#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 -0.13 0.35 7.83 -1.08 -1.26 -5.19 116.67 117.19 2pfu s ASP 44 Ca 0.00 0.17 -0.06 0.00 -0.52 0.00 0.00 52.55 52.14 2pfu s ASP 44 Cb 0.00 0.15 0.02 0.00 -1.46 0.00 0.00 42.92 41.62 2pfu s ASP 44 CO 0.00 -0.10 0.56 0.68 0.52 0.00 0.00 175.17 176.83 2pfu s VAL 45 N -0.74 0.00 -0.29 1.11 -7.23 -1.26 -5.18 120.40 106.82 2pfu s VAL 45 Ca 0.06 -1.44 -0.16 0.00 -1.81 0.00 0.00 61.98 58.63 2pfu s VAL 45 Cb -0.02 -2.69 0.15 0.00 0.56 0.00 0.00 36.38 34.38 2pfu s VAL 45 CO -0.08 0.00 0.97 -0.75 -0.31 0.00 0.00 175.10 174.94 2pfu s LYS 46 N -2.89 0.36 -0.13 4.82 2.20 -1.26 -5.16 119.74 117.69 2pfu s LYS 46 Ca 0.26 0.68 0.02 0.00 -0.36 0.00 0.00 55.97 56.58 2pfu s LYS 46 Cb -0.02 0.16 0.01 0.00 -1.51 0.00 0.00 37.83 36.47 2pfu s LYS 46 CO 0.18 -0.09 -0.20 0.14 -0.36 0.00 0.00 175.35 175.02 2pfu s VAL 47 N 1.59 1.88 -0.43 4.02 -7.23 -1.26 -5.06 120.40 113.91 2pfu s VAL 47 Ca -0.08 -0.88 0.06 0.00 -1.81 0.00 0.00 61.98 59.28 2pfu s VAL 47 Cb -0.04 -1.67 0.18 0.00 0.56 0.00 0.00 36.38 35.40 2pfu s VAL 47 CO -0.15 0.52 0.57 0.20 -0.31 0.00 0.00 175.10 175.92 2pfu s ASN 48 N 0.81 -0.66 -0.72 4.85 -0.87 -1.26 -5.06 114.94 112.03 2pfu s ASN 48 Ca -0.08 -1.35 0.04 0.00 -1.57 0.00 0.00 52.86 49.90 2pfu s ASN 48 Cb -0.16 1.45 0.24 0.00 -0.02 0.00 0.00 41.25 42.76 2pfu s ASN 48 CO -0.01 -0.16 0.80 0.18 -2.57 0.00 0.00 177.10 175.34 2pfu n LEU 49 N 3.93 4.00 -4.77 0.60 4.77 -1.26 -5.08 117.00 119.19 2pfu n LEU 49 Ca 0.14 -5.36 -0.34 0.00 -0.03 0.00 0.00 56.01 50.41 2pfu n LEU 49 Cb 0.53 -0.79 0.02 0.00 -2.33 0.00 0.00 43.42 40.85 2pfu n LEU 49 CO 0.03 1.93 0.77 -2.16 -1.33 0.00 0.00 177.39 176.63 2pfu s PRO 50 N -2.29 3.17 -0.30 3.23 0.04 -1.26 -5.05 135.00 132.54 2pfu s PRO 50 Ca 0.36 1.53 -0.16 0.00 0.04 0.00 0.00 61.00 62.76 2pfu s PRO 50 Cb 0.09 -1.99 0.18 0.00 0.04 0.00 0.00 34.50 32.82 2pfu s PRO 50 CO -0.03 -0.98 1.13 0.00 0.04 0.00 0.00 177.00 177.15 2pfu s ALA 51 N -1.97 -2.69 0.16 8.56 0.00 -1.26 -5.18 121.76 119.37 2pfu s ALA 51 Ca 0.71 2.02 -0.19 0.00 0.00 0.00 0.00 51.96 54.50 2pfu s ALA 51 Cb -0.23 -1.98 0.04 0.00 0.00 0.00 0.00 23.12 20.95 2pfu s ALA 51 CO 0.32 -0.59 0.50 -1.54 0.00 0.00 0.00 175.76 174.44 2pfu s SER 52 N 1.63 -0.34 0.13 0.00 1.04 -1.26 -5.18 113.70 109.72 2pfu s SER 52 Ca -0.05 -0.28 0.05 0.00 0.48 0.00 0.00 55.95 56.15 2pfu s SER 52 Cb -0.03 0.54 -0.04 0.00 0.10 0.00 0.00 66.02 66.59 2pfu s SER 52 CO -0.14 -0.95 -0.12 0.28 0.98 0.00 0.00 173.24 173.28 2pfu s THR 53 N -3.81 1.23 -0.29 2.02 -1.32 -1.26 -5.15 115.64 107.06 2pfu s THR 53 Ca 0.04 -1.80 -0.23 0.00 -1.21 0.00 0.00 61.69 58.49 2pfu s THR 53 Cb 0.00 -1.59 0.15 0.00 -1.51 0.00 0.00 72.50 69.56 2pfu s THR 53 CO -0.09 -0.53 1.15 -0.55 -2.21 0.00 0.00 174.62 172.39 2pfu s SER 54 N -2.65 -0.32 0.26 8.08 0.15 -1.26 -5.18 113.70 112.78 2pfu s SER 54 Ca 0.10 0.59 0.09 0.00 0.70 0.00 0.00 55.95 57.44 2pfu s SER 54 Cb -0.03 0.72 -0.04 0.00 -1.71 0.00 0.00 66.02 64.96 2pfu s SER 54 CO 0.02 -0.10 -0.01 0.42 1.20 0.00 0.00 173.24 174.77 2pfu s THR 55 N 0.40 3.44 0.80 6.45 -4.23 -1.26 -5.13 115.64 116.12 2pfu s THR 55 Ca 0.02 -1.90 -0.11 0.00 -1.18 0.00 0.00 61.69 58.52 2pfu s THR 55 Cb -0.05 -2.83 0.08 0.00 1.34 0.00 0.00 72.50 71.04 2pfu s THR 55 CO -0.11 -0.36 1.09 -2.16 -0.54 0.00 0.00 174.62 172.55 2pfu s PRO 56 N -3.63 1.99 0.05 3.99 0.04 -1.26 -5.08 135.00 131.11 2pfu s PRO 56 Ca 0.31 1.08 -0.03 0.00 0.04 0.00 0.00 61.00 62.40 2pfu s PRO 56 Cb -0.07 -1.87 -0.03 0.00 0.04 0.00 0.00 34.50 32.57 2pfu s PRO 56 CO 0.20 -1.80 0.02 1.14 0.04 0.00 0.00 177.00 176.60 2pfu s GLN 57 N -4.91 0.59 0.33 4.56 0.00 -1.26 -5.15 119.66 113.82 2pfu s GLN 57 Ca 0.62 -1.01 -0.28 0.00 -0.00 0.00 0.00 55.36 54.69 2pfu s GLN 57 Cb -0.17 0.22 -0.10 0.00 0.00 0.00 0.00 33.01 32.96 2pfu s GLN 57 CO 0.56 -0.13 1.22 -1.25 0.00 0.00 0.00 175.29 175.69 2pfu s PRO 58 N -3.30 4.38 0.02 9.60 0.04 -1.26 -5.05 135.00 139.42 2pfu s PRO 58 Ca 0.01 2.02 0.06 0.00 0.04 0.00 0.00 61.00 63.14 2pfu s PRO 58 Cb 0.03 -3.03 -0.02 0.00 0.04 0.00 0.00 34.50 31.53 2pfu s PRO 58 CO -0.08 -0.10 -0.19 -0.98 0.04 0.00 0.00 177.00 175.70 2pfu s ARG 59 N -1.79 1.34 1.18 4.56 1.70 -1.26 -5.15 118.95 119.52 2pfu s ARG 59 Ca 0.49 -0.81 -0.18 0.00 -0.47 0.00 0.00 55.73 54.76 2pfu s ARG 59 Cb -0.36 -1.38 0.27 0.00 -0.57 0.00 0.00 34.95 32.92 2pfu s ARG 59 CO 0.47 0.36 1.11 -1.25 -1.08 0.00 0.00 175.30 174.90 2pfu s PRO 60 N -0.90 -1.01 -0.20 3.89 0.04 -1.26 -5.04 135.00 130.51 2pfu s PRO 60 Ca 0.06 0.01 -0.04 0.00 0.04 0.00 0.00 61.00 61.07 2pfu s PRO 60 Cb -0.08 -1.61 -0.01 0.00 0.04 0.00 0.00 34.50 32.83 2pfu s PRO 60 CO 0.01 -3.59 -0.04 -1.21 0.04 0.00 0.00 177.00 172.21 2pfu s GLU 61 N -5.34 3.46 0.28 4.56 2.02 -1.26 -5.11 118.70 117.31 2pfu s GLU 61 Ca 0.70 -0.60 0.10 0.00 0.02 0.00 0.00 54.97 55.19 2pfu s GLU 61 Cb -0.11 -2.99 -0.05 0.00 0.10 0.00 0.00 34.13 31.09 2pfu s GLU 61 CO 0.56 -0.08 -0.03 0.15 0.02 0.00 0.00 175.26 175.88 2pfu s LYS 62 N 1.19 2.18 0.74 1.61 3.01 -1.26 -5.13 119.74 122.09 2pfu s LYS 62 Ca 0.02 -1.51 -0.12 0.00 -1.01 0.00 0.00 55.97 53.36 2pfu s LYS 62 Cb -0.14 -2.08 0.04 0.00 -1.01 0.00 0.00 37.83 34.64 2pfu s LYS 62 CO -0.01 0.33 1.10 -1.25 0.51 0.00 0.00 175.35 176.03 2pfu s PRO 63 N -3.66 2.39 -0.22 -1.68 0.04 -1.26 -5.00 135.00 125.60 2pfu s PRO 63 Ca 0.32 1.23 -0.21 0.00 0.04 0.00 0.00 61.00 62.38 2pfu s PRO 63 Cb -0.05 -1.91 -0.02 0.00 0.04 0.00 0.00 34.50 32.55 2pfu s PRO 63 CO 0.19 -1.55 0.63 0.08 0.04 0.00 0.00 177.00 176.39 2pfu s VAL 64 N -2.76 5.00 -0.12 -0.36 1.01 -1.26 -5.05 120.40 116.87 2pfu s VAL 64 Ca 0.63 1.17 0.01 0.00 0.00 0.00 0.00 61.98 63.78 2pfu s VAL 64 Cb -0.18 -3.94 0.02 0.00 0.00 0.00 0.00 36.38 32.28 2pfu s VAL 64 CO 0.52 0.07 -0.13 -0.47 0.00 0.00 0.00 175.10 175.10 2pfu s TYR 65 N 2.20 1.84 -0.00 5.22 6.14 -1.26 -2.27 117.35 129.21 2pfu s TYR 65 Ca 0.28 -0.92 -0.07 0.00 0.64 0.00 0.00 57.07 56.99 2pfu s TYR 65 Cb -0.16 -1.39 -0.05 0.00 0.42 0.00 0.00 41.96 40.79 2pfu s TYR 65 CO 0.09 -0.52 0.27 -0.51 0.64 0.00 0.00 175.55 175.52 2pfu s LEU 66 N 1.29 4.38 -0.09 6.97 1.43 -0.60 -4.86 118.68 127.20 2pfu s LEU 66 Ca -0.01 0.59 -0.00 0.00 -1.03 0.00 0.00 54.13 53.67 2pfu s LEU 66 Cb -0.14 -2.62 0.02 0.00 0.03 0.00 0.00 46.19 43.49 2pfu s LEU 66 CO -0.05 0.27 -0.05 -0.44 0.23 0.00 0.00 176.35 176.30 2pfu s SER 67 N -1.60 1.85 -0.04 2.29 0.01 -1.25 -2.07 113.70 112.89 2pfu s SER 67 Ca 0.26 -0.22 0.04 0.00 1.31 0.00 0.00 55.95 57.34 2pfu s SER 67 Cb -0.13 -0.68 -0.00 0.00 0.21 0.00 0.00 66.02 65.42 2pfu s SER 67 CO 0.15 -0.13 -0.16 0.68 0.41 0.00 0.00 173.24 174.19 2pfu s VAL 68 N 1.65 1.34 0.36 3.43 -7.23 -0.09 -0.10 120.40 119.76 2pfu s VAL 68 Ca 0.02 -0.66 0.05 0.00 -1.81 0.00 0.00 61.98 59.58 2pfu s VAL 68 Cb -0.13 -1.16 -0.03 0.00 0.56 0.00 0.00 36.38 35.62 2pfu s VAL 68 CO -0.06 0.39 0.19 -1.59 -0.31 0.00 0.00 175.10 173.72 2pfu s LYS 69 N 0.13 1.82 0.00 4.82 -2.85 -0.49 -1.10 119.74 122.07 2pfu s LYS 69 Ca -0.05 -2.08 0.00 0.00 -1.00 0.00 0.00 55.97 52.84 2pfu s LYS 69 Cb -0.12 -0.20 0.00 0.00 -2.06 0.00 0.00 37.83 35.46 2pfu s LYS 69 CO 0.02 -0.54 0.00 0.00 0.10 0.00 0.00 175.35 174.94 2pfu n ALA 70 N -0.76 0.00 0.00 0.59 0.00 -1.26 -2.44 120.51 116.64 2pfu n ALA 70 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 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 2.52 0.00 -1.75 0.00 2.03 -1.26 -4.99 116.55 113.09 2pfu n ASP 71 Ca 0.00 0.00 -0.04 0.00 0.52 0.00 0.00 54.79 55.27 2pfu n ASP 71 Cb 0.00 0.05 0.03 0.00 -0.72 0.00 0.00 41.12 40.48 2pfu n ASP 71 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 2pfu n ASN 72 N -1.61 -1.14 -4.43 1.67 5.15 -1.19 -4.97 115.26 108.73 2pfu n ASN 72 Ca 0.00 -2.00 -0.39 0.00 -0.60 0.00 0.00 54.58 51.59 2pfu n ASN 72 Cb 0.00 0.46 -0.12 0.00 -0.53 0.00 0.00 39.78 39.59 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 -0.99 5.59 0.15 1.20 1.04 -1.02 -4.32 113.70 115.35 2pfu s SER 73 Ca 0.04 -0.62 -0.25 0.00 0.48 0.00 0.00 55.95 55.60 2pfu s SER 73 Cb 0.20 -2.01 -0.08 0.00 0.10 0.00 0.00 66.02 64.24 2pfu s SER 73 CO -0.06 -0.23 0.78 -0.04 0.98 0.00 0.00 173.24 174.67 2pfu s MET 74 N 1.60 4.57 -0.33 4.02 -1.94 -1.23 -1.39 119.30 124.59 2pfu s MET 74 Ca 0.04 1.16 0.01 0.00 -1.71 0.00 0.00 55.69 55.19 2pfu s MET 74 Cb -0.17 -3.28 0.14 0.00 2.01 0.00 0.00 34.83 33.53 2pfu s MET 74 CO 0.06 0.52 0.31 0.12 -0.01 0.00 0.00 175.02 176.03 2pfu s PHE 75 N -0.97 -0.21 0.59 -0.03 2.19 0.85 -2.41 117.98 118.00 2pfu s PHE 75 Ca 0.36 -0.66 -0.10 0.00 0.33 0.00 0.00 56.93 56.87 2pfu s PHE 75 Cb -0.23 -0.51 -0.04 0.00 -1.31 0.00 0.00 43.02 40.93 2pfu s PHE 75 CO 0.26 -0.93 0.99 0.42 1.83 0.00 0.00 175.22 177.79 2pfu s ILE 76 N 1.80 4.74 -0.66 3.12 -1.09 -0.76 -4.42 121.20 123.93 2pfu s ILE 76 Ca 0.14 0.78 -0.29 0.00 -2.23 0.00 0.00 60.65 59.05 2pfu s ILE 76 Cb -0.16 -3.86 -0.13 0.00 -1.58 0.00 0.00 42.46 36.73 2pfu s ILE 76 CO -0.17 -1.08 2.50 0.61 -1.23 0.00 0.00 174.94 175.57 2pfu n GLY 77 N -2.61 -0.03 2.45 6.18 0.00 -1.26 -0.15 105.19 109.77 2pfu n GLY 77 Ca 0.05 0.86 -0.17 0.00 0.00 0.00 0.00 46.02 46.76 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 13.51 -4.98 -3.11 1.61 4.05 -1.26 -4.91 115.26 120.16 2pfu n ASN 78 Ca 0.48 0.32 -0.19 0.00 0.45 0.00 0.00 54.58 55.64 2pfu n ASN 78 Cb 0.34 -3.98 -0.05 0.00 1.23 0.00 0.00 39.78 37.33 2pfu n ASN 78 CO 0.00 0.00 0.00 0.47 -3.05 0.00 0.00 177.26 174.68 2pfu n ASP 79 N -0.79 -1.30 -4.77 1.20 9.92 0.79 -5.14 116.55 116.46 2pfu n ASP 79 Ca -0.17 -2.71 -0.39 0.00 -0.53 0.00 0.00 54.79 50.98 2pfu n ASP 79 Cb 0.57 0.27 -0.02 0.00 -0.64 0.00 0.00 41.12 41.30 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 -0.01 4.17 0.32 -0.24 0.04 -1.25 -1.83 135.00 136.20 2pfu s PRO 80 Ca 0.33 1.94 -0.02 0.00 0.04 0.00 0.00 61.00 63.29 2pfu s PRO 80 Cb 0.10 -2.82 0.01 0.00 0.04 0.00 0.00 34.50 31.82 2pfu s PRO 80 CO -0.15 -0.25 0.45 1.33 0.04 0.00 0.00 177.00 178.42 2pfu n VAL 81 N 0.35 0.00 -4.52 -0.36 0.24 -1.01 -4.89 118.33 108.14 2pfu n VAL 81 Ca 0.03 -1.65 -0.24 0.00 -2.04 0.00 0.00 64.34 60.43 2pfu n VAL 81 Cb 0.45 1.01 -0.10 0.00 -1.47 0.00 0.00 33.84 33.73 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 -2.79 1.32 -0.91 3.34 2.01 -1.26 -3.50 115.64 113.85 2pfu s THR 82 Ca 0.27 -2.00 0.16 0.00 0.31 0.00 0.00 61.69 60.43 2pfu s THR 82 Cb -0.01 -2.75 0.15 0.00 0.01 0.00 0.00 72.50 69.90 2pfu s THR 82 CO 0.19 0.00 1.52 -0.67 -0.69 0.00 0.00 174.62 174.97 2pfu n ASP 83 N -0.87 0.12 -0.01 3.53 2.03 -1.26 -0.09 116.55 120.01 2pfu n ASP 83 Ca -0.05 0.53 -0.19 0.00 0.52 0.00 0.00 54.79 55.61 2pfu n ASP 83 Cb 0.67 -0.55 -0.14 0.00 -0.72 0.00 0.00 41.12 40.37 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 -1.63 0.73 -0.41 -0.67 2.13 -1.26 -4.23 120.64 115.31 2pfu n GLU 84 Ca 0.03 0.25 0.08 0.00 0.66 0.00 0.00 57.16 58.19 2pfu n GLU 84 Cb 0.19 -1.71 0.26 0.00 0.27 0.00 0.00 31.44 30.45 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 -3.38 1.63 0.18 6.31 5.66 -1.09 -4.52 114.28 119.08 2pfu n THR 85 Ca -0.30 -1.31 0.05 0.00 -3.05 0.00 0.00 64.05 59.44 2pfu n THR 85 Cb 1.05 0.17 0.49 0.00 -1.55 0.00 0.00 70.33 70.49 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 2.74 0.13 0.01 1.09 -1.53 -0.67 -1.93 114.93 114.77 2pfu h MET 86 Ca 0.00 -0.02 -0.02 0.00 -3.44 0.00 0.00 59.70 56.22 2pfu h MET 86 Cb 1.18 -0.02 0.00 0.00 -0.55 0.00 0.00 31.60 32.21 2pfu h MET 86 CO 0.14 0.21 -0.08 0.82 0.14 0.00 0.00 176.91 178.14 2pfu h ILE 87 N 0.13 1.68 -0.57 1.77 1.08 -1.85 -2.62 117.51 117.14 2pfu h ILE 87 Ca 0.03 -2.12 0.09 0.00 -0.39 0.00 0.00 64.86 62.47 2pfu h ILE 87 Cb 0.21 3.11 -0.07 0.00 -3.07 0.00 0.00 36.82 37.00 2pfu h ILE 87 CO 0.01 0.56 0.19 0.71 -0.69 0.00 0.00 178.15 178.93 2pfu h THR 88 N -0.81 0.76 0.31 -0.27 1.35 -1.82 0.22 112.91 112.65 2pfu h THR 88 Ca -0.01 -0.12 -0.02 0.00 -0.55 0.00 0.00 66.41 65.71 2pfu h THR 88 Cb 0.96 0.37 0.00 0.00 -1.73 0.00 0.00 68.15 67.75 2pfu h THR 88 CO 0.02 0.07 -0.15 0.00 -0.25 0.00 0.00 175.52 175.20 2pfu h ALA 89 N 1.40 -0.41 -0.02 6.62 0.00 -1.47 -1.72 119.26 123.66 2pfu h ALA 89 Ca 0.29 -0.17 0.03 0.00 0.00 0.00 0.00 54.91 55.07 2pfu h ALA 89 Cb 0.36 0.16 -0.05 0.00 0.00 0.00 0.00 17.79 18.26 2pfu h ALA 89 CO -0.30 -0.61 -0.26 -0.07 0.00 0.00 0.00 179.25 178.01 2pfu h LEU 90 N -0.66 -0.76 -2.01 0.00 3.38 -1.15 -0.33 115.31 113.78 2pfu h LEU 90 Ca -0.04 0.11 0.09 0.00 0.09 0.00 0.00 57.88 58.12 2pfu h LEU 90 Cb 0.47 0.32 -0.01 0.00 0.09 0.00 0.00 40.66 41.52 2pfu h LEU 90 CO 0.07 -0.32 0.22 -1.13 0.09 0.00 0.00 178.44 177.37 2pfu h ASN 91 N -0.38 0.00 0.46 -0.43 -1.24 -0.61 0.25 115.58 113.63 2pfu h ASN 91 Ca 0.07 0.00 -0.02 0.00 0.71 0.00 0.00 56.30 57.06 2pfu h ASN 91 Cb 0.48 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.53 2pfu h ASN 91 CO -0.24 0.00 -0.22 0.00 -1.29 0.00 0.00 177.43 175.68 2pfu h ALA 92 N 1.84 -0.74 0.29 1.57 0.00 -0.14 0.29 119.26 122.37 2pfu h ALA 92 Ca 0.14 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 2pfu h ALA 92 Cb 0.59 0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.62 2pfu h ALA 92 CO -0.00 -0.70 -0.14 -0.07 0.00 0.00 0.00 179.25 178.35 2pfu h LEU 93 N -0.96 -0.32 -2.08 0.00 3.38 -1.00 -2.52 115.31 111.80 2pfu h LEU 93 Ca -0.06 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 57.84 2pfu h LEU 93 Cb 0.48 0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.31 2pfu h LEU 93 CO 0.10 -0.14 -0.04 0.71 0.09 0.00 0.00 178.44 179.16 2pfu h THR 94 N -0.49 0.17 -5.02 0.22 1.35 -0.65 -3.47 112.91 105.03 2pfu h THR 94 Ca -0.04 -0.37 -0.28 0.00 -0.55 0.00 0.00 66.41 65.17 2pfu h THR 94 Cb 0.37 1.31 0.14 0.00 -1.73 0.00 0.00 68.15 68.23 2pfu h THR 94 CO 0.06 0.04 -0.63 1.21 -0.25 0.00 0.00 175.52 175.96 2pfu n GLU 95 N -3.25 -5.64 -3.39 4.72 2.13 0.86 -2.86 120.64 113.20 2pfu n GLU 95 Ca -0.01 0.70 -0.22 0.00 0.66 0.00 0.00 57.16 58.29 2pfu n GLU 95 Cb 0.21 -5.29 0.06 0.00 0.27 0.00 0.00 31.44 26.70 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 -1.20 -0.44 3.11 8.31 0.00 -0.20 -4.98 105.19 109.79 2pfu n GLY 96 Ca -0.21 0.16 -0.34 0.00 0.00 0.00 0.00 46.02 45.64 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 -6.08 2.09 0.09 1.61 -0.14 -1.14 -4.94 119.74 111.23 2pfu s LYS 97 Ca 0.48 -1.56 0.17 0.00 -1.36 0.00 0.00 55.97 53.71 2pfu s LYS 97 Cb -0.21 -3.27 -0.11 0.00 -1.68 0.00 0.00 37.83 32.56 2pfu s LYS 97 CO 0.60 -0.81 0.88 0.87 -0.76 0.00 0.00 175.35 176.13 2pfu h LYS 98 N 7.90 0.00 -0.94 1.68 6.56 -1.93 -3.35 116.57 126.48 2pfu h LYS 98 Ca -0.15 0.00 0.17 0.00 -1.06 0.00 0.00 60.65 59.61 2pfu h LYS 98 Cb 1.05 0.00 -0.10 0.00 -0.57 0.00 0.00 32.23 32.60 2pfu h LYS 98 CO 0.57 0.26 0.54 -0.44 -2.06 0.00 0.00 179.45 178.31 2pfu h ASP 99 N 0.00 0.68 -1.60 0.86 5.19 -1.92 -3.41 116.42 116.22 2pfu h ASP 99 Ca -0.13 0.09 -0.65 0.00 -0.62 0.00 0.00 57.03 55.72 2pfu h ASP 99 Cb 1.50 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 40.99 2pfu h ASP 99 CO 0.04 0.26 1.27 0.41 -3.12 0.00 0.00 179.24 178.10 2pfu n THR 100 N -4.81 0.36 -1.54 0.35 -1.04 -1.26 -4.81 114.28 101.54 2pfu n THR 100 Ca 0.21 -0.22 -0.40 0.00 -2.04 0.00 0.00 64.05 61.59 2pfu n THR 100 Cb 0.51 -1.83 -0.05 0.00 -1.82 0.00 0.00 70.33 67.14 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 6.33 0.07 -3.40 12.58 -1.04 -1.26 -4.89 114.28 122.68 2pfu n THR 101 Ca 0.32 -0.57 -0.39 0.00 -2.04 0.00 0.00 64.05 61.37 2pfu n THR 101 Cb 0.28 -2.37 -0.09 0.00 -1.82 0.00 0.00 70.33 66.32 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 10.24 5.18 -0.16 12.58 1.09 -0.95 -4.27 121.20 144.91 2pfu s ILE 102 Ca 1.04 0.54 -0.25 0.00 -1.10 0.00 0.00 60.65 60.88 2pfu s ILE 102 Cb -0.41 -3.69 -0.02 0.00 -1.06 0.00 0.00 42.46 37.28 2pfu s ILE 102 CO 0.34 0.16 0.80 -0.36 -0.10 0.00 0.00 174.94 175.77 2pfu s PHE 103 N 2.05 3.44 -0.56 3.97 0.40 -0.96 -0.09 117.98 126.22 2pfu s PHE 103 Ca 0.14 1.22 -0.20 0.00 -0.60 0.00 0.00 56.93 57.50 2pfu s PHE 103 Cb -0.16 -2.97 0.07 0.00 0.51 0.00 0.00 43.02 40.48 2pfu s PHE 103 CO 0.10 -0.19 0.73 0.12 0.70 0.00 0.00 175.22 176.68 2pfu s PHE 104 N 1.94 2.95 -0.31 0.36 5.36 -0.43 -1.56 117.98 126.30 2pfu s PHE 104 Ca 0.37 -0.65 -0.05 0.00 -0.96 0.00 0.00 56.93 55.65 2pfu s PHE 104 Cb -0.17 -3.86 0.03 0.00 -0.34 0.00 0.00 43.02 38.68 2pfu s PHE 104 CO 0.13 -1.24 0.05 0.50 -1.46 0.00 0.00 175.22 173.20 2pfu s ARG 105 N 2.97 2.72 0.35 10.12 3.52 -0.88 -4.11 118.95 133.64 2pfu s ARG 105 Ca 0.16 -1.09 0.04 0.00 -0.13 0.00 0.00 55.73 54.71 2pfu s ARG 105 Cb -0.20 -3.31 -0.07 0.00 -1.56 0.00 0.00 34.95 29.81 2pfu s ARG 105 CO 0.10 -0.57 0.05 0.00 -0.81 0.00 0.00 175.30 174.08 2pfu s ALA 106 N 1.38 2.57 0.88 6.12 0.00 -1.26 -0.92 121.76 130.54 2pfu s ALA 106 Ca -0.01 -2.06 -0.14 0.00 0.00 0.00 0.00 51.96 49.75 2pfu s ALA 106 Cb -0.19 0.55 0.01 0.00 0.00 0.00 0.00 23.12 23.50 2pfu s ALA 106 CO 0.01 -0.27 0.45 -0.40 0.00 0.00 0.00 175.76 175.55 2pfu n ASP 107 N -0.77 -1.79 0.00 0.00 5.68 -0.26 -4.85 116.55 114.56 2pfu n ASP 107 Ca -0.03 0.41 0.11 0.00 -0.50 0.00 0.00 54.79 54.78 2pfu n ASP 107 Cb 0.67 -1.21 0.54 0.00 -1.14 0.00 0.00 41.12 39.98 2pfu n ASP 107 CO 0.00 0.00 0.00 2.29 -1.33 0.00 0.00 177.20 178.16 2pfu n LYS 108 N -1.42 0.24 -0.98 0.11 2.85 -1.26 -3.13 118.16 114.58 2pfu n LYS 108 Ca 0.08 0.09 -0.20 0.00 -1.05 0.00 0.00 58.31 57.22 2pfu n LYS 108 Cb 0.52 -1.50 0.12 0.00 -0.65 0.00 0.00 35.03 33.53 2pfu n LYS 108 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 177.40 177.60 2pfu n THR 109 N -1.34 2.81 -1.59 0.58 -2.24 -1.26 -4.99 114.28 106.24 2pfu n THR 109 Ca 0.09 -1.65 -0.43 0.00 -2.27 0.00 0.00 64.05 59.79 2pfu n THR 109 Cb 0.20 -0.73 0.00 0.00 -2.10 0.00 0.00 70.33 67.70 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 -0.67 2.19 -4.48 2.28 0.31 -1.18 -5.00 118.33 111.78 2pfu n VAL 110 Ca 0.46 -0.50 -0.26 0.00 -0.01 0.00 0.00 64.34 64.03 2pfu n VAL 110 Cb 1.23 -1.07 -0.13 0.00 -0.91 0.00 0.00 33.84 32.96 2pfu n VAL 110 CO 0.00 0.00 0.00 -1.81 -1.32 0.00 0.00 176.83 173.70 2pfu s ASP 111 N -0.67 2.81 0.34 4.52 1.01 -1.26 -5.03 116.67 118.39 2pfu s ASP 111 Ca 0.61 -0.65 0.06 0.00 0.71 0.00 0.00 52.55 53.28 2pfu s ASP 111 Cb -0.61 -0.20 0.73 0.00 1.01 0.00 0.00 42.92 43.85 2pfu s ASP 111 CO 0.58 0.14 1.87 0.22 0.21 0.00 0.00 175.17 178.20 2pfu h TYR 112 N 4.31 0.90 0.00 4.23 3.20 -1.99 0.19 116.97 127.81 2pfu h TYR 112 Ca -0.47 0.03 -0.07 0.00 3.14 0.00 0.00 58.73 61.36 2pfu h TYR 112 Cb 1.17 -0.29 -0.01 0.00 1.54 0.00 0.00 36.73 39.14 2pfu h TYR 112 CO 0.57 0.37 -0.33 1.49 -1.64 0.00 0.00 178.16 178.61 2pfu h GLU 113 N 0.79 0.00 0.02 1.82 4.22 -1.99 -2.08 114.58 117.37 2pfu h GLU 113 Ca 0.44 0.00 -0.00 0.00 0.08 0.00 0.00 59.36 59.88 2pfu h GLU 113 Cb 0.58 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.83 2pfu h GLU 113 CO -0.20 0.33 -0.01 1.15 -2.18 0.00 0.00 179.01 178.10 2pfu h THR 114 N 0.00 1.37 0.00 0.32 2.02 -1.09 -2.52 112.91 113.01 2pfu h THR 114 Ca -0.00 -1.90 -0.01 0.00 0.77 0.00 0.00 66.41 65.27 2pfu h THR 114 Cb 0.75 2.53 -0.00 0.00 -1.74 0.00 0.00 68.15 69.69 2pfu h THR 114 CO 0.04 0.44 -0.07 0.17 0.37 0.00 0.00 175.52 176.48 2pfu h LEU 115 N -0.94 0.00 0.06 2.58 8.10 -1.13 -2.15 115.31 121.83 2pfu h LEU 115 Ca -0.00 0.00 -0.18 0.00 0.11 0.00 0.00 57.88 57.81 2pfu h LEU 115 Cb 0.74 0.00 0.02 0.00 -0.44 0.00 0.00 40.66 40.98 2pfu h LEU 115 CO 0.00 0.07 -0.74 -0.03 -4.11 0.00 0.00 178.44 173.63 2pfu h MET 116 N 0.00 0.40 -0.23 0.17 4.05 -1.45 -1.82 114.93 116.05 2pfu h MET 116 Ca -0.00 -0.51 0.01 0.00 -0.28 0.00 0.00 59.70 58.92 2pfu h MET 116 Cb 0.15 0.16 -0.01 0.00 -0.80 0.00 0.00 31.60 31.10 2pfu h MET 116 CO 0.01 1.18 0.14 0.87 0.23 0.00 0.00 176.91 179.34 2pfu h LYS 117 N -0.14 0.28 -0.03 0.39 1.79 -0.99 -2.41 116.57 115.46 2pfu h LYS 117 Ca -0.11 -0.02 -0.12 0.00 -2.18 0.00 0.00 60.65 58.23 2pfu h LYS 117 Cb 1.49 -0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 32.06 2pfu h LYS 117 CO 0.14 0.18 -0.53 -0.39 -1.08 0.00 0.00 179.45 177.78 2pfu h VAL 118 N 0.29 1.37 -0.84 0.50 -1.51 -1.51 -2.70 116.25 111.85 2pfu h VAL 118 Ca 0.09 -1.82 0.03 0.00 -1.23 0.00 0.00 66.70 63.77 2pfu h VAL 118 Cb -0.02 1.95 -0.05 0.00 -2.13 0.00 0.00 31.29 31.04 2pfu h VAL 118 CO -0.03 0.53 0.54 -0.03 -1.23 0.00 0.00 177.57 177.34 2pfu h MET 119 N 0.07 1.01 -0.07 5.19 1.85 -0.86 -0.41 114.93 121.72 2pfu h MET 119 Ca -0.00 -0.06 -0.14 0.00 -0.61 0.00 0.00 59.70 58.89 2pfu h MET 119 Cb 0.96 -0.23 0.01 0.00 0.43 0.00 0.00 31.60 32.77 2pfu h MET 119 CO 0.07 0.67 -0.50 0.22 -0.40 0.00 0.00 176.91 176.97 2pfu h ASP 120 N 1.04 0.57 -0.33 1.39 1.82 -1.37 -1.26 116.42 118.28 2pfu h ASP 120 Ca 0.33 -0.67 0.05 0.00 -0.39 0.00 0.00 57.03 56.35 2pfu h ASP 120 Cb 0.01 -0.17 -0.04 0.00 0.68 0.00 0.00 39.33 39.81 2pfu h ASP 120 CO -0.12 1.15 0.08 0.74 -1.61 0.00 0.00 179.24 179.48 2pfu h THR 121 N 0.03 0.85 0.00 2.25 2.02 -1.19 -1.67 112.91 115.21 2pfu h THR 121 Ca -0.04 -0.07 -0.11 0.00 0.77 0.00 0.00 66.41 66.96 2pfu h THR 121 Cb 1.16 0.63 -0.02 0.00 -1.74 0.00 0.00 68.15 68.19 2pfu h THR 121 CO 0.10 0.04 -0.54 0.17 0.37 0.00 0.00 175.52 175.66 2pfu h LEU 122 N 0.20 0.00 -0.09 2.58 8.10 -1.15 -3.18 115.31 121.76 2pfu h LEU 122 Ca 0.16 0.00 -0.00 0.00 0.11 0.00 0.00 57.88 58.15 2pfu h LEU 122 Cb 0.16 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 40.38 2pfu h LEU 122 CO -0.19 0.54 0.06 0.45 -4.11 0.00 0.00 178.44 175.18 2pfu h HIS 123 N 0.00 0.12 0.00 0.17 3.86 -0.36 -1.70 115.15 117.25 2pfu h HIS 123 Ca -0.01 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.20 2pfu h HIS 123 Cb 1.11 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 29.54 2pfu h HIS 123 CO 0.00 0.11 0.00 -0.56 0.86 0.00 0.00 177.93 178.34 2pfu h GLN 124 N 0.09 0.00 -0.64 2.45 -0.00 -1.36 -1.47 115.11 114.17 2pfu h GLN 124 Ca 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.68 2pfu h GLN 124 Cb 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.51 2pfu h GLN 124 CO -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 178.83 178.82 2pfu n ALA 125 N -2.09 3.32 0.00 0.06 0.00 -0.71 -5.03 120.51 116.06 2pfu n ALA 125 Ca -0.01 -1.69 0.00 0.00 0.00 0.00 0.00 53.44 51.74 2pfu n ALA 125 Cb 0.21 -1.06 0.00 0.00 0.00 0.00 0.00 19.45 18.61 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 1.04 1.88 3.03 0.00 0.00 -0.55 -4.96 105.19 105.62 2pfu n GLY 126 Ca 0.27 -0.21 -0.06 0.00 0.00 0.00 0.00 46.02 46.02 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 -2.18 -0.07 1.61 4.01 -1.26 -4.36 117.16 114.91 2pfu n TYR 127 Ca 0.00 0.94 0.04 0.00 -0.16 0.00 0.00 57.90 58.72 2pfu n TYR 127 Cb 0.00 -2.53 0.10 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 0.71 2.53 -3.26 7.72 4.77 -1.26 -4.77 117.00 123.45 2pfu n LEU 128 Ca 0.00 -1.90 -0.24 0.00 -0.03 0.00 0.00 56.01 53.84 2pfu n LEU 128 Cb 0.34 -0.14 -0.08 0.00 -2.33 0.00 0.00 43.42 41.21 2pfu n LEU 128 CO 0.29 0.62 -0.28 0.29 -1.33 0.00 0.00 177.39 176.98 2pfu n LYS 129 N 0.22 0.46 -3.92 3.23 5.02 -1.26 -5.09 118.16 116.82 2pfu n LYS 129 Ca 0.08 -3.12 -0.35 0.00 -2.02 0.00 0.00 58.31 52.90 2pfu n LYS 129 Cb 0.35 -1.44 -0.14 0.00 -0.02 0.00 0.00 35.03 33.79 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 -0.50 3.21 0.44 -0.18 1.09 -1.26 -2.24 121.20 121.76 2pfu s ILE 130 Ca 0.34 -0.72 -0.23 0.00 -1.10 0.00 0.00 60.65 58.94 2pfu s ILE 130 Cb 0.11 -2.54 -0.08 0.00 -1.06 0.00 0.00 42.46 38.89 2pfu s ILE 130 CO -0.15 0.31 1.12 -0.83 -0.10 0.00 0.00 174.94 175.29 2pfu s GLY 131 N 1.42 2.76 -0.73 6.18 0.00 0.87 -4.87 107.32 112.95 2pfu s GLY 131 Ca 0.04 0.84 -0.10 0.00 0.00 0.00 0.00 44.72 45.50 2pfu s GLY 131 CO -0.03 1.29 0.62 1.08 0.00 0.00 0.00 173.10 176.06 2pfu s LEU 132 N -2.88 6.18 0.45 0.66 1.43 -1.26 -1.31 118.68 121.95 2pfu s LEU 132 Ca 0.61 -2.65 -0.25 0.00 -1.03 0.00 0.00 54.13 50.82 2pfu s LEU 132 Cb -0.26 -2.08 -0.08 0.00 0.03 0.00 0.00 46.19 43.79 2pfu s LEU 132 CO 0.32 -0.53 1.38 0.55 0.23 0.00 0.00 176.35 178.30 2pfu n VAL 133 N 3.95 2.81 -1.25 -1.59 3.14 -1.26 -4.35 118.33 119.78 2pfu n VAL 133 Ca 0.09 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.97 2pfu n VAL 133 Cb 0.43 -1.75 0.00 0.00 -1.06 0.00 0.00 33.84 31.46 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 0.66 -0.36 2.47 7.55 0.00 -1.26 -4.90 105.19 109.35 2pfu n GLY 134 Ca 0.06 -0.23 -0.36 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.54 3.11 -3.27 1.61 2.13 -1.26 -4.66 120.64 117.76 2pfu n GLU 135 Ca 0.00 -2.06 -0.28 0.00 0.66 0.00 0.00 57.16 55.48 2pfu n GLU 135 Cb 0.12 -2.79 -0.06 0.00 0.27 0.00 0.00 31.44 28.98 2pfu n GLU 135 CO 0.00 0.00 0.00 0.39 -0.41 0.00 0.00 177.13 177.11 2pfu n GLU 136 N 4.21 2.88 -2.60 5.31 -0.58 -1.26 -5.07 120.64 123.53 2pfu n GLU 136 Ca 0.66 -4.72 -0.41 0.00 -0.42 0.00 0.00 57.16 52.27 2pfu n GLU 136 Cb 0.24 -2.27 -0.04 0.00 -0.57 0.00 0.00 31.44 28.79 2pfu n GLU 136 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 2pfu s THR 137 N -3.02 4.28 -0.30 2.62 2.01 -1.26 -5.02 115.64 114.96 2pfu s THR 137 Ca 0.42 1.80 -0.16 0.00 0.31 0.00 0.00 61.69 64.06 2pfu s THR 137 Cb 0.18 -4.15 0.18 0.00 0.01 0.00 0.00 72.50 68.71 2pfu s THR 137 CO -0.04 0.23 1.13 0.00 -0.69 0.00 0.00 174.62 175.26 2pfu s ALA 138 N 0.33 -2.62 -0.30 7.40 0.00 -1.26 -5.15 121.76 120.17 2pfu s ALA 138 Ca 0.51 2.04 -0.12 0.00 0.00 0.00 0.00 51.96 54.40 2pfu s ALA 138 Cb -0.26 -1.94 0.18 0.00 0.00 0.00 0.00 23.12 21.10 2pfu s ALA 138 CO 0.31 -0.48 1.05 0.21 0.00 0.00 0.00 175.76 176.85 2pfu s LYS 139 N 1.43 0.15 0.04 0.00 2.20 -1.26 -5.18 119.74 117.13 2pfu s LYS 139 Ca -0.07 0.18 -0.14 0.00 -0.36 0.00 0.00 55.97 55.58 2pfu s LYS 139 Cb -0.03 0.09 0.02 0.00 -1.51 0.00 0.00 37.83 36.40 2pfu s LYS 139 CO -0.13 -0.25 0.32 0.00 -0.36 0.00 0.00 175.35 174.92 2pfu s ALA 140 N 2.96 -0.72 0.00 3.13 0.00 -1.26 -5.37 121.76 120.50 2pfu s ALA 140 Ca 0.19 0.04 0.00 0.00 0.00 0.00 0.00 51.96 52.19 2pfu s ALA 140 Cb -0.04 0.32 0.00 0.00 0.00 0.00 0.00 23.12 23.40 2pfu s ALA 140 CO -0.19 -0.42 0.00 1.17 0.00 0.00 0.00 175.76 176.32