============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. TYR 15 0.840 0.426 15.869 26.952 -99.200 -91.000 PHE 19 1.000 3.173 7.842 14.031 -99.200 -91.000 PHE 20 1.000 -4.723 12.304 13.784 -99.200 -91.000 TYR 29 0.840 6.642 24.901 16.381 -99.200 -91.000 PHE 30 1.000 8.188 22.836 12.239 -99.200 -91.000 TYR 31 0.840 4.592 22.957 7.273 -99.200 -91.000 TYR 39 0.840 1.706 24.445 18.643 -99.200 -91.000 PHE 40 1.000 4.771 27.852 21.669 -99.200 -91.000 TYR 47 0.840 -6.262 24.388 26.407 -99.200 -91.000 PHE 52 1.000 -0.475 26.469 26.413 -99.200 -91.000 PHE 61 1.000 8.363 6.831 12.422 -99.200 -91.000 PHE 77 1.000 11.223 31.098 30.610 -99.200 -91.000 PHE 81 1.000 15.733 31.144 34.256 -99.200 -91.000 PHE 92 1.000 22.229 23.480 23.288 -99.200 -91.000 TYR 96 0.840 15.756 17.019 17.907 -99.200 -91.000 TYR 106 0.840 34.362 12.205 22.881 -99.200 -91.000 TYR 111 0.840 23.101 18.108 23.080 -99.200 -91.000 HIS 119 0.900 27.399 21.546 33.891 -99.200 -91.000 PHE 127 1.000 32.716 29.171 33.602 -99.200 -91.000 PHE 128 1.000 43.010 28.073 29.908 -99.200 -91.000 PHE 141 1.000 33.102 43.482 17.866 -99.200 -91.000 TYR 145 0.840 32.158 42.509 13.992 -99.200 -91.000 PHE 149 1.000 30.854 48.187 11.347 -99.200 -91.000 PHE 164 1.000 25.491 42.758 9.845 -99.200 -91.000 PHE 173 1.000 34.762 30.104 12.243 -99.200 -91.000 PHE 175 1.000 35.389 38.940 18.222 -99.200 -91.000 TYR 180 0.840 35.912 32.161 21.523 -99.200 -91.000 PHE 181 1.000 40.241 28.736 19.346 -99.200 -91.000 TRP 201 1.040 28.061 19.749 12.780 -99.200 -91.000 TRP6 201 1.020 28.360 21.235 14.596 -99.200 -91.000 PHE 204 1.000 23.571 16.428 7.110 -99.200 -91.000 TRP 216 1.040 1.736 20.801 2.901 -99.200 -91.000 TRP6 216 1.020 1.133 18.519 2.720 -99.200 -91.000 PHE 217 1.000 4.362 20.527 -1.778 -99.200 -91.000 HIS 224 0.900 10.095 19.769 9.862 -99.200 -91.000 PHE 226 1.000 11.719 8.209 8.496 -99.200 -91.000 PHE 231 1.000 25.725 7.729 5.411 -99.200 -91.000 TYR 237 0.840 32.431 17.341 13.775 -99.200 -91.000 TYR 241 0.840 38.765 16.801 15.675 -99.200 -91.000 TYR 243 0.840 40.282 27.405 12.723 -99.200 -91.000 PHE 244 1.000 36.833 25.246 15.891 -99.200 -91.000 HIS 267 0.900 35.175 15.371 18.221 -99.200 -91.000 PHE 271 1.000 27.246 21.600 20.390 -99.200 -91.000 PHE 275 1.000 24.157 23.720 18.009 -99.200 -91.000 PHE 278 1.000 28.722 31.363 12.315 -99.200 -91.000 PHE 285 1.000 27.429 40.843 16.989 -99.200 -91.000 TRP 291 1.040 14.854 44.569 17.813 -99.200 -91.000 TRP6 291 1.020 12.550 44.970 17.460 -99.200 -91.000 HIS 300 0.900 20.222 55.573 14.235 -99.200 -91.000 TYR 314 0.840 34.306 58.584 32.166 -99.200 -91.000 TYR 335 0.840 22.116 44.579 30.081 -99.200 -91.000 TYR 348 0.840 12.086 21.971 24.936 -99.200 -91.000 PHE 355 1.000 8.586 21.083 40.188 -99.200 -91.000 HIS 360 0.900 1.825 36.796 35.984 -99.200 -91.000 PHE 364 1.000 -1.891 25.911 36.384 -99.200 -91.000 PHE 373 1.000 8.616 25.238 24.708 -99.200 -91.000 TYR 375 0.840 7.910 31.140 21.795 -99.200 -91.000 PHE 378 1.000 3.883 34.084 23.041 -99.200 -91.000 PHE 386 1.000 10.669 43.487 31.008 -99.200 -91.000 TYR 392 0.840 15.305 48.496 20.877 -99.200 -91.000 PHE 397 1.000 16.214 46.142 30.400 -99.200 -91.000 TYR 407 0.840 11.251 40.370 36.704 -99.200 -91.000 TRP 409 1.040 14.545 35.658 33.186 -99.200 -91.000 TRP6 409 1.020 12.199 35.358 33.295 -99.200 -91.000 TRP 410 1.040 21.188 37.277 27.330 -99.200 -91.000 TRP6 410 1.020 23.009 35.930 26.651 -99.200 -91.000 PHE 431 1.000 33.368 36.283 23.569 -99.200 -91.000 PHE 439 1.000 26.843 44.820 15.118 -99.200 -91.000 PHE 444 1.000 25.076 54.221 16.592 -99.200 -91.000 TYR 447 0.840 29.382 53.519 9.220 -99.200 -91.000 PHE 450 1.000 22.033 51.682 11.684 -99.200 -91.000 PHE 467 1.000 22.904 57.909 3.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3danA1 MET 1 HA 0.01 -0.11 0.15 -0.75 4.52 3.82 3danA1 MET 1 HB2 0.01 -0.11 0.04 -0.04 2.15 2.06 3danA1 MET 1 HB3 0.01 -0.01 0.05 -0.04 2.03 2.04 3danA1 MET 1 HG2 0.05 0.07 -0.08 -0.04 2.63 2.62 3danA1 MET 1 HG3 0.02 0.06 -0.46 -0.04 2.56 2.14 3danA1 MET 1 HE3 0.01 0.02 -0.03 -0.04 2.10 2.06 3danA1 ASP 2 H 0.01 0.04 0.06 -0.55 8.40 7.96 3danA1 ASP 2 HA 0.01 0.13 0.42 -0.75 4.63 4.44 3danA1 ASP 2 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 3danA1 ASP 2 HB3 0.00 -0.04 0.08 -0.04 2.70 2.70 3danA1 PRO 3 HA 0.00 0.17 0.35 -0.51 4.44 4.45 3danA1 PRO 3 HB2 0.00 0.02 -0.01 -0.04 2.28 2.24 3danA1 PRO 3 HB3 0.01 0.09 0.08 -0.04 2.02 2.17 3danA1 PRO 3 HG2 0.01 -0.04 0.03 -0.04 2.03 1.98 3danA1 PRO 3 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 3danA1 PRO 3 HD2 0.01 -0.00 0.23 -0.04 3.68 3.88 3danA1 PRO 3 HD3 0.02 0.27 0.20 -0.04 3.65 4.10 3danA1 SER 4 H 0.00 0.05 -0.45 -0.55 8.46 7.52 3danA1 SER 4 HA -0.01 0.13 0.40 -0.75 4.49 4.26 3danA1 SER 4 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 3danA1 SER 4 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 3danA1 SER 5 H -0.00 0.55 -0.50 -0.55 8.46 7.97 3danA1 SER 5 HA -0.01 0.10 0.68 -0.75 4.49 4.51 3danA1 SER 5 HB2 0.00 0.20 -0.00 -0.04 3.95 4.11 3danA1 SER 5 HB3 0.00 -0.02 0.12 -0.04 3.93 3.98 3danA1 LYS 6 H -0.02 0.31 -0.57 -0.55 8.42 7.59 3danA1 LYS 6 HA -0.03 0.31 0.66 -0.75 4.32 4.50 3danA1 LYS 6 HB2 -0.04 0.08 0.02 -0.04 1.87 1.90 3danA1 LYS 6 HB3 -0.07 -0.17 -0.40 -0.04 1.79 1.11 3danA1 LYS 6 HG2 0.00 0.01 -0.43 -0.04 1.46 1.00 3danA1 LYS 6 HG3 0.00 0.03 -0.35 -0.04 1.46 1.10 3danA1 LYS 6 HD2 0.00 -0.08 -0.17 -0.04 1.69 1.41 3danA1 LYS 6 HD3 0.00 -0.06 -0.30 -0.04 1.68 1.28 3danA1 LYS 6 HE2 0.07 0.17 -0.40 -0.04 2.99 2.79 3danA1 LYS 6 HE3 0.04 0.14 -0.30 -0.04 2.99 2.82 3danA1 PRO 7 HA -0.05 -0.00 0.37 -0.51 4.44 4.25 3danA1 PRO 7 HB2 -0.04 0.06 -0.05 -0.04 2.28 2.21 3danA1 PRO 7 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 3danA1 PRO 7 HG2 -0.06 -0.01 0.07 -0.04 2.03 1.98 3danA1 PRO 7 HG3 -0.02 0.01 0.07 -0.04 2.03 2.04 3danA1 PRO 7 HD2 -0.04 0.32 0.32 -0.04 3.68 4.23 3danA1 PRO 7 HD3 -0.02 0.20 0.01 -0.04 3.65 3.79 3danA1 LEU 8 H -0.06 0.07 0.17 -0.55 8.37 8.01 3danA1 LEU 8 HA -0.15 0.19 0.65 -0.75 4.35 4.29 3danA1 LEU 8 HB2 -0.05 -0.00 0.09 -0.04 1.64 1.64 3danA1 LEU 8 HB3 -0.04 -0.06 0.18 -0.04 1.64 1.68 3danA1 LEU 8 HG -0.02 0.01 -0.24 -0.04 1.64 1.35 3danA1 LEU 8 HD13 -0.03 0.04 -0.15 -0.04 0.93 0.75 3danA1 LEU 8 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3danA1 ARG 9 H -0.23 0.73 0.41 -0.55 8.46 8.81 3danA1 ARG 9 HA -0.01 0.11 0.92 -0.75 4.34 4.61 3danA1 ARG 9 HB2 -0.08 0.02 0.00 -0.04 1.90 1.80 3danA1 ARG 9 HB3 0.07 0.01 0.10 -0.04 1.80 1.95 3danA1 ARG 9 HG2 -0.11 0.05 -0.51 -0.04 1.67 1.05 3danA1 ARG 9 HG3 -0.03 0.02 -0.05 -0.04 1.67 1.56 3danA1 ARG 9 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 3danA1 ARG 9 HD3 -0.01 0.09 -0.04 -0.04 3.22 3.22 3danA1 GLU 10 H 0.06 0.09 0.15 -0.55 8.60 8.36 3danA1 GLU 10 HA 0.08 0.03 0.59 -0.75 4.29 4.24 3danA1 GLU 10 HB2 0.03 -0.04 0.09 -0.04 2.09 2.14 3danA1 GLU 10 HB3 0.04 -0.02 0.09 -0.04 1.99 2.06 3danA1 GLU 10 HG2 -0.01 0.23 -0.32 -0.04 2.34 2.20 3danA1 GLU 10 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 3danA1 ILE 11 H 0.05 0.07 0.17 -0.55 8.25 7.99 3danA1 ILE 11 HA -0.16 0.13 0.47 -0.75 4.18 3.87 3danA1 ILE 11 HB -0.09 -0.05 0.12 -0.04 1.89 1.83 3danA1 ILE 11 HG12 -0.23 0.01 -0.04 -0.04 1.49 1.18 3danA1 ILE 11 HG13 0.04 -0.06 0.13 -0.04 1.21 1.28 3danA1 ILE 11 HG23 -0.27 0.05 -0.19 -0.04 0.93 0.47 3danA1 ILE 11 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.70 3danA1 PRO 12 HA -0.21 0.02 0.50 -0.51 4.44 4.25 3danA1 PRO 12 HB2 -0.65 -0.02 0.08 -0.04 2.28 1.65 3danA1 PRO 12 HB3 -0.07 0.04 0.15 -0.04 2.02 2.10 3danA1 PRO 12 HG2 -0.14 -0.02 0.19 -0.04 2.03 2.03 3danA1 PRO 12 HG3 0.05 0.10 0.11 -0.04 2.03 2.25 3danA1 PRO 12 HD2 -0.28 0.07 0.25 -0.04 3.68 3.67 3danA1 PRO 12 HD3 0.08 0.23 0.27 -0.04 3.65 4.19 3danA1 GLY 13 H -0.51 0.05 0.15 -0.55 8.43 7.57 3danA1 GLY 13 HA2 -0.52 -0.01 0.40 -0.51 4.01 3.37 3danA1 GLY 13 HA3 -0.41 0.24 0.93 -0.51 4.01 4.27 3danA1 SER 14 H -0.14 0.31 0.17 -0.55 8.46 8.25 3danA1 SER 14 HA -0.31 0.18 0.75 -0.75 4.49 4.35 3danA1 SER 14 HB2 -0.07 0.09 -0.12 -0.04 3.95 3.81 3danA1 SER 14 HB3 -0.03 0.01 -0.01 -0.04 3.93 3.85 3danA1 TYR 15 H -0.08 0.13 0.12 -0.55 8.29 7.91 3danA1 TYR 15 HA 0.02 0.20 0.73 -0.75 4.56 4.76 3danA1 TYR 15 HB2 0.01 0.01 0.02 -0.04 3.06 3.07 3danA1 TYR 15 HB3 0.01 0.04 0.00 -0.04 2.98 2.99 3danA1 TYR 15 HD2 0.01 -0.01 -0.16 -0.04 7.15 6.96 3danA1 TYR 15 HE2 0.01 0.10 -0.01 -0.04 6.85 6.91 3danA1 GLY 16 H 0.07 -0.05 -0.03 -0.55 8.43 7.87 3danA1 GLY 16 HA2 0.08 -0.00 0.26 -0.51 4.01 3.83 3danA1 GLY 16 HA3 0.10 0.07 0.33 -0.51 4.01 4.00 3danA1 ILE 17 H 0.16 0.08 0.14 -0.55 8.25 8.08 3danA1 ILE 17 HA 0.10 0.14 0.50 -0.75 4.18 4.16 3danA1 ILE 17 HB 0.31 -0.09 0.19 -0.04 1.89 2.25 3danA1 ILE 17 HG12 0.04 0.06 0.05 -0.04 1.49 1.60 3danA1 ILE 17 HG13 0.10 -0.05 0.10 -0.04 1.21 1.32 3danA1 ILE 17 HG23 0.10 -0.03 -0.03 -0.04 0.93 0.93 3danA1 ILE 17 HD13 -0.09 0.01 0.03 -0.04 0.88 0.80 3danA1 PRO 18 HA 0.07 0.14 0.34 -0.51 4.44 4.48 3danA1 PRO 18 HB2 0.11 -0.17 0.17 -0.04 2.28 2.35 3danA1 PRO 18 HB3 0.07 0.11 0.08 -0.04 2.02 2.24 3danA1 PRO 18 HG2 0.06 0.02 0.11 -0.04 2.03 2.17 3danA1 PRO 18 HG3 0.06 0.11 0.13 -0.04 2.03 2.29 3danA1 PRO 18 HD2 0.08 0.01 0.20 -0.04 3.68 3.94 3danA1 PRO 18 HD3 0.08 0.26 0.32 -0.04 3.65 4.26 3danA1 PHE 19 H 0.24 0.02 0.03 -0.55 8.34 8.09 3danA1 PHE 19 HA -0.05 0.19 0.60 -0.75 4.62 4.60 3danA1 PHE 19 HB2 -0.01 0.01 0.11 -0.04 3.15 3.23 3danA1 PHE 19 HB3 0.04 -0.09 0.11 -0.04 3.06 3.08 3danA1 PHE 19 HD2 -0.06 0.00 -0.05 -0.04 7.28 7.13 3danA1 PHE 19 HE2 -0.45 -0.00 -0.01 -0.04 7.38 6.88 3danA1 PHE 19 HZ -0.36 0.01 0.01 -0.04 7.32 6.94 3danA1 PHE 20 H 0.34 -0.02 -0.06 -0.55 8.34 8.05 3danA1 PHE 20 HA -0.02 0.06 0.43 -0.75 4.62 4.34 3danA1 PHE 20 HB2 0.09 -0.02 0.10 -0.04 3.15 3.28 3danA1 PHE 20 HB3 0.05 -0.02 0.13 -0.04 3.06 3.17 3danA1 PHE 20 HD2 0.03 -0.02 -0.00 -0.04 7.28 7.24 3danA1 PHE 20 HE2 0.01 0.01 -0.02 -0.04 7.38 7.33 3danA1 PHE 20 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 3danA1 GLN 21 H 0.14 0.61 0.03 -0.55 8.47 8.70 3danA1 GLN 21 HA -0.32 -0.06 0.40 -0.75 4.36 3.63 3danA1 GLN 21 HB2 0.13 -0.26 0.14 -0.04 2.15 2.12 3danA1 GLN 21 HB3 0.04 0.34 0.01 -0.04 2.02 2.37 3danA1 GLN 21 HG2 0.06 0.02 -0.25 -0.04 2.40 2.18 3danA1 GLN 21 HG3 0.00 0.00 -0.16 -0.04 2.39 2.19 3danA1 GLN 21 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.85 3danA1 GLN 21 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.62 3danA1 PRO 22 HA -0.10 0.03 0.43 -0.51 4.44 4.28 3danA1 PRO 22 HB2 -0.19 0.01 0.05 -0.04 2.28 2.10 3danA1 PRO 22 HB3 -0.10 -0.00 0.11 -0.04 2.02 1.98 3danA1 PRO 22 HG2 -0.27 0.20 0.12 -0.04 2.03 2.05 3danA1 PRO 22 HG3 -0.11 0.16 0.21 -0.04 2.03 2.24 3danA1 PRO 22 HD2 -0.04 -0.13 -0.51 -0.04 3.68 2.96 3danA1 PRO 22 HD3 -0.02 0.15 0.01 -0.04 3.65 3.75 3danA1 ILE 23 H -0.31 0.36 -0.36 -0.55 8.25 7.40 3danA1 ILE 23 HA -0.22 0.13 0.53 -0.75 4.18 3.88 3danA1 ILE 23 HB -0.32 0.11 0.19 -0.04 1.89 1.83 3danA1 ILE 23 HG12 -0.39 0.03 0.05 -0.04 1.49 1.13 3danA1 ILE 23 HG13 -0.59 0.15 0.11 -0.04 1.21 0.84 3danA1 ILE 23 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.62 3danA1 ILE 23 HD13 -0.67 -0.05 0.00 -0.04 0.88 0.13 3danA1 LYS 24 H -0.40 0.47 0.04 -0.55 8.42 7.98 3danA1 LYS 24 HA -0.21 -0.00 0.42 -0.75 4.32 3.78 3danA1 LYS 24 HB2 -0.67 -0.01 0.10 -0.04 1.87 1.26 3danA1 LYS 24 HB3 -0.35 0.10 0.16 -0.04 1.79 1.65 3danA1 LYS 24 HG2 -0.12 0.01 -0.16 -0.04 1.46 1.15 3danA1 LYS 24 HG3 -0.16 -0.04 0.04 -0.04 1.46 1.26 3danA1 LYS 24 HD2 -0.17 -0.03 -0.01 -0.04 1.69 1.44 3danA1 LYS 24 HD3 -0.11 0.00 -0.03 -0.04 1.68 1.51 3danA1 LYS 24 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 3danA1 LYS 24 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3danA1 ASP 25 H -0.14 0.70 -0.17 -0.55 8.40 8.24 3danA1 ASP 25 HA 0.04 -0.01 0.42 -0.75 4.63 4.33 3danA1 ASP 25 HB2 -0.05 0.09 0.04 -0.04 2.71 2.75 3danA1 ASP 25 HB3 0.13 0.05 -0.05 -0.04 2.70 2.79 3danA1 ARG 26 H -0.14 0.51 -0.26 -0.55 8.46 8.02 3danA1 ARG 26 HA -0.37 0.04 0.43 -0.75 4.34 3.69 3danA1 ARG 26 HB2 -0.15 -0.02 0.07 -0.04 1.90 1.76 3danA1 ARG 26 HB3 -0.20 0.14 0.04 -0.04 1.80 1.74 3danA1 ARG 26 HG2 -0.05 0.16 0.14 -0.04 1.67 1.87 3danA1 ARG 26 HG3 0.14 -0.12 -0.26 -0.04 1.67 1.40 3danA1 ARG 26 HD2 -0.03 0.05 0.05 -0.04 3.22 3.25 3danA1 ARG 26 HD3 -0.14 0.05 -0.01 -0.04 3.22 3.09 3danA1 LEU 27 H -0.02 0.41 -0.41 -0.55 8.37 7.80 3danA1 LEU 27 HA 0.34 0.02 0.45 -0.75 4.35 4.40 3danA1 LEU 27 HB2 -0.03 0.21 0.15 -0.04 1.64 1.93 3danA1 LEU 27 HB3 0.03 -0.11 0.01 -0.04 1.64 1.53 3danA1 LEU 27 HG 0.00 0.40 0.07 -0.04 1.64 2.07 3danA1 LEU 27 HD13 -0.14 -0.05 -0.04 -0.04 0.93 0.66 3danA1 LEU 27 HD23 0.20 -0.03 -0.03 -0.04 0.89 1.00 3danA1 GLU 28 H -0.00 0.42 -0.19 -0.55 8.60 8.28 3danA1 GLU 28 HA 0.02 -0.05 0.39 -0.75 4.29 3.91 3danA1 GLU 28 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 3danA1 GLU 28 HB3 0.17 0.19 0.14 -0.04 1.99 2.46 3danA1 GLU 28 HG2 0.10 0.01 -0.17 -0.04 2.34 2.24 3danA1 GLU 28 HG3 0.02 -0.08 0.01 -0.04 2.34 2.24 3danA1 TYR 29 H -0.14 0.58 -0.14 -0.55 8.29 8.03 3danA1 TYR 29 HA -0.54 -0.02 0.30 -0.75 4.56 3.56 3danA1 TYR 29 HB2 -1.21 0.07 0.10 -0.04 3.06 1.97 3danA1 TYR 29 HB3 -0.86 0.10 0.17 -0.04 2.98 2.34 3danA1 TYR 29 HD2 -1.94 0.02 -0.13 -0.04 7.15 5.06 3danA1 TYR 29 HE2 -0.48 0.03 -0.03 -0.04 6.85 6.33 3danA1 PHE 30 H -0.18 0.52 -0.20 -0.55 8.34 7.92 3danA1 PHE 30 HA -0.29 0.10 0.68 -0.75 4.62 4.36 3danA1 PHE 30 HB2 -0.85 0.07 0.10 -0.04 3.15 2.43 3danA1 PHE 30 HB3 -0.96 -0.11 0.00 -0.04 3.06 1.95 3danA1 PHE 30 HD2 -0.10 -0.01 -0.03 -0.04 7.28 7.11 3danA1 PHE 30 HE2 -0.23 0.04 -0.14 -0.04 7.38 7.01 3danA1 PHE 30 HZ -0.35 0.04 -0.11 -0.04 7.32 6.85 3danA1 TYR 31 H -0.08 0.53 -0.05 -0.55 8.29 8.14 3danA1 TYR 31 HA 0.08 0.19 1.00 -0.75 4.56 5.08 3danA1 TYR 31 HB2 0.01 0.06 0.03 -0.04 3.06 3.12 3danA1 TYR 31 HB3 0.08 -0.12 0.13 -0.04 2.98 3.03 3danA1 TYR 31 HD2 0.10 0.06 0.03 -0.04 7.15 7.31 3danA1 TYR 31 HE2 0.13 0.08 -0.05 -0.04 6.85 6.97 3danA1 GLY 32 H 0.00 0.42 -0.00 -0.55 8.43 8.31 3danA1 GLY 32 HA2 0.03 -0.05 0.48 -0.51 4.01 3.97 3danA1 GLY 32 HA3 0.01 0.13 0.34 -0.51 4.01 3.98 3danA1 THR 33 H 0.02 0.06 0.16 -0.55 8.28 7.97 3danA1 THR 33 HA 0.03 0.04 0.45 -0.75 4.39 4.16 3danA1 THR 33 HB 0.02 0.00 0.06 -0.04 4.32 4.36 3danA1 THR 33 HG23 0.02 0.00 0.09 -0.04 1.22 1.30 3danA1 GLY 34 H 0.03 0.13 0.18 -0.55 8.43 8.22 3danA1 GLY 34 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 3danA1 GLY 34 HA3 0.03 0.13 0.66 -0.51 4.01 4.32 3danA1 GLY 35 H -0.01 0.46 -0.26 -0.55 8.43 8.07 3danA1 GLY 35 HA2 -0.11 0.24 0.26 -0.51 4.01 3.89 3danA1 GLY 35 HA3 -0.06 -0.02 0.39 -0.51 4.01 3.82 3danA1 ARG 36 H -0.29 0.18 0.22 -0.55 8.46 8.02 3danA1 ARG 36 HA -0.68 0.08 0.45 -0.75 4.34 3.44 3danA1 ARG 36 HB2 -0.81 0.00 0.10 -0.04 1.90 1.15 3danA1 ARG 36 HB3 -1.18 0.12 0.16 -0.04 1.80 0.86 3danA1 ARG 36 HG2 -0.07 -0.10 0.14 -0.04 1.67 1.60 3danA1 ARG 36 HG3 0.01 -0.00 -0.12 -0.04 1.67 1.52 3danA1 ARG 36 HD2 0.18 0.03 0.03 -0.04 3.22 3.43 3danA1 ARG 36 HD3 0.10 0.03 0.02 -0.04 3.22 3.32 3danA1 ASP 37 H 0.02 0.18 -0.11 -0.55 8.40 7.94 3danA1 ASP 37 HA 0.26 0.06 0.43 -0.75 4.63 4.63 3danA1 ASP 37 HB2 0.18 0.13 0.13 -0.04 2.71 3.12 3danA1 ASP 37 HB3 0.39 -0.02 -0.00 -0.04 2.70 3.02 3danA1 GLU 38 H 0.04 0.47 -0.36 -0.55 8.60 8.20 3danA1 GLU 38 HA 0.11 -0.04 0.42 -0.75 4.29 4.02 3danA1 GLU 38 HB2 0.04 -0.07 0.10 -0.04 2.09 2.12 3danA1 GLU 38 HB3 0.00 0.24 -0.13 -0.04 1.99 2.07 3danA1 GLU 38 HG2 0.01 0.17 0.02 -0.04 2.34 2.49 3danA1 GLU 38 HG3 -0.01 -0.05 -0.14 -0.04 2.34 2.10 3danA1 TYR 39 H -0.07 0.36 -0.35 -0.55 8.29 7.68 3danA1 TYR 39 HA -0.20 -0.01 0.30 -0.75 4.56 3.89 3danA1 TYR 39 HB2 -0.43 0.06 0.03 -0.04 3.06 2.67 3danA1 TYR 39 HB3 -0.83 0.20 0.16 -0.04 2.98 2.47 3danA1 TYR 39 HD2 -0.76 -0.02 -0.17 -0.04 7.15 6.16 3danA1 TYR 39 HE2 -0.11 0.00 -0.01 -0.04 6.85 6.70 3danA1 PHE 40 H -0.13 0.46 -0.24 -0.55 8.34 7.87 3danA1 PHE 40 HA 0.11 0.07 0.50 -0.75 4.62 4.54 3danA1 PHE 40 HB2 -0.37 0.11 0.14 -0.04 3.15 2.99 3danA1 PHE 40 HB3 -0.10 -0.06 -0.01 -0.04 3.06 2.85 3danA1 PHE 40 HD2 -0.33 -0.01 -0.06 -0.04 7.28 6.84 3danA1 PHE 40 HE2 -0.21 -0.00 -0.10 -0.04 7.38 7.03 3danA1 PHE 40 HZ 0.08 0.03 -0.08 -0.04 7.32 7.31 3danA1 ARG 41 H 0.32 0.69 0.08 -0.55 8.46 9.00 3danA1 ARG 41 HA 0.39 0.02 0.39 -0.75 4.34 4.38 3danA1 ARG 41 HB2 0.39 0.12 0.11 -0.04 1.90 2.48 3danA1 ARG 41 HB3 0.16 -0.01 0.08 -0.04 1.80 1.99 3danA1 ARG 41 HG2 0.10 -0.07 -0.03 -0.04 1.67 1.63 3danA1 ARG 41 HG3 0.10 0.02 0.02 -0.04 1.67 1.76 3danA1 ARG 41 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.15 3danA1 ARG 41 HD3 0.08 0.02 -0.05 -0.04 3.22 3.23 3danA1 SER 42 H 0.01 0.74 -0.16 -0.55 8.46 8.50 3danA1 SER 42 HA -0.06 -0.02 0.41 -0.75 4.49 4.06 3danA1 SER 42 HB2 -0.12 -0.10 0.04 -0.04 3.95 3.73 3danA1 SER 42 HB3 -0.06 0.03 0.10 -0.04 3.93 3.95 3danA1 ARG 43 H -0.20 0.38 -0.37 -0.55 8.46 7.71 3danA1 ARG 43 HA -0.52 -0.01 0.52 -0.75 4.34 3.58 3danA1 ARG 43 HB2 -0.62 0.16 0.12 -0.04 1.90 1.52 3danA1 ARG 43 HB3 -1.36 -0.03 -0.03 -0.04 1.80 0.34 3danA1 ARG 43 HG2 -0.38 -0.10 0.02 -0.04 1.67 1.17 3danA1 ARG 43 HG3 -0.44 0.06 0.05 -0.04 1.67 1.29 3danA1 ARG 43 HD2 -0.48 0.11 -0.02 -0.04 3.22 2.79 3danA1 ARG 43 HD3 -0.13 0.01 -0.03 -0.04 3.22 3.03 3danA1 MET 44 H -0.03 0.48 -0.14 -0.55 8.47 8.24 3danA1 MET 44 HA 0.17 0.26 0.41 -0.75 4.52 4.61 3danA1 MET 44 HB2 0.39 0.05 0.08 -0.04 2.15 2.63 3danA1 MET 44 HB3 0.19 0.11 0.14 -0.04 2.03 2.42 3danA1 MET 44 HG2 0.16 -0.07 -0.25 -0.04 2.63 2.43 3danA1 MET 44 HG3 0.28 0.03 -0.20 -0.04 2.56 2.62 3danA1 MET 44 HE3 0.39 -0.01 -0.05 -0.04 2.10 2.39 3danA1 GLN 45 H -0.03 0.51 -0.22 -0.55 8.47 8.19 3danA1 GLN 45 HA 0.00 0.01 0.42 -0.75 4.36 4.04 3danA1 GLN 45 HB2 -0.01 0.02 0.09 -0.04 2.15 2.22 3danA1 GLN 45 HB3 -0.07 0.10 0.14 -0.04 2.02 2.15 3danA1 GLN 45 HG2 -0.05 0.01 -0.19 -0.04 2.40 2.14 3danA1 GLN 45 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.31 3danA1 GLN 45 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 3danA1 GLN 45 HE22 -0.04 -0.00 -0.05 -0.04 7.69 7.56 3danA1 LYS 46 H -0.23 0.59 -0.07 -0.55 8.42 8.15 3danA1 LYS 46 HA -0.21 -0.03 0.39 -0.75 4.32 3.72 3danA1 LYS 46 HB2 -0.37 0.04 0.16 -0.04 1.87 1.66 3danA1 LYS 46 HB3 -0.77 0.07 0.20 -0.04 1.79 1.26 3danA1 LYS 46 HG2 -0.84 0.01 -0.21 -0.04 1.46 0.38 3danA1 LYS 46 HG3 -0.34 -0.06 0.04 -0.04 1.46 1.05 3danA1 LYS 46 HD2 -0.40 -0.00 -0.01 -0.04 1.69 1.24 3danA1 LYS 46 HD3 -1.01 0.02 -0.01 -0.04 1.68 0.65 3danA1 LYS 46 HE2 -0.18 -0.03 -0.01 -0.04 2.99 2.73 3danA1 LYS 46 HE3 -0.15 -0.03 -0.01 -0.04 2.99 2.75 3danA1 TYR 47 H -0.26 0.61 -0.20 -0.55 8.29 7.89 3danA1 TYR 47 HA -0.02 0.10 0.74 -0.75 4.56 4.62 3danA1 TYR 47 HB2 -0.06 0.13 0.01 -0.04 3.06 3.10 3danA1 TYR 47 HB3 0.02 -0.05 0.09 -0.04 2.98 3.00 3danA1 TYR 47 HD2 -0.29 0.08 -0.06 -0.04 7.15 6.84 3danA1 TYR 47 HE2 -0.18 0.01 -0.00 -0.04 6.85 6.63 3danA1 GLN 48 H 0.03 0.29 -0.42 -0.55 8.47 7.82 3danA1 GLN 48 HA 0.08 0.01 0.35 -0.75 4.36 4.05 3danA1 GLN 48 HB2 0.09 0.11 -0.11 -0.04 2.15 2.19 3danA1 GLN 48 HB3 0.08 -0.11 0.22 -0.04 2.02 2.17 3danA1 GLN 48 HG2 0.02 0.17 -0.10 -0.04 2.40 2.45 3danA1 GLN 48 HG3 0.04 -0.10 -0.01 -0.04 2.39 2.28 3danA1 GLN 48 HE21 0.01 -0.16 0.07 -0.04 6.97 6.86 3danA1 GLN 48 HE22 -0.00 0.69 0.21 -0.04 7.69 8.55 3danA1 SER 49 H 0.19 0.44 -0.06 -0.55 8.46 8.48 3danA1 SER 49 HA 0.20 -0.01 0.62 -0.75 4.49 4.55 3danA1 SER 49 HB2 0.22 0.22 -0.19 -0.04 3.95 4.16 3danA1 SER 49 HB3 0.25 0.04 -0.11 -0.04 3.93 4.07 3danA1 THR 50 H 0.19 0.09 0.13 -0.55 8.28 8.15 3danA1 THR 50 HA 0.27 0.23 0.64 -0.75 4.39 4.78 3danA1 THR 50 HB 0.13 -0.17 0.13 -0.04 4.32 4.38 3danA1 THR 50 HG23 0.20 0.03 -0.06 -0.04 1.22 1.35 3danA1 VAL 51 H 0.09 0.11 -0.26 -0.55 8.24 7.63 3danA1 VAL 51 HA -0.30 0.53 0.98 -0.75 4.13 4.59 3danA1 VAL 51 HB -0.54 -0.06 0.04 -0.04 2.12 1.52 3danA1 VAL 51 HG13 -0.54 0.03 -0.21 -0.04 0.97 0.21 3danA1 VAL 51 HG23 -0.03 -0.05 -0.17 -0.04 0.95 0.67 3danA1 PHE 52 H -0.57 0.50 0.22 -0.55 8.34 7.93 3danA1 PHE 52 HA -0.27 0.15 0.52 -0.75 4.62 4.27 3danA1 PHE 52 HB2 -0.23 0.06 -0.04 -0.04 3.15 2.90 3danA1 PHE 52 HB3 -0.08 0.08 -0.20 -0.04 3.06 2.82 3danA1 PHE 52 HD2 0.07 0.16 -0.55 -0.04 7.28 6.92 3danA1 PHE 52 HE2 0.16 -0.00 -0.17 -0.04 7.38 7.33 3danA1 PHE 52 HZ 0.26 -0.01 -0.05 -0.04 7.32 7.48 3danA1 ARG 53 H -0.11 0.76 0.32 -0.55 8.46 8.88 3danA1 ARG 53 HA 0.03 0.18 0.82 -0.75 4.34 4.62 3danA1 ARG 53 HB2 -0.36 -0.12 -0.17 -0.04 1.90 1.21 3danA1 ARG 53 HB3 -0.67 -0.03 -0.10 -0.04 1.80 0.96 3danA1 ARG 53 HG2 -0.05 -0.02 -0.05 -0.04 1.67 1.51 3danA1 ARG 53 HG3 -0.17 0.07 -0.12 -0.04 1.67 1.41 3danA1 ARG 53 HD2 -0.31 0.20 -0.18 -0.04 3.22 2.90 3danA1 ARG 53 HD3 -0.34 -0.10 -0.11 -0.04 3.22 2.63 3danA1 ALA 54 H 0.28 0.60 0.30 -0.55 8.40 9.04 3danA1 ALA 54 HA 0.15 0.05 0.45 -0.75 4.34 4.23 3danA1 ALA 54 HB3 0.32 0.04 -0.11 -0.04 1.41 1.62 3danA1 ASN 55 H 0.18 0.10 0.14 -0.55 8.53 8.41 3danA1 ASN 55 HA 0.09 0.24 0.71 -0.75 4.76 5.04 3danA1 ASN 55 HB2 0.07 -0.07 0.04 -0.04 2.88 2.87 3danA1 ASN 55 HB3 -0.02 0.06 -0.00 -0.04 2.79 2.79 3danA1 ASN 55 HD21 0.14 0.39 0.02 -0.04 7.03 7.54 3danA1 ASN 55 HD22 0.08 -0.07 -0.12 -0.04 7.74 7.59 3danA1 MET 56 H -0.07 0.48 0.30 -0.55 8.47 8.64 3danA1 MET 56 HA -0.28 0.14 0.86 -0.75 4.52 4.49 3danA1 MET 56 HB2 -0.10 0.02 0.03 -0.04 2.15 2.07 3danA1 MET 56 HB3 -0.24 0.12 0.04 -0.04 2.03 1.90 3danA1 MET 56 HG2 -0.07 -0.03 -0.45 -0.04 2.63 2.03 3danA1 MET 56 HG3 -0.40 -0.03 -0.16 -0.04 2.56 1.93 3danA1 MET 56 HE3 -0.64 0.01 -0.05 -0.04 2.10 1.37 3danA1 PRO 57 HA -0.30 0.05 0.34 -0.51 4.44 4.02 3danA1 PRO 57 HB2 -0.45 0.07 -0.02 -0.04 2.28 1.83 3danA1 PRO 57 HB3 -0.35 0.11 0.12 -0.04 2.02 1.85 3danA1 PRO 57 HG2 -2.29 0.05 0.04 -0.04 2.03 -0.21 3danA1 PRO 57 HG3 -1.06 -0.03 0.03 -0.04 2.03 0.93 3danA1 PRO 57 HD2 -0.82 0.12 0.15 -0.04 3.68 3.10 3danA1 PRO 57 HD3 -0.92 0.11 0.16 -0.04 3.65 2.96 3danA1 PRO 58 HA -0.22 0.06 0.38 -0.51 4.44 4.15 3danA1 PRO 58 HB2 -0.27 0.06 -0.00 -0.04 2.28 2.02 3danA1 PRO 58 HB3 -0.36 0.08 -0.14 -0.04 2.02 1.56 3danA1 PRO 58 HG2 -0.24 0.07 -0.10 -0.04 2.03 1.72 3danA1 PRO 58 HG3 -0.73 -0.02 -0.16 -0.04 2.03 1.08 3danA1 PRO 58 HD2 -0.06 0.06 0.15 -0.04 3.68 3.78 3danA1 PRO 58 HD3 -0.11 0.11 0.02 -0.04 3.65 3.62 3danA1 GLY 59 H -0.17 0.17 -0.06 -0.55 8.43 7.82 3danA1 GLY 59 HA2 -0.18 0.02 0.33 -0.51 4.01 3.67 3danA1 GLY 59 HA3 -0.22 0.10 0.50 -0.51 4.01 3.87 3danA1 PRO 60 HA -0.21 0.04 0.34 -0.51 4.44 4.10 3danA1 PRO 60 HB2 -0.61 0.03 0.14 -0.04 2.28 1.81 3danA1 PRO 60 HB3 -0.80 -0.04 0.16 -0.04 2.02 1.30 3danA1 PRO 60 HG2 -0.97 0.01 0.10 -0.04 2.03 1.13 3danA1 PRO 60 HG3 -0.94 0.00 0.18 -0.04 2.03 1.24 3danA1 PRO 60 HD2 -0.35 0.22 0.10 -0.04 3.68 3.61 3danA1 PRO 60 HD3 -0.33 0.09 0.20 -0.04 3.65 3.57 3danA1 PHE 61 H -0.59 0.09 0.15 -0.55 8.34 7.44 3danA1 PHE 61 HA 0.05 0.02 0.32 -0.75 4.62 4.26 3danA1 PHE 61 HB2 -0.25 0.50 0.25 -0.04 3.15 3.61 3danA1 PHE 61 HB3 0.09 -0.10 0.10 -0.04 3.06 3.11 3danA1 PHE 61 HD2 -0.24 0.07 0.00 -0.04 7.28 7.07 3danA1 PHE 61 HE2 0.11 -0.03 -0.00 -0.04 7.38 7.42 3danA1 PHE 61 HZ 0.10 -0.05 0.00 -0.04 7.32 7.34 3danA1 VAL 62 H -0.05 0.21 -0.18 -0.55 8.24 7.67 3danA1 VAL 62 HA 0.04 -0.06 0.39 -0.75 4.13 3.75 3danA1 VAL 62 HB -0.21 0.12 -0.09 -0.04 2.12 1.90 3danA1 VAL 62 HG13 -0.34 -0.03 -0.20 -0.04 0.97 0.36 3danA1 VAL 62 HG23 -0.08 0.00 -0.42 -0.04 0.95 0.42 3danA1 SER 63 H -0.08 0.56 -0.20 -0.55 8.46 8.19 3danA1 SER 63 HA 0.04 0.12 0.97 -0.75 4.49 4.87 3danA1 SER 63 HB2 -0.01 -0.01 -0.23 -0.04 3.95 3.66 3danA1 SER 63 HB3 -0.09 -0.03 -0.09 -0.04 3.93 3.68 3danA1 SER 64 H 0.03 0.16 0.12 -0.55 8.46 8.22 3danA1 SER 64 HA 0.03 0.17 0.55 -0.75 4.49 4.48 3danA1 SER 64 HB2 0.02 -0.07 0.13 -0.04 3.95 4.00 3danA1 SER 64 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 3danA1 ASN 65 H -0.02 0.20 -0.36 -0.55 8.53 7.80 3danA1 ASN 65 HA -0.06 0.08 0.54 -0.75 4.76 4.57 3danA1 ASN 65 HB2 -0.03 0.05 -0.19 -0.04 2.88 2.67 3danA1 ASN 65 HB3 -0.03 0.04 0.11 -0.04 2.79 2.86 3danA1 ASN 65 HD21 -0.07 -0.03 0.02 -0.04 7.03 6.91 3danA1 ASN 65 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 3danA1 PRO 66 HA -0.08 0.21 0.59 -0.51 4.44 4.66 3danA1 PRO 66 HB2 -0.09 -0.08 0.19 -0.04 2.28 2.25 3danA1 PRO 66 HB3 -0.12 0.02 0.11 -0.04 2.02 1.99 3danA1 PRO 66 HG2 -0.10 0.00 -0.00 -0.04 2.03 1.89 3danA1 PRO 66 HG3 -0.10 0.06 0.07 -0.04 2.03 2.02 3danA1 PRO 66 HD2 -0.08 0.08 0.13 -0.04 3.68 3.77 3danA1 PRO 66 HD3 -0.08 0.20 -0.07 -0.04 3.65 3.66 3danA1 LYS 67 H -0.18 0.04 -0.22 -0.55 8.42 7.51 3danA1 LYS 67 HA -0.22 0.13 0.61 -0.75 4.32 4.09 3danA1 LYS 67 HB2 -0.40 -0.01 0.09 -0.04 1.87 1.50 3danA1 LYS 67 HB3 -1.32 0.01 -0.02 -0.04 1.79 0.42 3danA1 LYS 67 HG2 -0.76 0.01 -0.04 -0.04 1.46 0.63 3danA1 LYS 67 HG3 -0.32 -0.03 0.04 -0.04 1.46 1.11 3danA1 LYS 67 HD2 -0.96 -0.03 -0.03 -0.04 1.69 0.64 3danA1 LYS 67 HD3 -0.27 -0.01 -0.01 -0.04 1.68 1.35 3danA1 LYS 67 HE2 -0.30 0.03 -0.00 -0.04 2.99 2.68 3danA1 LYS 67 HE3 -0.16 -0.04 -0.00 -0.04 2.99 2.75 3danA1 VAL 68 H 0.17 0.55 0.40 -0.55 8.24 8.81 3danA1 VAL 68 HA 0.06 0.21 0.89 -0.75 4.13 4.54 3danA1 VAL 68 HB 0.13 -0.00 -0.09 -0.04 2.12 2.12 3danA1 VAL 68 HG13 0.11 0.02 -0.37 -0.04 0.97 0.68 3danA1 VAL 68 HG23 0.08 0.02 -0.29 -0.04 0.95 0.71 3danA1 ILE 69 H 0.06 0.60 0.35 -0.55 8.25 8.70 3danA1 ILE 69 HA -0.00 0.13 0.82 -0.75 4.18 4.38 3danA1 ILE 69 HB -0.04 -0.01 0.11 -0.04 1.89 1.91 3danA1 ILE 69 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.36 3danA1 ILE 69 HG13 0.05 -0.02 -0.26 -0.04 1.21 0.95 3danA1 ILE 69 HG23 -0.15 -0.01 -0.24 -0.04 0.93 0.49 3danA1 ILE 69 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 3danA1 VAL 70 H -0.19 0.83 0.28 -0.55 8.24 8.61 3danA1 VAL 70 HA -0.03 0.24 0.78 -0.75 4.13 4.36 3danA1 VAL 70 HB -1.17 -0.02 0.03 -0.04 2.12 0.92 3danA1 VAL 70 HG13 -0.18 -0.02 -0.21 -0.04 0.97 0.52 3danA1 VAL 70 HG23 0.27 0.01 -0.17 -0.04 0.95 1.01 3danA1 LEU 71 H -0.28 0.71 0.46 -0.55 8.37 8.71 3danA1 LEU 71 HA -0.17 0.14 1.01 -0.75 4.35 4.57 3danA1 LEU 71 HB2 -0.23 -0.00 0.12 -0.04 1.64 1.48 3danA1 LEU 71 HB3 -0.10 -0.14 -0.06 -0.04 1.64 1.29 3danA1 LEU 71 HG -0.21 0.14 -0.15 -0.04 1.64 1.37 3danA1 LEU 71 HD13 -0.24 -0.00 -0.26 -0.04 0.93 0.39 3danA1 LEU 71 HD23 -0.14 0.02 -0.28 -0.04 0.89 0.45 3danA1 LEU 72 H -0.01 0.47 0.31 -0.55 8.37 8.59 3danA1 LEU 72 HA 0.10 0.21 1.07 -0.75 4.35 4.97 3danA1 LEU 72 HB2 0.21 -0.04 0.10 -0.04 1.64 1.87 3danA1 LEU 72 HB3 0.38 -0.02 0.10 -0.04 1.64 2.06 3danA1 LEU 72 HG -0.09 0.07 -0.25 -0.04 1.64 1.32 3danA1 LEU 72 HD13 0.51 -0.00 -0.08 -0.04 0.93 1.32 3danA1 LEU 72 HD23 -0.27 0.01 -0.09 -0.04 0.89 0.51 3danA1 ASP 73 H 0.09 0.01 0.13 -0.55 8.40 8.09 3danA1 ASP 73 HA 0.17 0.38 0.98 -0.75 4.63 5.40 3danA1 ASP 73 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.84 3danA1 ASP 73 HB3 0.11 0.06 0.07 -0.04 2.70 2.90 3danA1 ALA 74 H 0.20 0.18 0.21 -0.55 8.40 8.45 3danA1 ALA 74 HA 0.53 0.14 0.44 -0.75 4.34 4.70 3danA1 ALA 74 HB3 0.15 0.08 0.13 -0.04 1.41 1.73 3danA1 LYS 75 H -0.12 -0.08 -0.25 -0.55 8.42 7.41 3danA1 LYS 75 HA 0.12 0.19 0.63 -0.75 4.32 4.51 3danA1 LYS 75 HB2 -0.12 -0.01 -0.05 -0.04 1.87 1.65 3danA1 LYS 75 HB3 -0.32 -0.19 -0.04 -0.04 1.79 1.20 3danA1 LYS 75 HG2 -0.00 0.14 -0.26 -0.04 1.46 1.29 3danA1 LYS 75 HG3 -0.00 0.21 -0.23 -0.04 1.46 1.39 3danA1 LYS 75 HD2 0.08 -0.00 0.10 -0.04 1.69 1.82 3danA1 LYS 75 HD3 0.10 -0.01 -0.03 -0.04 1.68 1.70 3danA1 LYS 75 HE2 0.05 0.05 -0.05 -0.04 2.99 3.00 3danA1 LYS 75 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 3danA1 SER 76 H -0.01 -0.10 -0.09 -0.55 8.46 7.71 3danA1 SER 76 HA -0.01 0.17 0.67 -0.75 4.49 4.56 3danA1 SER 76 HB2 -0.02 0.01 -0.08 -0.04 3.95 3.82 3danA1 SER 76 HB3 0.02 0.07 -0.11 -0.04 3.93 3.87 3danA1 PHE 77 H 0.14 0.34 -0.06 -0.55 8.34 8.21 3danA1 PHE 77 HA -0.26 -0.00 0.22 -0.75 4.62 3.82 3danA1 PHE 77 HB2 0.01 0.17 -0.01 -0.04 3.15 3.28 3danA1 PHE 77 HB3 -0.22 0.07 -0.06 -0.04 3.06 2.81 3danA1 PHE 77 HD2 -0.69 0.03 -0.30 -0.04 7.28 6.28 3danA1 PHE 77 HE2 -0.17 -0.05 -0.32 -0.04 7.38 6.81 3danA1 PHE 77 HZ -0.02 0.09 -0.09 -0.04 7.32 7.26 3danA1 PRO 78 HA -1.32 0.03 0.28 -0.51 4.44 2.92 3danA1 PRO 78 HB2 -0.13 0.05 -0.10 -0.04 2.28 2.06 3danA1 PRO 78 HB3 -0.12 -0.02 0.02 -0.04 2.02 1.86 3danA1 PRO 78 HG2 0.12 0.12 -0.02 -0.04 2.03 2.21 3danA1 PRO 78 HG3 -0.43 0.01 -0.03 -0.04 2.03 1.54 3danA1 PRO 78 HD2 -0.04 0.23 -0.72 -0.04 3.68 3.10 3danA1 PRO 78 HD3 0.04 0.05 -0.22 -0.04 3.65 3.48 3danA1 ILE 79 H -0.31 0.53 -0.47 -0.55 8.25 7.45 3danA1 ILE 79 HA -0.23 -0.02 0.37 -0.75 4.18 3.55 3danA1 ILE 79 HB -0.13 0.05 0.07 -0.04 1.89 1.84 3danA1 ILE 79 HG12 0.05 -0.01 -0.12 -0.04 1.49 1.37 3danA1 ILE 79 HG13 -0.16 0.00 -0.16 -0.04 1.21 0.85 3danA1 ILE 79 HG23 -0.20 0.04 -0.18 -0.04 0.93 0.56 3danA1 ILE 79 HD13 -0.46 -0.02 0.01 -0.04 0.88 0.37 3danA1 LEU 80 H -0.66 0.61 -0.30 -0.55 8.37 7.47 3danA1 LEU 80 HA -0.26 0.04 0.19 -0.75 4.35 3.56 3danA1 LEU 80 HB2 -1.03 0.07 -0.08 -0.04 1.64 0.55 3danA1 LEU 80 HB3 -0.42 0.01 -0.14 -0.04 1.64 1.05 3danA1 LEU 80 HG -0.59 -0.03 -0.11 -0.04 1.64 0.86 3danA1 LEU 80 HD13 -1.20 -0.01 -0.12 -0.04 0.93 -0.43 3danA1 LEU 80 HD23 -0.25 -0.02 -0.38 -0.04 0.89 0.20 3danA1 PHE 81 H -0.49 0.50 -0.50 -0.55 8.34 7.30 3danA1 PHE 81 HA -0.13 0.20 0.64 -0.75 4.62 4.57 3danA1 PHE 81 HB2 -0.18 0.05 -0.02 -0.04 3.15 2.96 3danA1 PHE 81 HB3 -0.13 -0.07 0.05 -0.04 3.06 2.87 3danA1 PHE 81 HD2 -0.24 0.07 -0.22 -0.04 7.28 6.85 3danA1 PHE 81 HE2 -0.79 0.03 -0.21 -0.04 7.38 6.37 3danA1 PHE 81 HZ -0.73 0.01 -0.21 -0.04 7.32 6.35 3danA1 ASP 82 H -0.11 0.35 -0.20 -0.55 8.40 7.89 3danA1 ASP 82 HA -0.04 0.02 0.56 -0.75 4.63 4.42 3danA1 ASP 82 HB2 -0.12 0.08 0.13 -0.04 2.71 2.75 3danA1 ASP 82 HB3 -0.18 0.09 0.26 -0.04 2.70 2.83 3danA1 VAL 83 H -0.03 0.30 0.28 -0.55 8.24 8.24 3danA1 VAL 83 HA -0.04 0.32 0.44 -0.75 4.13 4.10 3danA1 VAL 83 HB -0.05 -0.04 0.18 -0.04 2.12 2.17 3danA1 VAL 83 HG13 -0.03 0.05 0.07 -0.04 0.97 1.02 3danA1 VAL 83 HG23 -0.03 0.07 0.11 -0.04 0.95 1.07 3danA1 SER 84 H -0.06 0.01 -0.44 -0.55 8.46 7.42 3danA1 SER 84 HA -0.04 0.13 0.58 -0.75 4.49 4.41 3danA1 SER 84 HB2 -0.04 -0.00 0.06 -0.04 3.95 3.93 3danA1 SER 84 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.85 3danA1 LYS 85 H -0.12 0.31 -0.18 -0.55 8.42 7.88 3danA1 LYS 85 HA -0.10 0.14 0.87 -0.75 4.32 4.48 3danA1 LYS 85 HB2 -0.37 0.14 0.06 -0.04 1.87 1.66 3danA1 LYS 85 HB3 -0.89 -0.04 -0.02 -0.04 1.79 0.80 3danA1 LYS 85 HG2 -0.33 0.01 -0.10 -0.04 1.46 1.00 3danA1 LYS 85 HG3 -0.24 -0.10 -0.20 -0.04 1.46 0.88 3danA1 LYS 85 HD2 -0.43 0.03 -0.01 -0.04 1.69 1.23 3danA1 LYS 85 HD3 -1.05 0.01 -0.04 -0.04 1.68 0.55 3danA1 LYS 85 HE2 -0.21 -0.02 -0.03 -0.04 2.99 2.69 3danA1 LYS 85 HE3 -0.18 -0.03 -0.04 -0.04 2.99 2.69 3danA1 VAL 86 H -0.07 0.44 0.12 -0.55 8.24 8.18 3danA1 VAL 86 HA 0.05 0.22 1.03 -0.75 4.13 4.68 3danA1 VAL 86 HB 0.01 -0.07 -0.19 -0.04 2.12 1.82 3danA1 VAL 86 HG13 0.00 -0.03 -0.37 -0.04 0.97 0.53 3danA1 VAL 86 HG23 -0.06 0.07 -0.26 -0.04 0.95 0.66 3danA1 GLU 87 H 0.03 0.85 0.29 -0.55 8.60 9.23 3danA1 GLU 87 HA -0.01 0.08 0.67 -0.75 4.29 4.27 3danA1 GLU 87 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 3danA1 GLU 87 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 3danA1 GLU 87 HG2 0.00 -0.15 -0.06 -0.04 2.34 2.09 3danA1 GLU 87 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 3danA1 LYS 88 H -0.02 0.10 0.07 -0.55 8.42 8.01 3danA1 LYS 88 HA 0.04 0.24 0.79 -0.75 4.32 4.63 3danA1 LYS 88 HB2 -0.03 -0.06 0.16 -0.04 1.87 1.89 3danA1 LYS 88 HB3 0.03 0.06 0.14 -0.04 1.79 1.98 3danA1 LYS 88 HG2 -0.00 -0.03 -0.45 -0.04 1.46 0.93 3danA1 LYS 88 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.36 3danA1 LYS 88 HD2 0.05 0.06 0.11 -0.04 1.69 1.87 3danA1 LYS 88 HD3 0.02 0.10 -0.01 -0.04 1.68 1.75 3danA1 LYS 88 HE2 0.07 -0.04 0.05 -0.04 2.99 3.03 3danA1 LYS 88 HE3 0.08 -0.10 0.03 -0.04 2.99 2.96 3danA1 LYS 89 H 0.02 0.20 -0.23 -0.55 8.42 7.86 3danA1 LYS 89 HA 0.03 0.28 0.88 -0.75 4.32 4.75 3danA1 LYS 89 HB2 0.00 -0.11 0.01 -0.04 1.87 1.73 3danA1 LYS 89 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 3danA1 LYS 89 HG2 0.01 0.06 -0.19 -0.04 1.46 1.30 3danA1 LYS 89 HG3 0.01 -0.01 0.11 -0.04 1.46 1.53 3danA1 LYS 89 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 3danA1 LYS 89 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 3danA1 LYS 89 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 3danA1 LYS 89 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3danA1 ASP 90 H 0.10 0.76 0.29 -0.55 8.40 9.00 3danA1 ASP 90 HA 0.21 -0.06 0.37 -0.75 4.63 4.40 3danA1 ASP 90 HB2 0.01 0.16 -0.12 -0.04 2.71 2.72 3danA1 ASP 90 HB3 -0.03 -0.01 0.15 -0.04 2.70 2.78 3danA1 LEU 91 H 0.12 0.11 -0.42 -0.55 8.37 7.63 3danA1 LEU 91 HA -0.03 0.43 0.88 -0.75 4.35 4.88 3danA1 LEU 91 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 3danA1 LEU 91 HB3 -0.00 0.12 -0.18 -0.04 1.64 1.54 3danA1 LEU 91 HG 0.06 -0.12 -0.47 -0.04 1.64 1.07 3danA1 LEU 91 HD13 0.12 0.01 -0.24 -0.04 0.93 0.78 3danA1 LEU 91 HD23 0.08 0.03 -0.17 -0.04 0.89 0.79 3danA1 PHE 92 H 0.25 0.03 -0.08 -0.55 8.34 7.98 3danA1 PHE 92 HA -0.01 0.14 0.42 -0.75 4.62 4.42 3danA1 PHE 92 HB2 -0.42 0.23 -0.06 -0.04 3.15 2.86 3danA1 PHE 92 HB3 -0.63 -0.10 -0.06 -0.04 3.06 2.24 3danA1 PHE 92 HD2 -0.26 0.04 -0.04 -0.04 7.28 6.98 3danA1 PHE 92 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.19 3danA1 PHE 92 HZ 0.32 -0.03 -0.06 -0.04 7.32 7.50 3danA1 THR 93 H 0.06 0.08 -0.34 -0.55 8.28 7.53 3danA1 THR 93 HA -0.15 0.27 0.91 -0.75 4.39 4.66 3danA1 THR 93 HB -0.19 0.01 0.09 -0.04 4.32 4.19 3danA1 THR 93 HG23 0.10 -0.03 -0.16 -0.04 1.22 1.08 3danA1 GLY 94 H -0.29 0.41 -0.48 -0.55 8.43 7.53 3danA1 GLY 94 HA2 -2.14 0.04 0.20 -0.51 4.01 1.60 3danA1 GLY 94 HA3 -0.71 0.13 0.65 -0.51 4.01 3.56 3danA1 THR 95 H -0.26 0.23 0.11 -0.55 8.28 7.81 3danA1 THR 95 HA -0.11 0.11 0.49 -0.75 4.39 4.13 3danA1 THR 95 HB -0.04 0.12 0.16 -0.04 4.32 4.52 3danA1 THR 95 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 3danA1 TYR 96 H -0.09 0.31 -0.68 -0.55 8.29 7.28 3danA1 TYR 96 HA -0.05 0.07 0.54 -0.75 4.56 4.36 3danA1 TYR 96 HB2 -0.03 0.10 -0.06 -0.04 3.06 3.03 3danA1 TYR 96 HB3 -0.06 -0.02 -0.39 -0.04 2.98 2.47 3danA1 TYR 96 HD2 -0.05 -0.01 -0.25 -0.04 7.15 6.80 3danA1 TYR 96 HE2 0.01 0.06 -0.10 -0.04 6.85 6.78 3danA1 MET 97 H 0.03 0.23 0.09 -0.55 8.47 8.28 3danA1 MET 97 HA -0.34 0.15 0.77 -0.75 4.52 4.36 3danA1 MET 97 HB2 -0.14 0.19 -0.10 -0.04 2.15 2.05 3danA1 MET 97 HB3 -0.14 -0.08 0.04 -0.04 2.03 1.81 3danA1 MET 97 HG2 -0.51 0.23 -0.14 -0.04 2.63 2.17 3danA1 MET 97 HG3 -0.73 -0.07 0.01 -0.04 2.56 1.73 3danA1 MET 97 HE3 -0.62 -0.03 -0.02 -0.04 2.10 1.38 3danA1 PRO 98 HA 0.14 0.09 0.49 -0.51 4.44 4.65 3danA1 PRO 98 HB2 0.03 -0.06 -0.03 -0.04 2.28 2.17 3danA1 PRO 98 HB3 0.11 0.07 0.17 -0.04 2.02 2.32 3danA1 PRO 98 HG2 0.15 -0.04 -0.02 -0.04 2.03 2.07 3danA1 PRO 98 HG3 0.09 0.30 0.00 -0.04 2.03 2.38 3danA1 PRO 98 HD2 -0.15 -0.01 0.10 -0.04 3.68 3.59 3danA1 PRO 98 HD3 -0.27 0.20 0.08 -0.04 3.65 3.62 3danA1 SER 99 H 0.06 0.14 0.19 -0.55 8.46 8.30 3danA1 SER 99 HA -0.02 0.13 0.43 -0.75 4.49 4.27 3danA1 SER 99 HB2 0.04 0.15 0.16 -0.04 3.95 4.25 3danA1 SER 99 HB3 0.05 0.03 0.14 -0.04 3.93 4.11 3danA1 THR 100 H -0.06 0.21 0.14 -0.55 8.28 8.03 3danA1 THR 100 HA -0.07 0.22 0.43 -0.75 4.39 4.21 3danA1 THR 100 HB -0.09 -0.06 -0.31 -0.04 4.32 3.82 3danA1 THR 100 HG23 -0.12 0.05 -0.13 -0.04 1.22 0.98 3danA1 LYS 101 H -0.02 0.10 -0.43 -0.55 8.42 7.52 3danA1 LYS 101 HA -0.07 0.08 0.39 -0.75 4.32 3.97 3danA1 LYS 101 HB2 0.02 0.02 -0.02 -0.04 1.87 1.85 3danA1 LYS 101 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 3danA1 LYS 101 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.42 3danA1 LYS 101 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 3danA1 LYS 101 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 3danA1 LYS 101 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.65 3danA1 LYS 101 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3danA1 LYS 101 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 3danA1 LEU 102 H 0.02 0.46 -0.54 -0.55 8.37 7.76 3danA1 LEU 102 HA 0.05 0.09 0.56 -0.75 4.35 4.30 3danA1 LEU 102 HB2 0.13 0.23 -0.01 -0.04 1.64 1.95 3danA1 LEU 102 HB3 0.28 0.00 0.05 -0.04 1.64 1.94 3danA1 LEU 102 HG 0.10 -0.16 -0.05 -0.04 1.64 1.49 3danA1 LEU 102 HD13 0.12 0.03 -0.09 -0.04 0.93 0.95 3danA1 LEU 102 HD23 0.19 0.01 -0.06 -0.04 0.89 0.99 3danA1 THR 103 H -0.02 0.29 -0.52 -0.55 8.28 7.48 3danA1 THR 103 HA 0.16 0.21 0.86 -0.75 4.39 4.86 3danA1 THR 103 HB 0.18 -0.06 0.17 -0.04 4.32 4.57 3danA1 THR 103 HG23 0.47 -0.00 -0.18 -0.04 1.22 1.46 3danA1 GLY 104 H -0.35 0.24 -0.26 -0.55 8.43 7.52 3danA1 GLY 104 HA2 -0.33 0.03 0.26 -0.51 4.01 3.46 3danA1 GLY 104 HA3 -1.28 0.04 0.31 -0.51 4.01 2.57 3danA1 GLY 105 H -0.17 0.51 -0.35 -0.55 8.43 7.87 3danA1 GLY 105 HA2 -0.17 -0.08 0.07 -0.51 4.01 3.32 3danA1 GLY 105 HA3 -0.31 0.09 0.57 -0.51 4.01 3.86 3danA1 TYR 106 H -0.05 0.42 -0.21 -0.55 8.29 7.89 3danA1 TYR 106 HA -0.06 0.17 0.85 -0.75 4.56 4.76 3danA1 TYR 106 HB2 -0.04 0.10 -0.05 -0.04 3.06 3.03 3danA1 TYR 106 HB3 -0.03 0.02 -0.16 -0.04 2.98 2.77 3danA1 TYR 106 HD2 -0.09 0.04 -0.07 -0.04 7.15 6.99 3danA1 TYR 106 HE2 0.11 -0.01 -0.10 -0.04 6.85 6.81 3danA1 ARG 107 H 0.09 0.18 0.08 -0.55 8.46 8.25 3danA1 ARG 107 HA -0.08 0.12 0.68 -0.75 4.34 4.30 3danA1 ARG 107 HB2 0.01 -0.04 0.17 -0.04 1.90 1.99 3danA1 ARG 107 HB3 -0.01 0.06 -0.01 -0.04 1.80 1.80 3danA1 ARG 107 HG2 -0.11 0.06 -0.00 -0.04 1.67 1.57 3danA1 ARG 107 HG3 -0.05 -0.03 -0.05 -0.04 1.67 1.50 3danA1 ARG 107 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.14 3danA1 ARG 107 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 3danA1 VAL 108 H -0.05 0.19 0.01 -0.55 8.24 7.84 3danA1 VAL 108 HA -0.07 0.13 0.45 -0.75 4.13 3.87 3danA1 VAL 108 HB -0.32 -0.07 0.10 -0.04 2.12 1.79 3danA1 VAL 108 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.87 3danA1 VAL 108 HG23 -0.96 -0.01 -0.04 -0.04 0.95 -0.10 3danA1 LEU 109 H -0.15 0.13 0.12 -0.55 8.37 7.92 3danA1 LEU 109 HA -0.10 0.08 0.29 -0.75 4.35 3.87 3danA1 LEU 109 HB2 -0.15 -0.01 0.10 -0.04 1.64 1.54 3danA1 LEU 109 HB3 -0.17 -0.05 0.09 -0.04 1.64 1.47 3danA1 LEU 109 HG -0.18 0.08 -0.28 -0.04 1.64 1.22 3danA1 LEU 109 HD13 -0.32 0.02 0.08 -0.04 0.93 0.66 3danA1 LEU 109 HD23 -0.23 -0.01 -0.17 -0.04 0.89 0.44 3danA1 SER 110 H -0.46 0.02 -0.20 -0.55 8.46 7.27 3danA1 SER 110 HA -0.38 0.16 0.38 -0.75 4.49 3.89 3danA1 SER 110 HB2 -1.37 -0.06 -0.01 -0.04 3.95 2.47 3danA1 SER 110 HB3 -2.29 0.10 0.04 -0.04 3.93 1.74 3danA1 TYR 111 H -0.22 0.42 -0.38 -0.55 8.29 7.56 3danA1 TYR 111 HA -0.04 0.09 0.75 -0.75 4.56 4.60 3danA1 TYR 111 HB2 -0.13 0.09 -0.01 -0.04 3.06 2.97 3danA1 TYR 111 HB3 -0.07 -0.11 0.17 -0.04 2.98 2.93 3danA1 TYR 111 HD2 -0.18 -0.08 -0.05 -0.04 7.15 6.80 3danA1 TYR 111 HE2 -0.21 -0.00 -0.06 -0.04 6.85 6.53 3danA1 LEU 112 H -0.01 0.56 -0.16 -0.55 8.37 8.22 3danA1 LEU 112 HA 0.03 -0.01 0.81 -0.75 4.35 4.43 3danA1 LEU 112 HB2 0.13 0.10 0.06 -0.04 1.64 1.89 3danA1 LEU 112 HB3 0.06 -0.07 0.03 -0.04 1.64 1.62 3danA1 LEU 112 HG -0.01 0.09 -0.24 -0.04 1.64 1.43 3danA1 LEU 112 HD13 -0.00 -0.03 -0.21 -0.04 0.93 0.65 3danA1 LEU 112 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 3danA1 ASP 113 H -0.01 -0.01 0.19 -0.55 8.40 8.02 3danA1 ASP 113 HA -0.11 0.31 0.54 -0.75 4.63 4.62 3danA1 ASP 113 HB2 -0.03 0.00 -0.07 -0.04 2.71 2.57 3danA1 ASP 113 HB3 -0.04 -0.09 0.08 -0.04 2.70 2.61 3danA1 PRO 114 HA -0.64 0.11 0.40 -0.51 4.44 3.80 3danA1 PRO 114 HB2 -0.13 -0.03 0.02 -0.04 2.28 2.10 3danA1 PRO 114 HB3 -0.19 0.15 0.07 -0.04 2.02 2.01 3danA1 PRO 114 HG2 -0.16 0.06 -0.05 -0.04 2.03 1.84 3danA1 PRO 114 HG3 -0.52 0.16 -0.17 -0.04 2.03 1.46 3danA1 PRO 114 HD2 -0.14 0.06 0.21 -0.04 3.68 3.77 3danA1 PRO 114 HD3 -0.21 0.22 0.23 -0.04 3.65 3.84 3danA1 SER 115 H -0.09 0.03 -0.45 -0.55 8.46 7.41 3danA1 SER 115 HA -0.02 0.11 0.44 -0.75 4.49 4.26 3danA1 SER 115 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 3danA1 SER 115 HB3 -0.03 0.05 0.05 -0.04 3.93 3.95 3danA1 GLU 116 H -0.03 0.51 -0.36 -0.55 8.60 8.17 3danA1 GLU 116 HA 0.01 0.16 0.71 -0.75 4.29 4.42 3danA1 GLU 116 HB2 0.04 0.05 0.14 -0.04 2.09 2.27 3danA1 GLU 116 HB3 0.02 -0.08 0.07 -0.04 1.99 1.96 3danA1 GLU 116 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 3danA1 GLU 116 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 3danA1 PRO 117 HA 0.02 0.11 0.43 -0.51 4.44 4.49 3danA1 PRO 117 HB2 0.01 -0.02 0.10 -0.04 2.28 2.32 3danA1 PRO 117 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 3danA1 PRO 117 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 3danA1 PRO 117 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 3danA1 PRO 117 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 3danA1 PRO 117 HD3 0.01 0.33 0.35 -0.04 3.65 4.30 3danA1 ARG 118 H 0.01 0.14 -0.18 -0.55 8.46 7.88 3danA1 ARG 118 HA -0.02 0.05 0.39 -0.75 4.34 4.01 3danA1 ARG 118 HB2 0.01 0.00 0.04 -0.04 1.90 1.91 3danA1 ARG 118 HB3 -0.02 0.02 -0.05 -0.04 1.80 1.71 3danA1 ARG 118 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 3danA1 ARG 118 HG3 0.01 0.03 0.02 -0.04 1.67 1.68 3danA1 ARG 118 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.11 3danA1 ARG 118 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 3danA1 HIS 119 H 0.09 0.41 -0.40 -0.55 8.41 7.97 3danA1 HIS 119 HA -0.07 -0.02 0.42 -0.75 4.63 4.21 3danA1 HIS 119 HB2 -0.04 -0.04 -0.06 -0.04 3.26 3.08 3danA1 HIS 119 HB3 -0.03 0.23 0.11 -0.04 3.20 3.47 3danA1 HIS 119 HD2 -0.07 0.12 -0.05 -0.04 6.97 6.92 3danA1 HIS 119 HE1 -0.02 0.11 -0.01 -0.04 7.75 7.78 3danA1 ALA 120 H 0.07 0.34 -0.08 -0.55 8.40 8.18 3danA1 ALA 120 HA -0.06 0.03 0.50 -0.75 4.34 4.06 3danA1 ALA 120 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 3danA1 GLN 121 H -0.04 0.46 -0.05 -0.55 8.47 8.30 3danA1 GLN 121 HA -0.05 0.05 0.41 -0.75 4.36 4.02 3danA1 GLN 121 HB2 -0.05 -0.04 0.12 -0.04 2.15 2.14 3danA1 GLN 121 HB3 -0.05 -0.01 -0.06 -0.04 2.02 1.86 3danA1 GLN 121 HG2 -0.03 0.07 0.06 -0.04 2.40 2.46 3danA1 GLN 121 HG3 -0.02 0.11 0.03 -0.04 2.39 2.48 3danA1 GLN 121 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 3danA1 GLN 121 HE22 -0.02 0.46 0.14 -0.04 7.69 8.22 3danA1 LEU 122 H -0.11 0.74 -0.04 -0.55 8.37 8.41 3danA1 LEU 122 HA -0.12 0.01 0.47 -0.75 4.35 3.96 3danA1 LEU 122 HB2 -0.16 0.17 0.16 -0.04 1.64 1.77 3danA1 LEU 122 HB3 -0.14 -0.12 0.05 -0.04 1.64 1.39 3danA1 LEU 122 HG -0.09 0.05 0.08 -0.04 1.64 1.64 3danA1 LEU 122 HD13 -0.09 -0.04 -0.03 -0.04 0.93 0.74 3danA1 LEU 122 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 3danA1 LYS 123 H -0.31 0.66 -0.12 -0.55 8.42 8.09 3danA1 LYS 123 HA -0.43 -0.03 0.47 -0.75 4.32 3.57 3danA1 LYS 123 HB2 -0.63 0.18 0.16 -0.04 1.87 1.54 3danA1 LYS 123 HB3 -0.45 0.01 0.08 -0.04 1.79 1.40 3danA1 LYS 123 HG2 -1.07 -0.08 -0.13 -0.04 1.46 0.14 3danA1 LYS 123 HG3 -0.52 -0.12 0.05 -0.04 1.46 0.83 3danA1 LYS 123 HD2 -0.35 0.05 0.00 -0.04 1.69 1.35 3danA1 LYS 123 HD3 -0.15 0.07 -0.14 -0.04 1.68 1.43 3danA1 LYS 123 HE2 0.10 -0.15 -0.17 -0.04 2.99 2.73 3danA1 LYS 123 HE3 -0.07 -0.15 -0.04 -0.04 2.99 2.68 3danA1 ASN 124 H -0.20 0.60 -0.18 -0.55 8.53 8.21 3danA1 ASN 124 HA 0.05 -0.01 0.44 -0.75 4.76 4.49 3danA1 ASN 124 HB2 -0.04 0.23 0.22 -0.04 2.88 3.24 3danA1 ASN 124 HB3 0.03 -0.06 0.01 -0.04 2.79 2.73 3danA1 ASN 124 HD21 0.05 -0.08 0.02 -0.04 7.03 6.98 3danA1 ASN 124 HD22 0.01 0.02 -0.02 -0.04 7.74 7.72 3danA1 LEU 125 H -0.11 0.41 -0.30 -0.55 8.37 7.82 3danA1 LEU 125 HA 0.03 0.02 0.40 -0.75 4.35 4.05 3danA1 LEU 125 HB2 -0.06 0.09 0.11 -0.04 1.64 1.74 3danA1 LEU 125 HB3 -0.08 0.17 0.19 -0.04 1.64 1.87 3danA1 LEU 125 HG 0.00 -0.05 -0.18 -0.04 1.64 1.37 3danA1 LEU 125 HD13 0.00 0.04 0.00 -0.04 0.93 0.93 3danA1 LEU 125 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.74 3danA1 LEU 126 H -0.17 0.52 -0.15 -0.55 8.37 8.02 3danA1 LEU 126 HA -0.07 -0.00 0.49 -0.75 4.35 4.01 3danA1 LEU 126 HB2 -0.26 0.15 0.14 -0.04 1.64 1.63 3danA1 LEU 126 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.43 3danA1 LEU 126 HG -0.14 0.23 0.07 -0.04 1.64 1.75 3danA1 LEU 126 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.76 3danA1 LEU 126 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 3danA1 PHE 127 H -0.11 0.53 -0.21 -0.55 8.34 7.99 3danA1 PHE 127 HA 0.00 0.02 0.44 -0.75 4.62 4.32 3danA1 PHE 127 HB2 0.04 0.17 0.20 -0.04 3.15 3.51 3danA1 PHE 127 HB3 0.04 -0.07 0.03 -0.04 3.06 3.01 3danA1 PHE 127 HD2 0.01 -0.05 0.00 -0.04 7.28 7.20 3danA1 PHE 127 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 3danA1 PHE 127 HZ 0.00 -0.02 -0.45 -0.04 7.32 6.81 3danA1 PHE 128 H 0.26 0.51 -0.26 -0.55 8.34 8.30 3danA1 PHE 128 HA 0.06 -0.01 0.42 -0.75 4.62 4.34 3danA1 PHE 128 HB2 0.03 0.01 0.12 -0.04 3.15 3.27 3danA1 PHE 128 HB3 0.00 0.23 0.21 -0.04 3.06 3.46 3danA1 PHE 128 HD2 0.01 0.01 -0.01 -0.04 7.28 7.25 3danA1 PHE 128 HE2 0.01 -0.01 -0.17 -0.04 7.38 7.17 3danA1 PHE 128 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 3danA1 MET 129 H 0.06 0.45 -0.12 -0.55 8.47 8.31 3danA1 MET 129 HA -0.27 0.02 0.39 -0.75 4.52 3.90 3danA1 MET 129 HB2 -0.04 -0.01 0.13 -0.04 2.15 2.19 3danA1 MET 129 HB3 -0.17 0.11 0.17 -0.04 2.03 2.10 3danA1 MET 129 HG2 -0.51 0.00 -0.18 -0.04 2.63 1.89 3danA1 MET 129 HG3 -0.21 0.03 0.05 -0.04 2.56 2.39 3danA1 MET 129 HE3 -0.94 -0.01 -0.06 -0.04 2.10 1.05 3danA1 LEU 130 H -0.05 0.55 -0.20 -0.55 8.37 8.12 3danA1 LEU 130 HA -0.06 0.01 0.43 -0.75 4.35 3.97 3danA1 LEU 130 HB2 0.08 0.13 0.19 -0.04 1.64 2.00 3danA1 LEU 130 HB3 0.08 -0.09 0.01 -0.04 1.64 1.60 3danA1 LEU 130 HG -0.08 0.16 0.03 -0.04 1.64 1.72 3danA1 LEU 130 HD13 0.17 -0.05 -0.09 -0.04 0.93 0.92 3danA1 LEU 130 HD23 -0.23 -0.03 -0.02 -0.04 0.89 0.56 3danA1 LYS 131 H -0.02 0.67 -0.00 -0.55 8.42 8.51 3danA1 LYS 131 HA 0.01 -0.03 0.46 -0.75 4.32 4.00 3danA1 LYS 131 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 3danA1 LYS 131 HB3 -0.04 0.11 0.18 -0.04 1.79 1.99 3danA1 LYS 131 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 3danA1 LYS 131 HG3 -0.02 0.00 -0.18 -0.04 1.46 1.23 3danA1 LYS 131 HD2 0.01 -0.04 0.16 -0.04 1.69 1.78 3danA1 LYS 131 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 3danA1 LYS 131 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 3danA1 LYS 131 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 3danA1 ASN 132 H -0.30 0.65 -0.19 -0.55 8.53 8.14 3danA1 ASN 132 HA -0.18 -0.04 0.41 -0.75 4.76 4.20 3danA1 ASN 132 HB2 -0.93 0.04 0.11 -0.04 2.88 2.06 3danA1 ASN 132 HB3 -0.39 0.16 0.12 -0.04 2.79 2.65 3danA1 ASN 132 HD21 -0.04 -0.07 0.00 -0.04 7.03 6.89 3danA1 ASN 132 HD22 -0.13 0.15 -0.02 -0.04 7.74 7.70 3danA1 SER 133 H -0.06 0.35 -0.49 -0.55 8.46 7.72 3danA1 SER 133 HA -0.02 0.19 0.84 -0.75 4.49 4.74 3danA1 SER 133 HB2 0.00 0.04 -0.04 -0.04 3.95 3.91 3danA1 SER 133 HB3 -0.00 0.10 0.07 -0.04 3.93 4.06 3danA1 SER 134 H 0.01 0.48 -0.19 -0.55 8.46 8.21 3danA1 SER 134 HA 0.09 -0.02 0.36 -0.75 4.49 4.17 3danA1 SER 134 HB2 0.04 -0.09 0.07 -0.04 3.95 3.93 3danA1 SER 134 HB3 0.04 0.06 0.21 -0.04 3.93 4.20 3danA1 ASN 135 H 0.02 0.22 -0.25 -0.55 8.53 7.98 3danA1 ASN 135 HA 0.04 0.06 0.56 -0.75 4.76 4.67 3danA1 ASN 135 HB2 0.02 0.08 0.06 -0.04 2.88 2.99 3danA1 ASN 135 HB3 0.02 -0.00 0.06 -0.04 2.79 2.83 3danA1 ASN 135 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 3danA1 ASN 135 HD22 0.02 0.03 0.02 -0.04 7.74 7.76 3danA1 ARG 136 H 0.04 0.53 -0.18 -0.55 8.46 8.30 3danA1 ARG 136 HA 0.06 0.12 0.86 -0.75 4.34 4.63 3danA1 ARG 136 HB2 0.02 0.24 0.20 -0.04 1.90 2.31 3danA1 ARG 136 HB3 0.03 -0.07 0.09 -0.04 1.80 1.81 3danA1 ARG 136 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.58 3danA1 ARG 136 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 3danA1 ARG 136 HD2 0.00 0.04 0.11 -0.04 3.22 3.33 3danA1 ARG 136 HD3 0.01 -0.07 0.03 -0.04 3.22 3.15 3danA1 VAL 137 H 0.10 0.37 -0.07 -0.55 8.24 8.09 3danA1 VAL 137 HA 0.28 0.02 0.30 -0.75 4.13 3.97 3danA1 VAL 137 HB 0.10 0.02 0.13 -0.04 2.12 2.33 3danA1 VAL 137 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.86 3danA1 VAL 137 HG23 0.25 0.08 -0.06 -0.04 0.95 1.18 3danA1 ILE 138 H 0.08 0.20 -0.09 -0.55 8.25 7.89 3danA1 ILE 138 HA 0.07 0.03 0.39 -0.75 4.18 3.92 3danA1 ILE 138 HB 0.05 0.09 0.10 -0.04 1.89 2.08 3danA1 ILE 138 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.33 3danA1 ILE 138 HG13 0.02 0.00 0.03 -0.04 1.21 1.21 3danA1 ILE 138 HG23 0.03 0.05 -0.11 -0.04 0.93 0.85 3danA1 ILE 138 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.71 3danA1 PRO 139 HA 0.08 0.03 0.45 -0.51 4.44 4.49 3danA1 PRO 139 HB2 0.07 0.08 0.06 -0.04 2.28 2.46 3danA1 PRO 139 HB3 0.06 0.00 0.09 -0.04 2.02 2.12 3danA1 PRO 139 HG2 0.05 0.17 0.12 -0.04 2.03 2.33 3danA1 PRO 139 HG3 0.05 0.00 0.07 -0.04 2.03 2.12 3danA1 PRO 139 HD2 0.09 0.16 -0.30 -0.04 3.68 3.58 3danA1 PRO 139 HD3 0.06 0.02 0.06 -0.04 3.65 3.76 3danA1 GLN 140 H 0.17 0.69 -0.17 -0.55 8.47 8.62 3danA1 GLN 140 HA 0.13 -0.00 0.50 -0.75 4.36 4.24 3danA1 GLN 140 HB2 0.25 0.18 0.02 -0.04 2.15 2.55 3danA1 GLN 140 HB3 0.18 -0.10 -0.02 -0.04 2.02 2.03 3danA1 GLN 140 HG2 0.08 0.13 0.07 -0.04 2.40 2.64 3danA1 GLN 140 HG3 0.03 0.07 -0.24 -0.04 2.39 2.21 3danA1 GLN 140 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.87 3danA1 GLN 140 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 3danA1 PHE 141 H 0.37 0.55 -0.16 -0.55 8.34 8.55 3danA1 PHE 141 HA -0.13 -0.01 0.48 -0.75 4.62 4.21 3danA1 PHE 141 HB2 -0.26 0.13 0.13 -0.04 3.15 3.10 3danA1 PHE 141 HB3 -0.11 0.06 0.14 -0.04 3.06 3.11 3danA1 PHE 141 HD2 -0.97 0.02 -0.18 -0.04 7.28 6.11 3danA1 PHE 141 HE2 -0.38 0.04 -0.18 -0.04 7.38 6.82 3danA1 PHE 141 HZ -0.71 -0.03 -0.06 -0.04 7.32 6.49 3danA1 GLU 142 H 0.21 0.61 -0.06 -0.55 8.60 8.81 3danA1 GLU 142 HA 0.16 0.01 0.35 -0.75 4.29 4.05 3danA1 GLU 142 HB2 0.09 0.11 0.15 -0.04 2.09 2.41 3danA1 GLU 142 HB3 0.08 -0.04 0.01 -0.04 1.99 2.00 3danA1 GLU 142 HG2 0.12 -0.06 0.03 -0.04 2.34 2.39 3danA1 GLU 142 HG3 0.13 0.38 0.11 -0.04 2.34 2.92 3danA1 THR 143 H 0.08 0.53 -0.16 -0.55 8.28 8.18 3danA1 THR 143 HA 0.01 0.02 0.39 -0.75 4.39 4.06 3danA1 THR 143 HB 0.05 0.07 0.16 -0.04 4.32 4.56 3danA1 THR 143 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 3danA1 THR 144 H 0.02 0.59 -0.12 -0.55 8.28 8.22 3danA1 THR 144 HA -0.11 -0.01 0.41 -0.75 4.39 3.93 3danA1 THR 144 HB -0.07 0.08 0.17 -0.04 4.32 4.47 3danA1 THR 144 HG23 -0.24 -0.03 -0.02 -0.04 1.22 0.90 3danA1 TYR 145 H -0.13 0.77 -0.04 -0.55 8.29 8.33 3danA1 TYR 145 HA -0.48 -0.01 0.62 -0.75 4.56 3.94 3danA1 TYR 145 HB2 -0.53 0.20 0.07 -0.04 3.06 2.77 3danA1 TYR 145 HB3 -0.68 -0.04 0.04 -0.04 2.98 2.27 3danA1 TYR 145 HD2 -0.70 0.09 0.05 -0.04 7.15 6.55 3danA1 TYR 145 HE2 -0.15 -0.00 -0.05 -0.04 6.85 6.61 3danA1 THR 146 H -0.09 0.49 -0.31 -0.55 8.28 7.82 3danA1 THR 146 HA 0.09 0.05 0.52 -0.75 4.39 4.29 3danA1 THR 146 HB -0.01 0.13 0.18 -0.04 4.32 4.58 3danA1 THR 146 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 3danA1 GLU 147 H -0.11 0.47 -0.13 -0.55 8.60 8.28 3danA1 GLU 147 HA -0.05 0.00 0.39 -0.75 4.29 3.89 3danA1 GLU 147 HB2 -0.15 0.19 0.18 -0.04 2.09 2.28 3danA1 GLU 147 HB3 -0.08 -0.08 0.04 -0.04 1.99 1.83 3danA1 GLU 147 HG2 -0.04 -0.08 0.05 -0.04 2.34 2.22 3danA1 GLU 147 HG3 -0.06 0.43 0.20 -0.04 2.34 2.87 3danA1 LEU 148 H -0.32 0.42 -0.17 -0.55 8.37 7.76 3danA1 LEU 148 HA -0.17 -0.00 0.37 -0.75 4.35 3.80 3danA1 LEU 148 HB2 -0.50 0.02 0.11 -0.04 1.64 1.23 3danA1 LEU 148 HB3 -0.65 0.11 0.17 -0.04 1.64 1.23 3danA1 LEU 148 HG -0.06 -0.01 -0.31 -0.04 1.64 1.22 3danA1 LEU 148 HD13 -0.21 0.00 -0.12 -0.04 0.93 0.56 3danA1 LEU 148 HD23 -0.14 0.00 -0.03 -0.04 0.89 0.68 3danA1 PHE 149 H -0.29 0.62 -0.16 -0.55 8.34 7.95 3danA1 PHE 149 HA 0.08 -0.03 0.40 -0.75 4.62 4.32 3danA1 PHE 149 HB2 0.02 0.11 0.15 -0.04 3.15 3.40 3danA1 PHE 149 HB3 0.19 -0.05 0.01 -0.04 3.06 3.17 3danA1 PHE 149 HD2 0.05 -0.05 -0.06 -0.04 7.28 7.18 3danA1 PHE 149 HE2 0.06 -0.07 -0.19 -0.04 7.38 7.14 3danA1 PHE 149 HZ -0.22 0.03 -0.05 -0.04 7.32 7.04 3danA1 GLU 150 H 0.09 0.66 -0.14 -0.55 8.60 8.67 3danA1 GLU 150 HA 0.08 0.01 0.43 -0.75 4.29 4.06 3danA1 GLU 150 HB2 0.01 0.11 0.14 -0.04 2.09 2.30 3danA1 GLU 150 HB3 0.02 -0.07 0.04 -0.04 1.99 1.93 3danA1 GLU 150 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 3danA1 GLU 150 HG3 0.05 0.33 0.12 -0.04 2.34 2.79 3danA1 GLY 151 H 0.01 0.53 -0.27 -0.55 8.43 8.15 3danA1 GLY 151 HA2 0.00 -0.00 0.47 -0.51 4.01 3.97 3danA1 GLY 151 HA3 -0.01 0.07 0.32 -0.51 4.01 3.87 3danA1 LEU 152 H 0.07 0.59 -0.02 -0.55 8.37 8.46 3danA1 LEU 152 HA 0.03 -0.01 0.44 -0.75 4.35 4.06 3danA1 LEU 152 HB2 0.16 0.10 0.13 -0.04 1.64 1.99 3danA1 LEU 152 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.57 3danA1 LEU 152 HG 0.06 0.10 0.02 -0.04 1.64 1.78 3danA1 LEU 152 HD13 0.34 -0.02 -0.10 -0.04 0.93 1.11 3danA1 LEU 152 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 3danA1 GLU 153 H 0.08 0.69 -0.17 -0.55 8.60 8.65 3danA1 GLU 153 HA -0.03 -0.01 0.38 -0.75 4.29 3.87 3danA1 GLU 153 HB2 0.09 0.22 0.21 -0.04 2.09 2.57 3danA1 GLU 153 HB3 0.03 -0.01 -0.05 -0.04 1.99 1.93 3danA1 GLU 153 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 3danA1 GLU 153 HG3 0.13 -0.01 -0.00 -0.04 2.34 2.42 3danA1 ALA 154 H 0.02 0.53 -0.16 -0.55 8.40 8.25 3danA1 ALA 154 HA -0.00 0.01 0.46 -0.75 4.34 4.05 3danA1 ALA 154 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 3danA1 GLU 155 H 0.00 0.55 -0.16 -0.55 8.60 8.45 3danA1 GLU 155 HA -0.00 -0.01 0.41 -0.75 4.29 3.94 3danA1 GLU 155 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 3danA1 GLU 155 HB3 0.00 0.10 0.20 -0.04 1.99 2.26 3danA1 GLU 155 HG2 0.01 0.17 -0.04 -0.04 2.34 2.44 3danA1 GLU 155 HG3 0.00 -0.05 0.09 -0.04 2.34 2.34 3danA1 LEU 156 H -0.01 0.61 -0.22 -0.55 8.37 8.20 3danA1 LEU 156 HA -0.01 -0.02 0.18 -0.75 4.35 3.75 3danA1 LEU 156 HB2 -0.04 0.05 -0.06 -0.04 1.64 1.54 3danA1 LEU 156 HB3 -0.07 0.12 0.05 -0.04 1.64 1.69 3danA1 LEU 156 HG -0.09 0.02 -0.30 -0.04 1.64 1.22 3danA1 LEU 156 HD13 -0.00 -0.00 -0.48 -0.04 0.93 0.40 3danA1 LEU 156 HD23 -0.16 -0.03 -0.31 -0.04 0.89 0.35 3danA1 ALA 157 H -0.03 0.57 -0.15 -0.55 8.40 8.24 3danA1 ALA 157 HA -0.03 0.00 0.38 -0.75 4.34 3.94 3danA1 ALA 157 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3danA1 LYS 158 H -0.01 0.38 -0.30 -0.55 8.42 7.94 3danA1 LYS 158 HA 0.00 0.09 0.72 -0.75 4.32 4.38 3danA1 LYS 158 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.84 3danA1 LYS 158 HB3 -0.00 0.10 0.14 -0.04 1.79 1.98 3danA1 LYS 158 HG2 0.00 -0.06 -0.00 -0.04 1.46 1.35 3danA1 LYS 158 HG3 0.00 0.02 -0.15 -0.04 1.46 1.29 3danA1 LYS 158 HD2 0.00 0.04 0.15 -0.04 1.69 1.84 3danA1 LYS 158 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 3danA1 LYS 158 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 3danA1 LYS 158 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3danA1 ASN 159 H 0.00 0.42 0.03 -0.55 8.53 8.43 3danA1 ASN 159 HA 0.01 0.20 1.09 -0.75 4.76 5.30 3danA1 ASN 159 HB2 0.01 0.20 0.16 -0.04 2.88 3.20 3danA1 ASN 159 HB3 0.01 -0.09 0.14 -0.04 2.79 2.80 3danA1 ASN 159 HD21 0.00 -0.09 0.00 -0.04 7.03 6.90 3danA1 ASN 159 HD22 0.00 0.26 0.17 -0.04 7.74 8.13 3danA1 GLY 160 H 0.01 0.67 0.16 -0.55 8.43 8.72 3danA1 GLY 160 HA2 0.03 0.04 0.38 -0.51 4.01 3.94 3danA1 GLY 160 HA3 0.02 0.08 0.66 -0.51 4.01 4.26 3danA1 LYS 161 H 0.01 0.21 -0.33 -0.55 8.42 7.76 3danA1 LYS 161 HA 0.02 0.29 0.66 -0.75 4.32 4.55 3danA1 LYS 161 HB2 0.02 -0.02 -0.12 -0.04 1.87 1.71 3danA1 LYS 161 HB3 0.02 -0.11 -0.08 -0.04 1.79 1.58 3danA1 LYS 161 HG2 0.03 0.05 0.03 -0.04 1.46 1.53 3danA1 LYS 161 HG3 0.03 0.08 -0.42 -0.04 1.46 1.11 3danA1 LYS 161 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 3danA1 LYS 161 HD3 0.02 -0.07 -0.10 -0.04 1.68 1.49 3danA1 LYS 161 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 3danA1 LYS 161 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.90 3danA1 ALA 162 H 0.03 0.49 0.11 -0.55 8.40 8.48 3danA1 ALA 162 HA 0.02 0.11 0.74 -0.75 4.34 4.45 3danA1 ALA 162 HB3 0.02 0.01 -0.02 -0.04 1.41 1.37 3danA1 ALA 163 H 0.03 0.16 0.09 -0.55 8.40 8.13 3danA1 ALA 163 HA 0.07 0.09 0.63 -0.75 4.34 4.37 3danA1 ALA 163 HB3 0.03 -0.00 0.08 -0.04 1.41 1.47 3danA1 PHE 164 H 0.20 0.69 0.47 -0.55 8.34 9.14 3danA1 PHE 164 HA 0.03 0.15 0.67 -0.75 4.62 4.72 3danA1 PHE 164 HB2 0.04 0.03 0.06 -0.04 3.15 3.23 3danA1 PHE 164 HB3 0.04 0.03 0.23 -0.04 3.06 3.32 3danA1 PHE 164 HD2 0.09 0.01 -0.08 -0.04 7.28 7.25 3danA1 PHE 164 HE2 0.24 0.04 -0.12 -0.04 7.38 7.49 3danA1 PHE 164 HZ 0.26 0.03 -0.09 -0.04 7.32 7.48 3danA1 ASN 165 H 0.17 0.14 0.18 -0.55 8.53 8.48 3danA1 ASN 165 HA -0.01 0.12 0.38 -0.75 4.76 4.49 3danA1 ASN 165 HB2 0.04 -0.10 0.14 -0.04 2.88 2.93 3danA1 ASN 165 HB3 0.03 0.10 0.03 -0.04 2.79 2.91 3danA1 ASN 165 HD21 0.10 0.32 0.20 -0.04 7.03 7.61 3danA1 ASN 165 HD22 0.07 0.09 0.11 -0.04 7.74 7.96 3danA1 ASP 166 H -0.03 0.10 -0.12 -0.55 8.40 7.81 3danA1 ASP 166 HA -0.03 0.10 0.41 -0.75 4.63 4.36 3danA1 ASP 166 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.71 3danA1 ASP 166 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.67 3danA1 VAL 167 H -0.11 0.21 -0.03 -0.55 8.24 7.76 3danA1 VAL 167 HA -0.10 0.03 0.47 -0.75 4.13 3.78 3danA1 VAL 167 HB -0.13 0.00 0.05 -0.04 2.12 2.01 3danA1 VAL 167 HG13 -0.06 -0.00 0.04 -0.04 0.97 0.91 3danA1 VAL 167 HG23 -0.15 0.03 0.03 -0.04 0.95 0.83 3danA1 GLY 168 H -0.40 0.50 -0.35 -0.55 8.43 7.64 3danA1 GLY 168 HA2 -0.45 -0.01 0.43 -0.51 4.01 3.47 3danA1 GLY 168 HA3 -0.88 0.11 0.23 -0.51 4.01 2.95 3danA1 GLU 169 H -0.12 0.58 -0.05 -0.55 8.60 8.46 3danA1 GLU 169 HA 0.06 0.04 0.50 -0.75 4.29 4.14 3danA1 GLU 169 HB2 0.05 0.15 0.25 -0.04 2.09 2.50 3danA1 GLU 169 HB3 0.31 -0.11 0.03 -0.04 1.99 2.18 3danA1 GLU 169 HG2 -0.17 -0.03 0.07 -0.04 2.34 2.18 3danA1 GLU 169 HG3 -0.06 0.09 0.09 -0.04 2.34 2.42 3danA1 GLN 170 H -0.02 0.44 -0.09 -0.55 8.47 8.26 3danA1 GLN 170 HA 0.04 -0.01 0.45 -0.75 4.36 4.09 3danA1 GLN 170 HB2 -0.06 0.13 0.19 -0.04 2.15 2.37 3danA1 GLN 170 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 3danA1 GLN 170 HG2 -0.03 0.03 0.10 -0.04 2.40 2.45 3danA1 GLN 170 HG3 -0.02 0.10 0.09 -0.04 2.39 2.52 3danA1 GLN 170 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 3danA1 GLN 170 HE22 -0.03 0.00 -0.11 -0.04 7.69 7.51 3danA1 ALA 171 H -0.12 0.53 -0.22 -0.55 8.40 8.05 3danA1 ALA 171 HA -0.16 -0.01 0.41 -0.75 4.34 3.82 3danA1 ALA 171 HB3 -0.49 0.04 0.08 -0.04 1.41 1.01 3danA1 ALA 172 H 0.04 0.53 -0.21 -0.55 8.40 8.22 3danA1 ALA 172 HA 0.28 0.01 0.39 -0.75 4.34 4.26 3danA1 ALA 172 HB3 0.17 0.05 0.10 -0.04 1.41 1.69 3danA1 PHE 173 H 0.36 0.55 -0.12 -0.55 8.34 8.58 3danA1 PHE 173 HA 0.13 0.03 0.41 -0.75 4.62 4.44 3danA1 PHE 173 HB2 -0.15 0.07 0.09 -0.04 3.15 3.12 3danA1 PHE 173 HB3 -0.09 0.06 0.06 -0.04 3.06 3.06 3danA1 PHE 173 HD2 -0.20 0.04 -0.09 -0.04 7.28 6.99 3danA1 PHE 173 HE2 -0.21 -0.01 -0.07 -0.04 7.38 7.06 3danA1 PHE 173 HZ -0.18 0.00 -0.04 -0.04 7.32 7.07 3danA1 ARG 174 H 0.10 0.56 -0.17 -0.55 8.46 8.39 3danA1 ARG 174 HA -0.03 -0.07 0.48 -0.75 4.34 3.97 3danA1 ARG 174 HB2 -0.00 0.06 0.14 -0.04 1.90 2.05 3danA1 ARG 174 HB3 -0.03 0.13 0.18 -0.04 1.80 2.04 3danA1 ARG 174 HG2 -0.02 0.03 -0.11 -0.04 1.67 1.53 3danA1 ARG 174 HG3 -0.02 -0.15 0.09 -0.04 1.67 1.55 3danA1 ARG 174 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 3danA1 ARG 174 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 3danA1 PHE 175 H 0.15 0.67 -0.14 -0.55 8.34 8.46 3danA1 PHE 175 HA -0.03 0.02 0.43 -0.75 4.62 4.29 3danA1 PHE 175 HB2 0.05 -0.02 0.09 -0.04 3.15 3.22 3danA1 PHE 175 HB3 0.10 0.18 0.19 -0.04 3.06 3.48 3danA1 PHE 175 HD2 0.12 0.06 -0.18 -0.04 7.28 7.25 3danA1 PHE 175 HE2 0.15 0.07 -0.04 -0.04 7.38 7.52 3danA1 PHE 175 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.27 3danA1 LEU 176 H -0.07 0.55 -0.10 -0.55 8.37 8.21 3danA1 LEU 176 HA -0.82 -0.01 0.42 -0.75 4.35 3.18 3danA1 LEU 176 HB2 -0.28 0.08 0.16 -0.04 1.64 1.55 3danA1 LEU 176 HB3 -0.15 -0.06 0.02 -0.04 1.64 1.41 3danA1 LEU 176 HG 0.16 0.34 0.07 -0.04 1.64 2.18 3danA1 LEU 176 HD13 0.31 -0.02 -0.06 -0.04 0.93 1.11 3danA1 LEU 176 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 3danA1 GLY 177 H -0.33 0.56 -0.11 -0.55 8.43 8.01 3danA1 GLY 177 HA2 0.12 -0.05 0.43 -0.51 4.01 3.99 3danA1 GLY 177 HA3 -0.05 0.11 0.39 -0.51 4.01 3.95 3danA1 ARG 178 H -0.14 0.43 -0.19 -0.55 8.46 8.01 3danA1 ARG 178 HA -0.02 -0.13 0.34 -0.75 4.34 3.77 3danA1 ARG 178 HB2 -0.05 0.12 0.16 -0.04 1.90 2.09 3danA1 ARG 178 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.67 3danA1 ARG 178 HG2 0.00 -0.09 -0.17 -0.04 1.67 1.37 3danA1 ARG 178 HG3 -0.02 0.11 -0.03 -0.04 1.67 1.69 3danA1 ARG 178 HD2 0.03 0.04 -0.12 -0.04 3.22 3.12 3danA1 ARG 178 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.21 3danA1 ALA 179 H -0.46 0.69 -0.04 -0.55 8.40 8.04 3danA1 ALA 179 HA -0.12 0.04 0.43 -0.75 4.34 3.93 3danA1 ALA 179 HB3 -0.58 -0.02 0.03 -0.04 1.41 0.80 3danA1 TYR 180 H -0.52 0.57 0.07 -0.55 8.29 7.86 3danA1 TYR 180 HA -0.42 0.08 0.45 -0.75 4.56 3.91 3danA1 TYR 180 HB2 -1.18 0.10 0.11 -0.04 3.06 2.05 3danA1 TYR 180 HB3 -1.57 -0.06 -0.03 -0.04 2.98 1.27 3danA1 TYR 180 HD2 -0.34 0.03 -0.06 -0.04 7.15 6.75 3danA1 TYR 180 HE2 -0.50 -0.03 -0.03 -0.04 6.85 6.25 3danA1 PHE 181 H -0.20 0.37 -0.14 -0.55 8.34 7.82 3danA1 PHE 181 HA -0.01 0.23 1.00 -0.75 4.62 5.09 3danA1 PHE 181 HB2 -0.05 0.01 0.03 -0.04 3.15 3.10 3danA1 PHE 181 HB3 -0.07 0.14 0.11 -0.04 3.06 3.20 3danA1 PHE 181 HD2 0.00 0.06 -0.07 -0.04 7.28 7.24 3danA1 PHE 181 HE2 0.20 -0.04 -0.08 -0.04 7.38 7.42 3danA1 PHE 181 HZ 0.05 -0.04 -0.08 -0.04 7.32 7.21 3danA1 ASN 182 H -0.01 0.31 -0.18 -0.55 8.53 8.10 3danA1 ASN 182 HA 0.01 0.15 0.42 -0.75 4.76 4.59 3danA1 ASN 182 HB2 0.02 0.00 -0.13 -0.04 2.88 2.73 3danA1 ASN 182 HB3 0.04 0.14 0.19 -0.04 2.79 3.11 3danA1 ASN 182 HD21 0.02 -0.07 0.06 -0.04 7.03 7.00 3danA1 ASN 182 HD22 0.02 0.01 0.07 -0.04 7.74 7.79 3danA1 SER 183 H 0.06 0.50 -0.26 -0.55 8.46 8.22 3danA1 SER 183 HA 0.04 0.12 0.80 -0.75 4.49 4.70 3danA1 SER 183 HB2 0.03 0.13 -0.16 -0.04 3.95 3.91 3danA1 SER 183 HB3 0.13 0.01 -0.14 -0.04 3.93 3.89 3danA1 ASN 184 H 0.03 0.20 0.03 -0.55 8.53 8.25 3danA1 ASN 184 HA 0.00 0.22 0.67 -0.75 4.76 4.90 3danA1 ASN 184 HB2 0.01 0.08 0.06 -0.04 2.88 2.99 3danA1 ASN 184 HB3 0.01 -0.02 0.18 -0.04 2.79 2.92 3danA1 ASN 184 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.96 3danA1 ASN 184 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 3danA1 PRO 185 HA -0.07 0.05 0.36 -0.51 4.44 4.28 3danA1 PRO 185 HB2 -0.13 0.01 -0.04 -0.04 2.28 2.08 3danA1 PRO 185 HB3 -0.51 0.05 0.06 -0.04 2.02 1.58 3danA1 PRO 185 HG2 0.02 -0.00 -0.00 -0.04 2.03 2.00 3danA1 PRO 185 HG3 -0.16 0.16 -0.08 -0.04 2.03 1.90 3danA1 PRO 185 HD2 -0.04 0.10 0.38 -0.04 3.68 4.09 3danA1 PRO 185 HD3 -0.05 0.28 0.28 -0.04 3.65 4.12 3danA1 GLU 186 H -0.02 0.10 -0.38 -0.55 8.60 7.75 3danA1 GLU 186 HA -0.05 0.27 0.40 -0.75 4.29 4.16 3danA1 GLU 186 HB2 -0.02 -0.02 -0.02 -0.04 2.09 1.99 3danA1 GLU 186 HB3 -0.03 0.00 -0.03 -0.04 1.99 1.90 3danA1 GLU 186 HG2 -0.03 -0.00 -0.24 -0.04 2.34 2.02 3danA1 GLU 186 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.20 3danA1 GLU 187 H -0.01 0.43 -0.38 -0.55 8.60 8.10 3danA1 GLU 187 HA -0.01 0.13 0.65 -0.75 4.29 4.30 3danA1 GLU 187 HB2 0.01 0.11 0.06 -0.04 2.09 2.24 3danA1 GLU 187 HB3 0.00 -0.02 0.12 -0.04 1.99 2.05 3danA1 GLU 187 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 3danA1 GLU 187 HG3 -0.00 -0.09 -0.03 -0.04 2.34 2.17 3danA1 THR 188 H -0.02 0.29 -0.30 -0.55 8.28 7.71 3danA1 THR 188 HA 0.01 0.22 0.74 -0.75 4.39 4.60 3danA1 THR 188 HB 0.06 -0.08 0.19 -0.04 4.32 4.45 3danA1 THR 188 HG23 0.16 0.03 -0.05 -0.04 1.22 1.33 3danA1 LYS 189 H -0.00 0.16 0.13 -0.55 8.42 8.16 3danA1 LYS 189 HA -0.02 0.12 0.39 -0.75 4.32 4.06 3danA1 LYS 189 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 3danA1 LYS 189 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 3danA1 LYS 189 HG2 -0.01 0.03 0.04 -0.04 1.46 1.47 3danA1 LYS 189 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 3danA1 LYS 189 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3danA1 LYS 189 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 3danA1 LYS 189 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3danA1 LYS 189 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3danA1 LEU 190 H -0.07 0.02 -0.40 -0.55 8.37 7.37 3danA1 LEU 190 HA -0.11 0.03 0.36 -0.75 4.35 3.88 3danA1 LEU 190 HB2 -0.23 0.00 0.06 -0.04 1.64 1.44 3danA1 LEU 190 HB3 -0.20 0.10 -0.19 -0.04 1.64 1.31 3danA1 LEU 190 HG -0.29 -0.09 -0.06 -0.04 1.64 1.15 3danA1 LEU 190 HD13 -0.14 -0.00 -0.13 -0.04 0.93 0.62 3danA1 LEU 190 HD23 -0.60 -0.00 -0.01 -0.04 0.89 0.24 3danA1 GLY 191 H -0.07 0.38 -0.28 -0.55 8.43 7.92 3danA1 GLY 191 HA2 -0.05 0.28 0.35 -0.51 4.01 4.09 3danA1 GLY 191 HA3 -0.05 -0.01 0.36 -0.51 4.01 3.80 3danA1 THR 192 H -0.05 0.16 0.18 -0.55 8.28 8.02 3danA1 THR 192 HA -0.06 0.16 0.78 -0.75 4.39 4.52 3danA1 THR 192 HB -0.04 -0.01 0.21 -0.04 4.32 4.43 3danA1 THR 192 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 3danA1 SER 193 H -0.10 0.61 -0.16 -0.55 8.46 8.27 3danA1 SER 193 HA -0.08 0.14 0.73 -0.75 4.49 4.53 3danA1 SER 193 HB2 -0.07 -0.08 0.12 -0.04 3.95 3.89 3danA1 SER 193 HB3 -0.06 -0.01 0.07 -0.04 3.93 3.89 3danA1 ALA 194 H -0.23 0.21 -0.29 -0.55 8.40 7.54 3danA1 ALA 194 HA -0.41 0.01 0.32 -0.75 4.34 3.49 3danA1 ALA 194 HB3 -1.03 0.03 -0.01 -0.04 1.41 0.37 3danA1 PRO 195 HA -0.32 0.08 0.40 -0.51 4.44 4.08 3danA1 PRO 195 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 3danA1 PRO 195 HB3 0.20 0.06 -0.00 -0.04 2.02 2.24 3danA1 PRO 195 HG2 0.00 0.04 -0.14 -0.04 2.03 1.89 3danA1 PRO 195 HG3 -0.06 0.11 -0.15 -0.04 2.03 1.89 3danA1 PRO 195 HD2 -0.14 0.26 -0.21 -0.04 3.68 3.55 3danA1 PRO 195 HD3 -0.27 0.04 -0.03 -0.04 3.65 3.35 3danA1 THR 196 H -0.08 0.26 -0.30 -0.55 8.28 7.61 3danA1 THR 196 HA 0.02 0.07 0.47 -0.75 4.39 4.20 3danA1 THR 196 HB -0.04 0.11 0.12 -0.04 4.32 4.48 3danA1 THR 196 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 3danA1 LEU 197 H -0.10 0.52 -0.02 -0.55 8.37 8.22 3danA1 LEU 197 HA 0.01 0.02 0.44 -0.75 4.35 4.07 3danA1 LEU 197 HB2 -0.16 0.06 0.12 -0.04 1.64 1.63 3danA1 LEU 197 HB3 -0.06 -0.01 0.00 -0.04 1.64 1.53 3danA1 LEU 197 HG -0.10 0.15 -0.05 -0.04 1.64 1.60 3danA1 LEU 197 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 3danA1 LEU 197 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 3danA1 ILE 198 H -0.12 0.70 -0.05 -0.55 8.25 8.23 3danA1 ILE 198 HA 0.27 -0.01 0.39 -0.75 4.18 4.07 3danA1 ILE 198 HB -0.14 0.08 0.10 -0.04 1.89 1.89 3danA1 ILE 198 HG12 -0.05 -0.07 0.01 -0.04 1.49 1.34 3danA1 ILE 198 HG13 -0.34 0.10 0.08 -0.04 1.21 1.00 3danA1 ILE 198 HG23 0.32 0.00 -0.13 -0.04 0.93 1.08 3danA1 ILE 198 HD13 -0.79 -0.01 -0.08 -0.04 0.88 -0.04 3danA1 SER 199 H 0.10 0.55 -0.15 -0.55 8.46 8.41 3danA1 SER 199 HA 0.14 0.04 0.38 -0.75 4.49 4.29 3danA1 SER 199 HB2 0.09 0.05 0.16 -0.04 3.95 4.20 3danA1 SER 199 HB3 0.09 -0.04 0.01 -0.04 3.93 3.95 3danA1 SER 200 H 0.13 0.47 -0.27 -0.55 8.46 8.25 3danA1 SER 200 HA 0.18 0.04 0.45 -0.75 4.49 4.41 3danA1 SER 200 HB2 0.13 0.09 0.18 -0.04 3.95 4.31 3danA1 SER 200 HB3 0.15 -0.06 0.03 -0.04 3.93 4.01 3danA1 TRP 201 H 0.36 0.51 -0.08 -0.55 7.97 8.22 3danA1 TRP 201 HA 0.08 -0.02 0.45 -0.75 4.62 4.38 3danA1 TRP 201 HB2 0.12 -0.05 0.09 -0.04 3.23 3.34 3danA1 TRP 201 HB3 0.13 0.12 0.17 -0.04 3.23 3.62 3danA1 TRP 201 HD1 0.12 -0.06 0.06 -0.04 7.22 7.29 3danA1 TRP 201 HE1 0.10 0.39 0.13 -0.04 10.20 10.78 3danA1 TRP 201 HE3 0.17 0.07 -0.04 -0.04 7.59 7.75 3danA1 TRP 201 HZ2 0.49 0.02 -0.02 -0.04 7.44 7.89 3danA1 TRP 201 HZ3 0.17 -0.06 -0.15 -0.04 7.13 7.05 3danA1 TRP 201 HH2 0.10 -0.08 -0.03 -0.04 7.19 7.14 3danA1 VAL 202 H 0.20 0.74 -0.08 -0.55 8.24 8.56 3danA1 VAL 202 HA -0.41 -0.01 0.42 -0.75 4.13 3.37 3danA1 VAL 202 HB 0.00 0.08 0.09 -0.04 2.12 2.26 3danA1 VAL 202 HG13 -0.25 -0.01 -0.09 -0.04 0.97 0.58 3danA1 VAL 202 HG23 -0.08 0.04 -0.01 -0.04 0.95 0.85 3danA1 LEU 203 H 0.11 0.50 -0.30 -0.55 8.37 8.13 3danA1 LEU 203 HA 0.05 0.01 0.36 -0.75 4.35 4.02 3danA1 LEU 203 HB2 0.09 0.06 0.13 -0.04 1.64 1.87 3danA1 LEU 203 HB3 0.19 0.16 0.18 -0.04 1.64 2.13 3danA1 LEU 203 HG -0.03 -0.01 -0.18 -0.04 1.64 1.38 3danA1 LEU 203 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 3danA1 LEU 203 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 3danA1 PHE 204 H 0.37 0.40 -0.19 -0.55 8.34 8.37 3danA1 PHE 204 HA 0.02 0.01 0.43 -0.75 4.62 4.33 3danA1 PHE 204 HB2 0.05 0.13 0.19 -0.04 3.15 3.48 3danA1 PHE 204 HB3 0.03 -0.06 -0.03 -0.04 3.06 2.96 3danA1 PHE 204 HD2 0.03 0.16 -0.06 -0.04 7.28 7.36 3danA1 PHE 204 HE2 -0.03 0.09 -0.07 -0.04 7.38 7.32 3danA1 PHE 204 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.14 3danA1 ASN 205 H 0.01 0.33 -0.29 -0.55 8.53 8.03 3danA1 ASN 205 HA 0.10 -0.05 0.50 -0.75 4.76 4.56 3danA1 ASN 205 HB2 -0.04 0.14 0.21 -0.04 2.88 3.15 3danA1 ASN 205 HB3 0.16 -0.02 -0.03 -0.04 2.79 2.86 3danA1 ASN 205 HD21 -0.97 -0.07 -0.05 -0.04 7.03 5.90 3danA1 ASN 205 HD22 -0.91 0.43 0.03 -0.04 7.74 7.25 3danA1 LEU 206 H 0.08 0.64 0.04 -0.55 8.37 8.59 3danA1 LEU 206 HA 0.27 0.19 0.77 -0.75 4.35 4.83 3danA1 LEU 206 HB2 0.08 0.03 -0.02 -0.04 1.64 1.69 3danA1 LEU 206 HB3 0.14 -0.03 0.05 -0.04 1.64 1.77 3danA1 LEU 206 HG 0.21 -0.05 -0.04 -0.04 1.64 1.73 3danA1 LEU 206 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3danA1 LEU 206 HD23 0.27 0.02 -0.11 -0.04 0.89 1.02 3danA1 ALA 207 H 0.04 0.45 -0.16 -0.55 8.40 8.19 3danA1 ALA 207 HA 0.03 -0.10 0.36 -0.75 4.34 3.87 3danA1 ALA 207 HB3 -0.06 0.01 0.13 -0.04 1.41 1.46 3danA1 PRO 208 HA -0.02 0.17 0.45 -0.51 4.44 4.53 3danA1 PRO 208 HB2 -0.73 0.01 -0.10 -0.04 2.28 1.43 3danA1 PRO 208 HB3 -0.40 -0.02 -0.02 -0.04 2.02 1.54 3danA1 PRO 208 HG2 -0.23 -0.03 -0.06 -0.04 2.03 1.68 3danA1 PRO 208 HG3 -0.11 0.09 -0.06 -0.04 2.03 1.91 3danA1 PRO 208 HD2 0.06 0.12 -0.28 -0.04 3.68 3.54 3danA1 PRO 208 HD3 -0.01 0.04 0.01 -0.04 3.65 3.65 3danA1 THR 209 H 0.03 0.44 -0.34 -0.55 8.28 7.86 3danA1 THR 209 HA 0.04 0.19 0.97 -0.75 4.39 4.84 3danA1 THR 209 HB 0.12 -0.05 0.10 -0.04 4.32 4.45 3danA1 THR 209 HG23 -0.01 -0.02 -0.30 -0.04 1.22 0.84 3danA1 LEU 210 H 0.07 0.46 -0.10 -0.55 8.37 8.26 3danA1 LEU 210 HA 0.17 0.15 0.88 -0.75 4.35 4.80 3danA1 LEU 210 HB2 0.06 0.03 -0.01 -0.04 1.64 1.69 3danA1 LEU 210 HB3 0.07 -0.08 -0.17 -0.04 1.64 1.41 3danA1 LEU 210 HG 0.10 0.17 -0.21 -0.04 1.64 1.66 3danA1 LEU 210 HD13 0.04 -0.03 -0.20 -0.04 0.93 0.70 3danA1 LEU 210 HD23 0.09 0.01 -0.07 -0.04 0.89 0.89 3danA1 ASP 211 H 0.15 0.24 0.10 -0.55 8.40 8.34 3danA1 ASP 211 HA -0.10 0.12 0.81 -0.75 4.63 4.70 3danA1 ASP 211 HB2 0.36 0.09 0.06 -0.04 2.71 3.17 3danA1 ASP 211 HB3 0.14 0.04 0.23 -0.04 2.70 3.07 3danA1 LEU 212 H -0.05 0.21 0.06 -0.55 8.37 8.05 3danA1 LEU 212 HA 0.02 0.19 0.67 -0.75 4.35 4.47 3danA1 LEU 212 HB2 -0.05 -0.06 0.04 -0.04 1.64 1.53 3danA1 LEU 212 HB3 -0.02 -0.01 0.11 -0.04 1.64 1.68 3danA1 LEU 212 HG -0.03 0.10 -0.13 -0.04 1.64 1.54 3danA1 LEU 212 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.82 3danA1 LEU 212 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 3danA1 GLY 213 H 0.02 0.10 -0.21 -0.55 8.43 7.79 3danA1 GLY 213 HA2 0.05 0.06 0.24 -0.51 4.01 3.85 3danA1 GLY 213 HA3 0.02 0.15 0.61 -0.51 4.01 4.28 3danA1 LEU 214 H -0.03 -0.05 -0.19 -0.55 8.37 7.56 3danA1 LEU 214 HA -0.09 0.16 0.56 -0.75 4.35 4.22 3danA1 LEU 214 HB2 -0.12 -0.05 0.00 -0.04 1.64 1.43 3danA1 LEU 214 HB3 -0.17 0.01 0.01 -0.04 1.64 1.45 3danA1 LEU 214 HG -0.06 -0.00 -0.15 -0.04 1.64 1.38 3danA1 LEU 214 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 3danA1 LEU 214 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.74 3danA1 PRO 215 HA -0.25 0.13 0.45 -0.51 4.44 4.27 3danA1 PRO 215 HB2 -1.84 -0.10 0.03 -0.04 2.28 0.33 3danA1 PRO 215 HB3 -0.85 0.05 0.11 -0.04 2.02 1.30 3danA1 PRO 215 HG2 -0.30 0.04 0.08 -0.04 2.03 1.81 3danA1 PRO 215 HG3 -0.19 0.12 0.09 -0.04 2.03 2.01 3danA1 PRO 215 HD2 -0.32 0.04 0.18 -0.04 3.68 3.54 3danA1 PRO 215 HD3 -0.16 0.22 0.24 -0.04 3.65 3.92 3danA1 TRP 216 H -0.28 0.21 0.18 -0.55 7.97 7.54 3danA1 TRP 216 HA -0.63 0.12 0.37 -0.75 4.62 3.73 3danA1 TRP 216 HB2 -0.74 0.05 0.06 -0.04 3.23 2.56 3danA1 TRP 216 HB3 -1.70 0.10 0.14 -0.04 3.23 1.73 3danA1 TRP 216 HD1 -0.22 0.05 0.10 -0.04 7.22 7.10 3danA1 TRP 216 HE1 0.11 0.03 0.02 -0.04 10.20 10.31 3danA1 TRP 216 HE3 -0.07 0.00 -0.29 -0.04 7.59 7.20 3danA1 TRP 216 HZ2 0.06 0.01 -0.01 -0.04 7.44 7.45 3danA1 TRP 216 HZ3 0.04 0.02 -0.07 -0.04 7.13 7.08 3danA1 TRP 216 HH2 0.04 0.01 -0.02 -0.04 7.19 7.17 3danA1 PHE 217 H -1.90 0.08 -0.21 -0.55 8.34 5.76 3danA1 PHE 217 HA -0.82 0.12 0.38 -0.75 4.62 3.55 3danA1 PHE 217 HB2 -0.71 0.04 0.09 -0.04 3.15 2.53 3danA1 PHE 217 HB3 -2.10 0.00 0.07 -0.04 3.06 0.99 3danA1 PHE 217 HD2 -0.80 0.03 -0.16 -0.04 7.28 6.31 3danA1 PHE 217 HE2 -0.19 0.02 -0.02 -0.04 7.38 7.15 3danA1 PHE 217 HZ -0.15 0.03 -0.00 -0.04 7.32 7.16 3danA1 LEU 218 H -0.64 0.34 -0.53 -0.55 8.37 6.99 3danA1 LEU 218 HA -0.10 0.19 0.90 -0.75 4.35 4.58 3danA1 LEU 218 HB2 -0.35 0.05 0.05 -0.04 1.64 1.36 3danA1 LEU 218 HB3 -0.14 0.01 -0.03 -0.04 1.64 1.43 3danA1 LEU 218 HG -0.11 -0.10 -0.21 -0.04 1.64 1.17 3danA1 LEU 218 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 3danA1 LEU 218 HD23 0.03 0.03 -0.02 -0.04 0.89 0.89 3danA1 GLN 219 H -0.27 0.51 0.04 -0.55 8.47 8.20 3danA1 GLN 219 HA -0.22 0.05 0.40 -0.75 4.36 3.84 3danA1 GLN 219 HB2 -0.16 -0.07 -0.06 -0.04 2.15 1.81 3danA1 GLN 219 HB3 -0.06 0.03 -0.03 -0.04 2.02 1.91 3danA1 GLN 219 HG2 -0.77 0.09 -0.14 -0.04 2.40 1.54 3danA1 GLN 219 HG3 -0.45 -0.00 0.04 -0.04 2.39 1.93 3danA1 GLN 219 HE21 -0.04 -0.08 0.06 -0.04 6.97 6.87 3danA1 GLN 219 HE22 -0.07 0.07 -0.03 -0.04 7.69 7.61 3danA1 GLU 220 H -0.05 0.52 -0.01 -0.55 8.60 8.51 3danA1 GLU 220 HA 0.00 0.08 0.41 -0.75 4.29 4.03 3danA1 GLU 220 HB2 0.16 0.13 0.11 -0.04 2.09 2.45 3danA1 GLU 220 HB3 0.15 -0.03 -0.07 -0.04 1.99 2.00 3danA1 GLU 220 HG2 0.29 -0.05 0.10 -0.04 2.34 2.65 3danA1 GLU 220 HG3 0.34 -0.06 -0.01 -0.04 2.34 2.57 3danA1 PRO 221 HA 0.06 0.08 0.50 -0.51 4.44 4.58 3danA1 PRO 221 HB2 0.06 0.01 -0.03 -0.04 2.28 2.28 3danA1 PRO 221 HB3 0.08 -0.02 0.04 -0.04 2.02 2.08 3danA1 PRO 221 HG2 -0.02 0.11 -0.02 -0.04 2.03 2.06 3danA1 PRO 221 HG3 -0.00 0.14 0.02 -0.04 2.03 2.15 3danA1 PRO 221 HD2 -0.06 -0.04 -0.55 -0.04 3.68 2.99 3danA1 PRO 221 HD3 0.05 0.08 -0.03 -0.04 3.65 3.71 3danA1 LEU 222 H -0.05 0.34 -0.28 -0.55 8.37 7.83 3danA1 LEU 222 HA 0.04 0.21 0.96 -0.75 4.35 4.81 3danA1 LEU 222 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.63 3danA1 LEU 222 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.51 3danA1 LEU 222 HG -0.10 0.28 0.07 -0.04 1.64 1.84 3danA1 LEU 222 HD13 -0.09 -0.02 -0.21 -0.04 0.93 0.58 3danA1 LEU 222 HD23 -0.05 -0.06 -0.02 -0.04 0.89 0.72 3danA1 LEU 223 H -0.12 0.21 -0.09 -0.55 8.37 7.83 3danA1 LEU 223 HA -0.08 0.20 0.99 -0.75 4.35 4.71 3danA1 LEU 223 HB2 -0.42 0.15 0.11 -0.04 1.64 1.44 3danA1 LEU 223 HB3 -0.14 0.08 -0.01 -0.04 1.64 1.53 3danA1 LEU 223 HG -0.15 -0.10 -0.27 -0.04 1.64 1.08 3danA1 LEU 223 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.68 3danA1 LEU 223 HD23 -0.12 0.06 -0.01 -0.04 0.89 0.78 3danA1 HIS 224 H -0.08 0.20 0.19 -0.55 8.41 8.17 3danA1 HIS 224 HA -0.13 0.26 0.95 -0.75 4.63 4.96 3danA1 HIS 224 HB2 -0.06 -0.07 0.15 -0.04 3.26 3.24 3danA1 HIS 224 HB3 -0.07 0.04 0.21 -0.04 3.20 3.34 3danA1 HIS 224 HD2 -0.18 0.15 -0.43 -0.04 6.97 6.47 3danA1 HIS 224 HE1 -1.51 -0.13 -0.08 -0.04 7.75 5.99 3danA1 THR 225 H -0.03 0.01 -0.14 -0.55 8.28 7.58 3danA1 THR 225 HA -0.18 0.21 0.98 -0.75 4.39 4.65 3danA1 THR 225 HB -0.23 0.07 0.07 -0.04 4.32 4.19 3danA1 THR 225 HG23 -0.64 -0.04 -0.05 -0.04 1.22 0.44 3danA1 PHE 226 H 0.04 0.14 -0.06 -0.55 8.34 7.91 3danA1 PHE 226 HA 0.07 0.16 0.79 -0.75 4.62 4.88 3danA1 PHE 226 HB2 0.00 0.04 -0.08 -0.04 3.15 3.08 3danA1 PHE 226 HB3 0.00 0.01 0.03 -0.04 3.06 3.06 3danA1 PHE 226 HD2 0.01 0.07 -0.02 -0.04 7.28 7.30 3danA1 PHE 226 HE2 -0.27 -0.02 -0.02 -0.04 7.38 7.03 3danA1 PHE 226 HZ -0.08 -0.04 -0.03 -0.04 7.32 7.13 3danA1 ARG 227 H 0.18 0.07 0.07 -0.55 8.46 8.23 3danA1 ARG 227 HA 0.03 0.19 0.55 -0.75 4.34 4.35 3danA1 ARG 227 HB2 0.08 -0.10 0.05 -0.04 1.90 1.89 3danA1 ARG 227 HB3 0.06 0.03 0.04 -0.04 1.80 1.89 3danA1 ARG 227 HG2 0.07 0.09 0.02 -0.04 1.67 1.81 3danA1 ARG 227 HG3 0.07 -0.02 -0.03 -0.04 1.67 1.66 3danA1 ARG 227 HD2 0.08 -0.06 0.04 -0.04 3.22 3.24 3danA1 ARG 227 HD3 0.08 -0.12 0.05 -0.04 3.22 3.19 3danA1 LEU 228 H -0.06 0.23 0.18 -0.55 8.37 8.18 3danA1 LEU 228 HA -0.12 0.12 0.55 -0.75 4.35 4.15 3danA1 LEU 228 HB2 -0.44 0.02 0.18 -0.04 1.64 1.35 3danA1 LEU 228 HB3 -0.72 -0.04 0.02 -0.04 1.64 0.86 3danA1 LEU 228 HG -0.22 0.09 0.12 -0.04 1.64 1.58 3danA1 LEU 228 HD13 -0.68 -0.01 0.01 -0.04 0.93 0.21 3danA1 LEU 228 HD23 -0.21 0.02 0.04 -0.04 0.89 0.70 3danA1 PRO 229 HA -0.09 -0.01 0.42 -0.51 4.44 4.24 3danA1 PRO 229 HB2 -0.75 -0.06 0.12 -0.04 2.28 1.55 3danA1 PRO 229 HB3 -0.74 -0.02 0.10 -0.04 2.02 1.32 3danA1 PRO 229 HG2 -0.10 0.03 0.10 -0.04 2.03 2.02 3danA1 PRO 229 HG3 -0.06 0.09 0.11 -0.04 2.03 2.13 3danA1 PRO 229 HD2 -0.11 0.07 0.20 -0.04 3.68 3.80 3danA1 PRO 229 HD3 -0.07 0.30 0.29 -0.04 3.65 4.13 3danA1 ALA 230 H -0.00 0.14 0.19 -0.55 8.40 8.19 3danA1 ALA 230 HA 0.10 0.18 0.41 -0.75 4.34 4.28 3danA1 ALA 230 HB3 0.06 0.03 -0.01 -0.04 1.41 1.45 3danA1 PHE 231 H -0.09 0.11 -0.15 -0.55 8.34 7.66 3danA1 PHE 231 HA 0.02 0.07 0.40 -0.75 4.62 4.35 3danA1 PHE 231 HB2 0.02 0.03 0.08 -0.04 3.15 3.24 3danA1 PHE 231 HB3 0.02 0.01 0.08 -0.04 3.06 3.13 3danA1 PHE 231 HD2 0.03 -0.01 -0.19 -0.04 7.28 7.08 3danA1 PHE 231 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 3danA1 PHE 231 HZ 0.03 0.04 -0.00 -0.04 7.32 7.35 3danA1 LEU 232 H -0.40 0.32 -0.55 -0.55 8.37 7.20 3danA1 LEU 232 HA 0.10 0.07 0.46 -0.75 4.35 4.22 3danA1 LEU 232 HB2 0.14 0.23 0.03 -0.04 1.64 2.00 3danA1 LEU 232 HB3 0.11 -0.01 0.04 -0.04 1.64 1.74 3danA1 LEU 232 HG -0.76 -0.11 -0.01 -0.04 1.64 0.72 3danA1 LEU 232 HD13 0.03 0.03 0.03 -0.04 0.93 0.97 3danA1 LEU 232 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.04 3danA1 ILE 233 H -0.22 0.42 -0.20 -0.55 8.25 7.70 3danA1 ILE 233 HA -0.25 0.16 0.84 -0.75 4.18 4.17 3danA1 ILE 233 HB -1.74 0.07 -0.02 -0.04 1.89 0.16 3danA1 ILE 233 HG12 -0.31 -0.00 0.03 -0.04 1.49 1.16 3danA1 ILE 233 HG13 -0.39 0.11 -0.07 -0.04 1.21 0.82 3danA1 ILE 233 HG23 -0.05 0.05 -0.05 -0.04 0.93 0.84 3danA1 ILE 233 HD13 0.23 -0.06 0.08 -0.04 0.88 1.10 3danA1 LYS 234 H -0.00 0.27 -0.25 -0.55 8.42 7.88 3danA1 LYS 234 HA 0.07 0.06 0.34 -0.75 4.32 4.03 3danA1 LYS 234 HB2 0.07 0.04 0.12 -0.04 1.87 2.06 3danA1 LYS 234 HB3 0.07 0.08 0.11 -0.04 1.79 2.00 3danA1 LYS 234 HG2 0.05 0.01 -0.02 -0.04 1.46 1.46 3danA1 LYS 234 HG3 0.06 -0.03 -0.24 -0.04 1.46 1.21 3danA1 LYS 234 HD2 0.08 -0.05 0.06 -0.04 1.69 1.75 3danA1 LYS 234 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 3danA1 LYS 234 HE2 0.06 -0.04 -0.04 -0.04 2.99 2.93 3danA1 LYS 234 HE3 0.04 0.00 -0.03 -0.04 2.99 2.97 3danA1 SER 235 H 0.04 0.22 -0.23 -0.55 8.46 7.94 3danA1 SER 235 HA 0.04 0.05 0.36 -0.75 4.49 4.18 3danA1 SER 235 HB2 0.03 0.03 0.06 -0.04 3.95 4.04 3danA1 SER 235 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 3danA1 THR 236 H 0.01 0.18 -0.25 -0.55 8.28 7.67 3danA1 THR 236 HA -0.00 0.03 0.44 -0.75 4.39 4.10 3danA1 THR 236 HB 0.02 0.16 0.16 -0.04 4.32 4.61 3danA1 THR 236 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 3danA1 TYR 237 H 0.12 0.62 -0.04 -0.55 8.29 8.44 3danA1 TYR 237 HA -0.23 0.01 0.42 -0.75 4.56 4.01 3danA1 TYR 237 HB2 -0.08 0.06 0.08 -0.04 3.06 3.08 3danA1 TYR 237 HB3 -0.04 0.09 0.12 -0.04 2.98 3.11 3danA1 TYR 237 HD2 -0.65 0.02 -0.08 -0.04 7.15 6.39 3danA1 TYR 237 HE2 -0.13 -0.00 -0.04 -0.04 6.85 6.65 3danA1 ASN 238 H 0.09 0.63 -0.19 -0.55 8.53 8.52 3danA1 ASN 238 HA 0.04 -0.02 0.41 -0.75 4.76 4.43 3danA1 ASN 238 HB2 0.04 0.17 0.12 -0.04 2.88 3.16 3danA1 ASN 238 HB3 0.04 -0.06 0.01 -0.04 2.79 2.74 3danA1 ASN 238 HD21 0.04 -0.05 -0.09 -0.04 7.03 6.89 3danA1 ASN 238 HD22 0.04 -0.02 -0.08 -0.04 7.74 7.63 3danA1 LYS 239 H -0.02 0.41 -0.31 -0.55 8.42 7.94 3danA1 LYS 239 HA -0.01 0.02 0.42 -0.75 4.32 4.00 3danA1 LYS 239 HB2 -0.05 0.19 0.15 -0.04 1.87 2.11 3danA1 LYS 239 HB3 -0.05 -0.06 -0.02 -0.04 1.79 1.62 3danA1 LYS 239 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.36 3danA1 LYS 239 HG3 -0.01 0.25 0.10 -0.04 1.46 1.75 3danA1 LYS 239 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 3danA1 LYS 239 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.57 3danA1 LYS 239 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 3danA1 LYS 239 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.86 3danA1 LEU 240 H -0.12 0.40 -0.16 -0.55 8.37 7.94 3danA1 LEU 240 HA -0.05 0.01 0.45 -0.75 4.35 4.01 3danA1 LEU 240 HB2 -0.35 0.18 0.17 -0.04 1.64 1.60 3danA1 LEU 240 HB3 0.01 -0.05 0.01 -0.04 1.64 1.56 3danA1 LEU 240 HG -0.14 0.07 0.02 -0.04 1.64 1.56 3danA1 LEU 240 HD13 -0.20 -0.01 -0.12 -0.04 0.93 0.56 3danA1 LEU 240 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.68 3danA1 TYR 241 H -0.14 0.64 -0.05 -0.55 8.29 8.18 3danA1 TYR 241 HA -0.10 -0.01 0.35 -0.75 4.56 4.05 3danA1 TYR 241 HB2 -0.37 0.06 0.06 -0.04 3.06 2.76 3danA1 TYR 241 HB3 -0.11 0.09 0.11 -0.04 2.98 3.02 3danA1 TYR 241 HD2 -0.17 0.04 -0.18 -0.04 7.15 6.79 3danA1 TYR 241 HE2 -0.59 0.01 -0.06 -0.04 6.85 6.17 3danA1 ASP 242 H 0.07 0.65 -0.22 -0.55 8.40 8.36 3danA1 ASP 242 HA 0.01 -0.01 0.37 -0.75 4.63 4.23 3danA1 ASP 242 HB2 0.01 0.13 0.13 -0.04 2.71 2.94 3danA1 ASP 242 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 3danA1 TYR 243 H 0.01 0.38 -0.35 -0.55 8.29 7.77 3danA1 TYR 243 HA -0.20 0.02 0.45 -0.75 4.56 4.07 3danA1 TYR 243 HB2 -0.21 -0.03 0.12 -0.04 3.06 2.90 3danA1 TYR 243 HB3 -0.40 0.18 0.21 -0.04 2.98 2.93 3danA1 TYR 243 HD2 -0.88 -0.02 -0.02 -0.04 7.15 6.20 3danA1 TYR 243 HE2 -0.30 0.01 -0.10 -0.04 6.85 6.41 3danA1 PHE 244 H -0.19 0.52 0.02 -0.55 8.34 8.14 3danA1 PHE 244 HA -0.69 0.02 0.41 -0.75 4.62 3.60 3danA1 PHE 244 HB2 -0.35 0.08 0.13 -0.04 3.15 2.97 3danA1 PHE 244 HB3 -0.35 -0.04 0.00 -0.04 3.06 2.63 3danA1 PHE 244 HD2 -0.21 0.08 -0.07 -0.04 7.28 7.05 3danA1 PHE 244 HE2 0.28 -0.01 -0.04 -0.04 7.38 7.57 3danA1 PHE 244 HZ 0.44 -0.01 -0.05 -0.04 7.32 7.65 3danA1 GLN 245 H -0.37 0.69 -0.15 -0.55 8.47 8.10 3danA1 GLN 245 HA -0.33 -0.04 0.34 -0.75 4.36 3.58 3danA1 GLN 245 HB2 -0.66 -0.01 0.06 -0.04 2.15 1.50 3danA1 GLN 245 HB3 -0.23 0.12 0.06 -0.04 2.02 1.92 3danA1 GLN 245 HG2 -0.12 0.03 -0.15 -0.04 2.40 2.11 3danA1 GLN 245 HG3 -0.15 -0.08 0.01 -0.04 2.39 2.13 3danA1 GLN 245 HE21 0.15 -0.02 -0.04 -0.04 6.97 7.02 3danA1 GLN 245 HE22 0.09 -0.05 -0.04 -0.04 7.69 7.65 3danA1 SER 246 H -0.30 0.37 -0.43 -0.55 8.46 7.55 3danA1 SER 246 HA -0.16 0.10 0.71 -0.75 4.49 4.38 3danA1 SER 246 HB2 -0.13 -0.07 0.10 -0.04 3.95 3.81 3danA1 SER 246 HB3 -0.13 -0.00 0.10 -0.04 3.93 3.85 3danA1 VAL 247 H -0.53 0.31 -0.03 -0.55 8.24 7.44 3danA1 VAL 247 HA -0.25 0.25 1.06 -0.75 4.13 4.44 3danA1 VAL 247 HB -0.31 0.06 0.08 -0.04 2.12 1.92 3danA1 VAL 247 HG13 -0.43 0.01 -0.09 -0.04 0.97 0.41 3danA1 VAL 247 HG23 -1.25 0.04 -0.08 -0.04 0.95 -0.38 3danA1 ALA 248 H -0.44 0.55 0.01 -0.55 8.40 7.98 3danA1 ALA 248 HA -0.26 0.22 0.70 -0.75 4.34 4.26 3danA1 ALA 248 HB3 -0.37 -0.01 0.10 -0.04 1.41 1.09 3danA1 THR 249 H -0.13 0.25 -0.62 -0.55 8.28 7.23 3danA1 THR 249 HA -0.06 0.00 0.27 -0.75 4.39 3.84 3danA1 THR 249 HB -0.02 0.08 0.05 -0.04 4.32 4.39 3danA1 THR 249 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 3danA1 PRO 250 HA 0.08 0.03 0.46 -0.51 4.44 4.51 3danA1 PRO 250 HB2 0.20 0.06 -0.02 -0.04 2.28 2.48 3danA1 PRO 250 HB3 0.10 0.03 0.09 -0.04 2.02 2.20 3danA1 PRO 250 HG2 0.14 -0.00 0.01 -0.04 2.03 2.14 3danA1 PRO 250 HG3 0.09 0.15 0.05 -0.04 2.03 2.29 3danA1 PRO 250 HD2 0.02 0.12 -0.16 -0.04 3.68 3.63 3danA1 PRO 250 HD3 0.03 0.14 0.09 -0.04 3.65 3.86 3danA1 VAL 251 H 0.13 0.29 -0.25 -0.55 8.24 7.86 3danA1 VAL 251 HA 0.37 0.08 0.51 -0.75 4.13 4.33 3danA1 VAL 251 HB 0.10 0.10 0.10 -0.04 2.12 2.37 3danA1 VAL 251 HG13 0.11 -0.01 -0.05 -0.04 0.97 0.98 3danA1 VAL 251 HG23 0.19 0.01 0.02 -0.04 0.95 1.14 3danA1 MET 252 H 0.00 0.62 -0.04 -0.55 8.47 8.51 3danA1 MET 252 HA -0.04 -0.01 0.42 -0.75 4.52 4.14 3danA1 MET 252 HB2 -0.05 0.14 0.10 -0.04 2.15 2.30 3danA1 MET 252 HB3 -0.05 -0.11 0.04 -0.04 2.03 1.87 3danA1 MET 252 HG2 -0.10 -0.07 -0.04 -0.04 2.63 2.39 3danA1 MET 252 HG3 -0.08 0.07 -0.05 -0.04 2.56 2.46 3danA1 MET 252 HE3 -0.10 -0.02 -0.01 -0.04 2.10 1.93 3danA1 GLU 253 H -0.01 0.55 -0.19 -0.55 8.60 8.41 3danA1 GLU 253 HA -0.04 0.00 0.48 -0.75 4.29 3.98 3danA1 GLU 253 HB2 -0.01 0.13 0.12 -0.04 2.09 2.29 3danA1 GLU 253 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 3danA1 GLU 253 HG2 -0.02 -0.08 0.01 -0.04 2.34 2.21 3danA1 GLU 253 HG3 -0.01 0.35 0.08 -0.04 2.34 2.71 3danA1 GLN 254 H -0.08 0.40 -0.24 -0.55 8.47 8.00 3danA1 GLN 254 HA -0.25 0.02 0.46 -0.75 4.36 3.84 3danA1 GLN 254 HB2 -0.82 0.07 0.15 -0.04 2.15 1.51 3danA1 GLN 254 HB3 -0.29 0.14 0.17 -0.04 2.02 1.99 3danA1 GLN 254 HG2 -0.98 0.00 0.01 -0.04 2.40 1.38 3danA1 GLN 254 HG3 -0.35 -0.04 -0.11 -0.04 2.39 1.85 3danA1 GLN 254 HE21 -0.31 -0.01 -0.00 -0.04 6.97 6.60 3danA1 GLN 254 HE22 -0.48 0.01 -0.00 -0.04 7.69 7.17 3danA1 ALA 255 H -0.08 0.44 -0.28 -0.55 8.40 7.94 3danA1 ALA 255 HA -0.08 -0.00 0.37 -0.75 4.34 3.88 3danA1 ALA 255 HB3 -0.06 0.05 0.07 -0.04 1.41 1.44 3danA1 GLU 256 H -0.06 0.39 -0.18 -0.55 8.60 8.21 3danA1 GLU 256 HA -0.04 0.05 0.33 -0.75 4.29 3.88 3danA1 GLU 256 HB2 -0.04 0.17 0.13 -0.04 2.09 2.30 3danA1 GLU 256 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.87 3danA1 GLU 256 HG2 -0.03 -0.11 0.06 -0.04 2.34 2.22 3danA1 GLU 256 HG3 -0.04 0.23 0.14 -0.04 2.34 2.63 3danA1 LYS 257 H -0.08 0.35 -0.32 -0.55 8.42 7.82 3danA1 LYS 257 HA -0.05 -0.01 0.41 -0.75 4.32 3.92 3danA1 LYS 257 HB2 -0.12 0.20 0.18 -0.04 1.87 2.09 3danA1 LYS 257 HB3 -0.08 -0.06 0.05 -0.04 1.79 1.66 3danA1 LYS 257 HG2 -0.06 -0.06 0.05 -0.04 1.46 1.35 3danA1 LYS 257 HG3 -0.08 0.14 0.09 -0.04 1.46 1.58 3danA1 LYS 257 HD2 -0.14 -0.00 -0.00 -0.04 1.69 1.50 3danA1 LYS 257 HD3 -0.09 -0.02 0.02 -0.04 1.68 1.54 3danA1 LYS 257 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 3danA1 LYS 257 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.87 3danA1 LEU 258 H -0.07 0.39 -0.34 -0.55 8.37 7.80 3danA1 LEU 258 HA -0.05 0.09 0.66 -0.75 4.35 4.30 3danA1 LEU 258 HB2 -0.07 0.05 0.11 -0.04 1.64 1.69 3danA1 LEU 258 HB3 -0.05 -0.09 0.13 -0.04 1.64 1.59 3danA1 LEU 258 HG -0.11 0.12 -0.04 -0.04 1.64 1.57 3danA1 LEU 258 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 3danA1 LEU 258 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.78 3danA1 GLY 259 H -0.04 0.39 -0.39 -0.55 8.43 7.85 3danA1 GLY 259 HA2 -0.02 0.02 0.26 -0.51 4.01 3.75 3danA1 GLY 259 HA3 -0.02 0.09 0.66 -0.51 4.01 4.23 3danA1 VAL 260 H -0.05 0.62 -0.03 -0.55 8.24 8.23 3danA1 VAL 260 HA -0.04 0.19 0.88 -0.75 4.13 4.41 3danA1 VAL 260 HB -0.06 -0.02 -0.01 -0.04 2.12 1.99 3danA1 VAL 260 HG13 -0.09 0.02 -0.20 -0.04 0.97 0.65 3danA1 VAL 260 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.64 3danA1 PRO 261 HA -0.01 0.08 0.40 -0.51 4.44 4.40 3danA1 PRO 261 HB2 0.02 -0.19 0.05 -0.04 2.28 2.12 3danA1 PRO 261 HB3 0.03 0.04 0.10 -0.04 2.02 2.16 3danA1 PRO 261 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 3danA1 PRO 261 HG3 0.02 0.11 0.05 -0.04 2.03 2.17 3danA1 PRO 261 HD2 -0.04 0.03 0.18 -0.04 3.68 3.81 3danA1 PRO 261 HD3 -0.01 0.39 0.26 -0.04 3.65 4.24 3danA1 LYS 262 H -0.01 0.18 0.17 -0.55 8.42 8.21 3danA1 LYS 262 HA -0.04 0.15 0.40 -0.75 4.32 4.08 3danA1 LYS 262 HB2 0.00 -0.05 0.14 -0.04 1.87 1.93 3danA1 LYS 262 HB3 -0.02 0.04 0.00 -0.04 1.79 1.77 3danA1 LYS 262 HG2 -0.03 0.12 0.04 -0.04 1.46 1.55 3danA1 LYS 262 HG3 -0.02 -0.01 0.10 -0.04 1.46 1.49 3danA1 LYS 262 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 3danA1 LYS 262 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 3danA1 LYS 262 HE2 -0.03 0.02 -0.16 -0.04 2.99 2.78 3danA1 LYS 262 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 3danA1 ASP 263 H 0.05 0.10 -0.13 -0.55 8.40 7.87 3danA1 ASP 263 HA 0.13 0.09 0.38 -0.75 4.63 4.47 3danA1 ASP 263 HB2 0.15 0.02 0.08 -0.04 2.71 2.92 3danA1 ASP 263 HB3 0.20 -0.03 0.05 -0.04 2.70 2.88 3danA1 GLU 264 H -0.05 0.10 -0.25 -0.55 8.60 7.85 3danA1 GLU 264 HA -0.70 0.05 0.32 -0.75 4.29 3.21 3danA1 GLU 264 HB2 -0.62 -0.02 0.05 -0.04 2.09 1.46 3danA1 GLU 264 HB3 -0.24 0.14 0.01 -0.04 1.99 1.86 3danA1 GLU 264 HG2 -0.31 -0.00 -0.21 -0.04 2.34 1.78 3danA1 GLU 264 HG3 -0.96 -0.03 -0.01 -0.04 2.34 1.30 3danA1 ALA 265 H -0.09 0.50 -0.35 -0.55 8.40 7.91 3danA1 ALA 265 HA -0.09 -0.00 0.33 -0.75 4.34 3.83 3danA1 ALA 265 HB3 -0.07 0.05 0.02 -0.04 1.41 1.38 3danA1 VAL 266 H -0.09 0.59 -0.10 -0.55 8.24 8.09 3danA1 VAL 266 HA -0.18 0.01 0.35 -0.75 4.13 3.56 3danA1 VAL 266 HB -0.26 0.09 0.12 -0.04 2.12 2.03 3danA1 VAL 266 HG13 -0.79 -0.02 -0.13 -0.04 0.97 -0.01 3danA1 VAL 266 HG23 -0.22 0.09 0.01 -0.04 0.95 0.79 3danA1 HIS 267 H 0.01 0.52 -0.14 -0.55 8.41 8.26 3danA1 HIS 267 HA 0.23 -0.00 0.37 -0.75 4.63 4.47 3danA1 HIS 267 HB2 0.08 0.11 0.07 -0.04 3.26 3.47 3danA1 HIS 267 HB3 0.26 0.02 -0.09 -0.04 3.20 3.34 3danA1 HIS 267 HD2 0.36 -0.01 -0.21 -0.04 6.97 7.07 3danA1 HIS 267 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.70 3danA1 ASN 268 H 0.02 0.52 -0.28 -0.55 8.53 8.25 3danA1 ASN 268 HA 0.07 -0.02 0.56 -0.75 4.76 4.61 3danA1 ASN 268 HB2 -0.06 0.20 0.16 -0.04 2.88 3.14 3danA1 ASN 268 HB3 -0.05 -0.02 -0.01 -0.04 2.79 2.67 3danA1 ASN 268 HD21 -0.12 -0.03 -0.05 -0.04 7.03 6.79 3danA1 ASN 268 HD22 -0.14 0.43 -0.00 -0.04 7.74 7.99 3danA1 ILE 269 H -0.07 0.60 -0.07 -0.55 8.25 8.16 3danA1 ILE 269 HA -0.07 0.03 0.47 -0.75 4.18 3.85 3danA1 ILE 269 HB -0.16 0.07 0.15 -0.04 1.89 1.92 3danA1 ILE 269 HG12 -0.02 -0.03 -0.02 -0.04 1.49 1.38 3danA1 ILE 269 HG13 -0.06 0.14 0.03 -0.04 1.21 1.28 3danA1 ILE 269 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 3danA1 ILE 269 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.61 3danA1 LEU 270 H -0.24 0.74 -0.07 -0.55 8.37 8.25 3danA1 LEU 270 HA -1.41 -0.01 0.36 -0.75 4.35 2.54 3danA1 LEU 270 HB2 -0.36 0.04 0.07 -0.04 1.64 1.35 3danA1 LEU 270 HB3 -0.06 0.13 0.14 -0.04 1.64 1.81 3danA1 LEU 270 HG -0.30 -0.06 -0.04 -0.04 1.64 1.19 3danA1 LEU 270 HD13 -0.48 -0.00 -0.12 -0.04 0.93 0.29 3danA1 LEU 270 HD23 -0.42 -0.00 -0.29 -0.04 0.89 0.13 3danA1 PHE 271 H 0.22 0.53 -0.23 -0.55 8.34 8.31 3danA1 PHE 271 HA 0.47 -0.00 0.38 -0.75 4.62 4.72 3danA1 PHE 271 HB2 0.24 0.17 0.18 -0.04 3.15 3.70 3danA1 PHE 271 HB3 0.09 0.04 0.15 -0.04 3.06 3.30 3danA1 PHE 271 HD2 0.28 0.03 -0.12 -0.04 7.28 7.42 3danA1 PHE 271 HE2 -0.33 0.06 -0.06 -0.04 7.38 7.01 3danA1 PHE 271 HZ -0.88 0.10 -0.07 -0.04 7.32 6.42 3danA1 ALA 272 H 0.17 0.63 -0.14 -0.55 8.40 8.51 3danA1 ALA 272 HA 0.22 -0.05 0.43 -0.75 4.34 4.19 3danA1 ALA 272 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 3danA1 VAL 273 H 0.00 0.60 -0.18 -0.55 8.24 8.11 3danA1 VAL 273 HA 0.25 0.04 0.60 -0.75 4.13 4.27 3danA1 VAL 273 HB 0.03 0.05 0.12 -0.04 2.12 2.29 3danA1 VAL 273 HG13 0.52 -0.02 -0.12 -0.04 0.97 1.31 3danA1 VAL 273 HG23 0.12 0.05 -0.00 -0.04 0.95 1.07 3danA1 CYS 274 H 0.16 0.71 0.08 -0.55 8.50 8.90 3danA1 CYS 274 HA 0.40 0.04 0.55 -0.75 4.58 4.82 3danA1 CYS 274 HB2 0.30 0.07 0.08 -0.04 2.97 3.38 3danA1 CYS 274 HB3 0.34 -0.04 -0.01 -0.04 2.97 3.23 3danA1 PHE 275 H 0.31 0.44 0.06 -0.55 8.34 8.59 3danA1 PHE 275 HA 0.10 0.11 0.60 -0.75 4.62 4.68 3danA1 PHE 275 HB2 -0.54 -0.08 0.14 -0.04 3.15 2.63 3danA1 PHE 275 HB3 -0.75 -0.01 0.17 -0.04 3.06 2.42 3danA1 PHE 275 HD2 -0.32 -0.02 -0.18 -0.04 7.28 6.72 3danA1 PHE 275 HE2 -0.03 0.04 -0.06 -0.04 7.38 7.29 3danA1 PHE 275 HZ 0.07 0.07 -0.08 -0.04 7.32 7.34 3danA1 ASN 276 H 0.28 0.31 0.07 -0.55 8.53 8.65 3danA1 ASN 276 HA 0.40 0.11 0.35 -0.75 4.76 4.86 3danA1 ASN 276 HB2 0.24 0.19 0.28 -0.04 2.88 3.55 3danA1 ASN 276 HB3 0.27 -0.04 0.02 -0.04 2.79 3.00 3danA1 ASN 276 HD21 0.12 -0.02 -0.01 -0.04 7.03 7.07 3danA1 ASN 276 HD22 0.46 0.08 0.01 -0.04 7.74 8.25 3danA1 THR 277 H 0.26 0.63 0.03 -0.55 8.28 8.65 3danA1 THR 277 HA 0.26 0.02 0.39 -0.75 4.39 4.31 3danA1 THR 277 HB 0.34 0.19 0.30 -0.04 4.32 5.11 3danA1 THR 277 HG23 0.34 -0.03 -0.11 -0.04 1.22 1.38 3danA1 PHE 278 H 0.42 0.72 0.04 -0.55 8.34 8.97 3danA1 PHE 278 HA 0.13 -0.05 0.36 -0.75 4.62 4.31 3danA1 PHE 278 HB2 0.33 -0.02 0.13 -0.04 3.15 3.55 3danA1 PHE 278 HB3 0.21 0.28 0.21 -0.04 3.06 3.71 3danA1 PHE 278 HD2 0.16 0.07 -0.07 -0.04 7.28 7.40 3danA1 PHE 278 HE2 0.05 0.11 0.03 -0.04 7.38 7.53 3danA1 PHE 278 HZ 0.00 -0.06 0.01 -0.04 7.32 7.23 3danA1 GLY 279 H 0.19 0.35 -0.39 -0.55 8.43 8.03 3danA1 GLY 279 HA2 -0.17 -0.04 0.38 -0.51 4.01 3.67 3danA1 GLY 279 HA3 -0.07 0.22 0.30 -0.51 4.01 3.95 3danA1 GLY 280 H 0.07 0.40 -0.36 -0.55 8.43 8.00 3danA1 GLY 280 HA2 0.04 0.09 0.49 -0.51 4.01 4.13 3danA1 GLY 280 HA3 0.09 0.08 0.34 -0.51 4.01 4.01 3danA1 VAL 281 H -0.09 0.59 0.01 -0.55 8.24 8.20 3danA1 VAL 281 HA -0.34 -0.03 0.47 -0.75 4.13 3.49 3danA1 VAL 281 HB -0.23 0.09 0.10 -0.04 2.12 2.04 3danA1 VAL 281 HG13 -1.10 -0.02 -0.07 -0.04 0.97 -0.27 3danA1 VAL 281 HG23 -0.15 0.03 0.01 -0.04 0.95 0.80 3danA1 LYS 282 H -0.34 0.59 -0.22 -0.55 8.42 7.90 3danA1 LYS 282 HA -0.24 -0.07 0.38 -0.75 4.32 3.64 3danA1 LYS 282 HB2 -0.79 -0.01 0.11 -0.04 1.87 1.13 3danA1 LYS 282 HB3 -0.30 0.24 0.11 -0.04 1.79 1.80 3danA1 LYS 282 HG2 -0.11 0.07 -0.11 -0.04 1.46 1.28 3danA1 LYS 282 HG3 -0.17 -0.12 0.08 -0.04 1.46 1.21 3danA1 LYS 282 HD2 -0.23 -0.07 -0.01 -0.04 1.69 1.34 3danA1 LYS 282 HD3 -0.13 0.08 -0.00 -0.04 1.68 1.59 3danA1 LYS 282 HE2 -0.01 0.08 -0.00 -0.04 2.99 3.01 3danA1 LYS 282 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 3danA1 ILE 283 H -0.09 0.26 -0.51 -0.55 8.25 7.37 3danA1 ILE 283 HA 0.01 0.09 0.81 -0.75 4.18 4.34 3danA1 ILE 283 HB 0.02 0.09 0.21 -0.04 1.89 2.17 3danA1 ILE 283 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.39 3danA1 ILE 283 HG13 -0.03 0.04 0.00 -0.04 1.21 1.18 3danA1 ILE 283 HG23 0.07 0.01 -0.05 -0.04 0.93 0.92 3danA1 ILE 283 HD13 0.04 0.01 0.04 -0.04 0.88 0.93 3danA1 LEU 284 H -0.02 0.64 0.19 -0.55 8.37 8.64 3danA1 LEU 284 HA 0.08 0.09 0.41 -0.75 4.35 4.17 3danA1 LEU 284 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 3danA1 LEU 284 HB3 0.01 -0.05 0.13 -0.04 1.64 1.68 3danA1 LEU 284 HG 0.14 -0.07 -0.22 -0.04 1.64 1.45 3danA1 LEU 284 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 3danA1 LEU 284 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 3danA1 PHE 285 H 0.09 0.52 -0.01 -0.55 8.34 8.39 3danA1 PHE 285 HA -0.29 0.01 0.46 -0.75 4.62 4.04 3danA1 PHE 285 HB2 -0.12 0.21 0.10 -0.04 3.15 3.30 3danA1 PHE 285 HB3 -0.57 -0.07 -0.04 -0.04 3.06 2.34 3danA1 PHE 285 HD2 -0.26 -0.04 -0.10 -0.04 7.28 6.83 3danA1 PHE 285 HE2 -0.22 -0.01 -0.08 -0.04 7.38 7.02 3danA1 PHE 285 HZ -0.10 -0.01 -0.21 -0.04 7.32 6.95 3danA1 PRO 286 HA -0.09 -0.04 0.45 -0.51 4.44 4.25 3danA1 PRO 286 HB2 0.07 0.14 0.14 -0.04 2.28 2.58 3danA1 PRO 286 HB3 0.14 -0.09 0.16 -0.04 2.02 2.19 3danA1 PRO 286 HG2 0.14 0.29 0.16 -0.04 2.03 2.58 3danA1 PRO 286 HG3 0.47 -0.14 0.03 -0.04 2.03 2.35 3danA1 PRO 286 HD2 0.09 0.26 -0.46 -0.04 3.68 3.52 3danA1 PRO 286 HD3 0.21 0.09 -0.00 -0.04 3.65 3.90 3danA1 ASN 287 H 0.07 0.54 -0.19 -0.55 8.53 8.40 3danA1 ASN 287 HA -0.08 -0.03 0.42 -0.75 4.76 4.32 3danA1 ASN 287 HB2 0.14 0.12 0.13 -0.04 2.88 3.23 3danA1 ASN 287 HB3 0.26 0.01 -0.03 -0.04 2.79 2.98 3danA1 ASN 287 HD21 0.11 -0.06 -0.04 -0.04 7.03 7.01 3danA1 ASN 287 HD22 0.14 0.09 -0.09 -0.04 7.74 7.83 3danA1 THR 288 H 0.12 0.64 -0.14 -0.55 8.28 8.34 3danA1 THR 288 HA 0.26 0.03 0.44 -0.75 4.39 4.36 3danA1 THR 288 HB 0.13 0.06 0.15 -0.04 4.32 4.61 3danA1 THR 288 HG23 0.15 -0.02 -0.10 -0.04 1.22 1.20 3danA1 LEU 289 H 0.06 0.61 -0.16 -0.55 8.37 8.34 3danA1 LEU 289 HA 0.04 -0.02 0.33 -0.75 4.35 3.94 3danA1 LEU 289 HB2 -0.11 0.07 0.08 -0.04 1.64 1.65 3danA1 LEU 289 HB3 -0.17 0.12 0.11 -0.04 1.64 1.65 3danA1 LEU 289 HG -0.14 -0.04 -0.19 -0.04 1.64 1.22 3danA1 LEU 289 HD13 -0.68 -0.01 -0.05 -0.04 0.93 0.16 3danA1 LEU 289 HD23 -0.61 -0.02 -0.09 -0.04 0.89 0.13 3danA1 LYS 290 H -0.08 0.56 -0.30 -0.55 8.42 8.04 3danA1 LYS 290 HA -0.10 -0.06 0.36 -0.75 4.32 3.77 3danA1 LYS 290 HB2 -0.22 -0.04 0.04 -0.04 1.87 1.61 3danA1 LYS 290 HB3 -0.44 0.23 0.19 -0.04 1.79 1.73 3danA1 LYS 290 HG2 -0.85 0.02 -0.38 -0.04 1.46 0.21 3danA1 LYS 290 HG3 -0.35 -0.10 -0.07 -0.04 1.46 0.90 3danA1 LYS 290 HD2 -0.55 -0.03 -0.06 -0.04 1.69 1.01 3danA1 LYS 290 HD3 -0.33 -0.05 -0.06 -0.04 1.68 1.19 3danA1 LYS 290 HE2 -0.67 0.05 0.04 -0.04 2.99 2.37 3danA1 LYS 290 HE3 -2.05 0.02 -0.05 -0.04 2.99 0.86 3danA1 TRP 291 H -0.19 0.63 -0.03 -0.55 7.97 7.84 3danA1 TRP 291 HA -0.29 0.01 0.39 -0.75 4.62 3.99 3danA1 TRP 291 HB2 -0.41 0.07 0.12 -0.04 3.23 2.98 3danA1 TRP 291 HB3 -1.68 -0.05 -0.03 -0.04 3.23 1.42 3danA1 TRP 291 HD1 -0.04 0.01 -0.12 -0.04 7.22 7.03 3danA1 TRP 291 HE1 0.03 0.05 -0.07 -0.04 10.20 10.16 3danA1 TRP 291 HE3 -0.23 -0.06 0.02 -0.04 7.59 7.28 3danA1 TRP 291 HZ2 0.04 0.06 -0.09 -0.04 7.44 7.41 3danA1 TRP 291 HZ3 0.02 -0.04 -0.00 -0.04 7.13 7.06 3danA1 TRP 291 HH2 0.03 0.02 -0.03 -0.04 7.19 7.18 3danA1 ILE 292 H 0.11 0.59 -0.20 -0.55 8.25 8.20 3danA1 ILE 292 HA 0.18 0.01 0.41 -0.75 4.18 4.02 3danA1 ILE 292 HB 0.33 0.10 0.06 -0.04 1.89 2.34 3danA1 ILE 292 HG12 0.19 0.29 0.03 -0.04 1.49 1.97 3danA1 ILE 292 HG13 0.24 -0.07 -0.06 -0.04 1.21 1.28 3danA1 ILE 292 HG23 0.42 -0.03 -0.15 -0.04 0.93 1.13 3danA1 ILE 292 HD13 0.26 -0.03 -0.08 -0.04 0.88 0.99 3danA1 GLY 293 H 0.16 0.58 -0.20 -0.55 8.43 8.43 3danA1 GLY 293 HA2 -0.41 -0.01 0.40 -0.51 4.01 3.48 3danA1 GLY 293 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 3danA1 LEU 294 H -0.03 0.62 -0.13 -0.55 8.37 8.28 3danA1 LEU 294 HA -0.04 -0.00 0.46 -0.75 4.35 4.01 3danA1 LEU 294 HB2 0.01 0.12 0.09 -0.04 1.64 1.82 3danA1 LEU 294 HB3 0.01 -0.06 0.09 -0.04 1.64 1.64 3danA1 LEU 294 HG -0.16 0.19 0.04 -0.04 1.64 1.67 3danA1 LEU 294 HD13 -0.29 -0.02 -0.05 -0.04 0.93 0.53 3danA1 LEU 294 HD23 -0.07 -0.03 -0.01 -0.04 0.89 0.74 3danA1 ALA 295 H 0.03 0.31 -0.52 -0.55 8.40 7.68 3danA1 ALA 295 HA 0.07 0.04 0.51 -0.75 4.34 4.21 3danA1 ALA 295 HB3 0.13 0.03 0.14 -0.04 1.41 1.67 3danA1 GLY 296 H -0.22 0.35 -0.20 -0.55 8.43 7.82 3danA1 GLY 296 HA2 -0.26 0.08 0.37 -0.51 4.01 3.69 3danA1 GLY 296 HA3 -0.18 0.13 0.77 -0.51 4.01 4.22 3danA1 GLU 297 H -0.23 0.19 0.19 -0.55 8.60 8.21 3danA1 GLU 297 HA -0.33 0.10 0.45 -0.75 4.29 3.76 3danA1 GLU 297 HB2 -0.08 0.00 0.12 -0.04 2.09 2.08 3danA1 GLU 297 HB3 -0.03 0.03 0.05 -0.04 1.99 2.00 3danA1 GLU 297 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 3danA1 GLU 297 HG3 -0.09 0.01 0.11 -0.04 2.34 2.34 3danA1 ASN 298 H -0.14 0.14 -0.20 -0.55 8.53 7.78 3danA1 ASN 298 HA -0.05 0.06 0.40 -0.75 4.76 4.41 3danA1 ASN 298 HB2 -0.06 -0.00 0.11 -0.04 2.88 2.89 3danA1 ASN 298 HB3 -0.07 0.08 0.06 -0.04 2.79 2.82 3danA1 ASN 298 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 3danA1 ASN 298 HD22 -0.03 0.04 0.00 -0.04 7.74 7.71 3danA1 LEU 299 H -0.13 0.29 -0.24 -0.55 8.37 7.75 3danA1 LEU 299 HA -0.03 0.01 0.45 -0.75 4.35 4.02 3danA1 LEU 299 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 3danA1 LEU 299 HB3 -0.03 0.21 0.03 -0.04 1.64 1.81 3danA1 LEU 299 HG 0.06 -0.02 -0.30 -0.04 1.64 1.35 3danA1 LEU 299 HD13 0.01 -0.03 0.00 -0.04 0.93 0.88 3danA1 LEU 299 HD23 0.21 0.04 -0.01 -0.04 0.89 1.09 3danA1 HIS 300 H -0.15 0.36 -0.14 -0.55 8.41 7.94 3danA1 HIS 300 HA -0.28 0.00 0.37 -0.75 4.63 3.96 3danA1 HIS 300 HB2 0.03 0.02 0.25 -0.04 3.26 3.51 3danA1 HIS 300 HB3 0.25 0.26 0.16 -0.04 3.20 3.84 3danA1 HIS 300 HD2 0.06 -0.14 -0.09 -0.04 6.97 6.76 3danA1 HIS 300 HE1 -0.69 0.16 0.09 -0.04 7.75 7.26 3danA1 THR 301 H 0.02 0.64 -0.10 -0.55 8.28 8.29 3danA1 THR 301 HA 0.02 0.08 0.50 -0.75 4.39 4.25 3danA1 THR 301 HB 0.00 -0.06 0.07 -0.04 4.32 4.29 3danA1 THR 301 HG23 0.02 0.09 0.07 -0.04 1.22 1.36 3danA1 GLN 302 H -0.06 0.41 -0.18 -0.55 8.47 8.10 3danA1 GLN 302 HA -0.05 0.02 0.50 -0.75 4.36 4.07 3danA1 GLN 302 HB2 -0.06 0.12 0.17 -0.04 2.15 2.33 3danA1 GLN 302 HB3 -0.05 -0.09 0.05 -0.04 2.02 1.89 3danA1 GLN 302 HG2 -0.03 -0.06 0.04 -0.04 2.40 2.31 3danA1 GLN 302 HG3 -0.04 0.28 0.14 -0.04 2.39 2.73 3danA1 GLN 302 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 3danA1 GLN 302 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 3danA1 LEU 303 H -0.21 0.65 -0.09 -0.55 8.37 8.17 3danA1 LEU 303 HA -0.18 -0.08 0.46 -0.75 4.35 3.80 3danA1 LEU 303 HB2 -0.93 0.16 0.14 -0.04 1.64 0.97 3danA1 LEU 303 HB3 -0.71 -0.02 -0.05 -0.04 1.64 0.82 3danA1 LEU 303 HG -0.17 0.06 -0.03 -0.04 1.64 1.46 3danA1 LEU 303 HD13 -0.14 0.00 -0.10 -0.04 0.93 0.66 3danA1 LEU 303 HD23 -0.09 -0.02 -0.14 -0.04 0.89 0.59 3danA1 ALA 304 H -0.29 0.68 -0.02 -0.55 8.40 8.23 3danA1 ALA 304 HA 0.01 0.06 0.41 -0.75 4.34 4.07 3danA1 ALA 304 HB3 0.07 0.05 0.18 -0.04 1.41 1.66 3danA1 GLU 305 H -0.05 0.50 -0.21 -0.55 8.60 8.29 3danA1 GLU 305 HA -0.01 0.01 0.40 -0.75 4.29 3.94 3danA1 GLU 305 HB2 -0.02 0.16 0.18 -0.04 2.09 2.38 3danA1 GLU 305 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 3danA1 GLU 305 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 3danA1 GLU 305 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 3danA1 GLU 306 H -0.05 0.56 -0.08 -0.55 8.60 8.49 3danA1 GLU 306 HA 0.00 0.00 0.43 -0.75 4.29 3.97 3danA1 GLU 306 HB2 -0.03 0.03 0.18 -0.04 2.09 2.23 3danA1 GLU 306 HB3 -0.05 0.07 0.20 -0.04 1.99 2.18 3danA1 GLU 306 HG2 -0.01 0.05 -0.15 -0.04 2.34 2.20 3danA1 GLU 306 HG3 0.00 0.06 0.13 -0.04 2.34 2.49 3danA1 ILE 307 H -0.03 0.76 -0.07 -0.55 8.25 8.35 3danA1 ILE 307 HA 0.01 -0.02 0.43 -0.75 4.18 3.84 3danA1 ILE 307 HB 0.02 0.17 0.10 -0.04 1.89 2.14 3danA1 ILE 307 HG12 -0.01 -0.08 -0.02 -0.04 1.49 1.34 3danA1 ILE 307 HG13 -0.04 -0.04 0.06 -0.04 1.21 1.15 3danA1 ILE 307 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.74 3danA1 ILE 307 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.69 3danA1 ARG 308 H 0.01 0.72 -0.00 -0.55 8.46 8.64 3danA1 ARG 308 HA 0.01 0.00 0.41 -0.75 4.34 4.02 3danA1 ARG 308 HB2 0.01 0.07 0.12 -0.04 1.90 2.06 3danA1 ARG 308 HB3 0.01 -0.08 0.05 -0.04 1.80 1.73 3danA1 ARG 308 HG2 0.02 -0.06 0.05 -0.04 1.67 1.63 3danA1 ARG 308 HG3 0.03 0.14 0.14 -0.04 1.67 1.93 3danA1 ARG 308 HD2 0.02 -0.06 -0.03 -0.04 3.22 3.10 3danA1 ARG 308 HD3 0.01 -0.08 0.01 -0.04 3.22 3.12 3danA1 GLY 309 H 0.01 0.58 -0.22 -0.55 8.43 8.25 3danA1 GLY 309 HA2 -0.00 -0.01 0.45 -0.51 4.01 3.93 3danA1 GLY 309 HA3 0.01 0.11 0.34 -0.51 4.01 3.96 3danA1 ALA 310 H 0.05 0.62 -0.09 -0.55 8.40 8.44 3danA1 ALA 310 HA 0.26 -0.02 0.48 -0.75 4.34 4.31 3danA1 ALA 310 HB3 0.10 0.07 0.06 -0.04 1.41 1.60 3danA1 ILE 311 H 0.04 0.55 -0.23 -0.55 8.25 8.06 3danA1 ILE 311 HA 0.04 0.00 0.36 -0.75 4.18 3.83 3danA1 ILE 311 HB 0.02 0.15 0.06 -0.04 1.89 2.08 3danA1 ILE 311 HG12 0.02 -0.13 -0.13 -0.04 1.49 1.21 3danA1 ILE 311 HG13 0.02 0.23 0.03 -0.04 1.21 1.45 3danA1 ILE 311 HG23 0.01 -0.01 -0.49 -0.04 0.93 0.41 3danA1 ILE 311 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.67 3danA1 LYS 312 H 0.00 0.56 -0.19 -0.55 8.42 8.24 3danA1 LYS 312 HA -0.01 -0.04 0.41 -0.75 4.32 3.92 3danA1 LYS 312 HB2 -0.01 0.01 0.10 -0.04 1.87 1.92 3danA1 LYS 312 HB3 -0.02 0.14 0.21 -0.04 1.79 2.08 3danA1 LYS 312 HG2 -0.05 0.02 -0.34 -0.04 1.46 1.05 3danA1 LYS 312 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 3danA1 LYS 312 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 3danA1 LYS 312 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3danA1 LYS 312 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3danA1 LYS 312 HE3 -0.02 0.09 0.02 -0.04 2.99 3.04 3danA1 SER 313 H -0.08 0.61 -0.03 -0.55 8.46 8.41 3danA1 SER 313 HA -0.17 0.10 0.62 -0.75 4.49 4.28 3danA1 SER 313 HB2 -0.44 0.06 0.17 -0.04 3.95 3.70 3danA1 SER 313 HB3 -0.61 -0.05 0.03 -0.04 3.93 3.26 3danA1 TYR 314 H -0.02 0.58 0.13 -0.55 8.29 8.42 3danA1 TYR 314 HA -0.00 0.17 0.83 -0.75 4.56 4.81 3danA1 TYR 314 HB2 -0.00 0.10 0.10 -0.04 3.06 3.22 3danA1 TYR 314 HB3 -0.00 -0.07 -0.07 -0.04 2.98 2.80 3danA1 TYR 314 HD2 -0.00 0.01 0.07 -0.04 7.15 7.20 3danA1 TYR 314 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81 3danA1 GLY 315 H 0.06 0.34 0.01 -0.55 8.43 8.30 3danA1 GLY 315 HA2 0.05 0.02 0.77 -0.51 4.01 4.34 3danA1 GLY 315 HA3 0.04 0.23 0.47 -0.51 4.01 4.24 3danA1 ASP 316 H 0.00 0.14 -0.40 -0.55 8.40 7.59 3danA1 ASP 316 HA -0.01 0.17 0.30 -0.75 4.63 4.33 3danA1 ASP 316 HB2 0.00 -0.01 -0.17 -0.04 2.71 2.49 3danA1 ASP 316 HB3 0.01 0.12 0.02 -0.04 2.70 2.81 3danA1 GLY 317 H 0.00 0.52 -0.17 -0.55 8.43 8.23 3danA1 GLY 317 HA2 0.00 -0.06 0.16 -0.51 4.01 3.61 3danA1 GLY 317 HA3 0.00 0.14 0.69 -0.51 4.01 4.33 3danA1 ASN 318 H 0.02 0.44 -0.41 -0.55 8.53 8.03 3danA1 ASN 318 HA 0.02 0.19 0.92 -0.75 4.76 5.13 3danA1 ASN 318 HB2 0.02 0.07 -0.09 -0.04 2.88 2.84 3danA1 ASN 318 HB3 0.02 -0.04 0.01 -0.04 2.79 2.74 3danA1 ASN 318 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 3danA1 ASN 318 HD22 0.02 0.05 -0.08 -0.04 7.74 7.69 3danA1 VAL 319 H 0.02 0.16 0.09 -0.55 8.24 7.96 3danA1 VAL 319 HA 0.01 0.07 0.60 -0.75 4.13 4.07 3danA1 VAL 319 HB 0.02 -0.02 0.12 -0.04 2.12 2.19 3danA1 VAL 319 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 3danA1 VAL 319 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 3danA1 THR 320 H 0.01 0.20 0.23 -0.55 8.28 8.17 3danA1 THR 320 HA 0.01 0.23 0.80 -0.75 4.39 4.68 3danA1 THR 320 HB 0.02 -0.05 0.13 -0.04 4.32 4.37 3danA1 THR 320 HG23 0.02 0.08 -0.27 -0.04 1.22 1.02 3danA1 LEU 321 H 0.00 0.24 0.14 -0.55 8.37 8.21 3danA1 LEU 321 HA -0.02 0.10 0.40 -0.75 4.35 4.07 3danA1 LEU 321 HB2 0.00 -0.00 0.11 -0.04 1.64 1.71 3danA1 LEU 321 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 3danA1 LEU 321 HG 0.00 -0.01 0.08 -0.04 1.64 1.68 3danA1 LEU 321 HD13 0.01 0.02 0.01 -0.04 0.93 0.94 3danA1 LEU 321 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 3danA1 GLU 322 H 0.01 0.09 -0.18 -0.55 8.60 7.97 3danA1 GLU 322 HA -0.03 0.09 0.36 -0.75 4.29 3.96 3danA1 GLU 322 HB2 0.03 0.03 0.02 -0.04 2.09 2.12 3danA1 GLU 322 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 3danA1 GLU 322 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 3danA1 GLU 322 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 3danA1 ALA 323 H 0.02 0.06 -0.41 -0.55 8.40 7.53 3danA1 ALA 323 HA 0.07 0.10 0.35 -0.75 4.34 4.10 3danA1 ALA 323 HB3 0.05 0.00 -0.06 -0.04 1.41 1.36 3danA1 ILE 324 H -0.02 0.43 -0.10 -0.55 8.25 8.02 3danA1 ILE 324 HA -0.03 0.02 0.29 -0.75 4.18 3.71 3danA1 ILE 324 HB -0.04 0.09 0.09 -0.04 1.89 1.99 3danA1 ILE 324 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.33 3danA1 ILE 324 HG13 -0.03 0.11 0.00 -0.04 1.21 1.24 3danA1 ILE 324 HG23 -0.07 -0.00 -0.13 -0.04 0.93 0.68 3danA1 ILE 324 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.61 3danA1 GLU 325 H -0.05 0.43 -0.36 -0.55 8.60 8.07 3danA1 GLU 325 HA -0.04 0.01 0.33 -0.75 4.29 3.83 3danA1 GLU 325 HB2 -0.08 0.18 0.08 -0.04 2.09 2.23 3danA1 GLU 325 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.85 3danA1 GLU 325 HG2 -0.03 0.16 0.02 -0.04 2.34 2.45 3danA1 GLU 325 HG3 -0.03 -0.06 -0.01 -0.04 2.34 2.20 3danA1 GLN 326 H -0.11 0.47 -0.60 -0.55 8.47 7.68 3danA1 GLN 326 HA -0.14 0.10 0.76 -0.75 4.36 4.32 3danA1 GLN 326 HB2 -0.21 0.08 0.17 -0.04 2.15 2.15 3danA1 GLN 326 HB3 -0.34 -0.09 0.21 -0.04 2.02 1.76 3danA1 GLN 326 HG2 -0.42 0.27 0.06 -0.04 2.40 2.27 3danA1 GLN 326 HG3 -1.69 -0.07 0.04 -0.04 2.39 0.63 3danA1 GLN 326 HE21 -0.18 -0.04 -0.08 -0.04 6.97 6.64 3danA1 GLN 326 HE22 -0.25 0.05 -0.06 -0.04 7.69 7.39 3danA1 MET 327 H -0.05 0.49 -0.53 -0.55 8.47 7.84 3danA1 MET 327 HA -0.01 0.16 0.86 -0.75 4.52 4.77 3danA1 MET 327 HB2 -0.04 0.14 0.20 -0.04 2.15 2.41 3danA1 MET 327 HB3 -0.03 -0.20 0.10 -0.04 2.03 1.86 3danA1 MET 327 HG2 0.00 0.08 -0.16 -0.04 2.63 2.51 3danA1 MET 327 HG3 -0.01 0.18 -0.26 -0.04 2.56 2.43 3danA1 MET 327 HE3 0.01 0.04 -0.20 -0.04 2.10 1.90 3danA1 PRO 328 HA 0.01 0.12 0.42 -0.51 4.44 4.48 3danA1 PRO 328 HB2 0.01 -0.02 -0.00 -0.04 2.28 2.23 3danA1 PRO 328 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 3danA1 PRO 328 HG2 -0.00 -0.09 0.09 -0.04 2.03 1.99 3danA1 PRO 328 HG3 -0.00 0.08 0.05 -0.04 2.03 2.11 3danA1 PRO 328 HD2 -0.01 0.28 0.01 -0.04 3.68 3.91 3danA1 PRO 328 HD3 -0.02 0.17 -0.22 -0.04 3.65 3.54 3danA1 LEU 329 H -0.01 0.17 -0.12 -0.55 8.37 7.87 3danA1 LEU 329 HA 0.00 0.08 0.42 -0.75 4.35 4.10 3danA1 LEU 329 HB2 -0.02 0.01 0.04 -0.04 1.64 1.64 3danA1 LEU 329 HB3 -0.03 0.02 0.01 -0.04 1.64 1.59 3danA1 LEU 329 HG -0.03 0.02 -0.24 -0.04 1.64 1.36 3danA1 LEU 329 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.77 3danA1 LEU 329 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.68 3danA1 THR 330 H -0.03 0.11 -0.24 -0.55 8.28 7.57 3danA1 THR 330 HA -0.02 0.04 0.35 -0.75 4.39 4.01 3danA1 THR 330 HB -0.05 0.17 0.09 -0.04 4.32 4.50 3danA1 THR 330 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 3danA1 LYS 331 H -0.05 0.49 -0.18 -0.55 8.42 8.13 3danA1 LYS 331 HA -0.23 0.02 0.41 -0.75 4.32 3.76 3danA1 LYS 331 HB2 0.00 0.10 0.11 -0.04 1.87 2.04 3danA1 LYS 331 HB3 -0.07 -0.02 -0.02 -0.04 1.79 1.64 3danA1 LYS 331 HG2 -0.10 -0.05 -0.02 -0.04 1.46 1.24 3danA1 LYS 331 HG3 -0.07 0.04 0.03 -0.04 1.46 1.41 3danA1 LYS 331 HD2 -0.03 0.11 -0.09 -0.04 1.69 1.63 3danA1 LYS 331 HD3 -0.01 -0.07 -0.20 -0.04 1.68 1.36 3danA1 LYS 331 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.98 3danA1 LYS 331 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.88 3danA1 SER 332 H 0.03 0.43 -0.20 -0.55 8.46 8.18 3danA1 SER 332 HA 0.31 0.00 0.37 -0.75 4.49 4.41 3danA1 SER 332 HB2 0.14 -0.00 -0.05 -0.04 3.95 4.00 3danA1 SER 332 HB3 0.06 0.13 0.19 -0.04 3.93 4.27 3danA1 VAL 333 H 0.02 0.61 -0.07 -0.55 8.24 8.25 3danA1 VAL 333 HA 0.07 0.03 0.43 -0.75 4.13 3.91 3danA1 VAL 333 HB 0.04 0.10 0.17 -0.04 2.12 2.40 3danA1 VAL 333 HG13 0.19 -0.01 -0.19 -0.04 0.97 0.91 3danA1 VAL 333 HG23 0.09 -0.01 -0.00 -0.04 0.95 0.99 3danA1 VAL 334 H -0.06 0.47 -0.24 -0.55 8.24 7.86 3danA1 VAL 334 HA 0.00 0.03 0.44 -0.75 4.13 3.84 3danA1 VAL 334 HB -0.31 0.14 0.14 -0.04 2.12 2.05 3danA1 VAL 334 HG13 -0.20 -0.01 -0.13 -0.04 0.97 0.59 3danA1 VAL 334 HG23 -0.10 0.02 -0.08 -0.04 0.95 0.75 3danA1 TYR 335 H -0.15 0.54 -0.05 -0.55 8.29 8.07 3danA1 TYR 335 HA -0.14 -0.00 0.41 -0.75 4.56 4.08 3danA1 TYR 335 HB2 -0.25 0.07 0.13 -0.04 3.06 2.96 3danA1 TYR 335 HB3 -0.86 -0.03 -0.02 -0.04 2.98 2.03 3danA1 TYR 335 HD2 -0.10 -0.04 -0.07 -0.04 7.15 6.90 3danA1 TYR 335 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 3danA1 GLU 336 H 0.15 0.65 -0.23 -0.55 8.60 8.62 3danA1 GLU 336 HA 0.18 0.04 0.42 -0.75 4.29 4.17 3danA1 GLU 336 HB2 -0.06 0.01 0.04 -0.04 2.09 2.04 3danA1 GLU 336 HB3 -0.24 0.09 0.04 -0.04 1.99 1.83 3danA1 GLU 336 HG2 -1.16 -0.11 -0.30 -0.04 2.34 0.73 3danA1 GLU 336 HG3 -0.62 0.01 -0.18 -0.04 2.34 1.50 3danA1 SER 337 H 0.13 0.40 -0.29 -0.55 8.46 8.15 3danA1 SER 337 HA 0.06 0.02 0.41 -0.75 4.49 4.23 3danA1 SER 337 HB2 0.24 0.01 0.12 -0.04 3.95 4.28 3danA1 SER 337 HB3 0.09 0.14 0.16 -0.04 3.93 4.29 3danA1 LEU 338 H 0.02 0.41 -0.19 -0.55 8.37 8.06 3danA1 LEU 338 HA 0.02 0.10 0.29 -0.75 4.35 4.01 3danA1 LEU 338 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 3danA1 LEU 338 HB3 0.03 -0.13 0.00 -0.04 1.64 1.51 3danA1 LEU 338 HG -0.19 0.07 0.00 -0.04 1.64 1.48 3danA1 LEU 338 HD13 -0.45 -0.03 -0.11 -0.04 0.93 0.30 3danA1 LEU 338 HD23 -0.68 -0.01 -0.03 -0.04 0.89 0.12 3danA1 ARG 339 H 0.01 0.31 -0.36 -0.55 8.46 7.87 3danA1 ARG 339 HA -0.01 -0.03 0.52 -0.75 4.34 4.07 3danA1 ARG 339 HB2 -0.01 -0.07 0.07 -0.04 1.90 1.85 3danA1 ARG 339 HB3 -0.10 0.01 0.15 -0.04 1.80 1.82 3danA1 ARG 339 HG2 -0.35 0.14 -0.25 -0.04 1.67 1.18 3danA1 ARG 339 HG3 -0.35 -0.07 0.03 -0.04 1.67 1.25 3danA1 ARG 339 HD2 -2.18 0.04 -0.01 -0.04 3.22 1.04 3danA1 ARG 339 HD3 -0.66 -0.13 -0.05 -0.04 3.22 2.34 3danA1 ILE 340 H -0.15 0.49 -0.03 -0.55 8.25 8.01 3danA1 ILE 340 HA -0.18 0.13 0.36 -0.75 4.18 3.74 3danA1 ILE 340 HB -0.37 -0.00 0.08 -0.04 1.89 1.55 3danA1 ILE 340 HG12 -0.29 -0.05 -0.06 -0.04 1.49 1.05 3danA1 ILE 340 HG13 -0.25 0.13 0.01 -0.04 1.21 1.06 3danA1 ILE 340 HG23 -0.78 -0.00 -0.09 -0.04 0.93 0.01 3danA1 ILE 340 HD13 -0.78 0.00 -0.31 -0.04 0.88 -0.24 3danA1 GLU 341 H 0.01 0.30 -0.57 -0.55 8.60 7.80 3danA1 GLU 341 HA 0.12 0.14 0.64 -0.75 4.29 4.44 3danA1 GLU 341 HB2 0.41 -0.02 -0.27 -0.04 2.09 2.17 3danA1 GLU 341 HB3 0.35 -0.01 0.03 -0.04 1.99 2.33 3danA1 GLU 341 HG2 0.21 -0.02 -0.13 -0.04 2.34 2.36 3danA1 GLU 341 HG3 0.21 0.05 -0.05 -0.04 2.34 2.51 3danA1 PRO 342 HA 0.19 0.09 0.42 -0.51 4.44 4.63 3danA1 PRO 342 HB2 0.10 -0.06 -0.16 -0.04 2.28 2.12 3danA1 PRO 342 HB3 0.20 -0.00 -0.04 -0.04 2.02 2.13 3danA1 PRO 342 HG2 0.03 -0.11 -0.25 -0.04 2.03 1.66 3danA1 PRO 342 HG3 0.09 0.15 0.00 -0.04 2.03 2.23 3danA1 PRO 342 HD2 0.05 -0.02 -0.01 -0.04 3.68 3.66 3danA1 PRO 342 HD3 0.04 0.34 -0.35 -0.04 3.65 3.64 3danA1 PRO 343 HA 0.12 0.07 0.42 -0.51 4.44 4.54 3danA1 PRO 343 HB2 0.17 -0.00 0.05 -0.04 2.28 2.46 3danA1 PRO 343 HB3 0.08 -0.03 0.13 -0.04 2.02 2.17 3danA1 PRO 343 HG2 -0.00 -0.06 0.07 -0.04 2.03 2.00 3danA1 PRO 343 HG3 0.06 0.07 0.07 -0.04 2.03 2.19 3danA1 PRO 343 HD2 0.29 0.04 0.21 -0.04 3.68 4.18 3danA1 PRO 343 HD3 0.13 0.20 0.25 -0.04 3.65 4.19 3danA1 VAL 344 H 0.23 0.13 -0.26 -0.55 8.24 7.79 3danA1 VAL 344 HA 0.15 0.18 0.82 -0.75 4.13 4.53 3danA1 VAL 344 HB 0.23 0.02 0.16 -0.04 2.12 2.49 3danA1 VAL 344 HG13 0.13 0.01 -0.05 -0.04 0.97 1.02 3danA1 VAL 344 HG23 0.20 -0.03 -0.11 -0.04 0.95 0.97 3danA1 PRO 345 HA 0.04 0.02 0.48 -0.51 4.44 4.47 3danA1 PRO 345 HB2 0.24 0.02 0.05 -0.04 2.28 2.55 3danA1 PRO 345 HB3 -0.19 -0.08 0.06 -0.04 2.02 1.78 3danA1 PRO 345 HG2 0.17 -0.03 0.03 -0.04 2.03 2.16 3danA1 PRO 345 HG3 0.09 0.20 -0.06 -0.04 2.03 2.22 3danA1 PRO 345 HD2 0.17 0.07 0.15 -0.04 3.68 4.03 3danA1 PRO 345 HD3 0.14 0.38 -0.30 -0.04 3.65 3.84 3danA1 PRO 346 HA 0.09 0.26 1.06 -0.51 4.44 5.34 3danA1 PRO 346 HB2 0.62 0.03 -0.09 -0.04 2.28 2.80 3danA1 PRO 346 HB3 0.60 -0.04 -0.00 -0.04 2.02 2.54 3danA1 PRO 346 HG2 0.27 0.07 0.08 -0.04 2.03 2.42 3danA1 PRO 346 HG3 0.32 0.03 0.02 -0.04 2.03 2.36 3danA1 PRO 346 HD2 0.19 0.06 -0.05 -0.04 3.68 3.83 3danA1 PRO 346 HD3 0.26 0.08 0.13 -0.04 3.65 4.08 3danA1 GLN 347 H -0.20 0.49 0.39 -0.55 8.47 8.61 3danA1 GLN 347 HA 0.16 0.21 0.93 -0.75 4.36 4.90 3danA1 GLN 347 HB2 -0.10 -0.06 0.11 -0.04 2.15 2.05 3danA1 GLN 347 HB3 -0.10 0.03 -0.05 -0.04 2.02 1.86 3danA1 GLN 347 HG2 0.20 -0.06 -0.06 -0.04 2.40 2.43 3danA1 GLN 347 HG3 0.15 0.08 0.00 -0.04 2.39 2.58 3danA1 GLN 347 HE21 0.20 0.40 -0.22 -0.04 6.97 7.31 3danA1 GLN 347 HE22 0.18 0.02 -0.20 -0.04 7.69 7.65 3danA1 TYR 348 H 0.27 0.26 0.19 -0.55 8.29 8.45 3danA1 TYR 348 HA 0.04 0.29 1.11 -0.75 4.56 5.25 3danA1 TYR 348 HB2 0.07 0.11 0.06 -0.04 3.06 3.26 3danA1 TYR 348 HB3 0.07 -0.01 -0.00 -0.04 2.98 2.99 3danA1 TYR 348 HD2 0.12 0.05 -0.21 -0.04 7.15 7.07 3danA1 TYR 348 HE2 0.05 0.04 -0.19 -0.04 6.85 6.70 3danA1 GLY 349 H 0.11 0.60 0.31 -0.55 8.43 8.90 3danA1 GLY 349 HA2 0.06 0.19 0.62 -0.51 4.01 4.37 3danA1 GLY 349 HA3 -0.00 0.01 0.23 -0.51 4.01 3.74 3danA1 LYS 350 H 0.04 0.61 0.27 -0.55 8.42 8.79 3danA1 LYS 350 HA 0.05 0.26 1.07 -0.75 4.32 4.94 3danA1 LYS 350 HB2 0.04 0.03 -0.04 -0.04 1.87 1.86 3danA1 LYS 350 HB3 0.03 -0.11 0.10 -0.04 1.79 1.77 3danA1 LYS 350 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.19 3danA1 LYS 350 HG3 0.02 0.12 -0.38 -0.04 1.46 1.18 3danA1 LYS 350 HD2 0.01 0.08 -0.02 -0.04 1.69 1.72 3danA1 LYS 350 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 3danA1 LYS 350 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3danA1 LYS 350 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 3danA1 ALA 351 H 0.04 0.66 0.22 -0.55 8.40 8.78 3danA1 ALA 351 HA 0.24 0.18 0.50 -0.75 4.34 4.52 3danA1 ALA 351 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3danA1 LYS 352 H 0.19 0.73 0.36 -0.55 8.42 9.14 3danA1 LYS 352 HA 0.05 0.09 0.73 -0.75 4.32 4.43 3danA1 LYS 352 HB2 0.06 0.11 -0.07 -0.04 1.87 1.93 3danA1 LYS 352 HB3 0.03 -0.07 0.06 -0.04 1.79 1.77 3danA1 LYS 352 HG2 0.03 -0.04 -0.10 -0.04 1.46 1.30 3danA1 LYS 352 HG3 0.03 0.02 -0.33 -0.04 1.46 1.14 3danA1 LYS 352 HD2 0.01 -0.07 -0.08 -0.04 1.69 1.51 3danA1 LYS 352 HD3 -0.00 -0.09 -0.18 -0.04 1.68 1.37 3danA1 LYS 352 HE2 -0.01 0.01 -0.67 -0.04 2.99 2.27 3danA1 LYS 352 HE3 -0.00 0.07 -0.27 -0.04 2.99 2.75 3danA1 SER 353 H 0.19 0.29 -0.01 -0.55 8.46 8.38 3danA1 SER 353 HA 0.04 0.05 0.49 -0.75 4.49 4.33 3danA1 SER 353 HB2 0.08 -0.08 0.16 -0.04 3.95 4.07 3danA1 SER 353 HB3 0.07 0.13 -0.15 -0.04 3.93 3.94 3danA1 ASN 354 H 0.03 0.12 0.18 -0.55 8.53 8.32 3danA1 ASN 354 HA -0.18 0.33 0.85 -0.75 4.76 5.00 3danA1 ASN 354 HB2 0.00 -0.02 0.16 -0.04 2.88 2.98 3danA1 ASN 354 HB3 -0.05 0.06 0.08 -0.04 2.79 2.84 3danA1 ASN 354 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 3danA1 ASN 354 HD22 -0.00 0.02 0.07 -0.04 7.74 7.78 3danA1 PHE 355 H -0.45 0.60 0.40 -0.55 8.34 8.33 3danA1 PHE 355 HA -0.00 0.06 0.56 -0.75 4.62 4.49 3danA1 PHE 355 HB2 -0.01 -0.01 0.13 -0.04 3.15 3.22 3danA1 PHE 355 HB3 -0.01 0.08 -0.14 -0.04 3.06 2.94 3danA1 PHE 355 HD2 -0.01 0.03 -0.43 -0.04 7.28 6.83 3danA1 PHE 355 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.22 3danA1 PHE 355 HZ -0.05 0.01 -0.15 -0.04 7.32 7.09 3danA1 THR 356 H 0.22 0.15 0.19 -0.55 8.28 8.30 3danA1 THR 356 HA 0.09 0.31 1.19 -0.75 4.39 5.22 3danA1 THR 356 HB 0.08 -0.05 0.10 -0.04 4.32 4.40 3danA1 THR 356 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 3danA1 ILE 357 H 0.14 0.64 0.41 -0.55 8.25 8.89 3danA1 ILE 357 HA 0.10 0.18 0.82 -0.75 4.18 4.53 3danA1 ILE 357 HB 0.09 0.03 0.05 -0.04 1.89 2.02 3danA1 ILE 357 HG12 0.14 0.03 -0.08 -0.04 1.49 1.54 3danA1 ILE 357 HG13 0.25 -0.07 -0.27 -0.04 1.21 1.08 3danA1 ILE 357 HG23 0.27 0.00 -0.23 -0.04 0.93 0.93 3danA1 ILE 357 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 3danA1 GLU 358 H 0.06 0.28 0.16 -0.55 8.60 8.55 3danA1 GLU 358 HA 0.07 0.18 1.11 -0.75 4.29 4.89 3danA1 GLU 358 HB2 -0.01 0.18 0.10 -0.04 2.09 2.31 3danA1 GLU 358 HB3 0.00 -0.08 -0.12 -0.04 1.99 1.76 3danA1 GLU 358 HG2 0.03 -0.08 0.02 -0.04 2.34 2.26 3danA1 GLU 358 HG3 0.02 0.07 -0.14 -0.04 2.34 2.25 3danA1 SER 359 H 0.09 0.52 0.25 -0.55 8.46 8.77 3danA1 SER 359 HA -0.02 0.04 0.70 -0.75 4.49 4.44 3danA1 SER 359 HB2 0.11 -0.14 0.23 -0.04 3.95 4.11 3danA1 SER 359 HB3 0.27 0.07 0.05 -0.04 3.93 4.28 3danA1 HIS 360 H 0.03 0.07 0.16 -0.55 8.41 8.13 3danA1 HIS 360 HA 0.05 0.24 0.55 -0.75 4.63 4.72 3danA1 HIS 360 HB2 0.06 -0.04 0.10 -0.04 3.26 3.34 3danA1 HIS 360 HB3 0.03 0.11 0.12 -0.04 3.20 3.41 3danA1 HIS 360 HD2 0.06 0.02 0.06 -0.04 6.97 7.07 3danA1 HIS 360 HE1 0.02 0.10 -0.07 -0.04 7.75 7.75 3danA1 ASP 361 H 0.10 -0.16 -0.20 -0.55 8.40 7.59 3danA1 ASP 361 HA 0.05 0.27 0.68 -0.75 4.63 4.87 3danA1 ASP 361 HB2 0.05 0.05 0.16 -0.04 2.71 2.92 3danA1 ASP 361 HB3 0.07 0.06 -0.11 -0.04 2.70 2.68 3danA1 ALA 362 H -0.01 -0.02 0.02 -0.55 8.40 7.84 3danA1 ALA 362 HA -0.17 0.24 0.57 -0.75 4.34 4.23 3danA1 ALA 362 HB3 -0.31 0.02 -0.05 -0.04 1.41 1.03 3danA1 THR 363 H -0.39 0.73 0.18 -0.55 8.28 8.24 3danA1 THR 363 HA -0.20 0.16 1.02 -0.75 4.39 4.61 3danA1 THR 363 HB -0.15 -0.03 -0.08 -0.04 4.32 4.01 3danA1 THR 363 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.00 3danA1 PHE 364 H 0.02 0.77 0.42 -0.55 8.34 9.00 3danA1 PHE 364 HA -0.01 0.27 1.02 -0.75 4.62 5.14 3danA1 PHE 364 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.00 3danA1 PHE 364 HB3 -0.03 0.03 -0.03 -0.04 3.06 2.99 3danA1 PHE 364 HD2 -0.01 0.06 -0.26 -0.04 7.28 7.03 3danA1 PHE 364 HE2 0.01 -0.02 -0.14 -0.04 7.38 7.19 3danA1 PHE 364 HZ 0.04 0.01 -0.05 -0.04 7.32 7.27 3danA1 GLU 365 H 0.12 0.21 0.19 -0.55 8.60 8.57 3danA1 GLU 365 HA 0.00 0.21 0.96 -0.75 4.29 4.71 3danA1 GLU 365 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.03 3danA1 GLU 365 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 3danA1 GLU 365 HG2 -0.06 0.02 -0.36 -0.04 2.34 1.90 3danA1 GLU 365 HG3 -0.03 0.02 -0.08 -0.04 2.34 2.21 3danA1 VAL 366 H -0.21 0.87 0.41 -0.55 8.24 8.76 3danA1 VAL 366 HA -0.16 0.12 0.86 -0.75 4.13 4.20 3danA1 VAL 366 HB -1.07 0.00 0.10 -0.04 2.12 1.10 3danA1 VAL 366 HG13 -0.32 0.02 -0.13 -0.04 0.97 0.49 3danA1 VAL 366 HG23 -0.09 0.00 -0.19 -0.04 0.95 0.64 3danA1 LYS 367 H -0.13 0.17 0.12 -0.55 8.42 8.02 3danA1 LYS 367 HA -0.13 0.07 0.81 -0.75 4.32 4.32 3danA1 LYS 367 HB2 -0.05 0.02 0.03 -0.04 1.87 1.83 3danA1 LYS 367 HB3 -0.05 0.03 0.02 -0.04 1.79 1.75 3danA1 LYS 367 HG2 -0.05 -0.01 -0.11 -0.04 1.46 1.25 3danA1 LYS 367 HG3 -0.05 0.02 -0.10 -0.04 1.46 1.28 3danA1 LYS 367 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 3danA1 LYS 367 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 3danA1 LYS 367 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 3danA1 LYS 367 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3danA1 LYS 368 H -0.06 0.02 -0.06 -0.55 8.42 7.76 3danA1 LYS 368 HA -0.03 0.10 0.08 -0.75 4.32 3.72 3danA1 LYS 368 HB2 -0.00 -0.15 -0.11 -0.04 1.87 1.56 3danA1 LYS 368 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 3danA1 LYS 368 HG2 0.00 0.03 -0.34 -0.04 1.46 1.11 3danA1 LYS 368 HG3 0.02 0.10 -0.37 -0.04 1.46 1.16 3danA1 LYS 368 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3danA1 LYS 368 HD3 0.00 -0.08 -0.05 -0.04 1.68 1.51 3danA1 LYS 368 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.87 3danA1 LYS 368 HE3 0.01 0.15 0.01 -0.04 2.99 3.12 3danA1 GLY 369 H -0.00 0.71 0.22 -0.55 8.43 8.81 3danA1 GLY 369 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 3danA1 GLY 369 HA3 -0.01 0.08 0.63 -0.51 4.01 4.21 3danA1 GLU 370 H -0.04 0.47 -0.18 -0.55 8.60 8.31 3danA1 GLU 370 HA -0.02 0.08 0.53 -0.75 4.29 4.13 3danA1 GLU 370 HB2 -0.07 0.02 0.10 -0.04 2.09 2.11 3danA1 GLU 370 HB3 -0.02 0.03 -0.06 -0.04 1.99 1.90 3danA1 GLU 370 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 3danA1 GLU 370 HG3 -0.04 0.09 -0.07 -0.04 2.34 2.29 3danA1 MET 371 H 0.01 0.19 0.20 -0.55 8.47 8.32 3danA1 MET 371 HA 0.05 0.11 0.80 -0.75 4.52 4.74 3danA1 MET 371 HB2 0.04 0.01 0.09 -0.04 2.15 2.24 3danA1 MET 371 HB3 0.05 0.16 0.27 -0.04 2.03 2.47 3danA1 MET 371 HG2 0.17 0.02 -0.14 -0.04 2.63 2.64 3danA1 MET 371 HG3 0.24 0.01 -0.36 -0.04 2.56 2.41 3danA1 MET 371 HE3 0.02 0.01 -0.14 -0.04 2.10 1.94 3danA1 LEU 372 H 0.05 0.87 0.48 -0.55 8.37 9.23 3danA1 LEU 372 HA -0.01 0.12 0.87 -0.75 4.35 4.58 3danA1 LEU 372 HB2 -0.03 0.07 0.11 -0.04 1.64 1.74 3danA1 LEU 372 HB3 -0.10 -0.01 -0.04 -0.04 1.64 1.44 3danA1 LEU 372 HG 0.01 0.01 -0.12 -0.04 1.64 1.51 3danA1 LEU 372 HD13 0.11 -0.02 -0.18 -0.04 0.93 0.81 3danA1 LEU 372 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.68 3danA1 PHE 373 H -0.04 0.67 0.36 -0.55 8.34 8.77 3danA1 PHE 373 HA -0.45 0.31 1.05 -0.75 4.62 4.77 3danA1 PHE 373 HB2 -0.34 0.03 -0.17 -0.04 3.15 2.62 3danA1 PHE 373 HB3 -0.17 -0.04 -0.08 -0.04 3.06 2.73 3danA1 PHE 373 HD2 -0.97 -0.02 -0.16 -0.04 7.28 6.09 3danA1 PHE 373 HE2 -0.37 -0.04 -0.13 -0.04 7.38 6.80 3danA1 PHE 373 HZ 0.09 -0.03 -0.14 -0.04 7.32 7.20 3danA1 GLY 374 H -0.84 0.82 0.38 -0.55 8.43 8.24 3danA1 GLY 374 HA2 -0.53 0.23 1.16 -0.51 4.01 4.36 3danA1 GLY 374 HA3 -0.70 -0.00 0.36 -0.51 4.01 3.16 3danA1 TYR 375 H -0.28 0.40 0.20 -0.55 8.29 8.06 3danA1 TYR 375 HA -0.36 0.22 0.81 -0.75 4.56 4.48 3danA1 TYR 375 HB2 -0.95 0.02 0.02 -0.04 3.06 2.10 3danA1 TYR 375 HB3 -0.61 -0.05 0.23 -0.04 2.98 2.50 3danA1 TYR 375 HD2 -0.57 0.00 -0.02 -0.04 7.15 6.52 3danA1 TYR 375 HE2 0.12 0.01 -0.04 -0.04 6.85 6.90 3danA1 GLN 376 H -0.04 0.76 0.19 -0.55 8.47 8.84 3danA1 GLN 376 HA -0.30 -0.09 0.26 -0.75 4.36 3.48 3danA1 GLN 376 HB2 0.15 0.16 0.13 -0.04 2.15 2.55 3danA1 GLN 376 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 3danA1 GLN 376 HG2 0.00 -0.05 -0.09 -0.04 2.40 2.22 3danA1 GLN 376 HG3 -0.15 -0.08 -0.04 -0.04 2.39 2.08 3danA1 GLN 376 HE21 0.28 0.04 -0.10 -0.04 6.97 7.16 3danA1 GLN 376 HE22 0.31 0.03 -0.07 -0.04 7.69 7.92 3danA1 PRO 377 HA -0.02 0.18 0.36 -0.51 4.44 4.45 3danA1 PRO 377 HB2 -0.08 -0.06 -0.01 -0.04 2.28 2.09 3danA1 PRO 377 HB3 0.05 0.10 0.06 -0.04 2.02 2.19 3danA1 PRO 377 HG2 -0.41 0.00 0.02 -0.04 2.03 1.60 3danA1 PRO 377 HG3 -0.11 0.14 0.03 -0.04 2.03 2.05 3danA1 PRO 377 HD2 -1.49 -0.00 -0.20 -0.04 3.68 1.94 3danA1 PRO 377 HD3 -0.35 0.15 0.15 -0.04 3.65 3.56 3danA1 PHE 378 H 0.14 0.30 -0.23 -0.55 8.34 8.00 3danA1 PHE 378 HA 0.06 0.08 0.55 -0.75 4.62 4.56 3danA1 PHE 378 HB2 0.13 0.12 0.22 -0.04 3.15 3.57 3danA1 PHE 378 HB3 0.12 0.05 0.07 -0.04 3.06 3.25 3danA1 PHE 378 HD2 0.20 -0.05 -0.11 -0.04 7.28 7.28 3danA1 PHE 378 HE2 0.32 -0.04 -0.06 -0.04 7.38 7.55 3danA1 PHE 378 HZ 0.25 0.08 0.08 -0.04 7.32 7.68 3danA1 ALA 379 H 0.06 0.27 -0.05 -0.55 8.40 8.13 3danA1 ALA 379 HA 0.13 -0.03 0.38 -0.75 4.34 4.06 3danA1 ALA 379 HB3 -0.05 -0.01 -0.15 -0.04 1.41 1.17 3danA1 THR 380 H -0.04 0.65 -0.13 -0.55 8.28 8.22 3danA1 THR 380 HA -0.09 0.07 0.65 -0.75 4.39 4.26 3danA1 THR 380 HB -0.13 -0.05 0.21 -0.04 4.32 4.31 3danA1 THR 380 HG23 -0.15 0.00 0.05 -0.04 1.22 1.09 3danA1 LYS 381 H 0.03 0.28 -0.80 -0.55 8.42 7.38 3danA1 LYS 381 HA -0.02 0.18 0.76 -0.75 4.32 4.49 3danA1 LYS 381 HB2 -0.03 0.09 0.12 -0.04 1.87 2.01 3danA1 LYS 381 HB3 -0.05 -0.20 0.12 -0.04 1.79 1.62 3danA1 LYS 381 HG2 -0.10 0.15 -0.02 -0.04 1.46 1.46 3danA1 LYS 381 HG3 -0.05 0.10 -0.20 -0.04 1.46 1.28 3danA1 LYS 381 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3danA1 LYS 381 HD3 -0.04 -0.19 -0.04 -0.04 1.68 1.37 3danA1 LYS 381 HE2 -0.04 0.00 0.07 -0.04 2.99 2.99 3danA1 LYS 381 HE3 0.01 0.18 0.09 -0.04 2.99 3.23 3danA1 ASP 382 H 0.07 0.29 -0.15 -0.55 8.40 8.06 3danA1 ASP 382 HA 0.04 0.12 0.58 -0.75 4.63 4.62 3danA1 ASP 382 HB2 0.08 0.23 0.31 -0.04 2.71 3.29 3danA1 ASP 382 HB3 -0.04 -0.03 0.24 -0.04 2.70 2.84 3danA1 PRO 383 HA -0.03 0.39 0.46 -0.51 4.44 4.75 3danA1 PRO 383 HB2 -0.05 -0.02 0.05 -0.04 2.28 2.22 3danA1 PRO 383 HB3 -0.03 0.03 0.17 -0.04 2.02 2.15 3danA1 PRO 383 HG2 -0.05 -0.04 0.07 -0.04 2.03 1.97 3danA1 PRO 383 HG3 -0.02 0.03 0.11 -0.04 2.03 2.10 3danA1 PRO 383 HD2 0.01 -0.00 0.32 -0.04 3.68 3.96 3danA1 PRO 383 HD3 -0.01 0.34 0.35 -0.04 3.65 4.28 3danA1 LYS 384 H -0.12 0.03 -0.42 -0.55 8.42 7.36 3danA1 LYS 384 HA -0.15 0.12 0.50 -0.75 4.32 4.03 3danA1 LYS 384 HB2 -0.33 -0.06 0.00 -0.04 1.87 1.44 3danA1 LYS 384 HB3 -0.27 0.05 0.08 -0.04 1.79 1.61 3danA1 LYS 384 HG2 -0.21 0.04 -0.03 -0.04 1.46 1.22 3danA1 LYS 384 HG3 -0.27 -0.06 -0.01 -0.04 1.46 1.08 3danA1 LYS 384 HD2 -1.57 -0.08 0.02 -0.04 1.69 0.02 3danA1 LYS 384 HD3 -0.42 0.08 0.02 -0.04 1.68 1.31 3danA1 LYS 384 HE2 -0.15 0.01 -0.01 -0.04 2.99 2.80 3danA1 LYS 384 HE3 -0.19 -0.05 -0.00 -0.04 2.99 2.71 3danA1 VAL 385 H -0.20 0.44 -0.33 -0.55 8.24 7.59 3danA1 VAL 385 HA -0.46 0.15 0.88 -0.75 4.13 3.95 3danA1 VAL 385 HB -0.56 0.11 0.13 -0.04 2.12 1.76 3danA1 VAL 385 HG13 -1.62 -0.00 -0.13 -0.04 0.97 -0.82 3danA1 VAL 385 HG23 -0.58 -0.04 -0.10 -0.04 0.95 0.20 3danA1 PHE 386 H -0.12 0.47 0.09 -0.55 8.34 8.22 3danA1 PHE 386 HA -0.16 0.11 0.89 -0.75 4.62 4.72 3danA1 PHE 386 HB2 -0.14 -0.01 -0.07 -0.04 3.15 2.89 3danA1 PHE 386 HB3 -0.16 0.10 -0.13 -0.04 3.06 2.83 3danA1 PHE 386 HD2 -0.19 -0.04 -0.11 -0.04 7.28 6.90 3danA1 PHE 386 HE2 -0.13 -0.01 -0.04 -0.04 7.38 7.16 3danA1 PHE 386 HZ 0.05 -0.02 -0.15 -0.04 7.32 7.15 3danA1 ASP 387 H 0.00 0.11 0.09 -0.55 8.40 8.05 3danA1 ASP 387 HA -0.03 0.09 0.55 -0.75 4.63 4.48 3danA1 ASP 387 HB2 -0.05 0.03 0.06 -0.04 2.71 2.71 3danA1 ASP 387 HB3 -0.05 -0.00 0.06 -0.04 2.70 2.67 3danA1 ARG 388 H -0.03 0.08 0.15 -0.55 8.46 8.10 3danA1 ARG 388 HA -0.03 -0.03 0.35 -0.75 4.34 3.87 3danA1 ARG 388 HB2 -0.06 0.16 -0.11 -0.04 1.90 1.85 3danA1 ARG 388 HB3 -0.05 -0.05 0.14 -0.04 1.80 1.80 3danA1 ARG 388 HG2 -0.03 0.00 0.04 -0.04 1.67 1.64 3danA1 ARG 388 HG3 -0.04 -0.06 -0.09 -0.04 1.67 1.44 3danA1 ARG 388 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 3danA1 ARG 388 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 3danA1 PRO 389 HA -0.11 0.15 0.29 -0.51 4.44 4.27 3danA1 PRO 389 HB2 -0.03 0.09 -0.01 -0.04 2.28 2.28 3danA1 PRO 389 HB3 0.04 0.03 -0.22 -0.04 2.02 1.84 3danA1 PRO 389 HG2 -0.04 -0.06 0.04 -0.04 2.03 1.93 3danA1 PRO 389 HG3 -0.02 0.04 0.02 -0.04 2.03 2.03 3danA1 PRO 389 HD2 -0.03 -0.08 0.16 -0.04 3.68 3.69 3danA1 PRO 389 HD3 -0.01 0.36 -0.02 -0.04 3.65 3.94 3danA1 GLU 390 H -0.05 -0.02 -0.30 -0.55 8.60 7.69 3danA1 GLU 390 HA -0.05 0.23 0.58 -0.75 4.29 4.29 3danA1 GLU 390 HB2 -0.01 -0.07 -0.02 -0.04 2.09 1.95 3danA1 GLU 390 HB3 0.01 -0.01 0.10 -0.04 1.99 2.06 3danA1 GLU 390 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.22 3danA1 GLU 390 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.23 3danA1 GLU 391 H -0.08 0.41 -0.37 -0.55 8.60 8.01 3danA1 GLU 391 HA -0.00 0.13 0.86 -0.75 4.29 4.52 3danA1 GLU 391 HB2 -0.06 0.15 0.04 -0.04 2.09 2.18 3danA1 GLU 391 HB3 -0.02 -0.00 -0.09 -0.04 1.99 1.84 3danA1 GLU 391 HG2 0.02 0.03 -0.08 -0.04 2.34 2.26 3danA1 GLU 391 HG3 -0.01 -0.11 -0.15 -0.04 2.34 2.02 3danA1 TYR 392 H 0.06 0.12 0.09 -0.55 8.29 8.02 3danA1 TYR 392 HA -0.35 0.17 0.59 -0.75 4.56 4.21 3danA1 TYR 392 HB2 -0.60 0.06 0.05 -0.04 3.06 2.52 3danA1 TYR 392 HB3 0.01 -0.03 0.17 -0.04 2.98 3.09 3danA1 TYR 392 HD2 -0.41 0.04 -0.12 -0.04 7.15 6.62 3danA1 TYR 392 HE2 -0.04 -0.03 -0.23 -0.04 6.85 6.51 3danA1 VAL 393 H -0.43 0.33 0.05 -0.55 8.24 7.64 3danA1 VAL 393 HA -0.16 0.17 0.80 -0.75 4.13 4.18 3danA1 VAL 393 HB -0.27 0.03 0.15 -0.04 2.12 1.98 3danA1 VAL 393 HG13 -0.14 -0.06 -0.13 -0.04 0.97 0.60 3danA1 VAL 393 HG23 -0.14 0.06 -0.18 -0.04 0.95 0.66 3danA1 PRO 394 HA -0.30 0.10 0.29 -0.51 4.44 4.02 3danA1 PRO 394 HB2 -0.03 -0.05 0.03 -0.04 2.28 2.19 3danA1 PRO 394 HB3 0.05 0.03 0.03 -0.04 2.02 2.08 3danA1 PRO 394 HG2 0.07 0.02 0.06 -0.04 2.03 2.15 3danA1 PRO 394 HG3 0.25 0.10 0.01 -0.04 2.03 2.35 3danA1 PRO 394 HD2 -0.06 0.03 0.16 -0.04 3.68 3.76 3danA1 PRO 394 HD3 -0.04 0.53 0.15 -0.04 3.65 4.25 3danA1 ASP 395 H -0.10 0.13 -0.26 -0.55 8.40 7.63 3danA1 ASP 395 HA -0.03 0.17 0.75 -0.75 4.63 4.77 3danA1 ASP 395 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.73 3danA1 ASP 395 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.61 3danA1 ARG 396 H -0.21 0.60 -0.40 -0.55 8.46 7.91 3danA1 ARG 396 HA -0.24 0.01 0.30 -0.75 4.34 3.66 3danA1 ARG 396 HB2 -0.37 0.09 0.14 -0.04 1.90 1.72 3danA1 ARG 396 HB3 -0.69 0.01 0.02 -0.04 1.80 1.10 3danA1 ARG 396 HG2 -0.69 -0.02 -0.07 -0.04 1.67 0.85 3danA1 ARG 396 HG3 -0.31 -0.04 0.06 -0.04 1.67 1.34 3danA1 ARG 396 HD2 -0.82 -0.00 -0.05 -0.04 3.22 2.30 3danA1 ARG 396 HD3 -0.35 0.00 -0.03 -0.04 3.22 2.79 3danA1 PHE 397 H 0.03 0.09 -0.38 -0.55 8.34 7.53 3danA1 PHE 397 HA 0.01 0.26 0.55 -0.75 4.62 4.69 3danA1 PHE 397 HB2 0.11 -0.04 -0.03 -0.04 3.15 3.15 3danA1 PHE 397 HB3 0.04 -0.02 -0.01 -0.04 3.06 3.04 3danA1 PHE 397 HD2 0.01 0.08 -0.12 -0.04 7.28 7.20 3danA1 PHE 397 HE2 0.02 0.05 -0.32 -0.04 7.38 7.08 3danA1 PHE 397 HZ -0.18 0.08 -0.14 -0.04 7.32 7.04 3danA1 VAL 398 H 0.02 0.45 -0.35 -0.55 8.24 7.81 3danA1 VAL 398 HA 0.07 0.11 0.57 -0.75 4.13 4.13 3danA1 VAL 398 HB -0.00 0.12 0.06 -0.04 2.12 2.26 3danA1 VAL 398 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 3danA1 VAL 398 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 3danA1 GLY 399 H 0.03 0.13 0.14 -0.55 8.43 8.19 3danA1 GLY 399 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 3danA1 GLY 399 HA3 0.01 0.02 0.43 -0.51 4.01 3.96 3danA1 ASP 400 H 0.00 0.15 0.20 -0.55 8.40 8.21 3danA1 ASP 400 HA 0.01 0.06 0.39 -0.75 4.63 4.33 3danA1 ASP 400 HB2 -0.01 0.05 0.08 -0.04 2.71 2.79 3danA1 ASP 400 HB3 -0.00 0.03 0.08 -0.04 2.70 2.77 3danA1 GLY 401 H 0.00 0.36 -0.39 -0.55 8.43 7.85 3danA1 GLY 401 HA2 -0.01 0.02 0.36 -0.51 4.01 3.86 3danA1 GLY 401 HA3 -0.03 0.32 0.25 -0.51 4.01 4.03 3danA1 GLU 402 H 0.06 0.51 -0.76 -0.55 8.60 7.86 3danA1 GLU 402 HA 0.17 0.07 0.36 -0.75 4.29 4.13 3danA1 GLU 402 HB2 0.07 0.11 0.07 -0.04 2.09 2.30 3danA1 GLU 402 HB3 0.04 -0.04 -0.03 -0.04 1.99 1.92 3danA1 GLU 402 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 3danA1 GLU 402 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 3danA1 ALA 403 H 0.05 0.56 -0.33 -0.55 8.40 8.13 3danA1 ALA 403 HA 0.02 0.01 0.40 -0.75 4.34 4.01 3danA1 ALA 403 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3danA1 LEU 404 H 0.14 0.58 -0.41 -0.55 8.37 8.14 3danA1 LEU 404 HA 0.18 0.08 0.52 -0.75 4.35 4.38 3danA1 LEU 404 HB2 0.30 0.21 0.05 -0.04 1.64 2.16 3danA1 LEU 404 HB3 0.32 -0.03 0.08 -0.04 1.64 1.96 3danA1 LEU 404 HG 0.03 -0.06 0.03 -0.04 1.64 1.61 3danA1 LEU 404 HD13 -0.05 0.02 0.04 -0.04 0.93 0.89 3danA1 LEU 404 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 3danA1 LEU 405 H 0.06 0.55 -0.41 -0.55 8.37 8.03 3danA1 LEU 405 HA -0.22 0.07 0.42 -0.75 4.35 3.87 3danA1 LEU 405 HB2 -0.13 0.12 0.05 -0.04 1.64 1.64 3danA1 LEU 405 HB3 -0.30 -0.10 0.03 -0.04 1.64 1.24 3danA1 LEU 405 HG -0.16 0.08 0.08 -0.04 1.64 1.60 3danA1 LEU 405 HD13 -0.31 -0.00 -0.00 -0.04 0.93 0.58 3danA1 LEU 405 HD23 -1.31 -0.01 -0.01 -0.04 0.89 -0.48 3danA1 LYS 406 H -0.09 0.33 -0.45 -0.55 8.42 7.66 3danA1 LYS 406 HA -0.09 -0.08 0.41 -0.75 4.32 3.81 3danA1 LYS 406 HB2 -0.16 0.01 0.10 -0.04 1.87 1.78 3danA1 LYS 406 HB3 -0.50 0.09 0.03 -0.04 1.79 1.38 3danA1 LYS 406 HG2 -0.41 0.04 -0.08 -0.04 1.46 0.97 3danA1 LYS 406 HG3 -0.11 -0.06 0.07 -0.04 1.46 1.32 3danA1 LYS 406 HD2 -0.11 -0.02 -0.01 -0.04 1.69 1.50 3danA1 LYS 406 HD3 -0.12 -0.02 0.01 -0.04 1.68 1.51 3danA1 LYS 406 HE2 -0.31 0.08 -0.01 -0.04 2.99 2.71 3danA1 LYS 406 HE3 -0.82 0.02 -0.07 -0.04 2.99 2.07 3danA1 TYR 407 H -0.06 0.48 -0.53 -0.55 8.29 7.62 3danA1 TYR 407 HA -0.68 0.17 0.77 -0.75 4.56 4.07 3danA1 TYR 407 HB2 -0.22 0.15 0.04 -0.04 3.06 2.99 3danA1 TYR 407 HB3 -0.59 -0.01 0.12 -0.04 2.98 2.46 3danA1 TYR 407 HD2 -0.15 0.04 -0.01 -0.04 7.15 6.99 3danA1 TYR 407 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 3danA1 VAL 408 H -0.15 0.36 -0.21 -0.55 8.24 7.70 3danA1 VAL 408 HA -0.11 0.16 0.72 -0.75 4.13 4.15 3danA1 VAL 408 HB -0.15 -0.01 0.26 -0.04 2.12 2.19 3danA1 VAL 408 HG13 0.16 -0.02 -0.08 -0.04 0.97 0.99 3danA1 VAL 408 HG23 -0.30 0.02 -0.03 -0.04 0.95 0.60 3danA1 TRP 409 H 0.09 0.27 0.04 -0.55 7.97 7.83 3danA1 TRP 409 HA -0.11 0.44 0.93 -0.75 4.62 5.12 3danA1 TRP 409 HB2 0.07 0.07 -0.05 -0.04 3.23 3.29 3danA1 TRP 409 HB3 0.34 -0.09 0.02 -0.04 3.23 3.47 3danA1 TRP 409 HD1 -0.05 0.11 -0.60 -0.04 7.22 6.64 3danA1 TRP 409 HE1 0.09 0.32 0.05 -0.04 10.20 10.62 3danA1 TRP 409 HE3 -0.54 -0.01 -0.15 -0.04 7.59 6.85 3danA1 TRP 409 HZ2 0.31 0.01 -0.02 -0.04 7.44 7.70 3danA1 TRP 409 HZ3 -0.26 -0.08 -0.16 -0.04 7.13 6.59 3danA1 TRP 409 HH2 0.19 0.09 0.07 -0.04 7.19 7.50 3danA1 TRP 410 H 0.35 0.14 -0.14 -0.55 7.97 7.78 3danA1 TRP 410 HA 0.16 0.14 0.32 -0.75 4.62 4.48 3danA1 TRP 410 HB2 0.12 0.00 0.10 -0.04 3.23 3.41 3danA1 TRP 410 HB3 0.09 0.14 0.09 -0.04 3.23 3.51 3danA1 TRP 410 HD1 0.07 0.02 -0.08 -0.04 7.22 7.18 3danA1 TRP 410 HE1 0.12 0.02 -0.06 -0.04 10.20 10.24 3danA1 TRP 410 HE3 0.13 0.04 -0.25 -0.04 7.59 7.47 3danA1 TRP 410 HZ2 0.12 0.08 0.00 -0.04 7.44 7.60 3danA1 TRP 410 HZ3 0.15 -0.02 -0.10 -0.04 7.13 7.11 3danA1 TRP 410 HH2 0.15 -0.08 -0.12 -0.04 7.19 7.10 3danA1 SER 411 H -1.06 0.13 -0.43 -0.55 8.46 6.55 3danA1 SER 411 HA -0.76 0.14 0.59 -0.75 4.49 3.71 3danA1 SER 411 HB2 -0.75 -0.10 0.11 -0.04 3.95 3.16 3danA1 SER 411 HB3 -2.55 -0.04 -0.02 -0.04 3.93 1.28 3danA1 ASN 412 H -0.05 0.55 -0.39 -0.55 8.53 8.09 3danA1 ASN 412 HA 0.22 0.07 0.23 -0.75 4.76 4.52 3danA1 ASN 412 HB2 0.11 0.01 -0.08 -0.04 2.88 2.87 3danA1 ASN 412 HB3 -0.00 0.11 0.37 -0.04 2.79 3.22 3danA1 ASN 412 HD21 0.11 -0.00 0.01 -0.04 7.03 7.11 3danA1 ASN 412 HD22 0.07 0.38 0.04 -0.04 7.74 8.18 3danA1 GLY 413 H -0.41 0.25 -0.07 -0.55 8.43 7.67 3danA1 GLY 413 HA2 -1.76 0.04 0.23 -0.51 4.01 2.01 3danA1 GLY 413 HA3 -0.55 0.07 0.26 -0.51 4.01 3.29 3danA1 PRO 414 HA 0.34 0.23 0.43 -0.51 4.44 4.92 3danA1 PRO 414 HB2 -0.04 -0.16 0.03 -0.04 2.28 2.07 3danA1 PRO 414 HB3 0.08 0.15 0.17 -0.04 2.02 2.38 3danA1 PRO 414 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 3danA1 PRO 414 HG3 0.07 0.13 0.05 -0.04 2.03 2.24 3danA1 PRO 414 HD2 -0.25 0.05 0.14 -0.04 3.68 3.59 3danA1 PRO 414 HD3 -0.69 0.12 0.13 -0.04 3.65 3.17 3danA1 GLU 415 H 0.01 0.44 0.29 -0.55 8.60 8.79 3danA1 GLU 415 HA -0.05 0.04 0.34 -0.75 4.29 3.87 3danA1 GLU 415 HB2 -0.06 0.08 0.23 -0.04 2.09 2.31 3danA1 GLU 415 HB3 -0.18 0.02 0.13 -0.04 1.99 1.92 3danA1 GLU 415 HG2 -0.42 -0.04 0.02 -0.04 2.34 1.86 3danA1 GLU 415 HG3 -0.05 -0.02 -0.05 -0.04 2.34 2.19 3danA1 THR 416 H -0.05 0.04 -0.46 -0.55 8.28 7.26 3danA1 THR 416 HA -0.03 0.10 0.42 -0.75 4.39 4.13 3danA1 THR 416 HB -0.03 -0.02 0.01 -0.04 4.32 4.23 3danA1 THR 416 HG23 -0.06 -0.01 -0.13 -0.04 1.22 0.98 3danA1 GLU 417 H -0.06 0.47 -0.41 -0.55 8.60 8.05 3danA1 GLU 417 HA -0.04 0.08 0.75 -0.75 4.29 4.33 3danA1 GLU 417 HB2 -0.11 0.13 -0.00 -0.04 2.09 2.07 3danA1 GLU 417 HB3 -0.07 0.01 -0.01 -0.04 1.99 1.88 3danA1 GLU 417 HG2 -0.04 -0.01 -0.06 -0.04 2.34 2.19 3danA1 GLU 417 HG3 -0.05 -0.09 -0.13 -0.04 2.34 2.03 3danA1 SER 418 H -0.03 0.08 0.11 -0.55 8.46 8.08 3danA1 SER 418 HA -0.01 0.23 0.84 -0.75 4.49 4.79 3danA1 SER 418 HB2 -0.03 -0.06 0.01 -0.04 3.95 3.83 3danA1 SER 418 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 3danA1 PRO 419 HA 0.06 0.00 0.43 -0.51 4.44 4.42 3danA1 PRO 419 HB2 0.30 -0.00 -0.13 -0.04 2.28 2.41 3danA1 PRO 419 HB3 0.10 0.22 -0.29 -0.04 2.02 2.01 3danA1 PRO 419 HG2 0.10 -0.03 0.10 -0.04 2.03 2.15 3danA1 PRO 419 HG3 0.17 -0.00 0.08 -0.04 2.03 2.23 3danA1 PRO 419 HD2 0.01 0.01 0.21 -0.04 3.68 3.88 3danA1 PRO 419 HD3 0.02 0.18 0.09 -0.04 3.65 3.90 3danA1 THR 420 H 0.14 0.22 0.21 -0.55 8.28 8.30 3danA1 THR 420 HA 0.25 0.20 0.75 -0.75 4.39 4.84 3danA1 THR 420 HB 0.09 -0.10 0.17 -0.04 4.32 4.44 3danA1 THR 420 HG23 0.03 0.10 -0.27 -0.04 1.22 1.04 3danA1 VAL 421 H 0.17 0.15 0.17 -0.55 8.24 8.18 3danA1 VAL 421 HA 0.08 0.18 0.51 -0.75 4.13 4.15 3danA1 VAL 421 HB 0.09 0.00 0.14 -0.04 2.12 2.31 3danA1 VAL 421 HG13 0.07 0.01 0.08 -0.04 0.97 1.08 3danA1 VAL 421 HG23 0.08 -0.00 0.01 -0.04 0.95 1.00 3danA1 GLU 422 H 0.10 -0.07 -0.24 -0.55 8.60 7.84 3danA1 GLU 422 HA 0.04 0.20 0.64 -0.75 4.29 4.42 3danA1 GLU 422 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 3danA1 GLU 422 HB3 0.01 0.02 0.05 -0.04 1.99 2.04 3danA1 GLU 422 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 3danA1 GLU 422 HG3 0.04 0.05 -0.07 -0.04 2.34 2.32 3danA1 ASN 423 H 0.09 0.10 -0.23 -0.55 8.53 7.95 3danA1 ASN 423 HA -0.01 0.27 1.04 -0.75 4.76 5.31 3danA1 ASN 423 HB2 -0.01 0.03 0.23 -0.04 2.88 3.09 3danA1 ASN 423 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 3danA1 ASN 423 HD21 0.01 0.29 0.11 -0.04 7.03 7.40 3danA1 ASN 423 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 3danA1 LYS 424 H 0.01 0.21 0.16 -0.55 8.42 8.24 3danA1 LYS 424 HA 0.11 0.21 0.88 -0.75 4.32 4.77 3danA1 LYS 424 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 3danA1 LYS 424 HB3 0.06 0.02 0.23 -0.04 1.79 2.06 3danA1 LYS 424 HG2 -0.08 -0.10 -0.22 -0.04 1.46 1.02 3danA1 LYS 424 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.43 3danA1 LYS 424 HD2 0.12 -0.00 0.06 -0.04 1.69 1.83 3danA1 LYS 424 HD3 -0.19 0.00 0.06 -0.04 1.68 1.51 3danA1 LYS 424 HE2 0.01 0.04 0.06 -0.04 2.99 3.06 3danA1 LYS 424 HE3 0.05 -0.07 0.09 -0.04 2.99 3.02 3danA1 GLN 425 H 0.02 -0.08 -0.15 -0.55 8.47 7.71 3danA1 GLN 425 HA -0.07 0.36 0.60 -0.75 4.36 4.50 3danA1 GLN 425 HB2 -0.12 0.02 -0.03 -0.04 2.15 1.98 3danA1 GLN 425 HB3 -0.03 -0.19 -0.06 -0.04 2.02 1.71 3danA1 GLN 425 HG2 -0.12 -0.00 -0.26 -0.04 2.40 1.98 3danA1 GLN 425 HG3 -0.24 0.15 -0.31 -0.04 2.39 1.95 3danA1 GLN 425 HE21 -0.17 0.32 -0.30 -0.04 6.97 6.78 3danA1 GLN 425 HE22 -0.30 -0.10 -0.40 -0.04 7.69 6.86 3danA1 CYS 426 H -0.10 0.72 0.25 -0.55 8.50 8.82 3danA1 CYS 426 HA 0.08 -0.00 0.36 -0.75 4.58 4.26 3danA1 CYS 426 HB2 -0.01 0.17 0.15 -0.04 2.97 3.24 3danA1 CYS 426 HB3 -0.20 -0.03 0.14 -0.04 2.97 2.84 3danA1 ALA 427 H 0.07 0.14 0.16 -0.55 8.40 8.23 3danA1 ALA 427 HA 0.23 0.15 0.41 -0.75 4.34 4.38 3danA1 ALA 427 HB3 -0.06 0.01 0.07 -0.04 1.41 1.38 3danA1 GLY 428 H 0.20 0.10 -0.27 -0.55 8.43 7.90 3danA1 GLY 428 HA2 0.24 0.19 0.73 -0.51 4.01 4.66 3danA1 GLY 428 HA3 0.27 0.03 0.28 -0.51 4.01 4.07 3danA1 LYS 429 H 0.21 0.52 -0.49 -0.55 8.42 8.11 3danA1 LYS 429 HA 0.58 0.02 0.25 -0.75 4.32 4.42 3danA1 LYS 429 HB2 0.02 0.24 0.07 -0.04 1.87 2.15 3danA1 LYS 429 HB3 0.13 -0.05 0.07 -0.04 1.79 1.90 3danA1 LYS 429 HG2 0.36 -0.09 -0.19 -0.04 1.46 1.49 3danA1 LYS 429 HG3 -0.21 -0.05 -0.03 -0.04 1.46 1.12 3danA1 LYS 429 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.62 3danA1 LYS 429 HD3 -0.06 0.06 -0.05 -0.04 1.68 1.60 3danA1 LYS 429 HE2 0.07 -0.14 -0.03 -0.04 2.99 2.86 3danA1 LYS 429 HE3 0.15 -0.14 -0.13 -0.04 2.99 2.82 3danA1 ASP 430 H 0.20 0.20 -0.12 -0.55 8.40 8.14 3danA1 ASP 430 HA 0.19 0.11 0.42 -0.75 4.63 4.59 3danA1 ASP 430 HB2 0.14 0.00 0.02 -0.04 2.71 2.83 3danA1 ASP 430 HB3 0.11 -0.01 0.00 -0.04 2.70 2.76 3danA1 PHE 431 H 0.37 0.14 -0.35 -0.55 8.34 7.95 3danA1 PHE 431 HA 0.11 0.03 0.41 -0.75 4.62 4.41 3danA1 PHE 431 HB2 0.16 -0.01 0.07 -0.04 3.15 3.33 3danA1 PHE 431 HB3 0.20 0.15 0.13 -0.04 3.06 3.50 3danA1 PHE 431 HD2 0.16 0.03 -0.10 -0.04 7.28 7.33 3danA1 PHE 431 HE2 0.08 0.01 -0.07 -0.04 7.38 7.36 3danA1 PHE 431 HZ -0.28 0.00 -0.06 -0.04 7.32 6.95 3danA1 VAL 432 H 0.38 0.62 -0.08 -0.55 8.24 8.61 3danA1 VAL 432 HA 0.04 0.00 0.35 -0.75 4.13 3.76 3danA1 VAL 432 HB -0.04 -0.02 0.01 -0.04 2.12 2.03 3danA1 VAL 432 HG13 0.44 0.08 -0.05 -0.04 0.97 1.40 3danA1 VAL 432 HG23 -0.51 0.04 -0.21 -0.04 0.95 0.22 3danA1 VAL 433 H 0.15 0.46 -0.20 -0.55 8.24 8.09 3danA1 VAL 433 HA -0.12 0.04 0.39 -0.75 4.13 3.69 3danA1 VAL 433 HB 0.11 0.08 0.12 -0.04 2.12 2.39 3danA1 VAL 433 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.71 3danA1 VAL 433 HG23 0.30 0.04 0.00 -0.04 0.95 1.25 3danA1 LEU 434 H -0.04 0.55 -0.21 -0.55 8.37 8.12 3danA1 LEU 434 HA -0.13 0.02 0.41 -0.75 4.35 3.89 3danA1 LEU 434 HB2 -0.05 0.02 0.09 -0.04 1.64 1.66 3danA1 LEU 434 HB3 -0.15 0.12 0.20 -0.04 1.64 1.76 3danA1 LEU 434 HG -0.23 -0.02 -0.32 -0.04 1.64 1.04 3danA1 LEU 434 HD13 -0.11 -0.03 -0.03 -0.04 0.93 0.73 3danA1 LEU 434 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 3danA1 ILE 435 H -0.32 0.69 -0.01 -0.55 8.25 8.07 3danA1 ILE 435 HA -0.63 -0.00 0.35 -0.75 4.18 3.15 3danA1 ILE 435 HB -0.16 -0.05 0.03 -0.04 1.89 1.67 3danA1 ILE 435 HG12 -0.21 0.16 0.14 -0.04 1.49 1.55 3danA1 ILE 435 HG13 0.08 0.06 -0.13 -0.04 1.21 1.18 3danA1 ILE 435 HG23 -0.56 0.04 0.01 -0.04 0.93 0.37 3danA1 ILE 435 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 3danA1 THR 436 H -0.14 0.59 -0.31 -0.55 8.28 7.87 3danA1 THR 436 HA -0.21 0.01 0.47 -0.75 4.39 3.91 3danA1 THR 436 HB -0.13 0.08 0.07 -0.04 4.32 4.30 3danA1 THR 436 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.06 3danA1 ARG 437 H -0.20 0.52 -0.19 -0.55 8.46 8.04 3danA1 ARG 437 HA -0.14 0.03 0.44 -0.75 4.34 3.92 3danA1 ARG 437 HB2 -0.18 0.16 0.17 -0.04 1.90 2.00 3danA1 ARG 437 HB3 -0.14 -0.10 -0.03 -0.04 1.80 1.50 3danA1 ARG 437 HG2 -0.18 -0.05 -0.04 -0.04 1.67 1.35 3danA1 ARG 437 HG3 -0.20 0.23 0.10 -0.04 1.67 1.77 3danA1 ARG 437 HD2 -0.13 -0.01 -0.09 -0.04 3.22 2.94 3danA1 ARG 437 HD3 -0.13 -0.05 -0.07 -0.04 3.22 2.93 3danA1 LEU 438 H -0.40 0.54 -0.20 -0.55 8.37 7.77 3danA1 LEU 438 HA -0.28 -0.02 0.37 -0.75 4.35 3.66 3danA1 LEU 438 HB2 -1.37 0.14 0.11 -0.04 1.64 0.47 3danA1 LEU 438 HB3 -1.19 -0.06 -0.04 -0.04 1.64 0.32 3danA1 LEU 438 HG -0.38 0.21 -0.05 -0.04 1.64 1.39 3danA1 LEU 438 HD13 -0.39 -0.02 -0.14 -0.04 0.93 0.33 3danA1 LEU 438 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.58 3danA1 PHE 439 H -0.39 0.47 -0.34 -0.55 8.34 7.52 3danA1 PHE 439 HA -0.02 -0.01 0.38 -0.75 4.62 4.21 3danA1 PHE 439 HB2 -1.02 0.05 0.13 -0.04 3.15 2.27 3danA1 PHE 439 HB3 -0.62 0.20 0.17 -0.04 3.06 2.76 3danA1 PHE 439 HD2 -0.37 0.02 -0.03 -0.04 7.28 6.86 3danA1 PHE 439 HE2 0.10 0.00 -0.04 -0.04 7.38 7.40 3danA1 PHE 439 HZ -0.40 -0.03 -0.09 -0.04 7.32 6.76 3danA1 VAL 440 H -0.11 0.48 -0.17 -0.55 8.24 7.89 3danA1 VAL 440 HA -0.22 0.02 0.36 -0.75 4.13 3.53 3danA1 VAL 440 HB -0.03 0.11 0.12 -0.04 2.12 2.29 3danA1 VAL 440 HG13 0.18 -0.02 -0.11 -0.04 0.97 0.97 3danA1 VAL 440 HG23 0.02 0.05 -0.00 -0.04 0.95 0.98 3danA1 ILE 441 H -0.08 0.61 -0.19 -0.55 8.25 8.04 3danA1 ILE 441 HA 0.04 0.00 0.35 -0.75 4.18 3.82 3danA1 ILE 441 HB -0.08 0.05 0.13 -0.04 1.89 1.95 3danA1 ILE 441 HG12 -0.02 -0.06 -0.03 -0.04 1.49 1.34 3danA1 ILE 441 HG13 -0.05 0.14 0.02 -0.04 1.21 1.28 3danA1 ILE 441 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.65 3danA1 ILE 441 HD13 -0.08 -0.03 -0.16 -0.04 0.88 0.56 3danA1 GLU 442 H 0.02 0.76 -0.11 -0.55 8.60 8.72 3danA1 GLU 442 HA 0.07 -0.01 0.38 -0.75 4.29 3.98 3danA1 GLU 442 HB2 0.31 0.13 0.10 -0.04 2.09 2.59 3danA1 GLU 442 HB3 0.43 -0.05 -0.05 -0.04 1.99 2.28 3danA1 GLU 442 HG2 0.20 0.10 0.01 -0.04 2.34 2.62 3danA1 GLU 442 HG3 0.36 -0.03 -0.10 -0.04 2.34 2.53 3danA1 LEU 443 H -0.19 0.47 -0.34 -0.55 8.37 7.76 3danA1 LEU 443 HA -0.79 -0.02 0.38 -0.75 4.35 3.17 3danA1 LEU 443 HB2 -0.71 0.10 0.10 -0.04 1.64 1.09 3danA1 LEU 443 HB3 -0.64 0.16 0.12 -0.04 1.64 1.24 3danA1 LEU 443 HG -1.00 -0.01 -0.20 -0.04 1.64 0.39 3danA1 LEU 443 HD13 -0.93 -0.02 -0.03 -0.04 0.93 -0.10 3danA1 LEU 443 HD23 -0.91 -0.01 -0.09 -0.04 0.89 -0.17 3danA1 PHE 444 H -0.08 0.50 -0.14 -0.55 8.34 8.07 3danA1 PHE 444 HA -0.06 0.29 0.71 -0.75 4.62 4.81 3danA1 PHE 444 HB2 -0.06 0.05 0.03 -0.04 3.15 3.13 3danA1 PHE 444 HB3 -0.03 -0.06 0.07 -0.04 3.06 3.00 3danA1 PHE 444 HD2 -0.03 0.19 -0.01 -0.04 7.28 7.39 3danA1 PHE 444 HE2 -0.07 -0.02 -0.10 -0.04 7.38 7.15 3danA1 PHE 444 HZ -0.19 -0.03 -0.11 -0.04 7.32 6.95 3danA1 ARG 445 H -0.05 0.32 -0.35 -0.55 8.46 7.82 3danA1 ARG 445 HA 0.00 0.05 0.57 -0.75 4.34 4.21 3danA1 ARG 445 HB2 -0.03 0.07 0.08 -0.04 1.90 1.98 3danA1 ARG 445 HB3 -0.02 -0.07 0.00 -0.04 1.80 1.68 3danA1 ARG 445 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.50 3danA1 ARG 445 HG3 0.02 0.39 -0.07 -0.04 1.67 1.97 3danA1 ARG 445 HD2 0.02 -0.09 -0.14 -0.04 3.22 2.97 3danA1 ARG 445 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 3danA1 ARG 446 H -0.26 0.26 -0.22 -0.55 8.46 7.70 3danA1 ARG 446 HA -0.27 0.09 0.75 -0.75 4.34 4.16 3danA1 ARG 446 HB2 -0.34 0.02 0.08 -0.04 1.90 1.62 3danA1 ARG 446 HB3 -1.07 0.10 0.10 -0.04 1.80 0.88 3danA1 ARG 446 HG2 -1.01 -0.05 -0.04 -0.04 1.67 0.52 3danA1 ARG 446 HG3 -0.34 -0.02 0.06 -0.04 1.67 1.33 3danA1 ARG 446 HD2 -0.09 0.01 0.00 -0.04 3.22 3.10 3danA1 ARG 446 HD3 -0.60 -0.01 -0.05 -0.04 3.22 2.52 3danA1 TYR 447 H -0.29 0.51 0.14 -0.55 8.29 8.10 3danA1 TYR 447 HA -0.07 0.09 1.11 -0.75 4.56 4.94 3danA1 TYR 447 HB2 -0.32 0.04 -0.04 -0.04 3.06 2.69 3danA1 TYR 447 HB3 -0.10 0.04 0.06 -0.04 2.98 2.93 3danA1 TYR 447 HD2 -0.40 0.07 -0.22 -0.04 7.15 6.56 3danA1 TYR 447 HE2 -0.56 -0.02 -0.08 -0.04 6.85 6.15 3danA1 ASP 448 H 0.16 0.64 0.18 -0.55 8.40 8.84 3danA1 ASP 448 HA 0.19 0.15 0.64 -0.75 4.63 4.86 3danA1 ASP 448 HB2 0.13 -0.01 -0.00 -0.04 2.71 2.79 3danA1 ASP 448 HB3 0.12 -0.08 -0.03 -0.04 2.70 2.67 3danA1 SER 449 H 0.18 0.29 0.19 -0.55 8.46 8.56 3danA1 SER 449 HA 0.16 0.14 0.43 -0.75 4.49 4.46 3danA1 SER 449 HB2 0.22 0.13 -0.23 -0.04 3.95 4.03 3danA1 SER 449 HB3 0.17 -0.07 -0.11 -0.04 3.93 3.88 3danA1 PHE 450 H -0.13 0.33 0.19 -0.55 8.34 8.18 3danA1 PHE 450 HA 0.00 0.07 0.51 -0.75 4.62 4.45 3danA1 PHE 450 HB2 -0.21 0.11 0.23 -0.04 3.15 3.25 3danA1 PHE 450 HB3 -0.34 0.06 -0.11 -0.04 3.06 2.62 3danA1 PHE 450 HD2 -0.31 -0.00 -0.33 -0.04 7.28 6.59 3danA1 PHE 450 HE2 -0.28 0.03 -0.14 -0.04 7.38 6.95 3danA1 PHE 450 HZ -0.11 0.03 -0.11 -0.04 7.32 7.09 3danA1 GLU 451 H 0.21 0.53 0.37 -0.55 8.60 9.17 3danA1 GLU 451 HA -0.01 0.23 0.95 -0.75 4.29 4.71 3danA1 GLU 451 HB2 0.14 -0.07 0.01 -0.04 2.09 2.13 3danA1 GLU 451 HB3 0.04 0.09 0.02 -0.04 1.99 2.10 3danA1 GLU 451 HG2 -0.02 0.10 0.02 -0.04 2.34 2.40 3danA1 GLU 451 HG3 0.03 -0.08 -0.26 -0.04 2.34 1.99 3danA1 ILE 452 H 0.03 0.28 0.22 -0.55 8.25 8.23 3danA1 ILE 452 HA 0.07 0.18 1.10 -0.75 4.18 4.78 3danA1 ILE 452 HB 0.04 0.01 0.05 -0.04 1.89 1.95 3danA1 ILE 452 HG12 0.04 -0.05 -0.05 -0.04 1.49 1.40 3danA1 ILE 452 HG13 0.00 0.01 -0.32 -0.04 1.21 0.86 3danA1 ILE 452 HG23 0.23 -0.02 -0.32 -0.04 0.93 0.78 3danA1 ILE 452 HD13 0.01 0.04 -0.09 -0.04 0.88 0.80 3danA1 GLU 453 H 0.03 0.58 0.39 -0.55 8.60 9.05 3danA1 GLU 453 HA -0.00 0.14 0.79 -0.75 4.29 4.46 3danA1 GLU 453 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 3danA1 GLU 453 HB3 0.02 0.03 -0.07 -0.04 1.99 1.93 3danA1 GLU 453 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 3danA1 GLU 453 HG3 0.02 -0.05 -0.17 -0.04 2.34 2.10 3danA1 LEU 454 H -0.02 0.18 0.17 -0.55 8.37 8.16 3danA1 LEU 454 HA -0.02 0.32 1.14 -0.75 4.35 5.03 3danA1 LEU 454 HB2 -0.05 -0.03 0.10 -0.04 1.64 1.63 3danA1 LEU 454 HB3 -0.05 0.08 0.04 -0.04 1.64 1.67 3danA1 LEU 454 HG -0.07 -0.09 -0.17 -0.04 1.64 1.27 3danA1 LEU 454 HD13 -0.16 0.02 -0.04 -0.04 0.93 0.71 3danA1 LEU 454 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.66 3danA1 GLY 455 H -0.00 0.60 0.36 -0.55 8.43 8.85 3danA1 GLY 455 HA2 0.01 0.18 0.91 -0.51 4.01 4.60 3danA1 GLY 455 HA3 0.01 -0.02 0.26 -0.51 4.01 3.76 3danA1 GLU 456 H 0.01 0.14 0.12 -0.55 8.60 8.33 3danA1 GLU 456 HA 0.02 0.16 0.69 -0.75 4.29 4.40 3danA1 GLU 456 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 3danA1 GLU 456 HB3 0.02 -0.04 0.21 -0.04 1.99 2.15 3danA1 GLU 456 HG2 0.03 0.03 -0.21 -0.04 2.34 2.14 3danA1 GLU 456 HG3 0.03 0.06 -0.02 -0.04 2.34 2.37 3danA1 SER 457 H 0.02 0.31 0.23 -0.55 8.46 8.48 3danA1 SER 457 HA 0.03 0.19 0.86 -0.75 4.49 4.82 3danA1 SER 457 HB2 0.03 -0.01 -0.17 -0.04 3.95 3.76 3danA1 SER 457 HB3 0.03 -0.11 -0.21 -0.04 3.93 3.59 3danA1 PRO 458 HA 0.05 0.12 0.58 -0.51 4.44 4.68 3danA1 PRO 458 HB2 0.04 0.21 0.04 -0.04 2.28 2.54 3danA1 PRO 458 HB3 0.04 -0.01 -0.07 -0.04 2.02 1.93 3danA1 PRO 458 HG2 0.03 -0.11 0.13 -0.04 2.03 2.04 3danA1 PRO 458 HG3 0.03 0.12 0.05 -0.04 2.03 2.19 3danA1 PRO 458 HD2 0.03 0.03 0.18 -0.04 3.68 3.87 3danA1 PRO 458 HD3 0.03 0.18 0.12 -0.04 3.65 3.94 3danA1 LEU 459 H 0.04 0.07 -0.08 -0.55 8.37 7.85 3danA1 LEU 459 HA 0.06 0.23 0.77 -0.75 4.35 4.65 3danA1 LEU 459 HB2 0.03 -0.08 0.14 -0.04 1.64 1.69 3danA1 LEU 459 HB3 0.03 0.05 0.13 -0.04 1.64 1.81 3danA1 LEU 459 HG 0.05 0.08 -0.04 -0.04 1.64 1.68 3danA1 LEU 459 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 3danA1 LEU 459 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 3danA1 GLY 460 H 0.06 0.40 -0.21 -0.55 8.43 8.13 3danA1 GLY 460 HA2 0.06 0.08 0.26 -0.51 4.01 3.90 3danA1 GLY 460 HA3 0.04 0.18 0.90 -0.51 4.01 4.62 3danA1 ALA 461 H 0.03 0.24 0.15 -0.55 8.40 8.27 3danA1 ALA 461 HA 0.00 0.20 0.95 -0.75 4.34 4.74 3danA1 ALA 461 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 3danA1 ALA 462 H 0.01 0.35 0.15 -0.55 8.40 8.36 3danA1 ALA 462 HA 0.05 0.06 0.69 -0.75 4.34 4.39 3danA1 ALA 462 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 3danA1 VAL 463 H 0.09 0.12 0.24 -0.55 8.24 8.15 3danA1 VAL 463 HA 0.01 0.32 1.09 -0.75 4.13 4.81 3danA1 VAL 463 HB 0.07 -0.11 0.15 -0.04 2.12 2.19 3danA1 VAL 463 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 3danA1 VAL 463 HG23 -0.04 0.09 -0.18 -0.04 0.95 0.77 3danA1 THR 464 H 0.03 0.67 0.35 -0.55 8.28 8.79 3danA1 THR 464 HA 0.08 0.09 1.04 -0.75 4.39 4.84 3danA1 THR 464 HB 0.03 0.03 0.05 -0.04 4.32 4.39 3danA1 THR 464 HG23 0.04 0.02 -0.32 -0.04 1.22 0.92 3danA1 LEU 465 H 0.06 0.65 0.27 -0.55 8.37 8.80 3danA1 LEU 465 HA 0.05 0.18 0.81 -0.75 4.35 4.64 3danA1 LEU 465 HB2 0.01 0.02 0.16 -0.04 1.64 1.78 3danA1 LEU 465 HB3 -0.04 -0.00 -0.00 -0.04 1.64 1.55 3danA1 LEU 465 HG 0.02 -0.07 -0.03 -0.04 1.64 1.52 3danA1 LEU 465 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 3danA1 LEU 465 HD23 -0.17 0.02 -0.04 -0.04 0.89 0.67 3danA1 THR 466 H 0.08 0.66 0.34 -0.55 8.28 8.82 3danA1 THR 466 HA 0.06 0.26 0.96 -0.75 4.39 4.92 3danA1 THR 466 HB 0.08 0.03 0.07 -0.04 4.32 4.46 3danA1 THR 466 HG23 0.04 0.01 -0.23 -0.04 1.22 1.00 3danA1 PHE 467 H 0.11 0.24 0.23 -0.55 8.34 8.37 3danA1 PHE 467 HA -0.02 0.13 0.38 -0.75 4.62 4.36 3danA1 PHE 467 HB2 -0.00 0.14 -0.28 -0.04 3.15 2.97 3danA1 PHE 467 HB3 -0.00 -0.12 -0.08 -0.04 3.06 2.82 3danA1 PHE 467 HD2 -0.00 0.05 -0.11 -0.04 7.28 7.18 3danA1 PHE 467 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 3danA1 PHE 467 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 3danA1 LEU 468 H -0.86 0.28 0.05 -0.55 8.37 7.29 3danA1 LEU 468 HA -0.21 0.20 0.93 -0.75 4.35 4.52 3danA1 LEU 468 HB2 -0.38 -0.01 0.09 -0.04 1.64 1.30 3danA1 LEU 468 HB3 -0.83 0.07 -0.05 -0.04 1.64 0.78 3danA1 LEU 468 HG -0.29 -0.10 -0.40 -0.04 1.64 0.81 3danA1 LEU 468 HD13 -0.35 0.01 -0.13 -0.04 0.93 0.42 3danA1 LEU 468 HD23 -0.79 0.03 0.03 -0.04 0.89 0.12 3danA1 LYS 469 H 0.08 0.58 0.15 -0.55 8.42 8.67 3danA1 LYS 469 HA 0.11 0.11 0.75 -0.75 4.32 4.53 3danA1 LYS 469 HB2 0.17 -0.15 0.19 -0.04 1.87 2.04 3danA1 LYS 469 HB3 0.16 0.10 0.00 -0.04 1.79 2.01 3danA1 LYS 469 HG2 0.49 0.04 -0.08 -0.04 1.46 1.87 3danA1 LYS 469 HG3 0.41 -0.05 -0.18 -0.04 1.46 1.60 3danA1 LYS 469 HD2 0.09 -0.00 -0.09 -0.04 1.69 1.65 3danA1 LYS 469 HD3 0.14 -0.04 -0.11 -0.04 1.68 1.62 3danA1 LYS 469 HE2 0.12 0.03 -0.06 -0.04 2.99 3.04 3danA1 LYS 469 HE3 0.13 0.02 -0.04 -0.04 2.99 3.05 3danA1 ARG 470 H 0.08 0.15 0.16 -0.55 8.46 8.30 3danA1 ARG 470 HA 0.17 0.17 0.54 -0.75 4.34 4.47 3danA1 ARG 470 HB2 0.04 -0.08 0.01 -0.04 1.90 1.83 3danA1 ARG 470 HB3 0.01 0.10 0.04 -0.04 1.80 1.91 3danA1 ARG 470 HG2 0.16 -0.01 0.00 -0.04 1.67 1.78 3danA1 ARG 470 HG3 0.05 -0.03 0.06 -0.04 1.67 1.72 3danA1 ARG 470 HD2 0.03 -0.10 0.02 -0.04 3.22 3.13 3danA1 ARG 470 HD3 0.02 0.14 0.02 -0.04 3.22 3.35 3danA1 ALA 471 H -0.05 0.71 0.33 -0.55 8.40 8.85 3danA1 ALA 471 HA 0.04 0.01 0.45 -0.75 4.34 4.08 3danA1 ALA 471 HB3 -0.02 0.01 -0.14 -0.04 1.41 1.21 3danA1 SER 472 H -0.03 0.23 0.02 -0.55 8.46 8.13 3danA1 SER 472 HA 0.00 0.10 0.70 -0.75 4.49 4.54 3danA1 SER 472 HB2 -0.02 0.02 0.00 -0.04 3.95 3.91 3danA1 SER 472 HB3 -0.01 -0.05 -0.02 -0.04 3.93 3.81 3danA1 ILE 473 H 0.01 0.12 0.01 -0.55 8.25 7.83 3danA1 ILE 473 HA 0.01 0.04 0.18 -0.75 4.18 3.65