#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pfu n ASP 44 N 0.00 -2.00 -4.59 6.12 8.00 -1.26 -4.94 116.55 117.87 2pfu n ASP 44 Ca 0.00 -0.19 -0.41 0.00 0.71 0.00 0.00 54.79 54.90 2pfu n ASP 44 Cb 0.00 -1.17 -0.07 0.00 -0.02 0.00 0.00 41.12 39.86 2pfu n ASP 44 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 2pfu s VAL 45 N -2.35 4.96 -0.08 2.53 1.01 -1.26 -5.06 120.40 120.16 2pfu s VAL 45 Ca 0.66 0.76 -0.03 0.00 0.00 0.00 0.00 61.98 63.37 2pfu s VAL 45 Cb -0.22 -3.97 -0.04 0.00 0.00 0.00 0.00 36.38 32.15 2pfu s VAL 45 CO 0.66 -0.13 0.05 -1.59 0.00 0.00 0.00 175.10 174.09 2pfu s LYS 46 N 2.54 3.11 0.27 2.72 0.00 -1.26 -5.09 119.74 122.03 2pfu s LYS 46 Ca 0.24 -0.36 -0.29 0.00 0.00 0.00 0.00 55.97 55.55 2pfu s LYS 46 Cb -0.15 -2.90 -0.09 0.00 0.00 0.00 0.00 37.83 34.68 2pfu s LYS 46 CO 0.12 0.71 1.14 0.54 0.00 0.00 0.00 175.35 177.86 2pfu s VAL 47 N -0.99 3.42 0.02 1.79 0.11 -1.26 -5.05 120.40 118.44 2pfu s VAL 47 Ca 0.16 1.38 0.01 0.00 -2.93 0.00 0.00 61.98 60.60 2pfu s VAL 47 Cb -0.12 -3.88 -0.01 0.00 -1.53 0.00 0.00 36.38 30.84 2pfu s VAL 47 CO 0.05 0.31 -0.03 0.20 -3.33 0.00 0.00 175.10 172.30 2pfu s ASN 48 N -0.65 0.32 -0.39 3.54 -0.87 -1.26 -5.09 114.94 110.55 2pfu s ASN 48 Ca 0.46 -0.34 0.01 0.00 -1.57 0.00 0.00 52.86 51.42 2pfu s ASN 48 Cb -0.33 0.05 0.27 0.00 -0.02 0.00 0.00 41.25 41.21 2pfu s ASN 48 CO 0.42 -0.17 1.12 0.00 -2.57 0.00 0.00 177.10 175.90 2pfu n LEU 49 N 2.09 -1.87 -4.77 0.60 -0.00 -1.26 -5.16 117.00 106.62 2pfu n LEU 49 Ca -0.20 -2.35 -0.35 0.00 -0.00 0.00 0.00 56.01 53.12 2pfu n LEU 49 Cb 0.57 0.68 0.01 0.00 -0.00 0.00 0.00 43.42 44.68 2pfu n LEU 49 CO 0.22 1.73 0.77 -2.16 -0.00 0.00 0.00 177.39 177.96 2pfu s PRO 50 N 0.31 3.23 -0.33 1.47 0.04 -1.26 -5.00 135.00 133.45 2pfu s PRO 50 Ca 0.28 1.56 -0.01 0.00 0.04 0.00 0.00 61.00 62.87 2pfu s PRO 50 Cb 0.22 -1.99 0.28 0.00 0.04 0.00 0.00 34.50 33.05 2pfu s PRO 50 CO -0.14 -0.94 1.26 0.00 0.04 0.00 0.00 177.00 177.22 2pfu n ALA 51 N -1.55 -3.41 -2.73 8.56 0.00 -1.26 -5.17 120.51 114.95 2pfu n ALA 51 Ca 0.11 -0.37 -0.27 0.00 0.00 0.00 0.00 53.44 52.92 2pfu n ALA 51 Cb 0.51 -3.14 -0.03 0.00 0.00 0.00 0.00 19.45 16.79 2pfu n ALA 51 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2pfu s SER 52 N -0.29 6.38 0.03 0.00 0.15 -1.26 -5.11 113.70 113.60 2pfu s SER 52 Ca 0.25 0.43 -0.27 0.00 0.70 0.00 0.00 55.95 57.06 2pfu s SER 52 Cb 0.22 -2.02 0.09 0.00 -1.71 0.00 0.00 66.02 62.60 2pfu s SER 52 CO -0.11 -0.10 0.77 0.28 1.20 0.00 0.00 173.24 175.28 2pfu s THR 53 N -1.96 0.00 0.00 6.45 -1.32 -1.26 -5.18 115.64 112.36 2pfu s THR 53 Ca 0.39 0.00 -0.19 0.00 -1.21 0.00 0.00 61.69 60.68 2pfu s THR 53 Cb -0.11 -1.00 0.04 0.00 -1.51 0.00 0.00 72.50 69.92 2pfu s THR 53 CO 0.30 0.00 0.42 -0.55 -2.21 0.00 0.00 174.62 172.58 2pfu s SER 54 N -2.25 -0.32 0.27 8.08 0.15 -1.26 -5.18 113.70 113.20 2pfu s SER 54 Ca 0.01 0.18 0.12 0.00 0.70 0.00 0.00 55.95 56.95 2pfu s SER 54 Cb -0.01 0.40 -0.05 0.00 -1.71 0.00 0.00 66.02 64.65 2pfu s SER 54 CO -0.07 -0.56 -0.19 0.42 1.20 0.00 0.00 173.24 174.04 2pfu s THR 55 N -1.72 2.52 0.88 6.45 -4.23 -1.26 -5.14 115.64 113.14 2pfu s THR 55 Ca -0.10 -2.36 -0.11 0.00 -1.18 0.00 0.00 61.69 57.94 2pfu s THR 55 Cb -0.03 -2.32 0.12 0.00 1.34 0.00 0.00 72.50 71.61 2pfu s THR 55 CO 0.03 -0.38 1.09 -2.16 -0.54 0.00 0.00 174.62 172.66 2pfu s PRO 56 N -3.46 1.42 -0.42 3.99 0.04 -1.26 -5.04 135.00 130.26 2pfu s PRO 56 Ca 0.29 0.87 0.07 0.00 0.04 0.00 0.00 61.00 62.27 2pfu s PRO 56 Cb -0.05 -1.82 0.23 0.00 0.04 0.00 0.00 34.50 32.90 2pfu s PRO 56 CO 0.15 -2.14 0.58 0.94 0.04 0.00 0.00 177.00 176.57 2pfu n GLN 57 N -3.82 0.64 -1.09 4.56 7.27 -1.26 -5.14 117.38 118.54 2pfu n GLN 57 Ca 0.07 -2.85 -0.30 0.00 0.07 0.00 0.00 57.00 53.99 2pfu n GLN 57 Cb 0.55 -1.34 0.23 0.00 2.41 0.00 0.00 30.24 32.09 2pfu n GLN 57 CO 0.00 0.00 0.00 -1.25 0.07 0.00 0.00 177.06 175.88 2pfu s PRO 58 N -0.53 -1.06 -0.14 3.69 0.04 -1.26 -5.10 135.00 130.64 2pfu s PRO 58 Ca 0.34 -0.01 -0.30 0.00 0.04 0.00 0.00 61.00 61.07 2pfu s PRO 58 Cb 0.16 -1.61 0.11 0.00 0.04 0.00 0.00 34.50 33.19 2pfu s PRO 58 CO -0.15 -3.62 0.88 1.03 0.04 0.00 0.00 177.00 175.19 2pfu s ARG 59 N -5.36 0.75 0.90 4.56 0.52 -1.26 -5.17 118.95 113.89 2pfu s ARG 59 Ca 0.70 0.26 -0.12 0.00 -0.52 0.00 0.00 55.73 56.05 2pfu s ARG 59 Cb -0.11 0.36 0.13 0.00 0.52 0.00 0.00 34.95 35.85 2pfu s ARG 59 CO 0.56 -0.22 1.09 -1.25 0.02 0.00 0.00 175.30 175.51 2pfu s PRO 60 N -0.96 1.23 -0.31 3.54 0.04 -1.26 -5.04 135.00 132.23 2pfu s PRO 60 Ca -0.04 0.81 0.03 0.00 0.04 0.00 0.00 61.00 61.84 2pfu s PRO 60 Cb -0.01 -1.81 0.09 0.00 0.04 0.00 0.00 34.50 32.82 2pfu s PRO 60 CO 0.04 -2.26 0.03 -1.21 0.04 0.00 0.00 177.00 173.64 2pfu s GLU 61 N -4.93 1.44 0.18 4.56 0.41 -1.26 -5.10 118.70 113.99 2pfu s GLU 61 Ca 0.63 -1.57 0.08 0.00 -0.41 0.00 0.00 54.97 53.70 2pfu s GLU 61 Cb -0.18 -2.88 -0.04 0.00 -1.78 0.00 0.00 34.13 29.25 2pfu s GLU 61 CO 0.57 -0.87 -0.16 -1.59 -0.49 0.00 0.00 175.26 172.72 2pfu s LYS 62 N 1.11 1.28 0.84 1.61 -2.85 -1.26 -5.15 119.74 115.32 2pfu s LYS 62 Ca 0.07 -1.48 -0.11 0.00 -1.00 0.00 0.00 55.97 53.44 2pfu s LYS 62 Cb -0.19 -1.18 0.10 0.00 -2.06 0.00 0.00 37.83 34.50 2pfu s LYS 62 CO -0.11 0.22 1.09 -1.25 0.10 0.00 0.00 175.35 175.40 2pfu s PRO 63 N -3.21 1.68 -0.25 1.78 0.04 -1.26 -5.02 135.00 128.75 2pfu s PRO 63 Ca 0.18 0.96 -0.13 0.00 0.04 0.00 0.00 61.00 62.06 2pfu s PRO 63 Cb -0.03 -1.85 -0.04 0.00 0.04 0.00 0.00 34.50 32.62 2pfu s PRO 63 CO 0.06 -1.99 0.28 0.08 0.04 0.00 0.00 177.00 175.47 2pfu s VAL 64 N -2.92 5.26 -0.15 -0.36 1.01 -1.26 -5.06 120.40 116.92 2pfu s VAL 64 Ca 0.62 0.39 -0.01 0.00 0.00 0.00 0.00 61.98 62.99 2pfu s VAL 64 Cb -0.18 -3.61 0.04 0.00 0.00 0.00 0.00 36.38 32.63 2pfu s VAL 64 CO 0.57 0.24 -0.04 -0.47 0.00 0.00 0.00 175.10 175.40 2pfu s TYR 65 N 1.62 1.43 0.27 5.22 6.14 -1.26 -2.40 117.35 128.36 2pfu s TYR 65 Ca 0.12 -0.87 -0.12 0.00 0.64 0.00 0.00 57.07 56.84 2pfu s TYR 65 Cb -0.15 -1.19 -0.08 0.00 0.42 0.00 0.00 41.96 40.96 2pfu s TYR 65 CO 0.09 -0.56 0.63 -0.51 0.64 0.00 0.00 175.55 175.84 2pfu s LEU 66 N 1.72 4.12 -0.15 6.97 1.43 0.13 -4.82 118.68 128.09 2pfu s LEU 66 Ca 0.02 1.07 -0.05 0.00 -1.03 0.00 0.00 54.13 54.14 2pfu s LEU 66 Cb -0.15 -3.86 0.07 0.00 0.03 0.00 0.00 46.19 42.29 2pfu s LEU 66 CO -0.07 -0.13 0.30 -0.44 0.23 0.00 0.00 176.35 176.23 2pfu s SER 67 N -2.33 0.21 -0.04 2.29 0.01 -1.26 -1.82 113.70 110.76 2pfu s SER 67 Ca 0.50 0.69 0.07 0.00 1.31 0.00 0.00 55.95 58.52 2pfu s SER 67 Cb -0.11 0.85 -0.02 0.00 0.21 0.00 0.00 66.02 66.96 2pfu s SER 67 CO 0.20 -0.24 -0.25 -0.69 0.41 0.00 0.00 173.24 172.67 2pfu s VAL 68 N 2.46 2.13 -0.06 3.43 1.01 -0.31 -0.12 120.40 128.95 2pfu s VAL 68 Ca 0.01 -1.06 -0.30 0.00 0.00 0.00 0.00 61.98 60.63 2pfu s VAL 68 Cb -0.12 -1.76 0.07 0.00 0.00 0.00 0.00 36.38 34.57 2pfu s VAL 68 CO -0.09 0.58 0.67 -1.59 0.00 0.00 0.00 175.10 174.66 2pfu s LYS 69 N -0.39 1.03 -0.07 2.72 -2.85 -0.14 -1.45 119.74 118.60 2pfu s LYS 69 Ca 0.03 0.29 -0.05 0.00 -1.00 0.00 0.00 55.97 55.24 2pfu s LYS 69 Cb -0.12 0.49 0.02 0.00 -2.06 0.00 0.00 37.83 36.16 2pfu s LYS 69 CO 0.01 -0.31 0.11 0.00 0.10 0.00 0.00 175.35 175.26 2pfu n ALA 70 N 1.04 -2.87 -2.48 0.59 0.00 -1.26 -2.07 120.51 113.45 2pfu n ALA 70 Ca -0.19 1.24 -0.13 0.00 0.00 0.00 0.00 53.44 54.37 2pfu n ALA 70 Cb 0.57 -2.66 -0.01 0.00 0.00 0.00 0.00 19.45 17.36 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 1.51 -3.95 -3.42 0.00 2.03 -1.26 -1.55 116.55 109.91 2pfu n ASP 71 Ca -0.18 0.17 -0.19 0.00 0.52 0.00 0.00 54.79 55.11 2pfu n ASP 71 Cb 0.28 -3.35 0.07 0.00 -0.72 0.00 0.00 41.12 37.39 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 -1.83 -4.50 -4.53 1.67 5.15 -1.26 -4.98 115.26 104.97 2pfu n ASN 72 Ca -0.14 -0.75 -0.36 0.00 -0.60 0.00 0.00 54.58 52.73 2pfu n ASN 72 Cb 0.61 -4.76 -0.11 0.00 -0.53 0.00 0.00 39.78 34.99 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 -3.79 5.37 0.18 1.20 1.04 -0.59 -4.75 113.70 112.36 2pfu s SER 73 Ca 0.28 -0.08 -0.30 0.00 0.48 0.00 0.00 55.95 56.33 2pfu s SER 73 Cb -0.05 -1.95 -0.08 0.00 0.10 0.00 0.00 66.02 64.04 2pfu s SER 73 CO 0.77 0.05 1.22 -0.04 0.98 0.00 0.00 173.24 176.22 2pfu s MET 74 N 1.11 4.46 -0.33 4.02 -1.94 -1.23 -0.97 119.30 124.44 2pfu s MET 74 Ca 0.04 1.91 -0.01 0.00 -1.71 0.00 0.00 55.69 55.93 2pfu s MET 74 Cb -0.14 -3.24 0.13 0.00 2.01 0.00 0.00 34.83 33.59 2pfu s MET 74 CO 0.03 -0.14 0.23 0.12 -0.01 0.00 0.00 175.02 175.26 2pfu s PHE 75 N 0.06 0.21 0.60 -0.03 2.19 0.83 -2.10 117.98 119.74 2pfu s PHE 75 Ca 0.54 -1.01 -0.11 0.00 0.33 0.00 0.00 56.93 56.68 2pfu s PHE 75 Cb -0.33 -0.74 -0.04 0.00 -1.31 0.00 0.00 43.02 40.59 2pfu s PHE 75 CO 0.36 -0.87 1.00 0.42 1.83 0.00 0.00 175.22 177.97 2pfu s ILE 76 N 1.67 4.72 -0.66 3.12 -1.09 -0.77 -4.49 121.20 123.70 2pfu s ILE 76 Ca 0.14 0.83 -0.29 0.00 -2.23 0.00 0.00 60.65 59.10 2pfu s ILE 76 Cb -0.18 -3.86 -0.13 0.00 -1.58 0.00 0.00 42.46 36.71 2pfu s ILE 76 CO -0.17 -1.09 2.50 0.61 -1.23 0.00 0.00 174.94 175.56 2pfu n GLY 77 N -2.64 -0.03 2.44 6.18 0.00 -1.26 -0.14 105.19 109.75 2pfu n GLY 77 Ca 0.05 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 -2.01 0.00 0.00 0.00 173.32 171.31 2pfu n ASN 78 N 13.51 -4.99 -3.10 1.61 2.85 -1.26 -4.91 115.26 118.97 2pfu n ASN 78 Ca 0.48 0.31 -0.18 0.00 -0.11 0.00 0.00 54.58 55.08 2pfu n ASN 78 Cb 0.34 -3.98 -0.05 0.00 1.24 0.00 0.00 39.78 37.33 2pfu n ASN 78 CO 0.00 0.00 0.00 0.47 -2.11 0.00 0.00 177.26 175.62 2pfu n ASP 79 N -0.80 -1.32 -4.77 1.20 9.92 0.80 -5.14 116.55 116.44 2pfu n ASP 79 Ca -0.17 -2.72 -0.39 0.00 -0.53 0.00 0.00 54.79 50.98 2pfu n ASP 79 Cb 0.57 0.29 -0.02 0.00 -0.64 0.00 0.00 41.12 41.32 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 -0.00 4.15 0.36 -0.24 0.04 -1.25 -1.85 135.00 136.20 2pfu s PRO 80 Ca 0.33 1.93 -0.02 0.00 0.04 0.00 0.00 61.00 63.27 2pfu s PRO 80 Cb 0.10 -2.79 0.01 0.00 0.04 0.00 0.00 34.50 31.85 2pfu s PRO 80 CO -0.15 -0.27 0.51 1.33 0.04 0.00 0.00 177.00 178.46 2pfu n VAL 81 N 0.30 0.00 -4.53 -0.36 0.24 -0.89 -4.89 118.33 108.20 2pfu n VAL 81 Ca 0.03 -1.84 -0.25 0.00 -2.04 0.00 0.00 64.34 60.25 2pfu n VAL 81 Cb 0.45 1.13 -0.10 0.00 -1.47 0.00 0.00 33.84 33.85 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 -2.82 1.41 -1.05 3.34 2.01 -1.26 -3.51 115.64 113.75 2pfu s THR 82 Ca 0.30 -2.00 0.17 0.00 0.31 0.00 0.00 61.69 60.47 2pfu s THR 82 Cb -0.01 -2.78 0.16 0.00 0.01 0.00 0.00 72.50 69.88 2pfu s THR 82 CO 0.21 0.00 1.54 -0.67 -0.69 0.00 0.00 174.62 175.01 2pfu n ASP 83 N -0.87 0.00 -0.04 3.53 2.03 -1.26 -0.07 116.55 119.87 2pfu n ASP 83 Ca -0.05 0.44 -0.09 0.00 0.52 0.00 0.00 54.79 55.62 2pfu n ASP 83 Cb 0.67 -0.47 -0.14 0.00 -0.72 0.00 0.00 41.12 40.45 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 -1.47 0.65 -0.15 -0.67 2.13 -1.26 -4.25 120.64 115.62 2pfu n GLU 84 Ca 0.05 0.22 0.05 0.00 0.66 0.00 0.00 57.16 58.14 2pfu n GLU 84 Cb 0.19 -1.73 0.12 0.00 0.27 0.00 0.00 31.44 30.30 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 -2.97 1.47 -0.10 6.31 5.66 -1.04 -4.64 114.28 118.98 2pfu n THR 85 Ca -0.21 -1.49 -0.10 0.00 -3.05 0.00 0.00 64.05 59.21 2pfu n THR 85 Cb 1.07 0.17 0.05 0.00 -1.55 0.00 0.00 70.33 70.07 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 0.82 0.83 0.30 1.09 -1.53 -0.66 -1.30 114.93 114.49 2pfu h MET 86 Ca 0.00 -0.37 -0.01 0.00 -3.44 0.00 0.00 59.70 55.87 2pfu h MET 86 Cb 0.86 -0.02 0.00 0.00 -0.55 0.00 0.00 31.60 31.90 2pfu h MET 86 CO 0.04 1.01 -0.15 0.82 0.14 0.00 0.00 176.91 178.77 2pfu h ILE 87 N 0.71 0.42 -0.99 1.77 1.08 -1.84 -1.51 117.51 117.15 2pfu h ILE 87 Ca 0.08 -0.81 0.11 0.00 -0.39 0.00 0.00 64.86 63.86 2pfu h ILE 87 Cb 0.82 0.68 -0.08 0.00 -3.07 0.00 0.00 36.82 35.18 2pfu h ILE 87 CO 0.07 0.10 0.62 0.00 -0.69 0.00 0.00 178.15 178.25 2pfu h THR 88 N -0.99 0.93 0.00 -0.27 1.03 -1.86 0.24 112.91 112.00 2pfu h THR 88 Ca -0.04 -0.34 -0.11 0.00 -0.01 0.00 0.00 66.41 65.90 2pfu h THR 88 Cb 0.48 -0.15 -0.02 0.00 -1.07 0.00 0.00 68.15 67.40 2pfu h THR 88 CO 0.07 0.18 -0.54 0.00 -0.01 0.00 0.00 175.52 175.22 2pfu h ALA 89 N 1.52 1.10 0.08 0.00 0.00 -1.30 -2.15 119.26 118.52 2pfu h ALA 89 Ca 0.48 -0.49 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 2pfu h ALA 89 Cb 0.45 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.15 2pfu h ALA 89 CO -0.26 0.67 -0.04 -0.07 0.00 0.00 0.00 179.25 179.56 2pfu h LEU 90 N 0.00 -0.09 -2.01 0.00 3.38 0.09 -2.76 115.31 113.93 2pfu h LEU 90 Ca -0.01 -0.48 0.04 0.00 0.09 0.00 0.00 57.88 57.52 2pfu h LEU 90 Cb 0.96 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.72 2pfu h LEU 90 CO 0.07 0.59 0.10 0.78 0.09 0.00 0.00 178.44 180.07 2pfu h ASN 91 N -0.92 0.00 0.49 -0.43 2.35 -0.68 0.25 115.58 116.64 2pfu h ASN 91 Ca -0.01 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 55.72 2pfu h ASN 91 Cb 0.56 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.94 2pfu h ASN 91 CO 0.02 0.00 -0.23 0.00 -1.65 0.00 0.00 177.43 175.56 2pfu h ALA 92 N 1.93 -0.65 0.25 -0.83 0.00 -1.45 0.27 119.26 118.78 2pfu h ALA 92 Ca 0.06 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 2pfu h ALA 92 Cb 0.26 0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.31 2pfu h ALA 92 CO -0.00 -0.63 -0.12 -0.07 0.00 0.00 0.00 179.25 178.43 2pfu h LEU 93 N -1.14 -0.29 -1.90 0.00 3.38 -1.26 -2.73 115.31 111.37 2pfu h LEU 93 Ca -0.07 -0.12 -0.01 0.00 0.09 0.00 0.00 57.88 57.78 2pfu h LEU 93 Cb 0.54 0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.36 2pfu h LEU 93 CO 0.11 -0.05 -0.04 0.71 0.09 0.00 0.00 178.44 179.26 2pfu h THR 94 N -0.53 0.14 -3.65 0.22 1.35 -0.65 -3.46 112.91 106.34 2pfu h THR 94 Ca -0.03 -0.43 -0.34 0.00 -0.55 0.00 0.00 66.41 65.05 2pfu h THR 94 Cb 0.39 1.37 0.04 0.00 -1.73 0.00 0.00 68.15 68.23 2pfu h THR 94 CO 0.06 0.04 -0.50 1.21 -0.25 0.00 0.00 175.52 176.07 2pfu n GLU 95 N -3.20 -3.79 -2.32 4.72 2.13 0.85 -3.07 120.64 115.96 2pfu n GLU 95 Ca -0.01 0.77 -0.03 0.00 0.66 0.00 0.00 57.16 58.56 2pfu n GLU 95 Cb 0.24 -5.31 0.01 0.00 0.27 0.00 0.00 31.44 26.65 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 -1.36 0.45 3.11 8.31 0.00 -0.69 -5.00 105.19 110.01 2pfu n GLY 96 Ca -0.11 -0.44 -0.34 0.00 0.00 0.00 0.00 46.02 45.13 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 -4.46 2.08 -0.20 1.61 -0.14 -1.18 -4.93 119.74 112.54 2pfu s LYS 97 Ca 0.02 -1.57 0.14 0.00 -1.36 0.00 0.00 55.97 53.21 2pfu s LYS 97 Cb -0.01 -3.27 -0.24 0.00 -1.68 0.00 0.00 37.83 32.63 2pfu s LYS 97 CO 0.10 -0.81 0.07 1.63 -0.76 0.00 0.00 175.35 175.58 2pfu n LYS 98 N 4.51 0.68 -0.33 1.68 4.76 -1.26 -4.36 118.16 123.85 2pfu n LYS 98 Ca -0.06 0.05 0.14 0.00 -2.87 0.00 0.00 58.31 55.57 2pfu n LYS 98 Cb 0.42 -1.55 0.37 0.00 -1.84 0.00 0.00 35.03 32.43 2pfu n LYS 98 CO 0.00 0.00 0.00 -0.44 -1.37 0.00 0.00 177.40 175.59 2pfu h ASP 99 N 0.00 0.70 -1.66 4.39 3.32 -1.91 -3.39 116.42 117.87 2pfu h ASP 99 Ca -0.53 0.08 -0.62 0.00 0.02 0.00 0.00 57.03 55.97 2pfu h ASP 99 Cb 2.17 -0.05 -0.00 0.00 0.22 0.00 0.00 39.33 41.67 2pfu h ASP 99 CO 0.01 0.26 1.38 0.41 -1.72 0.00 0.00 179.24 179.58 2pfu n THR 100 N -4.69 0.35 -1.54 0.35 -1.04 -1.26 -4.83 114.28 101.62 2pfu n THR 100 Ca 0.22 -0.30 -0.45 0.00 -2.04 0.00 0.00 64.05 61.48 2pfu n THR 100 Cb 0.59 -2.07 -0.05 0.00 -1.82 0.00 0.00 70.33 66.99 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 6.94 0.24 -4.13 12.58 -1.04 -1.26 -4.88 114.28 122.72 2pfu n THR 101 Ca 0.32 -0.43 -0.34 0.00 -2.04 0.00 0.00 64.05 61.56 2pfu n THR 101 Cb 0.33 -2.27 -0.10 0.00 -1.82 0.00 0.00 70.33 66.47 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 8.51 4.58 -0.11 12.58 1.01 -1.05 -4.49 121.20 142.23 2pfu s ILE 102 Ca 1.04 -0.12 -0.22 0.00 0.00 0.00 0.00 60.65 61.36 2pfu s ILE 102 Cb -0.49 -3.03 -0.03 0.00 0.01 0.00 0.00 42.46 38.91 2pfu s ILE 102 CO 0.39 0.49 0.64 -0.36 0.00 0.00 0.00 174.94 176.10 2pfu s PHE 103 N 0.14 3.51 -0.52 3.97 0.40 -1.01 -0.07 117.98 124.41 2pfu s PHE 103 Ca 0.03 1.10 -0.16 0.00 -0.60 0.00 0.00 56.93 57.30 2pfu s PHE 103 Cb -0.13 -2.75 0.10 0.00 0.51 0.00 0.00 43.02 40.75 2pfu s PHE 103 CO 0.01 0.04 0.49 0.12 0.70 0.00 0.00 175.22 176.58 2pfu s PHE 104 N 1.03 3.20 -0.39 0.36 5.36 -0.62 -0.69 117.98 126.24 2pfu s PHE 104 Ca 0.33 -1.05 -0.15 0.00 -0.96 0.00 0.00 56.93 55.11 2pfu s PHE 104 Cb -0.17 -3.55 0.01 0.00 -0.34 0.00 0.00 43.02 38.97 2pfu s PHE 104 CO 0.14 -0.96 0.30 0.50 -1.46 0.00 0.00 175.22 173.74 2pfu s ARG 105 N 1.82 3.12 -0.07 10.12 3.00 -0.76 -4.00 118.95 132.17 2pfu s ARG 105 Ca 0.05 -0.90 0.00 0.00 -1.00 0.00 0.00 55.73 53.88 2pfu s ARG 105 Cb -0.26 -3.93 -0.03 0.00 0.00 0.00 0.00 34.95 30.72 2pfu s ARG 105 CO 0.06 -0.68 -0.05 0.00 0.00 0.00 0.00 175.30 174.63 2pfu s ALA 106 N 1.73 3.08 0.88 6.12 0.00 -1.26 -1.16 121.76 131.14 2pfu s ALA 106 Ca 0.06 -0.86 -0.11 0.00 0.00 0.00 0.00 51.96 51.05 2pfu s ALA 106 Cb -0.18 -1.31 0.13 0.00 0.00 0.00 0.00 23.12 21.75 2pfu s ALA 106 CO 0.10 0.58 1.15 0.16 0.00 0.00 0.00 175.76 177.76 2pfu s ASP 107 N -0.83 3.18 0.00 0.00 -4.77 -0.53 -4.89 116.67 108.84 2pfu s ASP 107 Ca 0.13 2.20 0.25 0.00 -3.30 0.00 0.00 52.55 51.83 2pfu s ASP 107 Cb -0.11 -2.57 1.33 0.00 -1.09 0.00 0.00 42.92 40.48 2pfu s ASP 107 CO 0.02 -2.93 1.86 2.29 0.70 0.00 0.00 175.17 177.10 2pfu n LYS 108 N -3.98 0.46 -1.22 2.11 0.00 -1.26 -3.13 118.16 111.14 2pfu n LYS 108 Ca 0.12 0.04 -0.24 0.00 -0.00 0.00 0.00 58.31 58.23 2pfu n LYS 108 Cb 0.52 -1.50 0.16 0.00 -0.00 0.00 0.00 35.03 34.21 2pfu n LYS 108 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 2pfu n THR 109 N -1.22 3.21 -4.33 0.58 -2.24 -1.26 -4.95 114.28 104.07 2pfu n THR 109 Ca 0.14 -2.23 -0.34 0.00 -2.27 0.00 0.00 64.05 59.35 2pfu n THR 109 Cb 0.17 -0.59 -0.09 0.00 -2.10 0.00 0.00 70.33 67.72 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 -3.60 4.27 0.47 2.28 1.01 -1.18 -4.90 120.40 118.74 2pfu s VAL 110 Ca 0.57 -0.39 0.08 0.00 0.00 0.00 0.00 61.98 62.24 2pfu s VAL 110 Cb 0.48 -2.84 0.08 0.00 0.00 0.00 0.00 36.38 34.09 2pfu s VAL 110 CO 0.07 0.50 0.64 0.47 0.00 0.00 0.00 175.10 176.79 2pfu n ASP 111 N 1.80 1.75 0.13 3.32 9.92 -1.26 -4.97 116.55 127.25 2pfu n ASP 111 Ca -0.17 -2.27 -0.01 0.00 -0.53 0.00 0.00 54.79 51.81 2pfu n ASP 111 Cb 0.53 -0.33 0.15 0.00 -0.64 0.00 0.00 41.12 40.83 2pfu n ASP 111 CO 0.00 0.00 0.00 0.22 0.13 0.00 0.00 177.20 177.55 2pfu h TYR 112 N 0.10 0.00 -0.09 1.24 3.20 -2.00 -2.48 116.97 116.94 2pfu h TYR 112 Ca -0.22 0.00 -0.16 0.00 3.14 0.00 0.00 58.73 61.48 2pfu h TYR 112 Cb 1.02 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 39.28 2pfu h TYR 112 CO 0.00 0.64 -0.65 0.93 -1.64 0.00 0.00 178.16 177.44 2pfu h GLU 113 N 0.00 0.34 0.08 1.82 3.07 -1.98 -1.79 114.58 116.12 2pfu h GLU 113 Ca -0.01 -0.25 -0.00 0.00 -0.50 0.00 0.00 59.36 58.60 2pfu h GLU 113 Cb 1.16 0.04 0.00 0.00 -0.84 0.00 0.00 28.75 29.12 2pfu h GLU 113 CO 0.08 0.87 -0.04 1.79 -1.40 0.00 0.00 179.01 180.32 2pfu h THR 114 N 0.25 1.16 0.00 1.13 1.35 -1.93 -2.47 112.91 112.39 2pfu h THR 114 Ca -0.01 -1.40 -0.02 0.00 -0.55 0.00 0.00 66.41 64.43 2pfu h THR 114 Cb 1.19 1.99 -0.00 0.00 -1.73 0.00 0.00 68.15 69.60 2pfu h THR 114 CO 0.11 0.32 -0.10 0.17 -0.25 0.00 0.00 175.52 175.77 2pfu h LEU 115 N -0.80 0.00 -0.08 3.87 8.10 -1.53 -2.35 115.31 122.52 2pfu h LEU 115 Ca -0.01 0.00 -0.23 0.00 0.11 0.00 0.00 57.88 57.75 2pfu h LEU 115 Cb 0.60 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.83 2pfu h LEU 115 CO 0.02 0.10 -0.85 -0.03 -4.11 0.00 0.00 178.44 173.57 2pfu h MET 116 N 0.00 0.71 -0.33 0.17 4.05 -1.34 -2.00 114.93 116.19 2pfu h MET 116 Ca -0.00 -0.66 -0.01 0.00 -0.28 0.00 0.00 59.70 58.75 2pfu h MET 116 Cb 0.24 0.16 -0.02 0.00 -0.80 0.00 0.00 31.60 31.19 2pfu h MET 116 CO 0.01 1.26 0.18 0.87 0.23 0.00 0.00 176.91 179.46 2pfu h LYS 117 N 0.40 0.46 -0.03 0.39 1.79 -0.94 -2.49 116.57 116.14 2pfu h LYS 117 Ca -0.08 -0.05 -0.11 0.00 -2.18 0.00 0.00 60.65 58.23 2pfu h LYS 117 Cb 1.49 -0.09 -0.01 0.00 -1.58 0.00 0.00 32.23 32.04 2pfu h LYS 117 CO 0.17 0.38 -0.48 -0.39 -1.08 0.00 0.00 179.45 178.05 2pfu h VAL 118 N 0.41 1.35 -0.83 0.50 -1.51 -1.55 -2.56 116.25 112.05 2pfu h VAL 118 Ca 0.12 -1.68 -0.01 0.00 -1.23 0.00 0.00 66.70 63.90 2pfu h VAL 118 Cb 0.05 1.86 -0.04 0.00 -2.13 0.00 0.00 31.29 31.04 2pfu h VAL 118 CO -0.02 0.49 0.50 -0.03 -1.23 0.00 0.00 177.57 177.27 2pfu h MET 119 N 0.07 1.13 -0.06 5.19 1.85 -0.96 -1.59 114.93 120.56 2pfu h MET 119 Ca 0.00 -0.10 -0.21 0.00 -0.61 0.00 0.00 59.70 58.78 2pfu h MET 119 Cb 0.88 -0.24 0.00 0.00 0.43 0.00 0.00 31.60 32.68 2pfu h MET 119 CO 0.07 0.79 -0.84 0.22 -0.40 0.00 0.00 176.91 176.75 2pfu h ASP 120 N 1.14 0.60 -0.45 1.39 3.58 -1.34 -1.98 116.42 119.36 2pfu h ASP 120 Ca 0.30 -0.43 0.00 0.00 0.42 0.00 0.00 57.03 57.32 2pfu h ASP 120 Cb -0.04 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 40.81 2pfu h ASP 120 CO -0.06 1.21 0.29 0.74 -2.88 0.00 0.00 179.24 178.54 2pfu h THR 121 N 0.31 1.13 0.00 2.25 2.02 -1.09 -0.61 112.91 116.92 2pfu h THR 121 Ca -0.06 -0.25 -0.13 0.00 0.77 0.00 0.00 66.41 66.74 2pfu h THR 121 Cb 1.45 0.48 -0.02 0.00 -1.74 0.00 0.00 68.15 68.33 2pfu h THR 121 CO 0.15 0.12 -0.62 0.17 0.37 0.00 0.00 175.52 175.71 2pfu h LEU 122 N 0.61 0.00 -0.05 2.58 8.10 -1.34 -2.68 115.31 122.53 2pfu h LEU 122 Ca 0.16 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 58.14 2pfu h LEU 122 Cb -0.05 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 40.17 2pfu h LEU 122 CO -0.03 0.62 -0.01 0.45 -4.11 0.00 0.00 178.44 175.35 2pfu h HIS 123 N 0.00 0.11 0.00 0.17 3.86 -0.88 -2.63 115.15 115.78 2pfu h HIS 123 Ca -0.01 -0.02 -0.04 0.00 -1.16 0.00 0.00 60.37 59.14 2pfu h HIS 123 Cb 1.27 -0.03 -0.01 0.00 1.06 0.00 0.00 27.41 29.71 2pfu h HIS 123 CO 0.00 0.44 -0.20 -0.56 0.86 0.00 0.00 177.93 178.47 2pfu h GLN 124 N -0.25 0.00 -0.63 2.45 3.07 -1.18 -2.43 115.11 116.14 2pfu h GLN 124 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.75 2pfu h GLN 124 Cb 0.40 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.96 2pfu h GLN 124 CO 0.00 0.20 0.00 0.00 0.09 0.00 0.00 178.83 179.12 2pfu n ALA 125 N -2.23 3.01 0.00 0.06 0.00 -1.01 -5.02 120.51 115.32 2pfu n ALA 125 Ca -0.00 -1.05 0.00 0.00 0.00 0.00 0.00 53.44 52.39 2pfu n ALA 125 Cb 0.39 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.80 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 0.71 1.43 3.00 0.00 0.00 -0.92 -5.00 105.19 104.41 2pfu n GLY 126 Ca 0.17 -0.79 -0.04 0.00 0.00 0.00 0.00 46.02 45.36 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 3.91 -2.12 -0.10 1.61 4.01 -1.25 -4.22 117.16 119.01 2pfu n TYR 127 Ca 0.00 0.92 0.06 0.00 -0.16 0.00 0.00 57.90 58.72 2pfu n TYR 127 Cb 0.00 -2.53 0.15 0.00 -0.31 0.00 0.00 39.34 36.65 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 0.82 2.85 -3.25 7.72 4.77 -1.26 -4.73 117.00 123.93 2pfu n LEU 128 Ca 0.00 -1.87 -0.24 0.00 -0.03 0.00 0.00 56.01 53.87 2pfu n LEU 128 Cb 0.31 -0.21 -0.08 0.00 -2.33 0.00 0.00 43.42 41.11 2pfu n LEU 128 CO 0.26 0.70 -0.28 0.29 -1.33 0.00 0.00 177.39 177.03 2pfu n LYS 129 N 0.59 0.49 -3.98 3.23 5.02 -1.26 -5.08 118.16 117.17 2pfu n LYS 129 Ca 0.12 -3.12 -0.34 0.00 -2.02 0.00 0.00 58.31 52.95 2pfu n LYS 129 Cb 0.42 -1.41 -0.14 0.00 -0.02 0.00 0.00 35.03 33.87 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 -0.56 2.68 0.17 -0.18 -1.09 -1.26 -2.54 121.20 118.42 2pfu s ILE 130 Ca 0.34 -1.34 -0.30 0.00 -2.23 0.00 0.00 60.65 57.12 2pfu s ILE 130 Cb 0.11 -2.48 -0.08 0.00 -1.58 0.00 0.00 42.46 38.43 2pfu s ILE 130 CO -0.15 0.03 1.23 -0.83 -1.23 0.00 0.00 174.94 173.99 2pfu s GLY 131 N 1.23 2.56 -0.72 6.18 0.00 0.90 -4.89 107.32 112.58 2pfu s GLY 131 Ca -0.04 0.99 -0.20 0.00 0.00 0.00 0.00 44.72 45.46 2pfu s GLY 131 CO -0.04 1.95 0.92 1.08 0.00 0.00 0.00 173.10 177.01 2pfu s LEU 132 N -0.01 5.01 0.40 0.66 1.43 -1.26 -1.59 118.68 123.32 2pfu s LEU 132 Ca 0.55 -1.51 -0.27 0.00 -1.03 0.00 0.00 54.13 51.86 2pfu s LEU 132 Cb -0.33 -2.37 -0.10 0.00 0.03 0.00 0.00 46.19 43.42 2pfu s LEU 132 CO 0.36 -1.19 1.47 0.55 0.23 0.00 0.00 176.35 177.77 2pfu n VAL 133 N 5.58 2.21 0.00 -1.59 3.14 -1.26 -4.56 118.33 121.86 2pfu n VAL 133 Ca 0.03 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.91 2pfu n VAL 133 Cb 0.46 -1.94 0.00 0.00 -1.06 0.00 0.00 33.84 31.30 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 0.49 0.72 2.29 7.55 0.00 -1.26 -4.96 105.19 110.02 2pfu n GLY 134 Ca 0.02 -0.66 -0.36 0.00 0.00 0.00 0.00 46.02 45.02 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 0.00 3.56 -3.39 1.61 1.02 -1.26 -4.71 120.64 117.47 2pfu n GLU 135 Ca 0.00 -2.14 -0.14 0.00 -0.02 0.00 0.00 57.16 54.86 2pfu n GLU 135 Cb 0.00 -2.70 -0.09 0.00 -0.02 0.00 0.00 31.44 28.63 2pfu n GLU 135 CO 0.00 0.00 0.00 -2.00 1.18 0.00 0.00 177.13 176.31 2pfu s GLU 136 N 1.82 0.32 0.44 3.49 -6.30 -1.26 -5.15 118.70 112.06 2pfu s GLU 136 Ca 0.69 0.10 0.08 0.00 -2.50 0.00 0.00 54.97 53.34 2pfu s GLU 136 Cb 0.20 -0.64 -0.01 0.00 0.00 0.00 0.00 34.13 33.68 2pfu s GLU 136 CO -0.06 -0.89 0.40 0.99 0.02 0.00 0.00 175.26 175.72 2pfu s THR 137 N 2.43 2.53 0.24 -1.70 2.01 -1.26 -5.14 115.64 114.75 2pfu s THR 137 Ca 0.10 -1.34 -0.07 0.00 0.31 0.00 0.00 61.69 60.69 2pfu s THR 137 Cb -0.14 -2.87 0.03 0.00 0.01 0.00 0.00 72.50 69.52 2pfu s THR 137 CO -0.26 0.00 0.44 0.00 -0.69 0.00 0.00 174.62 174.12 2pfu n ALA 138 N -1.61 -0.88 -3.85 7.40 0.00 -1.26 -5.19 120.51 115.12 2pfu n ALA 138 Ca 0.04 -0.84 -0.04 0.00 0.00 0.00 0.00 53.44 52.60 2pfu n ALA 138 Cb 0.62 0.67 0.02 0.00 0.00 0.00 0.00 19.45 20.75 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 -2.16 1.50 -0.01 0.00 2.20 -1.26 -5.19 119.74 114.81 2pfu s LYS 139 Ca 0.12 -0.95 -0.30 0.00 -0.36 0.00 0.00 55.97 54.48 2pfu s LYS 139 Cb -0.02 0.43 0.10 0.00 -1.51 0.00 0.00 37.83 36.83 2pfu s LYS 139 CO 0.09 -0.70 1.09 0.00 -0.36 0.00 0.00 175.35 175.46 2pfu s ALA 140 N -2.34 -1.94 0.00 3.13 0.00 -1.26 -5.38 121.76 113.96 2pfu s ALA 140 Ca 0.19 0.82 0.00 0.00 0.00 0.00 0.00 51.96 52.97 2pfu s ALA 140 Cb -0.03 0.34 0.00 0.00 0.00 0.00 0.00 23.12 23.43 2pfu s ALA 140 CO 0.06 -0.86 0.00 0.36 0.00 0.00 0.00 175.76 175.32