#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ihf h GLN 3 N 0.00 0.00 0.06 -1.46 4.15 -2.00 -2.97 115.11 112.89 3ihf h GLN 3 Ca 0.00 0.00 -0.31 0.00 0.77 0.00 0.00 58.65 59.11 3ihf h GLN 3 Cb 0.00 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 27.66 3ihf h GLN 3 CO 0.00 0.09 -1.72 0.66 -1.93 0.00 0.00 178.83 175.93 3ihf h SER 4 N 0.00 0.21 -0.27 -0.69 4.64 -2.03 -1.31 113.55 114.10 3ihf h SER 4 Ca -0.00 -0.40 -0.04 0.00 -0.47 0.00 0.00 61.79 60.87 3ihf h SER 4 Cb 0.72 -0.07 -0.02 0.00 -0.31 0.00 0.00 62.40 62.73 3ihf h SER 4 CO 0.01 1.35 0.04 0.78 -0.87 0.00 0.00 176.83 178.14 3ihf h ASN 5 N 0.04 0.52 -0.67 4.97 2.35 -1.97 0.20 115.58 121.01 3ihf h ASN 5 Ca -0.30 -0.09 -0.03 0.00 -0.55 0.00 0.00 56.30 55.32 3ihf h ASN 5 Cb 2.01 -0.13 -0.03 0.00 0.05 0.00 0.00 38.32 40.22 3ihf h ASN 5 CO 0.10 0.56 0.29 -0.09 -1.65 0.00 0.00 177.43 176.64 3ihf h ARG 6 N 0.54 0.99 -0.46 0.81 2.43 -1.55 -1.14 114.38 116.00 3ihf h ARG 6 Ca 0.12 -0.17 -0.05 0.00 -0.81 0.00 0.00 59.98 59.07 3ihf h ARG 6 Cb 0.29 -0.17 -0.02 0.00 -0.42 0.00 0.00 29.97 29.66 3ihf h ARG 6 CO 0.01 0.81 0.09 1.49 -1.51 0.00 0.00 179.97 180.86 3ihf h GLU 7 N 0.94 0.75 -0.43 0.20 4.81 -0.61 -2.69 114.58 117.55 3ihf h GLU 7 Ca 0.23 -0.19 -0.04 0.00 -0.13 0.00 0.00 59.36 59.23 3ihf h GLU 7 Cb 0.18 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.45 3ihf h GLU 7 CO -0.02 0.76 0.12 -0.07 -0.73 0.00 0.00 179.01 179.06 3ihf h LEU 8 N 0.62 0.58 -0.80 1.64 3.38 -0.49 -2.00 115.31 118.24 3ihf h LEU 8 Ca 0.14 -0.08 -0.04 0.00 0.09 0.00 0.00 57.88 57.99 3ihf h LEU 8 Cb 0.36 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 40.93 3ihf h LEU 8 CO 0.01 0.57 0.34 0.58 0.09 0.00 0.00 178.44 180.03 3ihf h VAL 9 N 0.62 1.26 0.15 1.22 2.07 -0.97 -1.71 116.25 118.88 3ihf h VAL 9 Ca 0.14 -0.78 -0.21 0.00 0.82 0.00 0.00 66.70 66.68 3ihf h VAL 9 Cb 0.21 0.29 0.02 0.00 -1.52 0.00 0.00 31.29 30.29 3ihf h VAL 9 CO -0.01 0.32 -0.89 0.58 0.02 0.00 0.00 177.57 177.59 3ihf h VAL 10 N 1.14 1.47 -0.31 2.57 2.07 -1.34 -1.56 116.25 120.30 3ihf h VAL 10 Ca 0.27 -2.52 0.06 0.00 0.82 0.00 0.00 66.70 65.32 3ihf h VAL 10 Cb 0.18 3.13 -0.05 0.00 -1.52 0.00 0.00 31.29 33.03 3ihf h VAL 10 CO -0.03 0.72 -0.02 -0.78 0.02 0.00 0.00 177.57 177.49 3ihf h ASP 11 N -0.27 -0.16 -0.22 0.57 3.58 -1.39 0.17 116.42 118.69 3ihf h ASP 11 Ca -0.15 0.08 -0.04 0.00 0.42 0.00 0.00 57.03 57.33 3ihf h ASP 11 Cb 1.69 0.14 -0.01 0.00 1.72 0.00 0.00 39.33 42.88 3ihf h ASP 11 CO 0.17 -0.05 -0.01 0.15 -2.88 0.00 0.00 179.24 176.62 3ihf h PHE 12 N 0.07 0.44 -0.50 0.28 3.04 -1.25 -1.91 116.94 117.10 3ihf h PHE 12 Ca 0.15 -0.08 -0.10 0.00 3.98 0.00 0.00 57.97 61.92 3ihf h PHE 12 Cb 0.21 -0.11 -0.02 0.00 2.56 0.00 0.00 35.95 38.59 3ihf h PHE 12 CO -0.24 0.59 -0.09 -0.07 -2.02 0.00 0.00 178.31 176.48 3ihf h LEU 13 N 0.16 0.91 -1.03 0.59 3.38 -1.20 -1.56 115.31 116.56 3ihf h LEU 13 Ca 0.06 -0.28 -0.10 0.00 0.09 0.00 0.00 57.88 57.66 3ihf h LEU 13 Cb 0.42 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 3ihf h LEU 13 CO 0.01 1.01 -0.43 0.77 0.09 0.00 0.00 178.44 179.89 3ihf h SER 14 N 0.83 0.11 -0.35 -0.43 4.64 -0.54 -1.51 113.55 116.30 3ihf h SER 14 Ca 0.14 -0.05 -0.09 0.00 -0.47 0.00 0.00 61.79 61.32 3ihf h SER 14 Cb 0.61 -0.03 -0.02 0.00 -0.31 0.00 0.00 62.40 62.65 3ihf h SER 14 CO 0.04 0.54 -0.09 0.22 -0.87 0.00 0.00 176.83 176.67 3ihf h TYR 15 N 0.09 0.85 -0.15 4.77 3.20 -0.99 0.61 116.97 125.35 3ihf h TYR 15 Ca 0.01 -0.15 -0.11 0.00 3.14 0.00 0.00 58.73 61.62 3ihf h TYR 15 Cb 0.81 -0.22 0.00 0.00 1.54 0.00 0.00 36.73 38.86 3ihf h TYR 15 CO 0.01 0.83 -0.32 0.87 -1.64 0.00 0.00 178.16 177.91 3ihf h LYS 16 N 0.71 0.48 0.16 1.82 1.79 -1.09 -1.64 116.57 118.79 3ihf h LYS 16 Ca 0.12 -0.32 0.01 0.00 -2.18 0.00 0.00 60.65 58.29 3ihf h LYS 16 Cb 0.56 0.04 -0.03 0.00 -1.58 0.00 0.00 32.23 31.23 3ihf h LYS 16 CO 0.03 0.92 -0.25 -0.07 -1.08 0.00 0.00 179.45 179.01 3ihf h LEU 17 N 0.10 -0.70 -0.17 2.94 3.38 -1.21 -2.71 115.31 116.94 3ihf h LEU 17 Ca 0.00 0.08 0.04 0.00 0.09 0.00 0.00 57.88 58.09 3ihf h LEU 17 Cb 0.92 0.26 -0.04 0.00 0.09 0.00 0.00 40.66 41.89 3ihf h LEU 17 CO 0.07 -0.35 -0.05 -1.28 0.09 0.00 0.00 178.44 176.92 3ihf h SER 18 N -0.48 -0.19 -0.93 -0.43 0.87 -0.86 -0.71 113.55 110.82 3ihf h SER 18 Ca 0.02 0.06 0.22 0.00 -1.23 0.00 0.00 61.79 60.86 3ihf h SER 18 Cb 0.48 0.12 -0.07 0.00 -0.44 0.00 0.00 62.40 62.50 3ihf h SER 18 CO -0.12 -0.07 0.62 -0.61 -0.53 0.00 0.00 176.83 176.12 3ihf h GLN 19 N -0.02 0.33 -0.17 2.24 4.15 -1.27 0.78 115.11 121.15 3ihf h GLN 19 Ca 0.09 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.49 3ihf h GLN 19 Cb 0.15 -0.07 0.00 0.00 0.21 0.00 0.00 27.48 27.76 3ihf h GLN 19 CO -0.19 0.22 0.00 1.63 -1.93 0.00 0.00 178.83 178.56 3ihf n LYS 20 N -4.49 1.70 -1.07 1.69 4.76 -0.94 -4.94 118.16 114.88 3ihf n LYS 20 Ca 0.20 -1.05 0.00 0.00 -2.87 0.00 0.00 58.31 54.59 3ihf n LYS 20 Cb 0.78 -1.38 0.00 0.00 -1.84 0.00 0.00 35.03 32.59 3ihf n LYS 20 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3ihf n GLY 21 N 1.11 0.58 3.51 0.72 0.00 0.27 -5.07 105.19 106.31 3ihf n GLY 21 Ca 0.16 -0.81 -0.28 0.00 0.00 0.00 0.00 46.02 45.08 3ihf n GLY 21 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3ihf n TYR 22 N -3.00 0.38 -4.15 1.61 4.01 -0.32 -5.01 117.16 110.68 3ihf n TYR 22 Ca 0.00 -2.30 -0.11 0.00 -0.16 0.00 0.00 57.90 55.32 3ihf n TYR 22 Cb 0.14 -0.36 -0.09 0.00 -0.31 0.00 0.00 39.34 38.72 3ihf n TYR 22 CO 0.00 0.00 0.00 -1.54 -0.46 0.00 0.00 176.86 174.86 3ihf s SER 23 N -3.82 0.13 0.06 7.72 1.04 -1.26 -3.42 113.70 114.15 3ihf s SER 23 Ca 0.12 -1.28 -0.33 0.00 0.48 0.00 0.00 55.95 54.95 3ihf s SER 23 Cb -0.01 0.40 -0.19 0.00 0.10 0.00 0.00 66.02 66.32 3ihf s SER 23 CO 0.08 -0.87 1.56 -0.25 0.98 0.00 0.00 173.24 174.73 3ihf h TRP 24 N 2.60 -0.89 -3.91 5.02 2.91 -1.94 -3.46 115.95 116.28 3ihf h TRP 24 Ca -0.34 -0.02 -0.69 0.00 1.13 0.00 0.00 58.89 58.97 3ihf h TRP 24 Cb 1.24 0.29 -0.22 0.00 -0.51 0.00 0.00 29.16 29.97 3ihf h TRP 24 CO 0.37 -0.54 -0.86 0.45 -1.03 0.00 0.00 178.44 176.83 3ihf s SER 25 N -4.38 3.36 0.09 2.65 0.15 -1.26 -4.92 113.70 109.39 3ihf s SER 25 Ca -0.18 -0.72 0.04 0.00 0.70 0.00 0.00 55.95 55.79 3ihf s SER 25 Cb 0.03 -0.25 0.24 0.00 -1.71 0.00 0.00 66.02 64.33 3ihf s SER 25 CO 0.60 0.18 1.03 0.00 1.20 0.00 0.00 173.24 176.26 3ihf n GLN 26 N 0.94 0.03 -1.78 5.44 10.64 -1.26 -0.95 117.38 130.44 3ihf n GLN 26 Ca -0.18 0.44 0.02 0.00 -1.83 0.00 0.00 57.00 55.46 3ihf n GLN 26 Cb 0.53 -1.73 0.04 0.00 -0.86 0.00 0.00 30.24 28.22 3ihf n GLN 26 CO 0.00 0.00 0.00 1.97 -1.83 0.00 0.00 177.06 177.20 3ihf n PHE 27 N -1.59 0.40 1.15 2.61 -1.74 -1.26 -4.92 117.46 112.11 3ihf n PHE 27 Ca -0.00 -1.05 0.13 0.00 -0.56 0.00 0.00 57.45 55.97 3ihf n PHE 27 Cb 0.14 -0.18 0.41 0.00 1.52 0.00 0.00 39.48 41.36 3ihf n PHE 27 CO 0.00 0.00 0.00 -1.13 -0.56 0.00 0.00 176.76 175.07 3ihf n SER 28 N 0.05 0.56 -4.56 5.98 3.41 -0.13 -5.17 113.62 113.77 3ihf n SER 28 Ca 0.09 -0.38 -0.26 0.00 -0.26 0.00 0.00 58.87 58.06 3ihf n SER 28 Cb 1.02 0.05 -0.05 0.00 -0.26 0.00 0.00 64.21 64.97 3ihf n SER 28 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3ihf s ASP 29 N -2.76 4.76 0.25 4.04 1.11 -1.26 -4.97 116.67 117.84 3ihf s ASP 29 Ca 0.19 -0.18 0.08 0.00 0.18 0.00 0.00 52.55 52.82 3ihf s ASP 29 Cb 0.19 -2.55 -0.04 0.00 1.07 0.00 0.00 42.92 41.59 3ihf s ASP 29 CO 0.58 -3.02 0.07 -0.94 1.18 0.00 0.00 175.17 173.05 3ihf s SER 73 N 9.17 4.93 0.00 0.27 1.04 -1.26 -5.26 113.70 122.58 3ihf s SER 73 Ca 0.78 -0.48 0.00 0.00 0.48 0.00 0.00 55.95 56.73 3ihf s SER 73 Cb -0.10 -1.07 0.00 0.00 0.10 0.00 0.00 66.02 64.95 3ihf s SER 73 CO 0.07 -0.01 0.34 -0.24 0.98 0.00 0.00 173.24 174.38 3ihf n SER 74 N -0.93 0.00 0.00 7.02 2.88 -1.26 -5.01 113.62 116.32 3ihf n SER 74 Ca -0.07 0.34 0.00 0.00 -1.33 0.00 0.00 58.87 57.80 3ihf n SER 74 Cb 0.58 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.04 3ihf n SER 74 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 3ihf n LEU 75 N -0.63 0.00 -0.01 2.46 0.00 -1.26 -4.97 117.00 112.60 3ihf n LEU 75 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 56.01 56.09 3ihf n LEU 75 Cb 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 43.42 43.30 3ihf n LEU 75 CO 0.00 0.00 -0.56 0.47 0.00 0.00 0.00 177.39 177.30 3ihf n ASP 76 N 0.00 1.23 -4.55 1.96 10.43 -1.26 -4.79 116.55 119.57 3ihf n ASP 76 Ca 0.00 -0.18 -0.36 0.00 2.57 0.00 0.00 54.79 56.82 3ihf n ASP 76 Cb 0.00 1.58 -0.11 0.00 1.84 0.00 0.00 41.12 44.43 3ihf n ASP 76 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 3ihf s ALA 77 N -2.97 3.33 0.00 2.24 0.00 -1.26 -5.05 121.76 118.04 3ihf s ALA 77 Ca -0.03 -0.97 0.00 0.00 0.00 0.00 0.00 51.96 50.95 3ihf s ALA 77 Cb 0.10 -2.09 0.00 0.00 0.00 0.00 0.00 23.12 21.13 3ihf s ALA 77 CO 0.66 -0.24 0.00 0.54 0.00 0.00 0.00 175.76 176.72 3ihf n ARG 78 N 4.41 -1.10 0.00 0.00 3.00 -1.26 -5.15 116.66 116.56 3ihf n ARG 78 Ca -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.68 3ihf n ARG 78 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.98 3ihf n ARG 78 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 3ihf n GLU 79 N 0.00 0.00 -4.22 5.56 4.71 -1.26 -5.20 120.64 120.23 3ihf n GLU 79 Ca 0.00 0.00 -0.18 0.00 -0.01 0.00 0.00 57.16 56.97 3ihf n GLU 79 Cb 0.00 0.00 -0.07 0.00 -1.01 0.00 0.00 31.44 30.36 3ihf n GLU 79 CO 0.00 0.00 0.00 0.14 0.09 0.00 0.00 177.13 177.36 3ihf s VAL 80 N 0.00 0.00 0.02 2.62 -7.23 -1.26 -5.16 120.40 109.39 3ihf s VAL 80 Ca 0.00 -1.85 -0.15 0.00 -1.81 0.00 0.00 61.98 58.17 3ihf s VAL 80 Cb 0.00 -2.57 -0.08 0.00 0.56 0.00 0.00 36.38 34.29 3ihf s VAL 80 CO 0.00 0.00 1.20 -0.29 -0.31 0.00 0.00 175.10 175.70 3ihf h ILE 81 N 2.11 0.00 -4.12 -0.62 2.10 -2.03 -3.48 117.51 111.47 3ihf h ILE 81 Ca -0.26 -0.01 -0.66 0.00 1.08 0.00 0.00 64.86 65.01 3ihf h ILE 81 Cb 1.23 0.00 -0.24 0.00 -1.09 0.00 0.00 36.82 36.72 3ihf h ILE 81 CO 0.37 0.00 -0.86 -2.16 -1.08 0.00 0.00 178.15 174.41 3ihf s PRO 82 N -4.11 1.53 0.10 2.19 0.04 -1.26 -3.69 135.00 129.79 3ihf s PRO 82 Ca -0.08 -1.16 -0.15 0.00 0.04 0.00 0.00 61.00 59.65 3ihf s PRO 82 Cb 0.01 -1.81 -0.09 0.00 0.04 0.00 0.00 34.50 32.66 3ihf s PRO 82 CO 0.23 0.45 1.42 1.98 0.04 0.00 0.00 177.00 181.12 3ihf h MET 83 N 4.44 0.67 0.00 4.56 4.05 -2.00 -3.02 114.93 123.63 3ihf h MET 83 Ca -0.47 -0.34 -0.06 0.00 -0.28 0.00 0.00 59.70 58.54 3ihf h MET 83 Cb 1.16 0.01 -0.01 0.00 -0.80 0.00 0.00 31.60 31.96 3ihf h MET 83 CO 0.42 0.95 -0.30 0.00 0.23 0.00 0.00 176.91 178.21 3ihf h ALA 84 N 0.71 1.18 0.07 0.39 0.00 -1.99 -0.44 119.26 119.17 3ihf h ALA 84 Ca 0.05 -0.27 -0.24 0.00 0.00 0.00 0.00 54.91 54.45 3ihf h ALA 84 Cb 0.81 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 3ihf h ALA 84 CO 0.06 0.37 -1.10 0.00 0.00 0.00 0.00 179.25 178.59 3ihf h ALA 85 N 1.70 0.25 -0.33 0.00 0.00 -1.96 -2.71 119.26 116.22 3ihf h ALA 85 Ca -0.00 -0.85 -0.06 0.00 0.00 0.00 0.00 54.91 53.99 3ihf h ALA 85 Cb 0.68 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 3ihf h ALA 85 CO 0.04 1.03 -0.03 0.28 0.00 0.00 0.00 179.25 180.56 3ihf h VAL 86 N 0.07 1.27 -0.76 0.00 2.07 -1.38 -2.67 116.25 114.85 3ihf h VAL 86 Ca -0.08 -1.03 -0.06 0.00 0.82 0.00 0.00 66.70 66.35 3ihf h VAL 86 Cb 1.82 1.28 -0.03 0.00 -1.52 0.00 0.00 31.29 32.83 3ihf h VAL 86 CO 0.17 0.34 0.26 0.11 0.02 0.00 0.00 177.57 178.47 3ihf h LYS 87 N 0.40 1.17 -0.05 1.57 1.57 -1.14 0.13 116.57 120.21 3ihf h LYS 87 Ca 0.09 -0.24 -0.01 0.00 -1.87 0.00 0.00 60.65 58.62 3ihf h LYS 87 Cb 0.50 -0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.63 3ihf h LYS 87 CO 0.02 0.98 0.01 0.37 -0.57 0.00 0.00 179.45 180.26 3ihf h GLN 88 N 1.13 0.08 -0.83 3.15 5.75 -1.49 -2.26 115.11 120.64 3ihf h GLN 88 Ca 0.25 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.72 3ihf h GLN 88 Cb 0.28 -0.01 -0.04 0.00 1.07 0.00 0.00 27.48 28.78 3ihf h GLN 88 CO -0.01 0.33 0.49 0.00 -2.65 0.00 0.00 178.83 176.99 3ihf h ALA 89 N 0.75 1.30 -0.21 3.38 0.00 -1.33 -1.57 119.26 121.57 3ihf h ALA 89 Ca 0.01 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 3ihf h ALA 89 Cb 0.29 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 3ihf h ALA 89 CO 0.00 0.60 0.02 1.25 0.00 0.00 0.00 179.25 181.12 3ihf h LEU 90 N 1.15 0.34 -0.52 0.00 5.85 -0.97 0.13 115.31 121.29 3ihf h LEU 90 Ca 0.30 -0.28 0.09 0.00 0.84 0.00 0.00 57.88 58.83 3ihf h LEU 90 Cb -0.03 -0.09 -0.11 0.00 0.37 0.00 0.00 40.66 40.80 3ihf h LEU 90 CO -0.05 0.54 -0.34 0.03 -0.34 0.00 0.00 178.44 178.28 3ihf h ARG 91 N 0.14 -0.19 -0.32 1.25 3.08 -1.14 0.24 114.38 117.44 3ihf h ARG 91 Ca 0.06 0.01 -0.06 0.00 0.07 0.00 0.00 59.98 60.07 3ihf h ARG 91 Cb 0.35 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.43 3ihf h ARG 91 CO 0.01 -0.13 -0.02 0.93 -1.07 0.00 0.00 179.97 179.69 3ihf h GLU 92 N -0.20 0.58 -0.70 0.04 5.08 -1.24 -1.28 114.58 116.87 3ihf h GLU 92 Ca 0.21 -0.20 -0.06 0.00 -1.00 0.00 0.00 59.36 58.32 3ihf h GLU 92 Cb 0.55 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.72 3ihf h GLU 92 CO -0.63 0.73 0.21 0.00 -1.00 0.00 0.00 179.01 178.32 3ihf h ALA 93 N 0.83 1.06 -0.57 3.43 0.00 -0.73 -0.12 119.26 123.16 3ihf h ALA 93 Ca 0.09 -0.22 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 3ihf h ALA 93 Cb 0.48 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3ihf h ALA 93 CO 0.02 0.64 0.05 0.78 0.00 0.00 0.00 179.25 180.74 3ihf h GLY 94 N 1.08 1.03 0.77 0.00 0.00 -0.42 0.28 103.07 105.82 3ihf h GLY 94 Ca 0.23 -0.69 -0.04 0.00 0.00 0.00 0.00 47.33 46.83 3ihf h GLY 94 CO -0.01 0.64 -0.05 -0.55 0.00 0.00 0.00 176.54 176.58 3ihf h ASP 95 N 0.89 0.33 -0.49 0.19 3.32 -0.66 -2.13 116.42 117.87 3ihf h ASP 95 Ca 0.17 -0.38 0.06 0.00 0.02 0.00 0.00 57.03 56.91 3ihf h ASP 95 Cb 0.46 -0.09 -0.05 0.00 0.22 0.00 0.00 39.33 39.86 3ihf h ASP 95 CO 0.02 0.63 0.20 -0.33 -1.72 0.00 0.00 179.24 178.04 3ihf h GLU 96 N 0.03 0.38 -0.63 3.56 4.39 -0.88 -0.68 114.58 120.75 3ihf h GLU 96 Ca 0.04 -0.02 0.08 0.00 0.34 0.00 0.00 59.36 59.80 3ihf h GLU 96 Cb 0.49 -0.09 -0.06 0.00 -0.10 0.00 0.00 28.75 28.99 3ihf h GLU 96 CO 0.02 0.25 0.30 0.35 -1.16 0.00 0.00 179.01 178.77 3ihf h PHE 97 N 0.39 0.53 -0.32 4.33 3.04 -0.92 -1.82 116.94 122.17 3ihf h PHE 97 Ca 0.23 0.03 -0.16 0.00 3.98 0.00 0.00 57.97 62.04 3ihf h PHE 97 Cb 0.21 -0.14 -0.01 0.00 2.56 0.00 0.00 35.95 38.57 3ihf h PHE 97 CO -0.14 0.20 -0.44 1.49 -2.02 0.00 0.00 178.31 177.40 3ihf h GLU 98 N 0.53 0.83 -0.26 1.11 4.81 -1.00 -2.31 114.58 118.29 3ihf h GLU 98 Ca 0.30 -0.46 0.00 0.00 -0.13 0.00 0.00 59.36 59.07 3ihf h GLU 98 Cb 0.30 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.70 3ihf h GLU 98 CO -0.25 1.10 0.17 -0.07 -0.73 0.00 0.00 179.01 179.23 3ihf h LEU 99 N 0.66 0.30 0.05 1.64 3.38 -1.02 -3.32 115.31 117.01 3ihf h LEU 99 Ca 0.04 -0.01 -0.31 0.00 0.09 0.00 0.00 57.88 57.70 3ihf h LEU 99 Cb 1.02 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.66 3ihf h LEU 99 CO 0.10 0.23 -1.70 -0.09 0.09 0.00 0.00 178.44 177.07 3ihf h ARG 100 N 0.36 0.11 -2.50 1.13 9.65 -1.07 -3.41 114.38 118.64 3ihf h ARG 100 Ca 0.10 -0.18 -0.62 0.00 -1.10 0.00 0.00 59.98 58.18 3ihf h ARG 100 Cb -0.03 0.07 -0.41 0.00 -1.39 0.00 0.00 29.97 28.20 3ihf h ARG 100 CO -0.02 0.80 -0.52 0.66 2.80 0.00 0.00 179.97 183.69 3ihf n TYR 101 N -3.24 3.53 -0.32 2.20 4.01 -0.89 -4.90 117.16 117.55 3ihf n TYR 101 Ca -0.19 -4.15 0.19 0.00 -0.16 0.00 0.00 57.90 53.59 3ihf n TYR 101 Cb 1.04 -0.62 0.38 0.00 -0.31 0.00 0.00 39.34 39.83 3ihf n TYR 101 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3ihf h ARG 102 N 4.60 0.11 1.00 -0.72 3.08 -1.80 -3.27 114.38 117.39 3ihf h ARG 102 Ca 0.19 -0.01 -0.05 0.00 0.07 0.00 0.00 59.98 60.18 3ihf h ARG 102 Cb 0.69 -0.03 0.01 0.00 0.08 0.00 0.00 29.97 30.72 3ihf h ARG 102 CO 0.82 0.07 -0.48 0.07 -1.07 0.00 0.00 179.97 179.39 3ihf h ARG 103 N 0.11 -1.30 -6.05 0.04 0.11 -1.93 -3.49 114.38 101.87 3ihf h ARG 103 Ca 0.66 0.09 -0.64 0.00 0.10 0.00 0.00 59.98 60.19 3ihf h ARG 103 Cb 1.49 0.30 0.13 0.00 1.11 0.00 0.00 29.97 33.00 3ihf h ARG 103 CO -0.76 -0.87 -0.65 0.00 0.10 0.00 0.00 179.97 177.80 3ihf n ALA 104 N -2.68 -2.67 0.00 0.08 0.00 -1.24 -3.41 120.51 110.60 3ihf n ALA 104 Ca -0.17 0.29 0.00 0.00 0.00 0.00 0.00 53.44 53.56 3ihf n ALA 104 Cb 0.53 -1.59 0.00 0.00 0.00 0.00 0.00 19.45 18.39 3ihf n ALA 104 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3ihf n PHE 105 N -0.46 0.00 -0.32 0.00 3.72 -1.26 -4.86 117.46 114.27 3ihf n PHE 105 Ca 0.14 0.00 0.07 0.00 -0.05 0.00 0.00 57.45 57.62 3ihf n PHE 105 Cb 0.32 0.00 0.23 0.00 -0.94 0.00 0.00 39.48 39.10 3ihf n PHE 105 CO 0.00 0.00 0.00 0.77 -0.05 0.00 0.00 176.76 177.48 3ihf h SER 106 N 0.00 0.70 0.19 4.37 0.02 -1.95 3.61 113.55 120.48 3ihf h SER 106 Ca 0.00 0.07 -0.01 0.00 -0.84 0.00 0.00 61.79 61.01 3ihf h SER 106 Cb 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 62.49 3ihf h SER 106 CO 0.00 0.33 -0.09 0.44 -1.14 0.00 0.00 176.83 176.37 3ihf h ASP 107 N 0.77 -0.21 -0.14 3.07 3.45 -1.89 -1.76 116.42 119.70 3ihf h ASP 107 Ca 0.48 -0.07 0.00 0.00 0.43 0.00 0.00 57.03 57.87 3ihf h ASP 107 Cb 0.60 0.06 -0.01 0.00 -0.56 0.00 0.00 39.33 39.42 3ihf h ASP 107 CO -0.32 -0.07 0.09 -0.07 -1.57 0.00 0.00 179.24 177.30 3ihf h LEU 108 N -0.35 0.17 -0.44 1.55 4.07 -1.36 -1.90 115.31 117.04 3ihf h LEU 108 Ca -0.03 -0.03 -0.11 0.00 0.08 0.00 0.00 57.88 57.79 3ihf h LEU 108 Cb 0.27 -0.04 -0.01 0.00 1.08 0.00 0.00 40.66 41.96 3ihf h LEU 108 CO 0.04 0.15 -0.16 0.71 -1.08 0.00 0.00 178.44 178.10 3ihf h THR 109 N 0.17 1.27 0.00 0.22 1.35 0.66 -1.05 112.91 115.54 3ihf h THR 109 Ca 0.05 -1.30 -0.00 0.00 -0.55 0.00 0.00 66.41 64.61 3ihf h THR 109 Cb 0.01 1.18 -0.00 0.00 -1.73 0.00 0.00 68.15 67.61 3ihf h THR 109 CO -0.01 0.44 -0.01 0.28 -0.25 0.00 0.00 175.52 175.97 3ihf h SER 110 N 0.72 0.00 0.48 5.36 0.02 -1.33 0.66 113.55 119.46 3ihf h SER 110 Ca 0.11 0.00 -0.25 0.00 -0.84 0.00 0.00 61.79 60.80 3ihf h SER 110 Cb 0.72 0.00 0.01 0.00 0.14 0.00 0.00 62.40 63.26 3ihf h SER 110 CO 0.05 0.01 -1.11 -0.61 -1.14 0.00 0.00 176.83 174.04 3ihf h GLN 111 N 0.00 0.35 -0.00 3.45 4.15 -0.38 -3.26 115.11 119.41 3ihf h GLN 111 Ca -0.00 -0.47 -0.26 0.00 0.77 0.00 0.00 58.65 58.68 3ihf h GLN 111 Cb 0.17 0.16 0.02 0.00 0.21 0.00 0.00 27.48 28.04 3ihf h GLN 111 CO 0.00 1.17 -1.04 1.25 -1.93 0.00 0.00 178.83 178.29 3ihf h LEU 112 N 0.15 0.90 -3.47 -2.39 6.46 -0.75 -3.48 115.31 112.73 3ihf h LEU 112 Ca -0.11 -0.72 -0.39 0.00 -0.12 0.00 0.00 57.88 56.54 3ihf h LEU 112 Cb 1.79 -0.28 -0.00 0.00 -0.73 0.00 0.00 40.66 41.44 3ihf h LEU 112 CO 0.19 1.52 -0.79 1.57 -0.62 0.00 0.00 178.44 180.31 3ihf n HIS 113 N -3.85 -1.30 -2.19 1.25 -0.00 0.17 -4.76 115.22 104.55 3ihf n HIS 113 Ca -0.11 0.41 -0.42 0.00 -0.00 0.00 0.00 57.72 57.60 3ihf n HIS 113 Cb 0.88 -1.98 -0.03 0.00 -0.00 0.00 0.00 29.99 28.85 3ihf n HIS 113 CO 0.00 0.00 0.00 -1.50 -0.00 0.00 0.00 176.34 174.84 3ihf s ILE 114 N -3.13 3.18 0.37 3.57 2.07 -1.26 -4.99 121.20 121.02 3ihf s ILE 114 Ca 0.12 0.94 0.04 0.00 -1.41 0.00 0.00 60.65 60.35 3ihf s ILE 114 Cb -0.07 -3.60 -0.03 0.00 0.13 0.00 0.00 42.46 38.89 3ihf s ILE 114 CO 0.67 0.12 0.15 0.42 -1.91 0.00 0.00 174.94 174.40 3ihf s THR 115 N 0.35 0.48 0.20 4.00 -4.23 -1.26 -5.00 115.64 110.17 3ihf s THR 115 Ca 0.59 -2.00 0.24 0.00 -1.18 0.00 0.00 61.69 59.34 3ihf s THR 115 Cb -0.37 -2.42 0.24 0.00 1.34 0.00 0.00 72.50 71.29 3ihf s THR 115 CO 0.37 0.00 1.70 -0.65 -0.54 0.00 0.00 174.62 175.49 3ihf h PRO 116 N 1.94 0.00 0.00 3.99 0.11 -1.96 -1.99 132.00 134.09 3ihf h PRO 116 Ca -0.34 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.77 3ihf h PRO 116 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 3ihf h PRO 116 CO 0.53 0.00 -0.17 0.41 -0.21 0.00 0.00 178.00 178.57 3ihf n GLY 117 N -1.24 -1.63 3.76 -0.55 0.00 -1.26 -4.98 105.19 99.28 3ihf n GLY 117 Ca -0.02 -0.08 -0.40 0.00 0.00 0.00 0.00 46.02 45.52 3ihf n GLY 117 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3ihf s THR 118 N -3.12 3.46 0.30 2.61 2.01 -0.75 -5.03 115.64 115.12 3ihf s THR 118 Ca 0.09 1.46 0.07 0.00 0.31 0.00 0.00 61.69 63.62 3ihf s THR 118 Cb 0.12 -3.92 -0.03 0.00 0.01 0.00 0.00 72.50 68.68 3ihf s THR 118 CO 0.63 0.34 0.31 0.00 -0.69 0.00 0.00 174.62 175.21 3ihf s ALA 119 N -1.18 3.87 0.19 7.40 0.00 -1.26 -4.95 121.76 125.83 3ihf s ALA 119 Ca 0.45 -1.50 -0.14 0.00 0.00 0.00 0.00 51.96 50.77 3ihf s ALA 119 Cb -0.32 -1.38 0.19 0.00 0.00 0.00 0.00 23.12 21.61 3ihf s ALA 119 CO 0.41 0.09 1.67 -0.92 0.00 0.00 0.00 175.76 177.01 3ihf h TYR 120 N 1.22 -0.08 -0.98 0.00 3.20 -1.98 -2.76 116.97 115.59 3ihf h TYR 120 Ca -0.47 0.04 0.24 0.00 3.14 0.00 0.00 58.73 61.68 3ihf h TYR 120 Cb 1.25 0.11 -0.18 0.00 1.54 0.00 0.00 36.73 39.45 3ihf h TYR 120 CO 0.50 -0.14 -0.07 1.96 -1.64 0.00 0.00 178.16 178.77 3ihf h GLN 121 N 0.09 0.01 -0.44 1.82 4.20 -1.98 0.14 115.11 118.95 3ihf h GLN 121 Ca 0.25 -0.00 -0.11 0.00 0.06 0.00 0.00 58.65 58.86 3ihf h GLN 121 Cb 0.39 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.15 3ihf h GLN 121 CO -0.44 0.01 -0.14 0.77 -0.67 0.00 0.00 178.83 178.35 3ihf h SER 122 N 0.01 0.88 -0.13 1.46 0.02 -1.90 -1.02 113.55 112.86 3ihf h SER 122 Ca 0.55 -0.38 0.00 0.00 -0.84 0.00 0.00 61.79 61.12 3ihf h SER 122 Cb 1.03 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 63.32 3ihf h SER 122 CO -0.95 1.06 0.08 0.15 -1.14 0.00 0.00 176.83 176.03 3ihf h PHE 123 N 0.70 0.14 -0.89 3.45 3.57 -1.21 -2.68 116.94 120.02 3ihf h PHE 123 Ca 0.11 0.00 0.10 0.00 3.53 0.00 0.00 57.97 61.71 3ihf h PHE 123 Cb 0.69 -0.05 -0.07 0.00 2.79 0.00 0.00 35.95 39.32 3ihf h PHE 123 CO 0.05 0.09 0.58 1.49 -2.23 0.00 0.00 178.31 178.29 3ihf h GLU 124 N 0.16 0.83 -0.24 1.11 4.81 -0.59 -1.21 114.58 119.46 3ihf h GLU 124 Ca 0.05 -0.05 -0.09 0.00 -0.13 0.00 0.00 59.36 59.14 3ihf h GLU 124 Cb -0.01 -0.19 -0.00 0.00 0.63 0.00 0.00 28.75 29.18 3ihf h GLU 124 CO -0.02 0.55 -0.19 0.37 -0.73 0.00 0.00 179.01 178.99 3ihf h GLN 125 N 0.86 0.56 -0.37 1.92 4.15 -1.13 -1.33 115.11 119.78 3ihf h GLN 125 Ca 0.42 -0.28 -0.04 0.00 0.77 0.00 0.00 58.65 59.53 3ihf h GLN 125 Cb 0.45 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.13 3ihf h GLN 125 CO -0.18 0.86 0.08 0.28 -1.93 0.00 0.00 178.83 177.93 3ihf h VAL 126 N 0.27 1.23 -0.50 2.39 2.07 -1.24 -3.26 116.25 117.21 3ihf h VAL 126 Ca 0.04 -0.79 -0.10 0.00 0.82 0.00 0.00 66.70 66.67 3ihf h VAL 126 Cb 0.73 1.04 -0.02 0.00 -1.52 0.00 0.00 31.29 31.53 3ihf h VAL 126 CO 0.05 0.27 -0.07 0.58 0.02 0.00 0.00 177.57 178.42 3ihf h VAL 127 N 0.45 1.26 -1.15 2.57 2.07 -1.19 -2.21 116.25 118.05 3ihf h VAL 127 Ca 0.11 -1.17 0.32 0.00 0.82 0.00 0.00 66.70 66.78 3ihf h VAL 127 Cb 0.32 0.95 -0.07 0.00 -1.52 0.00 0.00 31.29 30.98 3ihf h VAL 127 CO 0.00 0.41 0.80 0.78 0.02 0.00 0.00 177.57 179.58 3ihf h ASN 128 N 0.82 0.15 -0.35 0.57 -0.26 -1.28 0.11 115.58 115.33 3ihf h ASN 128 Ca 0.14 0.03 -0.14 0.00 -0.56 0.00 0.00 56.30 55.77 3ihf h ASN 128 Cb 0.59 0.01 -0.01 0.00 -1.06 0.00 0.00 38.32 37.85 3ihf h ASN 128 CO 0.04 0.02 -0.31 -0.33 -1.06 0.00 0.00 177.43 175.79 3ihf h GLU 129 N 0.12 0.87 -0.51 0.81 4.39 -1.44 -2.43 114.58 116.41 3ihf h GLU 129 Ca 0.58 -0.41 0.12 0.00 0.34 0.00 0.00 59.36 60.00 3ihf h GLU 129 Cb 2.05 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 30.66 3ihf h GLU 129 CO -0.11 1.06 0.35 -0.07 -1.16 0.00 0.00 179.01 179.08 3ihf h LEU 130 N 0.74 0.12 -3.73 1.33 4.07 -1.01 -1.58 115.31 115.25 3ihf h LEU 130 Ca 0.08 0.00 -0.22 0.00 0.08 0.00 0.00 57.88 57.82 3ihf h LEU 130 Cb 0.87 -0.02 -0.13 0.00 1.08 0.00 0.00 40.66 42.46 3ihf h LEU 130 CO 0.08 0.07 0.27 0.49 -1.08 0.00 0.00 178.44 178.26 3ihf n PHE 131 N -4.43 2.41 -0.35 1.13 3.72 -0.95 -4.70 117.46 114.29 3ihf n PHE 131 Ca 0.09 -1.23 -0.03 0.00 -0.05 0.00 0.00 57.45 56.23 3ihf n PHE 131 Cb 0.49 -0.68 0.10 0.00 -0.94 0.00 0.00 39.48 38.44 3ihf n PHE 131 CO 0.00 0.00 0.00 0.07 -0.05 0.00 0.00 176.76 176.78 3ihf h ARG 132 N 2.57 1.24 -0.50 -1.08 0.11 -0.87 -1.30 114.38 114.54 3ihf h ARG 132 Ca 0.27 -0.08 0.00 0.00 0.10 0.00 0.00 59.98 60.27 3ihf h ARG 132 Cb 2.32 -0.27 0.00 0.00 1.11 0.00 0.00 29.97 33.12 3ihf h ARG 132 CO 0.73 0.83 0.00 -0.25 0.10 0.00 0.00 179.97 181.38 3ihf n ASP 133 N -4.42 1.29 0.00 0.08 8.00 -1.26 -5.03 116.55 115.21 3ihf n ASP 133 Ca 0.11 -2.08 0.00 0.00 0.71 0.00 0.00 54.79 53.52 3ihf n ASP 133 Cb 0.02 -0.30 0.00 0.00 -0.02 0.00 0.00 41.12 40.83 3ihf n ASP 133 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3ihf n GLY 134 N 0.45 0.76 3.88 0.44 0.00 -0.49 -5.02 105.19 105.21 3ihf n GLY 134 Ca 0.05 -2.11 -0.33 0.00 0.00 0.00 0.00 46.02 43.63 3ihf n GLY 134 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3ihf s VAL 135 N -1.29 5.29 0.37 1.61 1.01 -1.26 -4.69 120.40 121.44 3ihf s VAL 135 Ca 0.00 -0.21 -0.14 0.00 0.00 0.00 0.00 61.98 61.64 3ihf s VAL 135 Cb 0.00 -3.46 0.05 0.00 0.00 0.00 0.00 36.38 32.97 3ihf s VAL 135 CO 0.00 0.33 0.74 -0.46 0.00 0.00 0.00 175.10 175.71 3ihf n ASN 136 N 1.00 -2.16 0.08 3.32 6.94 -1.26 -5.04 115.26 118.14 3ihf n ASN 136 Ca -0.11 -2.53 -0.06 0.00 -0.02 0.00 0.00 54.58 51.86 3ihf n ASN 136 Cb 0.53 3.60 -0.06 0.00 -2.36 0.00 0.00 39.78 41.49 3ihf n ASN 136 CO 0.00 0.00 0.00 -0.50 -1.03 0.00 0.00 177.26 175.73 3ihf h TRP 137 N 1.94 0.00 -0.73 -2.53 4.06 -1.99 -2.59 115.95 114.11 3ihf h TRP 137 Ca -0.32 0.00 0.01 0.00 2.06 0.00 0.00 58.89 60.64 3ihf h TRP 137 Cb 1.17 0.00 -0.04 0.00 -1.00 0.00 0.00 29.16 29.30 3ihf h TRP 137 CO 0.00 0.91 0.48 0.78 -3.56 0.00 0.00 178.44 177.06 3ihf h GLY 138 N 2.77 1.03 1.15 1.49 0.00 -1.99 -1.60 103.07 105.92 3ihf h GLY 138 Ca -0.01 -0.38 -0.06 0.00 0.00 0.00 0.00 47.33 46.87 3ihf h GLY 138 CO 0.12 0.37 0.16 0.00 0.00 0.00 0.00 176.54 177.20 3ihf h ALA 139 N 1.27 1.03 -0.78 3.60 0.00 -1.91 -0.74 119.26 121.73 3ihf h ALA 139 Ca 0.27 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 3ihf h ALA 139 Cb -0.11 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.38 3ihf h ALA 139 CO -0.06 0.64 0.33 0.82 0.00 0.00 0.00 179.25 180.98 3ihf h ILE 140 N 1.00 1.26 -0.23 0.00 2.04 -1.41 0.72 117.51 120.89 3ihf h ILE 140 Ca 0.21 -0.79 -0.13 0.00 1.00 0.00 0.00 64.86 65.15 3ihf h ILE 140 Cb 0.35 0.31 -0.01 0.00 -0.74 0.00 0.00 36.82 36.73 3ihf h ILE 140 CO 0.00 0.32 -0.39 0.58 0.00 0.00 0.00 178.15 178.66 3ihf h VAL 141 N 1.13 1.30 -0.31 1.67 2.07 -1.11 -2.39 116.25 118.60 3ihf h VAL 141 Ca 0.26 -1.55 -0.13 0.00 0.82 0.00 0.00 66.70 66.11 3ihf h VAL 141 Cb 0.19 1.55 -0.01 0.00 -1.52 0.00 0.00 31.29 31.50 3ihf h VAL 141 CO -0.02 0.49 -0.33 0.00 0.02 0.00 0.00 177.57 177.72 3ihf h ALA 142 N 1.13 0.85 0.02 1.67 0.00 -0.83 -1.30 119.26 120.80 3ihf h ALA 142 Ca 0.04 -0.41 0.02 0.00 0.00 0.00 0.00 54.91 54.56 3ihf h ALA 142 Cb 0.88 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.52 3ihf h ALA 142 CO 0.08 0.64 -0.15 0.35 0.00 0.00 0.00 179.25 180.16 3ihf h PHE 143 N 0.57 -0.38 -0.74 0.00 3.57 -0.69 -0.46 116.94 118.80 3ihf h PHE 143 Ca 0.06 0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.62 3ihf h PHE 143 Cb 0.84 0.17 -0.05 0.00 2.79 0.00 0.00 35.95 39.70 3ihf h PHE 143 CO 0.04 -0.22 0.45 0.74 -2.23 0.00 0.00 178.31 177.09 3ihf h PHE 144 N -0.26 0.84 -0.54 0.41 0.04 -1.31 -2.46 116.94 113.66 3ihf h PHE 144 Ca 0.04 0.02 -0.05 0.00 2.80 0.00 0.00 57.97 60.79 3ihf h PHE 144 Cb 0.31 -0.27 -0.03 0.00 2.20 0.00 0.00 35.95 38.16 3ihf h PHE 144 CO -0.19 0.45 0.15 0.77 -0.60 0.00 0.00 178.31 178.89 3ihf h SER 145 N 0.86 0.76 0.06 2.17 0.02 -1.10 0.51 113.55 116.84 3ihf h SER 145 Ca 0.31 -0.13 0.01 0.00 -0.84 0.00 0.00 61.79 61.14 3ihf h SER 145 Cb 0.08 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 62.41 3ihf h SER 145 CO -0.14 0.74 -0.11 0.15 -1.14 0.00 0.00 176.83 176.33 3ihf h PHE 146 N 0.79 -0.28 -0.08 3.45 3.57 -0.79 -0.40 116.94 123.20 3ihf h PHE 146 Ca 0.18 0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.72 3ihf h PHE 146 Cb 0.27 0.12 -0.04 0.00 2.79 0.00 0.00 35.95 39.09 3ihf h PHE 146 CO 0.02 -0.17 -0.13 0.78 -2.23 0.00 0.00 178.31 176.58 3ihf h GLY 147 N -0.22 -0.09 -0.43 2.40 0.00 -1.27 -0.52 103.07 102.94 3ihf h GLY 147 Ca 0.02 0.16 0.12 0.00 0.00 0.00 0.00 47.33 47.63 3ihf h GLY 147 CO -0.07 -0.13 -0.28 -1.33 0.00 0.00 0.00 176.54 174.73 3ihf h GLY 148 N -0.18 0.12 1.43 4.60 0.00 -0.81 -1.74 103.07 106.49 3ihf h GLY 148 Ca 0.07 0.36 -0.11 0.00 0.00 0.00 0.00 47.33 47.66 3ihf h GLY 148 CO -0.19 -0.23 -0.24 0.00 0.00 0.00 0.00 176.54 175.88 3ihf h ALA 149 N 1.27 0.96 -0.42 3.60 0.00 -0.54 -1.37 119.26 122.75 3ihf h ALA 149 Ca 0.27 -0.37 -0.08 0.00 0.00 0.00 0.00 54.91 54.74 3ihf h ALA 149 Cb 0.54 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 3ihf h ALA 149 CO -0.70 0.61 -0.08 -0.07 0.00 0.00 0.00 179.25 179.01 3ihf h LEU 150 N 0.57 0.70 0.70 0.00 4.07 -0.84 -2.07 115.31 118.44 3ihf h LEU 150 Ca 0.08 -0.19 -0.03 0.00 0.08 0.00 0.00 57.88 57.82 3ihf h LEU 150 Cb 0.72 -0.19 -0.01 0.00 1.08 0.00 0.00 40.66 42.27 3ihf h LEU 150 CO 0.06 0.82 -0.45 0.00 -1.08 0.00 0.00 178.44 177.78 3ihf h VAL 152 N -1.09 0.41 -0.69 0.00 2.07 -1.23 -1.35 116.25 114.37 3ihf h VAL 152 Ca -0.09 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.54 3ihf h VAL 152 Cb 0.89 0.41 -0.08 0.00 -1.52 0.00 0.00 31.29 30.99 3ihf h VAL 152 CO 0.07 0.00 0.28 -0.08 0.02 0.00 0.00 177.57 177.86 3ihf h GLU 153 N -0.43 0.45 -0.63 1.57 4.57 -1.43 -0.18 114.58 118.50 3ihf h GLU 153 Ca 0.05 -0.03 0.05 0.00 -1.18 0.00 0.00 59.36 58.25 3ihf h GLU 153 Cb 0.49 -0.10 -0.05 0.00 -0.16 0.00 0.00 28.75 28.93 3ihf h GLU 153 CO -0.20 0.30 0.35 0.77 -1.18 0.00 0.00 179.01 179.05 3ihf h SER 154 N 0.46 0.54 -0.46 1.04 0.02 -0.82 0.30 113.55 114.63 3ihf h SER 154 Ca 0.36 0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 61.32 3ihf h SER 154 Cb 0.47 -0.08 -0.02 0.00 0.14 0.00 0.00 62.40 62.91 3ihf h SER 154 CO -0.34 0.36 0.24 0.58 -1.14 0.00 0.00 176.83 176.53 3ihf h VAL 155 N 0.67 1.17 -0.96 2.27 2.07 -0.42 0.19 116.25 121.24 3ihf h VAL 155 Ca 0.27 -0.45 0.08 0.00 0.82 0.00 0.00 66.70 67.42 3ihf h VAL 155 Cb 0.14 0.63 -0.07 0.00 -1.52 0.00 0.00 31.29 30.46 3ihf h VAL 155 CO -0.16 0.18 0.61 -0.78 0.02 0.00 0.00 177.57 177.44 3ihf h ASP 156 N 0.60 0.94 -0.34 0.57 1.82 -0.62 0.54 116.42 119.93 3ihf h ASP 156 Ca 0.16 0.02 0.00 0.00 -0.39 0.00 0.00 57.03 56.82 3ihf h ASP 156 Cb 0.07 -0.17 0.00 0.00 0.68 0.00 0.00 39.33 39.91 3ihf h ASP 156 CO -0.02 0.58 0.00 0.29 -1.61 0.00 0.00 179.24 178.47 3ihf n LYS 157 N -4.57 1.85 -2.33 0.28 5.02 0.06 -4.94 118.16 113.53 3ihf n LYS 157 Ca 0.15 -1.25 -0.04 0.00 -2.02 0.00 0.00 58.31 55.15 3ihf n LYS 157 Cb 0.23 -1.30 0.00 0.00 -0.02 0.00 0.00 35.03 33.94 3ihf n LYS 157 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 3ihf n GLU 158 N 0.50 -0.76 -2.57 1.97 -0.58 0.18 -4.95 120.64 114.43 3ihf n GLU 158 Ca 0.12 0.16 -0.17 0.00 -0.42 0.00 0.00 57.16 56.85 3ihf n GLU 158 Cb 0.31 -3.55 0.02 0.00 -0.57 0.00 0.00 31.44 27.65 3ihf n GLU 158 CO 0.00 0.00 0.00 -1.33 -0.48 0.00 0.00 177.13 175.32 3ihf n MET 159 N -1.33 2.20 0.21 3.49 2.81 0.58 -4.87 117.12 120.23 3ihf n MET 159 Ca -0.02 -3.82 0.15 0.00 -1.81 0.00 0.00 57.70 52.20 3ihf n MET 159 Cb 0.52 -1.71 0.63 0.00 -0.71 0.00 0.00 33.22 31.95 3ihf n MET 159 CO 0.00 0.00 0.00 0.37 1.51 0.00 0.00 175.97 177.85 3ihf h GLN 160 N 2.78 0.00 0.00 0.03 4.15 -1.85 -1.31 115.11 118.91 3ihf h GLN 160 Ca 0.08 0.00 -0.00 0.00 0.77 0.00 0.00 58.65 59.50 3ihf h GLN 160 Cb 1.08 0.00 -0.00 0.00 0.21 0.00 0.00 27.48 28.77 3ihf h GLN 160 CO 0.64 0.00 -0.02 -0.24 -1.93 0.00 0.00 178.83 177.29 3ihf h VAL 161 N 0.00 0.08 0.00 2.39 3.04 -1.93 -2.26 116.25 117.56 3ihf h VAL 161 Ca 0.10 -0.27 -0.09 0.00 -1.01 0.00 0.00 66.70 65.43 3ihf h VAL 161 Cb 1.22 1.25 -0.01 0.00 -2.01 0.00 0.00 31.29 31.73 3ihf h VAL 161 CO -0.00 0.01 -0.43 -0.07 -1.01 0.00 0.00 177.57 176.08 3ihf h LEU 162 N 0.00 0.00 0.00 3.16 3.38 -1.63 -3.32 115.31 116.90 3ihf h LEU 162 Ca -0.00 0.00 0.03 0.00 0.09 0.00 0.00 57.88 58.00 3ihf h LEU 162 Cb 0.25 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 40.94 3ihf h LEU 162 CO 0.00 0.43 -0.37 0.58 0.09 0.00 0.00 178.44 179.17 3ihf h VAL 163 N 0.00 0.22 0.00 1.22 2.07 -1.58 0.50 116.25 118.68 3ihf h VAL 163 Ca -0.00 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.46 3ihf h VAL 163 Cb 1.26 0.22 -0.01 0.00 -1.52 0.00 0.00 31.29 31.24 3ihf h VAL 163 CO 0.06 0.00 -0.26 0.28 0.02 0.00 0.00 177.57 177.66 3ihf h SER 164 N -0.53 0.00 0.51 0.57 0.02 -1.78 -0.66 113.55 111.69 3ihf h SER 164 Ca 0.05 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.98 3ihf h SER 164 Cb 0.61 0.00 0.01 0.00 0.14 0.00 0.00 62.40 63.16 3ihf h SER 164 CO -0.29 0.26 -0.25 0.03 -1.14 0.00 0.00 176.83 175.45 3ihf h ARG 165 N 0.00 -0.67 -0.64 3.45 3.08 -1.49 -1.83 114.38 116.29 3ihf h ARG 165 Ca -0.00 0.05 0.11 0.00 0.07 0.00 0.00 59.98 60.20 3ihf h ARG 165 Cb 0.47 0.15 -0.08 0.00 0.08 0.00 0.00 29.97 30.59 3ihf h ARG 165 CO 0.03 -0.36 0.22 0.82 -1.07 0.00 0.00 179.97 179.61 3ihf h ILE 166 N -0.93 0.71 -0.51 2.04 2.04 -0.75 0.19 117.51 120.31 3ihf h ILE 166 Ca -0.07 -0.13 0.02 0.00 1.00 0.00 0.00 64.86 65.68 3ihf h ILE 166 Cb 0.61 0.30 -0.03 0.00 -0.74 0.00 0.00 36.82 36.96 3ihf h ILE 166 CO 0.12 0.07 0.31 0.00 0.00 0.00 0.00 178.15 178.65 3ihf h ALA 167 N 1.46 0.65 -0.05 1.87 0.00 -1.13 0.13 119.26 122.19 3ihf h ALA 167 Ca 0.33 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.22 3ihf h ALA 167 Cb 0.45 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 3ihf h ALA 167 CO -0.35 0.03 0.02 1.03 0.00 0.00 0.00 179.25 179.98 3ihf h SER 168 N 0.63 0.08 -0.70 0.00 0.87 -0.63 -0.90 113.55 112.90 3ihf h SER 168 Ca 0.20 -0.18 0.08 0.00 -1.23 0.00 0.00 61.79 60.66 3ihf h SER 168 Cb -0.01 -0.02 -0.07 0.00 -0.44 0.00 0.00 62.40 61.87 3ihf h SER 168 CO -0.08 0.24 0.36 -0.50 -0.53 0.00 0.00 176.83 176.33 3ihf h TRP 169 N -0.09 0.66 -0.27 2.24 6.55 -0.24 -1.87 115.95 122.93 3ihf h TRP 169 Ca 0.02 0.03 -0.01 0.00 0.95 0.00 0.00 58.89 59.88 3ihf h TRP 169 Cb 0.19 -0.19 -0.01 0.00 -0.86 0.00 0.00 29.16 28.28 3ihf h TRP 169 CO -0.01 0.27 0.14 0.52 -1.05 0.00 0.00 178.44 178.30 3ihf h MET 170 N 0.64 0.38 -0.67 0.49 2.86 -0.61 0.38 114.93 118.41 3ihf h MET 170 Ca 0.33 -0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 57.91 3ihf h MET 170 Cb 0.30 -0.07 -0.03 0.00 0.06 0.00 0.00 31.60 31.86 3ihf h MET 170 CO -0.24 0.36 0.37 0.00 1.06 0.00 0.00 176.91 178.46 3ihf h ALA 171 N 1.00 1.39 -0.15 6.32 0.00 -0.88 0.14 119.26 127.08 3ihf h ALA 171 Ca 0.09 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 54.80 3ihf h ALA 171 Cb 0.10 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.62 3ihf h ALA 171 CO -0.01 0.50 -0.32 1.15 0.00 0.00 0.00 179.25 180.57 3ihf h THR 172 N 0.93 1.36 -0.29 0.00 2.02 -0.97 -2.16 112.91 113.79 3ihf h THR 172 Ca 0.24 -1.58 0.03 0.00 0.77 0.00 0.00 66.41 65.87 3ihf h THR 172 Cb 0.02 2.00 -0.03 0.00 -1.74 0.00 0.00 68.15 68.40 3ihf h THR 172 CO -0.04 0.47 0.10 0.22 0.37 0.00 0.00 175.52 176.64 3ihf h TYR 173 N 0.10 0.18 -0.28 3.16 5.03 0.34 -0.89 116.97 124.61 3ihf h TYR 173 Ca 0.00 0.02 0.01 0.00 2.58 0.00 0.00 58.73 61.34 3ihf h TYR 173 Cb 0.92 -0.04 -0.02 0.00 1.55 0.00 0.00 36.73 39.14 3ihf h TYR 173 CO 0.10 0.08 0.17 1.25 -1.32 0.00 0.00 178.16 178.44 3ihf h LEU 174 N 0.23 0.28 -0.53 2.82 5.85 -0.71 0.11 115.31 123.37 3ihf h LEU 174 Ca 0.13 -0.00 -0.13 0.00 0.84 0.00 0.00 57.88 58.72 3ihf h LEU 174 Cb 0.10 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.06 3ihf h LEU 174 CO -0.14 0.21 -0.19 0.78 -0.34 0.00 0.00 178.44 178.76 3ihf h ASN 175 N 0.35 1.01 0.03 1.25 -0.26 -1.16 0.34 115.58 117.15 3ihf h ASN 175 Ca 0.11 -0.37 -0.19 0.00 -0.56 0.00 0.00 56.30 55.29 3ihf h ASN 175 Cb -0.02 -0.28 0.02 0.00 -1.06 0.00 0.00 38.32 36.98 3ihf h ASN 175 CO -0.04 1.17 -0.75 0.44 -1.06 0.00 0.00 177.43 177.18 3ihf h ASP 176 N 0.86 0.61 0.00 5.81 3.45 -1.10 -3.39 116.42 122.66 3ihf h ASP 176 Ca 0.12 -0.79 -0.38 0.00 0.43 0.00 0.00 57.03 56.41 3ihf h ASP 176 Cb 0.76 -0.19 -0.07 0.00 -0.56 0.00 0.00 39.33 39.28 3ihf h ASP 176 CO 0.06 1.33 -2.44 1.41 -1.57 0.00 0.00 179.24 178.03 3ihf n HIS 177 N -4.12 0.00 -0.06 4.55 8.25 0.39 -4.80 115.22 119.43 3ihf n HIS 177 Ca -0.11 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.28 3ihf n HIS 177 Cb 0.75 -0.98 -0.10 0.00 1.12 0.00 0.00 29.99 30.78 3ihf n HIS 177 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 3ihf n LEU 178 N -3.16 0.00 -0.16 2.41 4.77 -0.35 -4.62 117.00 115.88 3ihf n LEU 178 Ca -0.43 0.00 -0.02 0.00 -0.03 0.00 0.00 56.01 55.53 3ihf n LEU 178 Cb 1.01 0.31 0.06 0.00 -2.33 0.00 0.00 43.42 42.47 3ihf n LEU 178 CO 0.28 0.31 0.85 -0.33 -1.33 0.00 0.00 177.39 177.18 3ihf h GLU 179 N 0.00 0.13 -0.94 3.23 4.39 -0.58 -1.47 114.58 119.34 3ihf h GLU 179 Ca -0.34 -0.01 0.04 0.00 0.34 0.00 0.00 59.36 59.38 3ihf h GLU 179 Cb 1.78 -0.03 -0.05 0.00 -0.10 0.00 0.00 28.75 30.35 3ihf h GLU 179 CO 0.02 0.09 0.62 -1.35 -1.16 0.00 0.00 179.01 177.22 3ihf h PRO 180 N 0.13 1.16 -0.12 2.33 0.11 -1.83 -1.33 132.00 132.45 3ihf h PRO 180 Ca 0.25 -0.07 0.03 0.00 0.11 0.00 0.00 66.00 66.32 3ihf h PRO 180 Cb 0.37 -0.26 -0.03 0.00 0.11 0.00 0.00 31.00 31.19 3ihf h PRO 180 CO -0.40 0.77 -0.07 2.35 -0.21 0.00 0.00 178.00 180.44 3ihf h TRP 181 N 1.19 -0.16 -0.79 0.65 7.01 -1.73 -2.88 115.95 119.25 3ihf h TRP 181 Ca 0.37 0.01 0.07 0.00 2.11 0.00 0.00 58.89 61.46 3ihf h TRP 181 Cb 0.01 0.09 -0.06 0.00 -2.10 0.00 0.00 29.16 27.09 3ihf h TRP 181 CO -0.00 -0.11 0.46 0.82 -2.79 0.00 0.00 178.44 176.83 3ihf h ILE 182 N -0.06 0.98 -0.32 2.65 2.04 -0.95 0.80 117.51 122.65 3ihf h ILE 182 Ca 0.07 -0.28 -0.15 0.00 1.00 0.00 0.00 64.86 65.49 3ihf h ILE 182 Cb 0.16 0.08 -0.01 0.00 -0.74 0.00 0.00 36.82 36.32 3ihf h ILE 182 CO -0.16 0.15 -0.41 1.56 0.00 0.00 0.00 178.15 179.29 3ihf h GLN 183 N 0.82 0.79 0.00 2.37 1.08 -1.26 0.32 115.11 119.24 3ihf h GLN 183 Ca 0.36 -0.42 -0.12 0.00 -1.45 0.00 0.00 58.65 57.01 3ihf h GLN 183 Cb 0.24 0.02 -0.02 0.00 -0.05 0.00 0.00 27.48 27.67 3ihf h GLN 183 CO -0.20 1.06 -0.57 1.05 -0.95 0.00 0.00 178.83 179.22 3ihf h GLU 184 N 0.64 0.00 -0.85 1.46 4.11 -1.28 -3.33 114.58 115.34 3ihf h GLU 184 Ca 0.05 0.00 -0.21 0.00 0.07 0.00 0.00 59.36 59.27 3ihf h GLU 184 Cb 0.98 0.00 -0.13 0.00 0.50 0.00 0.00 28.75 30.10 3ihf h GLU 184 CO 0.09 0.57 0.27 0.09 0.07 0.00 0.00 179.01 180.10 3ihf n ASN 185 N -3.61 4.06 0.00 3.06 3.02 0.25 -4.80 115.26 117.24 3ihf n ASN 185 Ca -0.00 -2.99 0.00 0.00 -0.03 0.00 0.00 54.58 51.56 3ihf n ASN 185 Cb 0.62 -0.71 0.00 0.00 -0.61 0.00 0.00 39.78 39.09 3ihf n ASN 185 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ihf n GLY 186 N -0.18 0.62 7.00 7.41 0.00 -1.22 -4.87 105.19 113.94 3ihf n GLY 186 Ca 0.34 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.36 3ihf n GLY 186 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ihf n GLY 187 N -1.20 -0.99 0.16 -0.02 0.00 0.11 -3.53 105.19 99.72 3ihf n GLY 187 Ca 0.00 -1.12 0.02 0.00 0.00 0.00 0.00 46.02 44.92 3ihf n GLY 187 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 173.32 174.81 3ihf h TRP 188 N 0.00 0.00 -0.45 1.61 4.06 -1.85 -2.50 115.95 116.82 3ihf h TRP 188 Ca 0.00 0.00 0.13 0.00 2.06 0.00 0.00 58.89 61.08 3ihf h TRP 188 Cb 0.00 0.00 -0.02 0.00 -1.00 0.00 0.00 29.16 28.14 3ihf h TRP 188 CO 0.00 0.48 0.50 0.38 -3.56 0.00 0.00 178.44 176.24 3ihf h ASP 189 N 0.00 0.00 0.27 -3.49 -0.00 -1.69 -1.28 116.42 110.24 3ihf h ASP 189 Ca -0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 57.03 56.69 3ihf h ASP 189 Cb 0.96 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 40.30 3ihf h ASP 189 CO 0.06 0.00 -1.69 0.74 -0.00 0.00 0.00 179.24 178.35 3ihf h THR 190 N 0.00 0.99 -0.85 1.15 2.02 -1.49 -3.02 112.91 111.72 3ihf h THR 190 Ca 0.22 -2.60 0.02 0.00 0.77 0.00 0.00 66.41 64.82 3ihf h THR 190 Cb 1.21 2.75 -0.05 0.00 -1.74 0.00 0.00 68.15 70.33 3ihf h THR 190 CO -0.00 0.84 0.56 0.15 0.37 0.00 0.00 175.52 177.43 3ihf h PHE 191 N 0.09 1.05 -0.89 3.16 3.57 -1.33 -1.49 116.94 121.11 3ihf h PHE 191 Ca -0.32 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.27 3ihf h PHE 191 Cb 2.08 -0.35 -0.06 0.00 2.79 0.00 0.00 35.95 40.40 3ihf h PHE 191 CO 0.09 0.63 0.57 0.28 -2.23 0.00 0.00 178.31 177.64 3ihf h VAL 192 N 1.11 1.08 0.00 1.41 2.07 -1.43 0.31 116.25 120.80 3ihf h VAL 192 Ca 0.33 -0.36 -0.03 0.00 0.82 0.00 0.00 66.70 67.46 3ihf h VAL 192 Cb -0.06 -0.06 -0.00 0.00 -1.52 0.00 0.00 31.29 29.64 3ihf h VAL 192 CO -0.09 0.19 -0.13 0.44 0.02 0.00 0.00 177.57 178.00 3ihf h ASP 193 N 1.05 0.00 0.25 0.57 3.32 -1.16 1.27 116.42 121.71 3ihf h ASP 193 Ca 0.38 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 57.09 3ihf h ASP 193 Cb 0.12 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 39.63 3ihf h ASP 193 CO -0.16 0.13 -1.96 0.18 -1.72 0.00 0.00 179.24 175.71 3ihf n LEU 194 N -3.26 1.74 0.00 1.55 4.77 -0.77 -4.68 117.00 116.34 3ihf n LEU 194 Ca 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 56.01 56.23 3ihf n LEU 194 Cb 0.39 -0.44 0.00 0.00 -2.33 0.00 0.00 43.42 41.03 3ihf n LEU 194 CO 0.31 0.65 0.43 -1.22 -1.33 0.00 0.00 177.39 176.23 3ihf n TYR 195 N -3.22 0.00 1.15 -1.77 4.02 0.11 -5.10 117.16 112.34 3ihf n TYR 195 Ca -0.27 -0.36 0.09 0.00 -0.01 0.00 0.00 57.90 57.35 3ihf n TYR 195 Cb 1.05 -0.04 0.54 0.00 -0.02 0.00 0.00 39.34 40.88 3ihf n TYR 195 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26