#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 -0.40 1.38 7.83 -1.08 -1.26 -5.17 116.67 117.97 2pfu s ASP 44 Ca 0.00 0.72 -0.22 0.00 -0.52 0.00 0.00 52.55 52.53 2pfu s ASP 44 Cb 0.00 0.85 0.34 0.00 -1.46 0.00 0.00 42.92 42.65 2pfu s ASP 44 CO 0.00 -0.12 0.95 1.33 0.52 0.00 0.00 175.17 177.85 2pfu n VAL 45 N 2.50 0.00 -3.04 1.11 0.24 -1.26 -4.96 118.33 112.92 2pfu n VAL 45 Ca -0.14 -0.21 -0.41 0.00 -2.04 0.00 0.00 64.34 61.54 2pfu n VAL 45 Cb 0.56 -1.08 -0.06 0.00 -1.47 0.00 0.00 33.84 31.79 2pfu n VAL 45 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 2pfu s LYS 46 N -5.21 4.11 0.41 7.34 3.01 -1.26 -5.05 119.74 123.09 2pfu s LYS 46 Ca 0.67 0.64 0.07 0.00 -1.01 0.00 0.00 55.97 56.34 2pfu s LYS 46 Cb -0.09 -3.66 -0.07 0.00 -1.01 0.00 0.00 37.83 32.99 2pfu s LYS 46 CO 0.54 -0.47 0.05 0.14 0.51 0.00 0.00 175.35 176.13 2pfu s VAL 47 N 2.62 2.06 -0.02 3.17 -7.23 -1.26 -5.16 120.40 114.59 2pfu s VAL 47 Ca 0.29 -1.93 -0.09 0.00 -1.81 0.00 0.00 61.98 58.44 2pfu s VAL 47 Cb -0.15 -2.99 0.01 0.00 0.56 0.00 0.00 36.38 33.81 2pfu s VAL 47 CO 0.09 0.00 0.19 0.54 -0.31 0.00 0.00 175.10 175.61 2pfu s ASN 48 N -3.76 -0.07 -0.40 4.85 4.22 -1.26 -5.10 114.94 113.42 2pfu s ASN 48 Ca 0.36 -0.02 0.07 0.00 -2.14 0.00 0.00 52.86 51.13 2pfu s ASN 48 Cb 0.08 0.27 0.23 0.00 1.28 0.00 0.00 41.25 43.12 2pfu s ASN 48 CO 0.19 -0.33 0.50 0.18 -2.04 0.00 0.00 177.10 175.60 2pfu n LEU 49 N 1.69 -0.13 -4.66 3.54 4.77 -1.26 -5.13 117.00 115.82 2pfu n LEU 49 Ca -0.21 -4.55 -0.29 0.00 -0.03 0.00 0.00 56.01 50.94 2pfu n LEU 49 Cb 0.56 0.63 0.19 0.00 -2.33 0.00 0.00 43.42 42.47 2pfu n LEU 49 CO 0.21 2.02 0.63 -2.16 -1.33 0.00 0.00 177.39 176.77 2pfu s PRO 50 N -0.83 0.05 -0.30 3.23 0.04 -1.26 -5.08 135.00 130.85 2pfu s PRO 50 Ca 0.34 0.39 -0.15 0.00 0.04 0.00 0.00 61.00 61.63 2pfu s PRO 50 Cb 0.14 -1.70 0.18 0.00 0.04 0.00 0.00 34.50 33.16 2pfu s PRO 50 CO -0.13 -2.96 1.13 0.00 0.04 0.00 0.00 177.00 175.08 2pfu s ALA 51 N -2.97 -3.96 -0.12 8.56 0.00 -1.26 -5.17 121.76 116.83 2pfu s ALA 51 Ca 0.66 1.36 -0.18 0.00 0.00 0.00 0.00 51.96 53.80 2pfu s ALA 51 Cb -0.17 -2.71 0.04 0.00 0.00 0.00 0.00 23.12 20.28 2pfu s ALA 51 CO 0.57 -1.78 0.46 0.45 0.00 0.00 0.00 175.76 175.46 2pfu s SER 52 N 2.97 -0.44 -0.02 0.00 0.15 -1.26 -5.17 113.70 109.94 2pfu s SER 52 Ca 0.10 0.69 -0.28 0.00 0.70 0.00 0.00 55.95 57.16 2pfu s SER 52 Cb -0.05 0.73 0.06 0.00 -1.71 0.00 0.00 66.02 65.05 2pfu s SER 52 CO -0.15 -0.30 0.62 0.28 1.20 0.00 0.00 173.24 174.89 2pfu s THR 53 N -0.37 0.01 -0.27 6.45 -1.32 -1.26 -5.15 115.64 113.73 2pfu s THR 53 Ca -0.05 -0.07 -0.01 0.00 -1.21 0.00 0.00 61.69 60.35 2pfu s THR 53 Cb -0.03 -0.96 0.14 0.00 -1.51 0.00 0.00 72.50 70.14 2pfu s THR 53 CO 0.03 -0.04 0.36 -0.55 -2.21 0.00 0.00 174.62 172.21 2pfu s SER 54 N -1.40 0.72 -0.23 8.08 0.15 -1.26 -5.14 113.70 114.61 2pfu s SER 54 Ca -0.10 -0.26 -0.29 0.00 0.70 0.00 0.00 55.95 56.01 2pfu s SER 54 Cb -0.01 0.92 0.16 0.00 -1.71 0.00 0.00 66.02 65.37 2pfu s SER 54 CO 0.06 -0.34 1.18 0.28 1.20 0.00 0.00 173.24 175.62 2pfu s THR 55 N 2.49 0.00 0.37 6.45 -1.32 -1.26 -5.18 115.64 117.19 2pfu s THR 55 Ca 0.10 0.00 -0.06 0.00 -1.21 0.00 0.00 61.69 60.52 2pfu s THR 55 Cb -0.14 -1.00 0.09 0.00 -1.51 0.00 0.00 72.50 69.94 2pfu s THR 55 CO -0.25 0.00 0.33 -0.81 -2.21 0.00 0.00 174.62 171.68 2pfu n PRO 56 N 0.95 -1.67 -2.91 7.08 -0.04 -1.26 -5.06 135.00 132.09 2pfu n PRO 56 Ca -0.07 -0.53 -0.13 0.00 -0.04 0.00 0.00 63.50 62.73 2pfu n PRO 56 Cb 0.58 -0.50 0.00 0.00 -0.04 0.00 0.00 33.50 33.54 2pfu n PRO 56 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 2pfu n GLN 57 N -2.52 0.71 -2.26 0.54 -0.06 -1.26 -5.14 117.38 107.38 2pfu n GLN 57 Ca 0.05 -2.26 -0.37 0.00 -2.00 0.00 0.00 57.00 52.41 2pfu n GLN 57 Cb 0.18 -1.40 -0.01 0.00 -4.06 0.00 0.00 30.24 24.94 2pfu n GLN 57 CO 0.00 0.00 0.00 -1.25 -0.20 0.00 0.00 177.06 175.61 2pfu s PRO 58 N 0.14 3.80 -0.45 3.69 0.04 -1.26 -5.02 135.00 135.95 2pfu s PRO 58 Ca 0.33 1.79 0.07 0.00 0.04 0.00 0.00 61.00 63.23 2pfu s PRO 58 Cb 0.18 -2.45 0.23 0.00 0.04 0.00 0.00 34.50 32.49 2pfu s PRO 58 CO -0.19 -0.52 0.51 0.54 0.04 0.00 0.00 177.00 177.38 2pfu n ARG 59 N -0.39 0.91 -1.12 4.56 1.74 -1.26 -5.13 116.66 115.97 2pfu n ARG 59 Ca 0.07 -3.49 -0.29 0.00 -0.77 0.00 0.00 57.85 53.36 2pfu n ARG 59 Cb 0.48 -1.54 0.21 0.00 -1.02 0.00 0.00 32.46 30.59 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 -1.08 -0.54 -0.64 5.56 0.04 -1.26 -5.00 135.00 132.08 2pfu s PRO 60 Ca 0.35 0.18 0.04 0.00 0.04 0.00 0.00 61.00 61.61 2pfu s PRO 60 Cb 0.12 -1.65 0.33 0.00 0.04 0.00 0.00 34.50 33.34 2pfu s PRO 60 CO -0.12 -3.31 1.04 0.39 0.04 0.00 0.00 177.00 175.04 2pfu n GLU 61 N -4.52 3.45 -2.61 4.56 1.02 -1.26 -5.07 120.64 116.22 2pfu n GLU 61 Ca 0.09 -4.83 -0.28 0.00 -0.02 0.00 0.00 57.16 52.12 2pfu n GLU 61 Cb 0.59 -2.27 -0.00 0.00 -0.02 0.00 0.00 31.44 29.73 2pfu n GLU 61 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 2pfu s LYS 62 N -3.50 3.58 0.29 3.49 -0.14 -1.26 -5.04 119.74 117.16 2pfu s LYS 62 Ca 0.47 0.28 -0.29 0.00 -1.36 0.00 0.00 55.97 55.07 2pfu s LYS 62 Cb 0.26 -2.36 -0.10 0.00 -1.68 0.00 0.00 37.83 33.96 2pfu s LYS 62 CO -0.13 -0.21 1.24 -1.25 -0.76 0.00 0.00 175.35 174.25 2pfu s PRO 63 N -4.63 4.45 -0.23 -1.68 0.04 -1.26 -5.00 135.00 126.70 2pfu s PRO 63 Ca 0.49 2.05 -0.22 0.00 0.04 0.00 0.00 61.00 63.35 2pfu s PRO 63 Cb -0.10 -3.13 -0.02 0.00 0.04 0.00 0.00 34.50 31.29 2pfu s PRO 63 CO 0.43 -0.07 0.72 0.08 0.04 0.00 0.00 177.00 178.21 2pfu s VAL 64 N -0.92 4.93 -0.06 -0.36 1.01 -1.26 -5.05 120.40 118.69 2pfu s VAL 64 Ca 0.49 1.36 0.03 0.00 0.00 0.00 0.00 61.98 63.86 2pfu s VAL 64 Cb -0.37 -4.02 0.00 0.00 0.00 0.00 0.00 36.38 31.99 2pfu s VAL 64 CO 0.46 0.01 -0.17 -0.47 0.00 0.00 0.00 175.10 174.94 2pfu s TYR 65 N 2.43 1.80 -0.12 5.22 6.14 -1.26 -2.26 117.35 129.30 2pfu s TYR 65 Ca 0.31 -0.63 -0.03 0.00 0.64 0.00 0.00 57.07 57.37 2pfu s TYR 65 Cb -0.16 -1.24 -0.03 0.00 0.42 0.00 0.00 41.96 40.95 2pfu s TYR 65 CO 0.09 -0.26 -0.03 -0.51 0.64 0.00 0.00 175.55 175.48 2pfu s LEU 66 N 0.33 3.35 -0.13 6.97 1.43 -0.72 -4.85 118.68 125.06 2pfu s LEU 66 Ca -0.11 -0.03 -0.00 0.00 -1.03 0.00 0.00 54.13 52.96 2pfu s LEU 66 Cb -0.14 -1.78 0.03 0.00 0.03 0.00 0.00 46.19 44.32 2pfu s LEU 66 CO 0.04 0.26 -0.08 -0.44 0.23 0.00 0.00 176.35 176.36 2pfu s SER 67 N -0.17 2.46 0.25 2.29 0.01 -1.24 -1.52 113.70 115.77 2pfu s SER 67 Ca 0.04 -0.44 0.11 0.00 1.31 0.00 0.00 55.95 56.97 2pfu s SER 67 Cb -0.13 -0.93 -0.05 0.00 0.21 0.00 0.00 66.02 65.13 2pfu s SER 67 CO 0.02 -0.12 -0.13 -0.69 0.41 0.00 0.00 173.24 172.72 2pfu s VAL 68 N 1.64 2.85 0.32 3.43 1.01 -0.72 -0.09 120.40 128.84 2pfu s VAL 68 Ca 0.04 -2.09 -0.09 0.00 0.00 0.00 0.00 61.98 59.84 2pfu s VAL 68 Cb -0.13 -2.47 0.01 0.00 0.00 0.00 0.00 36.38 33.79 2pfu s VAL 68 CO -0.09 -0.30 0.56 -1.59 0.00 0.00 0.00 175.10 173.68 2pfu s LYS 69 N -3.31 1.88 1.34 2.72 -2.85 0.54 -1.96 119.74 118.10 2pfu s LYS 69 Ca 0.28 -1.51 0.00 0.00 -1.00 0.00 0.00 55.97 53.74 2pfu s LYS 69 Cb -0.06 0.50 0.00 0.00 -2.06 0.00 0.00 37.83 36.21 2pfu s LYS 69 CO 0.16 -0.81 0.00 0.00 0.10 0.00 0.00 175.35 174.79 2pfu n ALA 70 N -0.50 0.00 -0.33 0.59 0.00 -1.26 -1.34 120.51 117.66 2pfu n ALA 70 Ca -0.02 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.55 2pfu n ALA 70 Cb 0.61 0.00 0.32 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 0.65 0.00 0.00 3.32 -2.01 -3.41 116.42 114.97 2pfu h ASP 71 Ca 0.00 0.11 0.00 0.00 0.02 0.00 0.00 57.03 57.16 2pfu h ASP 71 Cb 0.00 0.01 0.00 0.00 0.22 0.00 0.00 39.33 39.56 2pfu h ASP 71 CO 0.00 0.18 0.00 -0.46 -1.72 0.00 0.00 179.24 177.24 2pfu n ASN 72 N -4.86 0.00 -3.69 6.45 0.23 -1.18 -4.74 115.26 107.48 2pfu n ASN 72 Ca 0.23 0.00 -0.12 0.00 -0.53 0.00 0.00 54.58 54.16 2pfu n ASN 72 Cb 0.60 0.00 -0.12 0.00 -2.08 0.00 0.00 39.78 38.18 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.94 -0.93 0.00 0.00 177.26 175.39 2pfu s SER 73 N 0.00 -0.15 0.06 0.53 1.04 -0.45 -4.77 113.70 109.97 2pfu s SER 73 Ca 0.00 0.70 -0.16 0.00 0.48 0.00 0.00 55.95 56.97 2pfu s SER 73 Cb 0.00 0.71 -0.06 0.00 0.10 0.00 0.00 66.02 66.77 2pfu s SER 73 CO 0.00 -0.20 0.49 -0.04 0.98 0.00 0.00 173.24 174.47 2pfu s MET 74 N 1.82 4.01 -0.33 4.02 -1.94 -1.23 -0.34 119.30 125.31 2pfu s MET 74 Ca -0.05 0.51 0.02 0.00 -1.71 0.00 0.00 55.69 54.46 2pfu s MET 74 Cb -0.11 -3.15 0.15 0.00 2.01 0.00 0.00 34.83 33.74 2pfu s MET 74 CO -0.10 0.62 0.35 0.12 -0.01 0.00 0.00 175.02 176.00 2pfu s PHE 75 N -1.20 -0.45 0.59 -0.03 2.19 0.87 -2.48 117.98 117.48 2pfu s PHE 75 Ca 0.29 -0.45 -0.10 0.00 0.33 0.00 0.00 56.93 57.00 2pfu s PHE 75 Cb -0.17 -0.39 -0.04 0.00 -1.31 0.00 0.00 43.02 41.11 2pfu s PHE 75 CO 0.17 -0.96 0.98 0.42 1.83 0.00 0.00 175.22 177.66 2pfu s ILE 76 N 1.90 4.75 -0.67 3.12 -1.09 -0.76 -4.38 121.20 124.07 2pfu s ILE 76 Ca 0.13 0.75 -0.28 0.00 -2.23 0.00 0.00 60.65 59.02 2pfu s ILE 76 Cb -0.14 -3.87 -0.13 0.00 -1.58 0.00 0.00 42.46 36.74 2pfu s ILE 76 CO -0.17 -1.09 2.51 0.61 -1.23 0.00 0.00 174.94 175.56 2pfu n GLY 77 N -2.65 -0.04 2.43 6.18 0.00 -1.26 -0.15 105.19 109.69 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 13.55 -4.98 -3.06 1.61 5.15 -1.26 -4.92 115.26 121.34 2pfu n ASN 78 Ca 0.48 0.28 -0.17 0.00 -0.60 0.00 0.00 54.58 54.57 2pfu n ASN 78 Cb 0.34 -3.99 -0.04 0.00 -0.53 0.00 0.00 39.78 35.56 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 -0.84 -1.54 -4.77 1.20 8.00 0.78 -5.14 116.55 114.23 2pfu n ASP 79 Ca -0.18 -2.76 -0.37 0.00 0.71 0.00 0.00 54.79 52.20 2pfu n ASP 79 Cb 0.58 0.46 -0.01 0.00 -0.02 0.00 0.00 41.12 42.13 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 0.09 3.74 0.33 -0.24 0.04 -1.25 -1.83 135.00 135.89 2pfu s PRO 80 Ca 0.33 1.76 -0.05 0.00 0.04 0.00 0.00 61.00 63.08 2pfu s PRO 80 Cb 0.10 -2.39 0.02 0.00 0.04 0.00 0.00 34.50 32.27 2pfu s PRO 80 CO -0.15 -0.56 0.51 1.33 0.04 0.00 0.00 177.00 178.17 2pfu n VAL 81 N -0.52 0.00 -4.56 -0.36 0.24 -1.03 -4.87 118.33 107.22 2pfu n VAL 81 Ca 0.07 -1.42 -0.26 0.00 -2.04 0.00 0.00 64.34 60.70 2pfu n VAL 81 Cb 0.48 0.97 -0.10 0.00 -1.47 0.00 0.00 33.84 33.72 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 -2.62 1.45 -1.07 3.34 2.01 -1.26 -3.48 115.64 114.00 2pfu s THR 82 Ca 0.23 -2.00 0.17 0.00 0.31 0.00 0.00 61.69 60.40 2pfu s THR 82 Cb -0.02 -2.76 0.17 0.00 0.01 0.00 0.00 72.50 69.91 2pfu s THR 82 CO 0.17 0.00 1.55 -0.90 -0.69 0.00 0.00 174.62 174.75 2pfu n ASP 83 N -0.92 0.00 -0.04 3.53 5.68 -1.26 -0.10 116.55 123.44 2pfu n ASP 83 Ca -0.06 0.42 -0.09 0.00 -0.50 0.00 0.00 54.79 54.56 2pfu n ASP 83 Cb 0.67 -0.46 -0.15 0.00 -1.14 0.00 0.00 41.12 40.04 2pfu n ASP 83 CO 0.00 0.00 0.00 1.21 -1.33 0.00 0.00 177.20 177.08 2pfu n GLU 84 N -1.46 0.65 -0.16 0.11 2.13 -1.26 -4.25 120.64 116.40 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 -1.72 0.13 0.00 0.27 0.00 0.00 31.44 30.31 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 -2.99 1.45 -0.11 6.31 5.66 -1.05 -4.64 114.28 118.91 2pfu n THR 85 Ca -0.22 -1.44 -0.07 0.00 -3.05 0.00 0.00 64.05 59.27 2pfu n THR 85 Cb 1.08 0.19 0.10 0.00 -1.55 0.00 0.00 70.33 70.15 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 0.95 0.81 0.05 1.09 -1.53 -0.68 -0.21 114.93 115.41 2pfu h MET 86 Ca 0.00 -0.29 -0.00 0.00 -3.44 0.00 0.00 59.70 55.96 2pfu h MET 86 Cb 0.86 -0.06 0.00 0.00 -0.55 0.00 0.00 31.60 31.86 2pfu h MET 86 CO 0.05 0.91 -0.03 0.82 0.14 0.00 0.00 176.91 178.80 2pfu h ILE 87 N 0.73 1.24 0.05 1.77 1.08 -1.84 -2.14 117.51 118.41 2pfu h ILE 87 Ca 0.11 -1.59 0.01 0.00 -0.39 0.00 0.00 64.86 63.01 2pfu h ILE 87 Cb 0.65 2.20 -0.02 0.00 -3.07 0.00 0.00 36.82 36.58 2pfu h ILE 87 CO 0.05 0.36 -0.10 0.71 -0.69 0.00 0.00 178.15 178.48 2pfu h THR 88 N -0.85 0.75 -0.80 -0.27 1.35 -1.85 -2.40 112.91 108.85 2pfu h THR 88 Ca -0.01 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.85 2pfu h THR 88 Cb 0.65 0.75 -0.04 0.00 -1.73 0.00 0.00 68.15 67.79 2pfu h THR 88 CO 0.01 0.00 0.47 0.00 -0.25 0.00 0.00 175.52 175.75 2pfu h ALA 89 N 0.72 1.32 -0.36 6.62 0.00 -1.16 -2.26 119.26 124.14 2pfu h ALA 89 Ca 0.02 -0.10 0.06 0.00 0.00 0.00 0.00 54.91 54.89 2pfu h ALA 89 Cb 0.22 -0.32 -0.05 0.00 0.00 0.00 0.00 17.79 17.63 2pfu h ALA 89 CO -0.06 0.57 0.02 -0.07 0.00 0.00 0.00 179.25 179.71 2pfu h LEU 90 N 1.10 -0.10 -1.30 0.00 3.38 -0.93 -0.80 115.31 116.66 2pfu h LEU 90 Ca 0.29 0.08 -0.07 0.00 0.09 0.00 0.00 57.88 58.26 2pfu h LEU 90 Cb -0.02 0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 2pfu h LEU 90 CO -0.05 -0.02 -0.35 0.78 0.09 0.00 0.00 178.44 178.89 2pfu h ASN 91 N 0.12 0.00 0.25 -0.43 4.21 -1.13 0.21 115.58 118.81 2pfu h ASN 91 Ca 0.17 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.63 2pfu h ASN 91 Cb 0.23 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.42 2pfu h ASN 91 CO -0.27 0.35 -0.26 0.00 -1.29 0.00 0.00 177.43 175.96 2pfu h ALA 92 N 1.65 1.55 0.02 -0.83 0.00 -0.59 0.24 119.26 121.30 2pfu h ALA 92 Ca -0.00 -0.24 -0.36 0.00 0.00 0.00 0.00 54.91 54.30 2pfu h ALA 92 Cb 0.62 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.32 2pfu h ALA 92 CO 0.05 0.34 -2.05 1.28 0.00 0.00 0.00 179.25 178.87 2pfu n LEU 93 N -4.22 2.25 0.27 0.00 4.77 -0.77 -4.28 117.00 115.02 2pfu n LEU 93 Ca -0.02 0.25 0.14 0.00 -0.03 0.00 0.00 56.01 56.35 2pfu n LEU 93 Cb 0.32 -0.94 0.70 0.00 -2.33 0.00 0.00 43.42 41.17 2pfu n LEU 93 CO 0.38 0.61 0.96 0.71 -1.33 0.00 0.00 177.39 178.72 2pfu h THR 94 N -0.60 0.34 -5.03 -5.08 1.35 -0.63 -3.47 112.91 99.78 2pfu h THR 94 Ca -0.52 -0.62 -0.25 0.00 -0.55 0.00 0.00 66.41 64.46 2pfu h THR 94 Cb 1.66 1.46 0.15 0.00 -1.73 0.00 0.00 68.15 69.69 2pfu h THR 94 CO -0.20 0.10 -0.66 1.21 -0.25 0.00 0.00 175.52 175.72 2pfu n GLU 95 N -3.36 -4.46 -3.57 4.72 2.13 0.84 -3.08 120.64 113.87 2pfu n GLU 95 Ca -0.01 0.71 -0.23 0.00 0.66 0.00 0.00 57.16 58.29 2pfu n GLU 95 Cb 0.29 -5.24 0.08 0.00 0.27 0.00 0.00 31.44 26.84 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 -1.16 -0.51 3.11 8.31 0.00 -1.16 -4.98 105.19 108.81 2pfu n GLY 96 Ca -0.19 0.23 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 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 -6.21 2.08 -0.22 1.61 1.02 -1.18 -4.93 119.74 111.92 2pfu s LYS 97 Ca 0.53 -1.57 0.07 0.00 0.02 0.00 0.00 55.97 55.02 2pfu s LYS 97 Cb -0.23 -3.27 -0.21 0.00 -0.52 0.00 0.00 37.83 33.60 2pfu s LYS 97 CO 0.72 -0.82 -0.05 1.63 -0.92 0.00 0.00 175.35 175.91 2pfu n LYS 98 N 4.51 0.67 -0.29 1.68 4.01 -1.26 -4.36 118.16 123.13 2pfu n LYS 98 Ca -0.06 0.11 0.16 0.00 -0.51 0.00 0.00 58.31 58.01 2pfu n LYS 98 Cb 0.42 -1.54 0.43 0.00 -0.51 0.00 0.00 35.03 33.83 2pfu n LYS 98 CO 0.00 0.00 0.00 0.38 -1.11 0.00 0.00 177.40 176.67 2pfu h ASP 99 N 0.00 0.57 -1.74 4.39 2.03 -1.92 -3.41 116.42 116.36 2pfu h ASP 99 Ca -0.55 0.06 -0.62 0.00 -0.73 0.00 0.00 57.03 55.19 2pfu h ASP 99 Cb 2.03 -0.04 0.00 0.00 -0.83 0.00 0.00 39.33 40.49 2pfu h ASP 99 CO -0.03 0.23 1.33 0.41 -1.03 0.00 0.00 179.24 180.14 2pfu n THR 100 N -4.60 0.40 -1.64 1.15 -1.04 -1.26 -4.85 114.28 102.43 2pfu n THR 100 Ca 0.21 -0.27 -0.46 0.00 -2.04 0.00 0.00 64.05 61.49 2pfu n THR 100 Cb 0.63 -2.04 -0.04 0.00 -1.82 0.00 0.00 70.33 67.06 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 6.61 0.58 -3.99 12.58 -1.04 -1.26 -4.88 114.28 122.87 2pfu n THR 101 Ca 0.31 -0.19 -0.35 0.00 -2.04 0.00 0.00 64.05 61.78 2pfu n THR 101 Cb 0.33 -2.11 -0.12 0.00 -1.82 0.00 0.00 70.33 66.60 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 5.16 4.03 -0.18 12.58 1.01 -1.03 -4.26 121.20 138.52 2pfu s ILE 102 Ca 0.94 -0.28 -0.26 0.00 0.00 0.00 0.00 60.65 61.06 2pfu s ILE 102 Cb -0.57 -2.84 -0.01 0.00 0.01 0.00 0.00 42.46 39.06 2pfu s ILE 102 CO 0.46 0.41 0.85 -0.36 0.00 0.00 0.00 174.94 176.30 2pfu s PHE 103 N 1.13 3.40 -0.57 3.97 0.40 -0.96 -0.10 117.98 125.25 2pfu s PHE 103 Ca 0.03 1.26 -0.20 0.00 -0.60 0.00 0.00 56.93 57.43 2pfu s PHE 103 Cb -0.14 -3.04 0.08 0.00 0.51 0.00 0.00 43.02 40.42 2pfu s PHE 103 CO 0.02 -0.28 0.73 0.12 0.70 0.00 0.00 175.22 176.51 2pfu s PHE 104 N 2.32 2.95 -0.17 0.36 5.36 -0.61 -1.75 117.98 126.45 2pfu s PHE 104 Ca 0.38 -0.69 -0.02 0.00 -0.96 0.00 0.00 56.93 55.65 2pfu s PHE 104 Cb -0.16 -3.89 -0.01 0.00 -0.34 0.00 0.00 43.02 38.62 2pfu s PHE 104 CO 0.11 -1.26 -0.09 0.50 -1.46 0.00 0.00 175.22 173.03 2pfu s ARG 105 N 2.95 3.42 0.06 10.12 6.06 -0.58 -3.99 118.95 137.00 2pfu s ARG 105 Ca 0.16 -0.64 0.02 0.00 -2.50 0.00 0.00 55.73 52.76 2pfu s ARG 105 Cb -0.21 -2.81 -0.03 0.00 0.06 0.00 0.00 34.95 31.96 2pfu s ARG 105 CO 0.10 0.07 -0.07 0.00 -2.50 0.00 0.00 175.30 172.89 2pfu s ALA 106 N 0.77 0.66 0.88 6.12 0.00 -1.26 -1.76 121.76 127.17 2pfu s ALA 106 Ca -0.03 -0.97 -0.14 0.00 0.00 0.00 0.00 51.96 50.82 2pfu s ALA 106 Cb -0.15 0.10 0.01 0.00 0.00 0.00 0.00 23.12 23.09 2pfu s ALA 106 CO 0.02 -0.12 0.43 -3.47 0.00 0.00 0.00 175.76 172.61 2pfu n ASP 107 N 0.90 -1.86 -0.10 0.00 -0.08 -0.83 -4.86 116.55 109.73 2pfu n ASP 107 Ca -0.19 0.41 0.15 0.00 -1.51 0.00 0.00 54.79 53.65 2pfu n ASP 107 Cb 0.57 -1.21 0.85 0.00 2.34 0.00 0.00 41.12 43.68 2pfu n ASP 107 CO 0.00 0.00 0.00 2.29 0.12 0.00 0.00 177.20 179.61 2pfu n LYS 108 N -1.35 1.13 -1.09 -0.67 2.85 -1.26 -3.46 118.16 114.31 2pfu n LYS 108 Ca 0.08 -0.19 -0.17 0.00 -1.05 0.00 0.00 58.31 56.97 2pfu n LYS 108 Cb 0.52 -1.49 0.18 0.00 -0.65 0.00 0.00 35.03 33.59 2pfu n LYS 108 CO 0.00 0.00 0.00 -2.37 -0.05 0.00 0.00 177.40 174.98 2pfu n THR 109 N -0.76 2.95 -3.03 0.58 5.66 -1.26 -5.00 114.28 113.43 2pfu n THR 109 Ca 0.23 -2.40 -0.37 0.00 -3.05 0.00 0.00 64.05 58.46 2pfu n THR 109 Cb 0.16 -0.47 -0.06 0.00 -1.55 0.00 0.00 70.33 68.40 2pfu n THR 109 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 175.07 171.33 2pfu s VAL 110 N -3.42 4.48 0.50 1.08 1.01 -1.22 -4.82 120.40 118.01 2pfu s VAL 110 Ca 0.52 1.43 0.01 0.00 0.00 0.00 0.00 61.98 63.94 2pfu s VAL 110 Cb 0.45 -3.92 0.02 0.00 0.00 0.00 0.00 36.38 32.93 2pfu s VAL 110 CO 0.05 0.23 0.72 -1.81 0.00 0.00 0.00 175.10 174.30 2pfu s ASP 111 N -1.59 5.51 0.40 3.32 1.01 -1.26 -4.99 116.67 119.08 2pfu s ASP 111 Ca 0.43 0.08 0.18 0.00 0.71 0.00 0.00 52.55 53.96 2pfu s ASP 111 Cb -0.18 -1.12 0.86 0.00 1.01 0.00 0.00 42.92 43.50 2pfu s ASP 111 CO 0.22 -0.95 1.84 0.22 0.21 0.00 0.00 175.17 176.71 2pfu h TYR 112 N 0.23 0.00 0.00 4.23 3.20 -1.99 -2.46 116.97 120.17 2pfu h TYR 112 Ca -0.44 0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.36 2pfu h TYR 112 Cb 1.28 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 39.54 2pfu h TYR 112 CO 0.40 0.32 -0.35 0.93 -1.64 0.00 0.00 178.16 177.82 2pfu h GLU 113 N 0.00 0.00 0.00 1.82 3.07 -1.99 -2.19 114.58 115.30 2pfu h GLU 113 Ca -0.00 0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 58.86 2pfu h GLU 113 Cb 0.68 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.59 2pfu h GLU 113 CO 0.04 0.35 -0.00 1.15 -1.40 0.00 0.00 179.01 179.15 2pfu h THR 114 N 0.00 1.35 0.00 1.13 2.02 -1.76 -2.54 112.91 113.10 2pfu h THR 114 Ca -0.00 -1.99 -0.02 0.00 0.77 0.00 0.00 66.41 65.17 2pfu h THR 114 Cb 0.89 2.53 -0.00 0.00 -1.74 0.00 0.00 68.15 69.83 2pfu h THR 114 CO 0.05 0.45 -0.08 0.17 0.37 0.00 0.00 175.52 176.48 2pfu h LEU 115 N -0.99 0.00 0.00 2.58 8.10 -1.55 -0.79 115.31 122.67 2pfu h LEU 115 Ca -0.00 0.00 -0.13 0.00 0.11 0.00 0.00 57.88 57.86 2pfu h LEU 115 Cb 0.75 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.98 2pfu h LEU 115 CO 0.00 0.08 -0.50 -0.03 -4.11 0.00 0.00 178.44 173.88 2pfu h MET 116 N 0.00 0.34 -0.03 0.17 4.05 -1.49 -1.99 114.93 115.98 2pfu h MET 116 Ca -0.00 -0.37 -0.00 0.00 -0.28 0.00 0.00 59.70 59.05 2pfu h MET 116 Cb 0.16 0.10 -0.00 0.00 -0.80 0.00 0.00 31.60 31.07 2pfu h MET 116 CO 0.01 1.05 0.01 0.87 0.23 0.00 0.00 176.91 179.09 2pfu h LYS 117 N -0.22 0.05 -0.20 0.39 1.57 -1.06 -2.73 116.57 114.37 2pfu h LYS 117 Ca -0.06 -0.01 -0.05 0.00 -1.87 0.00 0.00 60.65 58.65 2pfu h LYS 117 Cb 1.23 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.52 2pfu h LYS 117 CO 0.10 0.23 -0.11 -0.39 -0.57 0.00 0.00 179.45 178.70 2pfu h VAL 118 N -0.13 1.19 0.22 0.50 -1.51 -1.27 -2.76 116.25 112.48 2pfu h VAL 118 Ca 0.01 -0.81 -0.00 0.00 -1.23 0.00 0.00 66.70 64.67 2pfu h VAL 118 Cb 0.19 1.16 -0.01 0.00 -2.13 0.00 0.00 31.29 30.51 2pfu h VAL 118 CO -0.00 0.26 -0.17 -0.03 -1.23 0.00 0.00 177.57 176.40 2pfu h MET 119 N 0.30 -0.38 -0.60 5.19 1.85 -1.13 0.25 114.93 120.40 2pfu h MET 119 Ca 0.06 0.03 0.03 0.00 -0.61 0.00 0.00 59.70 59.20 2pfu h MET 119 Cb 0.38 0.09 -0.04 0.00 0.43 0.00 0.00 31.60 32.46 2pfu h MET 119 CO 0.02 -0.25 0.37 0.22 -0.40 0.00 0.00 176.91 176.87 2pfu h ASP 120 N -0.39 0.61 -0.13 1.39 3.58 -1.35 -1.91 116.42 118.20 2pfu h ASP 120 Ca -0.01 0.00 -0.07 0.00 0.42 0.00 0.00 57.03 57.37 2pfu h ASP 120 Cb 0.35 -0.13 -0.02 0.00 1.72 0.00 0.00 39.33 41.26 2pfu h ASP 120 CO -0.01 0.43 -0.11 0.74 -2.88 0.00 0.00 179.24 177.41 2pfu h THR 121 N 0.73 1.22 -0.68 2.25 2.02 -1.22 -0.69 112.91 116.54 2pfu h THR 121 Ca 0.24 -0.96 -0.08 0.00 0.77 0.00 0.00 66.41 66.39 2pfu h THR 121 Cb 0.01 1.12 -0.03 0.00 -1.74 0.00 0.00 68.15 67.52 2pfu h THR 121 CO -0.10 0.31 0.13 0.25 0.37 0.00 0.00 175.52 176.49 2pfu h LEU 122 N 0.44 1.07 -0.01 2.58 7.12 0.23 -0.17 115.31 126.56 2pfu h LEU 122 Ca 0.08 -0.25 -0.02 0.00 0.13 0.00 0.00 57.88 57.83 2pfu h LEU 122 Cb 0.46 -0.28 0.00 0.00 -0.53 0.00 0.00 40.66 40.31 2pfu h LEU 122 CO 0.03 1.04 -0.06 0.45 -0.13 0.00 0.00 178.44 179.77 2pfu h HIS 123 N 1.04 0.08 0.00 1.25 3.86 -1.09 -3.10 115.15 117.19 2pfu h HIS 123 Ca 0.21 -0.04 0.00 0.00 -1.16 0.00 0.00 60.37 59.38 2pfu h HIS 123 Cb 0.42 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 28.88 2pfu h HIS 123 CO 0.03 0.75 0.00 0.00 0.86 0.00 0.00 177.93 179.57 2pfu n GLN 124 N -4.69 0.17 0.17 2.45 -0.00 -0.29 -1.35 117.38 113.83 2pfu n GLN 124 Ca -0.09 0.52 0.13 0.00 -0.00 0.00 0.00 57.00 57.56 2pfu n GLN 124 Cb 0.38 -1.91 0.29 0.00 -0.00 0.00 0.00 30.24 29.00 2pfu n GLN 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 2pfu h ALA 125 N 2.14 1.00 0.00 2.61 0.00 -0.97 -3.47 119.26 120.57 2pfu h ALA 125 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2pfu h ALA 125 Cb 0.20 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.99 2pfu h ALA 125 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 2pfu n GLY 126 N 1.17 2.64 3.71 0.00 0.00 -0.46 -5.04 105.19 107.20 2pfu n GLY 126 Ca 0.05 0.00 -0.56 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.74 2.08 -0.32 1.61 4.01 -1.18 -4.80 117.16 117.82 2pfu n TYR 127 Ca 0.00 0.47 0.00 0.00 -0.16 0.00 0.00 57.90 58.21 2pfu n TYR 127 Cb 0.00 -2.49 0.00 0.00 -0.31 0.00 0.00 39.34 36.54 2pfu n TYR 127 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 2pfu n LEU 128 N 5.63 0.66 -3.35 7.72 7.99 -1.26 -4.61 117.00 129.78 2pfu n LEU 128 Ca 0.26 -0.67 -0.26 0.00 -0.01 0.00 0.00 56.01 55.34 2pfu n LEU 128 Cb 0.15 0.00 -0.09 0.00 -0.11 0.00 0.00 43.42 43.37 2pfu n LEU 128 CO 0.80 0.16 -0.26 0.29 -1.51 0.00 0.00 177.39 176.88 2pfu n LYS 129 N -0.02 0.73 -4.03 3.23 4.01 -1.26 -5.08 118.16 115.73 2pfu n LYS 129 Ca 0.00 -3.42 -0.34 0.00 -0.51 0.00 0.00 58.31 54.04 2pfu n LYS 129 Cb 0.08 -1.57 -0.15 0.00 -0.51 0.00 0.00 35.03 32.88 2pfu n LYS 129 CO 0.00 0.00 0.00 0.42 -1.11 0.00 0.00 177.40 176.71 2pfu s ILE 130 N -0.80 2.54 0.47 -0.18 1.09 -1.26 -2.45 121.20 120.61 2pfu s ILE 130 Ca 0.34 -0.93 -0.21 0.00 -1.10 0.00 0.00 60.65 58.75 2pfu s ILE 130 Cb 0.10 -2.18 -0.09 0.00 -1.06 0.00 0.00 42.46 39.23 2pfu s ILE 130 CO -0.14 0.38 1.03 -0.83 -0.10 0.00 0.00 174.94 175.27 2pfu s GLY 131 N 1.32 2.51 -0.51 6.18 0.00 0.85 -4.88 107.32 112.79 2pfu s GLY 131 Ca 0.03 0.59 -0.15 0.00 0.00 0.00 0.00 44.72 45.18 2pfu s GLY 131 CO -0.08 0.91 0.45 -2.27 0.00 0.00 0.00 173.10 172.11 2pfu s LEU 132 N -3.36 5.98 0.46 0.66 1.98 -1.26 -1.57 118.68 121.57 2pfu s LEU 132 Ca 0.66 -1.68 -0.24 0.00 -2.89 0.00 0.00 54.13 49.97 2pfu s LEU 132 Cb -0.16 -2.18 -0.07 0.00 0.66 0.00 0.00 46.19 44.44 2pfu s LEU 132 CO 0.19 -0.78 1.35 0.54 -1.89 0.00 0.00 176.35 175.76 2pfu s VAL 133 N 1.58 2.33 0.00 1.68 0.11 -1.26 -4.65 120.40 120.20 2pfu s VAL 133 Ca 0.03 0.28 0.00 0.00 -2.93 0.00 0.00 61.98 59.36 2pfu s VAL 133 Cb -0.28 -3.16 0.00 0.00 -1.53 0.00 0.00 36.38 31.41 2pfu s VAL 133 CO 0.03 0.03 0.00 0.61 -3.33 0.00 0.00 175.10 172.44 2pfu n GLY 134 N 0.63 -1.16 2.87 6.54 0.00 -1.26 -4.96 105.19 107.85 2pfu n GLY 134 Ca 0.06 -0.59 -0.42 0.00 0.00 0.00 0.00 46.02 45.07 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 0.24 4.34 -3.85 1.61 4.07 -1.26 -4.90 120.64 120.89 2pfu n GLU 135 Ca 0.00 -4.15 -0.30 0.00 -0.06 0.00 0.00 57.16 52.65 2pfu n GLU 135 Cb 0.00 -2.65 -0.15 0.00 -0.06 0.00 0.00 31.44 28.58 2pfu n GLU 135 CO 0.00 0.00 0.00 -2.00 -0.06 0.00 0.00 177.13 175.07 2pfu s GLU 136 N -1.83 1.02 0.16 5.31 -6.30 -1.26 -5.11 118.70 110.69 2pfu s GLU 136 Ca 0.37 -1.40 0.02 0.00 -2.50 0.00 0.00 54.97 51.45 2pfu s GLU 136 Cb 0.09 -2.47 0.02 0.00 0.00 0.00 0.00 34.13 31.77 2pfu s GLU 136 CO 0.03 -0.97 0.14 2.41 0.02 0.00 0.00 175.26 176.89 2pfu n THR 137 N 4.60 0.00 -1.88 -1.70 -1.04 -1.26 -5.06 114.28 107.94 2pfu n THR 137 Ca 0.00 -0.64 0.15 0.00 -2.04 0.00 0.00 64.05 61.53 2pfu n THR 137 Cb 0.42 -0.43 -0.04 0.00 -1.82 0.00 0.00 70.33 68.46 2pfu n THR 137 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2pfu n ALA 138 N -2.68 -2.87 -2.46 2.41 0.00 -1.26 -5.02 120.51 108.64 2pfu n ALA 138 Ca -0.05 0.35 -0.03 0.00 0.00 0.00 0.00 53.44 53.70 2pfu n ALA 138 Cb 0.19 -0.99 -0.03 0.00 0.00 0.00 0.00 19.45 18.62 2pfu n ALA 138 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2pfu n LYS 139 N -3.62 -3.63 -3.77 0.00 4.01 -1.26 -5.09 118.16 104.80 2pfu n LYS 139 Ca 0.01 2.85 -0.15 0.00 -0.51 0.00 0.00 58.31 60.51 2pfu n LYS 139 Cb 0.51 -4.55 -0.05 0.00 -0.51 0.00 0.00 35.03 30.42 2pfu n LYS 139 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 2pfu n ALA 140 N 1.18 0.32 0.52 7.82 0.00 -1.26 -5.25 120.51 123.84 2pfu n ALA 140 Ca -0.25 -1.54 0.06 0.00 0.00 0.00 0.00 53.44 51.71 2pfu n ALA 140 Cb 0.39 1.24 0.05 0.00 0.00 0.00 0.00 19.45 21.13 2pfu n ALA 140 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67