#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bkt n GLY 52 N 0.00 -1.23 3.70 1.69 0.00 -0.10 0.24 105.19 109.48 3bkt n GLY 52 Ca 0.00 -0.89 -0.24 0.00 0.00 0.00 0.00 46.02 44.89 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 -2.68 2.64 0.08 1.61 0.08 -0.34 -0.91 117.98 118.45 3bkt s PHE 53 Ca 0.00 -0.44 -0.14 0.00 0.12 0.00 0.00 56.93 56.47 3bkt s PHE 53 Cb 0.00 -1.65 0.02 0.00 -0.57 0.00 0.00 43.02 40.82 3bkt s PHE 53 CO 0.00 0.35 0.33 0.00 -0.10 0.00 0.00 175.22 175.80 3bkt s ALA 54 N -2.49 -0.73 -0.23 5.36 0.00 -0.36 0.02 121.76 123.33 3bkt s ALA 54 Ca 0.37 -0.07 -0.02 0.00 0.00 0.00 0.00 51.96 52.24 3bkt s ALA 54 Cb -0.00 0.47 0.02 0.00 0.00 0.00 0.00 23.12 23.60 3bkt s ALA 54 CO 0.22 -0.51 -0.09 0.08 0.00 0.00 0.00 175.76 175.46 3bkt s VAL 55 N -3.17 2.81 -0.24 0.00 1.01 -0.16 -0.76 120.40 119.91 3bkt s VAL 55 Ca -0.01 -0.87 -0.06 0.00 0.00 0.00 0.00 61.98 61.04 3bkt s VAL 55 Cb 0.01 -2.34 -0.02 0.00 0.00 0.00 0.00 36.38 34.03 3bkt s VAL 55 CO -0.07 0.33 0.02 -0.22 0.00 0.00 0.00 175.10 175.16 3bkt s LEU 56 N 1.35 3.22 0.09 3.92 2.96 0.20 -0.76 118.68 129.66 3bkt s LEU 56 Ca 0.03 -0.28 0.10 0.00 -0.22 0.00 0.00 54.13 53.76 3bkt s LEU 56 Cb -0.15 -1.85 -0.03 0.00 0.50 0.00 0.00 46.19 44.66 3bkt s LEU 56 CO -0.06 -0.02 -0.27 -0.44 -1.32 0.00 0.00 176.35 174.24 3bkt s SER 57 N 1.54 3.27 -0.05 3.68 0.01 -0.07 -0.05 113.70 122.03 3bkt s SER 57 Ca 0.06 -0.67 -0.30 0.00 1.31 0.00 0.00 55.95 56.34 3bkt s SER 57 Cb -0.15 -0.26 0.11 0.00 0.21 0.00 0.00 66.02 65.94 3bkt s SER 57 CO 0.01 0.22 0.99 -0.72 0.41 0.00 0.00 173.24 174.14 3bkt s TYR 58 N -0.95 -0.27 -0.01 2.43 -0.85 -0.68 -1.25 117.35 115.77 3bkt s TYR 58 Ca 0.13 0.15 0.06 0.00 -0.52 0.00 0.00 57.07 56.89 3bkt s TYR 58 Cb -0.10 0.54 -0.02 0.00 0.38 0.00 0.00 41.96 42.76 3bkt s TYR 58 CO 0.04 -0.46 -0.20 0.08 -1.52 0.00 0.00 175.55 173.49 3bkt s VAL 59 N -2.92 1.56 0.19 -3.49 1.01 -0.13 -1.01 120.40 115.61 3bkt s VAL 59 Ca 0.07 -0.85 -0.15 0.00 0.00 0.00 0.00 61.98 61.04 3bkt s VAL 59 Cb -0.01 -1.30 0.02 0.00 0.00 0.00 0.00 36.38 35.09 3bkt s VAL 59 CO -0.07 0.44 0.46 -0.72 0.00 0.00 0.00 175.10 175.21 3bkt s TYR 60 N -0.47 -0.00 -0.35 5.22 1.13 -0.48 -0.79 117.35 121.61 3bkt s TYR 60 Ca 0.08 -0.35 -0.20 0.00 -1.41 0.00 0.00 57.07 55.19 3bkt s TYR 60 Cb -0.08 0.29 0.00 0.00 -1.10 0.00 0.00 41.96 41.07 3bkt s TYR 60 CO -0.01 -0.87 0.60 -1.21 -2.51 0.00 0.00 175.55 171.56 3bkt s GLU 61 N -3.89 3.66 0.48 -3.49 2.02 -1.26 -0.37 118.70 115.85 3bkt s GLU 61 Ca 0.11 -0.01 0.22 0.00 0.02 0.00 0.00 54.97 55.30 3bkt s GLU 61 Cb 0.00 -3.81 1.22 0.00 0.10 0.00 0.00 34.13 31.64 3bkt s GLU 61 CO -0.02 -0.71 2.01 1.12 0.02 0.00 0.00 175.26 177.68 3bkt h HIS 62 N 8.46 0.00 0.00 1.61 2.07 -1.86 -2.32 115.15 123.12 3bkt h HIS 62 Ca -0.27 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 0.74 0.17 0.00 0.39 -3.07 0.00 0.00 177.93 176.16 3bkt n GLU 63 N -3.90 0.10 -2.19 5.12 1.02 -1.26 -4.47 120.64 115.06 3bkt n GLU 63 Ca -0.02 0.22 -0.36 0.00 -0.02 0.00 0.00 57.16 56.98 3bkt n GLU 63 Cb 0.26 -1.66 -0.04 0.00 -0.02 0.00 0.00 31.44 29.99 3bkt n GLU 63 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 3bkt s LYS 64 N -3.10 2.82 0.16 3.49 1.02 -0.87 -4.86 119.74 118.39 3bkt s LYS 64 Ca 0.09 0.04 -0.15 0.00 0.02 0.00 0.00 55.97 55.96 3bkt s LYS 64 Cb 0.12 -4.62 0.03 0.00 -0.52 0.00 0.00 37.83 32.85 3bkt s LYS 64 CO 0.43 -2.73 1.81 0.00 -0.92 0.00 0.00 175.35 173.94 3bkt h ARG 65 N 12.56 0.61 -0.38 1.68 2.47 -1.88 -0.73 114.38 128.71 3bkt h ARG 65 Ca -0.13 -0.05 -0.15 0.00 -1.26 0.00 0.00 59.98 58.40 3bkt h ARG 65 Cb 1.09 -0.13 -0.01 0.00 -1.65 0.00 0.00 29.97 29.27 3bkt h ARG 65 CO 1.25 0.42 -0.36 0.22 0.56 0.00 0.00 179.97 182.07 3bkt h ASP 66 N 0.61 0.94 0.42 7.04 3.58 -1.95 -1.56 116.42 125.50 3bkt h ASP 66 Ca 0.16 -0.41 -0.02 0.00 0.42 0.00 0.00 57.03 57.18 3bkt h ASP 66 Cb -0.04 -0.26 0.00 0.00 1.72 0.00 0.00 39.33 40.75 3bkt h ASP 66 CO -0.03 1.19 -0.20 0.25 -2.88 0.00 0.00 179.24 177.57 3bkt h LEU 67 N 0.73 -0.48 -0.82 2.28 5.85 -1.81 -0.81 115.31 120.24 3bkt h LEU 67 Ca 0.07 -0.04 0.01 0.00 0.84 0.00 0.00 57.88 58.76 3bkt h LEU 67 Cb 0.94 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 42.05 3bkt h LEU 67 CO 0.09 -0.27 0.54 0.00 -0.34 0.00 0.00 178.44 178.46 3bkt h ALA 68 N -0.13 1.05 -0.08 1.25 0.00 -1.10 -0.97 119.26 119.26 3bkt h ALA 68 Ca -0.06 -0.05 0.02 0.00 0.00 0.00 0.00 54.91 54.81 3bkt h ALA 68 Cb 0.49 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 3bkt h ALA 68 CO 0.10 0.44 -0.02 1.03 0.00 0.00 0.00 179.25 180.80 3bkt h SER 69 N 1.10 -0.07 -0.42 0.00 0.87 -1.22 -2.56 113.55 111.24 3bkt h SER 69 Ca 0.30 0.02 -0.00 0.00 -1.23 0.00 0.00 61.79 60.88 3bkt h SER 69 Cb -0.11 0.05 -0.02 0.00 -0.44 0.00 0.00 62.40 61.87 3bkt h SER 69 CO -0.07 -0.02 0.25 0.03 -0.53 0.00 0.00 176.83 176.48 3bkt h ARG 70 N 0.01 0.58 0.31 2.24 3.08 -0.50 -0.51 114.38 119.59 3bkt h ARG 70 Ca 0.04 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 3bkt h ARG 70 Cb 0.06 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 29.97 3bkt h ARG 70 CO -0.08 0.45 -0.27 0.82 -1.07 0.00 0.00 179.97 179.81 3bkt h ILE 71 N 0.56 0.43 -0.15 2.04 2.04 -1.14 -0.77 117.51 120.52 3bkt h ILE 71 Ca 0.15 0.00 -0.13 0.00 1.00 0.00 0.00 64.86 65.88 3bkt h ILE 71 Cb 0.02 0.43 -0.01 0.00 -0.74 0.00 0.00 36.82 36.52 3bkt h ILE 71 CO -0.03 0.00 -0.49 1.62 0.00 0.00 0.00 178.15 179.25 3bkt h VAL 72 N -0.60 1.33 -0.38 1.67 3.04 -1.41 -2.19 116.25 117.71 3bkt h VAL 72 Ca -0.02 -1.72 0.01 0.00 -1.01 0.00 0.00 66.70 63.96 3bkt h VAL 72 Cb 0.54 1.76 -0.02 0.00 -2.01 0.00 0.00 31.29 31.55 3bkt h VAL 72 CO -0.03 0.52 0.24 -1.28 -1.01 0.00 0.00 177.57 176.01 3bkt h SER 73 N 0.31 0.41 -0.75 3.17 0.87 -0.94 0.34 113.55 116.96 3bkt h SER 73 Ca 0.01 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.56 3bkt h SER 73 Cb 0.97 -0.10 -0.04 0.00 -0.44 0.00 0.00 62.40 62.80 3bkt h SER 73 CO 0.08 0.30 0.44 0.74 -0.53 0.00 0.00 176.83 177.86 3bkt h THR 74 N 0.49 1.22 -0.46 2.23 2.02 -1.04 -1.28 112.91 116.10 3bkt h THR 74 Ca 0.14 -0.50 -0.09 0.00 0.77 0.00 0.00 66.41 66.73 3bkt h THR 74 Cb -0.04 0.19 -0.02 0.00 -1.74 0.00 0.00 68.15 66.54 3bkt h THR 74 CO -0.04 0.23 -0.09 1.56 0.37 0.00 0.00 175.52 177.55 3bkt h GLN 75 N 1.03 0.83 -0.11 6.66 4.20 -0.92 -2.18 115.11 124.60 3bkt h GLN 75 Ca 0.27 -0.27 -0.17 0.00 0.06 0.00 0.00 58.65 58.54 3bkt h GLN 75 Cb -0.01 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 27.69 3bkt h GLN 75 CO -0.05 0.89 -0.64 0.45 -0.67 0.00 0.00 178.83 178.81 3bkt h HIS 76 N 0.75 0.55 -0.73 2.96 3.86 -0.75 -1.65 115.15 120.14 3bkt h HIS 76 Ca 0.13 -0.22 0.02 0.00 -1.16 0.00 0.00 60.37 59.14 3bkt h HIS 76 Cb 0.58 -0.09 -0.04 0.00 1.06 0.00 0.00 27.41 28.92 3bkt h HIS 76 CO 0.03 0.94 0.48 1.25 0.86 0.00 0.00 177.93 181.50 3bkt h HIS 77 N 0.31 0.88 -0.86 2.45 -0.00 -0.94 -1.98 115.15 115.00 3bkt h HIS 77 Ca -0.01 0.02 -0.57 0.00 -0.00 0.00 0.00 60.37 59.81 3bkt h HIS 77 Cb 1.19 -0.29 -0.30 0.00 -0.00 0.00 0.00 27.41 28.00 3bkt h HIS 77 CO 0.04 0.52 0.33 0.72 -0.00 0.00 0.00 177.93 179.55 3bkt n HIS 78 N -4.44 2.84 0.21 5.26 -0.00 -0.85 -4.74 115.22 113.50 3bkt n HIS 78 Ca 0.09 -2.52 0.13 0.00 -0.00 0.00 0.00 57.72 55.42 3bkt n HIS 78 Cb 0.09 -1.01 0.73 0.00 -0.00 0.00 0.00 29.99 29.80 3bkt n HIS 78 CO 0.00 0.00 0.00 1.12 -0.00 0.00 0.00 176.34 177.46 3bkt h HIS 79 N 1.79 0.00 0.00 4.41 2.07 -0.50 0.31 115.15 123.23 3bkt h HIS 79 Ca 0.51 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 58.03 3bkt h HIS 79 Cb 1.36 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.34 3bkt h HIS 79 CO 1.28 0.00 0.00 0.38 -3.07 0.00 0.00 177.93 176.52 3bkt h ASP 80 N 0.00 0.00 0.02 3.10 -0.00 -1.85 -2.16 116.42 115.52 3bkt h ASP 80 Ca 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 57.03 57.09 3bkt h ASP 80 Cb 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 39.59 3bkt h ASP 80 CO -0.00 0.00 -0.17 0.18 -0.00 0.00 0.00 179.24 179.25 3bkt n LEU 81 N -2.73 2.15 -4.58 0.15 4.77 0.09 -4.87 117.00 111.99 3bkt n LEU 81 Ca -0.00 -0.73 -0.35 0.00 -0.03 0.00 0.00 56.01 54.90 3bkt n LEU 81 Cb 0.17 -0.02 -0.11 0.00 -2.33 0.00 0.00 43.42 41.14 3bkt n LEU 81 CO 0.20 0.37 -0.26 -0.94 -1.33 0.00 0.00 177.39 175.44 3bkt s SER 82 N -2.21 5.50 -0.03 -1.43 1.04 -0.81 -0.17 113.70 115.58 3bkt s SER 82 Ca 0.27 0.00 -0.02 0.00 0.48 0.00 0.00 55.95 56.68 3bkt s SER 82 Cb 0.20 -1.95 -0.01 0.00 0.10 0.00 0.00 66.02 64.36 3bkt s SER 82 CO 0.42 0.11 -0.03 0.58 0.98 0.00 0.00 173.24 175.30 3bkt h VAL 83 N 5.06 0.00 -2.41 5.02 2.07 -1.03 -3.47 116.25 121.49 3bkt h VAL 83 Ca -0.37 -0.27 0.11 0.00 0.82 0.00 0.00 66.70 66.99 3bkt h VAL 83 Cb 1.17 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 30.81 3bkt h VAL 83 CO 0.66 0.00 0.45 0.00 0.02 0.00 0.00 177.57 178.70 3bkt s ALA 84 N -2.91 -1.74 -0.04 1.67 0.00 -1.22 -5.02 121.76 112.50 3bkt s ALA 84 Ca -0.03 0.70 0.03 0.00 0.00 0.00 0.00 51.96 52.66 3bkt s ALA 84 Cb 0.00 0.54 0.00 0.00 0.00 0.00 0.00 23.12 23.67 3bkt s ALA 84 CO 0.04 -0.79 -0.12 0.99 0.00 0.00 0.00 175.76 175.88 3bkt s THR 85 N -3.26 1.04 -0.22 0.00 2.01 -1.26 -1.27 115.64 112.67 3bkt s THR 85 Ca 0.06 -0.49 -0.10 0.00 0.31 0.00 0.00 61.69 61.47 3bkt s THR 85 Cb -0.01 -0.91 -0.05 0.00 0.01 0.00 0.00 72.50 71.53 3bkt s THR 85 CO -0.06 0.31 0.15 -0.22 -0.69 0.00 0.00 174.62 174.11 3bkt s LEU 86 N 0.23 4.16 -0.13 4.42 2.96 0.16 -4.93 118.68 125.54 3bkt s LEU 86 Ca -0.05 0.17 0.00 0.00 -0.22 0.00 0.00 54.13 54.03 3bkt s LEU 86 Cb -0.11 -2.10 -0.01 0.00 0.50 0.00 0.00 46.19 44.47 3bkt s LEU 86 CO 0.01 0.12 -0.14 -2.28 -1.32 0.00 0.00 176.35 172.74 3bkt s HIS 87 N 0.74 2.80 -0.02 5.38 5.65 -1.26 -0.66 115.29 127.91 3bkt s HIS 87 Ca 0.08 -0.72 0.04 0.00 0.25 0.00 0.00 55.06 54.71 3bkt s HIS 87 Cb -0.12 -1.85 -0.01 0.00 -1.18 0.00 0.00 32.58 29.42 3bkt s HIS 87 CO 0.02 -0.26 -0.14 0.08 -0.65 0.00 0.00 174.74 173.79 3bkt s VAL 88 N 0.43 1.11 -0.32 0.89 1.01 0.04 -5.00 120.40 118.58 3bkt s VAL 88 Ca -0.10 -0.58 -0.25 0.00 0.00 0.00 0.00 61.98 61.05 3bkt s VAL 88 Cb -0.16 -0.95 0.01 0.00 0.00 0.00 0.00 36.38 35.28 3bkt s VAL 88 CO 0.05 0.32 0.87 -1.00 0.00 0.00 0.00 175.10 175.34 3bkt s HIS 89 N -0.14 3.18 -0.11 5.22 3.76 -1.26 -0.83 115.29 125.10 3bkt s HIS 89 Ca 0.02 0.90 -0.28 0.00 -0.15 0.00 0.00 55.06 55.55 3bkt s HIS 89 Cb -0.07 -3.37 -0.26 0.00 1.11 0.00 0.00 32.58 29.99 3bkt s HIS 89 CO 0.00 -0.64 0.84 0.82 -0.85 0.00 0.00 174.74 174.92 3bkt h ILE 90 N 5.65 1.72 -1.87 0.60 2.04 -1.35 -3.48 117.51 120.82 3bkt h ILE 90 Ca -0.23 -2.23 0.00 0.00 1.00 0.00 0.00 64.86 63.40 3bkt h ILE 90 Cb 1.09 3.23 0.00 0.00 -0.74 0.00 0.00 36.82 40.39 3bkt h ILE 90 CO 0.93 0.59 0.00 -0.46 0.00 0.00 0.00 178.15 179.21 3bkt n ASN 91 N -4.58 0.00 0.04 1.72 0.23 -1.16 -4.99 115.26 106.51 3bkt n ASN 91 Ca -0.10 -0.87 0.08 0.00 -0.53 0.00 0.00 54.58 53.15 3bkt n ASN 91 Cb 0.49 0.00 0.51 0.00 -2.08 0.00 0.00 39.78 38.70 3bkt n ASN 91 CO 0.00 0.00 0.00 -0.74 -0.93 0.00 0.00 177.26 175.59 3bkt h HIS 92 N 0.87 0.35 0.00 -2.53 -0.00 -2.04 -3.20 115.15 108.60 3bkt h HIS 92 Ca 0.00 0.01 -0.37 0.00 -0.00 0.00 0.00 60.37 60.01 3bkt h HIS 92 Cb 0.00 -0.12 -0.07 0.00 -0.00 0.00 0.00 27.41 27.23 3bkt h HIS 92 CO 0.00 0.20 -2.34 -0.25 -0.00 0.00 0.00 177.93 175.54 3bkt n ASP 93 N -4.48 0.44 -4.57 3.26 8.00 -1.26 -4.98 116.55 112.95 3bkt n ASP 93 Ca 0.04 0.02 -0.34 0.00 0.71 0.00 0.00 54.79 55.22 3bkt n ASP 93 Cb 0.18 0.64 -0.11 0.00 -0.02 0.00 0.00 41.12 41.81 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 -5.74 4.64 0.02 -2.24 1.01 -1.21 -2.48 116.67 110.66 3bkt s ASP 94 Ca -0.14 -0.04 0.05 0.00 0.71 0.00 0.00 52.55 53.14 3bkt s ASP 94 Cb 0.07 -1.22 -0.03 0.00 1.01 0.00 0.00 42.92 42.74 3bkt s ASP 94 CO 0.79 0.34 -0.14 0.00 0.21 0.00 0.00 175.17 176.38 3bkt s LEU 96 N -1.34 2.94 -0.04 0.00 2.96 -0.01 -1.38 118.68 121.81 3bkt s LEU 96 Ca 0.15 -0.31 0.07 0.00 -0.22 0.00 0.00 54.13 53.82 3bkt s LEU 96 Cb -0.11 -1.72 -0.02 0.00 0.50 0.00 0.00 46.19 44.84 3bkt s LEU 96 CO 0.05 0.07 -0.25 -1.61 -1.32 0.00 0.00 176.35 173.29 3bkt s GLU 97 N 0.96 2.32 -0.24 1.98 2.02 -0.18 -0.78 118.70 124.78 3bkt s GLU 97 Ca -0.00 -0.91 0.02 0.00 0.02 0.00 0.00 54.97 54.10 3bkt s GLU 97 Cb -0.15 -2.11 0.05 0.00 0.10 0.00 0.00 34.13 32.03 3bkt s GLU 97 CO 0.00 0.49 -0.10 0.42 0.02 0.00 0.00 175.26 176.09 3bkt s ILE 98 N -0.43 1.96 -0.18 -1.63 1.01 0.16 -1.68 121.20 120.41 3bkt s ILE 98 Ca 0.04 -1.42 -0.06 0.00 0.00 0.00 0.00 60.65 59.22 3bkt s ILE 98 Cb -0.12 -2.07 -0.03 0.00 0.01 0.00 0.00 42.46 40.25 3bkt s ILE 98 CO 0.01 0.02 0.03 0.00 0.00 0.00 0.00 174.94 175.00 3bkt s ALA 99 N 1.22 3.24 -0.12 9.38 0.00 0.93 -0.66 121.76 135.75 3bkt s ALA 99 Ca -0.06 -0.82 -0.20 0.00 0.00 0.00 0.00 51.96 50.87 3bkt s ALA 99 Cb -0.19 -1.82 -0.04 0.00 0.00 0.00 0.00 23.12 21.08 3bkt s ALA 99 CO -0.06 0.11 0.58 0.08 0.00 0.00 0.00 175.76 176.46 3bkt s VAL 100 N 0.52 5.11 0.25 0.00 1.01 -0.40 -0.63 120.40 126.27 3bkt s VAL 100 Ca 0.01 1.16 0.10 0.00 0.00 0.00 0.00 61.98 63.25 3bkt s VAL 100 Cb -0.13 -3.92 -0.04 0.00 0.00 0.00 0.00 36.38 32.29 3bkt s VAL 100 CO 0.02 0.26 -0.09 -0.76 0.00 0.00 0.00 175.10 174.53 3bkt s LEU 101 N 0.92 2.94 -0.15 3.92 1.43 0.06 -0.42 118.68 127.39 3bkt s LEU 101 Ca 0.30 -0.74 -0.10 0.00 -1.03 0.00 0.00 54.13 52.56 3bkt s LEU 101 Cb -0.16 -1.51 0.05 0.00 0.03 0.00 0.00 46.19 44.60 3bkt s LEU 101 CO 0.13 0.04 0.37 -0.75 0.23 0.00 0.00 176.35 176.37 3bkt s LYS 102 N -3.38 0.38 0.00 1.70 2.20 0.76 -1.22 119.74 120.18 3bkt s LYS 102 Ca 0.29 0.64 0.00 0.00 -0.36 0.00 0.00 55.97 56.54 3bkt s LYS 102 Cb -0.07 0.06 0.00 0.00 -1.51 0.00 0.00 37.83 36.31 3bkt s LYS 102 CO 0.17 -0.12 0.00 0.41 -0.36 0.00 0.00 175.35 175.45 3bkt n GLY 103 N 3.70 0.45 3.72 5.54 0.00 -0.09 -4.37 105.19 114.14 3bkt n GLY 103 Ca -0.19 -1.56 -0.42 0.00 0.00 0.00 0.00 46.02 43.84 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 6.45 0.40 1.61 -1.08 -1.26 -0.92 116.67 117.87 3bkt s ASP 104 Ca 0.00 2.79 0.08 0.00 -0.52 0.00 0.00 52.55 54.91 3bkt s ASP 104 Cb 0.00 -2.60 0.83 0.00 -1.46 0.00 0.00 42.92 39.69 3bkt s ASP 104 CO 0.00 -0.92 1.98 0.24 0.52 0.00 0.00 175.17 176.99 3bkt h MET 105 N 6.62 0.36 0.44 4.34 2.86 -1.91 0.20 114.93 127.84 3bkt h MET 105 Ca -0.43 -0.05 -0.02 0.00 -2.06 0.00 0.00 59.70 57.13 3bkt h MET 105 Cb 1.20 -0.07 0.00 0.00 0.06 0.00 0.00 31.60 32.80 3bkt h MET 105 CO 0.93 0.36 -0.21 0.78 1.06 0.00 0.00 176.91 179.83 3bkt h GLY 106 N 0.61 -0.62 0.87 8.32 0.00 -1.99 -1.06 103.07 109.19 3bkt h GLY 106 Ca 0.09 0.23 0.03 0.00 0.00 0.00 0.00 47.33 47.67 3bkt h GLY 106 CO -0.00 -0.23 0.34 -0.55 0.00 0.00 0.00 176.54 176.11 3bkt h ASP 107 N -0.69 0.56 -0.46 0.19 3.32 -1.78 -1.16 116.42 116.40 3bkt h ASP 107 Ca -0.06 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 56.99 3bkt h ASP 107 Cb 0.50 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.92 3bkt h ASP 107 CO 0.10 0.39 0.26 0.58 -1.72 0.00 0.00 179.24 178.85 3bkt h VAL 108 N 0.68 1.16 -0.64 -1.35 2.07 -0.64 -1.21 116.25 116.31 3bkt h VAL 108 Ca 0.23 -0.39 -0.04 0.00 0.82 0.00 0.00 66.70 67.32 3bkt h VAL 108 Cb 0.02 0.58 -0.03 0.00 -1.52 0.00 0.00 31.29 30.35 3bkt h VAL 108 CO -0.10 0.16 0.25 1.56 0.02 0.00 0.00 177.57 179.46 3bkt h GLN 109 N 0.60 0.97 -0.64 1.57 4.20 -0.98 -0.29 115.11 120.54 3bkt h GLN 109 Ca 0.16 -0.18 -0.05 0.00 0.06 0.00 0.00 58.65 58.64 3bkt h GLN 109 Cb 0.03 -0.15 -0.03 0.00 0.30 0.00 0.00 27.48 27.63 3bkt h GLN 109 CO -0.03 0.82 0.18 0.45 -0.67 0.00 0.00 178.83 179.59 3bkt h HIS 110 N 0.91 1.02 -0.12 2.96 3.86 -1.06 -0.01 115.15 122.71 3bkt h HIS 110 Ca 0.21 -0.10 -0.02 0.00 -1.16 0.00 0.00 60.37 59.31 3bkt h HIS 110 Cb 0.22 -0.30 -0.00 0.00 1.06 0.00 0.00 27.41 28.39 3bkt h HIS 110 CO 0.01 0.83 0.01 0.35 0.86 0.00 0.00 177.93 179.99 3bkt h PHE 111 N 0.95 0.22 -0.86 2.45 -0.00 -1.04 -1.52 116.94 117.15 3bkt h PHE 111 Ca 0.21 -0.03 -0.03 0.00 -0.00 0.00 0.00 57.97 58.12 3bkt h PHE 111 Cb 0.30 -0.06 -0.04 0.00 -0.00 0.00 0.00 35.95 36.15 3bkt h PHE 111 CO 0.02 0.41 0.43 0.00 -0.00 0.00 0.00 178.31 179.18 3bkt h ALA 112 N 0.78 1.11 -0.67 2.41 0.00 -0.84 -2.10 119.26 119.95 3bkt h ALA 112 Ca 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 3bkt h ALA 112 Cb 0.32 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 3bkt h ALA 112 CO 0.00 0.65 0.35 0.22 0.00 0.00 0.00 179.25 180.48 3bkt h ASP 113 N 1.22 0.83 -0.23 0.00 3.58 -0.84 -0.65 116.42 120.33 3bkt h ASP 113 Ca 0.30 -0.07 -0.03 0.00 0.42 0.00 0.00 57.03 57.65 3bkt h ASP 113 Cb 0.09 -0.21 -0.02 0.00 1.72 0.00 0.00 39.33 40.91 3bkt h ASP 113 CO -0.04 0.68 0.06 0.44 -2.88 0.00 0.00 179.24 177.50 3bkt h ASP 114 N 0.93 0.41 0.08 2.28 3.32 -0.61 0.11 116.42 122.94 3bkt h ASP 114 Ca 0.24 -0.05 -0.00 0.00 0.02 0.00 0.00 57.03 57.23 3bkt h ASP 114 Cb 0.05 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 39.49 3bkt h ASP 114 CO -0.04 0.43 -0.04 0.58 -1.72 0.00 0.00 179.24 178.46 3bkt h VAL 115 N 0.45 1.20 0.00 -1.35 2.07 -0.91 -3.33 116.25 114.38 3bkt h VAL 115 Ca 0.11 -1.33 -0.06 0.00 0.82 0.00 0.00 66.70 66.23 3bkt h VAL 115 Cb 0.20 2.01 -0.01 0.00 -1.52 0.00 0.00 31.29 31.97 3bkt h VAL 115 CO -0.00 0.31 -0.29 0.40 0.02 0.00 0.00 177.57 178.01 3bkt h ILE 116 N -0.75 1.14 0.00 4.57 2.04 -0.99 -2.17 117.51 121.35 3bkt h ILE 116 Ca -0.01 -1.03 0.00 0.00 1.00 0.00 0.00 64.86 64.82 3bkt h ILE 116 Cb 0.59 1.57 0.00 0.00 -0.74 0.00 0.00 36.82 38.23 3bkt h ILE 116 CO 0.02 0.29 0.00 0.00 0.00 0.00 0.00 178.15 178.46 3bkt n ALA 117 N -2.45 1.94 -1.82 1.87 0.00 0.01 -4.74 120.51 115.32 3bkt n ALA 117 Ca -0.02 0.02 -0.41 0.00 0.00 0.00 0.00 53.44 53.03 3bkt n ALA 117 Cb 0.35 -1.41 -0.02 0.00 0.00 0.00 0.00 19.45 18.37 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 -3.19 4.19 0.09 0.00 1.11 -0.82 -4.91 119.66 116.13 3bkt s GLN 118 Ca 0.07 2.45 -0.31 0.00 0.01 0.00 0.00 55.36 57.59 3bkt s GLN 118 Cb 0.11 -3.07 -0.10 0.00 -1.01 0.00 0.00 33.01 28.95 3bkt s GLN 118 CO 0.47 -0.55 1.88 0.50 0.01 0.00 0.00 175.29 177.61 3bkt s ARG 119 N -0.34 4.14 0.00 2.91 3.52 -1.26 -2.18 118.95 125.74 3bkt s ARG 119 Ca 0.62 2.60 0.00 0.00 -0.13 0.00 0.00 55.73 58.82 3bkt s ARG 119 Cb -0.45 -3.82 0.00 0.00 -1.56 0.00 0.00 34.95 29.12 3bkt s ARG 119 CO 0.45 -0.89 0.00 0.41 -0.81 0.00 0.00 175.30 174.46 3bkt n GLY 120 N 4.36 1.32 3.69 8.12 0.00 -1.26 -4.84 105.19 116.58 3bkt n GLY 120 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.24 4.25 0.21 1.61 1.01 -0.93 -4.59 120.40 119.72 3bkt s VAL 121 Ca 0.00 1.57 0.10 0.00 0.00 0.00 0.00 61.98 63.65 3bkt s VAL 121 Cb 0.00 -4.01 -0.04 0.00 0.00 0.00 0.00 36.38 32.33 3bkt s VAL 121 CO 0.00 -0.01 -0.16 -0.13 0.00 0.00 0.00 175.10 174.81 3bkt s ARG 122 N 2.27 1.82 -1.36 2.72 0.52 0.03 -4.72 118.95 120.24 3bkt s ARG 122 Ca 0.56 -1.45 -0.05 0.00 -0.52 0.00 0.00 55.73 54.26 3bkt s ARG 122 Cb -0.25 -1.98 0.03 0.00 0.52 0.00 0.00 34.95 33.27 3bkt s ARG 122 CO 0.22 0.40 0.40 0.72 0.02 0.00 0.00 175.30 177.06 3bkt n HIS 123 N -0.05 -1.73 -2.08 -0.53 8.25 -1.26 -0.96 115.22 116.86 3bkt n HIS 123 Ca -0.10 0.37 -0.41 0.00 -0.26 0.00 0.00 57.72 57.31 3bkt n HIS 123 Cb 0.57 -3.49 -0.03 0.00 1.12 0.00 0.00 29.99 28.16 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 -2.54 2.37 -0.11 -1.41 0.00 -1.26 -4.25 107.32 100.13 3bkt s GLY 124 Ca 0.26 1.26 -0.08 0.00 0.00 0.00 0.00 44.72 46.16 3bkt s GLY 124 CO 0.33 2.21 0.27 -1.58 0.00 0.00 0.00 173.10 174.32 3bkt s HIS 125 N 0.02 -0.32 -0.12 1.90 2.46 -0.38 -5.00 115.29 113.84 3bkt s HIS 125 Ca 0.58 0.77 0.01 0.00 0.47 0.00 0.00 55.06 56.89 3bkt s HIS 125 Cb -0.40 0.10 0.02 0.00 -0.13 0.00 0.00 32.58 32.16 3bkt s HIS 125 CO 0.42 -0.17 -0.14 -1.17 -2.47 0.00 0.00 174.74 171.20 3bkt s LEU 126 N 0.48 1.67 -0.36 8.88 2.96 -1.26 -0.89 118.68 130.16 3bkt s LEU 126 Ca -0.03 -0.43 -0.09 0.00 -0.22 0.00 0.00 54.13 53.36 3bkt s LEU 126 Cb -0.04 -1.09 0.04 0.00 0.50 0.00 0.00 46.19 45.60 3bkt s LEU 126 CO -0.03 -0.01 0.16 -1.58 -1.32 0.00 0.00 176.35 173.58 3bkt s GLN 127 N 1.16 2.70 0.05 1.98 0.74 0.06 -4.97 119.66 121.39 3bkt s GLN 127 Ca -0.03 -1.16 -0.27 0.00 0.05 0.00 0.00 55.36 53.95 3bkt s GLN 127 Cb -0.14 -3.61 -0.05 0.00 1.10 0.00 0.00 33.01 30.31 3bkt s GLN 127 CO -0.04 -0.71 0.83 0.00 -0.55 0.00 0.00 175.29 174.82 3bkt n LEU 129 N 2.93 2.28 -4.74 0.00 4.77 0.10 -4.98 117.00 117.35 3bkt n LEU 129 Ca -0.01 -5.08 -0.35 0.00 -0.03 0.00 0.00 56.01 50.55 3bkt n LEU 129 Cb 0.50 -0.31 0.06 0.00 -2.33 0.00 0.00 43.42 41.34 3bkt n LEU 129 CO 0.48 1.92 0.80 -2.16 -1.33 0.00 0.00 177.39 177.10 3bkt s PRO 130 N -1.51 2.59 0.12 3.23 0.04 -1.26 -1.20 135.00 137.01 3bkt s PRO 130 Ca 0.33 1.70 -0.35 0.00 0.04 0.00 0.00 61.00 62.71 3bkt s PRO 130 Cb 0.06 -1.89 -0.15 0.00 0.04 0.00 0.00 34.50 32.56 3bkt s PRO 130 CO -0.12 -1.48 1.47 1.17 0.04 0.00 0.00 177.00 178.08 3bkt n LYS 131 N -2.24 1.67 0.00 4.56 4.81 0.14 -4.87 118.16 122.22 3bkt n LYS 131 Ca 0.13 0.60 0.14 0.00 -0.87 0.00 0.00 58.31 58.31 3bkt n LYS 131 Cb 0.50 -2.31 0.44 0.00 0.02 0.00 0.00 35.03 33.68 3bkt n LYS 131 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96