#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pfu h ASP 44 N 0.00 -0.39 -5.36 3.17 1.82 -2.05 -3.49 116.42 110.12 2pfu h ASP 44 Ca 0.00 0.01 -0.01 0.00 -0.39 0.00 0.00 57.03 56.65 2pfu h ASP 44 Cb 0.00 0.10 0.00 0.00 0.68 0.00 0.00 39.33 40.11 2pfu h ASP 44 CO 0.00 -0.06 -0.20 0.52 -1.61 0.00 0.00 179.24 177.89 2pfu n VAL 45 N -4.46-10.43 -1.33 2.25 0.31 -1.26 -4.80 118.33 98.61 2pfu n VAL 45 Ca -0.06 0.18 0.17 0.00 -0.01 0.00 0.00 64.34 64.62 2pfu n VAL 45 Cb 0.18 -7.02 -0.07 0.00 -0.91 0.00 0.00 33.84 26.02 2pfu n VAL 45 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 2pfu n LYS 46 N -1.24 -2.92 -2.79 5.55 4.76 -1.26 -4.98 118.16 115.28 2pfu n LYS 46 Ca 0.04 2.24 -0.01 0.00 -2.87 0.00 0.00 58.31 57.71 2pfu n LYS 46 Cb 0.49 -3.47 -0.00 0.00 -1.84 0.00 0.00 35.03 30.21 2pfu n LYS 46 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 2pfu n VAL 47 N -4.16-10.39 -1.68 -0.18 0.31 -1.26 -5.00 118.33 95.96 2pfu n VAL 47 Ca -0.05 1.70 -0.30 0.00 -0.01 0.00 0.00 64.34 65.69 2pfu n VAL 47 Cb 0.62 -6.21 0.21 0.00 -0.91 0.00 0.00 33.84 27.55 2pfu n VAL 47 CO 0.00 0.00 0.00 0.20 -1.32 0.00 0.00 176.83 175.71 2pfu s ASN 48 N -1.42 2.31 -0.60 4.52 -0.87 -1.26 -5.03 114.94 112.59 2pfu s ASN 48 Ca -0.03 0.31 0.06 0.00 -1.57 0.00 0.00 52.86 51.64 2pfu s ASN 48 Cb 0.00 -0.36 0.22 0.00 -0.02 0.00 0.00 41.25 41.09 2pfu s ASN 48 CO 0.65 -3.24 0.61 0.18 -2.57 0.00 0.00 177.10 172.73 2pfu n LEU 49 N -4.11 2.65 0.00 0.60 4.32 -1.26 -5.10 117.00 114.10 2pfu n LEU 49 Ca 0.15 -5.18 -0.05 0.00 -0.02 0.00 0.00 56.01 50.92 2pfu n LEU 49 Cb 0.59 -0.38 0.04 0.00 -1.62 0.00 0.00 43.42 42.05 2pfu n LEU 49 CO 0.44 1.97 0.09 -0.81 -1.22 0.00 0.00 177.39 177.86 2pfu n PRO 50 N 1.39 -1.35 -2.03 3.23 -0.04 -1.26 -5.05 135.00 129.89 2pfu n PRO 50 Ca 0.26 -0.27 -0.01 0.00 -0.04 0.00 0.00 63.50 63.43 2pfu n PRO 50 Cb 0.42 -0.26 0.04 0.00 -0.04 0.00 0.00 33.50 33.66 2pfu n PRO 50 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2pfu n ALA 51 N -3.29 -0.50 -2.77 0.55 0.00 -1.26 -5.14 120.51 108.10 2pfu n ALA 51 Ca -0.03 -0.39 -0.35 0.00 0.00 0.00 0.00 53.44 52.66 2pfu n ALA 51 Cb 0.09 -0.68 -0.08 0.00 0.00 0.00 0.00 19.45 18.79 2pfu n ALA 51 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2pfu s SER 52 N -0.40 6.19 0.00 0.00 1.04 -1.26 -5.09 113.70 114.18 2pfu s SER 52 Ca 0.04 0.27 0.06 0.00 0.48 0.00 0.00 55.95 56.79 2pfu s SER 52 Cb 0.15 -2.07 -0.02 0.00 0.10 0.00 0.00 66.02 64.19 2pfu s SER 52 CO -0.04 0.23 -0.18 0.28 0.98 0.00 0.00 173.24 174.50 2pfu s THR 53 N 0.06 1.46 -0.30 2.02 -1.32 -1.26 -5.12 115.64 111.19 2pfu s THR 53 Ca 0.09 -0.89 -0.17 0.00 -1.21 0.00 0.00 61.69 59.51 2pfu s THR 53 Cb -0.11 -1.24 0.21 0.00 -1.51 0.00 0.00 72.50 69.85 2pfu s THR 53 CO -0.01 0.33 1.31 -0.44 -2.21 0.00 0.00 174.62 173.60 2pfu s SER 54 N -0.65 -0.03 -0.44 8.08 0.01 -1.26 -5.11 113.70 114.30 2pfu s SER 54 Ca 0.07 0.05 0.07 0.00 1.31 0.00 0.00 55.95 57.45 2pfu s SER 54 Cb -0.07 0.87 0.25 0.00 0.21 0.00 0.00 66.02 67.27 2pfu s SER 54 CO 0.00 -0.01 0.73 0.35 0.41 0.00 0.00 173.24 174.72 2pfu n THR 55 N 2.82 -0.31 -0.65 1.44 -2.24 -1.26 -5.15 114.28 108.94 2pfu n THR 55 Ca -0.16 -2.62 -0.08 0.00 -2.27 0.00 0.00 64.05 58.91 2pfu n THR 55 Cb 0.56 -0.02 0.07 0.00 -2.10 0.00 0.00 70.33 68.84 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 1.51 -1.63 -4.35 -0.78 -0.04 -1.26 -5.08 135.00 123.37 2pfu n PRO 56 Ca 0.14 -0.49 -0.23 0.00 -0.04 0.00 0.00 63.50 62.87 2pfu n PRO 56 Cb 0.59 -0.46 -0.08 0.00 -0.04 0.00 0.00 33.50 33.50 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 -3.70 2.10 0.71 0.54 -0.21 -1.26 -5.13 119.66 112.71 2pfu s GLN 57 Ca 0.20 -1.55 -0.13 0.00 0.02 0.00 0.00 55.36 53.90 2pfu s GLN 57 Cb -0.02 -2.03 0.03 0.00 1.00 0.00 0.00 33.01 31.99 2pfu s GLN 57 CO 0.15 0.33 1.10 -1.25 -2.12 0.00 0.00 175.29 173.51 2pfu s PRO 58 N -3.63 2.54 -0.41 2.91 0.04 -1.26 -5.03 135.00 130.16 2pfu s PRO 58 Ca 0.31 1.29 0.07 0.00 0.04 0.00 0.00 61.00 62.71 2pfu s PRO 58 Cb -0.05 -1.92 0.23 0.00 0.04 0.00 0.00 34.50 32.79 2pfu s PRO 58 CO 0.18 -1.44 0.53 0.54 0.04 0.00 0.00 177.00 176.86 2pfu n ARG 59 N -2.93 0.60 -0.86 4.56 1.74 -1.26 -5.14 116.66 113.38 2pfu n ARG 59 Ca 0.10 -3.00 -0.25 0.00 -0.77 0.00 0.00 57.85 53.93 2pfu n ARG 59 Cb 0.52 -1.34 0.21 0.00 -1.02 0.00 0.00 32.46 30.83 2pfu n ARG 59 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 2pfu n PRO 60 N 1.78 -2.80 -3.37 5.56 -0.04 -1.26 -4.50 135.00 130.37 2pfu n PRO 60 Ca 0.21 -1.45 -0.18 0.00 -0.04 0.00 0.00 63.50 62.05 2pfu n PRO 60 Cb 0.53 -1.36 0.07 0.00 -0.04 0.00 0.00 33.50 32.70 2pfu n PRO 60 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2pfu n GLU 61 N -4.28 -2.99 -4.27 0.54 2.13 -1.26 -5.03 120.64 105.49 2pfu n GLU 61 Ca 0.13 0.79 -0.19 0.00 0.66 0.00 0.00 57.16 58.55 2pfu n GLU 61 Cb 0.49 -5.56 -0.11 0.00 0.27 0.00 0.00 31.44 26.53 2pfu n GLU 61 CO 0.00 0.00 0.00 0.15 -0.41 0.00 0.00 177.13 176.87 2pfu s LYS 62 N -4.87 1.10 0.27 5.31 -0.14 -1.26 -5.13 119.74 115.01 2pfu s LYS 62 Ca 0.36 -1.29 -0.29 0.00 -1.36 0.00 0.00 55.97 53.38 2pfu s LYS 62 Cb -0.06 -1.03 -0.09 0.00 -1.68 0.00 0.00 37.83 34.96 2pfu s LYS 62 CO 0.76 0.20 1.26 -1.25 -0.76 0.00 0.00 175.35 175.56 2pfu s PRO 63 N -2.72 4.44 -0.19 -1.68 0.04 -1.26 -4.96 135.00 128.66 2pfu s PRO 63 Ca 0.11 2.05 0.01 0.00 0.04 0.00 0.00 61.00 63.22 2pfu s PRO 63 Cb -0.05 -3.15 0.03 0.00 0.04 0.00 0.00 34.50 31.37 2pfu s PRO 63 CO 0.04 -0.12 -0.19 0.08 0.04 0.00 0.00 177.00 176.85 2pfu s VAL 64 N -0.64 2.08 -0.08 -0.36 1.01 -1.26 -5.11 120.40 116.04 2pfu s VAL 64 Ca 0.51 -1.04 0.03 0.00 0.00 0.00 0.00 61.98 61.48 2pfu s VAL 64 Cb -0.37 -1.92 0.01 0.00 0.00 0.00 0.00 36.38 34.10 2pfu s VAL 64 CO 0.44 0.46 -0.18 -0.47 0.00 0.00 0.00 175.10 175.35 2pfu s TYR 65 N 1.26 2.00 -0.05 5.22 6.14 -1.26 -2.22 117.35 128.43 2pfu s TYR 65 Ca 0.03 -0.78 -0.01 0.00 0.64 0.00 0.00 57.07 56.95 2pfu s TYR 65 Cb -0.14 -1.38 -0.03 0.00 0.42 0.00 0.00 41.96 40.82 2pfu s TYR 65 CO -0.12 -0.34 0.02 -0.51 0.64 0.00 0.00 175.55 175.24 2pfu s LEU 66 N 0.48 3.63 -0.09 6.97 1.43 -0.69 -4.90 118.68 125.51 2pfu s LEU 66 Ca -0.16 0.11 -0.00 0.00 -1.03 0.00 0.00 54.13 53.05 2pfu s LEU 66 Cb -0.17 -1.94 0.02 0.00 0.03 0.00 0.00 46.19 44.14 2pfu s LEU 66 CO 0.06 0.34 -0.05 -0.44 0.23 0.00 0.00 176.35 176.49 2pfu s SER 67 N -1.19 1.79 -0.03 2.29 0.01 -1.26 -1.82 113.70 113.49 2pfu s SER 67 Ca 0.16 -0.21 0.07 0.00 1.31 0.00 0.00 55.95 57.28 2pfu s SER 67 Cb -0.11 -0.67 -0.02 0.00 0.21 0.00 0.00 66.02 65.43 2pfu s SER 67 CO 0.06 -0.12 -0.25 -0.69 0.41 0.00 0.00 173.24 172.66 2pfu s VAL 68 N 1.57 2.14 0.43 3.43 1.01 -1.00 -0.38 120.40 127.60 2pfu s VAL 68 Ca 0.01 -1.07 0.04 0.00 0.00 0.00 0.00 61.98 60.96 2pfu s VAL 68 Cb -0.13 -1.75 -0.02 0.00 0.00 0.00 0.00 36.38 34.48 2pfu s VAL 68 CO -0.05 0.58 0.15 -0.54 0.00 0.00 0.00 175.10 175.24 2pfu s LYS 69 N -0.51 1.99 1.32 2.72 1.02 0.83 -1.49 119.74 125.62 2pfu s LYS 69 Ca 0.07 -2.23 0.00 0.00 0.02 0.00 0.00 55.97 53.83 2pfu s LYS 69 Cb -0.11 -0.53 0.00 0.00 -0.52 0.00 0.00 37.83 36.67 2pfu s LYS 69 CO 0.00 -0.55 0.00 0.00 -0.92 0.00 0.00 175.35 173.89 2pfu n ALA 70 N -0.95 0.00 -0.32 5.17 0.00 -1.26 -1.55 120.51 121.59 2pfu n ALA 70 Ca -0.06 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.49 2pfu n ALA 70 Cb 0.64 0.00 0.29 0.00 0.00 0.00 0.00 19.45 20.38 2pfu n ALA 70 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 2pfu h ASP 71 N 0.00 0.53 0.00 0.00 3.32 -2.00 -3.41 116.42 114.87 2pfu h ASP 71 Ca 0.00 0.12 0.00 0.00 0.02 0.00 0.00 57.03 57.17 2pfu h ASP 71 Cb 0.00 0.04 0.00 0.00 0.22 0.00 0.00 39.33 39.59 2pfu h ASP 71 CO 0.00 0.15 0.00 -3.20 -1.72 0.00 0.00 179.24 174.47 2pfu n ASN 72 N -4.91 0.00 -3.69 6.45 5.15 -1.19 -4.83 115.26 112.25 2pfu n ASN 72 Ca 0.21 0.00 -0.10 0.00 -0.60 0.00 0.00 54.58 54.09 2pfu n ASN 72 Cb 0.56 0.00 -0.11 0.00 -0.53 0.00 0.00 39.78 39.71 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 0.00 -0.54 0.28 1.20 0.15 -0.60 -4.72 113.70 109.46 2pfu s SER 73 Ca 0.00 0.93 -0.18 0.00 0.70 0.00 0.00 55.95 57.40 2pfu s SER 73 Cb 0.00 0.81 -0.09 0.00 -1.71 0.00 0.00 66.02 65.04 2pfu s SER 73 CO 0.00 -0.20 0.75 -0.04 1.20 0.00 0.00 173.24 174.95 2pfu s MET 74 N 1.43 4.15 -0.33 5.44 -1.94 -0.96 -0.12 119.30 126.97 2pfu s MET 74 Ca -0.10 0.81 0.05 0.00 -1.71 0.00 0.00 55.69 54.74 2pfu s MET 74 Cb -0.08 -2.66 0.18 0.00 2.01 0.00 0.00 34.83 34.28 2pfu s MET 74 CO -0.13 0.27 0.53 0.12 -0.01 0.00 0.00 175.02 175.80 2pfu s PHE 75 N -1.75 -1.44 0.69 -0.03 2.19 0.48 -2.54 117.98 115.58 2pfu s PHE 75 Ca 0.49 0.45 -0.13 0.00 0.33 0.00 0.00 56.93 58.07 2pfu s PHE 75 Cb -0.14 0.12 0.01 0.00 -1.31 0.00 0.00 43.02 41.71 2pfu s PHE 75 CO 0.19 -1.08 1.08 0.42 1.83 0.00 0.00 175.22 177.67 2pfu s ILE 76 N 2.33 3.56 0.51 3.12 -1.09 -1.00 -4.47 121.20 124.17 2pfu s ILE 76 Ca 0.12 0.61 0.39 0.00 -2.23 0.00 0.00 60.65 59.54 2pfu s ILE 76 Cb -0.10 -3.17 0.59 0.00 -1.58 0.00 0.00 42.46 38.21 2pfu s ILE 76 CO -0.19 -0.56 1.68 1.23 -1.23 0.00 0.00 174.94 175.86 2pfu h GLY 77 N -0.42 0.41 -5.04 6.18 0.00 -1.97 -2.84 103.07 99.40 2pfu h GLY 77 Ca -0.45 -0.04 -0.24 0.00 0.00 0.00 0.00 47.33 46.60 2pfu h GLY 77 CO 0.54 -0.11 -0.56 -2.01 0.00 0.00 0.00 176.54 174.41 2pfu n ASN 78 N -4.25 -0.88 -2.72 0.19 2.85 -1.26 -5.03 115.26 104.16 2pfu n ASN 78 Ca 0.35 -2.41 -0.01 0.00 -0.11 0.00 0.00 54.58 52.40 2pfu n ASN 78 Cb 1.54 0.52 0.02 0.00 1.24 0.00 0.00 39.78 43.10 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 -1.77 -0.36 0.42 1.20 2.15 -1.07 -5.16 116.67 112.08 2pfu s ASP 79 Ca 0.20 -0.32 -0.25 0.00 0.43 0.00 0.00 52.55 52.61 2pfu s ASP 79 Cb 0.42 0.47 -0.08 0.00 -0.30 0.00 0.00 42.92 43.42 2pfu s ASP 79 CO -0.07 -0.02 1.18 -2.16 -0.17 0.00 0.00 175.17 173.92 2pfu s PRO 80 N 1.38 3.95 0.08 4.34 0.04 -1.26 -2.37 135.00 141.16 2pfu s PRO 80 Ca 0.20 1.85 -0.18 0.00 0.04 0.00 0.00 61.00 62.90 2pfu s PRO 80 Cb 0.08 -2.60 0.04 0.00 0.04 0.00 0.00 34.50 32.07 2pfu s PRO 80 CO -0.12 -0.41 0.43 0.14 0.04 0.00 0.00 177.00 177.08 2pfu s VAL 81 N -1.44 0.05 0.42 -0.36 -7.23 -1.05 -4.91 120.40 105.88 2pfu s VAL 81 Ca 0.59 -0.44 0.06 0.00 -1.81 0.00 0.00 61.98 60.38 2pfu s VAL 81 Cb -0.31 -1.03 0.07 0.00 0.56 0.00 0.00 36.38 35.67 2pfu s VAL 81 CO 0.38 -0.24 0.58 0.35 -0.31 0.00 0.00 175.10 175.86 2pfu n THR 82 N 0.20 0.00 0.94 5.32 -2.24 -1.26 -2.26 114.28 114.98 2pfu n THR 82 Ca -0.18 -1.37 0.11 0.00 -2.27 0.00 0.00 64.05 60.34 2pfu n THR 82 Cb 0.61 -0.68 0.52 0.00 -2.10 0.00 0.00 70.33 68.68 2pfu n THR 82 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 2pfu n ASP 83 N -2.55 0.00 -0.11 3.42 8.00 -1.26 -1.66 116.55 122.39 2pfu n ASP 83 Ca 0.12 0.12 -0.23 0.00 0.71 0.00 0.00 54.79 55.51 2pfu n ASP 83 Cb 0.43 -0.34 -0.10 0.00 -0.02 0.00 0.00 41.12 41.08 2pfu n ASP 83 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 2pfu n GLU 84 N -1.34 0.57 -0.34 -1.24 2.13 -1.26 -4.29 120.64 114.86 2pfu n GLU 84 Ca 0.09 0.48 0.05 0.00 0.66 0.00 0.00 57.16 58.44 2pfu n GLU 84 Cb 0.19 -1.67 0.20 0.00 0.27 0.00 0.00 31.44 30.44 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 -4.39 1.00 -0.20 6.31 5.66 -1.22 -4.24 114.28 117.20 2pfu n THR 85 Ca -0.37 -0.66 -0.08 0.00 -3.05 0.00 0.00 64.05 59.89 2pfu n THR 85 Cb 0.72 -0.01 0.02 0.00 -1.55 0.00 0.00 70.33 69.51 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 2.36 0.85 0.06 1.09 -1.53 -1.50 -0.79 114.93 115.47 2pfu h MET 86 Ca 0.00 -0.15 -0.00 0.00 -3.44 0.00 0.00 59.70 56.10 2pfu h MET 86 Cb 0.90 -0.14 0.00 0.00 -0.55 0.00 0.00 31.60 31.82 2pfu h MET 86 CO 0.12 0.73 -0.03 0.82 0.14 0.00 0.00 176.91 178.70 2pfu h ILE 87 N 0.78 1.25 -0.72 1.77 1.08 -1.87 -2.60 117.51 117.21 2pfu h ILE 87 Ca 0.19 -1.24 0.11 0.00 -0.39 0.00 0.00 64.86 63.53 2pfu h ILE 87 Cb 0.20 2.04 -0.08 0.00 -3.07 0.00 0.00 36.82 35.91 2pfu h ILE 87 CO -0.02 0.30 0.33 0.71 -0.69 0.00 0.00 178.15 178.78 2pfu h THR 88 N -0.66 0.78 0.78 -0.27 1.35 -1.81 0.13 112.91 113.22 2pfu h THR 88 Ca -0.01 -0.18 -0.04 0.00 -0.55 0.00 0.00 66.41 65.63 2pfu h THR 88 Cb 0.56 0.20 0.01 0.00 -1.73 0.00 0.00 68.15 67.18 2pfu h THR 88 CO 0.01 0.10 -0.38 0.00 -0.25 0.00 0.00 175.52 175.01 2pfu h ALA 89 N 1.46 -1.05 -0.30 6.62 0.00 -1.19 -1.51 119.26 123.30 2pfu h ALA 89 Ca 0.37 -0.23 0.07 0.00 0.00 0.00 0.00 54.91 55.11 2pfu h ALA 89 Cb 0.45 0.41 -0.07 0.00 0.00 0.00 0.00 17.79 18.58 2pfu h ALA 89 CO -0.31 -1.07 -0.18 -0.07 0.00 0.00 0.00 179.25 177.62 2pfu h LEU 90 N -1.10 -0.59 -2.00 0.00 3.38 -1.13 0.11 115.31 113.98 2pfu h LEU 90 Ca -0.11 0.13 0.11 0.00 0.09 0.00 0.00 57.88 58.10 2pfu h LEU 90 Cb 0.81 0.31 -0.02 0.00 0.09 0.00 0.00 40.66 41.86 2pfu h LEU 90 CO 0.18 -0.21 0.28 0.78 0.09 0.00 0.00 178.44 179.55 2pfu h ASN 91 N -0.15 0.00 0.41 -0.43 4.21 -0.94 0.25 115.58 118.93 2pfu h ASN 91 Ca 0.16 0.00 -0.02 0.00 1.21 0.00 0.00 56.30 57.65 2pfu h ASN 91 Cb 0.38 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.59 2pfu h ASN 91 CO -0.39 0.00 -0.20 0.00 -1.29 0.00 0.00 177.43 175.56 2pfu h ALA 92 N 1.81 -0.65 0.30 -0.83 0.00 0.27 0.31 119.26 120.47 2pfu h ALA 92 Ca 0.18 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 2pfu h ALA 92 Cb 0.74 0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.74 2pfu h ALA 92 CO -0.00 -0.61 -0.14 -0.07 0.00 0.00 0.00 179.25 178.42 2pfu h LEU 93 N -0.94 -0.34 -1.85 0.00 3.38 -1.04 -2.37 115.31 112.15 2pfu h LEU 93 Ca -0.06 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 2pfu h LEU 93 Cb 0.42 0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.26 2pfu h LEU 93 CO 0.09 -0.21 -0.05 0.71 0.09 0.00 0.00 178.44 179.08 2pfu h THR 94 N -0.44 0.16 -5.02 0.22 1.35 -0.66 -3.47 112.91 105.05 2pfu h THR 94 Ca -0.04 -0.47 -0.23 0.00 -0.55 0.00 0.00 66.41 65.13 2pfu h THR 94 Cb 0.33 1.39 0.16 0.00 -1.73 0.00 0.00 68.15 68.31 2pfu h THR 94 CO 0.07 0.04 -0.69 1.21 -0.25 0.00 0.00 175.52 175.90 2pfu n GLU 95 N -3.22 -3.01 -3.29 4.72 2.13 0.85 -3.11 120.64 115.71 2pfu n GLU 95 Ca -0.01 0.71 -0.23 0.00 0.66 0.00 0.00 57.16 58.30 2pfu n GLU 95 Cb 0.25 -5.15 0.06 0.00 0.27 0.00 0.00 31.44 26.87 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 -1.22 -0.53 3.11 8.31 0.00 0.16 -4.97 105.19 110.05 2pfu n GLY 96 Ca -0.12 0.19 -0.34 0.00 0.00 0.00 0.00 46.02 45.75 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 -5.99 2.08 -0.19 1.61 -0.14 -1.18 -4.93 119.74 111.01 2pfu s LYS 97 Ca 0.44 -1.56 0.14 0.00 -1.36 0.00 0.00 55.97 53.62 2pfu s LYS 97 Cb -0.19 -3.26 -0.23 0.00 -1.68 0.00 0.00 37.83 32.46 2pfu s LYS 97 CO 0.54 -0.81 0.10 1.63 -0.76 0.00 0.00 175.35 176.05 2pfu n LYS 98 N 4.51 0.68 -0.25 1.68 4.01 -1.26 -4.32 118.16 123.21 2pfu n LYS 98 Ca -0.07 0.07 0.18 0.00 -0.51 0.00 0.00 58.31 57.98 2pfu n LYS 98 Cb 0.42 -1.56 0.49 0.00 -0.51 0.00 0.00 35.03 33.87 2pfu n LYS 98 CO 0.00 0.00 0.00 0.22 -1.11 0.00 0.00 177.40 176.51 2pfu h ASP 99 N 0.00 0.45 -1.97 4.39 1.82 -1.92 -3.38 116.42 115.82 2pfu h ASP 99 Ca -0.52 0.05 -0.63 0.00 -0.39 0.00 0.00 57.03 55.54 2pfu h ASP 99 Cb 2.15 -0.04 0.05 0.00 0.68 0.00 0.00 39.33 42.18 2pfu h ASP 99 CO 0.02 0.18 0.64 0.41 -1.61 0.00 0.00 179.24 178.88 2pfu n THR 100 N -4.54 0.02 -1.91 2.25 -1.04 -1.26 -4.59 114.28 103.23 2pfu n THR 100 Ca 0.19 -0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 61.78 2pfu n THR 100 Cb 0.67 -1.20 -0.03 0.00 -1.82 0.00 0.00 70.33 67.96 2pfu n THR 100 CO 0.00 0.00 0.00 -0.89 -0.64 0.00 0.00 175.07 173.54 2pfu s THR 101 N 0.85 3.35 -0.20 12.58 2.01 -1.26 -4.77 115.64 128.20 2pfu s THR 101 Ca 0.82 0.34 -0.04 0.00 0.31 0.00 0.00 61.69 63.12 2pfu s THR 101 Cb -0.82 -3.52 -0.02 0.00 0.01 0.00 0.00 72.50 68.15 2pfu s THR 101 CO 0.43 -0.36 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.34 2pfu s ILE 102 N 7.67 3.63 -0.24 1.82 1.01 -0.99 -4.20 121.20 129.90 2pfu s ILE 102 Ca 0.83 -0.42 -0.22 0.00 0.00 0.00 0.00 60.65 60.84 2pfu s ILE 102 Cb -0.23 -2.63 -0.02 0.00 0.01 0.00 0.00 42.46 39.59 2pfu s ILE 102 CO 0.32 0.44 0.70 -0.36 0.00 0.00 0.00 174.94 176.04 2pfu s PHE 103 N 1.09 3.31 -0.56 3.97 0.40 -0.94 -0.77 117.98 124.47 2pfu s PHE 103 Ca 0.02 0.96 -0.20 0.00 -0.60 0.00 0.00 56.93 57.10 2pfu s PHE 103 Cb -0.15 -2.91 0.07 0.00 0.51 0.00 0.00 43.02 40.55 2pfu s PHE 103 CO 0.00 -0.32 0.72 0.12 0.70 0.00 0.00 175.22 176.45 2pfu s PHE 104 N 2.49 2.96 -0.39 0.36 5.36 -0.75 -1.71 117.98 126.29 2pfu s PHE 104 Ca 0.30 -0.64 -0.16 0.00 -0.96 0.00 0.00 56.93 55.47 2pfu s PHE 104 Cb -0.16 -3.84 0.01 0.00 -0.34 0.00 0.00 43.02 38.69 2pfu s PHE 104 CO 0.09 -1.23 0.37 0.50 -1.46 0.00 0.00 175.22 173.49 2pfu s ARG 105 N 2.94 3.21 -0.10 10.12 6.06 -0.75 -4.19 118.95 136.23 2pfu s ARG 105 Ca 0.16 -0.73 -0.10 0.00 -2.50 0.00 0.00 55.73 52.56 2pfu s ARG 105 Cb -0.20 -3.92 -0.05 0.00 0.06 0.00 0.00 34.95 30.85 2pfu s ARG 105 CO 0.10 -0.72 0.23 0.00 -2.50 0.00 0.00 175.30 172.42 2pfu s ALA 106 N 1.97 3.77 0.84 6.12 0.00 -1.26 -2.36 121.76 130.84 2pfu s ALA 106 Ca 0.10 -0.51 -0.12 0.00 0.00 0.00 0.00 51.96 51.44 2pfu s ALA 106 Cb -0.17 -2.16 0.10 0.00 0.00 0.00 0.00 23.12 20.89 2pfu s ALA 106 CO 0.12 0.47 1.16 -0.51 0.00 0.00 0.00 175.76 177.00 2pfu s ASP 107 N -0.71 3.50 0.34 0.00 1.11 -0.56 -4.87 116.67 115.48 2pfu s ASP 107 Ca 0.17 2.20 0.25 0.00 0.18 0.00 0.00 52.55 55.35 2pfu s ASP 107 Cb -0.13 -2.57 1.20 0.00 1.07 0.00 0.00 42.92 42.49 2pfu s ASP 107 CO 0.06 -2.72 1.75 0.11 1.18 0.00 0.00 175.17 175.55 2pfu h LYS 108 N -1.30 0.00 -1.05 8.23 1.57 -1.98 -2.24 116.57 119.80 2pfu h LYS 108 Ca -0.45 0.00 -0.42 0.00 -1.87 0.00 0.00 60.65 57.91 2pfu h LYS 108 Cb 1.27 0.00 -0.23 0.00 0.08 0.00 0.00 32.23 33.35 2pfu h LYS 108 CO 0.45 0.00 0.54 0.25 -0.57 0.00 0.00 179.45 180.12 2pfu n THR 109 N -2.36 2.80 -4.30 -0.16 -2.24 -1.26 -4.92 114.28 101.84 2pfu n THR 109 Ca -0.00 -1.65 -0.33 0.00 -2.27 0.00 0.00 64.05 59.80 2pfu n THR 109 Cb 0.13 -0.73 -0.09 0.00 -2.10 0.00 0.00 70.33 67.54 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 -2.76 4.18 0.39 2.28 1.01 -0.85 -4.54 120.40 120.11 2pfu s VAL 110 Ca 0.45 -0.54 0.08 0.00 0.00 0.00 0.00 61.98 61.96 2pfu s VAL 110 Cb 0.37 -2.85 -0.02 0.00 0.00 0.00 0.00 36.38 33.88 2pfu s VAL 110 CO 0.06 0.42 0.34 -1.81 0.00 0.00 0.00 175.10 174.11 2pfu s ASP 111 N -1.44 5.13 0.43 3.32 1.01 -1.26 -5.01 116.67 118.85 2pfu s ASP 111 Ca 0.19 -0.65 0.11 0.00 0.71 0.00 0.00 52.55 52.91 2pfu s ASP 111 Cb -0.11 -0.72 0.94 0.00 1.01 0.00 0.00 42.92 44.03 2pfu s ASP 111 CO 0.09 -0.54 2.00 0.22 0.21 0.00 0.00 175.17 177.15 2pfu h TYR 112 N 1.11 0.19 0.00 4.23 3.20 -2.00 -1.56 116.97 122.15 2pfu h TYR 112 Ca -0.43 -0.01 -0.07 0.00 3.14 0.00 0.00 58.73 61.36 2pfu h TYR 112 Cb 1.26 -0.06 -0.01 0.00 1.54 0.00 0.00 36.73 39.46 2pfu h TYR 112 CO 0.52 0.25 -0.35 0.93 -1.64 0.00 0.00 178.16 177.87 2pfu h GLU 113 N 0.19 0.00 0.06 1.82 5.08 -1.99 -2.11 114.58 117.63 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 0.22 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.47 2pfu h GLU 113 CO 0.01 0.35 -0.03 1.15 -1.00 0.00 0.00 179.01 179.49 2pfu h THR 114 N 0.00 1.23 0.00 1.13 2.02 -1.65 -2.49 112.91 113.15 2pfu h THR 114 Ca -0.00 -1.49 -0.02 0.00 0.77 0.00 0.00 66.41 65.67 2pfu h THR 114 Cb 0.71 2.14 -0.00 0.00 -1.74 0.00 0.00 68.15 69.26 2pfu h THR 114 CO 0.05 0.34 -0.08 0.17 0.37 0.00 0.00 175.52 176.37 2pfu h LEU 115 N -0.81 0.00 -0.06 2.58 8.10 -1.48 -2.30 115.31 121.34 2pfu h LEU 115 Ca -0.01 0.00 -0.21 0.00 0.11 0.00 0.00 57.88 57.77 2pfu h LEU 115 Cb 0.63 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.86 2pfu h LEU 115 CO 0.01 0.08 -0.79 -0.03 -4.11 0.00 0.00 178.44 173.61 2pfu h MET 116 N 0.00 0.64 -0.40 0.17 4.05 -1.41 -2.18 114.93 115.80 2pfu h MET 116 Ca -0.00 -0.61 0.00 0.00 -0.28 0.00 0.00 59.70 58.81 2pfu h MET 116 Cb 0.19 0.15 -0.02 0.00 -0.80 0.00 0.00 31.60 31.12 2pfu h MET 116 CO 0.01 1.22 0.26 0.87 0.23 0.00 0.00 176.91 179.50 2pfu h LYS 117 N 0.28 0.53 -0.12 0.39 1.57 -0.94 -2.41 116.57 115.88 2pfu h LYS 117 Ca -0.08 -0.04 -0.11 0.00 -1.87 0.00 0.00 60.65 58.55 2pfu h LYS 117 Cb 1.45 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 33.63 2pfu h LYS 117 CO 0.16 0.37 -0.42 -0.39 -0.57 0.00 0.00 179.45 178.60 2pfu h VAL 118 N 0.54 1.31 -0.65 0.50 -1.51 -1.55 -2.58 116.25 112.31 2pfu h VAL 118 Ca 0.15 -1.55 0.03 0.00 -1.23 0.00 0.00 66.70 64.10 2pfu h VAL 118 Cb -0.04 1.69 -0.04 0.00 -2.13 0.00 0.00 31.29 30.76 2pfu h VAL 118 CO -0.03 0.46 0.40 -0.03 -1.23 0.00 0.00 177.57 177.15 2pfu h MET 119 N 0.22 0.77 -0.19 5.19 1.85 -0.91 0.98 114.93 122.84 2pfu h MET 119 Ca 0.02 -0.05 -0.18 0.00 -0.61 0.00 0.00 59.70 58.88 2pfu h MET 119 Cb 0.84 -0.17 -0.00 0.00 0.43 0.00 0.00 31.60 32.69 2pfu h MET 119 CO 0.07 0.51 -0.62 0.22 -0.40 0.00 0.00 176.91 176.68 2pfu h ASP 120 N 0.79 0.74 0.23 1.39 3.58 -1.36 -1.94 116.42 119.85 2pfu h ASP 120 Ca 0.26 -0.43 -0.01 0.00 0.42 0.00 0.00 57.03 57.28 2pfu h ASP 120 Cb 0.03 -0.21 0.00 0.00 1.72 0.00 0.00 39.33 40.86 2pfu h ASP 120 CO -0.11 1.18 -0.11 0.74 -2.88 0.00 0.00 179.24 178.06 2pfu h THR 121 N 0.48 0.84 0.00 2.25 2.02 -1.03 -2.42 112.91 115.05 2pfu h THR 121 Ca -0.01 -0.40 -0.04 0.00 0.77 0.00 0.00 66.41 66.73 2pfu h THR 121 Cb 1.20 1.07 -0.01 0.00 -1.74 0.00 0.00 68.15 68.68 2pfu h THR 121 CO 0.12 0.09 -0.20 0.17 0.37 0.00 0.00 175.52 176.07 2pfu h LEU 122 N -0.51 0.00 -0.45 2.58 8.10 -0.88 -1.73 115.31 122.42 2pfu h LEU 122 Ca -0.03 0.00 -0.05 0.00 0.11 0.00 0.00 57.88 57.91 2pfu h LEU 122 Cb 0.38 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.58 2pfu h LEU 122 CO 0.05 0.20 0.10 0.45 -4.11 0.00 0.00 178.44 175.13 2pfu h HIS 123 N 0.00 0.76 0.00 0.17 3.86 -1.13 -2.23 115.15 116.59 2pfu h HIS 123 Ca -0.00 -0.09 -0.07 0.00 -1.16 0.00 0.00 60.37 59.05 2pfu h HIS 123 Cb 0.40 -0.21 -0.01 0.00 1.06 0.00 0.00 27.41 28.65 2pfu h HIS 123 CO 0.00 0.71 -0.32 -0.56 0.86 0.00 0.00 177.93 178.62 2pfu h GLN 124 N 0.60 0.00 -0.63 2.45 3.07 -1.11 -3.06 115.11 116.42 2pfu h GLN 124 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.88 2pfu h GLN 124 Cb 0.33 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.89 2pfu h GLN 124 CO 0.00 0.32 0.00 0.00 0.09 0.00 0.00 178.83 179.24 2pfu n ALA 125 N -2.20 3.00 0.00 0.06 0.00 -0.68 -5.02 120.51 115.67 2pfu n ALA 125 Ca 0.02 -1.04 0.00 0.00 0.00 0.00 0.00 53.44 52.42 2pfu n ALA 125 Cb 0.61 -1.03 0.00 0.00 0.00 0.00 0.00 19.45 19.02 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 1.24 2.94 0.00 0.00 -0.86 -5.00 105.19 104.23 2pfu n GLY 126 Ca 0.17 -0.97 -0.02 0.00 0.00 0.00 0.00 46.02 45.19 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 3.36 -2.39 0.43 1.61 4.01 -1.25 -4.19 117.16 118.74 2pfu n TYR 127 Ca 0.00 1.05 0.08 0.00 -0.16 0.00 0.00 57.90 58.86 2pfu n TYR 127 Cb 0.00 -2.77 0.10 0.00 -0.31 0.00 0.00 39.34 36.36 2pfu n TYR 127 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 2pfu n LEU 128 N 0.84 2.55 -3.26 7.72 4.77 -1.26 -4.70 117.00 123.66 2pfu n LEU 128 Ca 0.00 -1.25 -0.24 0.00 -0.03 0.00 0.00 56.01 54.49 2pfu n LEU 128 Cb 0.25 -0.08 -0.08 0.00 -2.33 0.00 0.00 43.42 41.18 2pfu n LEU 128 CO 0.28 0.52 -0.29 0.29 -1.33 0.00 0.00 177.39 176.86 2pfu n LYS 129 N 0.89 0.46 -3.81 3.23 5.02 -1.26 -5.06 118.16 117.62 2pfu n LYS 129 Ca 0.11 -3.13 -0.37 0.00 -2.02 0.00 0.00 58.31 52.91 2pfu n LYS 129 Cb 0.42 -1.44 -0.13 0.00 -0.02 0.00 0.00 35.03 33.86 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 -0.49 3.42 0.40 -0.18 -1.09 -1.26 -2.35 121.20 119.65 2pfu s ILE 130 Ca 0.34 -1.32 -0.25 0.00 -2.23 0.00 0.00 60.65 57.19 2pfu s ILE 130 Cb 0.11 -2.99 -0.09 0.00 -1.58 0.00 0.00 42.46 37.91 2pfu s ILE 130 CO -0.15 -0.20 1.13 -0.83 -1.23 0.00 0.00 174.94 173.66 2pfu s GLY 131 N 1.40 2.84 -0.60 6.18 0.00 0.05 -4.90 107.32 112.29 2pfu s GLY 131 Ca -0.02 0.89 -0.10 0.00 0.00 0.00 0.00 44.72 45.48 2pfu s GLY 131 CO 0.01 1.38 0.49 1.08 0.00 0.00 0.00 173.10 176.06 2pfu s LEU 132 N -2.52 5.96 0.48 0.66 1.43 -1.26 -1.82 118.68 121.62 2pfu s LEU 132 Ca 0.57 -2.24 -0.24 0.00 -1.03 0.00 0.00 54.13 51.19 2pfu s LEU 132 Cb -0.28 -2.07 -0.07 0.00 0.03 0.00 0.00 46.19 43.80 2pfu s LEU 132 CO 0.35 -0.64 1.36 0.55 0.23 0.00 0.00 176.35 178.20 2pfu n VAL 133 N 4.50 3.09 -1.96 -1.59 3.14 -1.26 -4.27 118.33 119.98 2pfu n VAL 133 Ca -0.01 -0.50 -0.03 0.00 -2.96 0.00 0.00 64.34 60.85 2pfu n VAL 133 Cb 0.42 -1.70 0.00 0.00 -1.06 0.00 0.00 33.84 31.50 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 0.71 -1.11 2.41 7.55 0.00 -1.26 -4.86 105.19 108.64 2pfu n GLY 134 Ca 0.07 0.33 -0.35 0.00 0.00 0.00 0.00 46.02 46.08 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 -0.37 3.23 -2.68 1.61 1.02 -1.26 -4.31 120.64 117.87 2pfu n GLU 135 Ca 0.04 -2.02 -0.04 0.00 -0.02 0.00 0.00 57.16 55.12 2pfu n GLU 135 Cb 0.14 -2.73 0.05 0.00 -0.02 0.00 0.00 31.44 28.88 2pfu n GLU 135 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 2pfu n GLU 136 N 3.87 0.19 -3.80 3.49 2.13 -1.26 -5.16 120.64 120.10 2pfu n GLU 136 Ca 0.69 -0.93 -0.33 0.00 0.66 0.00 0.00 57.16 57.25 2pfu n GLU 136 Cb 0.21 -0.22 -0.05 0.00 0.27 0.00 0.00 31.44 31.66 2pfu n GLU 136 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 2pfu s THR 137 N 0.69 5.31 -0.30 6.31 2.01 -1.26 -5.09 115.64 123.31 2pfu s THR 137 Ca 0.25 -0.07 -0.17 0.00 0.31 0.00 0.00 61.69 62.02 2pfu s THR 137 Cb 0.15 -3.60 0.20 0.00 0.01 0.00 0.00 72.50 69.27 2pfu s THR 137 CO -0.10 0.21 1.25 0.00 -0.69 0.00 0.00 174.62 175.29 2pfu s ALA 138 N -1.45 -2.78 -0.29 7.40 0.00 -1.26 -5.17 121.76 118.20 2pfu s ALA 138 Ca 0.33 1.95 -0.14 0.00 0.00 0.00 0.00 51.96 54.10 2pfu s ALA 138 Cb -0.13 -2.04 0.14 0.00 0.00 0.00 0.00 23.12 21.09 2pfu s ALA 138 CO 0.22 -0.46 0.85 0.21 0.00 0.00 0.00 175.76 176.59 2pfu s LYS 139 N 1.27 0.46 -0.29 0.00 2.47 -1.26 -5.16 119.74 117.23 2pfu s LYS 139 Ca -0.06 0.97 -0.16 0.00 -1.56 0.00 0.00 55.97 55.16 2pfu s LYS 139 Cb -0.02 0.39 0.17 0.00 -1.46 0.00 0.00 37.83 36.91 2pfu s LYS 139 CO -0.11 -0.13 1.05 0.00 0.16 0.00 0.00 175.35 176.32 2pfu s ALA 140 N 2.11 -2.55 0.00 3.13 0.00 -1.26 -5.15 121.76 118.04 2pfu s ALA 140 Ca -0.06 2.09 0.00 0.00 0.00 0.00 0.00 51.96 53.99 2pfu s ALA 140 Cb -0.07 -1.91 0.00 0.00 0.00 0.00 0.00 23.12 21.15 2pfu s ALA 140 CO -0.18 -0.57 0.00 1.17 0.00 0.00 0.00 175.76 176.18