#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 -0.71 -0.02 6.12 1.47 -1.26 -5.17 116.67 117.10 2pfu s ASP 44 Ca 0.00 1.22 0.03 0.00 1.18 0.00 0.00 52.55 54.99 2pfu s ASP 44 Cb 0.00 1.27 -0.01 0.00 -0.34 0.00 0.00 42.92 43.85 2pfu s ASP 44 CO 0.00 -0.20 -0.12 0.68 0.68 0.00 0.00 175.17 176.22 2pfu s VAL 45 N 1.06 0.93 -0.20 2.11 -7.23 -1.26 -5.13 120.40 110.69 2pfu s VAL 45 Ca -0.05 -0.49 -0.04 0.00 -1.81 0.00 0.00 61.98 59.59 2pfu s VAL 45 Cb -0.05 -0.79 0.10 0.00 0.56 0.00 0.00 36.38 36.20 2pfu s VAL 45 CO -0.12 0.27 0.29 -0.54 -0.31 0.00 0.00 175.10 174.69 2pfu s LYS 46 N -0.14 0.24 -0.22 4.82 3.01 -1.26 -5.14 119.74 121.04 2pfu s LYS 46 Ca 0.02 0.46 -0.22 0.00 -1.01 0.00 0.00 55.97 55.22 2pfu s LYS 46 Cb -0.06 -0.66 0.06 0.00 -1.01 0.00 0.00 37.83 36.16 2pfu s LYS 46 CO -0.00 -0.55 0.62 0.54 0.51 0.00 0.00 175.35 176.47 2pfu s VAL 47 N 2.43 0.00 -0.28 3.17 0.11 -1.26 -5.17 120.40 119.40 2pfu s VAL 47 Ca 0.07 -0.01 -0.22 0.00 -2.93 0.00 0.00 61.98 58.89 2pfu s VAL 47 Cb -0.15 -0.87 0.13 0.00 -1.53 0.00 0.00 36.38 33.97 2pfu s VAL 47 CO -0.13 -0.00 1.02 0.21 -3.33 0.00 0.00 175.10 172.87 2pfu s ASN 48 N 0.26 -0.47 0.28 3.54 3.84 -1.26 -5.18 114.94 115.95 2pfu s ASN 48 Ca -0.01 0.85 0.10 0.00 0.21 0.00 0.00 52.86 54.01 2pfu s ASN 48 Cb -0.04 0.97 -0.05 0.00 -0.55 0.00 0.00 41.25 41.58 2pfu s ASN 48 CO 0.01 -0.14 -0.06 -0.76 -2.79 0.00 0.00 177.10 173.36 2pfu s LEU 49 N 0.58 2.97 0.86 3.21 1.02 -1.26 -5.13 118.68 120.93 2pfu s LEU 49 Ca -0.01 -0.82 -0.11 0.00 0.02 0.00 0.00 54.13 53.22 2pfu s LEU 49 Cb -0.05 -1.47 0.11 0.00 0.02 0.00 0.00 46.19 44.80 2pfu s LEU 49 CO -0.09 -0.02 1.09 -2.16 0.02 0.00 0.00 176.35 175.19 2pfu s PRO 50 N -3.63 1.57 -0.05 1.29 0.04 -1.26 -4.99 135.00 127.97 2pfu s PRO 50 Ca 0.31 0.92 0.02 0.00 0.04 0.00 0.00 61.00 62.30 2pfu s PRO 50 Cb -0.05 -1.84 0.06 0.00 0.04 0.00 0.00 34.50 32.71 2pfu s PRO 50 CO 0.18 -2.05 0.56 0.00 0.04 0.00 0.00 177.00 175.72 2pfu n ALA 51 N -3.77 -0.66 -4.01 8.56 0.00 -1.26 -5.13 120.51 114.24 2pfu n ALA 51 Ca 0.08 -0.20 -0.30 0.00 0.00 0.00 0.00 53.44 53.01 2pfu n ALA 51 Cb 0.55 -0.46 -0.16 0.00 0.00 0.00 0.00 19.45 19.37 2pfu n ALA 51 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2pfu s SER 52 N -0.25 3.17 -0.55 0.00 0.15 -1.26 -5.06 113.70 109.90 2pfu s SER 52 Ca 0.01 -0.76 0.05 0.00 0.70 0.00 0.00 55.95 55.95 2pfu s SER 52 Cb 0.07 -1.22 0.18 0.00 -1.71 0.00 0.00 66.02 63.33 2pfu s SER 52 CO -0.02 -0.11 0.44 0.35 1.20 0.00 0.00 173.24 175.10 2pfu n THR 53 N 4.71 0.25 -3.24 6.45 -2.24 -1.26 -5.01 114.28 113.94 2pfu n THR 53 Ca -0.16 -4.18 -0.03 0.00 -2.27 0.00 0.00 64.05 57.41 2pfu n THR 53 Cb 0.48 -1.93 -0.03 0.00 -2.10 0.00 0.00 70.33 66.75 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 -0.82 -0.77 -0.44 3.42 0.01 -1.26 -5.05 113.70 108.79 2pfu s SER 54 Ca 0.30 -0.77 0.07 0.00 1.31 0.00 0.00 55.95 56.86 2pfu s SER 54 Cb 0.02 1.58 0.26 0.00 0.21 0.00 0.00 66.02 68.09 2pfu s SER 54 CO -0.17 -0.23 0.76 0.35 0.41 0.00 0.00 173.24 174.36 2pfu n THR 55 N 4.63 -0.27 -2.26 1.44 -2.24 -1.26 -5.14 114.28 109.17 2pfu n THR 55 Ca 0.09 -2.67 -0.36 0.00 -2.27 0.00 0.00 64.05 58.84 2pfu n THR 55 Cb 0.53 0.08 -0.00 0.00 -2.10 0.00 0.00 70.33 68.84 2pfu n THR 55 CO 0.00 0.00 0.00 -2.16 -0.57 0.00 0.00 175.07 172.34 2pfu s PRO 56 N -0.28 3.46 -0.39 -0.78 0.04 -1.26 -5.01 135.00 130.78 2pfu s PRO 56 Ca 0.33 1.66 0.01 0.00 0.04 0.00 0.00 61.00 63.04 2pfu s PRO 56 Cb 0.22 -2.11 0.27 0.00 0.04 0.00 0.00 34.50 32.92 2pfu s PRO 56 CO -0.17 -0.77 1.12 0.00 0.04 0.00 0.00 177.00 177.22 2pfu n GLN 57 N -1.09 0.39 -1.15 4.56 10.64 -1.26 -5.17 117.38 124.31 2pfu n GLN 57 Ca 0.11 -1.11 -0.29 0.00 -1.83 0.00 0.00 57.00 53.88 2pfu n GLN 57 Cb 0.50 -0.70 0.19 0.00 -0.86 0.00 0.00 30.24 29.37 2pfu n GLN 57 CO 0.00 0.00 0.00 -1.25 -1.83 0.00 0.00 177.06 173.98 2pfu s PRO 58 N 0.32 0.11 -0.53 2.61 0.04 -1.26 -5.03 135.00 131.26 2pfu s PRO 58 Ca 0.28 0.41 0.06 0.00 0.04 0.00 0.00 61.00 61.80 2pfu s PRO 58 Cb 0.22 -1.71 0.23 0.00 0.04 0.00 0.00 34.50 33.29 2pfu s PRO 58 CO -0.15 -2.93 0.60 0.54 0.04 0.00 0.00 177.00 175.10 2pfu n ARG 59 N -4.29 1.56 -1.13 4.56 3.00 -1.26 -5.11 116.66 113.99 2pfu n ARG 59 Ca 0.06 -3.98 -0.29 0.00 -0.01 0.00 0.00 57.85 53.63 2pfu n ARG 59 Cb 0.58 -1.82 0.21 0.00 0.00 0.00 0.00 32.46 31.42 2pfu n ARG 59 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 2pfu s PRO 60 N -1.65 -0.40 -0.29 5.56 0.04 -1.26 -5.08 135.00 131.92 2pfu s PRO 60 Ca 0.36 0.22 -0.01 0.00 0.04 0.00 0.00 61.00 61.61 2pfu s PRO 60 Cb 0.13 -1.67 0.18 0.00 0.04 0.00 0.00 34.50 33.18 2pfu s PRO 60 CO -0.08 -3.22 0.56 -1.21 0.04 0.00 0.00 177.00 173.08 2pfu s GLU 61 N -5.17 0.53 0.25 4.56 0.41 -1.26 -5.17 118.70 112.85 2pfu s GLU 61 Ca 0.68 0.89 0.10 0.00 -0.41 0.00 0.00 54.97 56.22 2pfu s GLU 61 Cb -0.14 0.34 -0.05 0.00 -1.78 0.00 0.00 34.13 32.49 2pfu s GLU 61 CO 0.57 -0.65 -0.16 0.15 -0.49 0.00 0.00 175.26 174.68 2pfu s LYS 62 N 2.80 1.54 0.58 1.61 3.01 -1.26 -5.14 119.74 122.88 2pfu s LYS 62 Ca 0.19 -1.71 -0.18 0.00 -1.01 0.00 0.00 55.97 53.26 2pfu s LYS 62 Cb -0.15 -1.46 -0.04 0.00 -1.01 0.00 0.00 37.83 35.17 2pfu s LYS 62 CO -0.20 0.24 1.12 -1.25 0.51 0.00 0.00 175.35 175.77 2pfu s PRO 63 N -3.59 3.17 -0.22 -1.68 0.04 -1.26 -5.00 135.00 126.47 2pfu s PRO 63 Ca 0.27 1.54 -0.22 0.00 0.04 0.00 0.00 61.00 62.62 2pfu s PRO 63 Cb -0.02 -1.99 -0.02 0.00 0.04 0.00 0.00 34.50 32.51 2pfu s PRO 63 CO 0.12 -0.98 0.71 0.08 0.04 0.00 0.00 177.00 176.97 2pfu s VAL 64 N -1.96 4.95 -0.09 -0.36 1.01 -1.25 -5.05 120.40 117.65 2pfu s VAL 64 Ca 0.71 1.33 0.02 0.00 0.00 0.00 0.00 61.98 64.04 2pfu s VAL 64 Cb -0.23 -4.01 0.01 0.00 0.00 0.00 0.00 36.38 32.15 2pfu s VAL 64 CO 0.32 0.03 -0.14 -0.47 0.00 0.00 0.00 175.10 174.84 2pfu s TYR 65 N 2.31 1.72 -0.13 5.22 6.14 -1.26 -2.18 117.35 129.17 2pfu s TYR 65 Ca 0.31 -0.73 -0.06 0.00 0.64 0.00 0.00 57.07 57.23 2pfu s TYR 65 Cb -0.16 -1.26 -0.04 0.00 0.42 0.00 0.00 41.96 40.93 2pfu s TYR 65 CO 0.10 -0.38 0.09 -0.51 0.64 0.00 0.00 175.55 175.49 2pfu s LEU 66 N 0.84 4.09 -0.15 6.97 1.43 -0.63 -4.76 118.68 126.47 2pfu s LEU 66 Ca -0.11 0.31 0.00 0.00 -1.03 0.00 0.00 54.13 53.31 2pfu s LEU 66 Cb -0.15 -1.99 0.03 0.00 0.03 0.00 0.00 46.19 44.10 2pfu s LEU 66 CO 0.01 0.35 -0.11 -0.44 0.23 0.00 0.00 176.35 176.40 2pfu s SER 67 N -0.66 2.70 0.26 2.29 0.01 -1.25 -1.71 113.70 115.34 2pfu s SER 67 Ca 0.12 -0.54 0.11 0.00 1.31 0.00 0.00 55.95 56.96 2pfu s SER 67 Cb -0.12 -1.06 -0.05 0.00 0.21 0.00 0.00 66.02 65.00 2pfu s SER 67 CO 0.02 -0.11 -0.14 -0.69 0.41 0.00 0.00 173.24 172.74 2pfu s VAL 68 N 1.55 2.82 -0.09 3.43 1.01 -0.47 -0.19 120.40 128.47 2pfu s VAL 68 Ca 0.03 -2.14 -0.31 0.00 0.00 0.00 0.00 61.98 59.56 2pfu s VAL 68 Cb -0.14 -2.47 0.11 0.00 0.00 0.00 0.00 36.38 33.88 2pfu s VAL 68 CO -0.09 -0.33 1.37 -1.59 0.00 0.00 0.00 175.10 174.46 2pfu s LYS 69 N -3.39 0.07 1.22 2.72 -2.85 -0.16 -1.86 119.74 115.49 2pfu s LYS 69 Ca 0.29 -0.04 0.00 0.00 -1.00 0.00 0.00 55.97 55.21 2pfu s LYS 69 Cb -0.06 0.02 0.00 0.00 -2.06 0.00 0.00 37.83 35.73 2pfu s LYS 69 CO 0.16 -0.03 0.00 0.00 0.10 0.00 0.00 175.35 175.58 2pfu n ALA 70 N -0.90 0.00 -1.92 0.59 0.00 -1.26 -1.40 120.51 115.61 2pfu n ALA 70 Ca 0.04 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.11 2pfu n ALA 70 Cb 0.59 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 20.00 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 -3.44 3.41 -2.70 0.00 8.00 -1.26 -4.22 116.55 116.33 2pfu n ASP 71 Ca 0.00 -2.75 -0.04 0.00 0.71 0.00 0.00 54.79 52.71 2pfu n ASP 71 Cb 0.00 -1.58 0.00 0.00 -0.02 0.00 0.00 41.12 39.52 2pfu n ASP 71 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 2pfu n ASN 72 N 10.69 -6.94 -3.64 -2.24 3.02 -1.24 -5.06 115.26 109.86 2pfu n ASN 72 Ca 0.48 0.24 -0.12 0.00 -0.03 0.00 0.00 54.58 55.14 2pfu n ASN 72 Cb 0.44 -4.66 -0.12 0.00 -0.61 0.00 0.00 39.78 34.84 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 2pfu s SER 73 N -2.55 0.24 0.12 6.41 0.01 -0.49 -4.69 113.70 112.74 2pfu s SER 73 Ca 0.12 0.64 -0.03 0.00 1.31 0.00 0.00 55.95 57.99 2pfu s SER 73 Cb -0.03 0.87 -0.05 0.00 0.21 0.00 0.00 66.02 67.02 2pfu s SER 73 CO 0.64 -0.24 0.32 -0.04 0.41 0.00 0.00 173.24 174.32 2pfu s MET 74 N 2.47 3.55 -0.34 12.44 -1.94 -0.75 -0.99 119.30 133.75 2pfu s MET 74 Ca 0.01 -0.22 0.03 0.00 -1.71 0.00 0.00 55.69 53.80 2pfu s MET 74 Cb -0.12 -2.91 0.16 0.00 2.01 0.00 0.00 34.83 33.96 2pfu s MET 74 CO -0.10 0.51 0.40 0.12 -0.01 0.00 0.00 175.02 175.94 2pfu s PHE 75 N -1.62 -0.70 0.53 -0.03 2.19 0.74 -2.47 117.98 116.62 2pfu s PHE 75 Ca 0.39 -0.24 -0.07 0.00 0.33 0.00 0.00 56.93 57.34 2pfu s PHE 75 Cb -0.12 -0.26 -0.03 0.00 -1.31 0.00 0.00 43.02 41.29 2pfu s PHE 75 CO 0.26 -0.99 0.86 0.42 1.83 0.00 0.00 175.22 177.60 2pfu s ILE 76 N 1.98 4.77 -0.70 3.12 -1.09 -0.82 -4.36 121.20 124.10 2pfu s ILE 76 Ca 0.13 0.38 -0.28 0.00 -2.23 0.00 0.00 60.65 58.65 2pfu s ILE 76 Cb -0.13 -3.84 -0.13 0.00 -1.58 0.00 0.00 42.46 36.78 2pfu s ILE 76 CO -0.17 -0.91 2.53 0.61 -1.23 0.00 0.00 174.94 175.77 2pfu n GLY 77 N -2.42 -0.09 2.35 6.18 0.00 -1.26 -0.32 105.19 109.63 2pfu n GLY 77 Ca 0.02 0.85 -0.18 0.00 0.00 0.00 0.00 46.02 46.72 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 13.77 -5.14 -2.84 1.61 5.15 -1.26 -4.92 115.26 121.64 2pfu n ASN 78 Ca 0.49 0.03 -0.08 0.00 -0.60 0.00 0.00 54.58 54.42 2pfu n ASN 78 Cb 0.34 -4.22 0.01 0.00 -0.53 0.00 0.00 39.78 35.38 2pfu n ASN 78 CO 0.00 0.00 0.00 -0.67 1.40 0.00 0.00 177.26 177.99 2pfu n ASP 79 N -1.30 -2.83 -4.77 1.20 2.03 0.57 -5.15 116.55 106.30 2pfu n ASP 79 Ca -0.21 -2.99 -0.39 0.00 0.52 0.00 0.00 54.79 51.73 2pfu n ASP 79 Cb 0.65 1.45 -0.02 0.00 -0.72 0.00 0.00 41.12 42.48 2pfu n ASP 79 CO 0.00 0.00 0.00 -2.16 -1.92 0.00 0.00 177.20 173.12 2pfu s PRO 80 N 0.63 4.24 0.32 -0.67 0.04 -1.25 -1.95 135.00 136.36 2pfu s PRO 80 Ca 0.31 1.97 -0.07 0.00 0.04 0.00 0.00 61.00 63.26 2pfu s PRO 80 Cb 0.09 -2.89 0.03 0.00 0.04 0.00 0.00 34.50 31.76 2pfu s PRO 80 CO -0.13 -0.20 0.54 1.33 0.04 0.00 0.00 177.00 178.58 2pfu n VAL 81 N 0.49 0.00 -4.43 -0.36 0.24 -1.03 -4.87 118.33 108.36 2pfu n VAL 81 Ca 0.02 -1.21 -0.21 0.00 -2.04 0.00 0.00 64.34 60.90 2pfu n VAL 81 Cb 0.45 0.90 -0.10 0.00 -1.47 0.00 0.00 33.84 33.61 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 -2.52 1.44 0.06 3.34 -4.23 -1.26 -1.80 115.64 110.67 2pfu s THR 82 Ca 0.20 -2.06 0.32 0.00 -1.18 0.00 0.00 61.69 58.96 2pfu s THR 82 Cb -0.02 -2.58 0.33 0.00 1.34 0.00 0.00 72.50 71.57 2pfu s THR 82 CO 0.14 -0.19 1.96 -0.78 -0.54 0.00 0.00 174.62 175.21 2pfu h ASP 83 N 2.22 0.00 0.00 3.99 1.82 -1.95 0.26 116.42 122.75 2pfu h ASP 83 Ca -0.40 0.00 -0.12 0.00 -0.39 0.00 0.00 57.03 56.12 2pfu h ASP 83 Cb 1.24 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 41.23 2pfu h ASP 83 CO 0.69 0.00 -0.65 -0.08 -1.61 0.00 0.00 179.24 177.58 2pfu h GLU 84 N 0.00 0.00 -0.57 0.28 4.57 -1.96 -3.35 114.58 113.55 2pfu h GLU 84 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 2pfu h GLU 84 Cb 0.21 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.80 2pfu h GLU 84 CO 0.00 0.93 0.00 -2.37 -1.18 0.00 0.00 179.01 176.39 2pfu n THR 85 N -4.53 1.00 0.02 0.32 5.66 -1.11 -4.30 114.28 111.34 2pfu n THR 85 Ca -0.21 -0.67 -0.12 0.00 -3.05 0.00 0.00 64.05 60.01 2pfu n THR 85 Cb 0.56 0.00 -0.07 0.00 -1.55 0.00 0.00 70.33 69.27 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 2.40 0.03 -0.00 1.09 -1.53 -0.63 -0.99 114.93 115.29 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 0.90 -0.00 -0.00 0.00 -0.55 0.00 0.00 31.60 31.95 2pfu h MET 86 CO 0.12 0.13 0.00 0.82 0.14 0.00 0.00 176.91 178.12 2pfu h ILE 87 N -0.08 1.08 -0.18 1.77 1.08 -1.84 0.13 117.51 119.47 2pfu h ILE 87 Ca 0.01 -0.23 0.05 0.00 -0.39 0.00 0.00 64.86 64.30 2pfu h ILE 87 Cb 0.11 1.23 -0.05 0.00 -3.07 0.00 0.00 36.82 35.04 2pfu h ILE 87 CO -0.00 0.06 -0.15 0.71 -0.69 0.00 0.00 178.15 178.08 2pfu h THR 88 N -0.09 0.59 -0.04 -0.27 1.35 -1.81 0.24 112.91 112.88 2pfu h THR 88 Ca 0.00 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.86 2pfu h THR 88 Cb 0.10 0.59 -0.00 0.00 -1.73 0.00 0.00 68.15 67.11 2pfu h THR 88 CO -0.00 0.00 0.02 0.00 -0.25 0.00 0.00 175.52 175.29 2pfu h ALA 89 N 0.95 0.05 -0.74 6.62 0.00 -1.10 -1.99 119.26 123.05 2pfu h ALA 89 Ca 0.11 -0.08 0.08 0.00 0.00 0.00 0.00 54.91 55.02 2pfu h ALA 89 Cb 0.32 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.03 2pfu h ALA 89 CO -0.27 -0.37 0.41 -0.07 0.00 0.00 0.00 179.25 178.96 2pfu h LEU 90 N -0.08 0.59 -1.53 0.00 3.38 -0.43 0.57 115.31 117.81 2pfu h LEU 90 Ca 0.01 0.04 -0.05 0.00 0.09 0.00 0.00 57.88 57.98 2pfu h LEU 90 Cb 0.16 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 2pfu h LEU 90 CO -0.00 0.36 -0.24 0.78 0.09 0.00 0.00 178.44 179.43 2pfu h ASN 91 N 0.72 0.00 1.70 -0.43 4.21 -0.36 0.24 115.58 121.66 2pfu h ASN 91 Ca 0.35 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 57.82 2pfu h ASN 91 Cb 0.29 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.48 2pfu h ASN 91 CO -0.22 0.24 -0.30 0.00 -1.29 0.00 0.00 177.43 175.85 2pfu h ALA 92 N 1.76 0.84 0.00 -0.83 0.00 -0.28 0.29 119.26 121.04 2pfu h ALA 92 Ca -0.00 -0.19 -0.17 0.00 0.00 0.00 0.00 54.91 54.55 2pfu h ALA 92 Cb 0.42 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 2pfu h ALA 92 CO 0.03 0.25 -1.03 -0.07 0.00 0.00 0.00 179.25 178.43 2pfu h LEU 93 N 0.00 0.00 -2.20 0.00 3.38 -0.19 -3.37 115.31 112.93 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 1.16 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.91 2pfu h LEU 93 CO 0.02 1.29 0.00 1.07 0.09 0.00 0.00 178.44 180.92 2pfu n THR 94 N -4.49 1.21 -1.88 0.22 5.66 0.77 -4.88 114.28 110.89 2pfu n THR 94 Ca -0.25 -0.77 -0.18 0.00 -3.05 0.00 0.00 64.05 59.80 2pfu n THR 94 Cb 0.57 -0.03 -0.05 0.00 -1.55 0.00 0.00 70.33 69.27 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 0.64 -1.59 -0.85 1.09 1.02 -0.41 -0.11 120.64 120.43 2pfu n GLU 95 Ca 0.17 0.97 0.00 0.00 -0.02 0.00 0.00 57.16 58.27 2pfu n GLU 95 Cb 0.63 -5.42 0.00 0.00 -0.02 0.00 0.00 31.44 26.63 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 -0.58 0.52 3.46 0.62 0.00 0.90 -4.94 105.19 105.18 2pfu n GLY 96 Ca -0.19 -0.49 -0.43 0.00 0.00 0.00 0.00 46.02 44.90 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 -0.96 3.17 0.15 1.61 1.02 0.85 -4.87 119.74 120.70 2pfu s LYS 97 Ca 0.00 -0.75 0.23 0.00 0.02 0.00 0.00 55.97 55.48 2pfu s LYS 97 Cb 0.00 -4.10 0.10 0.00 -0.52 0.00 0.00 37.83 33.31 2pfu s LYS 97 CO 0.00 -1.34 1.11 0.36 -0.92 0.00 0.00 175.35 174.56 2pfu n LYS 98 N 6.60 0.46 -0.15 1.68 2.85 -1.26 -4.03 118.16 124.31 2pfu n LYS 98 Ca -0.04 0.08 0.27 0.00 -1.05 0.00 0.00 58.31 57.57 2pfu n LYS 98 Cb 0.46 -1.74 0.71 0.00 -0.65 0.00 0.00 35.03 33.81 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 0.01 -4.01 -5.58 5.19 -1.94 -3.40 116.42 106.69 2pfu h ASP 99 Ca 0.00 0.00 -0.53 0.00 -0.62 0.00 0.00 57.03 55.88 2pfu h ASP 99 Cb 0.88 -0.00 0.10 0.00 0.18 0.00 0.00 39.33 40.49 2pfu h ASP 99 CO 0.00 0.00 0.56 -0.89 -3.12 0.00 0.00 179.24 175.79 2pfu s THR 100 N -4.99 2.58 0.01 0.35 2.01 -1.26 -4.77 115.64 109.57 2pfu s THR 100 Ca -0.05 0.45 -0.30 0.00 0.31 0.00 0.00 61.69 62.10 2pfu s THR 100 Cb 0.21 -3.24 -0.05 0.00 0.01 0.00 0.00 72.50 69.43 2pfu s THR 100 CO 0.77 0.01 1.32 -0.89 -0.69 0.00 0.00 174.62 175.14 2pfu s THR 101 N -1.39 3.84 -0.15 -0.82 2.01 -1.26 -4.75 115.64 113.12 2pfu s THR 101 Ca 0.66 1.24 -0.00 0.00 0.31 0.00 0.00 61.69 63.90 2pfu s THR 101 Cb -0.35 -3.80 0.03 0.00 0.01 0.00 0.00 72.50 68.39 2pfu s THR 101 CO 0.43 0.02 -0.08 -0.63 -0.69 0.00 0.00 174.62 173.67 2pfu s ILE 102 N 2.03 1.21 -0.14 1.82 1.01 -0.98 -3.76 121.20 122.39 2pfu s ILE 102 Ca 0.61 -0.55 -0.28 0.00 0.00 0.00 0.00 60.65 60.44 2pfu s ILE 102 Cb -0.30 -1.27 -0.01 0.00 0.01 0.00 0.00 42.46 40.88 2pfu s ILE 102 CO 0.26 0.27 0.94 -0.36 0.00 0.00 0.00 174.94 176.05 2pfu s PHE 103 N 1.61 3.47 -0.56 3.97 0.40 -0.93 -0.09 117.98 125.85 2pfu s PHE 103 Ca 0.03 1.45 -0.20 0.00 -0.60 0.00 0.00 56.93 57.61 2pfu s PHE 103 Cb -0.14 -3.12 0.08 0.00 0.51 0.00 0.00 43.02 40.35 2pfu s PHE 103 CO -0.08 -0.24 0.71 0.12 0.70 0.00 0.00 175.22 176.42 2pfu s PHE 104 N 2.13 2.98 -0.22 0.36 5.36 -0.37 -1.60 117.98 126.62 2pfu s PHE 104 Ca 0.44 -0.70 -0.03 0.00 -0.96 0.00 0.00 56.93 55.68 2pfu s PHE 104 Cb -0.17 -3.84 -0.00 0.00 -0.34 0.00 0.00 43.02 38.66 2pfu s PHE 104 CO 0.15 -1.22 -0.06 0.50 -1.46 0.00 0.00 175.22 173.13 2pfu s ARG 105 N 2.86 3.31 0.16 10.12 3.52 -0.69 -4.09 118.95 134.14 2pfu s ARG 105 Ca 0.15 -0.66 0.06 0.00 -0.13 0.00 0.00 55.73 55.15 2pfu s ARG 105 Cb -0.21 -2.98 -0.04 0.00 -1.56 0.00 0.00 34.95 30.16 2pfu s ARG 105 CO 0.10 -0.21 -0.13 0.00 -0.81 0.00 0.00 175.30 174.24 2pfu s ALA 106 N 1.46 1.70 0.90 6.12 0.00 -1.26 -1.36 121.76 129.31 2pfu s ALA 106 Ca 0.05 -1.49 -0.14 0.00 0.00 0.00 0.00 51.96 50.39 2pfu s ALA 106 Cb -0.14 -0.06 0.02 0.00 0.00 0.00 0.00 23.12 22.94 2pfu s ALA 106 CO -0.04 0.05 0.42 -3.47 0.00 0.00 0.00 175.76 172.72 2pfu n ASP 107 N 0.01 -1.92 0.00 0.00 2.03 -0.78 -4.84 116.55 111.05 2pfu n ASP 107 Ca -0.11 0.39 0.09 0.00 0.52 0.00 0.00 54.79 55.67 2pfu n ASP 107 Cb 0.59 -1.20 0.41 0.00 -0.72 0.00 0.00 41.12 40.19 2pfu n ASP 107 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 2pfu n LYS 108 N -1.40 0.08 -0.96 -0.67 5.02 -1.26 -2.91 118.16 116.06 2pfu n LYS 108 Ca 0.07 0.17 -0.20 0.00 -2.02 0.00 0.00 58.31 56.33 2pfu n LYS 108 Cb 0.53 -1.50 0.11 0.00 -0.02 0.00 0.00 35.03 34.15 2pfu n LYS 108 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2pfu n THR 109 N -1.43 2.79 -1.56 -0.18 -2.24 -1.26 -4.99 114.28 105.40 2pfu n THR 109 Ca 0.06 -1.65 -0.42 0.00 -2.27 0.00 0.00 64.05 59.76 2pfu n THR 109 Cb 0.19 -0.78 0.00 0.00 -2.10 0.00 0.00 70.33 67.64 2pfu n THR 109 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02 2pfu n VAL 110 N -0.61 2.20 -4.26 2.28 0.31 -1.15 -5.00 118.33 112.11 2pfu n VAL 110 Ca 0.45 -0.50 -0.25 0.00 -0.01 0.00 0.00 64.34 64.03 2pfu n VAL 110 Cb 1.17 -0.94 -0.08 0.00 -0.91 0.00 0.00 33.84 33.08 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 -0.77 4.30 0.14 4.52 2.15 -1.26 -5.02 116.67 120.73 2pfu s ASP 111 Ca 0.63 -1.01 -0.11 0.00 0.43 0.00 0.00 52.55 52.50 2pfu s ASP 111 Cb -0.60 -0.54 -0.06 0.00 -0.30 0.00 0.00 42.92 41.42 2pfu s ASP 111 CO 0.57 -0.34 1.43 0.22 -0.17 0.00 0.00 175.17 176.88 2pfu h TYR 112 N 1.66 1.07 0.00 -5.34 3.20 -1.99 -1.45 116.97 114.13 2pfu h TYR 112 Ca -0.43 -0.37 -0.12 0.00 3.14 0.00 0.00 58.73 60.95 2pfu h TYR 112 Cb 1.25 -0.21 -0.02 0.00 1.54 0.00 0.00 36.73 39.30 2pfu h TYR 112 CO 0.67 1.19 -0.56 0.93 -1.64 0.00 0.00 178.16 178.75 2pfu h GLU 113 N 0.67 0.00 0.04 1.82 4.39 -1.98 -2.04 114.58 117.48 2pfu h GLU 113 Ca 0.02 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.72 2pfu h GLU 113 Cb 1.12 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.77 2pfu h GLU 113 CO 0.12 0.56 -0.02 1.15 -1.16 0.00 0.00 179.01 179.66 2pfu h THR 114 N 0.00 1.34 -0.12 1.13 2.02 -1.95 -1.79 112.91 113.54 2pfu h THR 114 Ca -0.01 -1.63 -0.03 0.00 0.77 0.00 0.00 66.41 65.50 2pfu h THR 114 Cb 1.06 2.37 -0.01 0.00 -1.74 0.00 0.00 68.15 69.83 2pfu h THR 114 CO 0.07 0.39 -0.08 0.17 0.37 0.00 0.00 175.52 176.44 2pfu h LEU 115 N -0.82 0.17 -0.26 2.58 8.10 -1.32 0.99 115.31 124.74 2pfu h LEU 115 Ca -0.01 -0.03 -0.19 0.00 0.11 0.00 0.00 57.88 57.77 2pfu h LEU 115 Cb 0.68 -0.04 -0.02 0.00 -0.44 0.00 0.00 40.66 40.83 2pfu h LEU 115 CO 0.01 0.28 -0.88 -0.03 -4.11 0.00 0.00 178.44 173.71 2pfu h MET 116 N 0.18 0.03 0.06 0.17 4.05 -1.43 -2.71 114.93 115.28 2pfu h MET 116 Ca 0.04 -0.04 -0.11 0.00 -0.28 0.00 0.00 59.70 59.31 2pfu h MET 116 Cb 0.27 0.01 0.01 0.00 -0.80 0.00 0.00 31.60 31.09 2pfu h MET 116 CO 0.01 0.89 -0.47 0.87 0.23 0.00 0.00 176.91 178.44 2pfu h LYS 117 N 0.02 0.22 -0.95 0.39 1.57 -0.62 -2.68 116.57 114.52 2pfu h LYS 117 Ca -0.02 -0.31 -0.01 0.00 -1.87 0.00 0.00 60.65 58.44 2pfu h LYS 117 Cb 1.54 0.11 -0.05 0.00 0.08 0.00 0.00 32.23 33.92 2pfu h LYS 117 CO 0.12 1.09 0.56 -0.39 -0.57 0.00 0.00 179.45 180.26 2pfu h VAL 118 N -0.50 1.26 0.24 0.50 -1.51 -0.93 0.27 116.25 115.59 2pfu h VAL 118 Ca -0.08 -0.58 -0.01 0.00 -1.23 0.00 0.00 66.70 64.80 2pfu h VAL 118 Cb 1.31 -0.07 0.00 0.00 -2.13 0.00 0.00 31.29 30.40 2pfu h VAL 118 CO 0.09 0.28 -0.12 0.24 -1.23 0.00 0.00 177.57 176.83 2pfu h MET 119 N 1.31 -0.31 -0.08 5.19 2.86 -1.58 -0.55 114.93 121.76 2pfu h MET 119 Ca 0.34 0.02 0.01 0.00 -2.06 0.00 0.00 59.70 58.01 2pfu h MET 119 Cb -0.04 0.07 -0.00 0.00 0.06 0.00 0.00 31.60 31.68 2pfu h MET 119 CO -0.06 0.01 0.06 -0.44 1.06 0.00 0.00 176.91 177.53 2pfu h ASP 120 N -0.66 0.08 0.15 1.22 5.19 -1.36 0.26 116.42 121.30 2pfu h ASP 120 Ca -0.03 -0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 56.37 2pfu h ASP 120 Cb 0.46 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 39.96 2pfu h ASP 120 CO 0.05 0.06 -0.07 0.74 -3.12 0.00 0.00 179.24 176.90 2pfu h THR 121 N 0.09 0.90 0.00 0.35 2.02 -0.81 -2.70 112.91 112.76 2pfu h THR 121 Ca 0.03 -1.16 -0.05 0.00 0.77 0.00 0.00 66.41 66.00 2pfu h THR 121 Cb 0.02 1.51 -0.01 0.00 -1.74 0.00 0.00 68.15 67.93 2pfu h THR 121 CO -0.01 0.23 -0.24 0.17 0.37 0.00 0.00 175.52 176.04 2pfu h LEU 122 N -0.84 0.00 -0.06 2.58 8.10 -0.86 -2.63 115.31 121.60 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 0.24 -0.00 0.45 -4.11 0.00 0.00 178.44 175.06 2pfu h HIS 123 N 0.00 0.11 0.00 0.17 3.86 -0.52 -2.46 115.15 116.31 2pfu h HIS 123 Ca -0.00 -0.02 -0.02 0.00 -1.16 0.00 0.00 60.37 59.17 2pfu h HIS 123 Cb 0.49 -0.03 -0.00 0.00 1.06 0.00 0.00 27.41 28.93 2pfu h HIS 123 CO 0.00 0.38 -0.11 1.96 0.86 0.00 0.00 177.93 181.02 2pfu h GLN 124 N -0.20 0.00 -0.64 2.45 1.08 -1.31 -1.57 115.11 114.92 2pfu h GLN 124 Ca 0.02 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.22 2pfu h GLN 124 Cb 0.34 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.77 2pfu h GLN 124 CO 0.00 0.11 0.00 0.00 -0.95 0.00 0.00 178.83 177.99 2pfu n ALA 125 N -2.23 3.17 0.00 3.87 0.00 -1.01 -5.02 120.51 119.29 2pfu n ALA 125 Ca -0.01 -1.37 0.00 0.00 0.00 0.00 0.00 53.44 52.06 2pfu n ALA 125 Cb 0.26 -1.05 0.00 0.00 0.00 0.00 0.00 19.45 18.66 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 0.87 1.55 2.95 0.00 0.00 -0.59 -4.94 105.19 105.03 2pfu n GLY 126 Ca 0.22 -0.42 -0.01 0.00 0.00 0.00 0.00 46.02 45.81 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 0.00 -2.21 0.03 1.61 4.01 -1.25 -4.29 117.16 115.06 2pfu n TYR 127 Ca 0.00 0.97 0.05 0.00 -0.16 0.00 0.00 57.90 58.76 2pfu n TYR 127 Cb 0.00 -2.65 0.10 0.00 -0.31 0.00 0.00 39.34 36.48 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 0.91 2.45 -3.26 7.72 7.99 -1.26 -4.75 117.00 126.80 2pfu n LEU 128 Ca 0.00 -1.66 -0.24 0.00 -0.01 0.00 0.00 56.01 54.09 2pfu n LEU 128 Cb 0.25 -0.13 -0.08 0.00 -0.11 0.00 0.00 43.42 43.35 2pfu n LEU 128 CO 0.26 0.58 -0.28 0.29 -1.51 0.00 0.00 177.39 176.72 2pfu n LYS 129 N 0.41 0.47 -4.00 3.23 4.01 -1.26 -5.10 118.16 115.93 2pfu n LYS 129 Ca 0.08 -3.12 -0.34 0.00 -0.51 0.00 0.00 58.31 54.42 2pfu n LYS 129 Cb 0.34 -1.43 -0.15 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 2.97 0.47 -0.18 1.09 -1.26 -2.31 121.20 121.47 2pfu s ILE 130 Ca 0.34 -0.63 -0.22 0.00 -1.10 0.00 0.00 60.65 59.04 2pfu s ILE 130 Cb 0.11 -2.33 -0.08 0.00 -1.06 0.00 0.00 42.46 39.11 2pfu s ILE 130 CO -0.15 0.46 1.11 -0.83 -0.10 0.00 0.00 174.94 175.42 2pfu s GLY 131 N 1.39 2.69 -0.70 6.18 0.00 0.87 -4.88 107.32 112.87 2pfu s GLY 131 Ca 0.05 0.80 -0.09 0.00 0.00 0.00 0.00 44.72 45.47 2pfu s GLY 131 CO -0.06 1.20 0.59 1.08 0.00 0.00 0.00 173.10 175.90 2pfu s LEU 132 N -3.20 6.04 0.40 0.66 1.43 -1.26 -1.24 118.68 121.52 2pfu s LEU 132 Ca 0.65 -2.64 -0.27 0.00 -1.03 0.00 0.00 54.13 50.84 2pfu s LEU 132 Cb -0.24 -2.05 -0.10 0.00 0.03 0.00 0.00 46.19 43.83 2pfu s LEU 132 CO 0.28 -0.52 1.42 0.55 0.23 0.00 0.00 176.35 178.31 2pfu n VAL 133 N 3.93 2.34 0.00 -1.59 3.14 -1.26 -4.64 118.33 120.25 2pfu n VAL 133 Ca 0.08 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.96 2pfu n VAL 133 Cb 0.42 -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 3.46 3.15 7.55 0.00 -1.26 -4.63 105.19 114.04 2pfu n GLY 134 Ca 0.04 0.06 0.06 0.00 0.00 0.00 0.00 46.02 46.18 2pfu n GLY 134 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2pfu s GLU 135 N 0.00 0.07 0.15 1.61 -1.05 -1.26 -5.18 118.70 113.04 2pfu s GLU 135 Ca 0.00 0.10 0.03 0.00 -0.15 0.00 0.00 54.97 54.95 2pfu s GLU 135 Cb 0.00 0.05 0.03 0.00 -0.44 0.00 0.00 34.13 33.77 2pfu s GLU 135 CO 0.00 -0.10 0.21 -0.85 0.95 0.00 0.00 175.26 175.47 2pfu n GLU 136 N 5.31 0.91 -4.03 -4.83 0.28 -1.26 -5.14 120.64 111.88 2pfu n GLU 136 Ca -0.01 -0.83 -0.23 0.00 -0.16 0.00 0.00 57.16 55.92 2pfu n GLU 136 Cb 0.56 -0.06 -0.06 0.00 1.43 0.00 0.00 31.44 33.31 2pfu n GLU 136 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 177.13 176.89 2pfu s THR 137 N 0.01 2.94 0.29 3.84 -1.32 -1.26 -5.15 115.64 114.99 2pfu s THR 137 Ca 0.16 -1.64 -0.10 0.00 -1.21 0.00 0.00 61.69 58.91 2pfu s THR 137 Cb -0.01 -3.00 0.00 0.00 -1.51 0.00 0.00 72.50 67.98 2pfu s THR 137 CO 0.10 -0.14 0.50 0.00 -2.21 0.00 0.00 174.62 172.87 2pfu s ALA 138 N -2.44 0.07 0.20 11.08 0.00 -1.26 -5.14 121.76 124.27 2pfu s ALA 138 Ca 0.39 -1.09 0.00 0.00 0.00 0.00 0.00 51.96 51.26 2pfu s ALA 138 Cb -0.02 1.07 0.00 0.00 0.00 0.00 0.00 23.12 24.17 2pfu s ALA 138 CO 0.23 -0.84 0.00 1.17 0.00 0.00 0.00 175.76 176.32 2pfu n LYS 139 N -0.45 -1.77 -3.36 0.00 4.81 -1.26 -5.01 118.16 111.12 2pfu n LYS 139 Ca -0.01 1.16 -0.11 0.00 -0.87 0.00 0.00 58.31 58.48 2pfu n LYS 139 Cb 0.62 -2.16 -0.03 0.00 0.02 0.00 0.00 35.03 33.48 2pfu n LYS 139 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2pfu n ALA 140 N -1.39 -0.05 0.12 3.14 0.00 -1.26 -5.19 120.51 115.88 2pfu n ALA 140 Ca 0.01 -1.22 0.01 0.00 0.00 0.00 0.00 53.44 52.25 2pfu n ALA 140 Cb 0.40 0.98 0.01 0.00 0.00 0.00 0.00 19.45 20.84 2pfu n ALA 140 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13