#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 -0.77 0.16 3.17 1.47 -1.26 -5.18 116.67 114.26 2pfu s ASP 44 Ca 0.00 1.22 -0.04 0.00 1.18 0.00 0.00 52.55 54.91 2pfu s ASP 44 Cb 0.00 1.32 -0.03 0.00 -0.34 0.00 0.00 42.92 43.87 2pfu s ASP 44 CO 0.00 -0.19 0.16 0.68 0.68 0.00 0.00 175.17 176.50 2pfu s VAL 45 N 1.53 0.07 -0.39 2.11 -7.23 -1.26 -5.10 120.40 110.12 2pfu s VAL 45 Ca -0.10 -1.74 0.09 0.00 -1.81 0.00 0.00 61.98 58.43 2pfu s VAL 45 Cb -0.04 -2.06 0.28 0.00 0.56 0.00 0.00 36.38 35.12 2pfu s VAL 45 CO -0.18 -0.32 0.59 0.29 -0.31 0.00 0.00 175.10 175.17 2pfu n LYS 46 N -0.17 0.86 -4.69 4.82 5.02 -1.26 -5.11 118.16 117.63 2pfu n LYS 46 Ca -0.05 -3.32 -0.31 0.00 -2.02 0.00 0.00 58.31 52.61 2pfu n LYS 46 Cb 0.64 -1.40 -0.09 0.00 -0.02 0.00 0.00 35.03 34.16 2pfu n LYS 46 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2pfu s VAL 47 N -1.62 1.50 -0.30 -0.18 -7.23 -1.26 -5.15 120.40 106.16 2pfu s VAL 47 Ca 0.37 -1.99 -0.10 0.00 -1.81 0.00 0.00 61.98 58.45 2pfu s VAL 47 Cb 0.22 -2.49 0.14 0.00 0.56 0.00 0.00 36.38 34.82 2pfu s VAL 47 CO -0.10 0.00 0.69 0.21 -0.31 0.00 0.00 175.10 175.59 2pfu s ASN 48 N -3.82 -1.10 0.10 4.85 2.47 -1.26 -5.17 114.94 111.02 2pfu s ASN 48 Ca 0.18 1.37 -0.13 0.00 0.42 0.00 0.00 52.86 54.70 2pfu s ASN 48 Cb 0.05 2.19 0.02 0.00 -1.45 0.00 0.00 41.25 42.06 2pfu s ASN 48 CO 0.09 -0.21 0.31 -1.48 -3.72 0.00 0.00 177.10 172.09 2pfu s LEU 49 N 2.84 0.85 1.04 3.21 2.34 -1.26 -5.17 118.68 122.53 2pfu s LEU 49 Ca -0.02 -0.45 -0.13 0.00 0.06 0.00 0.00 54.13 53.59 2pfu s LEU 49 Cb -0.12 1.48 0.21 0.00 -0.56 0.00 0.00 46.19 47.20 2pfu s LEU 49 CO -0.19 -0.79 1.10 -2.16 -1.06 0.00 0.00 176.35 173.25 2pfu s PRO 50 N -3.75 0.11 -0.32 1.48 0.04 -1.26 -5.07 135.00 126.24 2pfu s PRO 50 Ca 0.03 0.41 -0.08 0.00 0.04 0.00 0.00 61.00 61.40 2pfu s PRO 50 Cb 0.03 -1.71 0.19 0.00 0.04 0.00 0.00 34.50 33.05 2pfu s PRO 50 CO -0.11 -2.92 0.98 0.00 0.04 0.00 0.00 177.00 174.99 2pfu s ALA 51 N -2.98 -3.96 -0.33 8.56 0.00 -1.26 -5.12 121.76 116.68 2pfu s ALA 51 Ca 0.66 1.21 -0.08 0.00 0.00 0.00 0.00 51.96 53.75 2pfu s ALA 51 Cb -0.17 -2.88 0.19 0.00 0.00 0.00 0.00 23.12 20.25 2pfu s ALA 51 CO 0.57 -2.25 1.01 0.45 0.00 0.00 0.00 175.76 175.54 2pfu s SER 52 N 2.46 -0.43 -0.16 0.00 0.15 -1.26 -5.17 113.70 109.28 2pfu s SER 52 Ca 0.20 -0.20 -0.34 0.00 0.70 0.00 0.00 55.95 56.32 2pfu s SER 52 Cb -0.01 0.62 0.13 0.00 -1.71 0.00 0.00 66.02 65.06 2pfu s SER 52 CO -0.19 -0.05 1.15 0.28 1.20 0.00 0.00 173.24 175.64 2pfu s THR 53 N 2.04 0.00 0.16 6.45 -1.32 -1.26 -5.15 115.64 116.56 2pfu s THR 53 Ca 0.16 0.00 -0.28 0.00 -1.21 0.00 0.00 61.69 60.36 2pfu s THR 53 Cb 0.02 -1.00 -0.07 0.00 -1.51 0.00 0.00 72.50 69.94 2pfu s THR 53 CO -0.15 0.00 0.87 -0.55 -2.21 0.00 0.00 174.62 172.58 2pfu s SER 54 N -2.16 7.47 -0.47 8.08 0.15 -1.26 -5.01 113.70 120.51 2pfu s SER 54 Ca 0.08 1.74 0.06 0.00 0.70 0.00 0.00 55.95 58.54 2pfu s SER 54 Cb -0.01 -2.55 0.23 0.00 -1.71 0.00 0.00 66.02 61.98 2pfu s SER 54 CO -0.05 0.10 0.72 0.35 1.20 0.00 0.00 173.24 175.56 2pfu n THR 55 N 2.02 -0.27 -0.77 6.45 -2.24 -1.26 -5.15 114.28 113.05 2pfu n THR 55 Ca -0.02 -2.14 -0.15 0.00 -2.27 0.00 0.00 64.05 59.47 2pfu n THR 55 Cb 0.48 0.32 0.13 0.00 -2.10 0.00 0.00 70.33 69.17 2pfu n THR 55 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 2pfu n PRO 56 N 1.98 -2.11 -4.02 -0.78 -0.04 -1.26 -5.10 135.00 123.67 2pfu n PRO 56 Ca 0.16 -0.89 -0.08 0.00 -0.04 0.00 0.00 63.50 62.65 2pfu n PRO 56 Cb 0.58 -0.83 -0.09 0.00 -0.04 0.00 0.00 33.50 33.12 2pfu n PRO 56 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 2pfu s GLN 57 N -4.26 0.72 0.84 0.54 -0.21 -1.26 -5.16 119.66 110.87 2pfu s GLN 57 Ca 0.36 -1.16 -0.11 0.00 0.02 0.00 0.00 55.36 54.48 2pfu s GLN 57 Cb -0.04 0.26 0.09 0.00 1.00 0.00 0.00 33.01 34.33 2pfu s GLN 57 CO 0.28 -0.18 1.09 -1.25 -2.12 0.00 0.00 175.29 173.11 2pfu s PRO 58 N -3.91 1.73 -0.45 2.91 0.04 -1.26 -5.04 135.00 129.02 2pfu s PRO 58 Ca 0.08 0.99 0.07 0.00 0.04 0.00 0.00 61.00 62.18 2pfu s PRO 58 Cb 0.07 -1.85 0.23 0.00 0.04 0.00 0.00 34.50 32.99 2pfu s PRO 58 CO -0.09 -1.96 0.70 0.54 0.04 0.00 0.00 177.00 176.22 2pfu n ARG 59 N -3.72 0.69 -1.06 4.56 1.74 -1.26 -5.15 116.66 112.47 2pfu n ARG 59 Ca 0.08 -2.43 -0.30 0.00 -0.77 0.00 0.00 57.85 54.42 2pfu n ARG 59 Cb 0.54 -1.38 0.25 0.00 -1.02 0.00 0.00 32.46 30.85 2pfu n ARG 59 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 2pfu s PRO 60 N -0.06 -1.53 -0.16 5.56 0.04 -1.26 -5.04 135.00 132.55 2pfu s PRO 60 Ca 0.33 -0.17 -0.08 0.00 0.04 0.00 0.00 61.00 61.12 2pfu s PRO 60 Cb 0.17 -1.57 -0.04 0.00 0.04 0.00 0.00 34.50 33.10 2pfu s PRO 60 CO -0.18 -3.90 0.11 -1.21 0.04 0.00 0.00 177.00 171.87 2pfu s GLU 61 N -5.49 3.80 0.07 4.56 2.02 -1.26 -5.09 118.70 117.30 2pfu s GLU 61 Ca 0.72 -0.22 -0.09 0.00 0.02 0.00 0.00 54.97 55.40 2pfu s GLU 61 Cb -0.08 -3.26 -0.00 0.00 0.10 0.00 0.00 34.13 30.89 2pfu s GLU 61 CO 0.56 0.49 0.18 -1.59 0.02 0.00 0.00 175.26 174.93 2pfu s LYS 62 N -0.22 0.77 0.48 1.61 -2.85 -1.26 -5.16 119.74 113.11 2pfu s LYS 62 Ca 0.10 -0.82 -0.22 0.00 -1.00 0.00 0.00 55.97 54.03 2pfu s LYS 62 Cb -0.12 0.31 -0.07 0.00 -2.06 0.00 0.00 37.83 35.90 2pfu s LYS 62 CO 0.01 -0.23 1.16 -1.25 0.10 0.00 0.00 175.35 175.13 2pfu s PRO 63 N -3.28 3.66 -0.27 1.78 0.04 -1.26 -5.02 135.00 130.65 2pfu s PRO 63 Ca 0.00 1.73 -0.10 0.00 0.04 0.00 0.00 61.00 62.68 2pfu s PRO 63 Cb 0.02 -2.31 -0.05 0.00 0.04 0.00 0.00 34.50 32.21 2pfu s PRO 63 CO -0.08 -0.62 0.16 0.08 0.04 0.00 0.00 177.00 176.58 2pfu s VAL 64 N -1.60 5.09 -0.13 -0.36 1.01 -1.26 -5.07 120.40 118.08 2pfu s VAL 64 Ca 0.66 0.10 0.02 0.00 0.00 0.00 0.00 61.98 62.75 2pfu s VAL 64 Cb -0.27 -3.42 0.02 0.00 0.00 0.00 0.00 36.38 32.70 2pfu s VAL 64 CO 0.33 0.27 -0.17 -0.47 0.00 0.00 0.00 175.10 175.06 2pfu s TYR 65 N 1.70 2.28 -0.15 5.22 6.14 -1.26 -2.33 117.35 128.95 2pfu s TYR 65 Ca 0.07 -1.17 -0.17 0.00 0.64 0.00 0.00 57.07 56.44 2pfu s TYR 65 Cb -0.16 -1.61 -0.04 0.00 0.42 0.00 0.00 41.96 40.57 2pfu s TYR 65 CO 0.09 -0.58 0.44 -0.51 0.64 0.00 0.00 175.55 175.63 2pfu s LEU 66 N 1.07 4.23 -0.12 6.97 1.43 0.59 -4.72 118.68 128.12 2pfu s LEU 66 Ca -0.03 0.69 -0.00 0.00 -1.03 0.00 0.00 54.13 53.76 2pfu s LEU 66 Cb -0.14 -2.62 0.02 0.00 0.03 0.00 0.00 46.19 43.48 2pfu s LEU 66 CO -0.05 -0.03 -0.10 -0.44 0.23 0.00 0.00 176.35 175.96 2pfu s SER 67 N 0.78 2.32 -0.05 2.29 0.01 -1.26 -1.29 113.70 116.50 2pfu s SER 67 Ca 0.23 -0.36 0.06 0.00 1.31 0.00 0.00 55.95 57.20 2pfu s SER 67 Cb -0.15 -0.94 -0.02 0.00 0.21 0.00 0.00 66.02 65.13 2pfu s SER 67 CO 0.09 -0.10 -0.24 -0.69 0.41 0.00 0.00 173.24 172.71 2pfu s VAL 68 N 1.61 2.15 0.41 3.43 1.01 -1.00 -1.11 120.40 126.91 2pfu s VAL 68 Ca 0.04 -1.05 0.04 0.00 0.00 0.00 0.00 61.98 61.01 2pfu s VAL 68 Cb -0.13 -1.77 -0.03 0.00 0.00 0.00 0.00 36.38 34.46 2pfu s VAL 68 CO -0.09 0.57 0.12 -0.54 0.00 0.00 0.00 175.10 175.17 2pfu s LYS 69 N -0.35 1.94 1.33 2.72 1.02 -0.15 -1.52 119.74 124.72 2pfu s LYS 69 Ca 0.02 -2.18 0.00 0.00 0.02 0.00 0.00 55.97 53.83 2pfu s LYS 69 Cb -0.12 -0.69 0.00 0.00 -0.52 0.00 0.00 37.83 36.50 2pfu s LYS 69 CO 0.02 -0.46 0.00 0.00 -0.92 0.00 0.00 175.35 173.99 2pfu n ALA 70 N -0.93 0.00 -0.32 5.17 0.00 -1.26 -1.47 120.51 121.71 2pfu n ALA 70 Ca -0.07 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.49 2pfu n ALA 70 Cb 0.65 0.00 0.30 0.00 0.00 0.00 0.00 19.45 20.40 2pfu n ALA 70 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 2pfu h ASP 71 N 0.00 0.57 0.00 0.00 1.82 -1.99 -3.41 116.42 113.40 2pfu h ASP 71 Ca 0.00 0.12 0.00 0.00 -0.39 0.00 0.00 57.03 56.76 2pfu h ASP 71 Cb 0.00 0.03 0.00 0.00 0.68 0.00 0.00 39.33 40.04 2pfu h ASP 71 CO 0.00 0.16 0.00 -0.46 -1.61 0.00 0.00 179.24 177.33 2pfu n ASN 72 N -4.89 0.00 -3.68 2.28 0.23 -1.18 -4.80 115.26 103.22 2pfu n ASN 72 Ca 0.22 0.00 -0.14 0.00 -0.53 0.00 0.00 54.58 54.12 2pfu n ASN 72 Cb 0.58 0.00 -0.14 0.00 -2.08 0.00 0.00 39.78 38.14 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.94 -0.93 0.00 0.00 177.26 175.39 2pfu s SER 73 N 0.00 0.36 0.08 0.53 1.04 -0.54 -4.72 113.70 110.45 2pfu s SER 73 Ca 0.00 0.48 -0.22 0.00 0.48 0.00 0.00 55.95 56.69 2pfu s SER 73 Cb 0.00 0.48 -0.07 0.00 0.10 0.00 0.00 66.02 66.54 2pfu s SER 73 CO 0.00 -0.22 0.65 -0.04 0.98 0.00 0.00 173.24 174.61 2pfu s MET 74 N 2.12 4.36 -0.33 4.02 -1.94 -1.24 -0.98 119.30 125.31 2pfu s MET 74 Ca -0.00 0.89 0.00 0.00 -1.71 0.00 0.00 55.69 54.87 2pfu s MET 74 Cb -0.12 -3.28 0.14 0.00 2.01 0.00 0.00 34.83 33.58 2pfu s MET 74 CO -0.07 0.53 0.27 0.12 -0.01 0.00 0.00 175.02 175.86 2pfu s PHE 75 N -0.83 -0.01 0.60 -0.03 2.19 -0.27 -2.43 117.98 117.20 2pfu s PHE 75 Ca 0.32 -0.82 -0.11 0.00 0.33 0.00 0.00 56.93 56.65 2pfu s PHE 75 Cb -0.20 -0.62 -0.04 0.00 -1.31 0.00 0.00 43.02 40.84 2pfu s PHE 75 CO 0.21 -0.90 1.01 0.42 1.83 0.00 0.00 175.22 177.79 2pfu s ILE 76 N 1.75 4.71 -0.67 3.12 -1.09 -0.79 -4.38 121.20 123.86 2pfu s ILE 76 Ca 0.13 0.85 -0.28 0.00 -2.23 0.00 0.00 60.65 59.12 2pfu s ILE 76 Cb -0.17 -3.86 -0.13 0.00 -1.58 0.00 0.00 42.46 36.73 2pfu s ILE 76 CO -0.17 -1.09 2.51 0.61 -1.23 0.00 0.00 174.94 175.56 2pfu n GLY 77 N -2.62 -0.04 2.44 6.18 0.00 -1.26 -0.14 105.19 109.75 2pfu n GLY 77 Ca 0.06 0.86 -0.17 0.00 0.00 0.00 0.00 46.02 46.77 2pfu n GLY 77 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2pfu n ASN 78 N 13.54 -4.99 -3.11 1.61 4.13 -1.26 -4.92 115.26 120.26 2pfu n ASN 78 Ca 0.48 0.31 -0.19 0.00 1.68 0.00 0.00 54.58 56.86 2pfu n ASN 78 Cb 0.34 -3.99 -0.05 0.00 -1.54 0.00 0.00 39.78 34.54 2pfu n ASN 78 CO 0.00 0.00 0.00 0.47 0.28 0.00 0.00 177.26 178.01 2pfu n ASP 79 N -0.81 -1.25 -4.77 6.41 9.92 0.80 -5.13 116.55 121.72 2pfu n ASP 79 Ca -0.17 -2.71 -0.40 0.00 -0.53 0.00 0.00 54.79 50.98 2pfu n ASP 79 Cb 0.57 0.24 -0.02 0.00 -0.64 0.00 0.00 41.12 41.26 2pfu n ASP 79 CO 0.00 0.00 0.00 -2.16 0.13 0.00 0.00 177.20 175.17 2pfu s PRO 80 N -0.04 4.30 0.30 -0.24 0.04 -1.25 -1.89 135.00 136.21 2pfu s PRO 80 Ca 0.33 1.99 0.02 0.00 0.04 0.00 0.00 61.00 63.38 2pfu s PRO 80 Cb 0.10 -2.95 -0.01 0.00 0.04 0.00 0.00 34.50 31.68 2pfu s PRO 80 CO -0.15 -0.15 0.34 1.33 0.04 0.00 0.00 177.00 178.40 2pfu n VAL 81 N 0.61 0.00 -4.51 -0.36 0.24 -1.02 -4.89 118.33 108.40 2pfu n VAL 81 Ca 0.01 -1.81 -0.24 0.00 -2.04 0.00 0.00 64.34 60.26 2pfu n VAL 81 Cb 0.44 1.00 -0.11 0.00 -1.47 0.00 0.00 33.84 33.70 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 -2.96 1.66 -1.26 3.34 2.01 -1.26 -3.74 115.64 113.43 2pfu s THR 82 Ca 0.30 -2.04 0.20 0.00 0.31 0.00 0.00 61.69 60.45 2pfu s THR 82 Cb 0.00 -2.78 0.27 0.00 0.01 0.00 0.00 72.50 70.01 2pfu s THR 82 CO 0.21 -0.08 1.62 -0.90 -0.69 0.00 0.00 174.62 174.78 2pfu n ASP 83 N -0.77 0.00 -0.05 3.53 5.75 -1.26 -0.07 116.55 123.67 2pfu n ASP 83 Ca -0.04 0.19 -0.01 0.00 -0.01 0.00 0.00 54.79 54.92 2pfu n ASP 83 Cb 0.66 -0.37 -0.14 0.00 -1.03 0.00 0.00 41.12 40.24 2pfu n ASP 83 CO 0.00 0.00 0.00 1.21 -0.11 0.00 0.00 177.20 178.30 2pfu n GLU 84 N -1.37 0.97 -0.15 0.11 2.13 -1.26 -4.46 120.64 116.62 2pfu n GLU 84 Ca 0.08 -0.07 0.06 0.00 0.66 0.00 0.00 57.16 57.88 2pfu n GLU 84 Cb 0.18 -1.43 0.13 0.00 0.27 0.00 0.00 31.44 30.59 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 -2.42 1.54 -0.03 6.31 5.66 -1.08 -4.67 114.28 119.58 2pfu n THR 85 Ca -0.17 -1.57 -0.13 0.00 -3.05 0.00 0.00 64.05 59.12 2pfu n THR 85 Cb 0.81 0.12 -0.09 0.00 -1.55 0.00 0.00 70.33 69.62 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 0.77 0.19 -0.13 1.09 1.85 -0.70 -2.42 114.93 115.57 2pfu h MET 86 Ca 0.00 -0.12 -0.17 0.00 -0.61 0.00 0.00 59.70 58.80 2pfu h MET 86 Cb 0.89 0.01 -0.01 0.00 0.43 0.00 0.00 31.60 32.93 2pfu h MET 86 CO 0.05 0.69 -0.63 0.82 -0.40 0.00 0.00 176.91 177.44 2pfu h ILE 87 N -0.29 1.35 -0.37 1.77 1.08 -1.83 -2.07 117.51 117.14 2pfu h ILE 87 Ca 0.00 -1.94 -0.01 0.00 -0.39 0.00 0.00 64.86 62.52 2pfu h ILE 87 Cb 0.68 1.93 -0.02 0.00 -3.07 0.00 0.00 36.82 36.34 2pfu h ILE 87 CO 0.03 0.59 0.19 0.71 -0.69 0.00 0.00 178.15 178.98 2pfu h THR 88 N 0.34 1.15 0.00 -0.27 1.35 -1.83 -2.42 112.91 111.24 2pfu h THR 88 Ca -0.01 -0.41 -0.05 0.00 -0.55 0.00 0.00 66.41 65.39 2pfu h THR 88 Cb 1.18 0.75 -0.01 0.00 -1.73 0.00 0.00 68.15 68.34 2pfu h THR 88 CO 0.11 0.16 -0.24 0.00 -0.25 0.00 0.00 175.52 175.30 2pfu h ALA 89 N 1.05 0.94 0.16 6.62 0.00 -1.44 -2.59 119.26 123.99 2pfu h ALA 89 Ca 0.13 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 2pfu h ALA 89 Cb 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.83 2pfu h ALA 89 CO -0.02 0.30 -0.08 1.25 0.00 0.00 0.00 179.25 180.71 2pfu h LEU 90 N 0.00 -0.18 -0.55 0.00 7.12 -0.88 0.28 115.31 121.10 2pfu h LEU 90 Ca -0.00 -0.09 -0.15 0.00 0.13 0.00 0.00 57.88 57.77 2pfu h LEU 90 Cb 0.91 0.05 -0.02 0.00 -0.53 0.00 0.00 40.66 41.06 2pfu h LEU 90 CO 0.03 -0.03 -0.70 0.78 -0.13 0.00 0.00 178.44 178.39 2pfu h ASN 91 N -0.32 0.00 1.47 1.25 4.21 -1.54 0.32 115.58 120.98 2pfu h ASN 91 Ca -0.02 0.00 -0.03 0.00 1.21 0.00 0.00 56.30 57.46 2pfu h ASN 91 Cb 0.26 0.00 -0.00 0.00 -1.12 0.00 0.00 38.32 37.45 2pfu h ASN 91 CO 0.04 0.70 -0.12 0.00 -1.29 0.00 0.00 177.43 176.75 2pfu h ALA 92 N 1.30 0.95 0.00 -0.83 0.00 -1.31 0.49 119.26 119.86 2pfu h ALA 92 Ca -0.01 -0.11 -0.45 0.00 0.00 0.00 0.00 54.91 54.34 2pfu h ALA 92 Cb 1.27 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.97 2pfu h ALA 92 CO 0.09 0.16 -2.52 1.28 0.00 0.00 0.00 179.25 178.25 2pfu n LEU 93 N -3.17 2.07 -0.36 0.00 4.77 0.97 -4.42 117.00 116.87 2pfu n LEU 93 Ca 0.02 0.27 0.10 0.00 -0.03 0.00 0.00 56.01 56.37 2pfu n LEU 93 Cb 0.49 -0.82 0.44 0.00 -2.33 0.00 0.00 43.42 41.20 2pfu n LEU 93 CO 0.33 0.62 0.80 0.35 -1.33 0.00 0.00 177.39 178.17 2pfu n THR 94 N -4.09 0.13 -2.36 -5.08 -2.24 0.11 -4.89 114.28 95.86 2pfu n THR 94 Ca -0.53 -0.22 -0.12 0.00 -2.27 0.00 0.00 64.05 60.90 2pfu n THR 94 Cb 0.90 0.14 -0.01 0.00 -2.10 0.00 0.00 70.33 69.26 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 -0.07 -2.15 -2.38 -0.78 2.13 0.13 -0.85 120.64 116.67 2pfu n GLU 95 Ca 0.15 0.62 0.00 0.00 0.66 0.00 0.00 57.16 58.59 2pfu n GLU 95 Cb 0.24 -5.19 0.00 0.00 0.27 0.00 0.00 31.44 26.76 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 -0.77 0.90 3.11 8.31 0.00 -0.99 -5.00 105.19 110.76 2pfu n GLY 96 Ca -0.15 -0.69 -0.34 0.00 0.00 0.00 0.00 46.02 44.84 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 -4.76 2.07 0.00 1.61 1.02 -0.03 -4.92 119.74 114.73 2pfu s LYS 97 Ca 0.00 -1.59 0.22 0.00 0.02 0.00 0.00 55.97 54.63 2pfu s LYS 97 Cb 0.00 -3.30 -0.03 0.00 -0.52 0.00 0.00 37.83 33.99 2pfu s LYS 97 CO 0.00 -0.83 1.07 1.63 -0.92 0.00 0.00 175.35 176.29 2pfu n LYS 98 N 4.52 0.95 -0.25 1.68 4.01 -1.26 -4.42 118.16 123.39 2pfu n LYS 98 Ca -0.06 -0.78 0.05 0.00 -0.51 0.00 0.00 58.31 57.01 2pfu n LYS 98 Cb 0.42 -1.48 0.18 0.00 -0.51 0.00 0.00 35.03 33.64 2pfu n LYS 98 CO 0.00 0.00 0.00 -0.44 -1.11 0.00 0.00 177.40 175.85 2pfu h ASP 99 N 1.91 0.19 -1.68 4.39 5.19 -1.92 -3.37 116.42 121.13 2pfu h ASP 99 Ca 0.00 0.12 -0.61 0.00 -0.62 0.00 0.00 57.03 55.92 2pfu h ASP 99 Cb 0.70 0.12 -0.01 0.00 0.18 0.00 0.00 39.33 40.33 2pfu h ASP 99 CO 0.00 0.05 1.48 0.41 -3.12 0.00 0.00 179.24 178.06 2pfu n THR 100 N -5.06 0.28 -1.60 0.35 -1.04 -1.26 -4.84 114.28 101.12 2pfu n THR 100 Ca 0.14 -0.41 -0.46 0.00 -2.04 0.00 0.00 64.05 61.28 2pfu n THR 100 Cb 0.43 -2.28 -0.04 0.00 -1.82 0.00 0.00 70.33 66.61 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 7.61 0.44 -4.20 12.58 -1.04 -1.26 -4.91 114.28 123.49 2pfu n THR 101 Ca 0.34 -0.29 -0.35 0.00 -2.04 0.00 0.00 64.05 61.72 2pfu n THR 101 Cb 0.38 -2.18 -0.10 0.00 -1.82 0.00 0.00 70.33 66.62 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 6.52 4.49 -0.20 12.58 1.09 -1.03 -4.35 121.20 140.31 2pfu s ILE 102 Ca 0.99 -0.16 -0.19 0.00 -1.10 0.00 0.00 60.65 60.20 2pfu s ILE 102 Cb -0.54 -2.96 -0.03 0.00 -1.06 0.00 0.00 42.46 37.86 2pfu s ILE 102 CO 0.43 0.53 0.53 -0.36 -0.10 0.00 0.00 174.94 175.97 2pfu s PHE 103 N -0.15 3.37 -0.56 3.97 0.40 -0.98 -0.08 117.98 123.94 2pfu s PHE 103 Ca 0.06 0.79 -0.20 0.00 -0.60 0.00 0.00 56.93 56.98 2pfu s PHE 103 Cb -0.12 -2.68 0.07 0.00 0.51 0.00 0.00 43.02 40.80 2pfu s PHE 103 CO 0.02 -0.11 0.73 0.12 0.70 0.00 0.00 175.22 176.68 2pfu s PHE 104 N 1.66 2.95 -0.34 0.36 5.36 -0.76 -0.30 117.98 126.91 2pfu s PHE 104 Ca 0.24 -0.65 -0.08 0.00 -0.96 0.00 0.00 56.93 55.49 2pfu s PHE 104 Cb -0.15 -3.87 0.02 0.00 -0.34 0.00 0.00 43.02 38.68 2pfu s PHE 104 CO 0.10 -1.25 0.14 0.50 -1.46 0.00 0.00 175.22 173.25 2pfu s ARG 105 N 2.98 2.86 -0.11 10.12 6.06 -0.41 -4.02 118.95 136.42 2pfu s ARG 105 Ca 0.16 -1.03 -0.10 0.00 -2.50 0.00 0.00 55.73 52.26 2pfu s ARG 105 Cb -0.20 -3.53 -0.05 0.00 0.06 0.00 0.00 34.95 31.23 2pfu s ARG 105 CO 0.10 -0.60 0.22 0.00 -2.50 0.00 0.00 175.30 172.52 2pfu s ALA 106 N 1.49 3.76 0.83 6.12 0.00 -1.26 -2.36 121.76 130.35 2pfu s ALA 106 Ca 0.01 -0.53 -0.12 0.00 0.00 0.00 0.00 51.96 51.33 2pfu s ALA 106 Cb -0.19 -2.16 0.10 0.00 0.00 0.00 0.00 23.12 20.87 2pfu s ALA 106 CO 0.04 0.43 1.15 -0.51 0.00 0.00 0.00 175.76 176.88 2pfu s ASP 107 N -0.57 3.61 0.26 0.00 1.11 -0.57 -4.88 116.67 115.63 2pfu s ASP 107 Ca 0.16 2.16 0.22 0.00 0.18 0.00 0.00 52.55 55.27 2pfu s ASP 107 Cb -0.13 -2.56 1.00 0.00 1.07 0.00 0.00 42.92 42.29 2pfu s ASP 107 CO 0.05 -2.64 1.65 2.29 1.18 0.00 0.00 175.17 177.70 2pfu n LYS 108 N -3.65 0.16 -0.98 8.23 0.00 -1.26 -2.18 118.16 118.47 2pfu n LYS 108 Ca 0.12 0.50 -0.20 0.00 -0.00 0.00 0.00 58.31 58.72 2pfu n LYS 108 Cb 0.52 -1.87 0.12 0.00 -0.00 0.00 0.00 35.03 33.80 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 -2.18 2.81 -4.22 0.58 5.66 -1.26 -4.92 114.28 110.74 2pfu n THR 109 Ca 0.01 -1.65 -0.33 0.00 -3.05 0.00 0.00 64.05 59.02 2pfu n THR 109 Cb 0.15 -0.73 -0.08 0.00 -1.55 0.00 0.00 70.33 68.12 2pfu n THR 109 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 175.07 171.33 2pfu s VAL 110 N -2.77 4.47 0.44 1.08 1.01 -0.93 -4.47 120.40 119.24 2pfu s VAL 110 Ca 0.45 -0.41 0.08 0.00 0.00 0.00 0.00 61.98 62.10 2pfu s VAL 110 Cb 0.37 -2.98 0.00 0.00 0.00 0.00 0.00 36.38 33.77 2pfu s VAL 110 CO 0.06 0.43 0.50 -0.62 0.00 0.00 0.00 175.10 175.47 2pfu s ASP 111 N -1.44 5.30 0.35 3.32 -1.08 -1.26 -5.01 116.67 116.84 2pfu s ASP 111 Ca 0.19 -0.64 0.08 0.00 -0.52 0.00 0.00 52.55 51.66 2pfu s ASP 111 Cb -0.12 -0.49 0.65 0.00 -1.46 0.00 0.00 42.92 41.51 2pfu s ASP 111 CO 0.09 -0.78 1.84 0.22 0.52 0.00 0.00 175.17 177.06 2pfu h TYR 112 N 0.77 0.30 0.00 -5.34 3.20 -2.00 -2.21 116.97 111.70 2pfu h TYR 112 Ca -0.40 -0.05 -0.06 0.00 3.14 0.00 0.00 58.73 61.37 2pfu h TYR 112 Cb 1.28 -0.08 -0.01 0.00 1.54 0.00 0.00 36.73 39.46 2pfu h TYR 112 CO 0.48 0.47 -0.28 0.93 -1.64 0.00 0.00 178.16 178.12 2pfu h GLU 113 N 0.25 0.00 0.04 1.82 5.08 -1.99 -2.17 114.58 117.62 2pfu h GLU 113 Ca 0.04 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.40 2pfu h GLU 113 Cb 0.51 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.77 2pfu h GLU 113 CO 0.03 0.28 -0.02 1.79 -1.00 0.00 0.00 179.01 180.09 2pfu h THR 114 N 0.00 1.28 0.00 1.13 1.35 -1.77 -2.56 112.91 112.34 2pfu h THR 114 Ca -0.00 -1.65 -0.01 0.00 -0.55 0.00 0.00 66.41 64.19 2pfu h THR 114 Cb 0.65 2.28 -0.00 0.00 -1.73 0.00 0.00 68.15 69.36 2pfu h THR 114 CO 0.04 0.38 -0.06 0.17 -0.25 0.00 0.00 175.52 175.80 2pfu h LEU 115 N -0.87 0.00 -0.04 3.87 8.10 -1.48 -1.91 115.31 122.99 2pfu h LEU 115 Ca -0.01 0.00 -0.15 0.00 0.11 0.00 0.00 57.88 57.83 2pfu h LEU 115 Cb 0.67 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.90 2pfu h LEU 115 CO 0.01 0.06 -0.57 -0.03 -4.11 0.00 0.00 178.44 173.81 2pfu h MET 116 N 0.00 0.45 -0.67 0.17 4.05 -1.44 -2.01 114.93 115.47 2pfu h MET 116 Ca -0.00 -0.43 -0.04 0.00 -0.28 0.00 0.00 59.70 58.95 2pfu h MET 116 Cb 0.15 0.11 -0.03 0.00 -0.80 0.00 0.00 31.60 31.03 2pfu h MET 116 CO 0.01 1.08 0.28 0.87 0.23 0.00 0.00 176.91 179.38 2pfu h LYS 117 N -0.02 1.00 -0.03 0.39 1.57 -1.00 -2.52 116.57 115.96 2pfu h LYS 117 Ca -0.06 -0.18 -0.12 0.00 -1.87 0.00 0.00 60.65 58.42 2pfu h LYS 117 Cb 1.25 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 33.38 2pfu h LYS 117 CO 0.11 0.83 -0.54 -0.39 -0.57 0.00 0.00 179.45 178.89 2pfu h VAL 118 N 0.95 1.38 -0.01 0.50 -1.51 -1.43 -2.40 116.25 113.73 2pfu h VAL 118 Ca 0.23 -1.85 -0.00 0.00 -1.23 0.00 0.00 66.70 63.84 2pfu h VAL 118 Cb 0.19 1.97 -0.00 0.00 -2.13 0.00 0.00 31.29 31.32 2pfu h VAL 118 CO -0.02 0.54 0.01 -0.03 -1.23 0.00 0.00 177.57 176.83 2pfu h MET 119 N 0.06 0.01 -0.10 5.19 1.85 -0.94 0.22 114.93 121.22 2pfu h MET 119 Ca -0.00 -0.00 -0.11 0.00 -0.61 0.00 0.00 59.70 58.98 2pfu h MET 119 Cb 0.98 -0.00 -0.01 0.00 0.43 0.00 0.00 31.60 32.99 2pfu h MET 119 CO 0.07 0.07 -0.43 0.22 -0.40 0.00 0.00 176.91 176.44 2pfu h ASP 120 N -0.05 0.23 0.22 1.39 3.58 -1.48 -2.30 116.42 118.02 2pfu h ASP 120 Ca 0.00 -0.10 -0.01 0.00 0.42 0.00 0.00 57.03 57.34 2pfu h ASP 120 Cb 0.06 -0.07 0.00 0.00 1.72 0.00 0.00 39.33 41.05 2pfu h ASP 120 CO -0.00 0.64 -0.10 0.74 -2.88 0.00 0.00 179.24 177.64 2pfu h THR 121 N 0.18 0.82 -0.12 2.25 2.02 -1.13 -2.67 112.91 114.26 2pfu h THR 121 Ca 0.01 -0.86 0.02 0.00 0.77 0.00 0.00 66.41 66.35 2pfu h THR 121 Cb 0.84 1.27 -0.01 0.00 -1.74 0.00 0.00 68.15 68.52 2pfu h THR 121 CO 0.07 0.17 0.08 0.17 0.37 0.00 0.00 175.52 176.38 2pfu h LEU 122 N -0.77 0.07 -0.06 2.58 8.10 -0.60 -0.09 115.31 124.54 2pfu h LEU 122 Ca -0.03 -0.00 -0.01 0.00 0.11 0.00 0.00 57.88 57.95 2pfu h LEU 122 Cb 0.51 -0.02 -0.00 0.00 -0.44 0.00 0.00 40.66 40.71 2pfu h LEU 122 CO 0.05 0.05 0.01 0.45 -4.11 0.00 0.00 178.44 174.88 2pfu h HIS 123 N 0.08 0.10 -0.01 0.17 3.86 -1.37 -2.67 115.15 115.32 2pfu h HIS 123 Ca 0.05 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.25 2pfu h HIS 123 Cb 0.10 -0.03 0.00 0.00 1.06 0.00 0.00 27.41 28.55 2pfu h HIS 123 CO -0.00 0.34 0.00 1.04 0.86 0.00 0.00 177.93 180.17 2pfu n GLN 124 N -4.89 1.15 0.00 2.45 6.02 -0.91 -3.18 117.38 118.02 2pfu n GLN 124 Ca -0.07 -0.21 0.13 0.00 -0.01 0.00 0.00 57.00 56.84 2pfu n GLN 124 Cb 0.17 -1.48 0.38 0.00 1.02 0.00 0.00 30.24 30.32 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 -0.73 3.12 0.00 -1.58 0.00 -0.10 -4.93 120.51 116.29 2pfu n ALA 125 Ca 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 53.44 53.40 2pfu n ALA 125 Cb 0.16 -1.24 0.00 0.00 0.00 0.00 0.00 19.45 18.37 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 1.50 2.79 3.67 0.00 0.00 -1.19 -5.00 105.19 106.95 2pfu n GLY 126 Ca 0.06 0.00 -0.56 0.00 0.00 0.00 0.00 46.02 45.52 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 -0.88 2.02 0.02 1.61 4.01 -1.16 -4.80 117.16 117.97 2pfu n TYR 127 Ca 0.00 0.44 0.00 0.00 -0.16 0.00 0.00 57.90 58.18 2pfu n TYR 127 Cb 0.00 -2.49 -0.00 0.00 -0.31 0.00 0.00 39.34 36.54 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 6.14 0.02 -3.57 7.72 7.99 -1.26 -4.70 117.00 129.33 2pfu n LEU 128 Ca 0.28 -0.45 -0.28 0.00 -0.01 0.00 0.00 56.01 55.56 2pfu n LEU 128 Cb 0.16 0.00 -0.11 0.00 -0.11 0.00 0.00 43.42 43.35 2pfu n LEU 128 CO 0.80 0.00 -0.25 -0.54 -1.51 0.00 0.00 177.39 175.89 2pfu s LYS 129 N -1.14 1.24 -0.27 3.23 1.02 -1.26 -5.08 119.74 117.48 2pfu s LYS 129 Ca 0.00 -2.21 0.02 0.00 0.02 0.00 0.00 55.97 53.80 2pfu s LYS 129 Cb 0.00 -1.98 0.06 0.00 -0.52 0.00 0.00 37.83 35.39 2pfu s LYS 129 CO 0.02 -1.29 -0.08 0.42 -0.92 0.00 0.00 175.35 173.49 2pfu s ILE 130 N -0.02 2.40 0.36 2.17 -1.09 -1.26 -2.46 121.20 121.30 2pfu s ILE 130 Ca 0.26 -1.57 -0.26 0.00 -2.23 0.00 0.00 60.65 56.84 2pfu s ILE 130 Cb -0.08 -2.41 -0.09 0.00 -1.58 0.00 0.00 42.46 38.31 2pfu s ILE 130 CO -0.12 -0.06 1.13 -0.83 -1.23 0.00 0.00 174.94 173.84 2pfu s GLY 131 N 1.14 2.90 -0.49 6.18 0.00 0.89 -4.90 107.32 113.05 2pfu s GLY 131 Ca -0.08 0.91 -0.17 0.00 0.00 0.00 0.00 44.72 45.38 2pfu s GLY 131 CO -0.04 1.44 0.49 -2.27 0.00 0.00 0.00 173.10 172.71 2pfu s LEU 132 N -2.18 5.39 0.41 0.66 1.98 -1.26 -1.83 118.68 121.85 2pfu s LEU 132 Ca 0.53 -1.19 -0.25 0.00 -2.89 0.00 0.00 54.13 50.33 2pfu s LEU 132 Cb -0.30 -2.28 -0.08 0.00 0.66 0.00 0.00 46.19 44.19 2pfu s LEU 132 CO 0.38 -0.75 1.24 0.54 -1.89 0.00 0.00 176.35 175.86 2pfu s VAL 133 N 2.02 2.86 -0.76 1.68 0.11 -1.26 -3.98 120.40 121.08 2pfu s VAL 133 Ca 0.08 0.73 -0.00 0.00 -2.93 0.00 0.00 61.98 59.86 2pfu s VAL 133 Cb -0.23 -3.42 0.00 0.00 -1.53 0.00 0.00 36.38 31.21 2pfu s VAL 133 CO 0.08 0.08 0.67 0.61 -3.33 0.00 0.00 175.10 173.21 2pfu n GLY 134 N 0.64 -1.26 1.80 6.54 0.00 -1.26 -4.89 105.19 106.77 2pfu n GLY 134 Ca 0.05 0.52 -0.08 0.00 0.00 0.00 0.00 46.02 46.50 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 -1.99 2.94 -2.93 1.61 0.00 -1.26 -4.96 120.64 114.06 2pfu n GLU 135 Ca -0.09 -2.42 -0.03 0.00 0.00 0.00 0.00 57.16 54.62 2pfu n GLU 135 Cb 0.55 -2.01 0.00 0.00 0.00 0.00 0.00 31.44 29.99 2pfu n GLU 135 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.13 175.22 2pfu n GLU 136 N -0.21 -2.24 -1.83 5.31 2.13 -1.26 -4.74 120.64 117.81 2pfu n GLU 136 Ca 0.36 1.99 -0.39 0.00 0.66 0.00 0.00 57.16 59.77 2pfu n GLU 136 Cb 1.23 -3.74 -0.03 0.00 0.27 0.00 0.00 31.44 29.17 2pfu n GLU 136 CO 0.00 0.00 0.00 2.41 -0.41 0.00 0.00 177.13 179.13 2pfu n THR 137 N 0.78 2.68 -3.84 6.31 -1.04 -1.26 -4.78 114.28 113.13 2pfu n THR 137 Ca 0.00 -2.56 0.00 0.00 -2.04 0.00 0.00 64.05 59.45 2pfu n THR 137 Cb 0.24 -2.35 0.01 0.00 -1.82 0.00 0.00 70.33 66.41 2pfu n THR 137 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2pfu n ALA 138 N 9.13 -1.94 -2.61 2.41 0.00 -1.26 -5.17 120.51 121.07 2pfu n ALA 138 Ca 0.49 -0.55 -0.21 0.00 0.00 0.00 0.00 53.44 53.17 2pfu n ALA 138 Cb 0.43 0.21 -0.14 0.00 0.00 0.00 0.00 19.45 19.95 2pfu n ALA 138 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 2pfu s LYS 139 N -2.02 1.03 0.00 0.00 2.47 -1.26 -5.16 119.74 114.80 2pfu s LYS 139 Ca 0.16 -0.66 0.00 0.00 -1.56 0.00 0.00 55.97 53.91 2pfu s LYS 139 Cb -0.01 -1.03 0.00 0.00 -1.46 0.00 0.00 37.83 35.33 2pfu s LYS 139 CO 0.01 0.27 0.00 0.00 0.16 0.00 0.00 175.35 175.79 2pfu n ALA 140 N 2.24 0.00 -0.92 3.13 0.00 -1.26 -5.28 120.51 118.41 2pfu n ALA 140 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.28 2pfu n ALA 140 Cb 0.55 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.00 2pfu n ALA 140 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67