#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 -0.43 0.01 7.83 -1.08 -1.26 -5.18 116.67 116.57 2pfu s ASP 44 Ca 0.00 0.63 0.00 0.00 -0.52 0.00 0.00 52.55 52.66 2pfu s ASP 44 Cb 0.00 1.36 -0.01 0.00 -1.46 0.00 0.00 42.92 42.80 2pfu s ASP 44 CO 0.00 -0.09 -0.02 0.54 0.52 0.00 0.00 175.17 176.12 2pfu s VAL 45 N 1.85 0.07 -0.30 1.11 0.11 -1.26 -5.13 120.40 116.86 2pfu s VAL 45 Ca -0.05 -0.58 -0.03 0.00 -2.93 0.00 0.00 61.98 58.39 2pfu s VAL 45 Cb -0.04 -0.17 0.11 0.00 -1.53 0.00 0.00 36.38 34.75 2pfu s VAL 45 CO -0.15 -0.32 0.17 -0.54 -3.33 0.00 0.00 175.10 170.93 2pfu s LYS 46 N -0.93 0.28 0.32 1.54 1.02 -1.26 -5.13 119.74 115.59 2pfu s LYS 46 Ca -0.10 -0.62 -0.29 0.00 0.02 0.00 0.00 55.97 54.98 2pfu s LYS 46 Cb -0.06 -1.10 -0.11 0.00 -0.52 0.00 0.00 37.83 36.04 2pfu s LYS 46 CO -0.01 -1.06 1.47 0.08 -0.92 0.00 0.00 175.35 174.92 2pfu s VAL 47 N 1.94 2.30 0.04 3.17 1.01 -1.26 -5.02 120.40 122.58 2pfu s VAL 47 Ca 0.11 0.27 0.06 0.00 0.00 0.00 0.00 61.98 62.43 2pfu s VAL 47 Cb -0.17 -3.18 -0.02 0.00 0.00 0.00 0.00 36.38 33.01 2pfu s VAL 47 CO -0.29 0.06 -0.19 0.54 0.00 0.00 0.00 175.10 175.22 2pfu s ASN 48 N 0.05 2.21 -0.47 3.32 4.22 -1.26 -5.08 114.94 117.93 2pfu s ASN 48 Ca 0.56 -0.49 0.06 0.00 -2.14 0.00 0.00 52.86 50.86 2pfu s ASN 48 Cb -0.45 -0.18 0.23 0.00 1.28 0.00 0.00 41.25 42.14 2pfu s ASN 48 CO 0.54 0.13 0.76 -0.11 -2.04 0.00 0.00 177.10 176.38 2pfu n LEU 49 N 1.93 -2.15 -4.77 3.54 -0.00 -1.26 -5.15 117.00 109.15 2pfu n LEU 49 Ca -0.17 -3.64 -0.34 0.00 -0.00 0.00 0.00 56.01 51.86 2pfu n LEU 49 Cb 0.54 0.77 0.02 0.00 -0.00 0.00 0.00 43.42 44.75 2pfu n LEU 49 CO 0.23 2.00 0.76 -2.16 -0.00 0.00 0.00 177.39 178.23 2pfu s PRO 50 N 0.25 3.11 -0.32 1.96 0.04 -1.26 -5.03 135.00 133.75 2pfu s PRO 50 Ca 0.33 1.51 -0.10 0.00 0.04 0.00 0.00 61.00 62.78 2pfu s PRO 50 Cb 0.18 -1.98 0.19 0.00 0.04 0.00 0.00 34.50 32.93 2pfu s PRO 50 CO -0.19 -1.02 1.06 0.00 0.04 0.00 0.00 177.00 176.89 2pfu s ALA 51 N -2.02 -4.52 0.21 8.56 0.00 -1.26 -5.18 121.76 117.56 2pfu s ALA 51 Ca 0.70 1.29 0.01 0.00 0.00 0.00 0.00 51.96 53.96 2pfu s ALA 51 Cb -0.22 -3.02 -0.05 0.00 0.00 0.00 0.00 23.12 19.83 2pfu s ALA 51 CO 0.33 -2.51 0.07 -1.12 0.00 0.00 0.00 175.76 172.53 2pfu s SER 52 N 1.93 0.98 -1.61 0.00 0.01 -1.26 -4.85 113.70 108.90 2pfu s SER 52 Ca 0.15 -1.30 -0.16 0.00 1.31 0.00 0.00 55.95 55.95 2pfu s SER 52 Cb 0.04 0.19 0.12 0.00 0.21 0.00 0.00 66.02 66.58 2pfu s SER 52 CO -0.15 -0.69 0.87 0.35 0.41 0.00 0.00 173.24 174.02 2pfu n THR 53 N -0.33 -1.46 -1.36 1.44 -2.24 -1.26 -4.84 114.28 104.23 2pfu n THR 53 Ca -0.02 0.00 -0.16 0.00 -2.27 0.00 0.00 64.05 61.60 2pfu n THR 53 Cb 0.65 -2.21 0.18 0.00 -2.10 0.00 0.00 70.33 66.85 2pfu n THR 53 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 2pfu n SER 54 N -2.71 3.35 -4.94 3.42 7.64 -1.26 -5.00 113.62 114.12 2pfu n SER 54 Ca 0.06 -3.71 -0.24 0.00 1.01 0.00 0.00 58.87 55.99 2pfu n SER 54 Cb 0.51 -0.75 -0.01 0.00 -1.01 0.00 0.00 64.21 62.95 2pfu n SER 54 CO 0.00 0.00 0.00 0.42 -3.01 0.00 0.00 175.04 172.45 2pfu s THR 55 N -3.37 5.09 0.15 0.44 -4.23 -1.26 -5.06 115.64 107.39 2pfu s THR 55 Ca 0.52 -0.39 -0.31 0.00 -1.18 0.00 0.00 61.69 60.34 2pfu s THR 55 Cb 0.45 -3.85 -0.08 0.00 1.34 0.00 0.00 72.50 70.35 2pfu s THR 55 CO 0.05 -0.56 1.34 -2.16 -0.54 0.00 0.00 174.62 172.74 2pfu s PRO 56 N -4.29 4.36 0.96 3.99 0.04 -1.26 -4.99 135.00 133.80 2pfu s PRO 56 Ca 0.41 2.04 -0.12 0.00 0.04 0.00 0.00 61.00 63.36 2pfu s PRO 56 Cb -0.10 -3.23 0.06 0.00 0.04 0.00 0.00 34.50 31.27 2pfu s PRO 56 CO 0.36 -0.34 0.52 1.04 0.04 0.00 0.00 177.00 178.63 2pfu n GLN 57 N 3.38 -0.42 -1.48 4.56 3.00 -1.26 -4.95 117.38 120.21 2pfu n GLN 57 Ca 0.09 -0.08 -0.32 0.00 -0.01 0.00 0.00 57.00 56.68 2pfu n GLN 57 Cb 0.43 -1.94 0.07 0.00 0.00 0.00 0.00 30.24 28.80 2pfu n GLN 57 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.06 175.81 2pfu s PRO 58 N -3.81 2.50 -0.51 -1.09 0.04 -1.26 -5.03 135.00 125.84 2pfu s PRO 58 Ca 0.59 1.27 0.07 0.00 0.04 0.00 0.00 61.00 62.96 2pfu s PRO 58 Cb -0.21 -1.92 0.23 0.00 0.04 0.00 0.00 34.50 32.64 2pfu s PRO 58 CO 0.66 -1.47 0.58 -2.13 0.04 0.00 0.00 177.00 174.68 2pfu n ARG 59 N -3.03 1.41 -0.83 4.56 0.00 -1.26 -5.11 116.66 112.40 2pfu n ARG 59 Ca 0.10 -3.85 -0.24 0.00 -0.00 0.00 0.00 57.85 53.85 2pfu n ARG 59 Cb 0.53 -1.74 0.20 0.00 0.00 0.00 0.00 32.46 31.45 2pfu n ARG 59 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.63 177.28 2pfu n PRO 60 N 1.42 -2.73 -4.68 -0.14 -0.04 -1.26 -5.08 135.00 122.50 2pfu n PRO 60 Ca 0.25 -1.39 -0.25 0.00 -0.04 0.00 0.00 63.50 62.07 2pfu n PRO 60 Cb 0.46 -1.31 -0.14 0.00 -0.04 0.00 0.00 33.50 32.47 2pfu n PRO 60 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 2pfu s GLU 61 N -4.98 1.36 0.14 0.54 2.02 -1.26 -5.15 118.70 111.37 2pfu s GLU 61 Ca 0.57 -0.83 0.05 0.00 0.02 0.00 0.00 54.97 54.78 2pfu s GLU 61 Cb -0.06 -1.41 -0.04 0.00 0.10 0.00 0.00 34.13 32.72 2pfu s GLU 61 CO 0.43 0.37 -0.12 -1.59 0.02 0.00 0.00 175.26 174.37 2pfu s LYS 62 N -0.94 1.06 0.62 1.61 0.00 -1.26 -5.15 119.74 115.68 2pfu s LYS 62 Ca 0.07 -1.36 -0.16 0.00 0.00 0.00 0.00 55.97 54.51 2pfu s LYS 62 Cb -0.08 -0.78 -0.02 0.00 0.00 0.00 0.00 37.83 36.95 2pfu s LYS 62 CO 0.01 0.13 1.12 -1.25 0.00 0.00 0.00 175.35 175.35 2pfu s PRO 63 N -3.24 2.98 -0.21 1.78 0.04 -1.26 -5.00 135.00 130.09 2pfu s PRO 63 Ca 0.13 1.46 -0.25 0.00 0.04 0.00 0.00 61.00 62.39 2pfu s PRO 63 Cb -0.01 -1.97 -0.01 0.00 0.04 0.00 0.00 34.50 32.55 2pfu s PRO 63 CO 0.02 -1.12 0.83 0.08 0.04 0.00 0.00 177.00 176.85 2pfu s VAL 64 N -2.16 4.86 -0.14 -0.36 1.01 -1.26 -5.03 120.40 117.32 2pfu s VAL 64 Ca 0.69 1.59 -0.01 0.00 0.00 0.00 0.00 61.98 64.25 2pfu s VAL 64 Cb -0.22 -4.12 0.04 0.00 0.00 0.00 0.00 36.38 32.08 2pfu s VAL 64 CO 0.37 -0.03 -0.03 -0.47 0.00 0.00 0.00 175.10 174.95 2pfu s TYR 65 N 2.51 1.28 0.12 5.22 6.14 -1.26 -2.23 117.35 129.13 2pfu s TYR 65 Ca 0.36 -0.76 -0.16 0.00 0.64 0.00 0.00 57.07 57.16 2pfu s TYR 65 Cb -0.16 -1.12 -0.07 0.00 0.42 0.00 0.00 41.96 41.03 2pfu s TYR 65 CO 0.10 -0.53 0.54 -0.51 0.64 0.00 0.00 175.55 175.79 2pfu s LEU 66 N 1.77 4.40 -0.06 6.97 1.43 0.13 -4.75 118.68 128.56 2pfu s LEU 66 Ca 0.02 1.12 -0.02 0.00 -1.03 0.00 0.00 54.13 54.21 2pfu s LEU 66 Cb -0.14 -3.11 0.04 0.00 0.03 0.00 0.00 46.19 43.00 2pfu s LEU 66 CO -0.07 0.17 0.11 -0.44 0.23 0.00 0.00 176.35 176.35 2pfu s SER 67 N -1.51 0.58 0.03 2.29 0.01 -1.26 -0.91 113.70 112.94 2pfu s SER 67 Ca 0.34 0.22 0.09 0.00 1.31 0.00 0.00 55.95 57.92 2pfu s SER 67 Cb -0.16 0.10 -0.03 0.00 0.21 0.00 0.00 66.02 66.14 2pfu s SER 67 CO 0.19 -0.21 -0.26 0.68 0.41 0.00 0.00 173.24 174.04 2pfu s VAL 68 N 1.87 2.11 0.08 3.43 -7.23 -0.64 -0.29 120.40 119.72 2pfu s VAL 68 Ca -0.01 -1.33 -0.25 0.00 -1.81 0.00 0.00 61.98 58.58 2pfu s VAL 68 Cb -0.12 -1.79 0.07 0.00 0.56 0.00 0.00 36.38 35.10 2pfu s VAL 68 CO -0.05 0.40 0.62 -1.59 -0.31 0.00 0.00 175.10 174.17 2pfu s LYS 69 N -1.11 1.19 -0.22 4.82 -2.85 -0.91 -1.50 119.74 119.16 2pfu s LYS 69 Ca 0.11 -0.22 -0.04 0.00 -1.00 0.00 0.00 55.97 54.82 2pfu s LYS 69 Cb -0.10 0.55 0.02 0.00 -2.06 0.00 0.00 37.83 36.24 2pfu s LYS 69 CO 0.01 -0.47 0.08 0.00 0.10 0.00 0.00 175.35 175.08 2pfu n ALA 70 N 0.10 -3.26 -0.34 0.59 0.00 -1.26 -2.03 120.51 114.31 2pfu n ALA 70 Ca -0.18 1.06 0.00 0.00 0.00 0.00 0.00 53.44 54.32 2pfu n ALA 70 Cb 0.62 -2.17 0.00 0.00 0.00 0.00 0.00 19.45 17.90 2pfu n ALA 70 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2pfu n ASP 71 N 1.22 0.00 -1.64 0.00 9.92 -1.26 -2.51 116.55 122.28 2pfu n ASP 71 Ca -0.14 0.00 -0.01 0.00 -0.53 0.00 0.00 54.79 54.11 2pfu n ASP 71 Cb 0.27 0.00 0.02 0.00 -0.64 0.00 0.00 41.12 40.77 2pfu n ASP 71 CO 0.00 0.00 0.00 -3.20 0.13 0.00 0.00 177.20 174.13 2pfu n ASN 72 N 2.44 -0.31 -4.53 -2.24 5.15 -1.25 -4.79 115.26 109.73 2pfu n ASN 72 Ca 0.00 -1.18 -0.42 0.00 -0.60 0.00 0.00 54.58 52.38 2pfu n ASN 72 Cb 0.00 0.14 -0.08 0.00 -0.53 0.00 0.00 39.78 39.31 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.55 1.40 0.00 0.00 177.26 178.11 2pfu s SER 73 N -0.25 6.28 0.34 1.20 0.15 -0.86 -4.50 113.70 116.06 2pfu s SER 73 Ca 0.02 -0.30 -0.27 0.00 0.70 0.00 0.00 55.95 56.09 2pfu s SER 73 Cb 0.09 -2.27 -0.09 0.00 -1.71 0.00 0.00 66.02 62.04 2pfu s SER 73 CO -0.03 -0.58 1.11 -0.04 1.20 0.00 0.00 173.24 174.90 2pfu s MET 74 N 2.42 4.40 -0.34 5.44 1.00 -1.11 -2.14 119.30 128.97 2pfu s MET 74 Ca 0.18 1.75 0.03 0.00 0.00 0.00 0.00 55.69 57.64 2pfu s MET 74 Cb -0.16 -2.92 0.16 0.00 0.00 0.00 0.00 34.83 31.91 2pfu s MET 74 CO 0.15 0.01 0.40 0.12 0.00 0.00 0.00 175.02 175.70 2pfu s PHE 75 N -1.34 -0.71 0.56 -0.03 2.19 0.60 -2.48 117.98 116.77 2pfu s PHE 75 Ca 0.50 -0.24 -0.08 0.00 0.33 0.00 0.00 56.93 57.44 2pfu s PHE 75 Cb -0.29 -0.26 -0.03 0.00 -1.31 0.00 0.00 43.02 41.13 2pfu s PHE 75 CO 0.37 -0.99 0.91 0.42 1.83 0.00 0.00 175.22 177.76 2pfu s ILE 76 N 1.97 4.59 -0.70 3.12 -1.09 -0.78 -4.53 121.20 123.78 2pfu s ILE 76 Ca 0.13 0.44 -0.28 0.00 -2.23 0.00 0.00 60.65 58.71 2pfu s ILE 76 Cb -0.13 -3.79 -0.13 0.00 -1.58 0.00 0.00 42.46 36.83 2pfu s ILE 76 CO -0.17 -0.90 2.53 0.61 -1.23 0.00 0.00 174.94 175.79 2pfu n GLY 77 N -2.53 -0.09 2.42 6.18 0.00 -1.26 -0.22 105.19 109.69 2pfu n GLY 77 Ca 0.03 0.85 -0.17 0.00 0.00 0.00 0.00 46.02 46.73 2pfu n GLY 77 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2pfu n ASN 78 N 13.80 -5.04 -3.01 1.61 5.15 -1.26 -4.91 115.26 121.60 2pfu n ASN 78 Ca 0.49 0.24 -0.15 0.00 -0.60 0.00 0.00 54.58 54.56 2pfu n ASN 78 Cb 0.34 -4.07 -0.03 0.00 -0.53 0.00 0.00 39.78 35.49 2pfu n ASN 78 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 2pfu n ASP 79 N -0.96 -1.83 -4.77 1.20 8.00 0.69 -5.14 116.55 113.74 2pfu n ASP 79 Ca -0.18 -2.82 -0.39 0.00 0.71 0.00 0.00 54.79 52.11 2pfu n ASP 79 Cb 0.60 0.69 -0.02 0.00 -0.02 0.00 0.00 41.12 42.37 2pfu n ASP 79 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 2pfu s PRO 80 N 0.21 4.14 0.32 -0.24 0.04 -1.25 -1.87 135.00 136.35 2pfu s PRO 80 Ca 0.32 1.93 -0.06 0.00 0.04 0.00 0.00 61.00 63.24 2pfu s PRO 80 Cb 0.10 -2.79 0.02 0.00 0.04 0.00 0.00 34.50 31.87 2pfu s PRO 80 CO -0.15 -0.27 0.52 1.33 0.04 0.00 0.00 177.00 178.48 2pfu n VAL 81 N 0.30 0.00 -4.32 -0.36 0.24 -1.03 -4.87 118.33 108.28 2pfu n VAL 81 Ca 0.03 -1.31 -0.16 0.00 -2.04 0.00 0.00 64.34 60.85 2pfu n VAL 81 Cb 0.45 0.93 -0.10 0.00 -1.47 0.00 0.00 33.84 33.65 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 -2.57 0.84 -0.02 3.34 2.01 -1.26 -2.75 115.64 115.22 2pfu s THR 82 Ca 0.21 -2.01 0.30 0.00 0.31 0.00 0.00 61.69 60.50 2pfu s THR 82 Cb -0.02 -2.40 0.31 0.00 0.01 0.00 0.00 72.50 70.40 2pfu s THR 82 CO 0.15 -0.25 1.90 -2.24 -0.69 0.00 0.00 174.62 173.49 2pfu h ASP 83 N 2.47 0.00 0.00 3.53 2.03 -1.96 0.26 116.42 122.76 2pfu h ASP 83 Ca -0.38 0.00 -0.18 0.00 -0.73 0.00 0.00 57.03 55.74 2pfu h ASP 83 Cb 1.23 0.00 -0.03 0.00 -0.83 0.00 0.00 39.33 39.70 2pfu h ASP 83 CO 0.64 0.00 -0.96 -0.33 -1.03 0.00 0.00 179.24 177.55 2pfu h GLU 84 N 0.00 0.01 -0.56 4.15 5.08 -1.96 -3.36 114.58 117.93 2pfu h GLU 84 Ca 0.00 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 2pfu h GLU 84 Cb 0.20 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.46 2pfu h GLU 84 CO 0.00 1.01 0.00 -2.37 -1.00 0.00 0.00 179.01 176.65 2pfu n THR 85 N -4.45 0.98 0.03 1.13 5.66 -1.11 -4.30 114.28 112.22 2pfu n THR 85 Ca -0.27 -0.66 -0.12 0.00 -3.05 0.00 0.00 64.05 59.95 2pfu n THR 85 Cb 0.64 0.01 -0.08 0.00 -1.55 0.00 0.00 70.33 69.35 2pfu n THR 85 CO 0.00 0.00 0.00 -0.03 -3.05 0.00 0.00 175.07 171.99 2pfu h MET 86 N 2.38 0.01 -0.05 1.09 -1.53 -0.63 0.55 114.93 116.75 2pfu h MET 86 Ca 0.00 -0.00 -0.00 0.00 -3.44 0.00 0.00 59.70 56.26 2pfu h MET 86 Cb 0.89 -0.00 -0.00 0.00 -0.55 0.00 0.00 31.60 31.94 2pfu h MET 86 CO 0.12 0.11 0.02 0.82 0.14 0.00 0.00 176.91 178.11 2pfu h ILE 87 N -0.10 1.14 0.05 1.77 1.08 -1.85 0.65 117.51 120.26 2pfu h ILE 87 Ca 0.00 -0.43 0.02 0.00 -0.39 0.00 0.00 64.86 64.06 2pfu h ILE 87 Cb 0.10 1.34 -0.02 0.00 -3.07 0.00 0.00 36.82 35.17 2pfu h ILE 87 CO -0.00 0.12 -0.14 0.71 -0.69 0.00 0.00 178.15 178.15 2pfu h THR 88 N -0.09 0.68 -0.42 -0.27 1.35 -1.81 0.19 112.91 112.55 2pfu h THR 88 Ca 0.02 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.87 2pfu h THR 88 Cb 0.18 0.68 -0.02 0.00 -1.73 0.00 0.00 68.15 67.25 2pfu h THR 88 CO -0.00 0.00 0.25 0.00 -0.25 0.00 0.00 175.52 175.52 2pfu h ALA 89 N 0.65 0.53 0.16 6.62 0.00 -0.86 -2.09 119.26 124.27 2pfu h ALA 89 Ca 0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 2pfu h ALA 89 Cb 0.29 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 2pfu h ALA 89 CO -0.10 0.02 -0.08 -0.07 0.00 0.00 0.00 179.25 179.02 2pfu h LEU 90 N 0.55 -0.20 -2.01 0.00 3.38 -0.59 -0.94 115.31 115.51 2pfu h LEU 90 Ca 0.15 0.01 0.12 0.00 0.09 0.00 0.00 57.88 58.25 2pfu h LEU 90 Cb 0.00 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.79 2pfu h LEU 90 CO -0.03 -0.14 0.31 0.78 0.09 0.00 0.00 178.44 179.45 2pfu h ASN 91 N -0.23 0.00 1.71 -0.43 4.21 -0.49 0.36 115.58 120.71 2pfu h ASN 91 Ca -0.02 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 57.45 2pfu h ASN 91 Cb 0.18 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.37 2pfu h ASN 91 CO 0.03 0.00 -0.29 0.00 -1.29 0.00 0.00 177.43 175.87 2pfu h ALA 92 N 1.78 0.84 0.00 -0.83 0.00 -0.65 0.30 119.26 120.70 2pfu h ALA 92 Ca 0.20 -0.18 -0.14 0.00 0.00 0.00 0.00 54.91 54.79 2pfu h ALA 92 Cb 0.82 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.58 2pfu h ALA 92 CO -0.00 0.23 -0.90 -0.07 0.00 0.00 0.00 179.25 178.51 2pfu h LEU 93 N 0.00 0.00 -2.38 0.00 3.38 0.85 -3.37 115.31 113.79 2pfu h LEU 93 Ca -0.01 -0.39 0.00 0.00 0.09 0.00 0.00 57.88 57.57 2pfu h LEU 93 Cb 1.14 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.89 2pfu h LEU 93 CO 0.02 1.21 0.00 1.07 0.09 0.00 0.00 178.44 180.84 2pfu n THR 94 N -4.51 1.38 -1.86 0.22 5.66 0.87 -4.89 114.28 111.16 2pfu n THR 94 Ca -0.22 -0.84 -0.17 0.00 -3.05 0.00 0.00 64.05 59.76 2pfu n THR 94 Cb 0.53 -0.06 -0.05 0.00 -1.55 0.00 0.00 70.33 69.19 2pfu n THR 94 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 2pfu n GLU 95 N 0.66 -1.59 -0.91 1.09 1.02 -0.37 -0.28 120.64 120.26 2pfu n GLU 95 Ca 0.18 0.96 0.00 0.00 -0.02 0.00 0.00 57.16 58.28 2pfu n GLU 95 Cb 0.70 -5.41 0.00 0.00 -0.02 0.00 0.00 31.44 26.72 2pfu n GLU 95 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2pfu n GLY 96 N -0.56 0.46 3.40 0.62 0.00 0.91 -4.93 105.19 105.09 2pfu n GLY 96 Ca -0.19 -0.96 -0.44 0.00 0.00 0.00 0.00 46.02 44.43 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 -1.83 3.02 0.00 1.61 1.02 0.62 -4.89 119.74 119.28 2pfu s LYS 97 Ca 0.00 -1.22 0.18 0.00 0.02 0.00 0.00 55.97 54.94 2pfu s LYS 97 Cb 0.00 -4.13 0.54 0.00 -0.52 0.00 0.00 37.83 33.72 2pfu s LYS 97 CO 0.00 -1.11 1.42 0.36 -0.92 0.00 0.00 175.35 175.10 2pfu n LYS 98 N 5.53 1.94 0.19 1.68 2.85 -1.26 -3.95 118.16 125.14 2pfu n LYS 98 Ca -0.11 -1.44 0.07 0.00 -1.05 0.00 0.00 58.31 55.79 2pfu n LYS 98 Cb 0.44 -1.38 0.28 0.00 -0.65 0.00 0.00 35.03 33.72 2pfu n LYS 98 CO 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 177.40 177.73 2pfu h ASP 99 N 2.61 0.00 -3.86 -5.58 3.04 -1.94 -3.38 116.42 107.32 2pfu h ASP 99 Ca 0.00 0.00 -0.50 0.00 -3.24 0.00 0.00 57.03 53.29 2pfu h ASP 99 Cb 0.58 0.00 0.02 0.00 -1.04 0.00 0.00 39.33 38.89 2pfu h ASP 99 CO 0.00 0.31 0.46 -0.89 -2.04 0.00 0.00 179.24 177.08 2pfu s THR 100 N -3.38 3.54 0.08 1.15 2.01 -1.25 -4.86 115.64 112.92 2pfu s THR 100 Ca 0.02 1.43 -0.31 0.00 0.31 0.00 0.00 61.69 63.14 2pfu s THR 100 Cb 0.09 -3.86 -0.08 0.00 0.01 0.00 0.00 72.50 68.66 2pfu s THR 100 CO 0.68 0.25 1.52 -0.89 -0.69 0.00 0.00 174.62 175.49 2pfu s THR 101 N -1.32 3.20 -0.14 -0.82 2.01 -1.26 -4.81 115.64 112.50 2pfu s THR 101 Ca 0.49 0.73 0.01 0.00 0.31 0.00 0.00 61.69 63.22 2pfu s THR 101 Cb -0.29 -3.47 0.02 0.00 0.01 0.00 0.00 72.50 68.77 2pfu s THR 101 CO 0.37 0.02 -0.14 -0.63 -0.69 0.00 0.00 174.62 173.55 2pfu s ILE 102 N 2.01 1.49 0.10 1.82 1.01 -1.01 -4.13 121.20 122.49 2pfu s ILE 102 Ca 0.69 -0.59 -0.27 0.00 0.00 0.00 0.00 60.65 60.47 2pfu s ILE 102 Cb -0.38 -1.40 -0.06 0.00 0.01 0.00 0.00 42.46 40.63 2pfu s ILE 102 CO 0.30 0.44 0.85 -0.36 0.00 0.00 0.00 174.94 176.18 2pfu s PHE 103 N 1.41 3.80 -0.45 3.97 0.40 -0.95 -0.12 117.98 126.06 2pfu s PHE 103 Ca 0.03 1.65 -0.10 0.00 -0.60 0.00 0.00 56.93 57.90 2pfu s PHE 103 Cb -0.13 -2.91 0.10 0.00 0.51 0.00 0.00 43.02 40.58 2pfu s PHE 103 CO -0.09 0.29 0.31 0.12 0.70 0.00 0.00 175.22 176.56 2pfu s PHE 104 N -0.24 3.36 -0.39 0.36 5.36 -0.56 -0.70 117.98 125.17 2pfu s PHE 104 Ca 0.41 -1.62 -0.16 0.00 -0.96 0.00 0.00 56.93 54.60 2pfu s PHE 104 Cb -0.22 -3.22 0.01 0.00 -0.34 0.00 0.00 43.02 39.25 2pfu s PHE 104 CO 0.27 -0.91 0.37 0.50 -1.46 0.00 0.00 175.22 173.98 2pfu s ARG 105 N 1.42 3.22 -0.17 10.12 3.00 -0.09 -4.08 118.95 132.37 2pfu s ARG 105 Ca 0.04 -0.73 -0.06 0.00 -1.00 0.00 0.00 55.73 53.98 2pfu s ARG 105 Cb -0.25 -3.92 -0.04 0.00 0.00 0.00 0.00 34.95 30.75 2pfu s ARG 105 CO 0.01 -0.71 0.04 0.00 0.00 0.00 0.00 175.30 174.64 2pfu s ALA 106 N 1.96 3.34 0.88 6.12 0.00 -1.26 -1.62 121.76 131.19 2pfu s ALA 106 Ca 0.10 -0.76 -0.14 0.00 0.00 0.00 0.00 51.96 51.16 2pfu s ALA 106 Cb -0.17 -1.83 0.01 0.00 0.00 0.00 0.00 23.12 21.12 2pfu s ALA 106 CO 0.12 0.22 0.43 -0.25 0.00 0.00 0.00 175.76 176.28 2pfu n ASP 107 N 3.41 -1.87 0.25 0.00 9.92 -0.57 -4.87 116.55 122.83 2pfu n ASP 107 Ca -0.17 0.40 0.16 0.00 -0.53 0.00 0.00 54.79 54.65 2pfu n ASP 107 Cb 0.52 -1.20 0.55 0.00 -0.64 0.00 0.00 41.12 40.35 2pfu n ASP 107 CO 0.00 0.00 0.00 0.07 0.13 0.00 0.00 177.20 177.40 2pfu h LYS 108 N -1.20 0.00 -0.90 -1.24 2.10 -1.98 -2.96 116.57 110.39 2pfu h LYS 108 Ca -0.44 0.00 -0.50 0.00 -2.00 0.00 0.00 60.65 57.71 2pfu h LYS 108 Cb 1.30 0.00 -0.28 0.00 -0.90 0.00 0.00 32.23 32.35 2pfu h LYS 108 CO 0.36 0.00 0.55 0.25 -2.00 0.00 0.00 179.45 178.62 2pfu n THR 109 N -3.03 3.17 -3.47 0.07 -2.24 -1.26 -4.97 114.28 102.54 2pfu n THR 109 Ca 0.02 -2.28 -0.36 0.00 -2.27 0.00 0.00 64.05 59.16 2pfu n THR 109 Cb 0.36 -0.59 -0.06 0.00 -2.10 0.00 0.00 70.33 67.95 2pfu n THR 109 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 2pfu s VAL 110 N -3.59 4.98 0.35 2.28 1.01 -1.12 -4.75 120.40 119.56 2pfu s VAL 110 Ca 0.56 0.69 0.01 0.00 0.00 0.00 0.00 61.98 63.24 2pfu s VAL 110 Cb 0.47 -3.70 -0.03 0.00 0.00 0.00 0.00 36.38 33.12 2pfu s VAL 110 CO 0.07 0.34 0.55 -1.81 0.00 0.00 0.00 175.10 174.25 2pfu s ASP 111 N -1.59 6.26 0.41 3.32 1.01 -1.26 -4.99 116.67 119.83 2pfu s ASP 111 Ca 0.33 0.43 0.13 0.00 0.71 0.00 0.00 52.55 54.14 2pfu s ASP 111 Cb -0.15 -1.99 0.88 0.00 1.01 0.00 0.00 42.92 42.67 2pfu s ASP 111 CO 0.18 -0.32 1.93 0.22 0.21 0.00 0.00 175.17 177.39 2pfu h TYR 112 N 0.73 0.07 0.00 4.23 3.20 -1.99 -1.99 116.97 121.22 2pfu h TYR 112 Ca -0.49 -0.01 -0.08 0.00 3.14 0.00 0.00 58.73 61.29 2pfu h TYR 112 Cb 1.22 -0.02 -0.01 0.00 1.54 0.00 0.00 36.73 39.46 2pfu h TYR 112 CO 0.50 0.28 -0.38 1.49 -1.64 0.00 0.00 178.16 178.41 2pfu h GLU 113 N 0.07 0.00 0.05 1.82 4.81 -1.99 -2.03 114.58 117.31 2pfu h GLU 113 Ca 0.01 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.24 2pfu h GLU 113 Cb 0.41 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.79 2pfu h GLU 113 CO 0.03 0.38 -0.03 1.79 -0.73 0.00 0.00 179.01 180.45 2pfu h THR 114 N 0.00 1.26 0.00 0.32 1.35 -1.73 -2.46 112.91 111.65 2pfu h THR 114 Ca -0.00 -1.56 -0.02 0.00 -0.55 0.00 0.00 66.41 64.28 2pfu h THR 114 Cb 0.77 2.21 -0.00 0.00 -1.73 0.00 0.00 68.15 69.40 2pfu h THR 114 CO 0.05 0.36 -0.09 0.17 -0.25 0.00 0.00 175.52 175.76 2pfu h LEU 115 N -0.83 0.00 -0.01 3.87 8.10 -1.50 -2.33 115.31 122.61 2pfu h LEU 115 Ca -0.01 0.00 -0.24 0.00 0.11 0.00 0.00 57.88 57.75 2pfu h LEU 115 Cb 0.65 0.00 0.02 0.00 -0.44 0.00 0.00 40.66 40.89 2pfu h LEU 115 CO 0.01 0.09 -0.92 -0.03 -4.11 0.00 0.00 178.44 173.48 2pfu h MET 116 N 0.00 0.63 -0.52 0.17 4.05 -1.40 -2.13 114.93 115.73 2pfu h MET 116 Ca -0.00 -0.67 -0.01 0.00 -0.28 0.00 0.00 59.70 58.74 2pfu h MET 116 Cb 0.21 0.19 -0.02 0.00 -0.80 0.00 0.00 31.60 31.18 2pfu h MET 116 CO 0.01 1.27 0.28 0.87 0.23 0.00 0.00 176.91 179.57 2pfu h LYS 117 N 0.27 0.73 -0.08 0.39 1.57 -0.93 -2.54 116.57 115.98 2pfu h LYS 117 Ca -0.11 -0.09 -0.13 0.00 -1.87 0.00 0.00 60.65 58.45 2pfu h LYS 117 Cb 1.59 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 33.74 2pfu h LYS 117 CO 0.18 0.57 -0.54 -0.39 -0.57 0.00 0.00 179.45 178.70 2pfu h VAL 118 N 0.70 1.36 -0.60 0.50 -1.51 -1.53 -2.60 116.25 112.57 2pfu h VAL 118 Ca 0.18 -1.83 0.02 0.00 -1.23 0.00 0.00 66.70 63.84 2pfu h VAL 118 Cb 0.06 1.90 -0.04 0.00 -2.13 0.00 0.00 31.29 31.08 2pfu h VAL 118 CO -0.03 0.54 0.37 -0.03 -1.23 0.00 0.00 177.57 177.20 2pfu h MET 119 N 0.18 0.72 -0.23 5.19 1.85 -0.99 -1.69 114.93 119.96 2pfu h MET 119 Ca 0.00 -0.04 -0.19 0.00 -0.61 0.00 0.00 59.70 58.86 2pfu h MET 119 Cb 1.01 -0.16 0.00 0.00 0.43 0.00 0.00 31.60 32.88 2pfu h MET 119 CO 0.08 0.48 -0.60 0.22 -0.40 0.00 0.00 176.91 176.68 2pfu h ASP 120 N 0.74 0.87 0.13 1.39 1.82 -1.42 -1.89 116.42 118.05 2pfu h ASP 120 Ca 0.24 -0.49 0.02 0.00 -0.39 0.00 0.00 57.03 56.40 2pfu h ASP 120 Cb -0.00 -0.25 -0.03 0.00 0.68 0.00 0.00 39.33 39.73 2pfu h ASP 120 CO -0.09 1.27 -0.24 0.74 -1.61 0.00 0.00 179.24 179.31 2pfu h THR 121 N 0.57 0.47 0.00 2.25 2.02 -1.07 -1.43 112.91 115.73 2pfu h THR 121 Ca -0.00 0.00 -0.08 0.00 0.77 0.00 0.00 66.41 67.10 2pfu h THR 121 Cb 1.20 0.47 -0.01 0.00 -1.74 0.00 0.00 68.15 68.07 2pfu h THR 121 CO 0.13 0.00 -0.37 0.17 0.37 0.00 0.00 175.52 175.82 2pfu h LEU 122 N -0.44 0.00 -1.20 2.58 8.10 -1.38 -2.75 115.31 120.22 2pfu h LEU 122 Ca 0.03 0.00 -0.05 0.00 0.11 0.00 0.00 57.88 57.97 2pfu h LEU 122 Cb 0.46 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.66 2pfu h LEU 122 CO -0.13 0.37 0.04 0.45 -4.11 0.00 0.00 178.44 175.06 2pfu h HIS 123 N 0.00 0.61 0.00 0.17 3.86 -0.62 -2.17 115.15 116.99 2pfu h HIS 123 Ca -0.00 -0.06 -0.12 0.00 -1.16 0.00 0.00 60.37 59.03 2pfu h HIS 123 Cb 0.75 -0.18 -0.02 0.00 1.06 0.00 0.00 27.41 29.03 2pfu h HIS 123 CO 0.00 0.56 -0.67 1.96 0.86 0.00 0.00 177.93 180.65 2pfu h GLN 124 N 0.57 0.00 -0.64 2.45 4.20 -1.03 -3.20 115.11 117.46 2pfu h GLN 124 Ca 0.12 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.83 2pfu h GLN 124 Cb 0.31 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.09 2pfu h GLN 124 CO 0.01 0.52 0.00 0.00 -0.67 0.00 0.00 178.83 178.69 2pfu n ALA 125 N -2.26 3.02 0.00 3.87 0.00 -0.90 -5.01 120.51 119.22 2pfu n ALA 125 Ca 0.00 -1.06 0.00 0.00 0.00 0.00 0.00 53.44 52.38 2pfu n ALA 125 Cb 0.77 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 19.18 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 1.29 3.01 0.00 0.00 -0.87 -4.97 105.19 104.37 2pfu n GLY 126 Ca 0.17 -0.68 -0.05 0.00 0.00 0.00 0.00 46.02 45.46 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 0.73 -2.15 0.04 1.61 4.01 -1.26 -4.31 117.16 115.83 2pfu n TYR 127 Ca 0.00 0.93 0.05 0.00 -0.16 0.00 0.00 57.90 58.73 2pfu n TYR 127 Cb 0.00 -2.54 0.11 0.00 -0.31 0.00 0.00 39.34 36.61 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 0.78 2.56 -3.29 7.72 7.99 -1.26 -4.74 117.00 126.76 2pfu n LEU 128 Ca 0.00 -1.66 -0.25 0.00 -0.01 0.00 0.00 56.01 54.09 2pfu n LEU 128 Cb 0.32 -0.15 -0.08 0.00 -0.11 0.00 0.00 43.42 43.40 2pfu n LEU 128 CO 0.27 0.60 -0.30 0.29 -1.51 0.00 0.00 177.39 176.74 2pfu n LYS 129 N 0.53 0.51 -3.98 3.23 5.02 -1.26 -5.09 118.16 117.12 2pfu n LYS 129 Ca 0.10 -3.24 -0.34 0.00 -2.02 0.00 0.00 58.31 52.81 2pfu n LYS 129 Cb 0.37 -1.45 -0.15 0.00 -0.02 0.00 0.00 35.03 33.78 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 -0.63 2.83 0.38 -0.18 1.09 -1.26 -2.41 121.20 121.02 2pfu s ILE 130 Ca 0.34 -0.83 -0.26 0.00 -1.10 0.00 0.00 60.65 58.80 2pfu s ILE 130 Cb 0.11 -2.34 -0.09 0.00 -1.06 0.00 0.00 42.46 39.08 2pfu s ILE 130 CO -0.15 0.35 1.14 -0.83 -0.10 0.00 0.00 174.94 175.35 2pfu s GLY 131 N 1.37 2.87 -0.66 6.18 0.00 0.83 -4.89 107.32 113.01 2pfu s GLY 131 Ca 0.03 0.91 -0.11 0.00 0.00 0.00 0.00 44.72 45.54 2pfu s GLY 131 CO -0.06 1.42 0.57 1.08 0.00 0.00 0.00 173.10 176.11 2pfu s LEU 132 N -2.35 6.16 0.41 0.66 1.43 -1.26 -1.50 118.68 122.23 2pfu s LEU 132 Ca 0.55 -2.40 -0.26 0.00 -1.03 0.00 0.00 54.13 50.99 2pfu s LEU 132 Cb -0.29 -2.10 -0.10 0.00 0.03 0.00 0.00 46.19 43.73 2pfu s LEU 132 CO 0.37 -0.61 1.42 0.55 0.23 0.00 0.00 176.35 178.30 2pfu n VAL 133 N 4.31 2.41 -1.31 -1.59 3.14 -1.26 -4.25 118.33 119.78 2pfu n VAL 133 Ca 0.03 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.91 2pfu n VAL 133 Cb 0.43 -1.83 0.00 0.00 -1.06 0.00 0.00 33.84 31.38 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 0.58 -0.26 2.65 7.55 0.00 -1.26 -4.96 105.19 109.50 2pfu n GLY 134 Ca 0.04 -0.24 -0.41 0.00 0.00 0.00 0.00 46.02 45.41 2pfu n GLY 134 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2pfu n GLU 135 N -0.75 4.20 -3.93 1.61 -0.58 -1.26 -4.90 120.64 115.03 2pfu n GLU 135 Ca 0.00 -3.53 -0.15 0.00 -0.42 0.00 0.00 57.16 53.06 2pfu n GLU 135 Cb 0.31 -2.75 -0.15 0.00 -0.57 0.00 0.00 31.44 28.29 2pfu n GLU 135 CO 0.00 0.00 0.00 -1.21 -0.48 0.00 0.00 177.13 175.44 2pfu s GLU 136 N -0.60 0.18 0.24 3.49 8.01 -1.26 -5.16 118.70 123.60 2pfu s GLU 136 Ca 0.47 0.02 0.10 0.00 0.01 0.00 0.00 54.97 55.57 2pfu s GLU 136 Cb 0.14 -0.28 -0.04 0.00 -4.31 0.00 0.00 34.13 29.64 2pfu s GLU 136 CO -0.05 -0.05 -0.05 -0.08 0.01 0.00 0.00 175.26 175.04 2pfu s THR 137 N 0.49 3.26 0.25 3.63 -1.32 -1.26 -5.14 115.64 115.56 2pfu s THR 137 Ca -0.05 -1.90 -0.11 0.00 -1.21 0.00 0.00 61.69 58.43 2pfu s THR 137 Cb -0.07 -2.71 0.04 0.00 -1.51 0.00 0.00 72.50 68.25 2pfu s THR 137 CO -0.01 -0.30 0.55 0.00 -2.21 0.00 0.00 174.62 172.65 2pfu n ALA 138 N -0.60 -1.28 -2.42 11.08 0.00 -1.26 -5.10 120.51 120.93 2pfu n ALA 138 Ca -0.07 -0.84 -0.05 0.00 0.00 0.00 0.00 53.44 52.48 2pfu n ALA 138 Cb 0.58 0.65 -0.04 0.00 0.00 0.00 0.00 19.45 20.64 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 -0.38 -4.12 -3.53 0.00 4.81 -1.26 -5.08 118.16 108.60 2pfu n LYS 139 Ca -0.05 3.15 0.00 0.00 -0.87 0.00 0.00 58.31 60.53 2pfu n LYS 139 Cb 0.40 -4.52 -0.04 0.00 0.02 0.00 0.00 35.03 30.89 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 -0.57 -2.35 0.00 3.14 0.00 -1.26 -5.35 121.76 115.37 2pfu s ALA 140 Ca -0.23 2.21 0.00 0.00 0.00 0.00 0.00 51.96 53.94 2pfu s ALA 140 Cb 0.02 -1.91 0.00 0.00 0.00 0.00 0.00 23.12 21.23 2pfu s ALA 140 CO 0.61 -0.95 0.00 1.17 0.00 0.00 0.00 175.76 176.59