NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.2966 8.3044 120.3268 53.5033 34.0654 174.9885 2 K 3.8389 8.1916 122.0432 56.2231 31.0335 173.1723 3 A 4.4290 7.2192 118.1992 50.2243 22.5386 175.3647 4 S 3.8607 7.6319 108.4151 59.2325 63.1346 174.5772 5 E 3.8607 7.8550 116.0931 59.4146 29.6883 179.0630 6 L 4.5294 7.8262 117.1130 55.8340 42.0861 177.5790 7 R 4.2084 7.6538 117.5186 57.2618 30.2685 176.3159 8 N 4.4663 7.8113 114.9032 55.6769 39.3071 174.6976 9 Y 4.3231 7.7459 115.0005 57.8325 38.8346 175.7819 10 T 4.3687 8.2547 112.3080 61.0116 71.6013 175.1674 11 D 4.4325 8.6752 120.8604 57.8766 40.8462 179.3549 12 E 4.0759 8.0733 118.1584 59.5273 29.8066 179.0721 13 E 4.0035 8.2128 118.6407 59.5844 29.4134 178.7821 14 L 3.9222 8.6558 119.5922 57.4829 41.6549 179.2933 15 K 3.8124 7.8697 116.8838 60.5320 32.3206 178.4204 16 N 4.5133 7.8465 115.5947 54.5704 38.9989 175.8440 17 L 4.2275 7.3908 119.4251 57.3754 42.4835 178.6486 18 L 4.0464 8.0702 119.3977 57.3209 41.6531 179.1032 19 E 3.9122 8.7393 118.1246 59.3411 29.3149 179.0175 20 E 3.8086 7.8739 119.5319 59.0371 29.8939 178.4026 21 K 3.8075 7.7116 118.1376 59.4268 31.9469 178.7391 22 K 3.8186 7.9602 118.9979 59.7668 32.3332 178.4735 23 R 4.0008 8.4456 116.1703 59.5447 29.4218 178.3898 24 Q 3.9384 8.5367 120.1445 58.2724 28.7614 179.1231 25 L 3.9110 7.9627 120.8193 58.7666 41.6926 179.1198 26 M 4.1928 8.1990 117.7512 57.4108 31.6073 177.6072 27 E 4.1828 7.8328 116.2643 56.5806 31.4378 177.8470 28 L 4.1995 8.4709 120.2421 57.8121 41.8107 179.3687 29 R 3.9759 8.1682 116.0269 59.3409 29.1440 178.5512 30 F 4.0453 7.9138 121.0866 61.2957 39.3936 177.0426 31 Q 4.1884 8.4624 117.4947 58.1312 28.5343 178.3159 32 L 3.9933 7.7806 121.1245 58.2324 42.1322 178.3489 33 A 3.9216 7.8421 119.3947 55.7624 18.2640 179.2097 34 M 4.0043 7.6971 115.8598 56.0291 32.7760 176.6272 35 G 3.7991 8.4451 106.2430 46.5975 0.0000 173.2714 36 Q 4.2498 8.5355 117.0457 57.0107 31.5673 176.5454 37 L 4.0036 7.9008 119.6825 55.5066 42.1297 176.6570 38 K 4.5456 8.4599 129.8584 55.6189 32.8170 176.0222 39 N 4.7780 7.9657 117.0728 50.8567 40.3856 174.2395 40 T 3.9108 8.4636 117.9438 64.6566 68.6571 175.9979 41 S 4.3056 8.5635 117.5869 60.2711 62.8524 176.2243 42 L 3.9730 7.7822 123.9337 58.1994 41.9327 178.6272 43 I 3.6750 7.8141 119.2734 64.3975 37.0430 177.8315 44 K 3.8317 8.0150 120.1255 59.8697 31.8758 178.7900 45 L 4.1055 7.7125 118.7922 57.6296 41.4049 179.7269 46 T 3.8984 8.2467 116.4215 66.5792 68.3936 176.5880 47 K 3.8639 8.5243 120.9729 59.5291 32.1293 179.3205 48 R 3.9069 7.9675 116.0620 59.7400 29.2767 178.7049 49 D 4.3883 7.8838 120.0496 56.5403 40.8196 178.7458 50 I 3.6476 8.5199 120.7202 64.4303 37.1786 178.3263 51 A 4.0107 8.2476 121.8955 55.0746 17.9634 179.4911 52 R 3.8435 7.8640 113.6079 59.7214 29.7051 178.6474 53 I 3.8140 8.4103 121.7832 63.6978 37.3111 178.6881 54 K 4.0332 8.7827 119.5608 60.2711 32.3541 179.2182 55 T 3.8807 8.0413 117.0696 66.3685 68.0820 176.2997 56 I 3.6607 7.4340 120.9441 64.4190 37.4247 177.6213 57 L 4.0571 7.9343 120.2546 58.2742 41.9156 178.4436 58 R 4.1467 7.8545 119.6803 59.0495 30.0112 178.2578 59 E 4.1018 8.7856 117.6321 58.8339 29.3801 179.2664 60 R 4.2316 8.1282 118.5441 58.3941 30.0999 178.4569 61 E 3.9415 7.9718 118.5429 59.5478 29.4103 179.0705 62 L 4.3230 7.9302 115.4636 54.2352 43.3828 176.4645 63 G 3.8572 7.4648 106.7770 46.5377 0.0000 173.9495 64 I 4.0140 8.4914 119.6836 63.3832 38.6690 177.6633 65 R 4.6376 7.4858 115.1282 54.0041 29.1266 174.8215 66 R 4.0431 8.0111 121.4629 57.5890 29.9053 175.6168 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 1 M 8.30 4.30 0.00 2.00 2.20 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.59 0.00 2 K 8.19 3.84 0.00 1.95 1.90 0.00 1.61 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.32 1.57 7.81 3 A 7.22 4.43 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 S 7.63 3.86 0.00 4.01 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 E 7.85 3.86 0.00 2.17 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.41 0.00 6 L 7.83 4.53 0.00 1.73 1.85 0.96 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 7 R 7.65 4.21 0.00 1.75 2.13 0.00 3.41 0.00 0.00 3.28 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.71 0.00 8 N 7.81 4.47 0.00 2.82 2.49 0.00 0.00 6.91 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 Y 7.75 4.32 0.00 3.02 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 T 8.25 4.37 4.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 11 D 8.68 4.43 0.00 2.72 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 E 8.07 4.08 0.00 2.07 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.46 0.00 13 E 8.21 4.00 0.00 2.35 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.59 0.00 14 L 8.66 3.92 0.00 1.83 1.69 1.04 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 15 K 7.87 3.81 0.00 2.02 2.08 0.00 1.30 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.67 1.54 7.81 16 N 7.85 4.51 0.00 2.85 2.82 0.00 0.00 7.24 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 L 7.39 4.23 0.00 1.69 1.34 0.42 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 18 L 8.07 4.05 0.00 1.63 1.67 1.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 19 E 8.74 3.91 0.00 2.15 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.49 0.00 20 E 7.87 3.81 0.00 2.21 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.42 0.00 21 K 7.71 3.81 0.00 1.89 1.83 0.00 1.74 0.00 0.00 1.54 0.00 0.00 2.89 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.62 1.57 7.81 22 K 7.96 3.82 0.00 1.79 2.09 0.00 1.81 0.00 0.00 1.74 0.00 0.00 3.08 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.62 7.81 23 R 8.45 4.00 0.00 1.98 2.14 0.00 2.90 0.00 0.00 3.44 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.65 0.00 24 Q 8.54 3.94 0.00 2.28 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.78 0.00 0.00 0.00 0.00 0.00 2.37 2.66 0.00 25 L 7.96 3.91 0.00 1.69 1.67 0.93 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 26 M 8.20 4.19 0.00 2.14 2.21 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.78 2.59 0.00 27 E 7.83 4.18 0.00 1.87 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.36 0.00 28 L 8.47 4.20 0.00 1.96 1.73 0.99 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.17 3.98 0.00 2.06 2.30 0.00 2.80 0.00 0.00 3.12 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.72 0.00 30 F 7.91 4.05 0.00 3.12 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 Q 8.46 4.19 0.00 2.38 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.66 0.00 0.00 0.00 0.00 0.00 2.65 2.64 0.00 32 L 7.78 3.99 0.00 1.69 1.84 0.91 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 33 A 7.84 3.92 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 M 7.70 4.00 0.00 1.91 2.18 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.91 0.00 35 G 8.45 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 Q 8.54 4.25 0.00 2.05 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.81 0.00 0.00 0.00 0.00 0.00 2.27 2.43 0.00 37 L 7.90 4.00 0.00 1.61 1.63 1.01 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 38 K 8.46 4.55 0.00 1.71 1.72 0.00 1.79 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.30 1.37 7.81 39 N 7.97 4.78 0.00 2.70 2.63 0.00 0.00 6.81 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 T 8.46 3.91 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 41 S 8.56 4.31 0.00 4.02 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 L 7.78 3.97 0.00 1.72 1.86 0.93 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 43 I 7.81 3.68 1.98 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.67 0.95 0.00 0.00 44 K 8.02 3.83 0.00 1.88 1.97 0.00 1.52 0.00 0.00 1.65 0.00 0.00 3.06 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.55 7.81 45 L 7.71 4.11 0.00 1.88 1.70 0.93 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 46 T 8.25 3.90 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 47 K 8.52 3.86 0.00 1.92 1.88 0.00 1.70 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.61 1.62 7.81 48 R 7.97 3.91 0.00 2.05 2.32 0.00 2.77 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.69 0.00 49 D 7.88 4.39 0.00 3.02 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 I 8.52 3.65 1.97 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.56 0.91 0.00 0.00 51 A 8.25 4.01 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 R 7.86 3.84 0.00 1.98 2.18 0.00 3.16 0.00 0.00 3.24 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.88 0.00 53 I 8.41 3.81 2.02 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.64 0.92 0.00 0.00 54 K 8.78 4.03 0.00 1.96 2.11 0.00 1.20 0.00 0.00 1.64 0.00 0.00 3.05 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.41 1.79 7.81 55 T 8.04 3.88 4.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 56 I 7.43 3.66 2.04 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.76 1.00 0.00 0.00 57 L 7.93 4.06 0.00 1.74 1.85 0.92 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 58 R 7.85 4.15 0.00 2.07 2.01 0.00 3.36 0.00 0.00 3.26 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.70 0.00 59 E 8.79 4.10 0.00 2.13 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.54 0.00 60 R 8.13 4.23 0.00 2.01 1.97 0.00 3.16 0.00 0.00 3.18 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.90 0.00 61 E 7.97 3.94 0.00 2.17 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.57 0.00 62 L 7.93 4.32 0.00 1.62 1.72 0.96 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 63 G 7.46 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 I 8.49 4.01 1.99 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.86 1.00 0.00 0.00 65 R 7.49 4.64 0.00 1.83 1.89 0.00 3.12 0.00 0.00 3.16 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.67 0.00 66 R 8.01 4.04 0.00 1.79 1.88 0.00 3.27 0.00 0.00 3.27 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.65 0.00