#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 2.63 0.00 -2.82 -1.52 -1.26 -0.48 119.66 116.21 3bkt s GLN 51 Ca 0.00 -0.41 0.00 0.00 -1.95 0.00 0.00 55.36 53.00 3bkt s GLN 51 Cb 0.00 -2.37 0.00 0.00 -0.22 0.00 0.00 33.01 30.42 3bkt s GLN 51 CO 0.00 -0.77 0.00 0.41 -0.25 0.00 0.00 175.29 174.68 3bkt n GLY 52 N -2.50 -0.56 3.50 3.09 0.00 0.07 -0.32 105.19 108.46 3bkt n GLY 52 Ca 0.06 -0.91 -0.24 0.00 0.00 0.00 0.00 46.02 44.93 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 -3.00 2.22 0.09 1.61 0.08 -0.45 -0.99 117.98 117.54 3bkt s PHE 53 Ca 0.00 -0.62 -0.16 0.00 0.12 0.00 0.00 56.93 56.27 3bkt s PHE 53 Cb 0.00 -1.32 0.03 0.00 -0.57 0.00 0.00 43.02 41.17 3bkt s PHE 53 CO 0.00 0.42 0.38 0.00 -0.10 0.00 0.00 175.22 175.93 3bkt s ALA 54 N -2.81 -0.89 -0.22 5.36 0.00 -0.20 -0.12 121.76 122.88 3bkt s ALA 54 Ca 0.32 0.05 0.00 0.00 0.00 0.00 0.00 51.96 52.34 3bkt s ALA 54 Cb 0.04 0.52 0.03 0.00 0.00 0.00 0.00 23.12 23.71 3bkt s ALA 54 CO 0.15 -0.54 -0.13 0.08 0.00 0.00 0.00 175.76 175.31 3bkt s VAL 55 N -3.20 2.38 -0.18 0.00 1.01 -0.15 -0.83 120.40 119.43 3bkt s VAL 55 Ca -0.01 -1.08 -0.02 0.00 0.00 0.00 0.00 61.98 60.87 3bkt s VAL 55 Cb 0.01 -2.15 -0.01 0.00 0.00 0.00 0.00 36.38 34.23 3bkt s VAL 55 CO -0.08 0.32 -0.07 -0.22 0.00 0.00 0.00 175.10 175.05 3bkt s LEU 56 N 1.27 2.89 0.12 3.92 2.96 -0.03 -1.07 118.68 128.75 3bkt s LEU 56 Ca 0.01 -0.32 0.06 0.00 -0.22 0.00 0.00 54.13 53.66 3bkt s LEU 56 Cb -0.16 -1.70 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 3bkt s LEU 56 CO -0.08 0.08 -0.14 -0.94 -1.32 0.00 0.00 176.35 173.94 3bkt s SER 57 N 0.87 2.01 -0.08 3.68 1.04 -0.12 -0.10 113.70 120.99 3bkt s SER 57 Ca -0.02 -0.79 -0.32 0.00 0.48 0.00 0.00 55.95 55.31 3bkt s SER 57 Cb -0.15 -0.07 0.12 0.00 0.10 0.00 0.00 66.02 66.02 3bkt s SER 57 CO 0.01 -0.13 1.05 -0.72 0.98 0.00 0.00 173.24 174.43 3bkt s TYR 58 N -2.03 -0.23 0.01 5.02 -0.85 -0.75 -0.95 117.35 117.58 3bkt s TYR 58 Ca 0.08 0.13 0.06 0.00 -0.52 0.00 0.00 57.07 56.82 3bkt s TYR 58 Cb -0.06 0.53 -0.02 0.00 0.38 0.00 0.00 41.96 42.80 3bkt s TYR 58 CO 0.03 -0.39 -0.18 0.08 -1.52 0.00 0.00 175.55 173.56 3bkt s VAL 59 N -2.79 1.45 0.15 -3.49 1.01 -0.12 -1.24 120.40 115.37 3bkt s VAL 59 Ca 0.07 -0.95 -0.18 0.00 0.00 0.00 0.00 61.98 60.92 3bkt s VAL 59 Cb -0.01 -1.24 0.04 0.00 0.00 0.00 0.00 36.38 35.17 3bkt s VAL 59 CO -0.07 0.27 0.49 -0.72 0.00 0.00 0.00 175.10 175.07 3bkt s TYR 60 N -0.62 -0.27 -0.13 5.22 1.13 -0.68 -0.42 117.35 121.57 3bkt s TYR 60 Ca 0.06 -0.02 -0.27 0.00 -1.41 0.00 0.00 57.07 55.44 3bkt s TYR 60 Cb -0.08 0.38 -0.02 0.00 -1.10 0.00 0.00 41.96 41.15 3bkt s TYR 60 CO 0.00 -0.80 0.88 -1.21 -2.51 0.00 0.00 175.55 171.91 3bkt s GLU 61 N -3.81 4.36 0.54 -3.49 2.02 -1.26 -0.27 118.70 116.79 3bkt s GLU 61 Ca 0.04 1.13 0.27 0.00 0.02 0.00 0.00 54.97 56.43 3bkt s GLU 61 Cb 0.00 -3.55 1.54 0.00 0.10 0.00 0.00 34.13 32.22 3bkt s GLU 61 CO -0.10 -0.28 2.13 1.12 0.02 0.00 0.00 175.26 178.16 3bkt h HIS 62 N 7.18 0.00 0.00 1.61 2.07 -1.75 -1.82 115.15 122.44 3bkt h HIS 62 Ca -0.31 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.21 3bkt h HIS 62 Cb 1.15 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.13 3bkt h HIS 62 CO 0.71 0.08 0.00 0.39 -3.07 0.00 0.00 177.93 176.04 3bkt n GLU 63 N -3.78 0.07 -2.65 5.12 4.71 -1.26 -3.97 120.64 118.88 3bkt n GLU 63 Ca -0.02 0.39 -0.43 0.00 -0.01 0.00 0.00 57.16 57.08 3bkt n GLU 63 Cb 0.18 -1.65 0.00 0.00 -1.01 0.00 0.00 31.44 28.96 3bkt n GLU 63 CO 0.00 0.00 0.00 1.63 0.09 0.00 0.00 177.13 178.85 3bkt n LYS 64 N -1.78 3.26 0.14 3.49 5.02 -0.69 -4.83 118.16 122.77 3bkt n LYS 64 Ca 0.02 -3.46 -0.00 0.00 -2.02 0.00 0.00 58.31 52.85 3bkt n LYS 64 Cb 0.14 -3.29 0.27 0.00 -0.02 0.00 0.00 35.03 32.12 3bkt n LYS 64 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3bkt h ARG 65 N 7.22 0.10 -0.16 1.97 2.47 -1.86 -1.05 114.38 123.06 3bkt h ARG 65 Ca 0.41 -0.05 -0.21 0.00 -1.26 0.00 0.00 59.98 58.87 3bkt h ARG 65 Cb 0.84 -0.00 0.01 0.00 -1.65 0.00 0.00 29.97 29.17 3bkt h ARG 65 CO 1.42 0.52 -0.72 -0.44 0.56 0.00 0.00 179.97 181.31 3bkt h ASP 66 N 0.08 0.90 0.09 7.04 3.32 -1.93 -1.23 116.42 124.70 3bkt h ASP 66 Ca 0.00 -0.62 0.02 0.00 0.02 0.00 0.00 57.03 56.45 3bkt h ASP 66 Cb 0.80 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 40.06 3bkt h ASP 66 CO 0.06 1.38 -0.19 0.25 -1.72 0.00 0.00 179.24 179.02 3bkt h LEU 67 N 0.49 -0.52 -0.57 1.55 5.85 -1.90 -1.15 115.31 119.07 3bkt h LEU 67 Ca -0.04 0.06 0.09 0.00 0.84 0.00 0.00 57.88 58.83 3bkt h LEU 67 Cb 1.35 0.20 -0.07 0.00 0.37 0.00 0.00 40.66 42.50 3bkt h LEU 67 CO 0.15 -0.26 0.16 0.00 -0.34 0.00 0.00 178.44 178.15 3bkt h ALA 68 N 0.49 0.69 -0.69 1.25 0.00 -1.16 -0.98 119.26 118.86 3bkt h ALA 68 Ca 0.03 0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.99 3bkt h ALA 68 Cb 0.38 0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.25 3bkt h ALA 68 CO -0.11 -0.26 0.25 0.77 0.00 0.00 0.00 179.25 179.90 3bkt h SER 69 N 0.31 0.96 -0.60 0.00 0.02 -1.09 -2.44 113.55 110.71 3bkt h SER 69 Ca 0.29 -0.15 -0.10 0.00 -0.84 0.00 0.00 61.79 60.98 3bkt h SER 69 Cb 0.38 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.65 3bkt h SER 69 CO -0.33 0.87 -0.02 -0.09 -1.14 0.00 0.00 176.83 176.12 3bkt h ARG 70 N 1.01 1.07 0.13 3.45 2.43 -0.60 -0.38 114.38 121.50 3bkt h ARG 70 Ca 0.23 -0.35 -0.01 0.00 -0.81 0.00 0.00 59.98 59.04 3bkt h ARG 70 Cb 0.23 -0.09 0.00 0.00 -0.42 0.00 0.00 29.97 29.69 3bkt h ARG 70 CO -0.01 1.06 -0.07 0.82 -1.51 0.00 0.00 179.97 180.26 3bkt h ILE 71 N 0.97 0.86 -0.46 1.20 2.04 -0.94 0.29 117.51 121.48 3bkt h ILE 71 Ca 0.17 0.00 -0.12 0.00 1.00 0.00 0.00 64.86 65.90 3bkt h ILE 71 Cb 0.59 0.86 -0.01 0.00 -0.74 0.00 0.00 36.82 37.52 3bkt h ILE 71 CO 0.04 0.00 -0.20 0.58 0.00 0.00 0.00 178.15 178.57 3bkt h VAL 72 N -0.18 1.27 -0.73 1.67 2.07 -1.44 -2.22 116.25 116.70 3bkt h VAL 72 Ca -0.02 -1.34 -0.06 0.00 0.82 0.00 0.00 66.70 66.10 3bkt h VAL 72 Cb 0.14 1.12 -0.03 0.00 -1.52 0.00 0.00 31.29 31.00 3bkt h VAL 72 CO 0.03 0.46 0.21 0.28 0.02 0.00 0.00 177.57 178.57 3bkt h SER 73 N 0.80 1.07 -0.68 0.57 0.02 -0.92 -1.02 113.55 113.38 3bkt h SER 73 Ca 0.11 -0.21 -0.06 0.00 -0.84 0.00 0.00 61.79 60.80 3bkt h SER 73 Cb 0.75 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 62.98 3bkt h SER 73 CO 0.06 1.00 0.21 0.00 -1.14 0.00 0.00 176.83 176.96 3bkt h THR 74 N 1.09 1.25 -0.80 -2.27 1.03 -0.84 0.87 112.91 113.24 3bkt h THR 74 Ca 0.23 -0.88 0.04 0.00 -0.01 0.00 0.00 66.41 65.78 3bkt h THR 74 Cb 0.32 0.53 -0.05 0.00 -1.07 0.00 0.00 68.15 67.89 3bkt h THR 74 CO -0.00 0.34 0.51 1.56 -0.01 0.00 0.00 175.52 177.92 3bkt h GLN 75 N 1.00 0.95 -0.05 0.00 4.20 -0.99 -0.39 115.11 119.84 3bkt h GLN 75 Ca 0.22 -0.06 -0.13 0.00 0.06 0.00 0.00 58.65 58.74 3bkt h GLN 75 Cb 0.31 -0.22 -0.01 0.00 0.30 0.00 0.00 27.48 27.86 3bkt h GLN 75 CO -0.01 0.63 -0.56 0.45 -0.67 0.00 0.00 178.83 178.68 3bkt h HIS 76 N 0.98 0.20 -0.47 2.96 3.86 -0.78 -2.77 115.15 119.14 3bkt h HIS 76 Ca 0.32 -0.07 -0.04 0.00 -1.16 0.00 0.00 60.37 59.43 3bkt h HIS 76 Cb 0.03 -0.04 -0.02 0.00 1.06 0.00 0.00 27.41 28.44 3bkt h HIS 76 CO -0.03 0.68 0.15 1.25 0.86 0.00 0.00 177.93 180.85 3bkt h HIS 77 N 0.12 0.75 -2.14 2.45 -0.00 -0.40 -3.10 115.15 112.83 3bkt h HIS 77 Ca -0.00 -0.07 -0.78 0.00 -0.00 0.00 0.00 60.37 59.51 3bkt h HIS 77 Cb 1.02 -0.22 -0.28 0.00 -0.00 0.00 0.00 27.41 27.94 3bkt h HIS 77 CO 0.01 0.66 0.95 0.72 -0.00 0.00 0.00 177.93 180.27 3bkt n HIS 78 N -4.54 2.91 -0.34 5.26 8.25 -0.19 -4.79 115.22 121.77 3bkt n HIS 78 Ca 0.01 -2.53 0.03 0.00 -0.26 0.00 0.00 57.72 54.97 3bkt n HIS 78 Cb 0.18 -1.14 0.18 0.00 1.12 0.00 0.00 29.99 30.32 3bkt n HIS 78 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 3bkt h HIS 79 N 3.67 1.09 -0.09 4.41 2.76 -1.42 -0.69 115.15 124.87 3bkt h HIS 79 Ca 0.53 0.03 -0.03 0.00 -2.20 0.00 0.00 60.37 58.70 3bkt h HIS 79 Cb 0.23 -0.35 -0.01 0.00 1.55 0.00 0.00 27.41 28.83 3bkt h HIS 79 CO 1.25 0.52 -0.10 0.38 -1.30 0.00 0.00 177.93 178.68 3bkt h ASP 80 N 1.04 0.13 1.03 3.26 2.03 -1.86 -2.93 116.42 119.11 3bkt h ASP 80 Ca 0.42 -0.02 -0.18 0.00 -0.73 0.00 0.00 57.03 56.53 3bkt h ASP 80 Cb 0.25 -0.03 -0.03 0.00 -0.83 0.00 0.00 39.33 38.69 3bkt h ASP 80 CO -0.20 0.25 -1.03 -0.07 -1.03 0.00 0.00 179.24 177.16 3bkt h LEU 81 N 0.13 0.00 -8.78 0.15 3.38 -1.28 -3.43 115.31 105.48 3bkt h LEU 81 Ca 0.03 0.00 -0.65 0.00 0.09 0.00 0.00 57.88 57.35 3bkt h LEU 81 Cb 0.26 0.00 -0.16 0.00 0.09 0.00 0.00 40.66 40.85 3bkt h LEU 81 CO 0.01 0.73 -0.23 -0.55 0.09 0.00 0.00 178.44 178.49 3bkt s SER 82 N -6.31 6.22 -0.12 -0.43 0.15 -1.02 0.01 113.70 112.19 3bkt s SER 82 Ca 0.00 -0.09 -0.07 0.00 0.70 0.00 0.00 55.95 56.49 3bkt s SER 82 Cb 0.09 -2.21 -0.04 0.00 -1.71 0.00 0.00 66.02 62.14 3bkt s SER 82 CO 0.79 -0.34 0.03 0.58 1.20 0.00 0.00 173.24 175.50 3bkt h VAL 83 N 5.53 0.21 -2.22 4.45 2.07 -1.20 -3.47 116.25 121.62 3bkt h VAL 83 Ca -0.30 -1.18 0.12 0.00 0.82 0.00 0.00 66.70 66.16 3bkt h VAL 83 Cb 1.14 0.42 -0.15 0.00 -1.52 0.00 0.00 31.29 31.18 3bkt h VAL 83 CO 0.70 0.07 0.52 0.00 0.02 0.00 0.00 177.57 178.88 3bkt s ALA 84 N -2.57 -1.84 -0.02 1.67 0.00 -1.23 -5.03 121.76 112.75 3bkt s ALA 84 Ca -0.08 1.02 0.02 0.00 0.00 0.00 0.00 51.96 52.92 3bkt s ALA 84 Cb 0.01 0.38 0.01 0.00 0.00 0.00 0.00 23.12 23.52 3bkt s ALA 84 CO 0.16 -0.70 -0.06 0.99 0.00 0.00 0.00 175.76 176.16 3bkt s THR 85 N -3.07 0.52 -0.16 0.00 2.01 -1.26 -1.26 115.64 112.42 3bkt s THR 85 Ca 0.06 -0.21 -0.06 0.00 0.31 0.00 0.00 61.69 61.78 3bkt s THR 85 Cb -0.01 -0.48 -0.04 0.00 0.01 0.00 0.00 72.50 71.98 3bkt s THR 85 CO -0.08 0.18 0.05 -0.22 -0.69 0.00 0.00 174.62 173.86 3bkt s LEU 86 N 0.27 3.80 -0.08 4.42 2.96 0.00 -4.94 118.68 125.11 3bkt s LEU 86 Ca -0.03 0.12 0.04 0.00 -0.22 0.00 0.00 54.13 54.04 3bkt s LEU 86 Cb -0.07 -1.94 0.00 0.00 0.50 0.00 0.00 46.19 44.67 3bkt s LEU 86 CO -0.00 0.23 -0.21 -2.28 -1.32 0.00 0.00 176.35 172.77 3bkt s HIS 87 N 0.03 2.25 -0.12 5.38 5.65 -1.26 -0.68 115.29 126.54 3bkt s HIS 87 Ca 0.05 -0.84 0.02 0.00 0.25 0.00 0.00 55.06 54.54 3bkt s HIS 87 Cb -0.12 -1.52 0.01 0.00 -1.18 0.00 0.00 32.58 29.77 3bkt s HIS 87 CO 0.01 -0.33 -0.19 0.08 -0.65 0.00 0.00 174.74 173.65 3bkt s VAL 88 N 0.28 1.82 -0.98 0.89 1.01 0.14 -5.00 120.40 118.56 3bkt s VAL 88 Ca -0.14 -0.84 -0.21 0.00 0.00 0.00 0.00 61.98 60.78 3bkt s VAL 88 Cb -0.16 -1.62 0.09 0.00 0.00 0.00 0.00 36.38 34.69 3bkt s VAL 88 CO 0.06 0.50 1.31 -1.00 0.00 0.00 0.00 175.10 175.97 3bkt s HIS 89 N 0.78 2.79 0.16 5.22 3.76 -1.26 -1.42 115.29 125.32 3bkt s HIS 89 Ca -0.09 -1.08 0.15 0.00 -0.15 0.00 0.00 55.06 53.89 3bkt s HIS 89 Cb -0.16 -4.51 0.45 0.00 1.11 0.00 0.00 32.58 29.46 3bkt s HIS 89 CO 0.00 -1.74 1.63 -0.84 -0.85 0.00 0.00 174.74 172.94 3bkt h ILE 90 N 6.37 1.11 -2.05 0.60 3.07 -1.80 -3.47 117.51 121.35 3bkt h ILE 90 Ca 0.18 -1.93 -0.00 0.00 1.55 0.00 0.00 64.86 64.66 3bkt h ILE 90 Cb 1.02 2.12 -0.00 0.00 -0.27 0.00 0.00 36.82 39.68 3bkt h ILE 90 CO 1.29 0.50 0.01 -0.46 -1.05 0.00 0.00 178.15 178.43 3bkt n ASN 91 N -3.57 -0.07 0.20 2.16 0.23 -1.22 -5.00 115.26 107.99 3bkt n ASN 91 Ca -0.00 -1.06 0.06 0.00 -0.53 0.00 0.00 54.58 53.05 3bkt n ASN 91 Cb 0.60 0.12 0.55 0.00 -2.08 0.00 0.00 39.78 38.98 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 1.04 0.11 0.01 -2.53 3.86 -2.04 -3.31 115.15 112.29 3bkt h HIS 92 Ca -0.01 -0.00 -0.39 0.00 -1.16 0.00 0.00 60.37 58.81 3bkt h HIS 92 Cb 0.04 -0.04 -0.07 0.00 1.06 0.00 0.00 27.41 28.41 3bkt h HIS 92 CO 0.00 0.12 -2.42 -0.25 0.86 0.00 0.00 177.93 176.24 3bkt n ASP 93 N -4.46 1.81 -4.69 2.45 8.00 -1.26 -4.93 116.55 113.47 3bkt n ASP 93 Ca -0.02 -0.09 -0.32 0.00 0.71 0.00 0.00 54.79 55.07 3bkt n ASP 93 Cb 0.13 -0.33 -0.09 0.00 -0.02 0.00 0.00 41.12 40.82 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 -6.48 5.14 -0.02 -2.24 1.01 -1.25 -1.99 116.67 110.84 3bkt s ASP 94 Ca -0.31 -0.02 0.06 0.00 0.71 0.00 0.00 52.55 52.98 3bkt s ASP 94 Cb 0.09 -1.34 -0.02 0.00 1.01 0.00 0.00 42.92 42.66 3bkt s ASP 94 CO 0.64 0.26 -0.20 0.00 0.21 0.00 0.00 175.17 176.08 3bkt s LEU 96 N -0.78 3.15 -0.01 0.00 2.96 -0.51 -1.69 118.68 121.81 3bkt s LEU 96 Ca 0.11 -0.20 0.05 0.00 -0.22 0.00 0.00 54.13 53.88 3bkt s LEU 96 Cb -0.10 -1.77 -0.01 0.00 0.50 0.00 0.00 46.19 44.80 3bkt s LEU 96 CO 0.00 0.12 -0.17 -1.61 -1.32 0.00 0.00 176.35 173.37 3bkt s GLU 97 N 0.64 1.38 -0.23 1.98 2.02 -0.38 -0.68 118.70 123.43 3bkt s GLU 97 Ca -0.02 -0.65 0.00 0.00 0.02 0.00 0.00 54.97 54.32 3bkt s GLU 97 Cb -0.14 -1.35 0.06 0.00 0.10 0.00 0.00 34.13 32.80 3bkt s GLU 97 CO 0.02 0.37 -0.03 0.42 0.02 0.00 0.00 175.26 176.06 3bkt s ILE 98 N -0.45 1.38 -0.25 -1.63 1.01 0.14 -1.80 121.20 119.60 3bkt s ILE 98 Ca 0.07 -1.15 -0.10 0.00 0.00 0.00 0.00 60.65 59.46 3bkt s ILE 98 Cb -0.07 -1.70 -0.05 0.00 0.01 0.00 0.00 42.46 40.65 3bkt s ILE 98 CO -0.00 -0.14 0.16 0.00 0.00 0.00 0.00 174.94 174.96 3bkt s ALA 99 N 1.46 3.59 -0.14 9.38 0.00 0.85 -0.81 121.76 136.08 3bkt s ALA 99 Ca -0.04 -0.92 -0.21 0.00 0.00 0.00 0.00 51.96 50.78 3bkt s ALA 99 Cb -0.19 -2.34 -0.03 0.00 0.00 0.00 0.00 23.12 20.57 3bkt s ALA 99 CO -0.07 -0.25 0.63 0.08 0.00 0.00 0.00 175.76 176.16 3bkt s VAL 100 N 1.16 5.06 0.14 0.00 1.01 -0.39 -0.85 120.40 126.53 3bkt s VAL 100 Ca 0.07 1.25 0.09 0.00 0.00 0.00 0.00 61.98 63.39 3bkt s VAL 100 Cb -0.14 -3.96 -0.04 0.00 0.00 0.00 0.00 36.38 32.24 3bkt s VAL 100 CO 0.05 0.20 -0.17 -0.76 0.00 0.00 0.00 175.10 174.42 3bkt s LEU 101 N 1.30 2.73 -0.04 3.92 1.43 -0.01 -0.71 118.68 127.30 3bkt s LEU 101 Ca 0.32 -0.61 -0.01 0.00 -1.03 0.00 0.00 54.13 52.79 3bkt s LEU 101 Cb -0.16 -1.52 0.03 0.00 0.03 0.00 0.00 46.19 44.57 3bkt s LEU 101 CO 0.13 0.15 0.08 -0.75 0.23 0.00 0.00 176.35 176.19 3bkt s LYS 102 N -2.38 0.03 0.00 1.70 2.20 0.10 -1.04 119.74 120.36 3bkt s LYS 102 Ca 0.20 0.23 0.00 0.00 -0.36 0.00 0.00 55.97 56.04 3bkt s LYS 102 Cb -0.10 -0.16 0.00 0.00 -1.51 0.00 0.00 37.83 36.06 3bkt s LYS 102 CO 0.11 -0.13 0.00 0.41 -0.36 0.00 0.00 175.35 175.38 3bkt n GLY 103 N 3.94 -0.08 3.75 5.54 0.00 -0.16 -4.09 105.19 114.10 3bkt n GLY 103 Ca -0.24 -1.37 -0.41 0.00 0.00 0.00 0.00 46.02 43.99 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 6.41 0.45 1.61 -1.08 -1.26 -0.75 116.67 118.05 3bkt s ASP 104 Ca 0.00 2.91 0.19 0.00 -0.52 0.00 0.00 52.55 55.13 3bkt s ASP 104 Cb 0.00 -2.63 1.08 0.00 -1.46 0.00 0.00 42.92 39.91 3bkt s ASP 104 CO 0.00 -0.88 1.97 0.24 0.52 0.00 0.00 175.17 177.02 3bkt h MET 105 N 4.77 0.00 -0.16 4.34 2.86 -1.08 -1.02 114.93 124.64 3bkt h MET 105 Ca -0.47 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.16 3bkt h MET 105 Cb 1.22 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.87 3bkt h MET 105 CO 0.78 0.21 0.05 0.78 1.06 0.00 0.00 176.91 179.79 3bkt h GLY 106 N 0.88 0.27 1.00 8.32 0.00 -1.91 -1.46 103.07 110.17 3bkt h GLY 106 Ca -0.00 -0.17 0.00 0.00 0.00 0.00 0.00 47.33 47.16 3bkt h GLY 106 CO 0.03 0.16 0.31 -0.55 0.00 0.00 0.00 176.54 176.48 3bkt h ASP 107 N 0.08 0.58 -0.40 0.19 3.32 -1.82 -1.20 116.42 117.17 3bkt h ASP 107 Ca 0.05 -0.04 -0.03 0.00 0.02 0.00 0.00 57.03 57.03 3bkt h ASP 107 Cb 0.24 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 39.63 3bkt h ASP 107 CO -0.00 0.45 0.13 0.58 -1.72 0.00 0.00 179.24 178.68 3bkt h VAL 108 N 0.66 1.21 -0.27 -1.35 2.07 -1.19 -0.43 116.25 116.94 3bkt h VAL 108 Ca 0.18 -0.69 -0.10 0.00 0.82 0.00 0.00 66.70 66.91 3bkt h VAL 108 Cb -0.04 0.92 -0.01 0.00 -1.52 0.00 0.00 31.29 30.64 3bkt h VAL 108 CO -0.04 0.24 -0.24 1.56 0.02 0.00 0.00 177.57 179.12 3bkt h GLN 109 N 0.49 0.52 -0.48 1.57 4.20 -1.14 -0.94 115.11 119.33 3bkt h GLN 109 Ca 0.13 -0.20 -0.10 0.00 0.06 0.00 0.00 58.65 58.55 3bkt h GLN 109 Cb 0.25 -0.03 -0.02 0.00 0.30 0.00 0.00 27.48 27.98 3bkt h GLN 109 CO -0.01 0.72 -0.08 1.25 -0.67 0.00 0.00 178.83 180.05 3bkt h HIS 110 N 0.46 1.01 0.01 2.96 2.76 -0.90 -0.38 115.15 121.08 3bkt h HIS 110 Ca 0.07 -0.20 -0.00 0.00 -2.20 0.00 0.00 60.37 58.03 3bkt h HIS 110 Cb 0.66 -0.25 0.00 0.00 1.55 0.00 0.00 27.41 29.37 3bkt h HIS 110 CO 0.02 0.97 -0.01 0.35 -1.30 0.00 0.00 177.93 177.97 3bkt h PHE 111 N 0.75 -0.02 -0.51 5.26 3.04 -0.88 -2.41 116.94 122.18 3bkt h PHE 111 Ca 0.13 -0.00 0.04 0.00 3.98 0.00 0.00 57.97 62.12 3bkt h PHE 111 Cb 0.62 0.01 -0.04 0.00 2.56 0.00 0.00 35.95 39.09 3bkt h PHE 111 CO 0.05 0.07 0.27 0.00 -2.02 0.00 0.00 178.31 176.68 3bkt h ALA 112 N 0.88 0.66 -0.75 2.41 0.00 -1.07 -2.26 119.26 119.13 3bkt h ALA 112 Ca -0.00 0.02 0.13 0.00 0.00 0.00 0.00 54.91 55.05 3bkt h ALA 112 Cb 0.10 -0.08 -0.09 0.00 0.00 0.00 0.00 17.79 17.71 3bkt h ALA 112 CO 0.00 -0.07 0.32 -0.44 0.00 0.00 0.00 179.25 179.07 3bkt h ASP 113 N 0.53 0.34 -0.50 0.00 3.45 -0.93 -1.02 116.42 118.28 3bkt h ASP 113 Ca 0.22 0.10 -0.12 0.00 0.43 0.00 0.00 57.03 57.66 3bkt h ASP 113 Cb 0.12 0.06 -0.02 0.00 -0.56 0.00 0.00 39.33 38.93 3bkt h ASP 113 CO -0.15 0.15 -0.15 0.44 -1.57 0.00 0.00 179.24 177.97 3bkt h ASP 114 N 0.49 1.00 0.19 6.45 3.32 -0.91 0.13 116.42 127.09 3bkt h ASP 114 Ca 0.40 -0.37 -0.01 0.00 0.02 0.00 0.00 57.03 57.07 3bkt h ASP 114 Cb 0.57 -0.27 0.00 0.00 0.22 0.00 0.00 39.33 39.85 3bkt h ASP 114 CO -0.37 1.14 -0.09 0.58 -1.72 0.00 0.00 179.24 178.78 3bkt h VAL 115 N 0.85 0.85 0.00 -1.35 2.07 -1.04 -2.96 116.25 114.66 3bkt h VAL 115 Ca 0.12 -0.18 -0.03 0.00 0.82 0.00 0.00 66.70 67.44 3bkt h VAL 115 Cb 0.72 0.95 -0.00 0.00 -1.52 0.00 0.00 31.29 31.44 3bkt h VAL 115 CO 0.05 0.04 -0.13 0.40 0.02 0.00 0.00 177.57 177.95 3bkt h ILE 116 N -0.34 0.76 0.00 4.57 2.04 -1.00 -2.41 117.51 121.12 3bkt h ILE 116 Ca -0.03 -0.52 0.00 0.00 1.00 0.00 0.00 64.86 65.31 3bkt h ILE 116 Cb 0.27 1.31 0.00 0.00 -0.74 0.00 0.00 36.82 37.66 3bkt h ILE 116 CO 0.04 0.13 0.00 0.00 0.00 0.00 0.00 178.15 178.32 3bkt n ALA 117 N -2.36 2.05 -2.24 1.87 0.00 0.43 -4.79 120.51 115.48 3bkt n ALA 117 Ca -0.02 -0.06 -0.42 0.00 0.00 0.00 0.00 53.44 52.94 3bkt n ALA 117 Cb 0.23 -1.39 -0.03 0.00 0.00 0.00 0.00 19.45 18.26 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 -3.03 4.37 0.25 0.00 -1.52 -0.91 -4.98 119.66 113.84 3bkt s GLN 118 Ca 0.11 1.95 -0.31 0.00 -1.95 0.00 0.00 55.36 55.16 3bkt s GLN 118 Cb 0.14 -3.28 -0.11 0.00 -0.22 0.00 0.00 33.01 29.54 3bkt s GLN 118 CO 0.44 -0.34 1.64 -0.98 -0.25 0.00 0.00 175.29 175.80 3bkt s ARG 119 N 0.91 4.13 0.00 2.91 1.70 -1.26 -2.02 118.95 125.32 3bkt s ARG 119 Ca 0.61 2.57 0.00 0.00 -0.47 0.00 0.00 55.73 58.45 3bkt s ARG 119 Cb -0.34 -3.05 0.00 0.00 -0.57 0.00 0.00 34.95 30.99 3bkt s ARG 119 CO 0.31 -0.68 0.00 0.41 -1.08 0.00 0.00 175.30 174.26 3bkt n GLY 120 N 2.99 2.21 3.68 3.88 0.00 -1.26 -5.02 105.19 111.66 3bkt n GLY 120 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.59 4.94 0.21 1.61 1.01 -0.86 -4.45 120.40 120.27 3bkt s VAL 121 Ca 0.00 1.50 0.11 0.00 0.00 0.00 0.00 61.98 63.59 3bkt s VAL 121 Cb 0.00 -4.08 -0.05 0.00 0.00 0.00 0.00 36.38 32.26 3bkt s VAL 121 CO 0.00 0.09 -0.22 -0.13 0.00 0.00 0.00 175.10 174.83 3bkt s ARG 122 N 1.83 1.53 -1.61 2.72 0.52 0.44 -4.75 118.95 119.62 3bkt s ARG 122 Ca 0.36 -1.57 -0.00 0.00 -0.52 0.00 0.00 55.73 54.00 3bkt s ARG 122 Cb -0.17 -1.77 0.00 0.00 0.52 0.00 0.00 34.95 33.54 3bkt s ARG 122 CO 0.13 0.37 0.01 0.72 0.02 0.00 0.00 175.30 176.55 3bkt n HIS 123 N 0.06 -1.12 -1.75 -0.53 8.25 -1.26 -0.95 115.22 117.92 3bkt n HIS 123 Ca -0.11 0.01 -0.42 0.00 -0.26 0.00 0.00 57.72 56.94 3bkt n HIS 123 Cb 0.57 -3.70 -0.02 0.00 1.12 0.00 0.00 29.99 27.97 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 -2.05 1.82 -0.10 -1.41 0.00 -1.26 -4.32 107.32 99.99 3bkt s GLY 124 Ca 0.00 1.59 -0.09 0.00 0.00 0.00 0.00 44.72 46.22 3bkt s GLY 124 CO 0.01 2.66 0.27 -1.58 0.00 0.00 0.00 173.10 174.46 3bkt s HIS 125 N 0.37 -0.30 -0.04 1.90 5.04 -0.12 -4.99 115.29 117.14 3bkt s HIS 125 Ca 0.67 0.73 0.03 0.00 -1.54 0.00 0.00 55.06 54.95 3bkt s HIS 125 Cb -0.49 0.10 0.01 0.00 0.04 0.00 0.00 32.58 32.24 3bkt s HIS 125 CO 0.43 -0.16 -0.12 -1.17 -2.34 0.00 0.00 174.74 171.39 3bkt s LEU 126 N 0.30 1.74 -0.23 8.88 2.96 -1.26 -0.95 118.68 130.13 3bkt s LEU 126 Ca -0.01 -0.26 0.00 0.00 -0.22 0.00 0.00 54.13 53.64 3bkt s LEU 126 Cb -0.03 -0.74 0.03 0.00 0.50 0.00 0.00 46.19 45.96 3bkt s LEU 126 CO -0.01 0.07 -0.12 -1.58 -1.32 0.00 0.00 176.35 173.39 3bkt s GLN 127 N 0.36 2.75 -0.10 1.98 2.00 -0.23 -4.99 119.66 121.43 3bkt s GLN 127 Ca -0.08 -1.01 -0.15 0.00 -2.00 0.00 0.00 55.36 52.12 3bkt s GLN 127 Cb -0.12 -2.82 -0.05 0.00 0.80 0.00 0.00 33.01 30.82 3bkt s GLN 127 CO 0.02 -0.37 0.38 0.00 -0.50 0.00 0.00 175.29 174.82 3bkt n LEU 129 N 3.04 2.67 -4.76 0.00 4.77 0.83 -4.99 117.00 118.56 3bkt n LEU 129 Ca -0.11 -5.15 -0.35 0.00 -0.03 0.00 0.00 56.01 50.38 3bkt n LEU 129 Cb 0.52 -0.54 0.03 0.00 -2.33 0.00 0.00 43.42 41.10 3bkt n LEU 129 CO 0.40 1.84 0.79 -2.84 -1.33 0.00 0.00 177.39 176.25 3bkt s PRO 130 N -1.49 3.03 0.18 3.23 0.02 -1.26 -1.35 135.00 137.37 3bkt s PRO 130 Ca 0.29 1.62 -0.33 0.00 0.02 0.00 0.00 61.00 62.60 3bkt s PRO 130 Cb 0.01 -1.96 -0.14 0.00 0.02 0.00 0.00 34.50 32.43 3bkt s PRO 130 CO -0.14 -1.11 1.42 1.17 -0.33 0.00 0.00 177.00 178.01 3bkt n LYS 131 N -1.75 1.80 0.00 5.54 4.81 0.56 -4.87 118.16 124.25 3bkt n LYS 131 Ca 0.12 0.64 0.14 0.00 -0.87 0.00 0.00 58.31 58.34 3bkt n LYS 131 Cb 0.51 -2.31 0.51 0.00 0.02 0.00 0.00 35.03 33.76 3bkt n LYS 131 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96