#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kmf s LEU 2 N 0.00 3.20 0.24 6.55 1.02 -1.26 -5.08 118.68 123.35 3kmf s LEU 2 Ca 0.00 -0.63 0.06 0.00 0.02 0.00 0.00 54.13 53.58 3kmf s LEU 2 Cb 0.00 -1.97 -0.05 0.00 0.02 0.00 0.00 46.19 44.19 3kmf s LEU 2 CO 0.00 -1.31 -0.07 -0.94 0.02 0.00 0.00 176.35 174.04 3kmf s SER 3 N -4.60 2.44 0.46 2.29 1.04 -1.26 -5.04 113.70 109.03 3kmf s SER 3 Ca 0.61 -1.14 0.15 0.00 0.48 0.00 0.00 55.95 56.05 3kmf s SER 3 Cb -0.07 -0.11 1.10 0.00 0.10 0.00 0.00 66.02 67.05 3kmf s SER 3 CO 0.39 -0.33 2.03 -0.65 0.98 0.00 0.00 173.24 175.66 3kmf h PRO 4 N 2.43 0.28 0.00 4.02 0.11 -2.01 -2.62 132.00 134.22 3kmf h PRO 4 Ca -0.39 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 65.71 3kmf h PRO 4 Cb 1.22 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.27 3kmf h PRO 4 CO 0.65 0.19 -0.00 0.00 -0.21 0.00 0.00 178.00 178.62 3kmf h ALA 5 N 1.77 -0.00 -1.00 -0.75 0.00 -2.00 -2.90 119.26 114.39 3kmf h ALA 5 Ca 0.19 -0.30 0.22 0.00 0.00 0.00 0.00 54.91 55.02 3kmf h ALA 5 Cb 0.39 0.00 -0.10 0.00 0.00 0.00 0.00 17.79 18.08 3kmf h ALA 5 CO -0.04 -0.20 0.63 -0.44 0.00 0.00 0.00 179.25 179.20 3kmf h ASP 6 N -0.61 0.58 -0.08 0.00 5.19 -1.88 -0.24 116.42 119.39 3kmf h ASP 6 Ca -0.00 0.09 -0.01 0.00 -0.62 0.00 0.00 57.03 56.49 3kmf h ASP 6 Cb 0.60 -0.01 -0.00 0.00 0.18 0.00 0.00 39.33 40.10 3kmf h ASP 6 CO 0.00 0.17 0.02 0.11 -3.12 0.00 0.00 179.24 176.42 3kmf h LYS 7 N 0.55 0.13 -0.95 3.56 1.57 -1.48 0.53 116.57 120.47 3kmf h LYS 7 Ca 0.57 -0.03 0.06 0.00 -1.87 0.00 0.00 60.65 59.38 3kmf h LYS 7 Cb 1.20 -0.02 -0.06 0.00 0.08 0.00 0.00 32.23 33.43 3kmf h LYS 7 CO -0.32 0.32 0.62 1.15 -0.57 0.00 0.00 179.45 180.65 3kmf h THR 8 N -0.08 1.10 -0.07 -0.16 2.02 -0.89 0.34 112.91 115.16 3kmf h THR 8 Ca 0.03 -0.38 -0.18 0.00 0.77 0.00 0.00 66.41 66.65 3kmf h THR 8 Cb 0.25 -0.12 -0.01 0.00 -1.74 0.00 0.00 68.15 66.53 3kmf h THR 8 CO 0.00 0.20 -0.71 0.78 0.37 0.00 0.00 175.52 176.16 3kmf h ASN 9 N 1.12 0.40 0.03 4.18 2.35 -0.95 -1.84 115.58 120.88 3kmf h ASN 9 Ca 0.40 -0.26 -0.00 0.00 -0.55 0.00 0.00 56.30 55.89 3kmf h ASN 9 Cb 0.15 -0.12 0.00 0.00 0.05 0.00 0.00 38.32 38.40 3kmf h ASN 9 CO -0.15 0.99 -0.01 0.58 -1.65 0.00 0.00 177.43 177.18 3kmf h VAL 10 N 0.23 1.29 0.00 2.81 2.07 0.04 0.25 116.25 122.94 3kmf h VAL 10 Ca -0.03 -1.04 0.00 0.00 0.82 0.00 0.00 66.70 66.46 3kmf h VAL 10 Cb 1.28 1.98 0.00 0.00 -1.52 0.00 0.00 31.29 33.03 3kmf h VAL 10 CO 0.12 0.26 0.01 0.11 0.02 0.00 0.00 177.57 178.09 3kmf h LYS 11 N -0.49 0.00 0.00 1.57 1.79 -0.37 -0.95 116.57 118.12 3kmf h LYS 11 Ca -0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 3kmf h LYS 11 Cb 0.46 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.11 3kmf h LYS 11 CO 0.01 0.00 -0.21 0.00 -1.08 0.00 0.00 179.45 178.17 3kmf h ALA 12 N 1.97 0.00 -0.88 3.86 0.00 -0.67 -2.52 119.26 121.03 3kmf h ALA 12 Ca 0.00 -0.28 0.19 0.00 0.00 0.00 0.00 54.91 54.82 3kmf h ALA 12 Cb 0.03 0.21 -0.11 0.00 0.00 0.00 0.00 17.79 17.91 3kmf h ALA 12 CO 0.00 0.21 0.42 0.00 0.00 0.00 0.00 179.25 179.88 3kmf h ALA 13 N -1.40 1.37 -0.04 0.00 0.00 -0.82 -2.01 119.26 116.36 3kmf h ALA 13 Ca 0.00 0.12 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 3kmf h ALA 13 Cb 0.21 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.06 3kmf h ALA 13 CO 0.00 -0.21 -0.07 2.35 0.00 0.00 0.00 179.25 181.31 3kmf h TRP 14 N 0.52 0.15 -0.67 0.00 2.91 -1.35 -3.13 115.95 114.37 3kmf h TRP 14 Ca 0.52 -0.05 0.20 0.00 1.13 0.00 0.00 58.89 60.68 3kmf h TRP 14 Cb 0.87 -0.03 -0.03 0.00 -0.51 0.00 0.00 29.16 29.46 3kmf h TRP 14 CO -0.11 0.65 0.80 0.78 -1.03 0.00 0.00 178.44 179.53 3kmf h GLY 15 N -0.40 0.00 1.28 2.65 0.00 -0.90 1.05 103.07 106.75 3kmf h GLY 15 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.33 3kmf h GLY 15 CO 0.02 0.00 -0.73 1.70 0.00 0.00 0.00 176.54 177.53 3kmf h LYS 16 N 0.00 0.00 -0.39 4.80 1.63 -1.44 -3.33 116.57 117.85 3kmf h LYS 16 Ca 0.32 0.00 -0.02 0.00 -0.85 0.00 0.00 60.65 60.10 3kmf h LYS 16 Cb 1.92 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 33.53 3kmf h LYS 16 CO -0.00 0.01 0.16 0.28 -3.45 0.00 0.00 179.45 176.44 3kmf h VAL 17 N 0.00 1.19 0.00 2.00 2.07 0.12 -3.46 116.25 118.17 3kmf h VAL 17 Ca -0.00 -0.58 0.00 0.00 0.82 0.00 0.00 66.70 66.94 3kmf h VAL 17 Cb 1.01 0.84 0.00 0.00 -1.52 0.00 0.00 31.29 31.62 3kmf h VAL 17 CO 0.00 0.21 0.00 0.61 0.02 0.00 0.00 177.57 178.41 3kmf n GLY 18 N -0.79 1.76 1.87 2.17 0.00 -1.18 -1.43 105.19 107.60 3kmf n GLY 18 Ca -0.00 0.45 -0.07 0.00 0.00 0.00 0.00 46.02 46.39 3kmf n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kmf n ALA 19 N 9.59 4.59 -0.06 4.61 0.00 -1.26 -4.05 120.51 133.93 3kmf n ALA 19 Ca 0.00 -2.50 0.03 0.00 0.00 0.00 0.00 53.44 50.97 3kmf n ALA 19 Cb 0.00 -1.19 0.08 0.00 0.00 0.00 0.00 19.45 18.34 3kmf n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3kmf n HIS 20 N -0.42 0.22 0.25 0.00 -0.00 -0.51 -4.73 115.22 110.02 3kmf n HIS 20 Ca 0.42 -0.45 -0.10 0.00 -0.00 0.00 0.00 57.72 57.59 3kmf n HIS 20 Cb 1.36 -0.03 -0.05 0.00 -0.00 0.00 0.00 29.99 31.27 3kmf n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3kmf h ALA 21 N 1.10 -1.14 -0.29 -1.41 0.00 -1.71 0.38 119.26 116.18 3kmf h ALA 21 Ca 0.00 -0.14 0.08 0.00 0.00 0.00 0.00 54.91 54.86 3kmf h ALA 21 Cb 0.58 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 3kmf h ALA 21 CO 0.00 -1.09 0.30 0.78 0.00 0.00 0.00 179.25 179.24 3kmf h GLY 22 N -0.65 0.00 1.17 0.00 0.00 -1.85 0.13 103.07 101.87 3kmf h GLY 22 Ca -0.06 0.00 -0.30 0.00 0.00 0.00 0.00 47.33 46.96 3kmf h GLY 22 CO 0.11 0.00 -1.58 -2.09 0.00 0.00 0.00 176.54 172.98 3kmf h GLU 23 N 0.00 0.19 -0.11 4.80 4.81 -1.82 -3.06 114.58 119.38 3kmf h GLU 23 Ca 0.14 -0.32 -0.14 0.00 -0.13 0.00 0.00 59.36 58.90 3kmf h GLU 23 Cb 0.74 0.12 -0.01 0.00 0.63 0.00 0.00 28.75 30.23 3kmf h GLU 23 CO -0.00 1.00 -0.55 1.88 -0.73 0.00 0.00 179.01 180.62 3kmf h TYR 24 N 0.05 0.42 0.00 0.92 0.99 0.96 -2.53 116.97 117.78 3kmf h TYR 24 Ca -0.25 -0.15 -0.09 0.00 2.00 0.00 0.00 58.73 60.24 3kmf h TYR 24 Cb 2.00 -0.08 -0.01 0.00 1.00 0.00 0.00 36.73 39.64 3kmf h TYR 24 CO 0.05 0.81 -0.42 0.78 -0.00 0.00 0.00 178.16 179.37 3kmf h GLY 25 N 1.31 0.00 1.10 3.88 0.00 -0.90 -2.12 103.07 106.33 3kmf h GLY 25 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 47.18 3kmf h GLY 25 CO 0.09 0.00 -0.38 0.00 0.00 0.00 0.00 176.54 176.25 3kmf h ALA 26 N 1.58 0.53 -0.32 3.60 0.00 -1.37 -2.82 119.26 120.46 3kmf h ALA 26 Ca -0.00 -0.45 -0.07 0.00 0.00 0.00 0.00 54.91 54.39 3kmf h ALA 26 Cb 0.78 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 3kmf h ALA 26 CO 0.05 0.63 -0.07 1.49 0.00 0.00 0.00 179.25 181.35 3kmf h GLU 27 N 0.70 0.62 -0.54 0.00 4.81 -1.18 -2.66 114.58 116.32 3kmf h GLU 27 Ca 0.05 -0.23 0.12 0.00 -0.13 0.00 0.00 59.36 59.17 3kmf h GLU 27 Cb 0.97 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 30.28 3kmf h GLU 27 CO 0.09 0.80 0.37 0.00 -0.73 0.00 0.00 179.01 179.54 3kmf h ALA 28 N 0.81 2.24 -0.03 2.92 0.00 -1.39 -1.68 119.26 122.13 3kmf h ALA 28 Ca 0.08 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 3kmf h ALA 28 Cb 0.56 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3kmf h ALA 28 CO 0.03 -0.38 -0.12 -0.07 0.00 0.00 0.00 179.25 178.72 3kmf h LEU 29 N 0.20 0.16 -0.57 0.00 3.38 -1.21 -2.54 115.31 114.72 3kmf h LEU 29 Ca 0.26 -0.64 0.08 0.00 0.09 0.00 0.00 57.88 57.67 3kmf h LEU 29 Cb 0.74 -0.05 -0.06 0.00 0.09 0.00 0.00 40.66 41.39 3kmf h LEU 29 CO -0.04 0.77 0.23 -0.08 0.09 0.00 0.00 178.44 179.40 3kmf h GLU 30 N -0.45 0.41 -0.22 1.13 4.81 -1.15 -0.78 114.58 118.34 3kmf h GLU 30 Ca -0.01 -0.02 0.03 0.00 -0.13 0.00 0.00 59.36 59.23 3kmf h GLU 30 Cb 0.76 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 30.01 3kmf h GLU 30 CO 0.02 0.27 0.01 0.00 -0.73 0.00 0.00 179.01 178.59 3kmf h ARG 31 N 0.43 0.08 -0.88 1.92 3.08 -1.37 -1.77 114.38 115.87 3kmf h ARG 31 Ca 0.28 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.33 3kmf h ARG 31 Cb 0.30 -0.02 -0.04 0.00 0.08 0.00 0.00 29.97 30.29 3kmf h ARG 31 CO -0.26 0.05 0.56 1.98 -1.07 0.00 0.00 179.97 181.23 3kmf h MET 32 N 0.08 1.18 0.00 0.04 4.05 -0.94 0.66 114.93 120.00 3kmf h MET 32 Ca 0.10 -0.09 -0.01 0.00 -0.28 0.00 0.00 59.70 59.42 3kmf h MET 32 Cb 0.12 -0.26 -0.00 0.00 -0.80 0.00 0.00 31.60 30.66 3kmf h MET 32 CO -0.16 0.80 -0.07 0.74 0.23 0.00 0.00 176.91 178.45 3kmf h PHE 33 N 1.20 0.00 0.00 1.39 0.04 -0.67 -1.96 116.94 116.95 3kmf h PHE 33 Ca 0.32 0.00 -0.30 0.00 2.80 0.00 0.00 57.97 60.79 3kmf h PHE 33 Cb -0.09 0.00 -0.04 0.00 2.20 0.00 0.00 35.95 38.01 3kmf h PHE 33 CO -0.00 0.07 -1.61 1.28 -0.60 0.00 0.00 178.31 177.44 3kmf n LEU 34 N -3.25 1.92 0.00 1.54 4.77 -0.71 -4.05 117.00 117.22 3kmf n LEU 34 Ca -0.00 0.39 0.13 0.00 -0.03 0.00 0.00 56.01 56.49 3kmf n LEU 34 Cb 0.29 -0.94 0.57 0.00 -2.33 0.00 0.00 43.42 41.02 3kmf n LEU 34 CO 0.28 0.37 0.92 -1.20 -1.33 0.00 0.00 177.39 176.44 3kmf n SER 35 N -4.35 0.00 -3.28 -1.43 7.64 0.16 -4.41 113.62 107.95 3kmf n SER 35 Ca -0.38 0.46 -0.13 0.00 1.01 0.00 0.00 58.87 59.83 3kmf n SER 35 Cb 0.75 -0.49 -0.06 0.00 -1.01 0.00 0.00 64.21 63.40 3kmf n SER 35 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 3kmf s PHE 36 N -2.97 -0.55 -0.48 1.43 0.40 -0.74 -5.02 117.98 110.06 3kmf s PHE 36 Ca 0.14 -0.75 0.23 0.00 -0.60 0.00 0.00 56.93 55.94 3kmf s PHE 36 Cb 0.17 -0.26 0.98 0.00 0.51 0.00 0.00 43.02 44.43 3kmf s PHE 36 CO 0.48 -1.02 1.70 -2.30 0.70 0.00 0.00 175.22 174.77 3kmf n PRO 37 N 4.01 0.19 0.31 0.24 -0.02 -1.26 -2.91 135.00 135.55 3kmf n PRO 37 Ca 0.14 0.43 0.20 0.00 -2.02 0.00 0.00 63.50 62.25 3kmf n PRO 37 Cb 0.48 -1.87 0.94 0.00 -0.02 0.00 0.00 33.50 33.04 3kmf n PRO 37 CO 0.00 0.00 0.00 1.79 1.98 0.00 0.00 175.50 179.27 3kmf h THR 38 N 0.00 0.00 0.00 3.45 1.35 -1.91 -2.75 112.91 113.06 3kmf h THR 38 Ca 0.00 -0.27 -0.04 0.00 -0.55 0.00 0.00 66.41 65.55 3kmf h THR 38 Cb 0.33 1.26 -0.01 0.00 -1.73 0.00 0.00 68.15 68.01 3kmf h THR 38 CO 0.00 0.00 -0.19 0.71 -0.25 0.00 0.00 175.52 175.79 3kmf h THR 39 N 0.00 0.38 0.00 6.82 1.35 -1.85 -3.21 112.91 116.40 3kmf h THR 39 Ca 0.00 -1.25 0.00 0.00 -0.55 0.00 0.00 66.41 64.61 3kmf h THR 39 Cb 0.27 1.95 0.00 0.00 -1.73 0.00 0.00 68.15 68.63 3kmf h THR 39 CO 0.00 0.19 0.00 0.29 -0.25 0.00 0.00 175.52 175.75 3kmf n LYS 40 N -3.22 0.56 0.00 4.72 5.02 -1.04 -2.34 118.16 121.86 3kmf n LYS 40 Ca 0.02 0.00 0.13 0.00 -2.02 0.00 0.00 58.31 56.44 3kmf n LYS 40 Cb 0.51 -1.13 0.42 0.00 -0.02 0.00 0.00 35.03 34.81 3kmf n LYS 40 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 3kmf n THR 41 N -0.63 0.00 0.84 -0.18 -2.24 -1.22 -3.43 114.28 107.43 3kmf n THR 41 Ca 0.03 -0.03 0.10 0.00 -2.27 0.00 0.00 64.05 61.88 3kmf n THR 41 Cb 0.02 0.05 0.05 0.00 -2.10 0.00 0.00 70.33 68.35 3kmf n THR 41 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 3kmf n TYR 42 N -1.23 0.00 -2.66 4.78 4.01 -0.99 -4.54 117.16 116.52 3kmf n TYR 42 Ca 0.09 0.00 -0.17 0.00 -0.16 0.00 0.00 57.90 57.66 3kmf n TYR 42 Cb 0.32 0.00 0.01 0.00 -0.31 0.00 0.00 39.34 39.37 3kmf n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 3kmf n PHE 43 N 0.72 1.99 1.31 -0.72 3.01 -1.22 -4.85 117.46 117.69 3kmf n PHE 43 Ca 0.10 -3.06 0.12 0.00 1.01 0.00 0.00 57.45 55.62 3kmf n PHE 43 Cb 0.47 -0.29 0.66 0.00 -0.01 0.00 0.00 39.48 40.31 3kmf n PHE 43 CO 0.00 0.00 0.00 -0.35 1.01 0.00 0.00 176.76 177.42 3kmf n PRO 44 N -0.18 0.52 0.00 -1.08 -0.04 -1.26 -2.65 135.00 130.31 3kmf n PRO 44 Ca 0.22 0.04 0.09 0.00 -0.04 0.00 0.00 63.50 63.80 3kmf n PRO 44 Cb 0.73 -1.50 0.01 0.00 -0.04 0.00 0.00 33.50 32.69 3kmf n PRO 44 CO 0.00 0.00 0.00 -2.39 -0.04 0.00 0.00 175.50 173.07 3kmf n HIS 45 N -1.17 0.00 -3.48 0.54 1.44 -1.26 -4.99 115.22 106.31 3kmf n HIS 45 Ca 0.14 0.00 -0.24 0.00 -2.01 0.00 0.00 57.72 55.61 3kmf n HIS 45 Cb 0.15 0.00 -0.02 0.00 0.12 0.00 0.00 29.99 30.24 3kmf n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 3kmf s PHE 46 N -2.00 3.49 -0.89 -1.40 2.99 -1.08 -5.04 117.98 114.05 3kmf s PHE 46 Ca 0.15 0.34 -0.14 0.00 0.00 0.00 0.00 56.93 57.28 3kmf s PHE 46 Cb 0.14 -1.87 0.21 0.00 0.00 0.00 0.00 43.02 41.50 3kmf s PHE 46 CO 0.43 0.19 0.87 0.34 -0.00 0.00 0.00 175.22 177.05 3kmf s ASP 47 N -3.84 6.82 -1.15 1.36 2.15 -1.26 -4.95 116.67 115.80 3kmf s ASP 47 Ca 0.39 -2.73 -0.08 0.00 0.43 0.00 0.00 52.55 50.57 3kmf s ASP 47 Cb -0.10 -2.24 -0.12 0.00 -0.30 0.00 0.00 42.92 40.17 3kmf s ASP 47 CO 0.34 -0.61 2.90 0.18 -0.17 0.00 0.00 175.17 177.81 3kmf n LEU 48 N 4.19 7.23 -4.32 -1.34 4.77 -1.26 -4.66 117.00 121.61 3kmf n LEU 48 Ca 0.17 -3.80 -0.29 0.00 -0.03 0.00 0.00 56.01 52.06 3kmf n LEU 48 Cb 0.46 -1.42 -0.14 0.00 -2.33 0.00 0.00 43.42 39.99 3kmf n LEU 48 CO 0.38 1.70 -0.56 -0.94 -1.33 0.00 0.00 177.39 176.64 3kmf s SER 49 N 2.37 2.99 -0.47 -1.43 1.04 -1.26 -5.06 113.70 111.88 3kmf s SER 49 Ca 0.63 -0.58 -0.44 0.00 0.48 0.00 0.00 55.95 56.04 3kmf s SER 49 Cb 0.19 -0.26 -0.19 0.00 0.10 0.00 0.00 66.02 65.86 3kmf s SER 49 CO -0.04 0.23 1.61 1.57 0.98 0.00 0.00 173.24 177.59 3kmf n HIS 50 N 1.77 1.57 0.00 5.02 -0.00 -1.26 -0.72 115.22 121.61 3kmf n HIS 50 Ca -0.17 1.03 0.00 0.00 0.46 0.00 0.00 57.72 59.04 3kmf n HIS 50 Cb 0.52 -2.12 0.00 0.00 -0.12 0.00 0.00 29.99 28.27 3kmf n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 3kmf n GLY 51 N 4.37 2.88 2.50 1.57 0.00 -1.26 -5.05 105.19 110.20 3kmf n GLY 51 Ca 0.33 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.95 3kmf n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3kmf n SER 52 N 0.00 -0.22 0.20 1.61 2.88 0.11 -4.79 113.62 113.41 3kmf n SER 52 Ca 0.00 0.83 0.04 0.00 -1.33 0.00 0.00 58.87 58.41 3kmf n SER 52 Cb 0.00 -0.67 0.41 0.00 -0.75 0.00 0.00 64.21 63.20 3kmf n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3kmf h ALA 53 N 1.82 1.41 -0.10 -1.46 0.00 -1.90 -1.37 119.26 117.65 3kmf h ALA 53 Ca -0.33 -0.30 -0.10 0.00 0.00 0.00 0.00 54.91 54.19 3kmf h ALA 53 Cb 1.03 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.77 3kmf h ALA 53 CO 0.45 0.41 -0.31 1.96 0.00 0.00 0.00 179.25 181.76 3kmf h GLN 54 N 0.00 0.39 -0.22 0.00 4.20 -1.88 -1.08 115.11 116.52 3kmf h GLN 54 Ca -0.00 -0.28 -0.10 0.00 0.06 0.00 0.00 58.65 58.32 3kmf h GLN 54 Cb 0.60 0.05 -0.01 0.00 0.30 0.00 0.00 27.48 28.41 3kmf h GLN 54 CO 0.04 0.90 -0.30 -0.24 -0.67 0.00 0.00 178.83 178.57 3kmf h VAL 55 N -0.05 1.28 0.03 -0.54 3.04 -1.80 -2.09 116.25 116.13 3kmf h VAL 55 Ca -0.01 -1.34 -0.00 0.00 -1.01 0.00 0.00 66.70 64.34 3kmf h VAL 55 Cb 0.93 1.44 0.00 0.00 -2.01 0.00 0.00 31.29 31.65 3kmf h VAL 55 CO 0.07 0.42 -0.02 0.11 -1.01 0.00 0.00 177.57 177.14 3kmf h LYS 56 N 0.37 -0.05 -0.88 4.17 1.57 -1.28 -2.07 116.57 118.41 3kmf h LYS 56 Ca 0.05 0.00 0.13 0.00 -1.87 0.00 0.00 60.65 58.97 3kmf h LYS 56 Cb 0.71 0.01 -0.09 0.00 0.08 0.00 0.00 32.23 32.95 3kmf h LYS 56 CO 0.05 0.52 0.49 0.78 -0.57 0.00 0.00 179.45 180.72 3kmf h GLY 57 N -0.65 1.42 0.89 3.86 0.00 -1.18 -1.16 103.07 106.26 3kmf h GLY 57 Ca -0.00 -0.30 -0.02 0.00 0.00 0.00 0.00 47.33 47.00 3kmf h GLY 57 CO 0.01 0.03 0.09 0.84 0.00 0.00 0.00 176.54 177.51 3kmf h HIS 58 N 0.73 0.44 -0.26 5.60 -0.00 -1.39 -2.30 115.15 117.97 3kmf h HIS 58 Ca 0.46 -0.04 0.08 0.00 -0.00 0.00 0.00 60.37 60.86 3kmf h HIS 58 Cb 0.57 -0.13 -0.01 0.00 -0.00 0.00 0.00 27.41 27.84 3kmf h HIS 58 CO -0.06 0.48 0.24 0.78 -0.00 0.00 0.00 177.93 179.36 3kmf h GLY 59 N 0.28 0.00 1.11 5.26 0.00 -0.49 -0.48 103.07 108.74 3kmf h GLY 59 Ca 0.09 0.00 -0.20 0.00 0.00 0.00 0.00 47.33 47.22 3kmf h GLY 59 CO -0.00 0.00 -0.67 1.70 0.00 0.00 0.00 176.54 177.57 3kmf h LYS 60 N 0.00 0.76 0.38 4.80 1.63 -0.81 -2.86 116.57 120.46 3kmf h LYS 60 Ca 0.12 -0.58 -0.02 0.00 -0.85 0.00 0.00 60.65 59.32 3kmf h LYS 60 Cb 0.60 0.11 0.00 0.00 -0.60 0.00 0.00 32.23 32.35 3kmf h LYS 60 CO -0.00 1.20 -0.18 0.87 -3.45 0.00 0.00 179.45 177.89 3kmf h LYS 61 N 0.49 -0.49 -0.66 1.90 1.57 -0.87 -2.13 116.57 116.38 3kmf h LYS 61 Ca -0.03 0.03 0.12 0.00 -1.87 0.00 0.00 60.65 58.90 3kmf h LYS 61 Cb 1.29 0.11 -0.12 0.00 0.08 0.00 0.00 32.23 33.59 3kmf h LYS 61 CO 0.14 -0.18 -0.28 0.28 -0.57 0.00 0.00 179.45 178.83 3kmf h VAL 62 N -0.81 0.20 -0.10 0.50 2.07 -1.39 -0.60 116.25 116.12 3kmf h VAL 62 Ca -0.05 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.46 3kmf h VAL 62 Cb 0.53 0.20 -0.00 0.00 -1.52 0.00 0.00 31.29 30.49 3kmf h VAL 62 CO 0.09 0.00 0.04 0.00 0.02 0.00 0.00 177.57 177.72 3kmf h ALA 63 N 1.27 0.13 -0.75 1.67 0.00 -1.54 -2.47 119.26 117.55 3kmf h ALA 63 Ca 0.28 -0.08 0.14 0.00 0.00 0.00 0.00 54.91 55.24 3kmf h ALA 63 Cb 0.55 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.25 3kmf h ALA 63 CO -0.72 -0.30 0.50 -0.44 0.00 0.00 0.00 179.25 178.29 3kmf h ASP 64 N 0.01 0.43 0.84 0.00 3.32 -0.66 0.77 116.42 121.14 3kmf h ASP 64 Ca 0.03 0.02 -0.09 0.00 0.02 0.00 0.00 57.03 57.02 3kmf h ASP 64 Cb 0.15 -0.07 -0.01 0.00 0.22 0.00 0.00 39.33 39.62 3kmf h ASP 64 CO -0.00 0.23 -0.42 0.00 -1.72 0.00 0.00 179.24 177.33 3kmf h ALA 65 N 1.64 0.97 0.12 3.45 0.00 -0.86 -1.81 119.26 122.77 3kmf h ALA 65 Ca 0.37 -0.38 -0.24 0.00 0.00 0.00 0.00 54.91 54.65 3kmf h ALA 65 Cb 0.77 -0.07 0.03 0.00 0.00 0.00 0.00 17.79 18.52 3kmf h ALA 65 CO -0.12 0.52 -1.03 -0.07 0.00 0.00 0.00 179.25 178.55 3kmf h LEU 66 N 0.00 0.69 -1.76 0.00 3.38 0.69 -1.45 115.31 116.86 3kmf h LEU 66 Ca -0.00 -0.86 0.05 0.00 0.09 0.00 0.00 57.88 57.15 3kmf h LEU 66 Cb 0.95 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.46 3kmf h LEU 66 CO 0.05 1.49 0.25 0.74 0.09 0.00 0.00 178.44 181.07 3kmf h THR 67 N -0.00 0.98 0.00 0.22 2.02 0.24 0.58 112.91 116.94 3kmf h THR 67 Ca -0.16 -0.11 -0.20 0.00 0.77 0.00 0.00 66.41 66.71 3kmf h THR 67 Cb 1.76 0.64 -0.03 0.00 -1.74 0.00 0.00 68.15 68.78 3kmf h THR 67 CO 0.20 0.06 -0.94 -1.13 0.37 0.00 0.00 175.52 174.07 3kmf h ASN 68 N 0.31 0.01 0.27 4.18 -1.24 -1.25 -2.68 115.58 115.18 3kmf h ASN 68 Ca 0.16 -0.01 -0.18 0.00 0.71 0.00 0.00 56.30 56.98 3kmf h ASN 68 Cb 0.25 -0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.29 3kmf h ASN 68 CO -0.03 0.94 -0.71 0.00 -1.29 0.00 0.00 177.43 176.33 3kmf h ALA 69 N 1.06 0.62 -0.27 1.57 0.00 0.04 -2.61 119.26 119.67 3kmf h ALA 69 Ca -0.01 -0.60 -0.18 0.00 0.00 0.00 0.00 54.91 54.12 3kmf h ALA 69 Cb 1.66 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.39 3kmf h ALA 69 CO 0.12 0.76 -0.54 0.28 0.00 0.00 0.00 179.25 179.87 3kmf h VAL 70 N 0.27 1.28 -0.51 0.00 2.07 -1.00 -0.56 116.25 117.81 3kmf h VAL 70 Ca -0.03 -1.73 -0.03 0.00 0.82 0.00 0.00 66.70 65.74 3kmf h VAL 70 Cb 1.28 1.68 -0.02 0.00 -1.52 0.00 0.00 31.29 32.71 3kmf h VAL 70 CO 0.12 0.56 0.20 0.00 0.02 0.00 0.00 177.57 178.47 3kmf h ALA 71 N 0.66 1.40 -1.54 1.67 0.00 -1.45 -3.02 119.26 116.99 3kmf h ALA 71 Ca 0.01 -0.14 -0.60 0.00 0.00 0.00 0.00 54.91 54.18 3kmf h ALA 71 Cb 1.15 -0.21 -0.41 0.00 0.00 0.00 0.00 17.79 18.32 3kmf h ALA 71 CO 0.12 0.45 -0.60 0.72 0.00 0.00 0.00 179.25 179.94 3kmf n HIS 72 N -4.35 3.44 0.25 0.00 8.25 -0.99 -4.73 115.22 117.09 3kmf n HIS 72 Ca 0.04 -3.13 0.14 0.00 -0.26 0.00 0.00 57.72 54.51 3kmf n HIS 72 Cb 0.16 -0.19 0.44 0.00 1.12 0.00 0.00 29.99 31.52 3kmf n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 3kmf h VAL 73 N 2.57 0.07 0.00 1.59 3.04 -0.96 -1.78 116.25 120.78 3kmf h VAL 73 Ca 0.31 -0.80 0.00 0.00 -1.01 0.00 0.00 66.70 65.19 3kmf h VAL 73 Cb 0.83 1.75 0.00 0.00 -2.01 0.00 0.00 31.29 31.86 3kmf h VAL 73 CO 0.89 0.03 0.00 0.47 -1.01 0.00 0.00 177.57 177.95 3kmf n ASP 74 N -3.12 0.00 -2.75 3.17 8.00 -1.26 -4.03 116.55 116.56 3kmf n ASP 74 Ca 0.02 0.13 -0.06 0.00 0.71 0.00 0.00 54.79 55.59 3kmf n ASP 74 Cb 0.42 -0.35 0.04 0.00 -0.02 0.00 0.00 41.12 41.20 3kmf n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 3kmf n ASP 75 N -1.35 -3.02 0.13 -2.24 2.03 -0.72 -5.04 116.55 106.33 3kmf n ASP 75 Ca 0.09 -3.07 -0.24 0.00 0.52 0.00 0.00 54.79 52.09 3kmf n ASP 75 Cb 0.20 1.75 -0.16 0.00 -0.72 0.00 0.00 41.12 42.19 3kmf n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 3kmf h MET 76 N 4.32 0.50 -0.51 -0.67 2.86 -1.56 -3.27 114.93 116.60 3kmf h MET 76 Ca -0.08 -0.86 0.09 0.00 -2.06 0.00 0.00 59.70 56.80 3kmf h MET 76 Cb 1.07 0.32 -0.08 0.00 0.06 0.00 0.00 31.60 32.97 3kmf h MET 76 CO 0.19 1.41 0.07 -1.35 1.06 0.00 0.00 176.91 178.29 3kmf h PRO 77 N 0.06 0.19 -0.21 -0.22 0.11 -1.94 -1.41 132.00 128.58 3kmf h PRO 77 Ca -0.25 -0.01 0.01 0.00 0.11 0.00 0.00 66.00 65.86 3kmf h PRO 77 Cb 2.09 -0.04 -0.02 0.00 0.11 0.00 0.00 31.00 33.14 3kmf h PRO 77 CO 0.25 0.13 0.10 -0.97 -0.21 0.00 0.00 178.00 177.31 3kmf h ASN 78 N 0.20 0.16 0.55 -2.05 -1.24 -1.96 -2.66 115.58 108.57 3kmf h ASN 78 Ca 0.26 0.01 -0.08 0.00 0.71 0.00 0.00 56.30 57.20 3kmf h ASN 78 Cb 0.37 -0.02 -0.01 0.00 0.73 0.00 0.00 38.32 39.39 3kmf h ASN 78 CO -0.37 0.12 -0.36 0.00 -1.29 0.00 0.00 177.43 175.53 3kmf h ALA 79 N 1.10 1.19 -0.43 1.57 0.00 -1.49 -3.09 119.26 118.12 3kmf h ALA 79 Ca 0.08 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.66 3kmf h ALA 79 Cb 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.75 3kmf h ALA 79 CO -0.06 0.46 0.00 1.28 0.00 0.00 0.00 179.25 180.93 3kmf n LEU 80 N -3.81 4.63 -0.23 0.00 4.77 -0.58 -4.58 117.00 117.20 3kmf n LEU 80 Ca -0.01 -2.87 -0.05 0.00 -0.03 0.00 0.00 56.01 53.06 3kmf n LEU 80 Cb 0.44 -0.58 0.06 0.00 -2.33 0.00 0.00 43.42 41.00 3kmf n LEU 80 CO 0.37 0.68 1.13 -1.28 -1.33 0.00 0.00 177.39 176.96 3kmf h SER 81 N 2.90 0.70 -0.18 -1.43 0.87 -1.39 0.14 113.55 115.16 3kmf h SER 81 Ca 0.00 -0.01 -0.02 0.00 -1.23 0.00 0.00 61.79 60.53 3kmf h SER 81 Cb 1.61 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 63.39 3kmf h SER 81 CO 0.31 0.50 0.07 0.00 -0.53 0.00 0.00 176.83 177.18 3kmf h ALA 82 N 1.26 1.68 0.09 6.23 0.00 -1.84 -2.06 119.26 124.62 3kmf h ALA 82 Ca 0.25 -0.09 -0.30 0.00 0.00 0.00 0.00 54.91 54.78 3kmf h ALA 82 Cb -0.03 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 3kmf h ALA 82 CO -0.08 0.25 -1.52 -0.07 0.00 0.00 0.00 179.25 177.83 3kmf h LEU 83 N 0.34 0.29 -0.20 0.00 3.38 -1.76 -2.94 115.31 114.42 3kmf h LEU 83 Ca 0.08 -0.42 0.05 0.00 0.09 0.00 0.00 57.88 57.69 3kmf h LEU 83 Cb 0.11 -0.09 -0.05 0.00 0.09 0.00 0.00 40.66 40.72 3kmf h LEU 83 CO -0.01 1.35 -0.12 0.28 0.09 0.00 0.00 178.44 180.04 3kmf h SER 84 N 0.05 -0.39 -0.48 -0.43 0.02 -0.40 0.18 113.55 112.11 3kmf h SER 84 Ca -0.23 0.09 -0.05 0.00 -0.84 0.00 0.00 61.79 60.76 3kmf h SER 84 Cb 1.99 0.21 -0.02 0.00 0.14 0.00 0.00 62.40 64.71 3kmf h SER 84 CO 0.14 -0.16 0.14 0.44 -1.14 0.00 0.00 176.83 176.25 3kmf h ASP 85 N -0.11 0.75 -0.18 3.07 3.32 -1.49 -0.34 116.42 121.44 3kmf h ASP 85 Ca 0.11 -0.13 -0.02 0.00 0.02 0.00 0.00 57.03 57.01 3kmf h ASP 85 Cb 0.28 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.63 3kmf h ASP 85 CO -0.26 0.73 0.02 0.25 -1.72 0.00 0.00 179.24 178.26 3kmf h LEU 86 N 0.78 0.29 -0.33 1.55 5.85 -1.06 -2.11 115.31 120.28 3kmf h LEU 86 Ca 0.17 -0.27 -0.19 0.00 0.84 0.00 0.00 57.88 58.43 3kmf h LEU 86 Cb 0.27 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 41.23 3kmf h LEU 86 CO -0.00 0.49 -0.66 0.45 -0.34 0.00 0.00 178.44 178.38 3kmf h HIS 87 N 0.08 0.88 -0.33 1.25 3.86 -0.55 -2.34 115.15 118.00 3kmf h HIS 87 Ca 0.05 -0.35 -0.16 0.00 -1.16 0.00 0.00 60.37 58.75 3kmf h HIS 87 Cb 0.33 -0.15 -0.01 0.00 1.06 0.00 0.00 27.41 28.64 3kmf h HIS 87 CO 0.02 1.14 -0.42 0.00 0.86 0.00 0.00 177.93 179.54 3kmf h ALA 88 N 0.77 0.63 0.00 2.45 0.00 -1.07 0.92 119.26 122.96 3kmf h ALA 88 Ca -0.02 -0.46 0.00 0.00 0.00 0.00 0.00 54.91 54.43 3kmf h ALA 88 Cb 1.25 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.93 3kmf h ALA 88 CO 0.13 0.67 -1.60 0.72 0.00 0.00 0.00 179.25 179.17 3kmf n HIS 89 N -4.04 0.00 0.00 0.00 8.25 -0.80 -4.69 115.22 113.95 3kmf n HIS 89 Ca -0.02 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.43 3kmf n HIS 89 Cb 0.55 -0.31 -0.00 0.00 1.12 0.00 0.00 29.99 31.35 3kmf n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3kmf n LYS 90 N -1.96 0.03 0.18 -0.41 4.76 -0.92 -4.87 118.16 114.96 3kmf n LYS 90 Ca -0.02 0.01 -0.14 0.00 -2.87 0.00 0.00 58.31 55.29 3kmf n LYS 90 Cb 0.38 -0.28 -0.08 0.00 -1.84 0.00 0.00 35.03 33.21 3kmf n LYS 90 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 3kmf h LEU 91 N -0.06 -0.34 -2.51 -0.35 3.38 -1.60 -3.48 115.31 110.34 3kmf h LEU 91 Ca 0.00 -0.06 -0.05 0.00 0.09 0.00 0.00 57.88 57.86 3kmf h LEU 91 Cb 0.06 0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.90 3kmf h LEU 91 CO 0.00 -0.15 -0.13 0.54 0.09 0.00 0.00 178.44 178.79 3kmf n ARG 92 N -5.22 -1.37 -3.72 1.13 1.74 0.32 -5.01 116.66 104.54 3kmf n ARG 92 Ca -0.10 1.44 -0.37 0.00 -0.77 0.00 0.00 57.85 58.05 3kmf n ARG 92 Cb 0.21 -5.41 -0.06 0.00 -1.02 0.00 0.00 32.46 26.18 3kmf n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3kmf s VAL 93 N -2.98 5.35 0.12 1.55 1.01 -1.26 -5.05 120.40 119.14 3kmf s VAL 93 Ca 0.01 0.42 -0.31 0.00 0.00 0.00 0.00 61.98 62.09 3kmf s VAL 93 Cb -0.00 -3.52 -0.10 0.00 0.00 0.00 0.00 36.38 32.76 3kmf s VAL 93 CO 0.77 0.55 1.77 -0.62 0.00 0.00 0.00 175.10 177.57 3kmf s ASP 94 N -0.66 6.47 0.00 3.32 2.15 -1.26 -4.82 116.67 121.87 3kmf s ASP 94 Ca 0.17 2.70 0.00 0.00 0.43 0.00 0.00 52.55 55.85 3kmf s ASP 94 Cb -0.13 -2.57 0.00 0.00 -0.30 0.00 0.00 42.92 39.92 3kmf s ASP 94 CO 0.06 -0.97 0.52 -2.65 -0.17 0.00 0.00 175.17 171.95 3kmf n PRO 95 N 5.43 0.00 0.03 4.34 -0.02 -1.26 -1.32 135.00 142.20 3kmf n PRO 95 Ca 0.17 0.13 -0.08 0.00 -2.02 0.00 0.00 63.50 61.70 3kmf n PRO 95 Cb 0.38 -1.62 -0.13 0.00 -0.02 0.00 0.00 33.50 32.11 3kmf n PRO 95 CO 0.00 0.00 0.00 -0.24 1.98 0.00 0.00 175.50 177.24 3kmf h VAL 96 N 0.00 1.36 0.00 -1.45 3.04 -2.03 -3.32 116.25 113.85 3kmf h VAL 96 Ca 0.00 -3.13 0.00 0.00 -1.01 0.00 0.00 66.70 62.56 3kmf h VAL 96 Cb 0.25 2.68 0.00 0.00 -2.01 0.00 0.00 31.29 32.21 3kmf h VAL 96 CO 0.00 0.78 0.00 0.78 -1.01 0.00 0.00 177.57 178.12 3kmf h ASN 97 N 0.00 0.00 0.04 3.17 2.35 -1.57 -2.74 115.58 116.84 3kmf h ASN 97 Ca -0.12 0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 55.56 3kmf h ASN 97 Cb 1.87 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 40.23 3kmf h ASN 97 CO 0.11 0.00 -0.20 -0.26 -1.65 0.00 0.00 177.43 175.44 3kmf h PHE 98 N 0.00 0.31 -0.11 1.19 0.04 -1.72 -1.53 116.94 115.11 3kmf h PHE 98 Ca 0.00 -0.05 -0.15 0.00 2.80 0.00 0.00 57.97 60.57 3kmf h PHE 98 Cb 0.58 -0.08 -0.01 0.00 2.20 0.00 0.00 35.95 38.64 3kmf h PHE 98 CO 0.00 0.47 -0.58 0.87 -0.60 0.00 0.00 178.31 178.47 3kmf h LYS 99 N 0.26 0.35 -0.24 1.51 1.57 -1.68 -2.05 116.57 116.30 3kmf h LYS 99 Ca 0.05 -0.23 -0.20 0.00 -1.87 0.00 0.00 60.65 58.39 3kmf h LYS 99 Cb 0.50 0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.85 3kmf h LYS 99 CO 0.03 0.83 -0.64 -0.07 -0.57 0.00 0.00 179.45 179.04 3kmf h LEU 100 N 0.27 0.97 -1.41 2.94 3.38 -1.45 -2.06 115.31 117.94 3kmf h LEU 100 Ca -0.00 -0.56 -0.05 0.00 0.09 0.00 0.00 57.88 57.36 3kmf h LEU 100 Cb 1.09 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 41.55 3kmf h LEU 100 CO 0.10 1.36 -0.23 0.25 0.09 0.00 0.00 178.44 180.01 3kmf h LEU 101 N 0.62 0.00 -0.09 1.67 5.85 -1.28 -2.57 115.31 119.52 3kmf h LEU 101 Ca -0.01 0.00 -0.21 0.00 0.84 0.00 0.00 57.88 58.50 3kmf h LEU 101 Cb 1.26 0.00 0.01 0.00 0.37 0.00 0.00 40.66 42.30 3kmf h LEU 101 CO 0.14 0.23 -0.75 0.28 -0.34 0.00 0.00 178.44 177.99 3kmf h SER 102 N 0.00 0.81 -0.58 1.25 0.02 -1.13 -2.75 113.55 111.18 3kmf h SER 102 Ca -0.00 -0.67 -0.02 0.00 -0.84 0.00 0.00 61.79 60.25 3kmf h SER 102 Cb 0.60 -0.24 -0.03 0.00 0.14 0.00 0.00 62.40 62.88 3kmf h SER 102 CO 0.03 1.36 0.28 -0.74 -1.14 0.00 0.00 176.83 176.62 3kmf h HIS 103 N 0.32 0.83 0.00 3.45 -0.00 -1.07 -2.28 115.15 116.39 3kmf h HIS 103 Ca -0.07 -0.04 0.00 0.00 -0.00 0.00 0.00 60.37 60.26 3kmf h HIS 103 Cb 1.40 -0.26 0.00 0.00 -0.00 0.00 0.00 27.41 28.55 3kmf h HIS 103 CO 0.11 0.63 0.00 0.00 -0.00 0.00 0.00 177.93 178.67 3kmf h LEU 105 N 0.00 0.00 0.17 0.00 5.85 -1.12 -3.06 115.31 117.15 3kmf h LEU 105 Ca 0.00 0.00 -0.31 0.00 0.84 0.00 0.00 57.88 58.41 3kmf h LEU 105 Cb 0.50 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.55 3kmf h LEU 105 CO 0.00 0.67 -1.45 -0.07 -0.34 0.00 0.00 178.44 177.25 3kmf h LEU 106 N 0.00 0.58 -1.03 2.25 3.38 -1.06 -2.72 115.31 116.70 3kmf h LEU 106 Ca -0.08 -0.68 0.03 0.00 0.09 0.00 0.00 57.88 57.24 3kmf h LEU 106 Cb 1.58 -0.19 -0.05 0.00 0.09 0.00 0.00 40.66 42.09 3kmf h LEU 106 CO 0.07 1.54 0.65 0.58 0.09 0.00 0.00 178.44 181.38 3kmf h VAL 107 N 0.10 1.21 0.02 1.22 2.07 -1.44 -1.42 116.25 118.00 3kmf h VAL 107 Ca -0.22 -0.44 -0.00 0.00 0.82 0.00 0.00 66.70 66.85 3kmf h VAL 107 Cb 2.06 -0.20 0.00 0.00 -1.52 0.00 0.00 31.29 31.63 3kmf h VAL 107 CO 0.22 0.24 -0.01 0.74 0.02 0.00 0.00 177.57 178.77 3kmf h THR 108 N 1.29 1.32 -0.51 2.57 2.02 -1.60 -2.17 112.91 115.83 3kmf h THR 108 Ca 0.38 -1.03 0.02 0.00 0.77 0.00 0.00 66.41 66.55 3kmf h THR 108 Cb -0.06 2.01 -0.03 0.00 -1.74 0.00 0.00 68.15 68.34 3kmf h THR 108 CO -0.11 0.27 0.34 -0.07 0.37 0.00 0.00 175.52 176.32 3kmf h LEU 109 N -0.47 0.53 -0.13 2.58 3.38 -1.28 -2.02 115.31 117.91 3kmf h LEU 109 Ca -0.00 -0.01 -0.22 0.00 0.09 0.00 0.00 57.88 57.74 3kmf h LEU 109 Cb 0.45 -0.13 0.01 0.00 0.09 0.00 0.00 40.66 41.08 3kmf h LEU 109 CO 0.00 0.38 -0.78 0.00 0.09 0.00 0.00 178.44 178.13 3kmf h ALA 110 N 1.69 0.27 0.00 1.53 0.00 -1.27 -0.34 119.26 121.15 3kmf h ALA 110 Ca 0.20 -0.60 0.00 0.00 0.00 0.00 0.00 54.91 54.51 3kmf h ALA 110 Cb 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.82 3kmf h ALA 110 CO -0.05 0.65 0.00 0.00 0.00 0.00 0.00 179.25 179.85 3kmf n ALA 111 N -2.61 1.76 0.10 0.00 0.00 -0.82 -3.34 120.51 115.60 3kmf n ALA 111 Ca -0.08 0.01 0.05 0.00 0.00 0.00 0.00 53.44 53.43 3kmf n ALA 111 Cb 0.75 -1.34 -0.08 0.00 0.00 0.00 0.00 19.45 18.78 3kmf n ALA 111 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3kmf n HIS 112 N -1.92 0.00 -3.40 0.00 -0.00 -0.80 -4.80 115.22 104.31 3kmf n HIS 112 Ca 0.03 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.49 3kmf n HIS 112 Cb 0.23 -0.19 -0.08 0.00 -0.00 0.00 0.00 29.99 29.95 3kmf n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 3kmf n LEU 113 N -1.73 2.86 -0.17 2.41 4.77 -0.15 -4.95 117.00 120.05 3kmf n LEU 113 Ca -0.01 -5.25 -0.06 0.00 -0.03 0.00 0.00 56.01 50.66 3kmf n LEU 113 Cb 0.25 -0.36 0.03 0.00 -2.33 0.00 0.00 43.42 41.00 3kmf n LEU 113 CO 0.22 2.04 1.07 1.55 -1.33 0.00 0.00 177.39 180.94 3kmf h PRO 114 N 4.23 0.62 -0.26 3.23 0.13 -1.85 -1.77 132.00 136.33 3kmf h PRO 114 Ca 0.17 -0.04 -0.06 0.00 -0.87 0.00 0.00 66.00 65.20 3kmf h PRO 114 Cb 0.72 -0.14 -0.01 0.00 0.13 0.00 0.00 31.00 31.70 3kmf h PRO 114 CO 0.74 0.41 -0.08 0.00 -0.23 0.00 0.00 178.00 178.84 3kmf h ALA 115 N 1.21 0.36 0.07 -0.56 0.00 -1.94 -3.35 119.26 115.04 3kmf h ALA 115 Ca 0.20 -0.28 -0.23 0.00 0.00 0.00 0.00 54.91 54.59 3kmf h ALA 115 Cb -0.03 -0.09 0.02 0.00 0.00 0.00 0.00 17.79 17.70 3kmf h ALA 115 CO -0.07 0.18 -0.94 0.93 0.00 0.00 0.00 179.25 179.35 3kmf h GLU 116 N 0.25 0.51 -5.04 0.00 3.07 -1.97 -3.43 114.58 107.99 3kmf h GLU 116 Ca 0.06 -0.65 -0.28 0.00 -0.50 0.00 0.00 59.36 57.99 3kmf h GLU 116 Cb 0.56 0.21 0.07 0.00 -0.84 0.00 0.00 28.75 28.74 3kmf h GLU 116 CO 0.03 1.26 0.67 0.34 -1.40 0.00 0.00 179.01 179.91 3kmf n PHE 117 N -4.00 0.52 -3.37 4.33 7.35 -0.67 -4.80 117.46 116.82 3kmf n PHE 117 Ca -0.12 -0.35 -0.21 0.00 -0.76 0.00 0.00 57.45 56.01 3kmf n PHE 117 Cb 0.84 -1.75 -0.00 0.00 0.35 0.00 0.00 39.48 38.92 3kmf n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3kmf s THR 118 N 12.51 4.22 0.22 -2.13 -4.23 -1.26 -4.87 115.64 120.11 3kmf s THR 118 Ca 0.76 -0.82 -0.10 0.00 -1.18 0.00 0.00 61.69 60.34 3kmf s THR 118 Cb 0.04 -3.50 0.24 0.00 1.34 0.00 0.00 72.50 70.62 3kmf s THR 118 CO 0.26 -0.25 1.64 -0.65 -0.54 0.00 0.00 174.62 175.09 3kmf h PRO 119 N 0.77 0.07 -0.29 3.99 0.11 -1.99 0.11 132.00 134.77 3kmf h PRO 119 Ca -0.47 -0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.58 3kmf h PRO 119 Cb 1.25 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 32.33 3kmf h PRO 119 CO 0.55 0.05 -0.08 0.00 -0.21 0.00 0.00 178.00 178.31 3kmf h ALA 120 N 1.64 1.33 -0.09 -0.75 0.00 -1.96 -1.68 119.26 117.75 3kmf h ALA 120 Ca 0.35 -0.24 -0.23 0.00 0.00 0.00 0.00 54.91 54.79 3kmf h ALA 120 Cb 0.57 -0.13 0.01 0.00 0.00 0.00 0.00 17.79 18.24 3kmf h ALA 120 CO -0.62 0.45 -0.87 0.28 0.00 0.00 0.00 179.25 178.49 3kmf h VAL 121 N 0.44 1.29 -0.53 0.00 2.07 -1.56 -2.93 116.25 115.04 3kmf h VAL 121 Ca 0.09 -2.11 0.03 0.00 0.82 0.00 0.00 66.70 65.53 3kmf h VAL 121 Cb 0.42 2.15 -0.04 0.00 -1.52 0.00 0.00 31.29 32.29 3kmf h VAL 121 CO 0.02 0.66 0.30 -0.74 0.02 0.00 0.00 177.57 177.83 3kmf h HIS 122 N 0.45 0.56 -0.96 1.57 6.17 -0.62 -1.13 115.15 121.18 3kmf h HIS 122 Ca -0.08 0.02 0.01 0.00 0.71 0.00 0.00 60.37 61.03 3kmf h HIS 122 Cb 1.51 -0.17 -0.05 0.00 2.52 0.00 0.00 27.41 31.21 3kmf h HIS 122 CO 0.09 0.30 0.63 0.00 0.71 0.00 0.00 177.93 179.66 3kmf h ALA 123 N 1.26 1.31 -0.15 5.26 0.00 -1.28 -2.55 119.26 123.09 3kmf h ALA 123 Ca 0.22 -0.07 -0.19 0.00 0.00 0.00 0.00 54.91 54.87 3kmf h ALA 123 Cb 0.07 -0.39 0.01 0.00 0.00 0.00 0.00 17.79 17.48 3kmf h ALA 123 CO -0.12 0.64 -0.64 0.77 0.00 0.00 0.00 179.25 179.90 3kmf h SER 124 N 1.31 0.83 -0.84 0.00 0.02 -1.20 -3.04 113.55 110.63 3kmf h SER 124 Ca 0.35 -0.62 -0.03 0.00 -0.84 0.00 0.00 61.79 60.65 3kmf h SER 124 Cb -0.14 -0.24 -0.04 0.00 0.14 0.00 0.00 62.40 62.11 3kmf h SER 124 CO -0.08 1.31 0.39 -0.07 -1.14 0.00 0.00 176.83 177.25 3kmf h LEU 125 N 0.40 1.10 -1.31 5.07 3.38 -1.16 -0.49 115.31 122.31 3kmf h LEU 125 Ca -0.04 -0.14 -0.03 0.00 0.09 0.00 0.00 57.88 57.76 3kmf h LEU 125 Cb 1.27 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.72 3kmf h LEU 125 CO 0.13 0.94 0.09 -0.78 0.09 0.00 0.00 178.44 178.91 3kmf h ASP 126 N 1.20 0.51 0.24 -0.43 3.58 -1.48 -1.02 116.42 119.01 3kmf h ASP 126 Ca 0.29 -0.07 -0.01 0.00 0.42 0.00 0.00 57.03 57.65 3kmf h ASP 126 Cb 0.13 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 41.05 3kmf h ASP 126 CO -0.03 0.52 -0.12 0.11 -2.88 0.00 0.00 179.24 176.84 3kmf h LYS 127 N 0.55 -0.31 -0.62 0.28 1.57 -1.31 -2.79 116.57 113.93 3kmf h LYS 127 Ca 0.13 0.02 0.11 0.00 -1.87 0.00 0.00 60.65 59.04 3kmf h LYS 127 Cb 0.22 0.07 -0.12 0.00 0.08 0.00 0.00 32.23 32.48 3kmf h LYS 127 CO -0.00 0.03 -0.30 0.35 -0.57 0.00 0.00 179.45 178.96 3kmf h PHE 128 N -0.93 -0.81 -0.71 -1.35 3.57 -0.96 0.40 116.94 116.14 3kmf h PHE 128 Ca -0.03 0.07 0.06 0.00 3.53 0.00 0.00 57.97 61.60 3kmf h PHE 128 Cb 0.49 0.45 -0.06 0.00 2.79 0.00 0.00 35.95 39.62 3kmf h PHE 128 CO 0.06 -0.37 0.40 -0.07 -2.23 0.00 0.00 178.31 176.10 3kmf h LEU 129 N -0.12 0.60 -1.04 0.59 3.38 -1.28 0.21 115.31 117.65 3kmf h LEU 129 Ca 0.26 0.03 -0.08 0.00 0.09 0.00 0.00 57.88 58.17 3kmf h LEU 129 Cb 0.55 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 3kmf h LEU 129 CO -0.70 0.39 -0.22 0.00 0.09 0.00 0.00 178.44 178.00 3kmf h ALA 130 N 1.37 1.19 0.00 1.53 0.00 -0.63 -0.10 119.26 122.62 3kmf h ALA 130 Ca 0.32 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 3kmf h ALA 130 Cb 0.20 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 3kmf h ALA 130 CO -0.19 0.52 -0.30 1.03 0.00 0.00 0.00 179.25 180.32 3kmf h SER 131 N 0.38 0.00 0.68 0.00 0.87 0.12 0.05 113.55 115.65 3kmf h SER 131 Ca 0.06 0.00 -0.23 0.00 -1.23 0.00 0.00 61.79 60.39 3kmf h SER 131 Cb 0.60 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.55 3kmf h SER 131 CO 0.04 0.30 -1.05 0.58 -0.53 0.00 0.00 176.83 176.17 3kmf h VAL 132 N 0.00 1.54 -0.35 2.23 2.07 -0.22 -3.08 116.25 118.44 3kmf h VAL 132 Ca -0.00 -2.95 -0.09 0.00 0.82 0.00 0.00 66.70 64.47 3kmf h VAL 132 Cb 0.58 2.73 -0.02 0.00 -1.52 0.00 0.00 31.29 33.06 3kmf h VAL 132 CO 0.04 0.86 -0.16 0.28 0.02 0.00 0.00 177.57 178.61 3kmf h SER 133 N 0.08 0.63 0.12 0.57 0.02 -0.06 -2.85 113.55 112.07 3kmf h SER 133 Ca -0.07 -0.19 -0.14 0.00 -0.84 0.00 0.00 61.79 60.54 3kmf h SER 133 Cb 1.75 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 64.11 3kmf h SER 133 CO 0.16 0.81 -0.51 0.74 -1.14 0.00 0.00 176.83 176.89 3kmf h THR 134 N 0.58 1.33 -0.15 -2.27 2.02 -1.00 -3.08 112.91 110.35 3kmf h THR 134 Ca 0.10 -1.75 -0.17 0.00 0.77 0.00 0.00 66.41 65.35 3kmf h THR 134 Cb 0.60 1.77 0.01 0.00 -1.74 0.00 0.00 68.15 68.78 3kmf h THR 134 CO 0.04 0.54 -0.57 0.58 0.37 0.00 0.00 175.52 176.48 3kmf h VAL 135 N 0.34 1.33 0.00 3.16 2.07 -1.46 -2.17 116.25 119.52 3kmf h VAL 135 Ca 0.01 -1.83 -0.02 0.00 0.82 0.00 0.00 66.70 65.68 3kmf h VAL 135 Cb 1.01 2.04 -0.00 0.00 -1.52 0.00 0.00 31.29 32.82 3kmf h VAL 135 CO 0.09 0.56 -0.10 -0.07 0.02 0.00 0.00 177.57 178.07 3kmf h LEU 136 N 0.31 0.00 -1.59 2.57 3.38 -1.55 -2.93 115.31 115.50 3kmf h LEU 136 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.94 3kmf h LEU 136 Cb 1.20 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.95 3kmf h LEU 136 CO 0.12 0.10 0.00 0.35 0.09 0.00 0.00 178.44 179.10 3kmf n THR 137 N -3.50 0.06 0.27 0.22 -2.24 -1.16 -4.42 114.28 103.51 3kmf n THR 137 Ca -0.02 -0.53 0.12 0.00 -2.27 0.00 0.00 64.05 61.35 3kmf n THR 137 Cb 0.24 1.23 0.77 0.00 -2.10 0.00 0.00 70.33 70.47 3kmf n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3kmf h SER 138 N 2.60 0.00 -0.62 3.42 4.64 -1.19 -2.65 113.55 119.75 3kmf h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3kmf h SER 138 Cb 0.57 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.66 3kmf h SER 138 CO 0.00 0.05 0.00 0.29 -0.87 0.00 0.00 176.83 176.30 3kmf n LYS 139 N -4.01 3.85 0.10 4.77 5.02 -1.26 -4.55 118.16 122.08 3kmf n LYS 139 Ca -0.03 -2.82 0.10 0.00 -2.02 0.00 0.00 58.31 53.54 3kmf n LYS 139 Cb 0.13 -1.95 0.44 0.00 -0.02 0.00 0.00 35.03 33.64 3kmf n LYS 139 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 3kmf n TYR 140 N 1.02 0.58 0.00 2.13 0.53 -1.00 -4.84 117.16 115.57 3kmf n TYR 140 Ca 0.25 0.24 0.00 0.00 -1.02 0.00 0.00 57.90 57.38 3kmf n TYR 140 Cb 0.92 -0.89 0.00 0.00 -1.03 0.00 0.00 39.34 38.34 3kmf n TYR 140 CO 0.00 0.00 0.00 2.89 -1.02 0.00 0.00 176.86 178.73