#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 -0.42 -0.19 7.83 -4.77 -1.26 -5.06 116.67 112.80 2pfu s ASP 44 Ca 0.00 0.78 0.18 0.00 -3.30 0.00 0.00 52.55 50.21 2pfu s ASP 44 Cb 0.00 0.88 0.46 0.00 -1.09 0.00 0.00 42.92 43.17 2pfu s ASP 44 CO 0.00 -0.13 1.16 1.33 0.70 0.00 0.00 175.17 178.23 2pfu n VAL 45 N 2.49 1.39 -1.26 2.11 0.24 -1.26 -5.12 118.33 116.92 2pfu n VAL 45 Ca -0.14 -2.78 0.16 0.00 -2.04 0.00 0.00 64.34 59.55 2pfu n VAL 45 Cb 0.56 0.42 -0.05 0.00 -1.47 0.00 0.00 33.84 33.30 2pfu n VAL 45 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 2pfu n LYS 46 N -0.43 -2.66 -4.54 7.34 4.01 -1.26 -4.99 118.16 115.63 2pfu n LYS 46 Ca 0.17 1.91 -0.25 0.00 -0.51 0.00 0.00 58.31 59.64 2pfu n LYS 46 Cb 0.91 -3.20 -0.10 0.00 -0.51 0.00 0.00 35.03 32.13 2pfu n LYS 46 CO 0.00 0.00 0.00 0.14 -1.11 0.00 0.00 177.40 176.43 2pfu s VAL 47 N -2.75 1.44 -0.42 -0.18 -7.23 -1.26 -5.11 120.40 104.89 2pfu s VAL 47 Ca 0.00 -2.00 0.07 0.00 -1.81 0.00 0.00 61.98 58.24 2pfu s VAL 47 Cb 0.00 -2.80 0.25 0.00 0.56 0.00 0.00 36.38 34.39 2pfu s VAL 47 CO 0.00 0.00 0.64 0.59 -0.31 0.00 0.00 175.10 176.02 2pfu n ASN 48 N -0.87 -0.80 -4.92 4.85 4.13 -1.26 -5.13 115.26 111.25 2pfu n ASN 48 Ca -0.05 -2.89 -0.26 0.00 1.68 0.00 0.00 54.58 53.07 2pfu n ASN 48 Cb 0.67 0.15 -0.00 0.00 -1.54 0.00 0.00 39.78 39.05 2pfu n ASN 48 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 2pfu s LEU 49 N -1.04 3.73 0.13 3.41 1.02 -1.26 -5.04 118.68 119.62 2pfu s LEU 49 Ca 0.34 0.71 -0.31 0.00 0.02 0.00 0.00 54.13 54.89 2pfu s LEU 49 Cb 0.19 -3.62 -0.08 0.00 0.02 0.00 0.00 46.19 42.70 2pfu s LEU 49 CO -0.15 -0.53 1.35 -2.16 0.02 0.00 0.00 176.35 174.88 2pfu s PRO 50 N -4.61 4.35 -0.40 1.29 0.04 -1.26 -4.91 135.00 129.50 2pfu s PRO 50 Ca 0.45 2.04 -0.27 0.00 0.04 0.00 0.00 61.00 63.26 2pfu s PRO 50 Cb -0.10 -3.25 -0.07 0.00 0.04 0.00 0.00 34.50 31.13 2pfu s PRO 50 CO 0.42 -0.38 2.35 0.00 0.04 0.00 0.00 177.00 179.43 2pfu n ALA 51 N 3.64 1.16 -3.79 8.56 0.00 -1.26 -4.90 120.51 123.92 2pfu n ALA 51 Ca 0.10 -0.63 -0.30 0.00 0.00 0.00 0.00 53.44 52.61 2pfu n ALA 51 Cb 0.43 -3.05 -0.13 0.00 0.00 0.00 0.00 19.45 16.69 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 10.50 3.90 -0.11 0.00 1.04 -1.26 -5.09 113.70 122.68 2pfu s SER 52 Ca 1.01 -2.68 0.03 0.00 0.48 0.00 0.00 55.95 54.79 2pfu s SER 52 Cb -0.29 -1.23 -0.00 0.00 0.10 0.00 0.00 66.02 64.60 2pfu s SER 52 CO 0.31 -0.27 -0.23 0.28 0.98 0.00 0.00 173.24 174.32 2pfu s THR 53 N 0.24 2.15 0.18 2.02 -1.32 -1.26 -5.12 115.64 112.52 2pfu s THR 53 Ca 0.17 -0.98 -0.02 0.00 -1.21 0.00 0.00 61.69 59.64 2pfu s THR 53 Cb -0.25 -1.83 -0.04 0.00 -1.51 0.00 0.00 72.50 68.88 2pfu s THR 53 CO -0.01 0.56 0.14 -0.44 -2.21 0.00 0.00 174.62 172.66 2pfu s SER 54 N 0.39 0.17 -0.01 8.08 0.01 -1.26 -5.18 113.70 115.91 2pfu s SER 54 Ca -0.17 -1.29 -0.06 0.00 1.31 0.00 0.00 55.95 55.74 2pfu s SER 54 Cb -0.18 0.37 0.00 0.00 0.21 0.00 0.00 66.02 66.43 2pfu s SER 54 CO 0.08 -0.83 0.13 0.28 0.41 0.00 0.00 173.24 173.31 2pfu s THR 55 N -4.11 0.06 0.75 1.44 -1.32 -1.26 -5.16 115.64 106.05 2pfu s THR 55 Ca 0.33 -0.54 -0.11 0.00 -1.21 0.00 0.00 61.69 60.16 2pfu s THR 55 Cb 0.06 -0.37 0.05 0.00 -1.51 0.00 0.00 72.50 70.73 2pfu s THR 55 CO 0.08 -0.30 1.10 -2.16 -2.21 0.00 0.00 174.62 171.13 2pfu s PRO 56 N -1.04 2.34 0.54 7.08 0.04 -1.26 -5.04 135.00 137.65 2pfu s PRO 56 Ca -0.11 1.21 -0.07 0.00 0.04 0.00 0.00 61.00 62.07 2pfu s PRO 56 Cb -0.06 -1.90 -0.03 0.00 0.04 0.00 0.00 34.50 32.54 2pfu s PRO 56 CO 0.01 -1.59 0.88 -0.65 0.04 0.00 0.00 177.00 175.69 2pfu s GLN 57 N -4.76 3.48 0.42 4.56 -0.21 -1.26 -5.05 119.66 116.84 2pfu s GLN 57 Ca 0.62 0.35 -0.25 0.00 0.02 0.00 0.00 55.36 56.10 2pfu s GLN 57 Cb -0.18 -2.27 -0.08 0.00 1.00 0.00 0.00 33.01 31.48 2pfu s GLN 57 CO 0.54 -0.38 1.18 -1.25 -2.12 0.00 0.00 175.29 173.26 2pfu s PRO 58 N -4.91 3.96 -0.59 2.91 0.04 -1.26 -5.01 135.00 130.13 2pfu s PRO 58 Ca 0.50 1.85 0.06 0.00 0.04 0.00 0.00 61.00 63.46 2pfu s PRO 58 Cb -0.11 -2.60 0.23 0.00 0.04 0.00 0.00 34.50 32.06 2pfu s PRO 58 CO 0.48 -0.41 0.62 0.54 0.04 0.00 0.00 177.00 178.27 2pfu n ARG 59 N -0.09 1.87 -1.09 4.56 1.74 -1.26 -5.10 116.66 117.29 2pfu n ARG 59 Ca 0.05 -4.26 -0.30 0.00 -0.77 0.00 0.00 57.85 52.57 2pfu n ARG 59 Cb 0.47 -2.04 0.23 0.00 -1.02 0.00 0.00 32.46 30.10 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 -1.82 -0.97 -0.28 5.56 0.04 -1.26 -5.04 135.00 131.23 2pfu s PRO 60 Ca 0.35 0.03 -0.02 0.00 0.04 0.00 0.00 61.00 61.40 2pfu s PRO 60 Cb 0.10 -1.62 0.04 0.00 0.04 0.00 0.00 34.50 33.06 2pfu s PRO 60 CO -0.08 -3.56 -0.01 -1.21 0.04 0.00 0.00 177.00 172.18 2pfu s GLU 61 N -5.32 2.65 0.28 4.56 2.02 -1.26 -5.10 118.70 116.52 2pfu s GLU 61 Ca 0.70 -1.11 0.09 0.00 0.02 0.00 0.00 54.97 54.67 2pfu s GLU 61 Cb -0.11 -3.13 -0.04 0.00 0.10 0.00 0.00 34.13 30.94 2pfu s GLU 61 CO 0.56 -0.52 0.03 0.15 0.02 0.00 0.00 175.26 175.51 2pfu s LYS 62 N 1.31 2.36 0.53 1.61 1.02 -1.26 -5.12 119.74 120.19 2pfu s LYS 62 Ca -0.02 -1.41 -0.20 0.00 0.02 0.00 0.00 55.97 54.36 2pfu s LYS 62 Cb -0.18 -2.19 -0.06 0.00 -0.52 0.00 0.00 37.83 34.87 2pfu s LYS 62 CO -0.02 0.33 1.13 -1.25 -0.92 0.00 0.00 175.35 174.63 2pfu s PRO 63 N -3.71 3.43 -0.31 -1.68 0.04 -1.26 -5.02 135.00 126.50 2pfu s PRO 63 Ca 0.32 1.64 -0.11 0.00 0.04 0.00 0.00 61.00 62.89 2pfu s PRO 63 Cb -0.06 -2.08 -0.03 0.00 0.04 0.00 0.00 34.50 32.37 2pfu s PRO 63 CO 0.21 -0.79 0.20 0.08 0.04 0.00 0.00 177.00 176.74 2pfu s VAL 64 N -1.73 5.20 -0.11 -0.36 1.01 -1.26 -5.07 120.40 118.09 2pfu s VAL 64 Ca 0.71 -0.04 0.01 0.00 0.00 0.00 0.00 61.98 62.66 2pfu s VAL 64 Cb -0.25 -3.57 0.02 0.00 0.00 0.00 0.00 36.38 32.58 2pfu s VAL 64 CO 0.28 0.14 -0.14 -0.47 0.00 0.00 0.00 175.10 174.91 2pfu s TYR 65 N 1.73 1.87 -0.11 5.22 6.14 -1.26 -2.25 117.35 128.69 2pfu s TYR 65 Ca 0.06 -0.88 -0.06 0.00 0.64 0.00 0.00 57.07 56.83 2pfu s TYR 65 Cb -0.17 -1.37 -0.04 0.00 0.42 0.00 0.00 41.96 40.80 2pfu s TYR 65 CO 0.10 -0.47 0.14 -0.51 0.64 0.00 0.00 175.55 175.45 2pfu s LEU 66 N 1.04 4.36 -0.13 6.97 1.43 -0.69 -4.86 118.68 126.80 2pfu s LEU 66 Ca -0.06 0.45 -0.01 0.00 -1.03 0.00 0.00 54.13 53.48 2pfu s LEU 66 Cb -0.15 -2.11 0.03 0.00 0.03 0.00 0.00 46.19 43.99 2pfu s LEU 66 CO -0.02 0.40 -0.06 -0.44 0.23 0.00 0.00 176.35 176.45 2pfu s SER 67 N -1.11 2.39 0.22 2.29 0.01 -1.25 -1.91 113.70 114.34 2pfu s SER 67 Ca 0.16 -0.43 0.10 0.00 1.31 0.00 0.00 55.95 57.10 2pfu s SER 67 Cb -0.12 -0.84 -0.04 0.00 0.21 0.00 0.00 66.02 65.22 2pfu s SER 67 CO 0.05 -0.15 -0.15 -0.69 0.41 0.00 0.00 173.24 172.71 2pfu s VAL 68 N 1.70 2.79 0.33 3.43 1.01 -0.27 -0.12 120.40 129.27 2pfu s VAL 68 Ca 0.03 -1.98 -0.07 0.00 0.00 0.00 0.00 61.98 59.97 2pfu s VAL 68 Cb -0.14 -2.40 0.01 0.00 0.00 0.00 0.00 36.38 33.85 2pfu s VAL 68 CO -0.08 -0.21 0.51 -1.59 0.00 0.00 0.00 175.10 173.73 2pfu s LYS 69 N -3.03 1.86 1.29 2.72 -2.85 0.65 -2.15 119.74 118.22 2pfu s LYS 69 Ca 0.25 -1.60 0.00 0.00 -1.00 0.00 0.00 55.97 53.62 2pfu s LYS 69 Cb -0.07 0.47 0.00 0.00 -2.06 0.00 0.00 37.83 36.17 2pfu s LYS 69 CO 0.14 -0.79 0.00 0.00 0.10 0.00 0.00 175.35 174.80 2pfu n ALA 70 N -0.51 0.00 -0.34 0.59 0.00 -1.26 -1.34 120.51 117.65 2pfu n ALA 70 Ca -0.01 0.00 0.15 0.00 0.00 0.00 0.00 53.44 53.58 2pfu n ALA 70 Cb 0.61 0.00 0.35 0.00 0.00 0.00 0.00 19.45 20.42 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 0.73 0.00 0.00 5.19 -2.01 -3.41 116.42 116.92 2pfu h ASP 71 Ca 0.00 0.10 0.00 0.00 -0.62 0.00 0.00 57.03 56.51 2pfu h ASP 71 Cb 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 39.33 39.48 2pfu h ASP 71 CO 0.00 0.23 0.00 -0.46 -3.12 0.00 0.00 179.24 175.89 2pfu n ASN 72 N -4.76 0.00 -3.68 6.45 0.23 -1.18 -4.73 115.26 107.58 2pfu n ASN 72 Ca 0.24 0.00 -0.11 0.00 -0.53 0.00 0.00 54.58 54.18 2pfu n ASN 72 Cb 0.62 0.00 -0.11 0.00 -2.08 0.00 0.00 39.78 38.21 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.55 -0.93 0.00 0.00 177.26 175.78 2pfu s SER 73 N 0.00 -0.24 0.14 0.53 0.15 -0.45 -4.65 113.70 109.19 2pfu s SER 73 Ca 0.00 0.81 -0.13 0.00 0.70 0.00 0.00 55.95 57.33 2pfu s SER 73 Cb 0.00 0.87 -0.07 0.00 -1.71 0.00 0.00 66.02 65.12 2pfu s SER 73 CO 0.00 -0.21 0.52 -0.04 1.20 0.00 0.00 173.24 174.71 2pfu s MET 74 N 1.93 3.92 -0.33 5.44 -1.94 -1.17 -0.26 119.30 126.89 2pfu s MET 74 Ca -0.05 0.40 0.01 0.00 -1.71 0.00 0.00 55.69 54.35 2pfu s MET 74 Cb -0.10 -2.91 0.14 0.00 2.01 0.00 0.00 34.83 33.97 2pfu s MET 74 CO -0.11 0.47 0.33 0.12 -0.01 0.00 0.00 175.02 175.82 2pfu s PHE 75 N -1.49 -0.31 0.55 -0.03 2.19 0.83 -2.42 117.98 117.31 2pfu s PHE 75 Ca 0.38 -0.57 -0.09 0.00 0.33 0.00 0.00 56.93 56.98 2pfu s PHE 75 Cb -0.14 -0.47 -0.04 0.00 -1.31 0.00 0.00 43.02 41.06 2pfu s PHE 75 CO 0.19 -0.94 0.92 0.42 1.83 0.00 0.00 175.22 177.65 2pfu s ILE 76 N 1.84 4.78 -0.65 3.12 -1.09 -0.77 -4.34 121.20 124.10 2pfu s ILE 76 Ca 0.13 0.62 -0.29 0.00 -2.23 0.00 0.00 60.65 58.89 2pfu s ILE 76 Cb -0.15 -3.86 -0.13 0.00 -1.58 0.00 0.00 42.46 36.75 2pfu s ILE 76 CO -0.17 -0.99 2.49 0.61 -1.23 0.00 0.00 174.94 175.65 2pfu n GLY 77 N -2.47 -0.01 2.44 6.18 0.00 -1.26 -0.14 105.19 109.94 2pfu n GLY 77 Ca 0.04 0.86 -0.17 0.00 0.00 0.00 0.00 46.02 46.75 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 13.47 -4.97 -3.10 1.61 5.15 -1.26 -4.91 115.26 121.24 2pfu n ASN 78 Ca 0.47 0.32 -0.18 0.00 -0.60 0.00 0.00 54.58 54.59 2pfu n ASN 78 Cb 0.34 -3.96 -0.05 0.00 -0.53 0.00 0.00 39.78 35.59 2pfu n ASN 78 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 2pfu n ASP 79 N -0.77 -1.30 -4.77 1.20 8.00 0.81 -5.13 116.55 114.58 2pfu n ASP 79 Ca -0.17 -2.72 -0.40 0.00 0.71 0.00 0.00 54.79 52.21 2pfu n ASP 79 Cb 0.57 0.28 -0.02 0.00 -0.02 0.00 0.00 41.12 41.92 2pfu n ASP 79 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 2pfu s PRO 80 N -0.02 4.27 0.31 -0.24 0.04 -1.25 -1.85 135.00 136.26 2pfu s PRO 80 Ca 0.33 1.98 -0.03 0.00 0.04 0.00 0.00 61.00 63.32 2pfu s PRO 80 Cb 0.10 -2.92 0.01 0.00 0.04 0.00 0.00 34.50 31.73 2pfu s PRO 80 CO -0.15 -0.18 0.46 1.33 0.04 0.00 0.00 177.00 178.49 2pfu n VAL 81 N 0.54 0.00 -4.55 -0.36 0.24 -1.01 -4.89 118.33 108.30 2pfu n VAL 81 Ca 0.02 -1.52 -0.26 0.00 -2.04 0.00 0.00 64.34 60.54 2pfu n VAL 81 Cb 0.44 0.97 -0.09 0.00 -1.47 0.00 0.00 33.84 33.68 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 -2.73 1.16 -1.10 3.34 2.01 -1.26 -3.06 115.64 114.00 2pfu s THR 82 Ca 0.25 -2.00 0.18 0.00 0.31 0.00 0.00 61.69 60.42 2pfu s THR 82 Cb -0.01 -2.60 0.18 0.00 0.01 0.00 0.00 72.50 70.08 2pfu s THR 82 CO 0.18 0.00 1.56 -0.67 -0.69 0.00 0.00 174.62 175.00 2pfu n ASP 83 N -1.00 0.00 -0.04 3.53 2.03 -1.26 -0.09 116.55 119.73 2pfu n ASP 83 Ca -0.07 0.39 -0.10 0.00 0.52 0.00 0.00 54.79 55.54 2pfu n ASP 83 Cb 0.66 -0.45 -0.14 0.00 -0.72 0.00 0.00 41.12 40.47 2pfu n ASP 83 CO 0.00 0.00 0.00 1.21 -1.92 0.00 0.00 177.20 176.49 2pfu n GLU 84 N -1.45 0.65 -0.14 -0.67 4.07 -1.26 -4.25 120.64 117.59 2pfu n GLU 84 Ca 0.05 0.24 0.05 0.00 -0.06 0.00 0.00 57.16 57.44 2pfu n GLU 84 Cb 0.19 -1.74 0.12 0.00 -0.06 0.00 0.00 31.44 29.96 2pfu n GLU 84 CO 0.00 0.00 0.00 -2.37 -0.06 0.00 0.00 177.13 174.70 2pfu n THR 85 N -3.02 1.45 -0.07 6.31 5.66 -1.06 -4.64 114.28 118.91 2pfu n THR 85 Ca -0.21 -1.46 -0.06 0.00 -3.05 0.00 0.00 64.05 59.27 2pfu n THR 85 Cb 1.07 0.18 0.13 0.00 -1.55 0.00 0.00 70.33 70.17 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 0.84 0.72 -0.03 1.09 -1.53 -0.67 -0.62 114.93 114.73 2pfu h MET 86 Ca 0.00 -0.26 -0.03 0.00 -3.44 0.00 0.00 59.70 55.97 2pfu h MET 86 Cb 0.85 -0.05 0.00 0.00 -0.55 0.00 0.00 31.60 31.85 2pfu h MET 86 CO 0.04 0.84 -0.09 0.82 0.14 0.00 0.00 176.91 178.67 2pfu h ILE 87 N 0.64 1.46 0.22 1.77 1.08 -1.84 -1.80 117.51 119.04 2pfu h ILE 87 Ca 0.10 -1.48 -0.01 0.00 -0.39 0.00 0.00 64.86 63.08 2pfu h ILE 87 Cb 0.64 2.36 0.00 0.00 -3.07 0.00 0.00 36.82 36.76 2pfu h ILE 87 CO 0.05 0.40 -0.10 0.71 -0.69 0.00 0.00 178.15 178.51 2pfu h THR 88 N -0.44 0.81 -0.13 -0.27 1.35 -1.85 -2.47 112.91 109.92 2pfu h THR 88 Ca -0.00 -0.14 -0.01 0.00 -0.55 0.00 0.00 66.41 65.70 2pfu h THR 88 Cb 0.70 0.90 -0.01 0.00 -1.73 0.00 0.00 68.15 68.01 2pfu h THR 88 CO 0.02 0.03 0.03 0.00 -0.25 0.00 0.00 175.52 175.36 2pfu h ALA 89 N 0.40 1.82 -0.11 6.62 0.00 -1.21 -2.32 119.26 124.46 2pfu h ALA 89 Ca -0.03 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.82 2pfu h ALA 89 Cb 0.28 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 2pfu h ALA 89 CO 0.05 0.15 0.06 -0.07 0.00 0.00 0.00 179.25 179.43 2pfu h LEU 90 N 0.18 0.14 -1.41 0.00 3.38 -0.94 0.19 115.31 116.84 2pfu h LEU 90 Ca 0.05 -0.10 -0.06 0.00 0.09 0.00 0.00 57.88 57.85 2pfu h LEU 90 Cb 0.07 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 2pfu h LEU 90 CO -0.00 0.20 -0.29 0.78 0.09 0.00 0.00 178.44 179.22 2pfu h ASN 91 N 0.07 0.00 1.70 -0.43 4.21 -1.06 0.19 115.58 120.26 2pfu h ASN 91 Ca 0.04 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.49 2pfu h ASN 91 Cb 0.10 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.29 2pfu h ASN 91 CO -0.01 0.29 -0.31 0.00 -1.29 0.00 0.00 177.43 176.12 2pfu h ALA 92 N 1.71 0.81 0.00 -0.83 0.00 -1.02 0.28 119.26 120.21 2pfu h ALA 92 Ca -0.00 -0.26 -0.17 0.00 0.00 0.00 0.00 54.91 54.48 2pfu h ALA 92 Cb 0.52 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.25 2pfu h ALA 92 CO 0.04 0.35 -1.02 -0.07 0.00 0.00 0.00 179.25 178.54 2pfu h LEU 93 N 0.00 0.00 -2.52 0.00 3.38 0.00 -3.37 115.31 112.80 2pfu h LEU 93 Ca -0.01 -0.44 0.00 0.00 0.09 0.00 0.00 57.88 57.53 2pfu h LEU 93 Cb 1.21 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.96 2pfu h LEU 93 CO 0.04 1.31 0.00 0.35 0.09 0.00 0.00 178.44 180.23 2pfu n THR 94 N -4.48 1.57 -2.46 0.22 -2.24 0.62 -4.89 114.28 102.62 2pfu n THR 94 Ca -0.26 -0.89 -0.13 0.00 -2.27 0.00 0.00 64.05 60.51 2pfu n THR 94 Cb 0.58 -0.16 -0.01 0.00 -2.10 0.00 0.00 70.33 68.65 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 0.59 -2.25 -2.43 -0.78 2.13 -0.35 -0.11 120.64 117.44 2pfu n GLU 95 Ca 0.19 0.60 -0.12 0.00 0.66 0.00 0.00 57.16 58.49 2pfu n GLU 95 Cb 0.78 -5.21 0.01 0.00 0.27 0.00 0.00 31.44 27.28 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 -0.82 -0.06 3.51 8.31 0.00 0.84 -4.96 105.19 112.02 2pfu n GLY 96 Ca -0.15 -0.34 -0.42 0.00 0.00 0.00 0.00 46.02 45.11 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 -4.86 3.27 -0.08 1.61 -0.14 0.84 -4.90 119.74 115.47 2pfu s LYS 97 Ca 0.08 -0.61 0.17 0.00 -1.36 0.00 0.00 55.97 54.25 2pfu s LYS 97 Cb -0.03 -3.91 -0.23 0.00 -1.68 0.00 0.00 37.83 31.97 2pfu s LYS 97 CO 0.10 -0.75 0.41 1.63 -0.76 0.00 0.00 175.35 175.98 2pfu n LYS 98 N 5.57 0.66 -0.15 1.68 4.01 -1.26 -4.20 118.16 124.46 2pfu n LYS 98 Ca -0.07 0.07 0.26 0.00 -0.51 0.00 0.00 58.31 58.06 2pfu n LYS 98 Cb 0.48 -1.63 0.71 0.00 -0.51 0.00 0.00 35.03 34.07 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 0.00 0.02 -2.95 4.39 5.19 -1.95 -3.40 116.42 117.72 2pfu h ASP 99 Ca -0.33 0.00 -0.56 0.00 -0.62 0.00 0.00 57.03 55.53 2pfu h ASP 99 Cb 1.85 -0.00 -0.03 0.00 0.18 0.00 0.00 39.33 41.34 2pfu h ASP 99 CO 0.04 0.01 0.83 -0.89 -3.12 0.00 0.00 179.24 176.11 2pfu s THR 100 N -5.01 4.13 0.11 0.35 2.01 -1.26 -4.96 115.64 111.01 2pfu s THR 100 Ca -0.05 1.43 -0.31 0.00 0.31 0.00 0.00 61.69 63.07 2pfu s THR 100 Cb 0.21 -3.92 -0.10 0.00 0.01 0.00 0.00 72.50 68.70 2pfu s THR 100 CO 0.77 -0.06 1.80 -0.89 -0.69 0.00 0.00 174.62 175.54 2pfu s THR 101 N 2.89 2.66 -0.16 -0.82 2.01 -1.26 -4.93 115.64 116.03 2pfu s THR 101 Ca 0.58 0.14 0.00 0.00 0.31 0.00 0.00 61.69 62.72 2pfu s THR 101 Cb -0.25 -3.09 0.00 0.00 0.01 0.00 0.00 72.50 69.17 2pfu s THR 101 CO 0.20 -0.00 -0.15 -0.63 -0.69 0.00 0.00 174.62 173.35 2pfu s ILE 102 N 2.78 2.62 -0.14 1.82 1.09 -1.01 -3.98 121.20 124.39 2pfu s ILE 102 Ca 0.80 -0.78 -0.22 0.00 -1.10 0.00 0.00 60.65 59.34 2pfu s ILE 102 Cb -0.45 -2.11 -0.03 0.00 -1.06 0.00 0.00 42.46 38.81 2pfu s ILE 102 CO 0.36 0.51 0.68 -0.36 -0.10 0.00 0.00 174.94 176.03 2pfu s PHE 103 N 0.94 3.47 -0.57 3.97 0.40 -0.95 -0.13 117.98 125.12 2pfu s PHE 103 Ca -0.03 1.11 -0.20 0.00 -0.60 0.00 0.00 56.93 57.21 2pfu s PHE 103 Cb -0.15 -2.82 0.08 0.00 0.51 0.00 0.00 43.02 40.63 2pfu s PHE 103 CO -0.02 -0.06 0.74 0.12 0.70 0.00 0.00 175.22 176.69 2pfu s PHE 104 N 1.44 2.95 -0.31 0.36 5.36 -0.39 -1.70 117.98 125.68 2pfu s PHE 104 Ca 0.34 -0.65 -0.05 0.00 -0.96 0.00 0.00 56.93 55.60 2pfu s PHE 104 Cb -0.17 -3.88 0.03 0.00 -0.34 0.00 0.00 43.02 38.66 2pfu s PHE 104 CO 0.14 -1.26 0.05 0.50 -1.46 0.00 0.00 175.22 173.19 2pfu s ARG 105 N 2.99 2.74 0.09 10.12 6.06 -0.80 -4.04 118.95 136.10 2pfu s ARG 105 Ca 0.16 -1.08 0.07 0.00 -2.50 0.00 0.00 55.73 52.38 2pfu s ARG 105 Cb -0.20 -3.30 -0.03 0.00 0.06 0.00 0.00 34.95 31.47 2pfu s ARG 105 CO 0.10 -0.56 -0.18 0.00 -2.50 0.00 0.00 175.30 172.16 2pfu s ALA 106 N 1.38 1.56 0.88 6.12 0.00 -1.26 -1.12 121.76 129.33 2pfu s ALA 106 Ca -0.01 -1.15 -0.14 0.00 0.00 0.00 0.00 51.96 50.67 2pfu s ALA 106 Cb -0.18 -0.19 0.01 0.00 0.00 0.00 0.00 23.12 22.75 2pfu s ALA 106 CO 0.01 0.29 0.42 -0.25 0.00 0.00 0.00 175.76 176.23 2pfu n ASP 107 N 1.18 -1.87 0.00 0.00 9.92 -0.92 -4.85 116.55 120.01 2pfu n ASP 107 Ca -0.20 0.41 0.14 0.00 -0.53 0.00 0.00 54.79 54.61 2pfu n ASP 107 Cb 0.54 -1.20 0.79 0.00 -0.64 0.00 0.00 41.12 40.60 2pfu n ASP 107 CO 0.00 0.00 0.00 2.29 0.13 0.00 0.00 177.20 179.62 2pfu n LYS 108 N -1.34 0.64 -0.99 -1.24 2.85 -1.26 -3.42 118.16 113.41 2pfu n LYS 108 Ca 0.08 0.01 -0.20 0.00 -1.05 0.00 0.00 58.31 57.14 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 -1.16 2.82 -3.55 0.58 -2.24 -1.26 -4.94 114.28 104.53 2pfu n THR 109 Ca 0.17 -1.66 -0.36 0.00 -2.27 0.00 0.00 64.05 59.93 2pfu n THR 109 Cb 0.17 -0.73 -0.06 0.00 -2.10 0.00 0.00 70.33 67.62 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 -2.78 5.07 0.44 2.28 1.01 -1.22 -4.69 120.40 120.51 2pfu s VAL 110 Ca 0.45 0.57 -0.01 0.00 0.00 0.00 0.00 61.98 63.00 2pfu s VAL 110 Cb 0.37 -3.66 -0.01 0.00 0.00 0.00 0.00 36.38 33.08 2pfu s VAL 110 CO 0.07 0.37 0.68 -0.62 0.00 0.00 0.00 175.10 175.59 2pfu s ASP 111 N -1.55 5.97 0.34 3.32 2.15 -1.26 -5.00 116.67 120.64 2pfu s ASP 111 Ca 0.30 0.44 0.08 0.00 0.43 0.00 0.00 52.55 53.80 2pfu s ASP 111 Cb -0.15 -1.75 0.61 0.00 -0.30 0.00 0.00 42.92 41.33 2pfu s ASP 111 CO 0.16 -0.62 1.81 0.22 -0.17 0.00 0.00 175.17 176.58 2pfu h TYR 112 N 0.41 0.30 0.00 -5.34 3.20 -2.00 -2.28 116.97 111.26 2pfu h TYR 112 Ca -0.47 -0.05 -0.06 0.00 3.14 0.00 0.00 58.73 61.29 2pfu h TYR 112 Cb 1.24 -0.08 -0.01 0.00 1.54 0.00 0.00 36.73 39.42 2pfu h TYR 112 CO 0.48 0.50 -0.26 0.93 -1.64 0.00 0.00 178.16 178.17 2pfu h GLU 113 N 0.25 0.00 0.04 1.82 5.08 -1.99 -2.18 114.58 117.59 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 0.57 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.82 2pfu h GLU 113 CO 0.04 0.26 -0.02 1.79 -1.00 0.00 0.00 179.01 180.08 2pfu h THR 114 N 0.00 1.29 0.00 1.13 1.35 -1.78 -2.55 112.91 112.36 2pfu h THR 114 Ca -0.00 -1.70 -0.01 0.00 -0.55 0.00 0.00 66.41 64.15 2pfu h THR 114 Cb 0.64 2.32 -0.00 0.00 -1.73 0.00 0.00 68.15 69.38 2pfu h THR 114 CO 0.03 0.39 -0.06 0.17 -0.25 0.00 0.00 175.52 175.80 2pfu h LEU 115 N -0.88 0.00 -0.03 3.87 8.10 -1.48 -1.46 115.31 123.42 2pfu h LEU 115 Ca -0.01 0.00 -0.16 0.00 0.11 0.00 0.00 57.88 57.83 2pfu h LEU 115 Cb 0.68 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.91 2pfu h LEU 115 CO 0.01 0.06 -0.59 -0.03 -4.11 0.00 0.00 178.44 173.79 2pfu h MET 116 N 0.00 0.45 -0.14 0.17 4.05 -1.45 -2.03 114.93 115.98 2pfu h MET 116 Ca -0.00 -0.45 -0.01 0.00 -0.28 0.00 0.00 59.70 58.96 2pfu h MET 116 Cb 0.14 0.12 -0.01 0.00 -0.80 0.00 0.00 31.60 31.05 2pfu h MET 116 CO 0.01 1.09 0.04 0.87 0.23 0.00 0.00 176.91 179.15 2pfu h LYS 117 N -0.02 0.22 -0.15 0.39 1.57 -0.99 -2.70 116.57 114.89 2pfu h LYS 117 Ca -0.06 -0.05 -0.06 0.00 -1.87 0.00 0.00 60.65 58.61 2pfu h LYS 117 Cb 1.27 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.54 2pfu h LYS 117 CO 0.12 0.37 -0.16 -0.39 -0.57 0.00 0.00 179.45 178.81 2pfu h VAL 118 N 0.03 1.20 0.29 0.50 -1.51 -1.38 -2.74 116.25 112.64 2pfu h VAL 118 Ca 0.04 -0.89 -0.01 0.00 -1.23 0.00 0.00 66.70 64.61 2pfu h VAL 118 Cb 0.24 1.27 0.00 0.00 -2.13 0.00 0.00 31.29 30.67 2pfu h VAL 118 CO -0.00 0.28 -0.14 -0.03 -1.23 0.00 0.00 177.57 176.45 2pfu h MET 119 N 0.23 -0.37 -0.48 5.19 1.85 -1.13 0.20 114.93 120.43 2pfu h MET 119 Ca 0.04 0.03 0.03 0.00 -0.61 0.00 0.00 59.70 59.19 2pfu h MET 119 Cb 0.44 0.08 -0.03 0.00 0.43 0.00 0.00 31.60 32.52 2pfu h MET 119 CO 0.03 -0.25 0.27 0.22 -0.40 0.00 0.00 176.91 176.78 2pfu h ASP 120 N -0.38 0.42 -0.44 1.39 1.82 -1.36 -2.48 116.42 115.38 2pfu h ASP 120 Ca -0.04 0.01 -0.02 0.00 -0.39 0.00 0.00 57.03 56.59 2pfu h ASP 120 Cb 0.30 -0.08 -0.02 0.00 0.68 0.00 0.00 39.33 40.21 2pfu h ASP 120 CO 0.06 0.30 0.20 0.74 -1.61 0.00 0.00 179.24 178.93 2pfu h THR 121 N 0.54 1.19 -0.53 2.25 2.02 -1.31 -0.05 112.91 117.01 2pfu h THR 121 Ca 0.20 -0.55 0.10 0.00 0.77 0.00 0.00 66.41 66.92 2pfu h THR 121 Cb 0.05 0.74 -0.08 0.00 -1.74 0.00 0.00 68.15 67.12 2pfu h THR 121 CO -0.10 0.21 0.04 0.25 0.37 0.00 0.00 175.52 176.28 2pfu h LEU 122 N 0.56 -0.15 -0.60 2.58 7.12 -0.24 -0.55 115.31 124.03 2pfu h LEU 122 Ca 0.15 0.12 -0.15 0.00 0.13 0.00 0.00 57.88 58.12 2pfu h LEU 122 Cb 0.15 0.19 -0.01 0.00 -0.53 0.00 0.00 40.66 40.46 2pfu h LEU 122 CO -0.02 -0.05 -0.63 0.45 -0.13 0.00 0.00 178.44 178.06 2pfu h HIS 123 N 0.16 0.33 -0.59 1.25 3.86 -1.27 -2.77 115.15 116.12 2pfu h HIS 123 Ca 0.27 -0.13 0.05 0.00 -1.16 0.00 0.00 60.37 59.41 2pfu h HIS 123 Cb 0.41 -0.06 -0.03 0.00 1.06 0.00 0.00 27.41 28.79 2pfu h HIS 123 CO -0.29 0.81 0.39 1.96 0.86 0.00 0.00 177.93 181.66 2pfu h GLN 124 N 0.18 0.58 -0.67 2.45 1.08 0.54 0.07 115.11 119.35 2pfu h GLN 124 Ca -0.01 -0.04 0.00 0.00 -1.45 0.00 0.00 58.65 57.15 2pfu h GLN 124 Cb 1.15 -0.13 0.00 0.00 -0.05 0.00 0.00 27.48 28.45 2pfu h GLN 124 CO 0.10 0.39 0.00 0.00 -0.95 0.00 0.00 178.83 178.37 2pfu n ALA 125 N -2.48 2.39 0.00 3.87 0.00 -0.67 -5.05 120.51 118.58 2pfu n ALA 125 Ca 0.08 -1.22 0.00 0.00 0.00 0.00 0.00 53.44 52.30 2pfu n ALA 125 Cb 0.21 -0.93 0.00 0.00 0.00 0.00 0.00 19.45 18.73 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 1.62 0.86 3.02 0.00 0.00 0.01 -5.03 105.19 105.67 2pfu n GLY 126 Ca 0.23 -1.09 -0.06 0.00 0.00 0.00 0.00 46.02 45.11 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 -2.22 -0.01 1.61 4.01 -1.25 -3.75 117.16 115.54 2pfu n TYR 127 Ca 0.00 0.96 0.06 0.00 -0.16 0.00 0.00 57.90 58.76 2pfu n TYR 127 Cb 0.00 -2.57 0.14 0.00 -0.31 0.00 0.00 39.34 36.61 2pfu n TYR 127 CO 0.00 0.00 0.00 -0.11 -0.46 0.00 0.00 176.86 176.29 2pfu n LEU 128 N 0.71 2.79 -3.27 7.72 -0.00 -1.26 -4.68 117.00 119.00 2pfu n LEU 128 Ca 0.00 -1.74 -0.25 0.00 -0.00 0.00 0.00 56.01 54.03 2pfu n LEU 128 Cb 0.34 -0.19 -0.08 0.00 -0.00 0.00 0.00 43.42 43.48 2pfu n LEU 128 CO 0.29 0.66 -0.29 2.29 -0.00 0.00 0.00 177.39 180.35 2pfu n LYS 129 N 0.67 0.43 -3.99 1.96 0.00 -1.26 -5.09 118.16 110.88 2pfu n LYS 129 Ca 0.12 -3.13 -0.34 0.00 -0.00 0.00 0.00 58.31 54.95 2pfu n LYS 129 Cb 0.42 -1.46 -0.15 0.00 -0.00 0.00 0.00 35.03 33.84 2pfu n LYS 129 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.40 177.82 2pfu s ILE 130 N -0.44 2.83 0.42 0.58 1.09 -1.26 -2.40 121.20 122.01 2pfu s ILE 130 Ca 0.34 -0.79 -0.24 0.00 -1.10 0.00 0.00 60.65 58.85 2pfu s ILE 130 Cb 0.10 -2.31 -0.08 0.00 -1.06 0.00 0.00 42.46 39.10 2pfu s ILE 130 CO -0.16 0.39 1.13 -0.83 -0.10 0.00 0.00 174.94 175.37 2pfu s GLY 131 N 1.37 2.80 -0.74 6.18 0.00 0.82 -4.88 107.32 112.88 2pfu s GLY 131 Ca 0.04 0.87 -0.11 0.00 0.00 0.00 0.00 44.72 45.52 2pfu s GLY 131 CO -0.07 1.34 0.64 1.08 0.00 0.00 0.00 173.10 176.10 2pfu s LEU 132 N -2.68 6.24 0.36 0.66 1.43 -1.26 -1.26 118.68 122.16 2pfu s LEU 132 Ca 0.59 -2.66 -0.28 0.00 -1.03 0.00 0.00 54.13 50.75 2pfu s LEU 132 Cb -0.27 -2.10 -0.11 0.00 0.03 0.00 0.00 46.19 43.74 2pfu s LEU 132 CO 0.34 -0.53 1.46 0.55 0.23 0.00 0.00 176.35 178.39 2pfu n VAL 133 N 3.94 1.90 0.00 -1.59 3.14 -1.26 -4.87 118.33 119.60 2pfu n VAL 133 Ca 0.10 -0.48 0.00 0.00 -2.96 0.00 0.00 64.34 61.00 2pfu n VAL 133 Cb 0.44 -1.88 0.00 0.00 -1.06 0.00 0.00 33.84 31.33 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 0.68 3.33 2.33 7.55 0.00 -1.26 -4.95 105.19 112.86 2pfu n GLY 134 Ca 0.03 -0.79 -0.20 0.00 0.00 0.00 0.00 46.02 45.05 2pfu n GLY 134 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2pfu n GLU 135 N 0.00 3.09 -3.21 1.61 0.28 -1.26 -4.95 120.64 116.19 2pfu n GLU 135 Ca 0.00 -4.10 -0.01 0.00 -0.16 0.00 0.00 57.16 52.89 2pfu n GLU 135 Cb 0.00 -2.09 -0.03 0.00 1.43 0.00 0.00 31.44 30.76 2pfu n GLU 135 CO 0.00 0.00 0.00 -2.00 -0.16 0.00 0.00 177.13 174.97 2pfu s GLU 136 N -3.57 0.50 0.50 3.44 2.12 -1.26 -5.16 118.70 115.27 2pfu s GLU 136 Ca 0.45 0.48 0.03 0.00 0.36 0.00 0.00 54.97 56.29 2pfu s GLU 136 Cb 0.40 0.07 0.03 0.00 0.26 0.00 0.00 34.13 34.89 2pfu s GLU 136 CO -0.04 -0.96 0.24 2.41 -0.54 0.00 0.00 175.26 176.37 2pfu n THR 137 N 5.40 0.00 -3.90 -1.70 -1.04 -1.26 -5.16 114.28 106.62 2pfu n THR 137 Ca 0.02 -2.13 -0.08 0.00 -2.04 0.00 0.00 64.05 59.82 2pfu n THR 137 Cb 0.52 0.14 -0.03 0.00 -1.82 0.00 0.00 70.33 69.14 2pfu n THR 137 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2pfu s ALA 138 N -2.77 -0.95 -0.05 2.41 0.00 -1.26 -5.17 121.76 113.97 2pfu s ALA 138 Ca 0.18 -0.47 0.06 0.00 0.00 0.00 0.00 51.96 51.74 2pfu s ALA 138 Cb -0.01 0.91 -0.01 0.00 0.00 0.00 0.00 23.12 24.00 2pfu s ALA 138 CO 0.12 -0.99 -0.25 0.21 0.00 0.00 0.00 175.76 174.85 2pfu s LYS 139 N -3.92 2.40 0.56 0.00 2.47 -1.26 -5.14 119.74 114.85 2pfu s LYS 139 Ca 0.14 -0.89 0.04 0.00 -1.56 0.00 0.00 55.97 53.71 2pfu s LYS 139 Cb -0.05 -2.09 0.06 0.00 -1.46 0.00 0.00 37.83 34.30 2pfu s LYS 139 CO 0.08 0.41 0.77 0.00 0.16 0.00 0.00 175.35 176.77 2pfu s ALA 140 N -0.25 4.19 0.00 3.13 0.00 -1.26 -5.39 121.76 122.19 2pfu s ALA 140 Ca -0.01 -1.68 0.00 0.00 0.00 0.00 0.00 51.96 50.28 2pfu s ALA 140 Cb -0.13 -1.82 0.00 0.00 0.00 0.00 0.00 23.12 21.18 2pfu s ALA 140 CO 0.03 -0.81 0.00 1.17 0.00 0.00 0.00 175.76 176.15