#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pfu s ASP 44 N 0.00 -0.81 0.33 7.83 1.01 -1.26 -5.18 116.67 118.59 2pfu s ASP 44 Ca 0.00 1.19 0.05 0.00 0.71 0.00 0.00 52.55 54.50 2pfu s ASP 44 Cb 0.00 1.66 -0.03 0.00 1.01 0.00 0.00 42.92 45.56 2pfu s ASP 44 CO 0.00 -0.18 0.20 0.68 0.21 0.00 0.00 175.17 176.09 2pfu s VAL 45 N 2.10 0.20 -1.39 -1.27 -7.23 -1.26 -4.89 120.40 106.66 2pfu s VAL 45 Ca -0.07 -2.00 -0.05 0.00 -1.81 0.00 0.00 61.98 58.05 2pfu s VAL 45 Cb -0.07 -2.47 0.03 0.00 0.56 0.00 0.00 36.38 34.43 2pfu s VAL 45 CO -0.18 0.00 0.77 0.29 -0.31 0.00 0.00 175.10 175.67 2pfu n LYS 46 N -0.64 -4.97 -1.16 4.82 5.02 -1.26 -4.95 118.16 115.02 2pfu n LYS 46 Ca 0.03 0.59 -0.29 0.00 -2.02 0.00 0.00 58.31 56.62 2pfu n LYS 46 Cb 0.64 -5.23 0.17 0.00 -0.02 0.00 0.00 35.03 30.59 2pfu n LYS 46 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2pfu s VAL 47 N -3.57 2.16 0.33 -0.18 -7.23 -1.26 -5.03 120.40 105.62 2pfu s VAL 47 Ca 0.23 0.05 -0.12 0.00 -1.81 0.00 0.00 61.98 60.33 2pfu s VAL 47 Cb -0.11 -2.53 -0.08 0.00 0.56 0.00 0.00 36.38 34.22 2pfu s VAL 47 CO 0.83 -0.07 0.70 0.20 -0.31 0.00 0.00 175.10 176.45 2pfu s ASN 48 N -3.43 6.66 -0.58 4.85 0.01 -1.26 -5.04 114.94 116.14 2pfu s ASN 48 Ca 0.65 1.14 0.06 0.00 -0.71 0.00 0.00 52.86 54.00 2pfu s ASN 48 Cb -0.19 -2.32 0.23 0.00 0.41 0.00 0.00 41.25 39.39 2pfu s ASN 48 CO 0.58 -0.24 0.64 0.18 -1.51 0.00 0.00 177.10 176.75 2pfu n LEU 49 N -0.62 2.66 0.00 0.60 7.99 -1.26 -5.10 117.00 121.27 2pfu n LEU 49 Ca 0.02 -5.19 -0.29 0.00 -0.01 0.00 0.00 56.01 50.53 2pfu n LEU 49 Cb 0.53 -0.33 0.25 0.00 -0.11 0.00 0.00 43.42 43.76 2pfu n LEU 49 CO 0.44 2.01 0.60 -0.81 -1.51 0.00 0.00 177.39 178.12 2pfu n PRO 50 N 1.22 -3.12 -3.75 3.23 -0.04 -1.26 -5.09 135.00 126.19 2pfu n PRO 50 Ca 0.27 -1.72 0.01 0.00 -0.04 0.00 0.00 63.50 62.01 2pfu n PRO 50 Cb 0.43 -1.61 0.00 0.00 -0.04 0.00 0.00 33.50 32.28 2pfu n PRO 50 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2pfu s ALA 51 N -3.02 -2.14 -0.30 0.55 0.00 -1.26 -5.14 121.76 110.46 2pfu s ALA 51 Ca 0.70 0.35 -0.03 0.00 0.00 0.00 0.00 51.96 52.98 2pfu s ALA 51 Cb -0.07 0.56 0.04 0.00 0.00 0.00 0.00 23.12 23.65 2pfu s ALA 51 CO 0.54 -1.08 0.02 0.45 0.00 0.00 0.00 175.76 175.69 2pfu s SER 52 N -3.21 4.88 0.88 0.00 0.15 -1.26 -5.10 113.70 110.04 2pfu s SER 52 Ca 0.18 -1.09 -0.12 0.00 0.70 0.00 0.00 55.95 55.63 2pfu s SER 52 Cb 0.02 -1.75 0.10 0.00 -1.71 0.00 0.00 66.02 62.67 2pfu s SER 52 CO -0.01 -0.24 0.99 0.35 1.20 0.00 0.00 173.24 175.54 2pfu n THR 53 N 4.70 0.77 -4.35 6.45 -2.24 -1.26 -5.04 114.28 113.31 2pfu n THR 53 Ca -0.14 -0.13 -0.20 0.00 -2.27 0.00 0.00 64.05 61.31 2pfu n THR 53 Cb 0.45 -0.98 -0.09 0.00 -2.10 0.00 0.00 70.33 67.61 2pfu n THR 53 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 2pfu s SER 54 N -2.29 1.82 0.06 3.42 0.01 -1.26 -5.17 113.70 110.29 2pfu s SER 54 Ca 0.67 -1.66 0.06 0.00 1.31 0.00 0.00 55.95 56.33 2pfu s SER 54 Cb -0.25 0.49 -0.03 0.00 0.21 0.00 0.00 66.02 66.44 2pfu s SER 54 CO 0.57 -0.97 -0.17 0.28 0.41 0.00 0.00 173.24 173.37 2pfu s THR 55 N -3.48 1.33 0.53 1.44 -1.32 -1.26 -5.16 115.64 107.73 2pfu s THR 55 Ca 0.35 -1.22 -0.09 0.00 -1.21 0.00 0.00 61.69 59.52 2pfu s THR 55 Cb 0.03 -1.21 0.13 0.00 -1.51 0.00 0.00 72.50 69.95 2pfu s THR 55 CO 0.21 -0.03 0.47 -0.81 -2.21 0.00 0.00 174.62 172.25 2pfu n PRO 56 N 1.58 -1.95 -4.15 7.08 -0.04 -1.26 -5.10 135.00 131.16 2pfu n PRO 56 Ca -0.19 -0.76 -0.09 0.00 -0.04 0.00 0.00 63.50 62.42 2pfu n PRO 56 Cb 0.54 -0.71 -0.10 0.00 -0.04 0.00 0.00 33.50 33.19 2pfu n PRO 56 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 2pfu s GLN 57 N -4.07 0.78 0.60 0.54 1.11 -1.26 -5.15 119.66 112.20 2pfu s GLN 57 Ca 0.31 -1.31 -0.17 0.00 0.01 0.00 0.00 55.36 54.19 2pfu s GLN 57 Cb -0.03 -0.04 -0.03 0.00 -1.01 0.00 0.00 33.01 31.90 2pfu s GLN 57 CO 0.24 -0.07 1.12 -1.25 0.01 0.00 0.00 175.29 175.33 2pfu s PRO 58 N -3.88 3.10 -0.59 2.91 0.04 -1.26 -5.01 135.00 130.30 2pfu s PRO 58 Ca 0.12 1.51 0.06 0.00 0.04 0.00 0.00 61.00 62.73 2pfu s PRO 58 Cb 0.06 -1.98 0.24 0.00 0.04 0.00 0.00 34.50 32.86 2pfu s PRO 58 CO -0.06 -1.04 0.66 0.54 0.04 0.00 0.00 177.00 177.15 2pfu n ARG 59 N -1.82 2.01 -1.09 4.56 1.74 -1.26 -5.10 116.66 115.71 2pfu n ARG 59 Ca 0.11 -4.31 -0.30 0.00 -0.77 0.00 0.00 57.85 52.58 2pfu n ARG 59 Cb 0.51 -2.02 0.24 0.00 -1.02 0.00 0.00 32.46 30.17 2pfu n ARG 59 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 2pfu s PRO 60 N -2.04 -1.18 -0.33 5.56 0.04 -1.26 -5.02 135.00 130.78 2pfu s PRO 60 Ca 0.37 -0.05 -0.09 0.00 0.04 0.00 0.00 61.00 61.27 2pfu s PRO 60 Cb 0.13 -1.60 0.01 0.00 0.04 0.00 0.00 34.50 33.08 2pfu s PRO 60 CO -0.05 -3.68 0.14 -1.21 0.04 0.00 0.00 177.00 172.24 2pfu s GLU 61 N -5.39 3.07 0.07 4.56 2.02 -1.26 -5.07 118.70 116.70 2pfu s GLU 61 Ca 0.71 -0.89 -0.09 0.00 0.02 0.00 0.00 54.97 54.71 2pfu s GLU 61 Cb -0.10 -3.55 0.00 0.00 0.10 0.00 0.00 34.13 30.59 2pfu s GLU 61 CO 0.56 -0.52 0.20 -1.59 0.02 0.00 0.00 175.26 173.93 2pfu s LYS 62 N 1.55 0.78 0.44 1.61 -2.85 -1.26 -5.15 119.74 114.85 2pfu s LYS 62 Ca 0.03 -0.80 -0.24 0.00 -1.00 0.00 0.00 55.97 53.96 2pfu s LYS 62 Cb -0.18 0.32 -0.08 0.00 -2.06 0.00 0.00 37.83 35.83 2pfu s LYS 62 CO 0.05 -0.24 1.17 -1.25 0.10 0.00 0.00 175.35 175.19 2pfu s PRO 63 N -3.26 3.85 -0.26 1.78 0.04 -1.26 -5.00 135.00 130.89 2pfu s PRO 63 Ca 0.00 1.81 -0.23 0.00 0.04 0.00 0.00 61.00 62.63 2pfu s PRO 63 Cb 0.02 -2.50 -0.01 0.00 0.04 0.00 0.00 34.50 32.05 2pfu s PRO 63 CO -0.08 -0.48 0.74 0.08 0.04 0.00 0.00 177.00 177.30 2pfu s VAL 64 N -1.49 4.88 -0.08 -0.36 1.01 -1.26 -5.04 120.40 118.06 2pfu s VAL 64 Ca 0.61 1.28 0.02 0.00 0.00 0.00 0.00 61.98 63.90 2pfu s VAL 64 Cb -0.30 -4.05 0.01 0.00 0.00 0.00 0.00 36.38 32.04 2pfu s VAL 64 CO 0.36 -0.08 -0.13 -0.47 0.00 0.00 0.00 175.10 174.78 2pfu s TYR 65 N 2.74 1.66 -0.06 5.22 6.14 -1.26 -2.34 117.35 129.44 2pfu s TYR 65 Ca 0.31 -0.68 -0.03 0.00 0.64 0.00 0.00 57.07 57.30 2pfu s TYR 65 Cb -0.15 -1.21 -0.04 0.00 0.42 0.00 0.00 41.96 40.98 2pfu s TYR 65 CO 0.09 -0.35 0.09 -0.51 0.64 0.00 0.00 175.55 175.51 2pfu s LEU 66 N 0.81 4.02 -0.14 6.97 1.43 -0.73 -4.88 118.68 126.15 2pfu s LEU 66 Ca -0.11 0.27 -0.00 0.00 -1.03 0.00 0.00 54.13 53.25 2pfu s LEU 66 Cb -0.15 -2.12 0.03 0.00 0.03 0.00 0.00 46.19 43.97 2pfu s LEU 66 CO 0.02 0.34 -0.09 -0.44 0.23 0.00 0.00 176.35 176.41 2pfu s SER 67 N -1.31 2.56 0.16 2.29 0.01 -1.25 -2.00 113.70 114.16 2pfu s SER 67 Ca 0.18 -0.48 0.10 0.00 1.31 0.00 0.00 55.95 57.07 2pfu s SER 67 Cb -0.12 -0.97 -0.04 0.00 0.21 0.00 0.00 66.02 65.10 2pfu s SER 67 CO 0.08 -0.12 -0.21 -0.69 0.41 0.00 0.00 173.24 172.71 2pfu s VAL 68 N 1.61 2.58 0.27 3.43 1.01 -0.37 -0.27 120.40 128.66 2pfu s VAL 68 Ca 0.03 -1.79 -0.02 0.00 0.00 0.00 0.00 61.98 60.21 2pfu s VAL 68 Cb -0.14 -2.21 -0.02 0.00 0.00 0.00 0.00 36.38 34.01 2pfu s VAL 68 CO -0.09 -0.02 0.30 -0.54 0.00 0.00 0.00 175.10 174.76 2pfu s LYS 69 N -2.44 1.54 1.26 2.72 3.01 0.86 -1.91 119.74 124.79 2pfu s LYS 69 Ca 0.19 -1.66 0.00 0.00 -1.01 0.00 0.00 55.97 53.49 2pfu s LYS 69 Cb -0.09 0.36 0.00 0.00 -1.01 0.00 0.00 37.83 37.09 2pfu s LYS 69 CO 0.10 -0.58 0.00 0.00 0.51 0.00 0.00 175.35 175.38 2pfu n ALA 70 N -0.43 0.00 -0.33 5.17 0.00 -1.26 -1.19 120.51 122.47 2pfu n ALA 70 Ca 0.02 0.00 0.16 0.00 0.00 0.00 0.00 53.44 53.62 2pfu n ALA 70 Cb 0.63 0.00 0.39 0.00 0.00 0.00 0.00 19.45 20.47 2pfu n ALA 70 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.50 177.88 2pfu h ASP 71 N 0.00 0.67 -0.03 0.00 2.03 -2.00 -3.41 116.42 113.68 2pfu h ASP 71 Ca 0.00 0.09 0.19 0.00 -0.73 0.00 0.00 57.03 56.58 2pfu h ASP 71 Cb 0.00 -0.03 -0.17 0.00 -0.83 0.00 0.00 39.33 38.30 2pfu h ASP 71 CO 0.00 0.21 -0.01 0.21 -1.03 0.00 0.00 179.24 178.63 2pfu s ASN 72 N -5.40 -0.04 -0.23 4.15 2.47 -1.18 -4.75 114.94 109.97 2pfu s ASN 72 Ca -0.10 -0.02 -0.05 0.00 0.42 0.00 0.00 52.86 53.11 2pfu s ASN 72 Cb 0.25 0.24 0.12 0.00 -1.45 0.00 0.00 41.25 40.41 2pfu s ASN 72 CO 0.80 -0.01 0.43 -0.55 -3.72 0.00 0.00 177.10 174.06 2pfu s SER 73 N 2.19 -0.23 0.34 -4.21 0.15 -0.33 -4.71 113.70 106.90 2pfu s SER 73 Ca 0.18 0.75 -0.16 0.00 0.70 0.00 0.00 55.95 57.41 2pfu s SER 73 Cb 0.04 1.40 -0.09 0.00 -1.71 0.00 0.00 66.02 65.65 2pfu s SER 73 CO -0.18 -0.26 0.77 -0.04 1.20 0.00 0.00 173.24 174.74 2pfu s MET 74 N 2.63 4.04 -0.35 5.44 -1.94 -0.79 -0.09 119.30 128.24 2pfu s MET 74 Ca 0.05 0.74 0.05 0.00 -1.71 0.00 0.00 55.69 54.83 2pfu s MET 74 Cb -0.13 -2.39 0.18 0.00 2.01 0.00 0.00 34.83 34.50 2pfu s MET 74 CO -0.15 0.12 0.53 0.12 -0.01 0.00 0.00 175.02 175.64 2pfu s PHE 75 N -2.02 -1.40 0.69 -0.03 2.19 0.62 -2.54 117.98 115.49 2pfu s PHE 75 Ca 0.55 0.34 -0.13 0.00 0.33 0.00 0.00 56.93 58.03 2pfu s PHE 75 Cb -0.10 0.11 0.01 0.00 -1.31 0.00 0.00 43.02 41.73 2pfu s PHE 75 CO 0.17 -1.08 1.08 0.42 1.83 0.00 0.00 175.22 177.63 2pfu s ILE 76 N 2.20 3.61 0.50 3.12 -1.09 -1.01 -4.45 121.20 124.09 2pfu s ILE 76 Ca 0.13 0.62 0.38 0.00 -2.23 0.00 0.00 60.65 59.55 2pfu s ILE 76 Cb -0.09 -3.19 0.58 0.00 -1.58 0.00 0.00 42.46 38.18 2pfu s ILE 76 CO -0.17 -0.59 1.66 1.23 -1.23 0.00 0.00 174.94 175.84 2pfu h GLY 77 N -0.42 0.55 -5.03 6.18 0.00 -1.97 -2.84 103.07 99.54 2pfu h GLY 77 Ca -0.45 -0.06 -0.24 0.00 0.00 0.00 0.00 47.33 46.58 2pfu h GLY 77 CO 0.55 -0.15 -0.56 -2.01 0.00 0.00 0.00 176.54 174.36 2pfu n ASN 78 N -4.31 -0.92 -2.71 0.19 2.85 -1.26 -5.03 115.26 104.07 2pfu n ASN 78 Ca 0.36 -2.44 -0.01 0.00 -0.11 0.00 0.00 54.58 52.38 2pfu n ASN 78 Cb 1.54 0.55 0.02 0.00 1.24 0.00 0.00 39.78 43.13 2pfu n ASN 78 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 2pfu s ASP 79 N -1.75 -0.28 0.27 1.20 2.15 -1.07 -5.16 116.67 112.03 2pfu s ASP 79 Ca 0.21 -0.24 -0.29 0.00 0.43 0.00 0.00 52.55 52.66 2pfu s ASP 79 Cb 0.42 0.36 -0.10 0.00 -0.30 0.00 0.00 42.92 43.30 2pfu s ASP 79 CO -0.07 -0.02 1.26 -2.16 -0.17 0.00 0.00 175.17 174.01 2pfu s PRO 80 N 1.43 4.44 0.31 4.34 0.04 -1.26 -2.39 135.00 141.89 2pfu s PRO 80 Ca 0.19 2.06 -0.06 0.00 0.04 0.00 0.00 61.00 63.23 2pfu s PRO 80 Cb 0.09 -3.14 0.02 0.00 0.04 0.00 0.00 34.50 31.51 2pfu s PRO 80 CO -0.13 -0.11 0.51 1.33 0.04 0.00 0.00 177.00 178.64 2pfu n VAL 81 N 1.56 0.00 -4.61 -0.36 0.24 -1.05 -4.92 118.33 109.19 2pfu n VAL 81 Ca 0.02 -1.19 -0.28 0.00 -2.04 0.00 0.00 64.34 60.85 2pfu n VAL 81 Cb 0.43 0.87 -0.09 0.00 -1.47 0.00 0.00 33.84 33.58 2pfu n VAL 81 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 2pfu s THR 82 N -2.54 1.20 -1.15 3.34 2.01 -1.26 -1.88 115.64 115.35 2pfu s THR 82 Ca 0.19 -2.00 0.19 0.00 0.31 0.00 0.00 61.69 60.38 2pfu s THR 82 Cb -0.02 -2.51 0.22 0.00 0.01 0.00 0.00 72.50 70.20 2pfu s THR 82 CO 0.14 0.00 1.60 0.47 -0.69 0.00 0.00 174.62 176.14 2pfu n ASP 83 N -1.10 0.00 -0.04 3.53 9.92 -1.26 -0.09 116.55 127.51 2pfu n ASP 83 Ca -0.09 0.33 -0.10 0.00 -0.53 0.00 0.00 54.79 54.40 2pfu n ASP 83 Cb 0.66 -0.43 -0.14 0.00 -0.64 0.00 0.00 41.12 40.57 2pfu n ASP 83 CO 0.00 0.00 0.00 1.21 0.13 0.00 0.00 177.20 178.54 2pfu n GLU 84 N -1.43 0.66 -0.14 -1.24 2.13 -1.26 -4.27 120.64 115.09 2pfu n GLU 84 Ca 0.06 0.22 0.05 0.00 0.66 0.00 0.00 57.16 58.16 2pfu n GLU 84 Cb 0.20 -1.72 0.12 0.00 0.27 0.00 0.00 31.44 30.31 2pfu n GLU 84 CO 0.00 0.00 0.00 -2.37 -0.41 0.00 0.00 177.13 174.35 2pfu n THR 85 N -3.02 1.44 0.27 6.31 5.66 -1.09 -4.64 114.28 119.21 2pfu n THR 85 Ca -0.23 -1.45 0.10 0.00 -3.05 0.00 0.00 64.05 59.43 2pfu n THR 85 Cb 1.07 0.19 0.72 0.00 -1.55 0.00 0.00 70.33 70.77 2pfu n THR 85 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2pfu h MET 86 N 0.84 0.00 0.00 1.09 -0.00 -0.68 -2.66 114.93 113.53 2pfu h MET 86 Ca 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 59.70 59.70 2pfu h MET 86 Cb 0.85 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.45 2pfu h MET 86 CO 0.04 0.05 -0.00 0.82 -0.00 0.00 0.00 176.91 177.83 2pfu h ILE 87 N 0.00 1.44 -0.53 -0.10 1.08 -1.84 -2.11 117.51 115.45 2pfu h ILE 87 Ca -0.00 -1.31 0.08 0.00 -0.39 0.00 0.00 64.86 63.24 2pfu h ILE 87 Cb 0.11 2.33 -0.07 0.00 -3.07 0.00 0.00 36.82 36.13 2pfu h ILE 87 CO 0.01 0.34 0.15 0.71 -0.69 0.00 0.00 178.15 178.67 2pfu h THR 88 N -0.56 0.76 0.71 -0.27 1.35 -1.82 0.21 112.91 113.29 2pfu h THR 88 Ca -0.00 -0.11 -0.03 0.00 -0.55 0.00 0.00 66.41 65.72 2pfu h THR 88 Cb 0.56 0.42 0.01 0.00 -1.73 0.00 0.00 68.15 67.40 2pfu h THR 88 CO 0.00 0.06 -0.34 0.00 -0.25 0.00 0.00 175.52 174.99 2pfu h ALA 89 N 1.39 -0.95 -0.19 6.62 0.00 -1.54 -1.57 119.26 123.01 2pfu h ALA 89 Ca 0.27 -0.22 0.05 0.00 0.00 0.00 0.00 54.91 55.01 2pfu h ALA 89 Cb 0.33 0.37 -0.06 0.00 0.00 0.00 0.00 17.79 18.43 2pfu h ALA 89 CO -0.30 -0.96 -0.25 -0.07 0.00 0.00 0.00 179.25 177.67 2pfu h LEU 90 N -1.10 -0.79 -2.00 0.00 3.38 -1.15 0.88 115.31 114.52 2pfu h LEU 90 Ca -0.10 0.13 0.13 0.00 0.09 0.00 0.00 57.88 58.13 2pfu h LEU 90 Cb 0.76 0.36 -0.02 0.00 0.09 0.00 0.00 40.66 41.85 2pfu h LEU 90 CO 0.16 -0.29 0.31 0.78 0.09 0.00 0.00 178.44 179.49 2pfu h ASN 91 N -0.29 0.00 0.39 -0.43 2.35 -0.60 0.25 115.58 117.26 2pfu h ASN 91 Ca 0.12 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 55.85 2pfu h ASN 91 Cb 0.47 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.84 2pfu h ASN 91 CO -0.35 0.00 -0.19 0.00 -1.65 0.00 0.00 177.43 175.24 2pfu h ALA 92 N 1.78 -0.63 0.31 -0.83 0.00 0.18 0.26 119.26 120.33 2pfu h ALA 92 Ca 0.21 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 2pfu h ALA 92 Cb 0.83 0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.83 2pfu h ALA 92 CO -0.00 -0.59 -0.15 -0.07 0.00 0.00 0.00 179.25 178.44 2pfu h LEU 93 N -0.94 -0.35 -1.75 0.00 3.38 -0.95 -2.41 115.31 112.29 2pfu h LEU 93 Ca -0.05 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 2pfu h LEU 93 Cb 0.41 0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.24 2pfu h LEU 93 CO 0.09 -0.23 -0.13 0.71 0.09 0.00 0.00 178.44 178.97 2pfu h THR 94 N -0.43 0.48 -5.04 0.22 1.35 -0.66 -3.47 112.91 105.37 2pfu h THR 94 Ca -0.04 -0.64 -0.30 0.00 -0.55 0.00 0.00 66.41 64.88 2pfu h THR 94 Cb 0.33 1.44 0.13 0.00 -1.73 0.00 0.00 68.15 68.31 2pfu h THR 94 CO 0.07 0.12 -0.61 1.21 -0.25 0.00 0.00 175.52 176.07 2pfu n GLU 95 N -3.50 -6.03 -2.61 4.72 2.13 0.83 -3.12 120.64 113.06 2pfu n GLU 95 Ca -0.01 0.70 -0.05 0.00 0.66 0.00 0.00 57.16 58.46 2pfu n GLU 95 Cb 0.28 -5.31 0.01 0.00 0.27 0.00 0.00 31.44 26.69 2pfu n GLU 95 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2pfu n GLY 96 N -1.41 0.53 3.11 8.31 0.00 -0.62 -5.02 105.19 110.10 2pfu n GLY 96 Ca -0.13 -0.52 -0.34 0.00 0.00 0.00 0.00 46.02 45.03 2pfu n GLY 96 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2pfu s LYS 97 N -5.08 2.09 -0.20 1.61 1.02 -1.18 -4.93 119.74 113.07 2pfu s LYS 97 Ca 0.10 -1.56 0.13 0.00 0.02 0.00 0.00 55.97 54.66 2pfu s LYS 97 Cb -0.05 -3.27 -0.23 0.00 -0.52 0.00 0.00 37.83 33.76 2pfu s LYS 97 CO 0.13 -0.81 0.06 1.63 -0.92 0.00 0.00 175.35 175.43 2pfu n LYS 98 N 4.51 0.68 -0.28 1.68 5.02 -1.26 -4.34 118.16 124.17 2pfu n LYS 98 Ca -0.07 0.06 0.17 0.00 -2.02 0.00 0.00 58.31 56.45 2pfu n LYS 98 Cb 0.42 -1.55 0.44 0.00 -0.02 0.00 0.00 35.03 34.33 2pfu n LYS 98 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 2pfu h ASP 99 N 0.00 0.55 -1.94 4.39 3.32 -1.92 -3.38 116.42 117.44 2pfu h ASP 99 Ca -0.53 0.06 -0.64 0.00 0.02 0.00 0.00 57.03 55.94 2pfu h ASP 99 Cb 2.15 -0.04 0.05 0.00 0.22 0.00 0.00 39.33 41.70 2pfu h ASP 99 CO 0.01 0.22 0.71 0.41 -1.72 0.00 0.00 179.24 178.86 2pfu n THR 100 N -4.59 0.10 -1.86 0.35 -1.04 -1.26 -4.62 114.28 101.35 2pfu n THR 100 Ca 0.21 -0.02 -0.43 0.00 -2.04 0.00 0.00 64.05 61.77 2pfu n THR 100 Cb 0.64 -1.26 -0.03 0.00 -1.82 0.00 0.00 70.33 67.87 2pfu n THR 100 CO 0.00 0.00 0.00 -0.89 -0.64 0.00 0.00 175.07 173.54 2pfu s THR 101 N 1.36 3.32 -0.16 12.58 2.01 -1.26 -4.80 115.64 128.69 2pfu s THR 101 Ca 0.85 0.32 -0.03 0.00 0.31 0.00 0.00 61.69 63.14 2pfu s THR 101 Cb -0.83 -3.42 -0.02 0.00 0.01 0.00 0.00 72.50 68.25 2pfu s THR 101 CO 0.46 -0.26 -0.07 -0.63 -0.69 0.00 0.00 174.62 173.43 2pfu s ILE 102 N 7.27 3.50 -0.17 1.82 1.01 -1.01 -4.09 121.20 129.54 2pfu s ILE 102 Ca 0.87 -0.49 -0.16 0.00 0.00 0.00 0.00 60.65 60.88 2pfu s ILE 102 Cb -0.27 -2.53 -0.04 0.00 0.01 0.00 0.00 42.46 39.63 2pfu s ILE 102 CO 0.34 0.48 0.37 -0.36 0.00 0.00 0.00 174.94 175.78 2pfu s PHE 103 N 0.65 3.43 -0.53 3.97 0.40 -0.99 -0.15 117.98 124.75 2pfu s PHE 103 Ca -0.04 0.65 -0.18 0.00 -0.60 0.00 0.00 56.93 56.77 2pfu s PHE 103 Cb -0.15 -2.47 0.09 0.00 0.51 0.00 0.00 43.02 41.00 2pfu s PHE 103 CO 0.02 0.11 0.59 0.12 0.70 0.00 0.00 175.22 176.76 2pfu s PHE 104 N 0.90 3.10 -0.32 0.36 5.36 -0.97 -1.77 117.98 124.63 2pfu s PHE 104 Ca 0.19 -0.86 -0.07 0.00 -0.96 0.00 0.00 56.93 55.24 2pfu s PHE 104 Cb -0.14 -3.66 0.02 0.00 -0.34 0.00 0.00 43.02 38.90 2pfu s PHE 104 CO 0.07 -1.07 0.10 0.50 -1.46 0.00 0.00 175.22 173.35 2pfu s ARG 105 N 2.32 2.86 0.17 10.12 6.06 -0.84 -4.17 118.95 135.47 2pfu s ARG 105 Ca 0.10 -1.01 0.09 0.00 -2.50 0.00 0.00 55.73 52.41 2pfu s ARG 105 Cb -0.23 -3.43 -0.04 0.00 0.06 0.00 0.00 34.95 31.31 2pfu s ARG 105 CO 0.08 -0.56 -0.20 0.00 -2.50 0.00 0.00 175.30 172.12 2pfu s ALA 106 N 1.46 2.16 0.83 6.12 0.00 -1.26 -1.24 121.76 129.83 2pfu s ALA 106 Ca 0.01 -1.54 -0.14 0.00 0.00 0.00 0.00 51.96 50.29 2pfu s ALA 106 Cb -0.18 -0.23 0.03 0.00 0.00 0.00 0.00 23.12 22.74 2pfu s ALA 106 CO 0.03 0.29 0.71 -0.25 0.00 0.00 0.00 175.76 176.54 2pfu n ASP 107 N 0.28 -0.76 0.00 0.00 8.00 -0.80 -4.85 116.55 118.41 2pfu n ASP 107 Ca -0.13 0.50 0.09 0.00 0.71 0.00 0.00 54.79 55.96 2pfu n ASP 107 Cb 0.57 -1.31 0.39 0.00 -0.02 0.00 0.00 41.12 40.75 2pfu n ASP 107 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 2pfu n LYS 108 N -1.90 0.04 0.13 -1.24 4.76 -1.26 -2.29 118.16 116.40 2pfu n LYS 108 Ca 0.10 0.18 0.13 0.00 -2.87 0.00 0.00 58.31 55.85 2pfu n LYS 108 Cb 0.51 -1.50 0.32 0.00 -1.84 0.00 0.00 35.03 32.53 2pfu n LYS 108 CO 0.00 0.00 0.00 1.79 -1.37 0.00 0.00 177.40 177.82 2pfu h THR 109 N 0.00 0.00 -3.03 -0.18 1.35 -1.92 -3.46 112.91 105.67 2pfu h THR 109 Ca 0.00 -0.61 -0.58 0.00 -0.55 0.00 0.00 66.41 64.66 2pfu h THR 109 Cb 0.28 1.57 0.13 0.00 -1.73 0.00 0.00 68.15 68.41 2pfu h THR 109 CO 0.00 0.00 0.12 0.52 -0.25 0.00 0.00 175.52 175.91 2pfu n VAL 110 N -2.46 2.47 -3.73 6.82 0.31 -0.97 -4.92 118.33 115.85 2pfu n VAL 110 Ca 0.05 -0.50 -0.20 0.00 -0.01 0.00 0.00 64.34 63.68 2pfu n VAL 110 Cb 0.46 -1.11 -0.02 0.00 -0.91 0.00 0.00 33.84 32.26 2pfu n VAL 110 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2pfu s ASP 111 N -0.79 5.79 0.45 4.52 -1.08 -1.26 -5.01 116.67 119.29 2pfu s ASP 111 Ca 0.64 -0.24 0.12 0.00 -0.52 0.00 0.00 52.55 52.55 2pfu s ASP 111 Cb -0.55 -1.28 1.00 0.00 -1.46 0.00 0.00 42.92 40.63 2pfu s ASP 111 CO 0.56 -0.30 2.05 0.22 0.52 0.00 0.00 175.17 178.22 2pfu h TYR 112 N 1.11 0.22 0.00 -5.34 3.20 -2.00 -1.09 116.97 113.07 2pfu h TYR 112 Ca -0.47 -0.00 -0.06 0.00 3.14 0.00 0.00 58.73 61.33 2pfu h TYR 112 Cb 1.25 -0.07 -0.01 0.00 1.54 0.00 0.00 36.73 39.44 2pfu h TYR 112 CO 0.47 0.21 -0.30 1.49 -1.64 0.00 0.00 178.16 178.39 2pfu h GLU 113 N 0.23 0.00 0.05 1.82 4.22 -1.99 -2.11 114.58 116.79 2pfu h GLU 113 Ca 0.06 0.00 -0.00 0.00 0.08 0.00 0.00 59.36 59.49 2pfu h GLU 113 Cb 0.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.35 2pfu h GLU 113 CO -0.00 0.30 -0.02 1.15 -2.18 0.00 0.00 179.01 178.26 2pfu h THR 114 N 0.00 1.28 0.00 0.32 2.02 -1.56 -2.48 112.91 112.49 2pfu h THR 114 Ca -0.00 -1.60 -0.02 0.00 0.77 0.00 0.00 66.41 65.56 2pfu h THR 114 Cb 0.67 2.26 -0.00 0.00 -1.74 0.00 0.00 68.15 69.34 2pfu h THR 114 CO 0.04 0.37 -0.08 0.17 0.37 0.00 0.00 175.52 176.39 2pfu h LEU 115 N -0.84 0.00 -0.01 2.58 8.10 -1.47 -2.35 115.31 121.32 2pfu h LEU 115 Ca -0.01 0.00 -0.22 0.00 0.11 0.00 0.00 57.88 57.76 2pfu h LEU 115 Cb 0.66 0.00 0.02 0.00 -0.44 0.00 0.00 40.66 40.90 2pfu h LEU 115 CO 0.01 0.08 -0.86 -0.03 -4.11 0.00 0.00 178.44 173.53 2pfu h MET 116 N 0.00 0.60 -0.61 0.17 4.05 -1.42 -2.19 114.93 115.52 2pfu h MET 116 Ca -0.00 -0.63 0.01 0.00 -0.28 0.00 0.00 59.70 58.80 2pfu h MET 116 Cb 0.19 0.18 -0.03 0.00 -0.80 0.00 0.00 31.60 31.13 2pfu h MET 116 CO 0.01 1.24 0.39 0.87 0.23 0.00 0.00 176.91 179.66 2pfu h LYS 117 N 0.21 0.77 -0.09 0.39 1.79 -0.94 -2.29 116.57 116.41 2pfu h LYS 117 Ca -0.11 -0.05 -0.15 0.00 -2.18 0.00 0.00 60.65 58.17 2pfu h LYS 117 Cb 1.54 -0.17 -0.01 0.00 -1.58 0.00 0.00 32.23 32.00 2pfu h LYS 117 CO 0.17 0.51 -0.58 -0.39 -1.08 0.00 0.00 179.45 178.08 2pfu h VAL 118 N 0.79 1.37 -0.75 0.50 -1.51 -1.55 -2.58 116.25 112.52 2pfu h VAL 118 Ca 0.23 -1.92 0.05 0.00 -1.23 0.00 0.00 66.70 63.83 2pfu h VAL 118 Cb -0.05 1.94 -0.05 0.00 -2.13 0.00 0.00 31.29 31.00 2pfu h VAL 118 CO -0.07 0.57 0.46 -0.03 -1.23 0.00 0.00 177.57 177.27 2pfu h MET 119 N 0.22 0.83 -0.08 5.19 1.85 -0.84 0.16 114.93 122.26 2pfu h MET 119 Ca -0.00 -0.05 -0.23 0.00 -0.61 0.00 0.00 59.70 58.81 2pfu h MET 119 Cb 1.08 -0.19 0.01 0.00 0.43 0.00 0.00 31.60 32.94 2pfu h MET 119 CO 0.09 0.55 -0.86 0.22 -0.40 0.00 0.00 176.91 176.51 2pfu h ASP 120 N 0.86 0.79 -0.18 1.39 1.82 -1.42 -1.88 116.42 117.80 2pfu h ASP 120 Ca 0.32 -0.56 -0.01 0.00 -0.39 0.00 0.00 57.03 56.39 2pfu h ASP 120 Cb 0.12 -0.24 -0.01 0.00 0.68 0.00 0.00 39.33 39.89 2pfu h ASP 120 CO -0.15 1.35 0.07 0.74 -1.61 0.00 0.00 179.24 179.64 2pfu h THR 121 N 0.41 1.16 0.00 2.25 2.02 -1.02 -2.36 112.91 115.36 2pfu h THR 121 Ca -0.07 -0.47 -0.09 0.00 0.77 0.00 0.00 66.41 66.55 2pfu h THR 121 Cb 1.49 1.13 -0.01 0.00 -1.74 0.00 0.00 68.15 69.02 2pfu h THR 121 CO 0.17 0.15 -0.43 0.17 0.37 0.00 0.00 175.52 175.94 2pfu h LEU 122 N 0.14 0.00 -0.84 2.58 8.10 -0.78 -2.33 115.31 122.18 2pfu h LEU 122 Ca 0.06 0.00 -0.07 0.00 0.11 0.00 0.00 57.88 57.98 2pfu h LEU 122 Cb 0.17 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.36 2pfu h LEU 122 CO -0.01 0.43 0.09 0.45 -4.11 0.00 0.00 178.44 175.30 2pfu h HIS 123 N 0.00 1.01 0.00 0.17 3.86 -1.04 -2.20 115.15 116.95 2pfu h HIS 123 Ca -0.00 -0.13 -0.09 0.00 -1.16 0.00 0.00 60.37 58.98 2pfu h HIS 123 Cb 0.88 -0.28 -0.01 0.00 1.06 0.00 0.00 27.41 29.05 2pfu h HIS 123 CO 0.00 0.86 -0.58 -0.56 0.86 0.00 0.00 177.93 178.51 2pfu h GLN 124 N 0.90 0.00 -0.63 2.45 3.07 -1.29 -3.20 115.11 116.41 2pfu h GLN 124 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.92 2pfu h GLN 124 Cb 0.40 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.96 2pfu h GLN 124 CO 0.01 0.38 0.00 0.00 0.09 0.00 0.00 178.83 179.31 2pfu n ALA 125 N -2.23 3.01 0.00 0.06 0.00 -0.89 -5.02 120.51 115.44 2pfu n ALA 125 Ca 0.01 -1.05 0.00 0.00 0.00 0.00 0.00 53.44 52.40 2pfu n ALA 125 Cb 0.71 -1.03 0.00 0.00 0.00 0.00 0.00 19.45 19.13 2pfu n ALA 125 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2pfu n GLY 126 N 0.72 1.32 2.97 0.00 0.00 -0.86 -5.00 105.19 104.34 2pfu n GLY 126 Ca 0.17 -0.85 -0.04 0.00 0.00 0.00 0.00 46.02 45.30 2pfu n GLY 126 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 2pfu n TYR 127 N 3.10 -2.41 0.42 1.61 4.01 -1.25 -4.25 117.16 118.40 2pfu n TYR 127 Ca 0.00 1.05 0.08 0.00 -0.16 0.00 0.00 57.90 58.87 2pfu n TYR 127 Cb 0.00 -2.76 0.10 0.00 -0.31 0.00 0.00 39.34 36.38 2pfu n TYR 127 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 2pfu n LEU 128 N 0.75 2.56 -3.26 7.72 7.99 -1.26 -4.70 117.00 126.80 2pfu n LEU 128 Ca 0.00 -1.26 -0.24 0.00 -0.01 0.00 0.00 56.01 54.50 2pfu n LEU 128 Cb 0.28 -0.08 -0.08 0.00 -0.11 0.00 0.00 43.42 43.43 2pfu n LEU 128 CO 0.30 0.52 -0.28 0.29 -1.51 0.00 0.00 177.39 176.70 2pfu n LYS 129 N 0.89 0.46 -3.79 3.23 5.02 -1.26 -5.07 118.16 117.64 2pfu n LYS 129 Ca 0.11 -3.12 -0.37 0.00 -2.02 0.00 0.00 58.31 52.91 2pfu n LYS 129 Cb 0.42 -1.44 -0.13 0.00 -0.02 0.00 0.00 35.03 33.86 2pfu n LYS 129 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 2pfu s ILE 130 N -0.49 3.54 0.49 -0.18 -1.09 -1.26 -2.40 121.20 119.82 2pfu s ILE 130 Ca 0.34 -1.27 -0.21 0.00 -2.23 0.00 0.00 60.65 57.28 2pfu s ILE 130 Cb 0.11 -3.05 -0.07 0.00 -1.58 0.00 0.00 42.46 37.87 2pfu s ILE 130 CO -0.15 -0.20 1.10 -0.83 -1.23 0.00 0.00 174.94 173.62 2pfu s GLY 131 N 1.42 2.63 -0.53 6.18 0.00 0.79 -4.93 107.32 112.89 2pfu s GLY 131 Ca -0.02 0.76 -0.08 0.00 0.00 0.00 0.00 44.72 45.38 2pfu s GLY 131 CO 0.01 1.13 0.39 1.08 0.00 0.00 0.00 173.10 175.72 2pfu s LEU 132 N -3.43 5.68 0.40 0.66 1.43 -1.26 -2.30 118.68 119.87 2pfu s LEU 132 Ca 0.68 -2.17 -0.27 0.00 -1.03 0.00 0.00 54.13 51.34 2pfu s LEU 132 Cb -0.22 -1.99 -0.10 0.00 0.03 0.00 0.00 46.19 43.91 2pfu s LEU 132 CO 0.26 -0.61 1.43 0.55 0.23 0.00 0.00 176.35 178.21 2pfu n VAL 133 N 4.53 2.34 0.00 -1.59 3.14 -1.26 -4.90 118.33 120.60 2pfu n VAL 133 Ca -0.02 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.86 2pfu n VAL 133 Cb 0.41 -1.84 0.00 0.00 -1.06 0.00 0.00 33.84 31.34 2pfu n VAL 133 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2pfu n GLY 134 N 0.57 4.14 2.57 7.55 0.00 -1.26 -4.94 105.19 113.82 2pfu n GLY 134 Ca 0.04 -1.41 -0.37 0.00 0.00 0.00 0.00 46.02 44.27 2pfu n GLY 134 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2pfu n GLU 135 N -1.44 2.74 -1.35 1.61 0.28 -1.26 -5.03 120.64 116.19 2pfu n GLU 135 Ca 0.00 -3.42 0.17 0.00 -0.16 0.00 0.00 57.16 53.75 2pfu n GLU 135 Cb 0.00 -2.28 -0.07 0.00 1.43 0.00 0.00 31.44 30.52 2pfu n GLU 135 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 2pfu n GLU 136 N -0.76 -2.97 -4.32 3.44 2.13 -1.26 -5.01 120.64 111.89 2pfu n GLU 136 Ca 0.59 2.28 -0.17 0.00 0.66 0.00 0.00 57.16 60.52 2pfu n GLU 136 Cb 0.49 -3.53 -0.10 0.00 0.27 0.00 0.00 31.44 28.57 2pfu n GLU 136 CO 0.00 0.00 0.00 -0.08 -0.41 0.00 0.00 177.13 176.64 2pfu s THR 137 N -3.45 0.74 0.36 6.31 -1.32 -1.26 -5.17 115.64 111.85 2pfu s THR 137 Ca 0.00 -2.00 -0.00 0.00 -1.21 0.00 0.00 61.69 58.48 2pfu s THR 137 Cb 0.00 -2.49 0.00 0.00 -1.51 0.00 0.00 72.50 68.50 2pfu s THR 137 CO 0.00 -0.16 0.47 0.00 -2.21 0.00 0.00 174.62 172.72 2pfu n ALA 138 N -0.43 -0.15 -1.36 11.08 0.00 -1.26 -5.14 120.51 123.25 2pfu n ALA 138 Ca -0.02 -1.73 0.18 0.00 0.00 0.00 0.00 53.44 51.86 2pfu n ALA 138 Cb 0.65 1.40 -0.06 0.00 0.00 0.00 0.00 19.45 21.44 2pfu n ALA 138 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 2pfu n LYS 139 N -0.61 -2.90 -4.03 0.00 4.81 -1.26 -5.04 118.16 109.13 2pfu n LYS 139 Ca 0.02 2.12 -0.13 0.00 -0.87 0.00 0.00 58.31 59.45 2pfu n LYS 139 Cb 0.61 -3.47 -0.03 0.00 0.02 0.00 0.00 35.03 32.15 2pfu n LYS 139 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2pfu s ALA 140 N -2.99 0.45 0.00 3.14 0.00 -1.26 -5.33 121.76 115.76 2pfu s ALA 140 Ca 0.00 -1.35 0.00 0.00 0.00 0.00 0.00 51.96 50.61 2pfu s ALA 140 Cb 0.00 1.07 0.00 0.00 0.00 0.00 0.00 23.12 24.19 2pfu s ALA 140 CO 0.00 -0.83 0.00 1.63 0.00 0.00 0.00 175.76 176.56