#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 -1.36 -0.14 7.83 1.01 -1.26 -5.15 116.67 117.60 2pfu s ASP 44 Ca 0.00 -0.29 -0.07 0.00 0.71 0.00 0.00 52.55 52.90 2pfu s ASP 44 Cb 0.00 1.79 -0.04 0.00 1.01 0.00 0.00 42.92 45.68 2pfu s ASP 44 CO 0.00 -0.20 0.10 0.54 0.21 0.00 0.00 175.17 175.83 2pfu s VAL 45 N 2.32 5.19 0.24 -1.27 0.11 -1.26 -5.09 120.40 120.64 2pfu s VAL 45 Ca 0.15 0.10 -0.26 0.00 -2.93 0.00 0.00 61.98 59.03 2pfu s VAL 45 Cb -0.05 -3.28 -0.09 0.00 -1.53 0.00 0.00 36.38 31.43 2pfu s VAL 45 CO -0.16 0.56 0.86 -0.54 -3.33 0.00 0.00 175.10 172.49 2pfu s LYS 46 N -0.52 4.63 0.46 1.54 3.01 -1.26 -5.07 119.74 122.52 2pfu s LYS 46 Ca 0.11 1.27 0.07 0.00 -1.01 0.00 0.00 55.97 56.41 2pfu s LYS 46 Cb -0.12 -3.11 -0.01 0.00 -1.01 0.00 0.00 37.83 33.58 2pfu s LYS 46 CO 0.02 0.46 0.32 0.14 0.51 0.00 0.00 175.35 176.80 2pfu s VAL 47 N -1.32 2.23 0.59 3.17 -7.23 -1.26 -5.14 120.40 111.43 2pfu s VAL 47 Ca 0.42 -1.50 0.00 0.00 -1.81 0.00 0.00 61.98 59.09 2pfu s VAL 47 Cb -0.22 -2.73 0.05 0.00 0.56 0.00 0.00 36.38 34.03 2pfu s VAL 47 CO 0.27 0.00 0.82 0.20 -0.31 0.00 0.00 175.10 176.08 2pfu s ASN 48 N -4.11 5.11 -0.41 4.85 0.01 -1.26 -5.08 114.94 114.06 2pfu s ASN 48 Ca 0.41 -0.02 0.07 0.00 -0.71 0.00 0.00 52.86 52.61 2pfu s ASN 48 Cb -0.01 -0.78 0.24 0.00 0.41 0.00 0.00 41.25 41.12 2pfu s ASN 48 CO 0.24 -1.28 0.57 0.18 -1.51 0.00 0.00 177.10 175.30 2pfu n LEU 49 N -2.46 -0.53 -4.63 0.60 4.32 -1.26 -5.14 117.00 107.91 2pfu n LEU 49 Ca 0.09 -4.37 -0.29 0.00 -0.02 0.00 0.00 56.01 51.42 2pfu n LEU 49 Cb 0.60 0.67 0.21 0.00 -1.62 0.00 0.00 43.42 43.28 2pfu n LEU 49 CO 0.45 2.03 0.63 -2.16 -1.22 0.00 0.00 177.39 177.12 2pfu s PRO 50 N -0.67 -0.50 -0.30 3.23 0.04 -1.26 -5.09 135.00 130.45 2pfu s PRO 50 Ca 0.34 0.19 -0.18 0.00 0.04 0.00 0.00 61.00 61.40 2pfu s PRO 50 Cb 0.16 -1.66 0.18 0.00 0.04 0.00 0.00 34.50 33.22 2pfu s PRO 50 CO -0.14 -3.29 1.21 0.00 0.04 0.00 0.00 177.00 174.83 2pfu s ALA 51 N -2.99 -3.62 0.15 8.56 0.00 -1.26 -5.14 121.76 117.46 2pfu s ALA 51 Ca 0.68 1.47 -0.31 0.00 0.00 0.00 0.00 51.96 53.80 2pfu s ALA 51 Cb -0.14 -2.49 -0.09 0.00 0.00 0.00 0.00 23.12 20.39 2pfu s ALA 51 CO 0.57 -1.32 1.51 -1.12 0.00 0.00 0.00 175.76 175.39 2pfu s SER 52 N 2.69 6.66 -0.43 0.00 0.01 -1.26 -4.98 113.70 116.39 2pfu s SER 52 Ca -0.05 2.52 0.03 0.00 1.31 0.00 0.00 55.95 59.76 2pfu s SER 52 Cb -0.06 -2.59 0.16 0.00 0.21 0.00 0.00 66.02 63.73 2pfu s SER 52 CO -0.11 -0.77 0.31 0.42 0.41 0.00 0.00 173.24 173.51 2pfu s THR 53 N 1.10 0.69 -0.41 1.44 -4.23 -1.26 -5.02 115.64 107.95 2pfu s THR 53 Ca 0.68 -2.59 0.06 0.00 -1.18 0.00 0.00 61.69 58.66 2pfu s THR 53 Cb -0.41 -1.49 0.18 0.00 1.34 0.00 0.00 72.50 72.12 2pfu s THR 53 CO 0.31 -1.11 0.69 -0.94 -0.54 0.00 0.00 174.62 173.03 2pfu s SER 54 N 0.17 -1.39 -0.60 3.99 1.04 -1.26 -5.07 113.70 110.58 2pfu s SER 54 Ca 0.27 -0.84 0.06 0.00 0.48 0.00 0.00 55.95 55.92 2pfu s SER 54 Cb -0.07 1.79 0.25 0.00 0.10 0.00 0.00 66.02 68.09 2pfu s SER 54 CO -0.12 -0.14 0.72 1.07 0.98 0.00 0.00 173.24 175.75 2pfu n THR 55 N 4.14 1.91 -0.68 2.02 5.66 -1.26 -5.09 114.28 120.98 2pfu n THR 55 Ca 0.11 -5.04 -0.10 0.00 -3.05 0.00 0.00 64.05 55.97 2pfu n THR 55 Cb 0.58 -2.07 0.08 0.00 -1.55 0.00 0.00 70.33 67.37 2pfu n THR 55 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 175.07 171.21 2pfu n PRO 56 N 0.91 -1.75 -4.17 1.09 -0.04 -1.26 -5.10 135.00 124.69 2pfu n PRO 56 Ca 0.29 -0.59 -0.12 0.00 -0.04 0.00 0.00 63.50 63.03 2pfu n PRO 56 Cb 0.43 -0.55 -0.10 0.00 -0.04 0.00 0.00 33.50 33.23 2pfu n PRO 56 CO 0.00 0.00 0.00 1.14 -0.04 0.00 0.00 175.50 176.60 2pfu s GLN 57 N -3.84 0.83 0.18 0.54 -2.07 -1.26 -5.13 119.66 108.90 2pfu s GLN 57 Ca 0.24 -1.23 -0.30 0.00 -1.82 0.00 0.00 55.36 52.24 2pfu s GLN 57 Cb -0.02 -0.36 -0.08 0.00 -1.09 0.00 0.00 33.01 31.46 2pfu s GLN 57 CO 0.18 0.03 1.32 -1.25 -1.32 0.00 0.00 175.29 174.25 2pfu s PRO 58 N -3.27 4.38 -0.14 9.60 0.04 -1.26 -5.02 135.00 139.33 2pfu s PRO 58 Ca 0.08 2.04 -0.12 0.00 0.04 0.00 0.00 61.00 63.04 2pfu s PRO 58 Cb 0.01 -3.21 -0.05 0.00 0.04 0.00 0.00 34.50 31.29 2pfu s PRO 58 CO -0.02 -0.29 0.25 0.50 0.04 0.00 0.00 177.00 177.48 2pfu s ARG 59 N 0.18 4.05 0.93 4.56 3.00 -1.26 -5.09 118.95 125.32 2pfu s ARG 59 Ca 0.58 0.05 -0.12 0.00 -1.00 0.00 0.00 55.73 55.24 2pfu s ARG 59 Cb -0.36 -3.35 0.15 0.00 0.00 0.00 0.00 34.95 31.38 2pfu s ARG 59 CO 0.36 0.41 1.09 -1.25 0.00 0.00 0.00 175.30 175.91 2pfu s PRO 60 N -0.03 1.00 -0.09 5.12 0.04 -1.26 -5.06 135.00 134.72 2pfu s PRO 60 Ca 0.16 0.72 0.02 0.00 0.04 0.00 0.00 61.00 61.94 2pfu s PRO 60 Cb -0.13 -1.79 -0.02 0.00 0.04 0.00 0.00 34.50 32.61 2pfu s PRO 60 CO 0.04 -2.39 -0.15 -1.83 0.04 0.00 0.00 177.00 172.71 2pfu s GLU 61 N -4.95 2.94 0.16 4.56 -1.05 -1.26 -5.13 118.70 113.98 2pfu s GLU 61 Ca 0.64 -0.71 0.07 0.00 -0.15 0.00 0.00 54.97 54.82 2pfu s GLU 61 Cb -0.18 -2.48 -0.04 0.00 -0.44 0.00 0.00 34.13 30.98 2pfu s GLU 61 CO 0.57 0.40 -0.14 -1.59 0.95 0.00 0.00 175.26 175.45 2pfu s LYS 62 N -0.15 1.17 0.81 -4.83 0.00 -1.26 -5.15 119.74 110.33 2pfu s LYS 62 Ca -0.01 -1.42 -0.11 0.00 0.00 0.00 0.00 55.97 54.43 2pfu s LYS 62 Cb -0.14 -0.99 0.08 0.00 0.00 0.00 0.00 37.83 36.79 2pfu s LYS 62 CO 0.03 0.17 1.09 -1.25 0.00 0.00 0.00 175.35 175.40 2pfu s PRO 63 N -3.23 1.95 -0.25 1.78 0.04 -1.26 -5.02 135.00 129.02 2pfu s PRO 63 Ca 0.16 1.06 -0.15 0.00 0.04 0.00 0.00 61.00 62.12 2pfu s PRO 63 Cb -0.02 -1.87 -0.04 0.00 0.04 0.00 0.00 34.50 32.61 2pfu s PRO 63 CO 0.04 -1.83 0.35 0.08 0.04 0.00 0.00 177.00 175.69 2pfu s VAL 64 N -2.91 5.21 -0.12 -0.36 1.01 -1.26 -5.06 120.40 116.89 2pfu s VAL 64 Ca 0.62 0.55 0.02 0.00 0.00 0.00 0.00 61.98 63.17 2pfu s VAL 64 Cb -0.17 -3.68 0.01 0.00 0.00 0.00 0.00 36.38 32.54 2pfu s VAL 64 CO 0.56 0.21 -0.18 -0.47 0.00 0.00 0.00 175.10 175.22 2pfu s TYR 65 N 1.74 2.28 -0.06 5.22 6.14 -1.26 -2.34 117.35 129.06 2pfu s TYR 65 Ca 0.15 -1.12 -0.04 0.00 0.64 0.00 0.00 57.07 56.70 2pfu s TYR 65 Cb -0.15 -1.60 -0.04 0.00 0.42 0.00 0.00 41.96 40.59 2pfu s TYR 65 CO 0.09 -0.54 0.12 -0.51 0.64 0.00 0.00 175.55 175.35 2pfu s LEU 66 N 0.94 4.19 -0.07 6.97 1.43 0.79 -4.74 118.68 128.19 2pfu s LEU 66 Ca -0.06 0.33 0.00 0.00 -1.03 0.00 0.00 54.13 53.37 2pfu s LEU 66 Cb -0.15 -2.23 0.02 0.00 0.03 0.00 0.00 46.19 43.86 2pfu s LEU 66 CO -0.02 0.34 -0.05 -0.44 0.23 0.00 0.00 176.35 176.40 2pfu s SER 67 N -1.41 1.59 0.34 2.29 0.01 -1.26 -0.12 113.70 115.14 2pfu s SER 67 Ca 0.20 -0.19 0.09 0.00 1.31 0.00 0.00 55.95 57.36 2pfu s SER 67 Cb -0.12 -0.61 -0.06 0.00 0.21 0.00 0.00 66.02 65.44 2pfu s SER 67 CO 0.10 -0.10 -0.02 -0.69 0.41 0.00 0.00 173.24 172.94 2pfu s VAL 68 N 1.39 2.57 -0.09 3.43 1.01 0.54 -0.11 120.40 129.14 2pfu s VAL 68 Ca -0.03 -2.04 -0.33 0.00 0.00 0.00 0.00 61.98 59.59 2pfu s VAL 68 Cb -0.13 -2.74 0.15 0.00 0.00 0.00 0.00 36.38 33.65 2pfu s VAL 68 CO -0.03 -0.22 1.42 -1.59 0.00 0.00 0.00 175.10 174.68 2pfu s LYS 69 N -3.68 0.07 1.20 2.72 -2.85 0.43 -1.59 119.74 116.04 2pfu s LYS 69 Ca 0.34 -0.04 0.00 0.00 -1.00 0.00 0.00 55.97 55.27 2pfu s LYS 69 Cb 0.00 0.02 0.00 0.00 -2.06 0.00 0.00 37.83 35.79 2pfu s LYS 69 CO 0.19 -0.03 0.00 0.00 0.10 0.00 0.00 175.35 175.60 2pfu n ALA 70 N -0.49 0.00 -2.13 0.59 0.00 -1.26 -1.12 120.51 116.09 2pfu n ALA 70 Ca -0.10 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.04 2pfu n ALA 70 Cb 0.64 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 20.03 2pfu n ALA 70 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2pfu s ASP 71 N -4.00 5.27 -0.58 0.00 1.01 -1.26 -4.09 116.67 113.02 2pfu s ASP 71 Ca 0.00 -1.66 -0.06 0.00 0.71 0.00 0.00 52.55 51.54 2pfu s ASP 71 Cb 0.00 -2.59 0.01 0.00 1.01 0.00 0.00 42.92 41.35 2pfu s ASP 71 CO 0.00 -2.80 0.62 0.59 0.21 0.00 0.00 175.17 173.79 2pfu n ASN 72 N 13.56 -7.52 -3.64 0.27 3.02 -1.25 -5.04 115.26 114.67 2pfu n ASN 72 Ca 0.45 0.15 -0.18 0.00 -0.03 0.00 0.00 54.58 54.97 2pfu n ASN 72 Cb 0.47 -5.09 -0.16 0.00 -0.61 0.00 0.00 39.78 34.39 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 2pfu s SER 73 N -2.78 1.05 0.24 6.41 0.15 -0.27 -4.14 113.70 114.36 2pfu s SER 73 Ca 0.09 0.13 -0.10 0.00 0.70 0.00 0.00 55.95 56.77 2pfu s SER 73 Cb -0.03 0.19 -0.07 0.00 -1.71 0.00 0.00 66.02 64.41 2pfu s SER 73 CO 0.71 -0.27 0.56 -0.04 1.20 0.00 0.00 173.24 175.41 2pfu s MET 74 N 2.27 3.81 -0.31 5.44 -1.94 -1.17 -0.43 119.30 126.97 2pfu s MET 74 Ca 0.04 0.29 0.04 0.00 -1.71 0.00 0.00 55.69 54.35 2pfu s MET 74 Cb -0.13 -2.63 0.18 0.00 2.01 0.00 0.00 34.83 34.26 2pfu s MET 74 CO -0.07 0.30 0.51 0.12 -0.01 0.00 0.00 175.02 175.87 2pfu s PHE 75 N -1.84 -1.40 0.68 -0.03 2.19 0.84 -2.47 117.98 115.94 2pfu s PHE 75 Ca 0.48 0.54 -0.13 0.00 0.33 0.00 0.00 56.93 58.15 2pfu s PHE 75 Cb -0.11 0.08 0.01 0.00 -1.31 0.00 0.00 43.02 41.68 2pfu s PHE 75 CO 0.21 -1.05 1.08 0.42 1.83 0.00 0.00 175.22 177.71 2pfu s ILE 76 N 2.49 3.58 0.53 3.12 -1.09 -0.94 -4.26 121.20 124.64 2pfu s ILE 76 Ca 0.11 0.63 0.40 0.00 -2.23 0.00 0.00 60.65 59.56 2pfu s ILE 76 Cb -0.11 -3.19 0.60 0.00 -1.58 0.00 0.00 42.46 38.18 2pfu s ILE 76 CO -0.24 -0.56 1.72 1.23 -1.23 0.00 0.00 174.94 175.86 2pfu h GLY 77 N -0.31 0.15 -5.05 6.18 0.00 -1.97 -2.83 103.07 99.24 2pfu h GLY 77 Ca -0.45 -0.02 -0.24 0.00 0.00 0.00 0.00 47.33 46.62 2pfu h GLY 77 CO 0.55 -0.03 -0.59 0.70 0.00 0.00 0.00 176.54 177.17 2pfu n ASN 78 N -4.16 -0.75 -2.72 0.19 5.03 -1.26 -5.03 115.26 106.56 2pfu n ASN 78 Ca 0.32 -2.41 -0.00 0.00 0.87 0.00 0.00 54.58 53.36 2pfu n ASN 78 Cb 1.49 0.46 0.02 0.00 -1.02 0.00 0.00 39.78 40.73 2pfu n ASN 78 CO 0.00 0.00 0.00 -0.62 -1.83 0.00 0.00 177.26 174.81 2pfu s ASP 79 N -1.85 -0.31 0.40 6.41 -1.08 -1.07 -5.16 116.67 114.01 2pfu s ASP 79 Ca 0.20 -0.25 -0.25 0.00 -0.52 0.00 0.00 52.55 51.73 2pfu s ASP 79 Cb 0.42 0.40 -0.08 0.00 -1.46 0.00 0.00 42.92 42.19 2pfu s ASP 79 CO -0.07 -0.02 1.19 -2.16 0.52 0.00 0.00 175.17 174.63 2pfu s PRO 80 N 1.53 4.03 0.30 4.34 0.04 -1.26 -2.20 135.00 141.78 2pfu s PRO 80 Ca 0.18 1.89 -0.05 0.00 0.04 0.00 0.00 61.00 63.06 2pfu s PRO 80 Cb 0.07 -2.68 0.02 0.00 0.04 0.00 0.00 34.50 31.95 2pfu s PRO 80 CO -0.13 -0.35 0.48 1.33 0.04 0.00 0.00 177.00 178.36 2pfu n VAL 81 N 0.07 0.00 -4.57 -0.36 0.24 -1.03 -4.91 118.33 107.77 2pfu n VAL 81 Ca 0.04 -1.28 -0.26 0.00 -2.04 0.00 0.00 64.34 60.80 2pfu n VAL 81 Cb 0.46 0.88 -0.11 0.00 -1.47 0.00 0.00 33.84 33.60 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 -2.61 1.66 -1.08 3.34 2.01 -1.26 -3.02 115.64 114.68 2pfu s THR 82 Ca 0.21 -2.00 0.18 0.00 0.31 0.00 0.00 61.69 60.39 2pfu s THR 82 Cb -0.02 -2.87 0.18 0.00 0.01 0.00 0.00 72.50 69.81 2pfu s THR 82 CO 0.15 0.00 1.58 -0.67 -0.69 0.00 0.00 174.62 174.99 2pfu n ASP 83 N -0.91 0.00 -0.04 3.53 2.03 -1.26 -0.12 116.55 119.78 2pfu n ASP 83 Ca -0.05 0.41 -0.08 0.00 0.52 0.00 0.00 54.79 55.59 2pfu n ASP 83 Cb 0.67 -0.46 -0.14 0.00 -0.72 0.00 0.00 41.12 40.47 2pfu n ASP 83 CO 0.00 0.00 0.00 1.21 -1.92 0.00 0.00 177.20 176.49 2pfu n GLU 84 N -1.46 0.65 -0.15 -0.67 2.13 -1.26 -4.27 120.64 115.61 2pfu n GLU 84 Ca 0.05 0.17 0.05 0.00 0.66 0.00 0.00 57.16 58.10 2pfu n GLU 84 Cb 0.20 -1.69 0.12 0.00 0.27 0.00 0.00 31.44 30.34 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 -2.91 1.45 -0.11 6.31 5.66 -1.06 -4.65 114.28 118.97 2pfu n THR 85 Ca -0.22 -1.45 -0.04 0.00 -3.05 0.00 0.00 64.05 59.29 2pfu n THR 85 Cb 1.06 0.19 0.17 0.00 -1.55 0.00 0.00 70.33 70.20 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 0.87 0.79 0.23 1.09 -0.00 -0.70 -1.12 114.93 116.08 2pfu h MET 86 Ca 0.00 -0.20 -0.01 0.00 -0.00 0.00 0.00 59.70 59.49 2pfu h MET 86 Cb 0.85 -0.10 0.00 0.00 -0.00 0.00 0.00 31.60 32.36 2pfu h MET 86 CO 0.04 0.79 -0.11 0.82 -0.00 0.00 0.00 176.91 178.45 2pfu h ILE 87 N 0.74 0.77 -0.31 -0.10 1.08 -1.84 -1.38 117.51 116.46 2pfu h ILE 87 Ca 0.15 -0.89 0.05 0.00 -0.39 0.00 0.00 64.86 63.78 2pfu h ILE 87 Cb 0.42 1.21 -0.05 0.00 -3.07 0.00 0.00 36.82 35.34 2pfu h ILE 87 CO 0.02 0.17 0.01 0.71 -0.69 0.00 0.00 178.15 178.37 2pfu h THR 88 N -0.82 0.79 -0.42 -0.27 1.35 -1.86 -0.59 112.91 111.08 2pfu h THR 88 Ca -0.03 -0.04 -0.00 0.00 -0.55 0.00 0.00 66.41 65.79 2pfu h THR 88 Cb 0.51 0.67 -0.02 0.00 -1.73 0.00 0.00 68.15 67.58 2pfu h THR 88 CO 0.05 0.02 0.25 0.00 -0.25 0.00 0.00 175.52 175.59 2pfu h ALA 89 N 1.26 0.54 -0.45 6.62 0.00 -1.28 -2.09 119.26 123.86 2pfu h ALA 89 Ca 0.15 -0.06 0.04 0.00 0.00 0.00 0.00 54.91 55.04 2pfu h ALA 89 Cb 0.19 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.77 2pfu h ALA 89 CO -0.24 0.03 0.21 -0.07 0.00 0.00 0.00 179.25 179.18 2pfu h LEU 90 N 0.55 0.28 -1.79 0.00 3.38 -0.73 -0.97 115.31 116.04 2pfu h LEU 90 Ca 0.15 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.13 2pfu h LEU 90 Cb 0.00 -0.02 -0.00 0.00 0.09 0.00 0.00 40.66 40.73 2pfu h LEU 90 CO -0.03 0.20 -0.10 0.78 0.09 0.00 0.00 178.44 179.38 2pfu h ASN 91 N 0.42 0.00 0.17 -0.43 2.35 -0.87 0.24 115.58 117.46 2pfu h ASN 91 Ca 0.20 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.94 2pfu h ASN 91 Cb 0.13 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.50 2pfu h ASN 91 CO -0.16 0.10 -0.08 0.00 -1.65 0.00 0.00 177.43 175.64 2pfu h ALA 92 N 1.90 -0.23 0.10 -0.83 0.00 -0.51 0.34 119.26 120.03 2pfu h ALA 92 Ca -0.00 -0.21 -0.00 0.00 0.00 0.00 0.00 54.91 54.70 2pfu h ALA 92 Cb 0.18 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.06 2pfu h ALA 92 CO 0.01 -0.41 -0.05 -0.07 0.00 0.00 0.00 179.25 178.74 2pfu h LEU 93 N -0.67 -0.11 -0.00 0.00 3.38 -1.13 -3.00 115.31 113.77 2pfu h LEU 93 Ca -0.02 -0.39 0.00 0.00 0.09 0.00 0.00 57.88 57.56 2pfu h LEU 93 Cb 0.49 0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.26 2pfu h LEU 93 CO 0.04 0.36 0.00 0.35 0.09 0.00 0.00 178.44 179.28 2pfu n THR 94 N -4.93 0.90 -2.16 0.22 -2.24 0.84 -4.86 114.28 102.05 2pfu n THR 94 Ca -0.09 0.22 -0.17 0.00 -2.27 0.00 0.00 64.05 61.75 2pfu n THR 94 Cb 0.25 -0.95 -0.02 0.00 -2.10 0.00 0.00 70.33 67.51 2pfu n THR 94 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 2pfu n GLU 95 N -1.50 -1.34 -1.60 -0.78 2.13 0.84 -2.15 120.64 116.23 2pfu n GLU 95 Ca 0.04 0.89 0.00 0.00 0.66 0.00 0.00 57.16 58.75 2pfu n GLU 95 Cb 0.19 -5.30 0.00 0.00 0.27 0.00 0.00 31.44 26.59 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 -0.98 0.64 3.11 8.31 0.00 0.83 -4.97 105.19 112.13 2pfu n GLY 96 Ca -0.20 -0.75 -0.34 0.00 0.00 0.00 0.00 46.02 44.73 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 -3.37 2.08 -0.14 1.61 1.02 -0.92 -4.92 119.74 115.10 2pfu s LYS 97 Ca 0.00 -1.57 0.19 0.00 0.02 0.00 0.00 55.97 54.61 2pfu s LYS 97 Cb 0.00 -3.27 -0.26 0.00 -0.52 0.00 0.00 37.83 33.77 2pfu s LYS 97 CO 0.00 -0.82 0.23 0.36 -0.92 0.00 0.00 175.35 174.20 2pfu n LYS 98 N 4.51 0.68 -0.16 1.68 2.85 -1.26 -4.29 118.16 122.16 2pfu n LYS 98 Ca -0.06 -0.03 0.25 0.00 -1.05 0.00 0.00 58.31 57.42 2pfu n LYS 98 Cb 0.42 -1.55 0.67 0.00 -0.65 0.00 0.00 35.03 33.93 2pfu n LYS 98 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 177.40 176.91 2pfu h ASP 99 N 0.00 0.09 -3.34 -5.58 3.32 -1.92 -3.40 116.42 105.59 2pfu h ASP 99 Ca -0.39 0.01 -0.57 0.00 0.02 0.00 0.00 57.03 56.10 2pfu h ASP 99 Cb 1.92 -0.01 0.13 0.00 0.22 0.00 0.00 39.33 41.59 2pfu h ASP 99 CO 0.03 0.04 0.28 0.41 -1.72 0.00 0.00 179.24 178.27 2pfu n THR 100 N -4.34 2.74 -2.25 0.35 -1.04 -1.26 -4.50 114.28 103.98 2pfu n THR 100 Ca 0.17 -0.50 -0.42 0.00 -2.04 0.00 0.00 64.05 61.26 2pfu n THR 100 Cb 0.84 -1.31 -0.03 0.00 -1.82 0.00 0.00 70.33 68.02 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 -1.29 3.70 -0.14 12.58 2.01 -1.25 -4.69 115.64 126.55 2pfu s THR 101 Ca 0.65 0.65 -0.02 0.00 0.31 0.00 0.00 61.69 63.28 2pfu s THR 101 Cb -0.51 -4.13 -0.02 0.00 0.01 0.00 0.00 72.50 67.85 2pfu s THR 101 CO 0.55 -0.84 -0.09 -0.63 -0.69 0.00 0.00 174.62 172.92 2pfu s ILE 102 N 6.44 3.42 -0.17 1.82 1.09 -1.00 -4.26 121.20 128.53 2pfu s ILE 102 Ca 0.63 -0.53 -0.20 0.00 -1.10 0.00 0.00 60.65 59.45 2pfu s ILE 102 Cb -0.14 -2.47 -0.03 0.00 -1.06 0.00 0.00 42.46 38.76 2pfu s ILE 102 CO 0.29 0.51 0.59 -0.36 -0.10 0.00 0.00 174.94 175.86 2pfu s PHE 103 N 0.37 3.42 -0.52 3.97 0.40 -0.99 -0.12 117.98 124.51 2pfu s PHE 103 Ca -0.08 0.92 -0.19 0.00 -0.60 0.00 0.00 56.93 56.98 2pfu s PHE 103 Cb -0.15 -2.73 0.07 0.00 0.51 0.00 0.00 43.02 40.72 2pfu s PHE 103 CO 0.04 -0.07 0.63 0.12 0.70 0.00 0.00 175.22 176.64 2pfu s PHE 104 N 1.51 3.05 -0.39 0.36 5.36 -0.51 -0.15 117.98 127.21 2pfu s PHE 104 Ca 0.28 -0.65 -0.16 0.00 -0.96 0.00 0.00 56.93 55.45 2pfu s PHE 104 Cb -0.16 -3.62 0.01 0.00 -0.34 0.00 0.00 43.02 38.91 2pfu s PHE 104 CO 0.11 -1.07 0.35 0.50 -1.46 0.00 0.00 175.22 173.65 2pfu s ARG 105 N 2.58 3.21 -0.10 10.12 6.06 0.83 -4.04 118.95 137.61 2pfu s ARG 105 Ca 0.14 -0.75 -0.10 0.00 -2.50 0.00 0.00 55.73 52.52 2pfu s ARG 105 Cb -0.21 -3.91 -0.05 0.00 0.06 0.00 0.00 34.95 30.84 2pfu s ARG 105 CO 0.10 -0.70 0.22 0.00 -2.50 0.00 0.00 175.30 172.43 2pfu s ALA 106 N 1.91 3.79 0.66 6.12 0.00 -1.26 -0.34 121.76 132.64 2pfu s ALA 106 Ca 0.09 -0.53 -0.13 0.00 0.00 0.00 0.00 51.96 51.40 2pfu s ALA 106 Cb -0.18 -2.13 -0.01 0.00 0.00 0.00 0.00 23.12 20.80 2pfu s ALA 106 CO 0.12 0.48 1.06 -0.51 0.00 0.00 0.00 175.76 176.91 2pfu s ASP 107 N -0.74 5.50 0.63 0.00 1.11 -0.62 -4.92 116.67 117.64 2pfu s ASP 107 Ca 0.16 1.70 0.39 0.00 0.18 0.00 0.00 52.55 54.98 2pfu s ASP 107 Cb -0.13 -2.51 2.15 0.00 1.07 0.00 0.00 42.92 43.50 2pfu s ASP 107 CO 0.06 -1.36 2.31 0.07 1.18 0.00 0.00 175.17 177.42 2pfu h LYS 108 N -0.30 0.00 0.00 8.23 2.10 -1.98 0.71 116.57 125.32 2pfu h LYS 108 Ca -0.45 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.20 2pfu h LYS 108 Cb 1.21 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.54 2pfu h LYS 108 CO 0.57 0.01 -0.07 1.79 -2.00 0.00 0.00 179.45 179.74 2pfu h THR 109 N 0.00 0.00 -3.98 0.07 1.35 -1.95 -3.46 112.91 104.95 2pfu h THR 109 Ca -0.00 -0.62 -0.52 0.00 -0.55 0.00 0.00 66.41 64.72 2pfu h THR 109 Cb 0.04 1.58 0.09 0.00 -1.73 0.00 0.00 68.15 68.12 2pfu h THR 109 CO 0.00 0.00 0.58 -0.69 -0.25 0.00 0.00 175.52 175.16 2pfu s VAL 110 N -3.14 2.66 0.29 6.82 1.01 0.24 -4.63 120.40 123.64 2pfu s VAL 110 Ca 0.09 0.55 0.09 0.00 0.00 0.00 0.00 61.98 62.71 2pfu s VAL 110 Cb 0.11 -3.30 -0.06 0.00 0.00 0.00 0.00 36.38 33.13 2pfu s VAL 110 CO 0.63 0.04 -0.13 -0.62 0.00 0.00 0.00 175.10 175.02 2pfu s ASP 111 N -0.94 3.30 0.56 3.32 2.15 -1.26 -4.96 116.67 118.84 2pfu s ASP 111 Ca 0.61 -1.11 0.28 0.00 0.43 0.00 0.00 52.55 52.75 2pfu s ASP 111 Cb -0.36 -0.26 1.49 0.00 -0.30 0.00 0.00 42.92 43.49 2pfu s ASP 111 CO 0.45 -0.14 1.98 0.22 -0.17 0.00 0.00 175.17 177.50 2pfu h TYR 112 N 2.24 0.00 -0.08 -5.34 3.20 -1.99 -1.92 116.97 113.09 2pfu h TYR 112 Ca -0.40 0.00 0.04 0.00 3.14 0.00 0.00 58.73 61.51 2pfu h TYR 112 Cb 1.25 0.00 -0.05 0.00 1.54 0.00 0.00 36.73 39.46 2pfu h TYR 112 CO 0.76 0.00 -0.28 0.93 -1.64 0.00 0.00 178.16 177.93 2pfu h GLU 113 N 0.00 -0.37 -0.03 1.82 5.08 -2.01 -1.73 114.58 117.35 2pfu h GLU 113 Ca 0.21 0.03 -0.12 0.00 -1.00 0.00 0.00 59.36 58.47 2pfu h GLU 113 Cb 0.99 0.08 -0.02 0.00 0.50 0.00 0.00 28.75 30.31 2pfu h GLU 113 CO -0.00 -0.24 -0.55 1.79 -1.00 0.00 0.00 179.01 179.00 2pfu h THR 114 N -0.38 1.39 -0.93 1.13 1.35 -1.76 -2.78 112.91 110.92 2pfu h THR 114 Ca 0.08 -1.89 0.09 0.00 -0.55 0.00 0.00 66.41 64.14 2pfu h THR 114 Cb 0.50 1.99 -0.07 0.00 -1.73 0.00 0.00 68.15 68.85 2pfu h THR 114 CO -0.29 0.55 0.60 0.25 -0.25 0.00 0.00 175.52 176.37 2pfu h LEU 115 N 0.06 0.88 0.00 3.87 6.46 -0.99 0.37 115.31 125.97 2pfu h LEU 115 Ca -0.00 0.02 -0.01 0.00 -0.12 0.00 0.00 57.88 57.77 2pfu h LEU 115 Cb 1.00 -0.16 0.00 0.00 -0.73 0.00 0.00 40.66 40.76 2pfu h LEU 115 CO 0.08 0.53 -0.04 0.24 -0.62 0.00 0.00 178.44 178.62 2pfu h MET 116 N 0.98 0.02 -0.66 1.25 2.86 -1.25 -1.82 114.93 116.30 2pfu h MET 116 Ca 0.42 -0.03 0.12 0.00 -2.06 0.00 0.00 59.70 58.16 2pfu h MET 116 Cb 0.33 0.01 -0.09 0.00 0.06 0.00 0.00 31.60 31.92 2pfu h MET 116 CO -0.18 0.93 0.20 0.87 1.06 0.00 0.00 176.91 179.78 2pfu h LYS 117 N -0.87 0.33 -0.01 1.72 1.79 -1.23 -0.24 116.57 118.06 2pfu h LYS 117 Ca -0.01 -0.02 -0.17 0.00 -2.18 0.00 0.00 60.65 58.28 2pfu h LYS 117 Cb 0.95 -0.07 -0.02 0.00 -1.58 0.00 0.00 32.23 31.50 2pfu h LYS 117 CO 0.01 0.22 -0.77 -0.39 -1.08 0.00 0.00 179.45 177.44 2pfu h VAL 118 N 0.34 1.51 -0.43 0.50 -1.51 -1.04 -2.63 116.25 112.98 2pfu h VAL 118 Ca 0.35 -2.51 0.00 0.00 -1.23 0.00 0.00 66.70 63.31 2pfu h VAL 118 Cb 0.52 2.36 -0.02 0.00 -2.13 0.00 0.00 31.29 32.02 2pfu h VAL 118 CO -0.40 0.72 0.28 -0.03 -1.23 0.00 0.00 177.57 176.92 2pfu h MET 119 N 0.05 0.58 -0.22 5.19 1.85 -0.19 -0.78 114.93 121.41 2pfu h MET 119 Ca -0.02 -0.04 -0.19 0.00 -0.61 0.00 0.00 59.70 58.84 2pfu h MET 119 Cb 1.35 -0.13 0.01 0.00 0.43 0.00 0.00 31.60 33.26 2pfu h MET 119 CO 0.11 0.40 -0.62 0.22 -0.40 0.00 0.00 176.91 176.61 2pfu h ASP 120 N 0.58 0.93 0.12 1.39 1.82 -1.25 -1.91 116.42 118.11 2pfu h ASP 120 Ca 0.16 -0.58 0.01 0.00 -0.39 0.00 0.00 57.03 56.23 2pfu h ASP 120 Cb -0.05 -0.27 -0.02 0.00 0.68 0.00 0.00 39.33 39.67 2pfu h ASP 120 CO -0.03 1.34 -0.17 0.74 -1.61 0.00 0.00 179.24 179.51 2pfu h THR 121 N 0.56 0.62 0.00 2.25 2.02 -1.25 -1.19 112.91 115.93 2pfu h THR 121 Ca -0.02 0.00 -0.07 0.00 0.77 0.00 0.00 66.41 67.10 2pfu h THR 121 Cb 1.24 0.62 -0.01 0.00 -1.74 0.00 0.00 68.15 68.27 2pfu h THR 121 CO 0.13 0.00 -0.32 0.17 0.37 0.00 0.00 175.52 175.87 2pfu h LEU 122 N -0.34 0.00 -0.71 2.58 8.10 -1.21 -1.81 115.31 121.93 2pfu h LEU 122 Ca 0.02 0.00 -0.09 0.00 0.11 0.00 0.00 57.88 57.92 2pfu h LEU 122 Cb 0.34 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.54 2pfu h LEU 122 CO -0.07 0.32 0.03 0.45 -4.11 0.00 0.00 178.44 175.06 2pfu h HIS 123 N 0.00 1.11 0.00 0.17 3.86 -0.68 -2.33 115.15 117.28 2pfu h HIS 123 Ca -0.00 -0.17 -0.08 0.00 -1.16 0.00 0.00 60.37 58.95 2pfu h HIS 123 Cb 0.65 -0.30 -0.01 0.00 1.06 0.00 0.00 27.41 28.81 2pfu h HIS 123 CO 0.00 0.97 -0.53 -0.56 0.86 0.00 0.00 177.93 178.67 2pfu h GLN 124 N 0.95 0.00 -0.64 2.45 3.07 -0.99 -3.20 115.11 116.75 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 0.50 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.06 2pfu h GLN 124 CO 0.02 0.32 0.00 0.00 0.09 0.00 0.00 178.83 179.26 2pfu n ALA 125 N -2.21 3.02 0.00 0.06 0.00 -0.70 -5.02 120.51 115.65 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 0.69 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 19.10 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 0.71 1.18 2.95 0.00 0.00 -0.90 -5.00 105.19 104.13 2pfu n GLY 126 Ca 0.17 -1.01 -0.02 0.00 0.00 0.00 0.00 46.02 45.16 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 2.76 -2.34 0.23 1.61 4.01 -1.25 -4.22 117.16 117.96 2pfu n TYR 127 Ca 0.00 1.03 0.06 0.00 -0.16 0.00 0.00 57.90 58.82 2pfu n TYR 127 Cb 0.00 -2.73 0.09 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 0.84 2.30 -3.26 7.72 4.77 -1.26 -4.74 117.00 123.37 2pfu n LEU 128 Ca 0.00 -1.36 -0.24 0.00 -0.03 0.00 0.00 56.01 54.38 2pfu n LEU 128 Cb 0.26 -0.08 -0.08 0.00 -2.33 0.00 0.00 43.42 41.18 2pfu n LEU 128 CO 0.28 0.50 -0.28 0.29 -1.33 0.00 0.00 177.39 176.84 2pfu n LYS 129 N 0.59 0.47 -3.87 3.23 4.01 -1.26 -5.08 118.16 116.24 2pfu n LYS 129 Ca 0.08 -3.13 -0.36 0.00 -0.51 0.00 0.00 58.31 54.40 2pfu n LYS 129 Cb 0.33 -1.43 -0.13 0.00 -0.51 0.00 0.00 35.03 33.29 2pfu n LYS 129 CO 0.00 0.00 0.00 0.42 -1.11 0.00 0.00 177.40 176.71 2pfu s ILE 130 N -0.51 3.17 0.39 -0.18 -1.09 -1.26 -2.39 121.20 119.34 2pfu s ILE 130 Ca 0.34 -1.32 -0.25 0.00 -2.23 0.00 0.00 60.65 57.19 2pfu s ILE 130 Cb 0.11 -2.81 -0.09 0.00 -1.58 0.00 0.00 42.46 38.09 2pfu s ILE 130 CO -0.15 -0.11 1.13 -0.83 -1.23 0.00 0.00 174.94 173.75 2pfu s GLY 131 N 1.29 2.84 -0.60 6.18 0.00 0.83 -4.89 107.32 112.98 2pfu s GLY 131 Ca -0.04 0.89 -0.12 0.00 0.00 0.00 0.00 44.72 45.45 2pfu s GLY 131 CO -0.00 1.39 0.51 1.08 0.00 0.00 0.00 173.10 176.07 2pfu s LEU 132 N -2.48 6.06 0.48 0.66 1.43 -1.26 -1.42 118.68 122.14 2pfu s LEU 132 Ca 0.57 -2.17 -0.24 0.00 -1.03 0.00 0.00 54.13 51.25 2pfu s LEU 132 Cb -0.28 -2.10 -0.08 0.00 0.03 0.00 0.00 46.19 43.76 2pfu s LEU 132 CO 0.36 -0.68 1.36 0.55 0.23 0.00 0.00 176.35 178.17 2pfu n VAL 133 N 4.62 3.06 -3.31 -1.59 3.14 -1.26 -3.57 118.33 119.43 2pfu n VAL 133 Ca -0.03 -0.50 -0.13 0.00 -2.96 0.00 0.00 64.34 60.72 2pfu n VAL 133 Cb 0.42 -1.71 0.03 0.00 -1.06 0.00 0.00 33.84 31.52 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 0.70 -1.17 1.84 7.55 0.00 -1.26 -4.89 105.19 107.95 2pfu n GLY 134 Ca 0.07 0.52 -0.10 0.00 0.00 0.00 0.00 46.02 46.52 2pfu n GLY 134 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2pfu n GLU 135 N -2.83 2.79 -2.28 1.61 2.13 -1.23 -4.97 120.64 115.87 2pfu n GLU 135 Ca -0.07 -2.44 -0.02 0.00 0.66 0.00 0.00 57.16 55.29 2pfu n GLU 135 Cb 0.58 -2.00 -0.02 0.00 0.27 0.00 0.00 31.44 30.26 2pfu n GLU 135 CO 0.00 0.00 0.00 -1.91 -0.41 0.00 0.00 177.13 174.81 2pfu n GLU 136 N -0.32 -4.20 -2.06 5.31 2.13 -1.26 -4.83 120.64 115.41 2pfu n GLU 136 Ca 0.38 3.17 -0.39 0.00 0.66 0.00 0.00 57.16 60.98 2pfu n GLU 136 Cb 1.28 -4.27 -0.00 0.00 0.27 0.00 0.00 31.44 28.71 2pfu n GLU 136 CO 0.00 0.00 0.00 -2.37 -0.41 0.00 0.00 177.13 174.35 2pfu n THR 137 N 1.51 5.24 -3.35 6.31 5.66 -1.26 -4.89 114.28 123.50 2pfu n THR 137 Ca -0.17 -4.49 -0.04 0.00 -3.05 0.00 0.00 64.05 56.30 2pfu n THR 137 Cb 0.26 -1.95 0.01 0.00 -1.55 0.00 0.00 70.33 67.11 2pfu n THR 137 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2pfu n ALA 138 N 1.35 -0.73 -3.66 1.79 0.00 -1.26 -5.17 120.51 112.83 2pfu n ALA 138 Ca 0.59 -0.54 -0.07 0.00 0.00 0.00 0.00 53.44 53.43 2pfu n ALA 138 Cb 0.27 0.43 -0.08 0.00 0.00 0.00 0.00 19.45 20.07 2pfu n ALA 138 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 2pfu s LYS 139 N -2.05 0.54 -0.08 0.00 1.02 -1.26 -5.15 119.74 112.76 2pfu s LYS 139 Ca 0.07 1.15 0.01 0.00 0.02 0.00 0.00 55.97 57.22 2pfu s LYS 139 Cb -0.02 0.32 0.02 0.00 -0.52 0.00 0.00 37.83 37.63 2pfu s LYS 139 CO 0.05 -0.18 -0.07 0.00 -0.92 0.00 0.00 175.35 174.22 2pfu s ALA 140 N 2.06 1.08 0.00 5.17 0.00 -1.26 -5.32 121.76 123.49 2pfu s ALA 140 Ca -0.07 -0.34 0.00 0.00 0.00 0.00 0.00 51.96 51.55 2pfu s ALA 140 Cb -0.09 -0.66 0.00 0.00 0.00 0.00 0.00 23.12 22.37 2pfu s ALA 140 CO -0.17 -0.15 0.29 0.36 0.00 0.00 0.00 175.76 176.10