#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bku n GLY 52 N 0.00 -1.23 3.22 1.08 0.00 0.81 -2.83 105.19 106.23 3bku n GLY 52 Ca 0.00 -0.88 -0.21 0.00 0.00 0.00 0.00 46.02 44.93 3bku n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3bku s PHE 53 N -3.00 1.47 0.10 1.61 0.08 -0.96 -0.80 117.98 116.47 3bku s PHE 53 Ca 0.00 -0.43 -0.11 0.00 0.12 0.00 0.00 56.93 56.50 3bku s PHE 53 Cb 0.00 -0.82 0.01 0.00 -0.57 0.00 0.00 43.02 41.64 3bku s PHE 53 CO 0.00 0.12 0.27 0.00 -0.10 0.00 0.00 175.22 175.50 3bku s ALA 54 N -1.19 -0.48 -0.20 5.36 0.00 0.05 0.16 121.76 125.45 3bku s ALA 54 Ca 0.02 -0.41 0.01 0.00 0.00 0.00 0.00 51.96 51.57 3bku s ALA 54 Cb -0.10 0.56 0.05 0.00 0.00 0.00 0.00 23.12 23.63 3bku s ALA 54 CO 0.03 -0.56 -0.08 0.08 0.00 0.00 0.00 175.76 175.24 3bku s VAL 55 N -3.83 1.50 -0.33 0.00 1.01 -0.69 0.08 120.40 118.14 3bku s VAL 55 Ca 0.04 -1.01 -0.08 0.00 0.00 0.00 0.00 61.98 60.93 3bku s VAL 55 Cb 0.04 -1.66 0.02 0.00 0.00 0.00 0.00 36.38 34.77 3bku s VAL 55 CO -0.11 0.07 0.14 -0.22 0.00 0.00 0.00 175.10 174.97 3bku s LEU 56 N 1.44 4.28 0.22 3.92 2.96 0.38 -1.29 118.68 130.59 3bku s LEU 56 Ca -0.02 -0.89 0.10 0.00 -0.22 0.00 0.00 54.13 53.10 3bku s LEU 56 Cb -0.17 -1.94 -0.04 0.00 0.50 0.00 0.00 46.19 44.54 3bku s LEU 56 CO -0.07 -0.29 -0.10 -0.94 -1.32 0.00 0.00 176.35 173.63 3bku s SER 57 N 1.51 4.14 -0.25 3.68 1.04 -0.18 -0.58 113.70 123.06 3bku s SER 57 Ca 0.02 -0.70 -0.35 0.00 0.48 0.00 0.00 55.95 55.39 3bku s SER 57 Cb -0.18 -0.64 0.16 0.00 0.10 0.00 0.00 66.02 65.45 3bku s SER 57 CO 0.04 0.07 1.30 -0.72 0.98 0.00 0.00 173.24 174.91 3bku s TYR 58 N -2.01 -0.07 0.07 5.02 -0.85 -0.82 -1.02 117.35 117.66 3bku s TYR 58 Ca 0.27 0.07 0.09 0.00 -0.52 0.00 0.00 57.07 56.98 3bku s TYR 58 Cb -0.07 0.50 -0.03 0.00 0.38 0.00 0.00 41.96 42.74 3bku s TYR 58 CO 0.16 -0.10 -0.23 0.08 -1.52 0.00 0.00 175.55 173.94 3bku s VAL 59 N -1.96 2.45 -0.07 -3.49 1.01 -0.24 -1.26 120.40 116.84 3bku s VAL 59 Ca 0.10 -1.41 -0.31 0.00 0.00 0.00 0.00 61.98 60.36 3bku s VAL 59 Cb -0.01 -2.02 0.08 0.00 0.00 0.00 0.00 36.38 34.43 3bku s VAL 59 CO -0.04 0.27 0.76 -0.72 0.00 0.00 0.00 175.10 175.37 3bku s TYR 60 N -0.93 -0.59 -0.29 5.22 1.13 -1.23 -0.83 117.35 119.84 3bku s TYR 60 Ca 0.14 1.00 -0.28 0.00 -1.41 0.00 0.00 57.07 56.52 3bku s TYR 60 Cb -0.10 0.42 -0.05 0.00 -1.10 0.00 0.00 41.96 41.13 3bku s TYR 60 CO 0.05 -0.55 2.19 -1.21 -2.51 0.00 0.00 175.55 173.52 3bku s GLU 61 N -1.20 2.96 0.21 -3.49 2.02 -1.26 -1.60 118.70 116.34 3bku s GLU 61 Ca -0.09 1.82 -0.11 0.00 0.02 0.00 0.00 54.97 56.61 3bku s GLU 61 Cb -0.00 -4.39 0.29 0.00 0.10 0.00 0.00 34.13 30.13 3bku s GLU 61 CO 0.08 -2.30 1.66 1.12 0.02 0.00 0.00 175.26 175.84 3bku h HIS 62 N 15.59 -0.05 -0.72 1.61 -0.00 0.08 -3.22 115.15 128.43 3bku h HIS 62 Ca -0.37 0.05 -0.54 0.00 -0.00 0.00 0.00 60.37 59.51 3bku h HIS 62 Cb 1.23 0.12 -0.06 0.00 -0.00 0.00 0.00 27.41 28.70 3bku h HIS 62 CO 0.95 -0.17 1.71 -1.83 -0.00 0.00 0.00 177.93 178.59 3bku s GLU 63 N -6.15 3.37 -0.43 5.12 -1.05 -1.25 -4.60 118.70 113.71 3bku s GLU 63 Ca -0.14 -1.60 0.02 0.00 -0.15 0.00 0.00 54.97 53.10 3bku s GLU 63 Cb 0.19 -5.41 0.23 0.00 -0.44 0.00 0.00 34.13 28.70 3bku s GLU 63 CO 0.74 -2.93 0.96 1.63 0.95 0.00 0.00 175.26 176.61 3bku n LYS 64 N 8.39 0.42 -0.20 -4.83 4.76 -1.22 -5.05 118.16 120.43 3bku n LYS 64 Ca 0.46 -1.39 -0.05 0.00 -2.87 0.00 0.00 58.31 54.46 3bku n LYS 64 Cb 0.46 -0.85 -0.05 0.00 -1.84 0.00 0.00 35.03 32.76 3bku n LYS 64 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 3bku n ARG 65 N 2.21 -0.21 -0.18 1.97 5.12 -1.26 -0.56 116.66 123.75 3bku n ARG 65 Ca 0.11 1.06 -0.06 0.00 -1.93 0.00 0.00 57.85 57.02 3bku n ARG 65 Cb 0.63 -1.57 -0.01 0.00 -1.16 0.00 0.00 32.46 30.35 3bku n ARG 65 CO 0.00 0.00 0.00 0.38 -1.93 0.00 0.00 177.63 176.08 3bku h ASP 66 N 0.00 -1.20 -0.44 0.55 3.04 -1.98 0.29 116.42 116.68 3bku h ASP 66 Ca 0.08 0.22 0.06 0.00 -3.24 0.00 0.00 57.03 54.15 3bku h ASP 66 Cb 0.20 0.58 -0.05 0.00 -1.04 0.00 0.00 39.33 39.01 3bku h ASP 66 CO -0.46 -0.32 0.12 0.25 -2.04 0.00 0.00 179.24 176.80 3bku h LEU 67 N -0.20 0.08 0.02 0.15 6.46 -1.22 -2.79 115.31 117.80 3bku h LEU 67 Ca 0.20 0.06 -0.00 0.00 -0.12 0.00 0.00 57.88 58.03 3bku h LEU 67 Cb 0.55 0.07 0.00 0.00 -0.73 0.00 0.00 40.66 40.55 3bku h LEU 67 CO -0.64 0.08 -0.01 0.00 -0.62 0.00 0.00 178.44 177.25 3bku h ALA 68 N 1.31 -0.02 -1.23 1.25 0.00 -0.03 -3.05 119.26 117.49 3bku h ALA 68 Ca 0.21 -0.21 0.35 0.00 0.00 0.00 0.00 54.91 55.26 3bku h ALA 68 Cb 0.24 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.97 3bku h ALA 68 CO -0.25 -0.30 0.86 0.77 0.00 0.00 0.00 179.25 180.34 3bku h SER 69 N -0.45 0.10 0.16 0.00 0.02 -0.29 0.16 113.55 113.25 3bku h SER 69 Ca -0.00 0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 60.96 3bku h SER 69 Cb 0.44 0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.99 3bku h SER 69 CO 0.00 0.00 -0.08 0.03 -1.14 0.00 0.00 176.83 175.65 3bku h ARG 70 N 0.08 -0.21 -0.92 3.45 3.08 -1.49 -3.08 114.38 115.29 3bku h ARG 70 Ca 0.62 0.01 0.27 0.00 0.07 0.00 0.00 59.98 60.95 3bku h ARG 70 Cb 2.26 0.05 -0.15 0.00 0.08 0.00 0.00 29.97 32.21 3bku h ARG 70 CO -0.09 -0.14 0.31 -0.84 -1.07 0.00 0.00 179.97 178.14 3bku h ILE 71 N -0.75 0.27 0.67 2.04 3.07 -1.13 0.11 117.51 121.78 3bku h ILE 71 Ca -0.02 -0.07 -0.03 0.00 1.55 0.00 0.00 64.86 66.29 3bku h ILE 71 Cb 0.16 0.04 0.01 0.00 -0.27 0.00 0.00 36.82 36.76 3bku h ILE 71 CO 0.04 0.04 -0.34 1.62 -1.05 0.00 0.00 178.15 178.46 3bku h VAL 72 N 0.20 0.00 0.00 0.16 3.04 -0.85 0.67 116.25 119.48 3bku h VAL 72 Ca 0.62 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 66.31 3bku h VAL 72 Cb 1.32 0.00 0.00 0.00 -2.01 0.00 0.00 31.29 30.60 3bku h VAL 72 CO -0.68 0.00 0.00 -1.28 -1.01 0.00 0.00 177.57 174.60 3bku h SER 73 N -0.92 0.00 0.80 3.17 0.87 -1.31 1.80 113.55 117.97 3bku h SER 73 Ca -0.09 0.00 -0.24 0.00 -1.23 0.00 0.00 61.79 60.22 3bku h SER 73 Cb 0.71 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.65 3bku h SER 73 CO 0.14 0.00 -1.16 0.74 -0.53 0.00 0.00 176.83 176.02 3bku h THR 74 N 0.00 1.56 0.02 2.23 2.02 -0.19 -1.97 112.91 116.58 3bku h THR 74 Ca 0.00 -3.21 -0.15 0.00 0.77 0.00 0.00 66.41 63.81 3bku h THR 74 Cb 0.04 2.86 0.01 0.00 -1.74 0.00 0.00 68.15 69.33 3bku h THR 74 CO 0.00 0.91 -0.60 1.56 0.37 0.00 0.00 175.52 177.76 3bku h GLN 75 N 0.03 0.37 0.00 6.66 4.20 0.70 -3.23 115.11 123.84 3bku h GLN 75 Ca -0.09 -0.43 0.00 0.00 0.06 0.00 0.00 58.65 58.20 3bku h GLN 75 Cb 1.87 0.13 0.00 0.00 0.30 0.00 0.00 27.48 29.78 3bku h GLN 75 CO 0.16 1.11 0.00 0.72 -0.67 0.00 0.00 178.83 180.15 3bku n HIS 76 N -4.23 0.31 -0.04 2.96 -0.00 0.53 -2.58 115.22 112.16 3bku n HIS 76 Ca -0.11 0.14 -0.17 0.00 -0.00 0.00 0.00 57.72 57.58 3bku n HIS 76 Cb 0.68 -0.72 -0.06 0.00 -0.00 0.00 0.00 29.99 29.89 3bku n HIS 76 CO 0.00 0.00 0.00 1.12 -0.00 0.00 0.00 176.34 177.46 3bku h HIS 77 N 0.00 1.06 -2.16 4.41 2.07 -1.37 -3.35 115.15 115.81 3bku h HIS 77 Ca 0.00 -0.44 -0.57 0.00 -2.85 0.00 0.00 60.37 56.51 3bku h HIS 77 Cb 0.17 -0.17 -0.41 0.00 2.57 0.00 0.00 27.41 29.56 3bku h HIS 77 CO 0.00 1.27 -0.80 0.72 -3.07 0.00 0.00 177.93 176.05 3bku n HIS 78 N -3.99 2.50 -0.20 6.12 8.25 -1.07 -4.91 115.22 121.92 3bku n HIS 78 Ca -0.07 -3.95 -0.06 0.00 -0.26 0.00 0.00 57.72 53.39 3bku n HIS 78 Cb 0.70 -0.48 0.04 0.00 1.12 0.00 0.00 29.99 31.37 3bku n HIS 78 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 3bku h HIS 79 N 3.56 0.72 0.00 4.41 -0.00 -1.70 -2.78 115.15 119.36 3bku h HIS 79 Ca 0.14 0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.53 3bku h HIS 79 Cb 0.70 -0.24 0.00 0.00 -0.00 0.00 0.00 27.41 27.87 3bku h HIS 79 CO 0.65 0.44 0.01 -0.25 -0.00 0.00 0.00 177.93 178.79 3bku n ASP 80 N -4.70 0.00 -0.09 2.45 8.00 -1.26 -0.45 116.55 120.51 3bku n ASP 80 Ca 0.04 0.03 -0.15 0.00 0.71 0.00 0.00 54.79 55.42 3bku n ASP 80 Cb 0.03 -0.03 -0.14 0.00 -0.02 0.00 0.00 41.12 40.97 3bku n ASP 80 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 3bku n LEU 81 N -0.89 1.82 -4.71 0.64 4.32 -1.05 -4.85 117.00 112.28 3bku n LEU 81 Ca 0.00 0.03 -0.42 0.00 -0.02 0.00 0.00 56.01 55.60 3bku n LEU 81 Cb 0.01 -0.41 -0.03 0.00 -1.62 0.00 0.00 43.42 41.37 3bku n LEU 81 CO 0.00 0.73 1.08 -0.55 -1.22 0.00 0.00 177.39 177.44 3bku s SER 82 N -6.26 6.82 -0.23 -1.43 0.15 0.41 -0.33 113.70 112.83 3bku s SER 82 Ca -0.22 2.30 -0.16 0.00 0.70 0.00 0.00 55.95 58.57 3bku s SER 82 Cb 0.08 -2.58 -0.11 0.00 -1.71 0.00 0.00 66.02 61.69 3bku s SER 82 CO 0.72 -0.67 -0.22 0.52 1.20 0.00 0.00 173.24 174.78 3bku n VAL 83 N 4.08 1.51 -3.56 4.45 0.31 0.14 -4.90 118.33 120.37 3bku n VAL 83 Ca 0.12 -0.14 -0.10 0.00 -0.01 0.00 0.00 64.34 64.21 3bku n VAL 83 Cb 0.42 -2.07 -0.04 0.00 -0.91 0.00 0.00 33.84 31.24 3bku n VAL 83 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3bku s ALA 84 N -2.59 -1.91 0.02 3.52 0.00 -1.21 -5.02 121.76 114.57 3bku s ALA 84 Ca -0.32 1.45 0.05 0.00 0.00 0.00 0.00 51.96 53.14 3bku s ALA 84 Cb 0.09 -0.41 -0.02 0.00 0.00 0.00 0.00 23.12 22.78 3bku s ALA 84 CO 0.47 -0.41 -0.14 0.99 0.00 0.00 0.00 175.76 176.67 3bku s THR 85 N -1.64 1.11 -0.05 0.00 2.01 -1.26 -0.64 115.64 115.18 3bku s THR 85 Ca 0.00 -0.85 0.06 0.00 0.31 0.00 0.00 61.69 61.21 3bku s THR 85 Cb -0.01 -0.97 -0.02 0.00 0.01 0.00 0.00 72.50 71.51 3bku s THR 85 CO -0.01 0.12 -0.22 -0.22 -0.69 0.00 0.00 174.62 173.60 3bku s LEU 86 N -0.84 2.28 -0.05 4.42 2.96 0.12 -4.95 118.68 122.62 3bku s LEU 86 Ca 0.03 -0.40 0.06 0.00 -0.22 0.00 0.00 54.13 53.60 3bku s LEU 86 Cb -0.07 -1.42 -0.01 0.00 0.50 0.00 0.00 46.19 45.19 3bku s LEU 86 CO 0.01 0.29 -0.24 -1.00 -1.32 0.00 0.00 176.35 174.08 3bku s HIS 87 N -0.42 2.34 -0.06 5.38 3.76 -1.26 -0.31 115.29 124.72 3bku s HIS 87 Ca 0.04 -0.67 -0.03 0.00 -0.15 0.00 0.00 55.06 54.26 3bku s HIS 87 Cb -0.12 -1.53 0.04 0.00 1.11 0.00 0.00 32.58 32.08 3bku s HIS 87 CO 0.01 -0.19 0.13 0.08 -0.85 0.00 0.00 174.74 173.92 3bku s VAL 88 N -0.19 -0.14 -0.18 -0.90 1.01 -0.65 -4.99 120.40 114.37 3bku s VAL 88 Ca -0.02 0.28 -0.29 0.00 0.00 0.00 0.00 61.98 61.95 3bku s VAL 88 Cb -0.13 -0.23 -0.02 0.00 0.00 0.00 0.00 36.38 36.00 3bku s VAL 88 CO 0.03 0.12 1.42 -1.00 0.00 0.00 0.00 175.10 175.67 3bku s HIS 89 N 1.70 2.48 -0.62 5.22 3.76 -1.26 0.48 115.29 127.05 3bku s HIS 89 Ca -0.03 0.72 0.22 0.00 -0.15 0.00 0.00 55.06 55.82 3bku s HIS 89 Cb -0.12 -3.77 -0.13 0.00 1.11 0.00 0.00 32.58 29.68 3bku s HIS 89 CO -0.05 -2.39 0.87 0.44 -0.85 0.00 0.00 174.74 172.75 3bku n ILE 90 N 5.78 0.07 -1.19 0.60 -5.35 -0.76 -4.90 119.36 113.60 3bku n ILE 90 Ca 0.16 -0.21 0.00 0.00 -0.27 0.00 0.00 62.75 62.43 3bku n ILE 90 Cb 0.45 0.44 0.00 0.00 -1.74 0.00 0.00 39.64 38.78 3bku n ILE 90 CO 0.00 0.00 0.00 -0.46 -1.76 0.00 0.00 176.55 174.33 3bku n ASN 91 N -1.86 0.00 0.12 7.28 0.23 -1.00 -4.97 115.26 115.06 3bku n ASN 91 Ca 0.01 0.00 -0.01 0.00 -0.53 0.00 0.00 54.58 54.05 3bku n ASN 91 Cb 0.43 0.00 0.25 0.00 -2.08 0.00 0.00 39.78 38.37 3bku n ASN 91 CO 0.00 0.00 0.00 0.45 -0.93 0.00 0.00 177.26 176.78 3bku h HIS 92 N 0.00 0.18 0.00 -2.53 3.86 -2.03 -3.40 115.15 111.24 3bku h HIS 92 Ca 0.00 -0.05 -0.17 0.00 -1.16 0.00 0.00 60.37 58.99 3bku h HIS 92 Cb 0.00 -0.04 -0.03 0.00 1.06 0.00 0.00 27.41 28.40 3bku h HIS 92 CO 0.00 0.56 -1.58 -0.25 0.86 0.00 0.00 177.93 177.52 3bku n ASP 93 N -4.01 1.15 -4.76 2.45 8.00 -1.26 -4.90 116.55 113.22 3bku n ASP 93 Ca -0.02 0.10 -0.40 0.00 0.71 0.00 0.00 54.79 55.19 3bku n ASP 93 Cb 0.48 -0.28 -0.05 0.00 -0.02 0.00 0.00 41.12 41.25 3bku n ASP 93 CO 0.00 0.00 0.00 -1.81 -0.39 0.00 0.00 177.20 175.00 3bku s ASP 94 N -5.77 7.42 -0.09 -2.24 1.01 -1.26 0.79 116.67 116.53 3bku s ASP 94 Ca -0.14 2.07 -0.01 0.00 0.71 0.00 0.00 52.55 55.17 3bku s ASP 94 Cb 0.05 -2.61 0.03 0.00 1.01 0.00 0.00 42.92 41.40 3bku s ASP 94 CO 0.19 -0.01 -0.03 0.00 0.21 0.00 0.00 175.17 175.53 3bku s LEU 96 N 1.81 3.87 -0.03 0.00 2.96 0.18 -3.48 118.68 123.99 3bku s LEU 96 Ca 0.04 2.45 -0.01 0.00 -0.22 0.00 0.00 54.13 56.39 3bku s LEU 96 Cb -0.12 -4.36 0.03 0.00 0.50 0.00 0.00 46.19 42.24 3bku s LEU 96 CO -0.06 -1.28 0.04 -0.70 -1.32 0.00 0.00 176.35 173.03 3bku s GLU 97 N -2.94 -0.05 -0.21 1.98 2.12 -0.39 -1.63 118.70 117.58 3bku s GLU 97 Ca 0.70 0.28 0.01 0.00 0.36 0.00 0.00 54.97 56.31 3bku s GLU 97 Cb -0.32 -0.37 0.05 0.00 0.26 0.00 0.00 34.13 33.74 3bku s GLU 97 CO 0.37 -0.24 -0.08 0.42 -0.54 0.00 0.00 175.26 175.19 3bku s ILE 98 N 1.59 1.55 -0.14 -3.70 1.01 0.58 -1.95 121.20 120.14 3bku s ILE 98 Ca -0.02 -1.04 -0.04 0.00 0.00 0.00 0.00 60.65 59.54 3bku s ILE 98 Cb -0.13 -1.70 -0.03 0.00 0.01 0.00 0.00 42.46 40.61 3bku s ILE 98 CO -0.03 0.07 -0.00 0.00 0.00 0.00 0.00 174.94 174.98 3bku s ALA 99 N 1.42 3.19 -0.20 9.38 0.00 0.25 0.10 121.76 135.90 3bku s ALA 99 Ca -0.03 -0.80 -0.08 0.00 0.00 0.00 0.00 51.96 51.05 3bku s ALA 99 Cb -0.17 -1.62 -0.04 0.00 0.00 0.00 0.00 23.12 21.29 3bku s ALA 99 CO -0.07 0.33 0.09 0.08 0.00 0.00 0.00 175.76 176.19 3bku s VAL 100 N -0.06 4.98 0.24 0.00 1.01 0.19 -0.47 120.40 126.30 3bku s VAL 100 Ca 0.03 0.04 0.12 0.00 0.00 0.00 0.00 61.98 62.17 3bku s VAL 100 Cb -0.13 -3.27 -0.05 0.00 0.00 0.00 0.00 36.38 32.93 3bku s VAL 100 CO 0.02 0.43 -0.22 -0.76 0.00 0.00 0.00 175.10 174.57 3bku s LEU 101 N 0.56 2.53 -0.09 3.92 1.43 0.11 -0.69 118.68 126.45 3bku s LEU 101 Ca 0.05 -0.96 -0.05 0.00 -1.03 0.00 0.00 54.13 52.13 3bku s LEU 101 Cb -0.12 -1.13 0.04 0.00 0.03 0.00 0.00 46.19 45.01 3bku s LEU 101 CO 0.01 0.07 0.22 -0.75 0.23 0.00 0.00 176.35 176.13 3bku s LYS 102 N -3.17 0.19 0.00 1.70 2.20 0.56 -0.77 119.74 120.45 3bku s LYS 102 Ca 0.26 0.46 0.00 0.00 -0.36 0.00 0.00 55.97 56.33 3bku s LYS 102 Cb -0.06 -0.09 0.00 0.00 -1.51 0.00 0.00 37.83 36.17 3bku s LYS 102 CO 0.13 -0.14 0.00 0.41 -0.36 0.00 0.00 175.35 175.39 3bku n GLY 103 N 3.99 0.26 3.61 5.54 0.00 0.02 -4.44 105.19 114.16 3bku n GLY 103 Ca -0.23 -1.35 -0.43 0.00 0.00 0.00 0.00 46.02 44.01 3bku n GLY 103 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3bku s ASP 104 N -4.00 6.32 0.44 1.61 -1.08 -1.26 -0.14 116.67 118.56 3bku s ASP 104 Ca 0.00 1.05 0.07 0.00 -0.52 0.00 0.00 52.55 53.15 3bku s ASP 104 Cb 0.00 -2.54 0.38 0.00 -1.46 0.00 0.00 42.92 39.31 3bku s ASP 104 CO 0.00 -1.41 1.09 0.24 0.52 0.00 0.00 175.17 175.61 3bku h MET 105 N 10.85 0.00 0.05 4.34 2.86 -1.89 0.23 114.93 131.36 3bku h MET 105 Ca -0.29 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.35 3bku h MET 105 Cb 1.12 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.78 3bku h MET 105 CO 1.06 0.00 -0.03 0.78 1.06 0.00 0.00 176.91 179.78 3bku h GLY 106 N 0.00 -0.08 1.83 8.32 0.00 -2.00 -2.24 103.07 108.90 3bku h GLY 106 Ca 0.00 0.03 0.00 0.00 0.00 0.00 0.00 47.33 47.36 3bku h GLY 106 CO 0.00 -0.03 0.08 -0.55 0.00 0.00 0.00 176.54 176.05 3bku h ASP 107 N -0.55 0.00 0.50 0.19 5.19 -1.10 -1.76 116.42 118.89 3bku h ASP 107 Ca -0.01 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.38 3bku h ASP 107 Cb 0.06 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.57 3bku h ASP 107 CO 0.01 0.00 -0.24 0.58 -3.12 0.00 0.00 179.24 176.47 3bku h VAL 108 N 0.00 0.04 -0.03 -1.35 2.07 -0.77 -2.18 116.25 114.03 3bku h VAL 108 Ca 0.00 -0.52 0.01 0.00 0.82 0.00 0.00 66.70 67.01 3bku h VAL 108 Cb 0.17 0.06 -0.00 0.00 -1.52 0.00 0.00 31.29 30.00 3bku h VAL 108 CO 0.00 0.01 0.03 1.56 0.02 0.00 0.00 177.57 179.19 3bku h GLN 109 N -1.17 0.00 -0.05 1.57 7.50 -0.76 0.12 115.11 122.33 3bku h GLN 109 Ca -0.07 0.00 -0.03 0.00 0.50 0.00 0.00 58.65 59.06 3bku h GLN 109 Cb 0.53 0.00 -0.00 0.00 0.05 0.00 0.00 27.48 28.06 3bku h GLN 109 CO 0.11 0.00 -0.07 0.45 -1.50 0.00 0.00 178.83 177.82 3bku h HIS 110 N 0.00 0.16 -0.06 2.96 -0.00 -1.32 0.58 115.15 117.47 3bku h HIS 110 Ca 0.02 -0.05 -0.08 0.00 -0.00 0.00 0.00 60.37 60.26 3bku h HIS 110 Cb 0.09 -0.03 -0.01 0.00 -0.00 0.00 0.00 27.41 27.45 3bku h HIS 110 CO 0.00 0.62 -0.31 0.74 -0.00 0.00 0.00 177.93 178.98 3bku h PHE 111 N -0.35 0.12 0.00 2.45 0.05 -0.84 -1.66 116.94 116.71 3bku h PHE 111 Ca 0.01 -0.02 0.00 0.00 3.82 0.00 0.00 57.97 61.77 3bku h PHE 111 Cb 0.61 -0.03 0.00 0.00 2.00 0.00 0.00 35.95 38.53 3bku h PHE 111 CO 0.10 0.41 0.00 0.00 -0.18 0.00 0.00 178.31 178.65 3bku n ALA 112 N -2.48 -0.22 -0.34 2.45 0.00 0.37 -1.49 120.51 118.80 3bku n ALA 112 Ca -0.02 0.00 0.16 0.00 0.00 0.00 0.00 53.44 53.58 3bku n ALA 112 Cb 0.38 0.00 0.36 0.00 0.00 0.00 0.00 19.45 20.19 3bku n ALA 112 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.50 177.88 3bku h ASP 113 N 0.00 0.61 0.41 0.00 3.04 0.11 0.77 116.42 121.35 3bku h ASP 113 Ca 0.00 0.14 -0.01 0.00 -3.24 0.00 0.00 57.03 53.91 3bku h ASP 113 Cb 0.00 0.04 -0.01 0.00 -1.04 0.00 0.00 39.33 38.32 3bku h ASP 113 CO 0.00 0.10 -0.37 0.44 -2.04 0.00 0.00 179.24 177.37 3bku h ASP 114 N 0.56 -0.99 -0.54 4.15 5.19 -1.35 0.32 116.42 123.77 3bku h ASP 114 Ca 0.62 0.08 0.02 0.00 -0.62 0.00 0.00 57.03 57.13 3bku h ASP 114 Cb 1.15 0.32 -0.03 0.00 0.18 0.00 0.00 39.33 40.94 3bku h ASP 114 CO -0.48 -0.50 0.32 0.58 -3.12 0.00 0.00 179.24 176.05 3bku h VAL 115 N -0.76 1.06 0.04 -1.35 2.07 -0.20 -2.84 116.25 114.26 3bku h VAL 115 Ca -0.05 -0.22 0.02 0.00 0.82 0.00 0.00 66.70 67.27 3bku h VAL 115 Cb 0.65 0.36 -0.05 0.00 -1.52 0.00 0.00 31.29 30.73 3bku h VAL 115 CO -0.02 0.12 -0.47 0.40 0.02 0.00 0.00 177.57 177.62 3bku h ILE 116 N 0.65 0.09 -0.65 4.57 2.04 0.78 -1.41 117.51 123.57 3bku h ILE 116 Ca 0.21 0.00 -0.58 0.00 1.00 0.00 0.00 64.86 65.49 3bku h ILE 116 Cb 0.02 0.09 -0.09 0.00 -0.74 0.00 0.00 36.82 36.10 3bku h ILE 116 CO -0.09 0.00 1.90 0.00 0.00 0.00 0.00 178.15 179.95 3bku n ALA 117 N -2.91 6.87 -2.30 1.87 0.00 0.11 -4.71 120.51 119.44 3bku n ALA 117 Ca -0.07 -3.35 0.00 0.00 0.00 0.00 0.00 53.44 50.02 3bku n ALA 117 Cb 0.39 -2.72 0.00 0.00 0.00 0.00 0.00 19.45 17.12 3bku n ALA 117 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3bku n GLN 118 N 2.15 3.22 -4.35 0.00 1.13 -0.53 -4.88 117.38 114.12 3bku n GLN 118 Ca 0.61 0.00 -0.31 0.00 -1.94 0.00 0.00 57.00 55.36 3bku n GLN 118 Cb 0.42 0.00 -0.10 0.00 0.11 0.00 0.00 30.24 30.67 3bku n GLN 118 CO 0.00 0.00 0.00 -0.98 -1.44 0.00 0.00 177.06 174.64 3bku s ARG 119 N 2.33 2.41 0.00 -1.09 1.70 -1.26 -4.47 118.95 118.56 3bku s ARG 119 Ca 0.00 -0.84 0.00 0.00 -0.47 0.00 0.00 55.73 54.42 3bku s ARG 119 Cb 0.00 -2.44 0.00 0.00 -0.57 0.00 0.00 34.95 31.94 3bku s ARG 119 CO 0.00 0.56 0.00 0.41 -1.08 0.00 0.00 175.30 175.19 3bku n GLY 120 N 1.15 1.08 3.50 3.88 0.00 -1.26 -4.84 105.19 108.71 3bku n GLY 120 Ca -0.14 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.47 3bku n GLY 120 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3bku n VAL 121 N 0.00 -0.01 -4.00 1.61 0.31 -1.26 -4.77 118.33 110.20 3bku n VAL 121 Ca 0.00 -0.23 -0.25 0.00 -0.01 0.00 0.00 64.34 63.85 3bku n VAL 121 Cb 0.00 -1.18 -0.05 0.00 -0.91 0.00 0.00 33.84 31.70 3bku n VAL 121 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3bku s ARG 122 N 8.54 2.29 -1.15 5.55 1.70 -0.01 -4.67 118.95 131.20 3bku s ARG 122 Ca 1.24 -1.88 -0.06 0.00 -0.47 0.00 0.00 55.73 54.56 3bku s ARG 122 Cb -0.96 -2.05 0.05 0.00 -0.57 0.00 0.00 34.95 31.41 3bku s ARG 122 CO 0.44 -0.29 0.32 0.72 -1.08 0.00 0.00 175.30 175.40 3bku n HIS 123 N -1.45 -1.69 -2.03 5.89 8.25 -1.26 -1.07 115.22 121.86 3bku n HIS 123 Ca -0.02 0.30 -0.34 0.00 -0.26 0.00 0.00 57.72 57.40 3bku n HIS 123 Cb 0.64 -2.81 0.02 0.00 1.12 0.00 0.00 29.99 28.96 3bku n HIS 123 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 3bku s GLY 124 N -2.48 2.46 -0.28 -1.41 0.00 -1.26 -4.16 107.32 100.19 3bku s GLY 124 Ca 0.26 0.74 -0.23 0.00 0.00 0.00 0.00 44.72 45.48 3bku s GLY 124 CO 0.32 1.10 0.99 -1.58 0.00 0.00 0.00 173.10 173.92 3bku s HIS 125 N -1.97 -0.54 -0.07 1.90 5.04 -0.19 -4.95 115.29 114.51 3bku s HIS 125 Ca 0.71 1.26 0.03 0.00 -1.54 0.00 0.00 55.06 55.52 3bku s HIS 125 Cb -0.23 0.36 0.01 0.00 0.04 0.00 0.00 32.58 32.76 3bku s HIS 125 CO 0.33 -0.26 -0.16 -1.17 -2.34 0.00 0.00 174.74 171.15 3bku s LEU 126 N 0.45 1.79 -0.39 8.88 2.96 -1.26 -1.01 118.68 130.11 3bku s LEU 126 Ca 0.01 -0.37 0.03 0.00 -0.22 0.00 0.00 54.13 53.58 3bku s LEU 126 Cb -0.05 -0.99 0.11 0.00 0.50 0.00 0.00 46.19 45.76 3bku s LEU 126 CO -0.07 0.08 0.11 -1.58 -1.32 0.00 0.00 176.35 173.57 3bku s GLN 127 N 0.49 1.65 0.33 1.98 0.74 -0.41 -4.96 119.66 119.48 3bku s GLN 127 Ca -0.14 -2.04 -0.27 0.00 0.05 0.00 0.00 55.36 52.96 3bku s GLN 127 Cb -0.16 -3.27 -0.09 0.00 1.10 0.00 0.00 33.01 30.59 3bku s GLN 127 CO 0.05 -0.99 1.07 0.00 -0.55 0.00 0.00 175.29 174.87 3bku s LEU 129 N -1.94 4.34 0.75 0.00 1.43 0.43 -4.95 118.68 118.74 3bku s LEU 129 Ca 0.50 -2.17 -0.16 0.00 -1.03 0.00 0.00 54.13 51.27 3bku s LEU 129 Cb -0.28 -1.51 -0.03 0.00 0.03 0.00 0.00 46.19 44.40 3bku s LEU 129 CO 0.35 -0.37 0.52 -0.81 0.23 0.00 0.00 176.35 176.27 3bku n PRO 130 N 4.22 0.24 -0.12 1.29 -0.04 -1.26 -2.27 135.00 137.06 3bku n PRO 130 Ca 0.03 0.12 0.02 0.00 -0.04 0.00 0.00 63.50 63.64 3bku n PRO 130 Cb 0.41 -1.84 0.07 0.00 -0.04 0.00 0.00 33.50 32.10 3bku n PRO 130 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 3bku n LYS 131 N -0.86 1.53 -3.17 0.54 0.00 -1.13 -4.13 118.16 110.94 3bku n LYS 131 Ca 0.10 -0.58 -0.27 0.00 -0.00 0.00 0.00 58.31 57.56 3bku n LYS 131 Cb 0.50 -1.35 -0.06 0.00 -0.00 0.00 0.00 35.03 34.13 3bku n LYS 131 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.40 176.55 3bku n GLU 132 N 0.02 2.77 0.00 -1.58 0.00 -1.26 -5.04 120.64 115.54 3bku n GLU 132 Ca 0.05 -4.67 0.00 0.00 0.00 0.00 0.00 57.16 52.54 3bku n GLU 132 Cb 0.26 -2.19 0.00 0.00 0.00 0.00 0.00 31.44 29.51 3bku n GLU 132 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88