#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pfu n ASP 44 N 0.00 -7.40 -4.49 6.12 2.03 -1.26 -5.03 116.55 106.52 2pfu n ASP 44 Ca 0.00 0.40 -0.26 0.00 0.52 0.00 0.00 54.79 55.45 2pfu n ASP 44 Cb 0.00 -4.53 -0.10 0.00 -0.72 0.00 0.00 41.12 35.77 2pfu n ASP 44 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 2pfu s VAL 45 N -2.32 2.69 0.39 5.18 -7.23 -1.26 -5.14 120.40 112.72 2pfu s VAL 45 Ca 0.28 -2.04 -0.09 0.00 -1.81 0.00 0.00 61.98 58.31 2pfu s VAL 45 Cb -0.06 -2.35 -0.06 0.00 0.56 0.00 0.00 36.38 34.46 2pfu s VAL 45 CO 0.79 -0.22 0.74 -0.54 -0.31 0.00 0.00 175.10 175.56 2pfu s LYS 46 N -3.05 3.75 0.27 4.82 1.02 -1.26 -5.10 119.74 120.19 2pfu s LYS 46 Ca 0.25 0.39 0.09 0.00 0.02 0.00 0.00 55.97 56.73 2pfu s LYS 46 Cb -0.07 -2.43 -0.05 0.00 -0.52 0.00 0.00 37.83 34.76 2pfu s LYS 46 CO 0.14 -0.00 -0.13 0.14 -0.92 0.00 0.00 175.35 174.57 2pfu s VAL 47 N -2.34 2.06 0.52 3.17 -7.23 -1.26 -5.16 120.40 110.17 2pfu s VAL 47 Ca 0.50 -2.26 0.01 0.00 -1.81 0.00 0.00 61.98 58.43 2pfu s VAL 47 Cb -0.10 -2.34 0.00 0.00 0.56 0.00 0.00 36.38 34.50 2pfu s VAL 47 CO 0.31 -0.39 0.07 0.54 -0.31 0.00 0.00 175.10 175.33 2pfu s ASN 48 N -3.47 4.23 -0.79 4.85 4.22 -1.26 -5.09 114.94 117.64 2pfu s ASN 48 Ca 0.28 -1.61 0.02 0.00 -2.14 0.00 0.00 52.86 49.42 2pfu s ASN 48 Cb -0.01 0.57 0.25 0.00 1.28 0.00 0.00 41.25 43.34 2pfu s ASN 48 CO 0.13 -0.93 0.88 0.18 -2.04 0.00 0.00 177.10 175.32 2pfu n LEU 49 N -1.37 4.32 -4.77 3.54 4.32 -1.26 -5.07 117.00 116.71 2pfu n LEU 49 Ca -0.17 -5.32 -0.39 0.00 -0.02 0.00 0.00 56.01 50.11 2pfu n LEU 49 Cb 0.67 -0.88 -0.02 0.00 -1.62 0.00 0.00 43.42 41.56 2pfu n LEU 49 CO 0.37 1.86 0.86 -2.16 -1.22 0.00 0.00 177.39 177.11 2pfu s PRO 50 N -2.24 4.08 -0.30 3.23 0.04 -1.26 -5.04 135.00 133.51 2pfu s PRO 50 Ca 0.34 1.90 -0.16 0.00 0.04 0.00 0.00 61.00 63.13 2pfu s PRO 50 Cb 0.07 -2.73 0.17 0.00 0.04 0.00 0.00 34.50 32.05 2pfu s PRO 50 CO -0.03 -0.32 1.05 0.00 0.04 0.00 0.00 177.00 177.75 2pfu s ALA 51 N -1.37 -2.86 -0.32 8.56 0.00 -1.26 -5.13 121.76 119.38 2pfu s ALA 51 Ca 0.56 1.96 -0.09 0.00 0.00 0.00 0.00 51.96 54.40 2pfu s ALA 51 Cb -0.32 -2.13 0.19 0.00 0.00 0.00 0.00 23.12 20.86 2pfu s ALA 51 CO 0.41 -0.99 1.01 -1.54 0.00 0.00 0.00 175.76 174.65 2pfu s SER 52 N 2.40 -0.45 0.80 0.00 1.04 -1.26 -5.18 113.70 111.06 2pfu s SER 52 Ca -0.02 -0.14 -0.04 0.00 0.48 0.00 0.00 55.95 56.24 2pfu s SER 52 Cb -0.05 0.79 0.17 0.00 0.10 0.00 0.00 66.02 67.03 2pfu s SER 52 CO -0.17 -0.06 1.10 0.35 0.98 0.00 0.00 173.24 175.44 2pfu n THR 53 N 4.18 0.00 -1.56 2.02 -2.24 -1.26 -5.09 114.28 110.33 2pfu n THR 53 Ca 0.07 -1.47 -0.29 0.00 -2.27 0.00 0.00 64.05 60.08 2pfu n THR 53 Cb 0.61 -1.02 0.11 0.00 -2.10 0.00 0.00 70.33 67.93 2pfu n THR 53 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 2pfu s SER 54 N -5.34 4.03 -0.45 3.42 0.15 -1.26 -5.05 113.70 109.21 2pfu s SER 54 Ca 0.70 1.12 0.07 0.00 0.70 0.00 0.00 55.95 58.53 2pfu s SER 54 Cb -0.03 -1.77 0.24 0.00 -1.71 0.00 0.00 66.02 62.75 2pfu s SER 54 CO 0.47 -2.24 0.70 0.41 1.20 0.00 0.00 173.24 173.79 2pfu n THR 55 N -3.58 -0.35 -2.21 6.45 -1.04 -1.26 -5.13 114.28 107.17 2pfu n THR 55 Ca 0.07 -2.64 -0.42 0.00 -2.04 0.00 0.00 64.05 59.02 2pfu n THR 55 Cb 0.58 -0.13 -0.03 0.00 -1.82 0.00 0.00 70.33 68.93 2pfu n THR 55 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 2pfu s PRO 56 N -0.13 4.34 0.28 -2.82 0.04 -1.26 -5.04 135.00 130.41 2pfu s PRO 56 Ca 0.33 2.03 0.10 0.00 0.04 0.00 0.00 61.00 63.50 2pfu s PRO 56 Cb 0.19 -3.26 -0.04 0.00 0.04 0.00 0.00 34.50 31.43 2pfu s PRO 56 CO -0.18 -0.40 -0.02 -0.65 0.04 0.00 0.00 177.00 175.79 2pfu s GLN 57 N 1.02 2.22 0.32 4.56 -0.21 -1.26 -5.11 119.66 121.19 2pfu s GLN 57 Ca 0.63 -1.48 -0.29 0.00 0.02 0.00 0.00 55.36 54.24 2pfu s GLN 57 Cb -0.36 -2.10 -0.10 0.00 1.00 0.00 0.00 33.01 31.45 2pfu s GLN 57 CO 0.31 0.33 1.22 -1.25 -2.12 0.00 0.00 175.29 173.78 2pfu s PRO 58 N -3.67 4.44 0.02 2.91 0.04 -1.26 -5.05 135.00 132.43 2pfu s PRO 58 Ca 0.32 2.04 0.06 0.00 0.04 0.00 0.00 61.00 63.47 2pfu s PRO 58 Cb -0.06 -3.09 -0.02 0.00 0.04 0.00 0.00 34.50 31.38 2pfu s PRO 58 CO 0.19 -0.05 -0.19 -0.98 0.04 0.00 0.00 177.00 176.01 2pfu s ARG 59 N -1.71 1.39 1.05 4.56 1.70 -1.26 -5.15 118.95 119.54 2pfu s ARG 59 Ca 0.48 -0.82 -0.14 0.00 -0.47 0.00 0.00 55.73 54.78 2pfu s ARG 59 Cb -0.36 -1.43 0.22 0.00 -0.57 0.00 0.00 34.95 32.80 2pfu s ARG 59 CO 0.48 0.37 1.10 -1.25 -1.08 0.00 0.00 175.30 174.92 2pfu s PRO 60 N -0.90 -0.00 -0.08 3.89 0.04 -1.26 -5.07 135.00 131.61 2pfu s PRO 60 Ca 0.07 0.37 0.02 0.00 0.04 0.00 0.00 61.00 61.50 2pfu s PRO 60 Cb -0.08 -1.70 0.01 0.00 0.04 0.00 0.00 34.50 32.77 2pfu s PRO 60 CO 0.01 -2.99 -0.13 -1.21 0.04 0.00 0.00 177.00 172.71 2pfu s GLU 61 N -5.05 1.92 0.13 4.56 8.01 -1.26 -5.14 118.70 121.87 2pfu s GLU 61 Ca 0.67 -0.47 0.05 0.00 0.01 0.00 0.00 54.97 55.22 2pfu s GLU 61 Cb -0.17 -1.62 -0.04 0.00 -4.31 0.00 0.00 34.13 27.99 2pfu s GLU 61 CO 0.57 -0.01 -0.11 -1.59 0.01 0.00 0.00 175.26 174.13 2pfu s LYS 62 N 0.82 0.99 0.35 1.61 -2.85 -1.26 -5.14 119.74 114.26 2pfu s LYS 62 Ca -0.11 -1.32 -0.28 0.00 -1.00 0.00 0.00 55.97 53.26 2pfu s LYS 62 Cb -0.15 -0.65 -0.09 0.00 -2.06 0.00 0.00 37.83 34.87 2pfu s LYS 62 CO 0.02 0.10 1.21 -1.25 0.10 0.00 0.00 175.35 175.53 2pfu s PRO 63 N -3.26 4.30 -0.19 1.78 0.04 -1.26 -4.99 135.00 131.42 2pfu s PRO 63 Ca 0.12 1.99 -0.27 0.00 0.04 0.00 0.00 61.00 62.88 2pfu s PRO 63 Cb -0.01 -2.95 -0.00 0.00 0.04 0.00 0.00 34.50 31.58 2pfu s PRO 63 CO 0.01 -0.16 0.94 0.08 0.04 0.00 0.00 177.00 177.91 2pfu s VAL 64 N -1.24 4.78 -0.07 -0.36 1.01 -1.26 -5.03 120.40 118.23 2pfu s VAL 64 Ca 0.51 1.84 -0.00 0.00 0.00 0.00 0.00 61.98 64.33 2pfu s VAL 64 Cb -0.35 -4.23 0.02 0.00 0.00 0.00 0.00 36.38 31.83 2pfu s VAL 64 CO 0.45 -0.07 -0.03 -0.47 0.00 0.00 0.00 175.10 174.99 2pfu s TYR 65 N 2.61 0.83 0.08 5.22 6.14 -1.26 -2.38 117.35 128.59 2pfu s TYR 65 Ca 0.42 -0.27 -0.04 0.00 0.64 0.00 0.00 57.07 57.81 2pfu s TYR 65 Cb -0.16 -0.82 -0.05 0.00 0.42 0.00 0.00 41.96 41.35 2pfu s TYR 65 CO 0.10 -0.31 0.30 -0.51 0.64 0.00 0.00 175.55 175.77 2pfu s LEU 66 N 1.54 4.33 -0.08 6.97 1.43 -0.80 -4.87 118.68 127.20 2pfu s LEU 66 Ca -0.01 0.50 -0.01 0.00 -1.03 0.00 0.00 54.13 53.58 2pfu s LEU 66 Cb -0.13 -3.00 0.03 0.00 0.03 0.00 0.00 46.19 43.12 2pfu s LEU 66 CO -0.04 0.15 0.00 -0.44 0.23 0.00 0.00 176.35 176.25 2pfu s SER 67 N -2.20 1.68 -0.04 2.29 0.01 -1.24 -1.81 113.70 112.39 2pfu s SER 67 Ca 0.35 -0.13 0.04 0.00 1.31 0.00 0.00 55.95 57.52 2pfu s SER 67 Cb -0.13 -0.46 -0.00 0.00 0.21 0.00 0.00 66.02 65.64 2pfu s SER 67 CO 0.23 -0.20 -0.16 -0.69 0.41 0.00 0.00 173.24 172.82 2pfu s VAL 68 N 1.96 1.38 0.33 3.43 1.01 -0.30 -0.09 120.40 128.12 2pfu s VAL 68 Ca 0.05 -0.69 0.05 0.00 0.00 0.00 0.00 61.98 61.39 2pfu s VAL 68 Cb -0.12 -1.19 -0.03 0.00 0.00 0.00 0.00 36.38 35.04 2pfu s VAL 68 CO -0.06 0.40 0.21 -1.59 0.00 0.00 0.00 175.10 174.06 2pfu s LYS 69 N 0.05 1.72 0.00 2.72 -2.85 -0.64 -1.53 119.74 119.21 2pfu s LYS 69 Ca -0.04 -2.00 0.00 0.00 -1.00 0.00 0.00 55.97 52.93 2pfu s LYS 69 Cb -0.11 0.04 0.00 0.00 -2.06 0.00 0.00 37.83 35.69 2pfu s LYS 69 CO 0.02 -0.55 0.00 0.00 0.10 0.00 0.00 175.35 174.92 2pfu n ALA 70 N -0.65 0.00 0.00 0.59 0.00 -1.26 -2.43 120.51 116.76 2pfu n ALA 70 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.47 2pfu n ALA 70 Cb 0.64 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.09 2pfu n ALA 70 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2pfu n ASP 71 N 2.42 0.00 -1.24 0.00 -0.08 -1.26 -4.80 116.55 111.59 2pfu n ASP 71 Ca 0.00 0.00 -0.04 0.00 -1.51 0.00 0.00 54.79 53.24 2pfu n ASP 71 Cb 0.00 0.02 -0.02 0.00 2.34 0.00 0.00 41.12 43.46 2pfu n ASP 71 CO 0.00 0.00 0.00 -3.20 0.12 0.00 0.00 177.20 174.12 2pfu n ASN 72 N -1.33 -0.84 -4.46 1.67 5.15 -1.19 -4.69 115.26 109.56 2pfu n ASN 72 Ca 0.00 -1.61 -0.40 0.00 -0.60 0.00 0.00 54.58 51.96 2pfu n ASN 72 Cb 0.00 0.30 -0.11 0.00 -0.53 0.00 0.00 39.78 39.44 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.94 1.40 0.00 0.00 177.26 177.72 2pfu s SER 73 N -0.78 5.85 0.24 1.20 1.04 -1.02 -4.15 113.70 116.07 2pfu s SER 73 Ca 0.02 -0.66 -0.27 0.00 0.48 0.00 0.00 55.95 55.51 2pfu s SER 73 Cb 0.08 -2.08 -0.09 0.00 0.10 0.00 0.00 66.02 64.04 2pfu s SER 73 CO -0.02 -0.29 0.89 -0.04 0.98 0.00 0.00 173.24 174.75 2pfu s MET 74 N 1.65 4.69 -0.31 4.02 -1.94 -1.21 -1.62 119.30 124.57 2pfu s MET 74 Ca 0.05 1.33 0.03 0.00 -1.71 0.00 0.00 55.69 55.39 2pfu s MET 74 Cb -0.18 -3.14 0.17 0.00 2.01 0.00 0.00 34.83 33.69 2pfu s MET 74 CO 0.08 0.47 0.45 0.12 -0.01 0.00 0.00 175.02 176.13 2pfu s PHE 75 N -1.29 -1.08 0.68 -0.03 2.19 0.87 -2.52 117.98 116.80 2pfu s PHE 75 Ca 0.42 0.25 -0.13 0.00 0.33 0.00 0.00 56.93 57.80 2pfu s PHE 75 Cb -0.23 -0.09 0.01 0.00 -1.31 0.00 0.00 43.02 41.40 2pfu s PHE 75 CO 0.28 -1.02 1.08 0.42 1.83 0.00 0.00 175.22 177.82 2pfu s ILE 76 N 2.36 3.55 0.53 3.12 -1.09 -0.96 -4.46 121.20 124.26 2pfu s ILE 76 Ca 0.11 0.62 0.40 0.00 -2.23 0.00 0.00 60.65 59.55 2pfu s ILE 76 Cb -0.12 -3.17 0.61 0.00 -1.58 0.00 0.00 42.46 38.20 2pfu s ILE 76 CO -0.24 -0.55 1.71 1.23 -1.23 0.00 0.00 174.94 175.86 2pfu h GLY 77 N -0.35 0.19 -5.07 6.18 0.00 -1.97 -2.84 103.07 99.21 2pfu h GLY 77 Ca -0.45 -0.02 -0.21 0.00 0.00 0.00 0.00 47.33 46.64 2pfu h GLY 77 CO 0.55 -0.05 -0.52 -2.01 0.00 0.00 0.00 176.54 174.51 2pfu n ASN 78 N -4.17 -0.81 -2.81 0.19 2.85 -1.26 -5.03 115.26 104.23 2pfu n ASN 78 Ca 0.33 -2.30 -0.01 0.00 -0.11 0.00 0.00 54.58 52.49 2pfu n ASN 78 Cb 1.52 0.47 0.01 0.00 1.24 0.00 0.00 39.78 43.02 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 -1.79 -0.72 0.36 1.20 -1.08 -1.07 -5.16 116.67 108.42 2pfu s ASP 79 Ca 0.17 -0.62 -0.27 0.00 -0.52 0.00 0.00 52.55 51.32 2pfu s ASP 79 Cb 0.42 0.93 -0.09 0.00 -1.46 0.00 0.00 42.92 42.72 2pfu s ASP 79 CO -0.09 -0.05 1.21 -2.16 0.52 0.00 0.00 175.17 174.60 2pfu s PRO 80 N 1.41 4.25 0.32 4.34 0.04 -1.26 -2.27 135.00 141.83 2pfu s PRO 80 Ca 0.21 1.97 -0.06 0.00 0.04 0.00 0.00 61.00 63.15 2pfu s PRO 80 Cb 0.05 -2.90 0.03 0.00 0.04 0.00 0.00 34.50 31.71 2pfu s PRO 80 CO -0.10 -0.19 0.54 1.33 0.04 0.00 0.00 177.00 178.61 2pfu n VAL 81 N 0.51 0.00 -4.53 -0.36 0.24 -1.05 -4.92 118.33 108.22 2pfu n VAL 81 Ca 0.02 -1.26 -0.25 0.00 -2.04 0.00 0.00 64.34 60.81 2pfu n VAL 81 Cb 0.44 0.91 -0.09 0.00 -1.47 0.00 0.00 33.84 33.63 2pfu n VAL 81 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 2pfu s THR 82 N -2.54 1.08 -1.11 3.34 -4.23 -1.26 -3.31 115.64 107.61 2pfu s THR 82 Ca 0.20 -2.00 0.17 0.00 -1.18 0.00 0.00 61.69 58.89 2pfu s THR 82 Cb -0.02 -2.60 0.19 0.00 1.34 0.00 0.00 72.50 71.41 2pfu s THR 82 CO 0.15 0.00 1.54 -0.67 -0.54 0.00 0.00 174.62 175.10 2pfu n ASP 83 N -0.98 0.00 -0.04 3.99 2.03 -1.26 -0.06 116.55 120.23 2pfu n ASP 83 Ca -0.06 0.38 -0.10 0.00 0.52 0.00 0.00 54.79 55.53 2pfu n ASP 83 Cb 0.66 -0.44 -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 -1.44 0.65 -0.14 -0.67 2.13 -1.26 -4.25 120.64 115.65 2pfu n GLU 84 Ca 0.05 0.23 0.05 0.00 0.66 0.00 0.00 57.16 58.16 2pfu n GLU 84 Cb 0.18 -1.73 0.12 0.00 0.27 0.00 0.00 31.44 30.28 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 1.46 -0.07 6.31 5.66 -1.05 -4.64 114.28 118.93 2pfu n THR 85 Ca -0.21 -1.48 -0.08 0.00 -3.05 0.00 0.00 64.05 59.22 2pfu n THR 85 Cb 1.07 0.18 0.08 0.00 -1.55 0.00 0.00 70.33 70.11 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 0.81 0.75 0.27 1.09 -1.53 -0.65 -1.25 114.93 114.41 2pfu h MET 86 Ca 0.00 -0.33 -0.01 0.00 -3.44 0.00 0.00 59.70 55.92 2pfu h MET 86 Cb 0.85 -0.02 0.00 0.00 -0.55 0.00 0.00 31.60 31.89 2pfu h MET 86 CO 0.04 0.94 -0.13 0.82 0.14 0.00 0.00 176.91 178.72 2pfu h ILE 87 N 0.64 0.41 -0.95 1.77 1.08 -1.84 -0.71 117.51 117.90 2pfu h ILE 87 Ca 0.08 -0.86 0.11 0.00 -0.39 0.00 0.00 64.86 63.79 2pfu h ILE 87 Cb 0.81 0.68 -0.08 0.00 -3.07 0.00 0.00 36.82 35.16 2pfu h ILE 87 CO 0.07 0.10 0.58 0.00 -0.69 0.00 0.00 178.15 178.21 2pfu h THR 88 N -1.00 0.92 0.00 -0.27 1.03 -1.86 0.10 112.91 111.83 2pfu h THR 88 Ca -0.04 -0.32 -0.12 0.00 -0.01 0.00 0.00 66.41 65.92 2pfu h THR 88 Cb 0.45 -0.10 -0.02 0.00 -1.07 0.00 0.00 68.15 67.42 2pfu h THR 88 CO 0.06 0.17 -0.57 0.00 -0.01 0.00 0.00 175.52 175.17 2pfu h ALA 89 N 1.51 0.89 0.25 0.00 0.00 -1.30 -2.20 119.26 118.40 2pfu h ALA 89 Ca 0.46 -0.52 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 2pfu h ALA 89 Cb 0.44 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.14 2pfu h ALA 89 CO -0.26 0.71 -0.12 -0.07 0.00 0.00 0.00 179.25 179.51 2pfu h LEU 90 N 0.00 -0.28 -1.33 0.00 3.38 0.57 -2.32 115.31 115.33 2pfu h LEU 90 Ca -0.01 -0.23 -0.07 0.00 0.09 0.00 0.00 57.88 57.67 2pfu h LEU 90 Cb 1.13 0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.94 2pfu h LEU 90 CO 0.07 0.11 -0.33 0.78 0.09 0.00 0.00 178.44 179.16 2pfu h ASN 91 N -0.72 0.00 -0.41 -0.43 4.21 -1.31 0.12 115.58 117.04 2pfu h ASN 91 Ca -0.03 -0.00 -0.08 0.00 1.21 0.00 0.00 56.30 57.39 2pfu h ASN 91 Cb 0.49 -0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.67 2pfu h ASN 91 CO 0.06 0.34 -0.03 0.00 -1.29 0.00 0.00 177.43 176.50 2pfu h ALA 92 N 1.66 1.04 0.03 -0.83 0.00 -1.36 0.25 119.26 120.05 2pfu h ALA 92 Ca -0.00 -0.29 -0.16 0.00 0.00 0.00 0.00 54.91 54.46 2pfu h ALA 92 Cb 0.59 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 2pfu h ALA 92 CO 0.04 0.59 -0.87 -0.07 0.00 0.00 0.00 179.25 178.95 2pfu h LEU 93 N 0.76 0.10 -1.68 0.00 3.38 -1.09 -3.33 115.31 113.45 2pfu h LEU 93 Ca 0.14 -0.76 0.00 0.00 0.09 0.00 0.00 57.88 57.35 2pfu h LEU 93 Cb 0.51 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.23 2pfu h LEU 93 CO 0.03 1.36 0.00 0.71 0.09 0.00 0.00 178.44 180.62 2pfu h THR 94 N -0.82 0.00 -5.01 0.22 1.35 -0.82 -3.47 112.91 104.35 2pfu h THR 94 Ca -0.22 -0.30 -0.23 0.00 -0.55 0.00 0.00 66.41 65.11 2pfu h THR 94 Cb 1.32 1.21 0.16 0.00 -1.73 0.00 0.00 68.15 69.10 2pfu h THR 94 CO -0.07 0.00 -0.68 1.21 -0.25 0.00 0.00 175.52 175.73 2pfu n GLU 95 N -2.87 -3.01 -3.72 4.72 4.07 0.83 -3.26 120.64 117.41 2pfu n GLU 95 Ca -0.00 0.71 -0.24 0.00 -0.06 0.00 0.00 57.16 57.57 2pfu n GLU 95 Cb 0.22 -5.13 0.05 0.00 -0.06 0.00 0.00 31.44 26.51 2pfu n GLU 95 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 2pfu n GLY 96 N -1.22 -0.42 3.11 8.31 0.00 -0.85 -4.97 105.19 109.15 2pfu n GLY 96 Ca -0.12 0.17 -0.34 0.00 0.00 0.00 0.00 46.02 45.73 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 -6.17 2.07 -0.24 1.61 -0.14 -1.20 -4.93 119.74 110.74 2pfu s LYS 97 Ca 0.34 -1.57 0.03 0.00 -1.36 0.00 0.00 55.97 53.41 2pfu s LYS 97 Cb -0.16 -3.27 -0.19 0.00 -1.68 0.00 0.00 37.83 32.53 2pfu s LYS 97 CO 0.79 -0.82 -0.14 1.63 -0.76 0.00 0.00 175.35 176.05 2pfu n LYS 98 N 4.51 0.66 -0.26 1.68 5.02 -1.26 -4.36 118.16 124.14 2pfu n LYS 98 Ca -0.06 0.15 0.18 0.00 -2.02 0.00 0.00 58.31 56.55 2pfu n LYS 98 Cb 0.42 -1.54 0.47 0.00 -0.02 0.00 0.00 35.03 34.37 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 0.01 0.48 -1.67 4.39 3.32 -1.92 -3.37 116.42 117.65 2pfu h ASP 99 Ca -0.56 0.05 -0.62 0.00 0.02 0.00 0.00 57.03 55.92 2pfu h ASP 99 Cb 1.95 -0.04 -0.00 0.00 0.22 0.00 0.00 39.33 41.46 2pfu h ASP 99 CO -0.06 0.19 1.37 0.41 -1.72 0.00 0.00 179.24 179.43 2pfu n THR 100 N -4.55 0.35 -1.63 0.35 -1.04 -1.26 -4.76 114.28 101.74 2pfu n THR 100 Ca 0.20 -0.30 -0.46 0.00 -2.04 0.00 0.00 64.05 61.45 2pfu n THR 100 Cb 0.67 -2.07 -0.04 0.00 -1.82 0.00 0.00 70.33 67.07 2pfu n THR 100 CO 0.00 0.00 0.00 0.41 -0.64 0.00 0.00 175.07 174.84 2pfu n THR 101 N 6.91 0.53 -4.60 12.58 -1.04 -1.26 -4.88 114.28 122.52 2pfu n THR 101 Ca 0.32 -0.22 -0.33 0.00 -2.04 0.00 0.00 64.05 61.78 2pfu n THR 101 Cb 0.33 -2.14 -0.13 0.00 -1.82 0.00 0.00 70.33 66.57 2pfu n THR 101 CO 0.00 0.00 0.00 -0.63 -0.64 0.00 0.00 175.07 173.80 2pfu s ILE 102 N 5.62 3.38 -0.16 12.58 1.01 -1.03 -4.42 121.20 138.17 2pfu s ILE 102 Ca 0.96 -0.54 -0.20 0.00 0.00 0.00 0.00 60.65 60.87 2pfu s ILE 102 Cb -0.56 -2.45 -0.03 0.00 0.01 0.00 0.00 42.46 39.43 2pfu s ILE 102 CO 0.45 0.51 0.56 -0.36 0.00 0.00 0.00 174.94 176.10 2pfu s PHE 103 N 0.40 3.43 -0.57 3.97 0.40 -1.00 -0.11 117.98 124.50 2pfu s PHE 103 Ca -0.08 0.90 -0.20 0.00 -0.60 0.00 0.00 56.93 56.96 2pfu s PHE 103 Cb -0.15 -2.70 0.08 0.00 0.51 0.00 0.00 43.02 40.76 2pfu s PHE 103 CO 0.04 -0.04 0.74 0.12 0.70 0.00 0.00 175.22 176.78 2pfu s PHE 104 N 1.38 2.95 -0.37 0.36 5.36 -0.60 -1.91 117.98 125.14 2pfu s PHE 104 Ca 0.28 -0.69 -0.13 0.00 -0.96 0.00 0.00 56.93 55.42 2pfu s PHE 104 Cb -0.16 -3.91 0.01 0.00 -0.34 0.00 0.00 43.02 38.62 2pfu s PHE 104 CO 0.11 -1.27 0.25 0.50 -1.46 0.00 0.00 175.22 173.34 2pfu s ARG 105 N 2.98 3.08 0.19 10.12 3.00 -0.75 -3.97 118.95 133.60 2pfu s ARG 105 Ca 0.16 -0.93 0.05 0.00 -1.00 0.00 0.00 55.73 54.01 2pfu s ARG 105 Cb -0.21 -3.83 -0.05 0.00 0.00 0.00 0.00 34.95 30.87 2pfu s ARG 105 CO 0.10 -0.64 -0.08 0.00 0.00 0.00 0.00 175.30 174.68 2pfu s ALA 106 N 1.65 1.68 0.68 6.12 0.00 -1.26 -1.15 121.76 129.47 2pfu s ALA 106 Ca 0.04 -1.61 -0.12 0.00 0.00 0.00 0.00 51.96 50.27 2pfu s ALA 106 Cb -0.18 0.16 0.00 0.00 0.00 0.00 0.00 23.12 23.10 2pfu s ALA 106 CO 0.09 -0.11 1.07 -0.51 0.00 0.00 0.00 175.76 176.29 2pfu s ASP 107 N -3.24 5.30 0.00 0.00 1.11 -0.58 -4.93 116.67 114.33 2pfu s ASP 107 Ca 0.21 1.74 0.22 0.00 0.18 0.00 0.00 52.55 54.91 2pfu s ASP 107 Cb 0.03 -2.51 1.09 0.00 1.07 0.00 0.00 42.92 42.59 2pfu s ASP 107 CO 0.04 -1.50 1.72 2.29 1.18 0.00 0.00 175.17 178.91 2pfu n LYS 108 N -2.85 0.25 0.09 8.23 -0.00 -1.26 -2.60 118.16 120.02 2pfu n LYS 108 Ca 0.08 0.09 0.13 0.00 -0.00 0.00 0.00 58.31 58.61 2pfu n LYS 108 Cb 0.53 -1.50 0.41 0.00 -0.00 0.00 0.00 35.03 34.47 2pfu n LYS 108 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.40 175.03 2pfu n THR 109 N -1.33 0.50 -1.64 0.58 5.66 -1.26 -4.87 114.28 111.92 2pfu n THR 109 Ca 0.09 -0.25 -0.50 0.00 -3.05 0.00 0.00 64.05 60.34 2pfu n THR 109 Cb 0.20 -0.52 -0.05 0.00 -1.55 0.00 0.00 70.33 68.40 2pfu n THR 109 CO 0.00 0.00 0.00 0.52 -3.05 0.00 0.00 175.07 172.54 2pfu n VAL 110 N -2.16 0.07 -1.99 1.08 0.31 -1.07 -4.94 118.33 109.64 2pfu n VAL 110 Ca 0.06 -0.01 -0.24 0.00 -0.01 0.00 0.00 64.34 64.13 2pfu n VAL 110 Cb 0.42 -1.18 0.16 0.00 -0.91 0.00 0.00 33.84 32.32 2pfu n VAL 110 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 2pfu n ASP 111 N 3.37 0.36 0.12 4.52 9.92 -1.26 -4.90 116.55 128.68 2pfu n ASP 111 Ca 0.19 -1.56 -0.02 0.00 -0.53 0.00 0.00 54.79 52.87 2pfu n ASP 111 Cb 0.23 -0.80 0.12 0.00 -0.64 0.00 0.00 41.12 40.03 2pfu n ASP 111 CO 0.00 0.00 0.00 0.22 0.13 0.00 0.00 177.20 177.55 2pfu h TYR 112 N -1.39 0.00 -0.25 1.24 3.20 -1.99 -2.77 116.97 115.01 2pfu h TYR 112 Ca -0.35 0.00 -0.19 0.00 3.14 0.00 0.00 58.73 61.33 2pfu h TYR 112 Cb 1.03 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.30 2pfu h TYR 112 CO 0.00 0.69 -0.60 0.93 -1.64 0.00 0.00 178.16 177.54 2pfu h GLU 113 N 0.00 0.81 0.15 1.82 5.08 -1.98 -1.63 114.58 118.83 2pfu h GLU 113 Ca -0.01 -0.54 -0.01 0.00 -1.00 0.00 0.00 59.36 57.80 2pfu h GLU 113 Cb 1.23 0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.55 2pfu h GLU 113 CO 0.09 1.17 -0.07 1.79 -1.00 0.00 0.00 179.01 180.99 2pfu h THR 114 N 0.61 0.99 0.00 1.13 1.35 -1.89 -1.90 112.91 113.20 2pfu h THR 114 Ca -0.00 -0.69 -0.03 0.00 -0.55 0.00 0.00 66.41 65.14 2pfu h THR 114 Cb 1.20 1.41 -0.00 0.00 -1.73 0.00 0.00 68.15 69.03 2pfu h THR 114 CO 0.13 0.16 -0.14 0.17 -0.25 0.00 0.00 175.52 175.59 2pfu h LEU 115 N -0.53 0.00 -0.46 3.87 8.10 -1.57 -1.79 115.31 122.93 2pfu h LEU 115 Ca -0.02 0.00 -0.16 0.00 0.11 0.00 0.00 57.88 57.81 2pfu h LEU 115 Cb 0.41 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.61 2pfu h LEU 115 CO 0.03 0.14 -0.77 -0.03 -4.11 0.00 0.00 178.44 173.70 2pfu h MET 116 N 0.00 0.02 0.00 0.17 4.05 -1.13 -2.66 114.93 115.38 2pfu h MET 116 Ca -0.00 -0.02 -0.01 0.00 -0.28 0.00 0.00 59.70 59.39 2pfu h MET 116 Cb 0.34 0.01 0.00 0.00 -0.80 0.00 0.00 31.60 31.14 2pfu h MET 116 CO 0.02 0.78 -0.04 0.87 0.23 0.00 0.00 176.91 178.77 2pfu h LYS 117 N 0.01 0.02 -0.80 0.39 1.57 -0.57 -2.76 116.57 114.43 2pfu h LYS 117 Ca -0.01 -0.03 0.05 0.00 -1.87 0.00 0.00 60.65 58.79 2pfu h LYS 117 Cb 1.36 0.01 -0.05 0.00 0.08 0.00 0.00 32.23 33.63 2pfu h LYS 117 CO 0.10 0.92 0.52 -0.39 -0.57 0.00 0.00 179.45 180.03 2pfu h VAL 118 N -0.86 1.09 0.23 0.50 -1.51 -1.45 0.27 116.25 114.52 2pfu h VAL 118 Ca -0.01 -0.32 -0.01 0.00 -1.23 0.00 0.00 66.70 65.13 2pfu h VAL 118 Cb 0.93 0.07 0.00 0.00 -2.13 0.00 0.00 31.29 30.17 2pfu h VAL 118 CO 0.01 0.17 -0.11 0.24 -1.23 0.00 0.00 177.57 176.65 2pfu h MET 119 N 0.94 -0.30 0.00 5.19 2.86 -1.57 -0.07 114.93 121.98 2pfu h MET 119 Ca 0.33 0.02 -0.03 0.00 -2.06 0.00 0.00 59.70 57.95 2pfu h MET 119 Cb 0.12 0.07 -0.00 0.00 0.06 0.00 0.00 31.60 31.84 2pfu h MET 119 CO -0.10 0.04 -0.16 -0.44 1.06 0.00 0.00 176.91 177.30 2pfu h ASP 120 N -0.68 0.00 0.14 1.22 3.32 -1.22 -1.85 116.42 117.35 2pfu h ASP 120 Ca -0.03 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.01 2pfu h ASP 120 Cb 0.47 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.03 2pfu h ASP 120 CO 0.05 0.16 -0.07 0.74 -1.72 0.00 0.00 179.24 178.41 2pfu h THR 121 N 0.00 0.88 -0.16 0.35 2.02 -0.39 -2.74 112.91 112.88 2pfu h THR 121 Ca -0.00 -1.21 0.05 0.00 0.77 0.00 0.00 66.41 66.01 2pfu h THR 121 Cb 0.32 1.50 -0.01 0.00 -1.74 0.00 0.00 68.15 68.22 2pfu h THR 121 CO 0.02 0.24 0.12 0.17 0.37 0.00 0.00 175.52 176.44 2pfu h LEU 122 N -0.87 0.00 -0.03 2.58 8.10 -0.90 0.15 115.31 124.33 2pfu h LEU 122 Ca -0.02 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 57.96 2pfu h LEU 122 Cb 0.53 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 40.75 2pfu h LEU 122 CO 0.03 0.00 -0.02 0.45 -4.11 0.00 0.00 178.44 174.79 2pfu h HIS 123 N 0.00 0.09 -0.01 0.17 3.86 -1.37 -2.68 115.15 115.21 2pfu h HIS 123 Ca 0.08 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.26 2pfu h HIS 123 Cb 0.31 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.76 2pfu h HIS 123 CO 0.00 0.51 0.00 1.04 0.86 0.00 0.00 177.93 180.34 2pfu n GLN 124 N -4.81 1.17 0.10 2.45 6.02 -0.86 -3.22 117.38 118.24 2pfu n GLN 124 Ca -0.08 -0.25 0.11 0.00 -0.01 0.00 0.00 57.00 56.77 2pfu n GLN 124 Cb 0.26 -1.46 -0.01 0.00 1.02 0.00 0.00 30.24 30.05 2pfu n GLN 124 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2pfu n ALA 125 N -0.67 2.50 0.00 -1.58 0.00 0.46 -4.97 120.51 116.25 2pfu n ALA 125 Ca 0.21 -0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.40 2pfu n ALA 125 Cb 0.16 -1.10 0.00 0.00 0.00 0.00 0.00 19.45 18.52 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 1.19 0.99 3.66 0.00 0.00 -1.18 -5.06 105.19 104.80 2pfu n GLY 126 Ca -0.01 0.00 -0.54 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.03 1.86 -0.14 1.61 4.01 -1.03 -4.83 117.16 118.61 2pfu n TYR 127 Ca 0.00 0.52 0.00 0.00 -0.16 0.00 0.00 57.90 58.26 2pfu n TYR 127 Cb 0.00 -2.43 0.00 0.00 -0.31 0.00 0.00 39.34 36.60 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 4.17 0.55 -3.34 7.72 7.99 -1.26 -4.60 117.00 128.22 2pfu n LEU 128 Ca 0.22 -0.67 -0.26 0.00 -0.01 0.00 0.00 56.01 55.30 2pfu n LEU 128 Cb 0.18 0.00 -0.09 0.00 -0.11 0.00 0.00 43.42 43.40 2pfu n LEU 128 CO 0.71 0.14 -0.29 0.29 -1.51 0.00 0.00 177.39 176.73 2pfu n LYS 129 N -0.25 0.25 -3.89 3.23 4.01 -1.26 -5.06 118.16 115.19 2pfu n LYS 129 Ca 0.00 -3.11 -0.35 0.00 -0.51 0.00 0.00 58.31 54.34 2pfu n LYS 129 Cb 0.04 -1.61 -0.13 0.00 -0.51 0.00 0.00 35.03 32.81 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 -0.02 3.03 0.34 -0.18 -1.09 -1.26 -2.47 121.20 119.55 2pfu s ILE 130 Ca 0.33 -1.45 -0.27 0.00 -2.23 0.00 0.00 60.65 57.03 2pfu s ILE 130 Cb 0.05 -2.78 -0.09 0.00 -1.58 0.00 0.00 42.46 38.06 2pfu s ILE 130 CO -0.18 -0.17 1.09 -0.83 -1.23 0.00 0.00 174.94 173.62 2pfu s GLY 131 N 1.30 2.93 -0.48 6.18 0.00 0.85 -4.92 107.32 113.18 2pfu s GLY 131 Ca -0.04 0.84 -0.13 0.00 0.00 0.00 0.00 44.72 45.39 2pfu s GLY 131 CO -0.01 1.37 0.39 -2.27 0.00 0.00 0.00 173.10 172.58 2pfu s LEU 132 N -1.99 5.72 0.29 0.66 1.98 -1.26 -1.56 118.68 122.51 2pfu s LEU 132 Ca 0.51 -1.64 -0.30 0.00 -2.89 0.00 0.00 54.13 49.81 2pfu s LEU 132 Cb -0.28 -2.11 -0.11 0.00 0.66 0.00 0.00 46.19 44.35 2pfu s LEU 132 CO 0.36 -0.70 1.47 0.54 -1.89 0.00 0.00 176.35 176.13 2pfu s VAL 133 N 1.52 2.42 0.00 1.68 0.11 -1.25 -4.63 120.40 120.24 2pfu s VAL 133 Ca 0.04 0.37 0.00 0.00 -2.93 0.00 0.00 61.98 59.46 2pfu s VAL 133 Cb -0.26 -3.24 0.00 0.00 -1.53 0.00 0.00 36.38 31.35 2pfu s VAL 133 CO 0.03 0.07 0.00 0.61 -3.33 0.00 0.00 175.10 172.48 2pfu n GLY 134 N 1.80 -0.50 2.87 6.54 0.00 -1.26 -4.96 105.19 109.68 2pfu n GLY 134 Ca 0.06 -0.73 -0.40 0.00 0.00 0.00 0.00 46.02 44.95 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 0.84 4.11 -3.72 1.61 2.13 -1.26 -4.92 120.64 119.43 2pfu n GLU 135 Ca 0.00 -4.59 -0.34 0.00 0.66 0.00 0.00 57.16 52.89 2pfu n GLU 135 Cb 0.00 -2.46 -0.08 0.00 0.27 0.00 0.00 31.44 29.17 2pfu n GLU 135 CO 0.00 0.00 0.00 -1.21 -0.41 0.00 0.00 177.13 175.51 2pfu s GLU 136 N -2.80 2.93 1.16 5.31 2.02 -1.26 -5.08 118.70 120.98 2pfu s GLU 136 Ca 0.33 -3.15 -0.17 0.00 0.02 0.00 0.00 54.97 52.01 2pfu s GLU 136 Cb 0.08 -3.78 0.19 0.00 0.10 0.00 0.00 34.13 30.72 2pfu s GLU 136 CO 0.08 -1.25 0.39 2.41 0.02 0.00 0.00 175.26 176.91 2pfu n THR 137 N 2.47 0.00 -4.26 3.63 -1.04 -1.26 -5.05 114.28 108.78 2pfu n THR 137 Ca 0.18 -0.37 -0.14 0.00 -2.04 0.00 0.00 64.05 61.68 2pfu n THR 137 Cb 0.36 -0.76 -0.10 0.00 -1.82 0.00 0.00 70.33 68.02 2pfu n THR 137 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2pfu s ALA 138 N -2.28 1.43 -0.10 2.41 0.00 -1.26 -5.17 121.76 116.80 2pfu s ALA 138 Ca 0.61 -1.59 -0.30 0.00 0.00 0.00 0.00 51.96 50.68 2pfu s ALA 138 Cb -0.17 0.43 0.07 0.00 0.00 0.00 0.00 23.12 23.45 2pfu s ALA 138 CO 0.65 -0.26 0.69 0.21 0.00 0.00 0.00 175.76 177.05 2pfu s LYS 139 N -3.87 1.01 0.54 0.00 2.20 -1.26 -5.15 119.74 113.21 2pfu s LYS 139 Ca 0.23 0.41 0.00 0.00 -0.36 0.00 0.00 55.97 56.25 2pfu s LYS 139 Cb 0.05 0.48 0.00 0.00 -1.51 0.00 0.00 37.83 36.85 2pfu s LYS 139 CO 0.04 -0.28 0.00 0.00 -0.36 0.00 0.00 175.35 174.75 2pfu n ALA 140 N 1.28 -3.04 -0.16 3.13 0.00 -1.26 -5.36 120.51 115.09 2pfu n ALA 140 Ca -0.18 0.35 0.00 0.00 0.00 0.00 0.00 53.44 53.61 2pfu n ALA 140 Cb 0.57 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.98 2pfu n ALA 140 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13