#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bkt s GLN 51 N 0.00 3.32 0.00 -2.82 -1.52 -1.26 -1.18 119.66 116.19 3bkt s GLN 51 Ca 0.00 -0.73 0.00 0.00 -1.95 0.00 0.00 55.36 52.68 3bkt s GLN 51 Cb 0.00 -2.80 0.00 0.00 -0.22 0.00 0.00 33.01 29.99 3bkt s GLN 51 CO 0.00 0.21 0.00 0.41 -0.25 0.00 0.00 175.29 175.66 3bkt n GLY 52 N -1.60 -0.55 3.49 3.09 0.00 0.39 -1.07 105.19 108.94 3bkt n GLY 52 Ca -0.05 -0.73 -0.25 0.00 0.00 0.00 0.00 46.02 45.00 3bkt n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3bkt s PHE 53 N -3.09 2.31 0.08 1.61 0.08 -0.40 -1.23 117.98 117.35 3bkt s PHE 53 Ca 0.00 -0.40 -0.16 0.00 0.12 0.00 0.00 56.93 56.49 3bkt s PHE 53 Cb 0.00 -1.12 0.03 0.00 -0.57 0.00 0.00 43.02 41.36 3bkt s PHE 53 CO 0.00 0.66 0.38 0.00 -0.10 0.00 0.00 175.22 176.16 3bkt s ALA 54 N -2.56 -0.88 -0.22 5.36 0.00 -0.41 -0.13 121.76 122.92 3bkt s ALA 54 Ca 0.31 0.05 0.02 0.00 0.00 0.00 0.00 51.96 52.34 3bkt s ALA 54 Cb -0.02 0.50 0.04 0.00 0.00 0.00 0.00 23.12 23.63 3bkt s ALA 54 CO 0.15 -0.53 -0.15 0.08 0.00 0.00 0.00 175.76 175.31 3bkt s VAL 55 N -3.13 2.17 -0.22 0.00 1.01 0.24 -0.53 120.40 119.94 3bkt s VAL 55 Ca -0.01 -1.24 -0.06 0.00 0.00 0.00 0.00 61.98 60.67 3bkt s VAL 55 Cb 0.01 -2.08 -0.02 0.00 0.00 0.00 0.00 36.38 34.28 3bkt s VAL 55 CO -0.07 0.27 0.01 -0.22 0.00 0.00 0.00 175.10 175.10 3bkt s LEU 56 N 1.21 3.25 0.14 3.92 2.96 -0.03 -0.90 118.68 129.24 3bkt s LEU 56 Ca -0.01 -0.23 0.08 0.00 -0.22 0.00 0.00 54.13 53.75 3bkt s LEU 56 Cb -0.16 -1.84 -0.04 0.00 0.50 0.00 0.00 46.19 44.65 3bkt s LEU 56 CO -0.09 0.02 -0.19 -0.94 -1.32 0.00 0.00 176.35 173.84 3bkt s SER 57 N 1.26 2.57 0.05 3.68 1.04 -0.21 0.19 113.70 122.27 3bkt s SER 57 Ca 0.04 -0.81 -0.27 0.00 0.48 0.00 0.00 55.95 55.39 3bkt s SER 57 Cb -0.15 -0.14 0.09 0.00 0.10 0.00 0.00 66.02 65.92 3bkt s SER 57 CO 0.01 -0.02 0.94 -0.72 0.98 0.00 0.00 173.24 174.44 3bkt s TYR 58 N -1.81 -0.24 -0.04 5.02 -0.85 -0.62 -1.03 117.35 117.78 3bkt s TYR 58 Ca 0.12 0.04 0.05 0.00 -0.52 0.00 0.00 57.07 56.76 3bkt s TYR 58 Cb -0.07 0.58 -0.01 0.00 0.38 0.00 0.00 41.96 42.84 3bkt s TYR 58 CO 0.06 -0.64 -0.19 0.08 -1.52 0.00 0.00 175.55 173.33 3bkt s VAL 59 N -3.14 1.60 0.14 -3.49 1.01 0.23 -1.13 120.40 115.63 3bkt s VAL 59 Ca 0.08 -0.82 -0.07 0.00 0.00 0.00 0.00 61.98 61.18 3bkt s VAL 59 Cb -0.01 -1.36 -0.02 0.00 0.00 0.00 0.00 36.38 34.99 3bkt s VAL 59 CO -0.04 0.46 0.20 -0.72 0.00 0.00 0.00 175.10 174.99 3bkt s TYR 60 N -0.09 0.47 -0.32 5.22 1.13 -0.47 -0.78 117.35 122.51 3bkt s TYR 60 Ca -0.02 -0.85 -0.21 0.00 -1.41 0.00 0.00 57.07 54.58 3bkt s TYR 60 Cb -0.11 -0.17 -0.00 0.00 -1.10 0.00 0.00 41.96 40.57 3bkt s TYR 60 CO 0.02 -0.63 0.65 -1.21 -2.51 0.00 0.00 175.55 171.87 3bkt s GLU 61 N -3.97 3.85 0.52 -3.49 2.02 -1.26 -0.58 118.70 115.79 3bkt s GLU 61 Ca 0.16 0.26 0.28 0.00 0.02 0.00 0.00 54.97 55.69 3bkt s GLU 61 Cb 0.05 -3.75 1.41 0.00 0.10 0.00 0.00 34.13 31.94 3bkt s GLU 61 CO -0.02 -0.63 2.05 1.12 0.02 0.00 0.00 175.26 177.80 3bkt h HIS 62 N 8.26 0.00 0.03 1.61 2.07 -1.87 -2.74 115.15 122.51 3bkt h HIS 62 Ca -0.26 0.00 -0.00 0.00 -2.85 0.00 0.00 60.37 57.25 3bkt h HIS 62 Cb 1.11 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.09 3bkt h HIS 62 CO 0.76 0.12 -0.02 0.93 -3.07 0.00 0.00 177.93 176.66 3bkt h GLU 63 N 0.00 -0.04 -5.19 5.12 4.39 -1.93 -3.36 114.58 113.57 3bkt h GLU 63 Ca -0.00 0.00 -0.37 0.00 0.34 0.00 0.00 59.36 59.33 3bkt h GLU 63 Cb 0.38 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.03 3bkt h GLU 63 CO 0.02 0.49 1.22 1.17 -1.16 0.00 0.00 179.01 180.75 3bkt n LYS 64 N -4.84 1.32 -2.72 2.33 4.81 -1.03 -4.64 118.16 113.38 3bkt n LYS 64 Ca -0.09 -2.18 -0.05 0.00 -0.87 0.00 0.00 58.31 55.13 3bkt n LYS 64 Cb 0.28 -3.53 0.07 0.00 0.02 0.00 0.00 35.03 31.88 3bkt n LYS 64 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3bkt n ARG 65 N 7.98 1.35 0.25 1.64 5.12 -1.26 -4.11 116.66 127.64 3bkt n ARG 65 Ca 0.46 -2.66 0.16 0.00 -1.93 0.00 0.00 57.85 53.87 3bkt n ARG 65 Cb 0.45 -0.80 0.56 0.00 -1.16 0.00 0.00 32.46 31.51 3bkt n ARG 65 CO 0.00 0.00 0.00 0.38 -1.93 0.00 0.00 177.63 176.08 3bkt h ASP 66 N 2.34 0.00 0.19 0.55 2.03 -1.92 -3.25 116.42 116.36 3bkt h ASP 66 Ca -0.21 0.00 -0.01 0.00 -0.73 0.00 0.00 57.03 56.08 3bkt h ASP 66 Cb 1.25 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.75 3bkt h ASP 66 CO 0.17 0.00 -0.09 0.25 -1.03 0.00 0.00 179.24 178.54 3bkt h LEU 67 N 0.00 -0.21 -0.51 0.15 5.85 -1.94 -0.93 115.31 117.71 3bkt h LEU 67 Ca 0.00 -0.19 0.10 0.00 0.84 0.00 0.00 57.88 58.63 3bkt h LEU 67 Cb 0.60 0.06 -0.10 0.00 0.37 0.00 0.00 40.66 41.59 3bkt h LEU 67 CO 0.00 0.08 -0.14 0.00 -0.34 0.00 0.00 178.44 178.04 3bkt h ALA 68 N 0.23 0.32 -0.98 1.25 0.00 -1.75 0.39 119.26 118.72 3bkt h ALA 68 Ca -0.03 0.20 0.02 0.00 0.00 0.00 0.00 54.91 55.10 3bkt h ALA 68 Cb 0.39 0.41 -0.05 0.00 0.00 0.00 0.00 17.79 18.54 3bkt h ALA 68 CO 0.04 -0.45 0.65 0.77 0.00 0.00 0.00 179.25 180.26 3bkt h SER 69 N -0.01 1.10 -0.38 0.00 0.02 -1.58 -2.42 113.55 110.28 3bkt h SER 69 Ca 0.25 -0.02 -0.13 0.00 -0.84 0.00 0.00 61.79 61.04 3bkt h SER 69 Cb 0.39 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.65 3bkt h SER 69 CO -0.53 0.78 -0.26 0.03 -1.14 0.00 0.00 176.83 175.70 3bkt h ARG 70 N 1.29 0.90 -0.18 3.45 -0.00 0.43 -1.39 114.38 118.88 3bkt h ARG 70 Ca 0.37 -0.40 -0.00 0.00 -0.50 0.00 0.00 59.98 59.45 3bkt h ARG 70 Cb -0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 29.97 29.86 3bkt h ARG 70 CO -0.10 1.05 0.10 0.82 0.00 0.00 0.00 179.97 181.84 3bkt h ILE 71 N 0.77 1.10 -0.36 2.04 2.04 -0.09 -0.15 117.51 122.85 3bkt h ILE 71 Ca 0.09 -0.26 -0.14 0.00 1.00 0.00 0.00 64.86 65.56 3bkt h ILE 71 Cb 0.82 0.95 -0.01 0.00 -0.74 0.00 0.00 36.82 37.84 3bkt h ILE 71 CO 0.07 0.09 -0.32 0.58 0.00 0.00 0.00 178.15 178.57 3bkt h VAL 72 N 0.19 1.28 -0.64 1.67 2.07 -1.44 -2.70 116.25 116.68 3bkt h VAL 72 Ca 0.06 -1.48 -0.02 0.00 0.82 0.00 0.00 66.70 66.09 3bkt h VAL 72 Cb 0.06 1.34 -0.03 0.00 -1.52 0.00 0.00 31.29 31.14 3bkt h VAL 72 CO -0.01 0.49 0.33 0.28 0.02 0.00 0.00 177.57 178.68 3bkt h SER 73 N 0.68 0.81 -0.64 0.57 0.02 -1.03 -1.77 113.55 112.19 3bkt h SER 73 Ca 0.07 -0.11 -0.00 0.00 -0.84 0.00 0.00 61.79 60.91 3bkt h SER 73 Cb 0.87 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 63.17 3bkt h SER 73 CO 0.08 0.69 0.39 0.71 -1.14 0.00 0.00 176.83 177.56 3bkt h THR 74 N 0.87 1.18 -0.80 -2.27 1.35 -0.96 -0.82 112.91 111.46 3bkt h THR 74 Ca 0.22 -0.40 -0.02 0.00 -0.55 0.00 0.00 66.41 65.66 3bkt h THR 74 Cb 0.07 0.29 -0.04 0.00 -1.73 0.00 0.00 68.15 66.74 3bkt h THR 74 CO -0.03 0.19 0.42 1.56 -0.25 0.00 0.00 175.52 177.40 3bkt h GLN 75 N 0.87 1.13 -0.13 4.72 4.20 -1.14 -2.27 115.11 122.49 3bkt h GLN 75 Ca 0.23 -0.14 -0.17 0.00 0.06 0.00 0.00 58.65 58.63 3bkt h GLN 75 Cb -0.04 -0.22 -0.00 0.00 0.30 0.00 0.00 27.48 27.52 3bkt h GLN 75 CO -0.04 0.85 -0.64 0.45 -0.67 0.00 0.00 178.83 178.77 3bkt h HIS 76 N 1.13 0.63 -0.28 2.96 3.86 -0.75 -1.14 115.15 121.55 3bkt h HIS 76 Ca 0.28 -0.25 -0.01 0.00 -1.16 0.00 0.00 60.37 59.23 3bkt h HIS 76 Cb 0.06 -0.11 -0.01 0.00 1.06 0.00 0.00 27.41 28.41 3bkt h HIS 76 CO 0.01 0.99 0.12 0.45 0.86 0.00 0.00 177.93 180.36 3bkt h HIS 77 N 0.35 0.38 -0.75 2.45 3.86 -0.90 -2.52 115.15 118.02 3bkt h HIS 77 Ca -0.01 -0.01 -0.48 0.00 -1.16 0.00 0.00 60.37 58.71 3bkt h HIS 77 Cb 1.20 -0.12 -0.27 0.00 1.06 0.00 0.00 27.41 29.27 3bkt h HIS 77 CO 0.05 0.30 0.14 0.72 0.86 0.00 0.00 177.93 180.00 3bkt n HIS 78 N -4.43 2.47 0.36 2.45 -0.00 -0.88 -4.82 115.22 110.38 3bkt n HIS 78 Ca 0.01 -2.26 0.10 0.00 -0.00 0.00 0.00 57.72 55.57 3bkt n HIS 78 Cb 0.12 -0.83 0.42 0.00 -0.00 0.00 0.00 29.99 29.70 3bkt n HIS 78 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 3bkt n HIS 79 N -0.96 0.52 0.27 4.41 -0.00 -0.47 -1.10 115.22 117.89 3bkt n HIS 79 Ca 0.49 0.22 0.11 0.00 -0.00 0.00 0.00 57.72 58.54 3bkt n HIS 79 Cb 0.99 -0.85 0.73 0.00 -0.00 0.00 0.00 29.99 30.86 3bkt n HIS 79 CO 0.00 0.00 0.00 0.38 -0.00 0.00 0.00 176.34 176.72 3bkt h ASP 80 N 0.00 0.00 1.52 4.39 3.04 -1.87 -2.25 116.42 121.26 3bkt h ASP 80 Ca 0.00 0.00 -0.06 0.00 -3.24 0.00 0.00 57.03 53.73 3bkt h ASP 80 Cb 0.26 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 38.54 3bkt h ASP 80 CO 0.00 0.04 -0.49 -0.07 -2.04 0.00 0.00 179.24 176.68 3bkt h LEU 81 N 0.00 0.00 -9.48 0.15 3.38 -1.31 -3.45 115.31 104.60 3bkt h LEU 81 Ca -0.00 0.00 -0.56 0.00 0.09 0.00 0.00 57.88 57.41 3bkt h LEU 81 Cb 0.08 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 40.78 3bkt h LEU 81 CO 0.00 0.24 0.09 -0.55 0.09 0.00 0.00 178.44 178.32 3bkt s SER 82 N -6.12 7.08 -0.02 -0.43 0.15 -0.85 -0.06 113.70 113.46 3bkt s SER 82 Ca 0.04 1.30 -0.01 0.00 0.70 0.00 0.00 55.95 57.97 3bkt s SER 82 Cb 0.07 -2.42 -0.00 0.00 -1.71 0.00 0.00 66.02 61.95 3bkt s SER 82 CO 0.73 -0.00 -0.03 0.52 1.20 0.00 0.00 173.24 175.66 3bkt n VAL 83 N 3.07 0.14 -3.43 4.45 0.31 0.04 -4.87 118.33 118.04 3bkt n VAL 83 Ca -0.03 0.47 -0.12 0.00 -0.01 0.00 0.00 64.34 64.64 3bkt n VAL 83 Cb 0.51 -1.58 -0.02 0.00 -0.91 0.00 0.00 33.84 31.83 3bkt n VAL 83 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3bkt s ALA 84 N -2.98 -1.62 -0.04 3.52 0.00 -1.22 -5.03 121.76 114.40 3bkt s ALA 84 Ca -0.02 0.56 0.06 0.00 0.00 0.00 0.00 51.96 52.56 3bkt s ALA 84 Cb 0.00 0.81 -0.01 0.00 0.00 0.00 0.00 23.12 23.93 3bkt s ALA 84 CO 0.03 -0.74 -0.22 0.99 0.00 0.00 0.00 175.76 175.82 3bkt s THR 85 N -3.56 1.78 -0.14 0.00 2.01 -1.26 -1.12 115.64 113.35 3bkt s THR 85 Ca 0.00 -0.93 -0.06 0.00 0.31 0.00 0.00 61.69 61.01 3bkt s THR 85 Cb -0.01 -1.50 -0.04 0.00 0.01 0.00 0.00 72.50 70.96 3bkt s THR 85 CO -0.11 0.50 0.06 -0.22 -0.69 0.00 0.00 174.62 174.16 3bkt s LEU 86 N -0.26 3.88 -0.09 4.42 2.96 0.27 -4.94 118.68 124.91 3bkt s LEU 86 Ca 0.01 0.18 0.03 0.00 -0.22 0.00 0.00 54.13 54.13 3bkt s LEU 86 Cb -0.11 -1.95 0.01 0.00 0.50 0.00 0.00 46.19 44.64 3bkt s LEU 86 CO 0.01 0.28 -0.18 -2.28 -1.32 0.00 0.00 176.35 172.86 3bkt s HIS 87 N -0.24 2.04 -0.08 5.38 5.65 -1.26 -0.84 115.29 125.94 3bkt s HIS 87 Ca 0.08 -0.84 0.03 0.00 0.25 0.00 0.00 55.06 54.58 3bkt s HIS 87 Cb -0.12 -1.42 0.01 0.00 -1.18 0.00 0.00 32.58 29.87 3bkt s HIS 87 CO 0.01 -0.38 -0.16 0.08 -0.65 0.00 0.00 174.74 173.65 3bkt s VAL 88 N 0.57 1.45 -0.72 0.89 1.01 0.06 -5.00 120.40 118.66 3bkt s VAL 88 Ca -0.15 -0.66 -0.24 0.00 0.00 0.00 0.00 61.98 60.93 3bkt s VAL 88 Cb -0.17 -1.29 0.06 0.00 0.00 0.00 0.00 36.38 34.98 3bkt s VAL 88 CO 0.05 0.42 1.10 -1.00 0.00 0.00 0.00 175.10 175.68 3bkt s HIS 89 N 0.58 2.57 -0.40 5.22 3.76 -1.26 -0.97 115.29 124.79 3bkt s HIS 89 Ca -0.16 -0.47 0.22 0.00 -0.15 0.00 0.00 55.06 54.51 3bkt s HIS 89 Cb -0.16 -4.42 0.29 0.00 1.11 0.00 0.00 32.58 29.40 3bkt s HIS 89 CO 0.05 -1.79 1.56 -0.84 -0.85 0.00 0.00 174.74 172.87 3bkt h ILE 90 N 6.03 0.08 -2.37 0.60 3.07 -1.68 -3.47 117.51 119.77 3bkt h ILE 90 Ca -0.23 -1.12 -0.02 0.00 1.55 0.00 0.00 64.86 65.05 3bkt h ILE 90 Cb 1.06 2.01 0.00 0.00 -0.27 0.00 0.00 36.82 39.62 3bkt h ILE 90 CO 1.22 0.05 0.09 -0.46 -1.05 0.00 0.00 178.15 178.00 3bkt n ASN 91 N -3.09 -0.81 0.14 2.16 0.23 -1.19 -4.97 115.26 107.73 3bkt n ASN 91 Ca 0.04 -1.58 0.05 0.00 -0.53 0.00 0.00 54.58 52.56 3bkt n ASN 91 Cb 0.55 1.35 0.50 0.00 -2.08 0.00 0.00 39.78 40.11 3bkt n ASN 91 CO 0.00 0.00 0.00 0.45 -0.93 0.00 0.00 177.26 176.78 3bkt h HIS 92 N 1.35 0.23 0.06 -2.53 3.86 -2.03 -3.23 115.15 112.86 3bkt h HIS 92 Ca -0.12 -0.00 -0.35 0.00 -1.16 0.00 0.00 60.37 58.74 3bkt h HIS 92 Cb 0.44 -0.08 -0.04 0.00 1.06 0.00 0.00 27.41 28.80 3bkt h HIS 92 CO 0.00 0.20 -2.02 -0.25 0.86 0.00 0.00 177.93 176.72 3bkt n ASP 93 N -4.45 1.52 -4.58 2.45 8.00 -1.26 -4.94 116.55 113.29 3bkt n ASP 93 Ca -0.00 0.20 -0.33 0.00 0.71 0.00 0.00 54.79 55.37 3bkt n ASP 93 Cb 0.13 -0.37 -0.11 0.00 -0.02 0.00 0.00 41.12 40.74 3bkt n ASP 93 CO 0.00 0.00 0.00 -1.81 -0.39 0.00 0.00 177.20 175.00 3bkt s ASP 94 N -6.53 4.55 -0.09 -2.24 1.01 -1.22 -2.61 116.67 109.54 3bkt s ASP 94 Ca -0.18 -0.13 0.03 0.00 0.71 0.00 0.00 52.55 52.98 3bkt s ASP 94 Cb 0.07 -1.07 -0.02 0.00 1.01 0.00 0.00 42.92 42.92 3bkt s ASP 94 CO 0.77 0.31 -0.16 0.00 0.21 0.00 0.00 175.17 176.29 3bkt s LEU 96 N -0.12 3.77 -0.00 0.00 2.96 -0.14 -1.37 118.68 123.78 3bkt s LEU 96 Ca -0.02 0.02 0.07 0.00 -0.22 0.00 0.00 54.13 53.98 3bkt s LEU 96 Cb -0.14 -1.97 -0.02 0.00 0.50 0.00 0.00 46.19 44.56 3bkt s LEU 96 CO 0.04 0.11 -0.23 -1.61 -1.32 0.00 0.00 176.35 173.35 3bkt s GLU 97 N 0.73 1.75 -0.23 1.98 2.02 -0.28 -0.76 118.70 123.92 3bkt s GLU 97 Ca 0.04 -0.85 -0.00 0.00 0.02 0.00 0.00 54.97 54.18 3bkt s GLU 97 Cb -0.13 -1.74 0.06 0.00 0.10 0.00 0.00 34.13 32.42 3bkt s GLU 97 CO 0.02 0.47 -0.02 0.42 0.02 0.00 0.00 175.26 176.17 3bkt s ILE 98 N -0.59 1.29 -0.28 -1.63 1.01 -0.02 -1.59 121.20 119.38 3bkt s ILE 98 Ca 0.09 -1.11 -0.08 0.00 0.00 0.00 0.00 60.65 59.55 3bkt s ILE 98 Cb -0.09 -1.64 -0.01 0.00 0.01 0.00 0.00 42.46 40.73 3bkt s ILE 98 CO -0.00 -0.16 0.11 0.00 0.00 0.00 0.00 174.94 174.88 3bkt s ALA 99 N 1.50 3.19 -0.11 9.38 0.00 0.13 -0.57 121.76 135.28 3bkt s ALA 99 Ca -0.04 -1.29 -0.23 0.00 0.00 0.00 0.00 51.96 50.40 3bkt s ALA 99 Cb -0.18 -2.22 -0.03 0.00 0.00 0.00 0.00 23.12 20.69 3bkt s ALA 99 CO -0.07 -0.74 0.71 0.08 0.00 0.00 0.00 175.76 175.74 3bkt s VAL 100 N 1.59 5.01 0.18 0.00 1.01 -0.27 -0.85 120.40 127.07 3bkt s VAL 100 Ca 0.05 1.43 0.10 0.00 0.00 0.00 0.00 61.98 63.56 3bkt s VAL 100 Cb -0.16 -4.04 -0.04 0.00 0.00 0.00 0.00 36.38 32.14 3bkt s VAL 100 CO 0.04 0.19 -0.18 -0.76 0.00 0.00 0.00 175.10 174.39 3bkt s LEU 101 N 1.24 2.66 -0.07 3.92 1.43 0.31 -0.78 118.68 127.39 3bkt s LEU 101 Ca 0.36 -0.73 -0.03 0.00 -1.03 0.00 0.00 54.13 52.71 3bkt s LEU 101 Cb -0.17 -1.39 0.04 0.00 0.03 0.00 0.00 46.19 44.70 3bkt s LEU 101 CO 0.16 0.12 0.15 -0.75 0.23 0.00 0.00 176.35 176.25 3bkt s LYS 102 N -2.66 0.09 0.00 1.70 2.20 0.92 -1.29 119.74 120.69 3bkt s LYS 102 Ca 0.22 0.39 0.00 0.00 -0.36 0.00 0.00 55.97 56.22 3bkt s LYS 102 Cb -0.09 -0.19 0.00 0.00 -1.51 0.00 0.00 37.83 36.05 3bkt s LYS 102 CO 0.12 -0.18 0.00 0.41 -0.36 0.00 0.00 175.35 175.34 3bkt n GLY 103 N 4.31 -0.38 3.72 5.54 0.00 -0.37 -4.35 105.19 113.66 3bkt n GLY 103 Ca -0.25 -0.82 -0.42 0.00 0.00 0.00 0.00 46.02 44.53 3bkt n GLY 103 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3bkt s ASP 104 N -4.00 6.85 0.24 1.61 -1.08 -1.26 -0.46 116.67 118.57 3bkt s ASP 104 Ca 0.00 2.33 -0.04 0.00 -0.52 0.00 0.00 52.55 54.32 3bkt s ASP 104 Cb 0.00 -2.59 0.26 0.00 -1.46 0.00 0.00 42.92 39.13 3bkt s ASP 104 CO 0.00 -0.62 1.73 0.24 0.52 0.00 0.00 175.17 177.04 3bkt h MET 105 N 6.52 0.88 -0.53 4.34 2.86 -1.47 0.52 114.93 128.04 3bkt h MET 105 Ca -0.43 -0.24 0.06 0.00 -2.06 0.00 0.00 59.70 57.03 3bkt h MET 105 Cb 1.21 -0.10 -0.05 0.00 0.06 0.00 0.00 31.60 32.72 3bkt h MET 105 CO 0.84 0.87 0.23 0.78 1.06 0.00 0.00 176.91 180.70 3bkt h GLY 106 N 0.99 0.74 1.20 8.32 0.00 -1.92 0.84 103.07 113.24 3bkt h GLY 106 Ca 0.16 -0.15 -0.10 0.00 0.00 0.00 0.00 47.33 47.24 3bkt h GLY 106 CO 0.02 0.05 -0.07 -0.55 0.00 0.00 0.00 176.54 176.00 3bkt h ASP 107 N 0.45 0.94 -0.38 0.19 3.32 -1.77 -1.19 116.42 117.98 3bkt h ASP 107 Ca 0.25 -0.28 -0.00 0.00 0.02 0.00 0.00 57.03 57.02 3bkt h ASP 107 Cb 0.23 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.50 3bkt h ASP 107 CO -0.22 1.03 0.23 0.58 -1.72 0.00 0.00 179.24 179.15 3bkt h VAL 108 N 0.86 1.12 -0.39 -1.35 2.07 -0.64 -0.42 116.25 117.50 3bkt h VAL 108 Ca 0.15 -0.25 0.01 0.00 0.82 0.00 0.00 66.70 67.42 3bkt h VAL 108 Cb 0.60 0.61 -0.02 0.00 -1.52 0.00 0.00 31.29 30.95 3bkt h VAL 108 CO 0.04 0.11 0.25 -0.61 0.02 0.00 0.00 177.57 177.39 3bkt h GLN 109 N 0.50 0.50 -0.46 1.57 5.75 -0.56 -0.18 115.11 122.23 3bkt h GLN 109 Ca 0.14 -0.03 -0.06 0.00 -0.15 0.00 0.00 58.65 58.55 3bkt h GLN 109 Cb -0.02 -0.11 -0.02 0.00 1.07 0.00 0.00 27.48 28.40 3bkt h GLN 109 CO -0.03 0.33 0.06 1.25 -2.65 0.00 0.00 178.83 177.80 3bkt h HIS 110 N 0.52 0.83 -0.00 3.99 2.76 -1.01 -0.36 115.15 121.87 3bkt h HIS 110 Ca 0.14 -0.12 0.00 0.00 -2.20 0.00 0.00 60.37 58.20 3bkt h HIS 110 Cb -0.05 -0.22 -0.01 0.00 1.55 0.00 0.00 27.41 28.68 3bkt h HIS 110 CO -0.05 0.78 -0.02 0.35 -1.30 0.00 0.00 177.93 177.68 3bkt h PHE 111 N 0.64 -0.05 -0.69 5.26 3.04 -0.92 -2.47 116.94 121.74 3bkt h PHE 111 Ca 0.14 0.00 0.02 0.00 3.98 0.00 0.00 57.97 62.11 3bkt h PHE 111 Cb 0.40 0.02 -0.04 0.00 2.56 0.00 0.00 35.95 38.90 3bkt h PHE 111 CO 0.03 -0.03 0.45 0.00 -2.02 0.00 0.00 178.31 176.73 3bkt h ALA 112 N 0.97 0.89 -0.93 2.41 0.00 -0.87 -1.67 119.26 120.06 3bkt h ALA 112 Ca 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 54.91 54.90 3bkt h ALA 112 Cb 0.05 -0.25 -0.05 0.00 0.00 0.00 0.00 17.79 17.53 3bkt h ALA 112 CO -0.02 0.26 0.61 -0.44 0.00 0.00 0.00 179.25 179.66 3bkt h ASP 113 N 0.90 1.04 -0.47 0.00 3.45 -0.94 -1.24 116.42 119.17 3bkt h ASP 113 Ca 0.26 -0.02 -0.10 0.00 0.43 0.00 0.00 57.03 57.61 3bkt h ASP 113 Cb -0.05 -0.25 -0.01 0.00 -0.56 0.00 0.00 39.33 38.45 3bkt h ASP 113 CO -0.08 0.74 -0.09 0.44 -1.57 0.00 0.00 179.24 178.68 3bkt h ASP 114 N 1.22 0.88 -0.04 6.45 3.32 -0.95 -1.35 116.42 125.96 3bkt h ASP 114 Ca 0.35 -0.35 -0.00 0.00 0.02 0.00 0.00 57.03 57.05 3bkt h ASP 114 Cb -0.09 -0.24 -0.00 0.00 0.22 0.00 0.00 39.33 39.22 3bkt h ASP 114 CO -0.09 1.03 0.02 0.58 -1.72 0.00 0.00 179.24 179.06 3bkt h VAL 115 N 0.73 1.08 -0.13 -1.35 2.07 -0.91 -2.95 116.25 114.79 3bkt h VAL 115 Ca 0.12 -0.23 -0.04 0.00 0.82 0.00 0.00 66.70 67.38 3bkt h VAL 115 Cb 0.63 1.17 -0.01 0.00 -1.52 0.00 0.00 31.29 31.56 3bkt h VAL 115 CO 0.04 0.06 -0.10 0.40 0.02 0.00 0.00 177.57 178.00 3bkt h ILE 116 N -0.03 1.15 0.00 4.57 2.04 -1.18 -2.40 117.51 121.66 3bkt h ILE 116 Ca 0.01 -0.65 0.00 0.00 1.00 0.00 0.00 64.86 65.23 3bkt h ILE 116 Cb 0.09 1.16 0.00 0.00 -0.74 0.00 0.00 36.82 37.33 3bkt h ILE 116 CO -0.00 0.20 0.00 0.00 0.00 0.00 0.00 178.15 178.35 3bkt n ALA 117 N -2.50 1.91 -2.25 1.87 0.00 -0.52 -4.70 120.51 114.34 3bkt n ALA 117 Ca -0.01 -0.07 -0.42 0.00 0.00 0.00 0.00 53.44 52.94 3bkt n ALA 117 Cb 0.23 -1.30 -0.03 0.00 0.00 0.00 0.00 19.45 18.35 3bkt n ALA 117 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3bkt s GLN 118 N -2.82 4.39 0.11 0.00 -1.52 -0.90 -4.95 119.66 113.96 3bkt s GLN 118 Ca 0.13 1.93 -0.31 0.00 -1.95 0.00 0.00 55.36 55.16 3bkt s GLN 118 Cb 0.12 -3.28 -0.10 0.00 -0.22 0.00 0.00 33.01 29.53 3bkt s GLN 118 CO 0.32 -0.32 1.76 -0.98 -0.25 0.00 0.00 175.29 175.82 3bkt s ARG 119 N 0.86 4.16 0.00 2.91 1.70 -1.26 -1.70 118.95 125.62 3bkt s ARG 119 Ca 0.60 2.50 0.00 0.00 -0.47 0.00 0.00 55.73 58.36 3bkt s ARG 119 Cb -0.33 -3.55 0.00 0.00 -0.57 0.00 0.00 34.95 30.49 3bkt s ARG 119 CO 0.31 -0.79 0.00 0.41 -1.08 0.00 0.00 175.30 174.15 3bkt n GLY 120 N 4.12 2.30 3.66 3.88 0.00 -1.26 -4.98 105.19 112.91 3bkt n GLY 120 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 3bkt n GLY 120 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3bkt s VAL 121 N -2.43 4.85 0.26 1.61 1.01 -0.69 -4.37 120.40 120.65 3bkt s VAL 121 Ca 0.00 1.61 0.12 0.00 0.00 0.00 0.00 61.98 63.70 3bkt s VAL 121 Cb 0.00 -4.13 -0.05 0.00 0.00 0.00 0.00 36.38 32.20 3bkt s VAL 121 CO 0.00 -0.03 -0.20 -0.13 0.00 0.00 0.00 175.10 174.74 3bkt s ARG 122 N 2.55 1.69 -1.88 2.72 0.52 0.04 -4.75 118.95 119.83 3bkt s ARG 122 Ca 0.37 -1.71 0.00 0.00 -0.52 0.00 0.00 55.73 53.87 3bkt s ARG 122 Cb -0.16 -1.81 0.00 0.00 0.52 0.00 0.00 34.95 33.51 3bkt s ARG 122 CO 0.09 0.34 0.00 0.72 0.02 0.00 0.00 175.30 176.48 3bkt n HIS 123 N -0.47 -0.68 -1.77 -0.53 8.25 -1.26 -0.60 115.22 118.16 3bkt n HIS 123 Ca -0.06 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 56.98 3bkt n HIS 123 Cb 0.59 -3.78 -0.03 0.00 1.12 0.00 0.00 29.99 27.89 3bkt n HIS 123 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 3bkt s GLY 124 N -2.29 1.30 -0.17 -1.41 0.00 -1.26 -4.26 107.32 99.23 3bkt s GLY 124 Ca 0.00 1.52 -0.08 0.00 0.00 0.00 0.00 44.72 46.16 3bkt s GLY 124 CO 0.00 2.89 0.39 -1.58 0.00 0.00 0.00 173.10 174.80 3bkt s HIS 125 N 1.49 -0.65 -0.19 1.90 5.04 -0.20 -5.00 115.29 117.69 3bkt s HIS 125 Ca 0.75 1.32 -0.01 0.00 -1.54 0.00 0.00 55.06 55.59 3bkt s HIS 125 Cb -0.48 0.24 0.01 0.00 0.04 0.00 0.00 32.58 32.39 3bkt s HIS 125 CO 0.33 -0.39 -0.14 -1.17 -2.34 0.00 0.00 174.74 171.02 3bkt s LEU 126 N 1.97 2.44 -0.32 8.88 2.96 -1.26 -1.05 118.68 132.30 3bkt s LEU 126 Ca -0.05 -0.54 -0.07 0.00 -0.22 0.00 0.00 54.13 53.25 3bkt s LEU 126 Cb -0.10 -1.58 0.02 0.00 0.50 0.00 0.00 46.19 45.03 3bkt s LEU 126 CO -0.12 0.01 0.11 -1.58 -1.32 0.00 0.00 176.35 173.45 3bkt s GLN 127 N 1.27 2.91 0.01 1.98 0.74 -0.07 -4.98 119.66 121.51 3bkt s GLN 127 Ca 0.04 -0.99 -0.17 0.00 0.05 0.00 0.00 55.36 54.29 3bkt s GLN 127 Cb -0.14 -3.47 -0.06 0.00 1.10 0.00 0.00 33.01 30.45 3bkt s GLN 127 CO -0.08 -0.56 0.47 0.00 -0.55 0.00 0.00 175.29 174.58 3bkt n LEU 129 N 2.06 2.04 -4.75 0.00 4.77 0.81 -4.98 117.00 116.94 3bkt n LEU 129 Ca -0.12 -5.01 -0.36 0.00 -0.03 0.00 0.00 56.01 50.49 3bkt n LEU 129 Cb 0.52 -0.25 0.04 0.00 -2.33 0.00 0.00 43.42 41.40 3bkt n LEU 129 CO 0.39 1.90 0.86 -2.16 -1.33 0.00 0.00 177.39 177.05 3bkt s PRO 130 N -1.35 2.89 0.29 3.23 0.04 -1.26 -1.27 135.00 137.57 3bkt s PRO 130 Ca 0.32 1.88 -0.30 0.00 0.04 0.00 0.00 61.00 62.94 3bkt s PRO 130 Cb 0.05 -1.91 -0.13 0.00 0.04 0.00 0.00 34.50 32.55 3bkt s PRO 130 CO -0.13 -1.28 1.42 1.17 0.04 0.00 0.00 177.00 178.22 3bkt n LYS 131 N -1.64 2.24 0.00 4.56 4.81 -0.23 -4.89 118.16 123.01 3bkt n LYS 131 Ca 0.14 0.79 0.15 0.00 -0.87 0.00 0.00 58.31 58.52 3bkt n LYS 131 Cb 0.49 -2.46 0.68 0.00 0.02 0.00 0.00 35.03 33.77 3bkt n LYS 131 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96