#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bku n THR 50 N 0.00 3.45 -4.27 2.61 -1.04 -1.26 -4.85 114.28 108.92 3bku n THR 50 Ca 0.00 -0.50 -0.23 0.00 -2.04 0.00 0.00 64.05 61.28 3bku n THR 50 Cb 0.00 -1.68 -0.07 0.00 -1.82 0.00 0.00 70.33 66.76 3bku n THR 50 CO 0.00 0.00 0.00 -1.58 -0.64 0.00 0.00 175.07 172.85 3bku s GLN 51 N -2.71 2.31 0.00 -2.82 2.00 -1.26 -1.32 119.66 115.87 3bku s GLN 51 Ca 0.68 -1.43 0.00 0.00 -2.00 0.00 0.00 55.36 52.61 3bku s GLN 51 Cb -0.43 -2.17 0.00 0.00 0.80 0.00 0.00 33.01 31.21 3bku s GLN 51 CO 0.52 0.34 0.00 0.41 -0.50 0.00 0.00 175.29 176.05 3bku n GLY 52 N -0.93 -1.14 3.69 2.59 0.00 -0.93 0.43 105.19 108.90 3bku n GLY 52 Ca -0.06 -1.14 -0.25 0.00 0.00 0.00 0.00 46.02 44.57 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 2.58 -0.11 1.61 0.08 -0.26 -1.28 117.98 117.59 3bku s PHE 53 Ca 0.00 -0.58 -0.30 0.00 0.12 0.00 0.00 56.93 56.17 3bku s PHE 53 Cb 0.00 -1.85 0.08 0.00 -0.57 0.00 0.00 43.02 40.68 3bku s PHE 53 CO 0.00 0.29 0.75 0.00 -0.10 0.00 0.00 175.22 176.16 3bku s ALA 54 N -2.61 -1.80 -0.36 5.36 0.00 -0.44 0.85 121.76 122.75 3bku s ALA 54 Ca 0.39 1.51 -0.06 0.00 0.00 0.00 0.00 51.96 53.79 3bku s ALA 54 Cb 0.05 -0.37 0.06 0.00 0.00 0.00 0.00 23.12 22.85 3bku s ALA 54 CO 0.21 -0.35 0.14 0.08 0.00 0.00 0.00 175.76 175.84 3bku s VAL 55 N -0.84 3.76 -0.45 0.00 1.01 0.27 -1.40 120.40 122.76 3bku s VAL 55 Ca -0.07 -1.30 -0.16 0.00 0.00 0.00 0.00 61.98 60.44 3bku s VAL 55 Cb -0.01 -3.22 0.04 0.00 0.00 0.00 0.00 36.38 33.19 3bku s VAL 55 CO 0.07 -0.30 0.42 -0.22 0.00 0.00 0.00 175.10 175.07 3bku s LEU 56 N 1.37 5.17 0.13 3.92 2.96 -0.09 -0.63 118.68 131.51 3bku s LEU 56 Ca 0.00 -0.96 0.08 0.00 -0.22 0.00 0.00 54.13 53.03 3bku s LEU 56 Cb -0.21 -2.28 -0.04 0.00 0.50 0.00 0.00 46.19 44.17 3bku s LEU 56 CO 0.02 -0.61 -0.13 -0.94 -1.32 0.00 0.00 176.35 173.36 3bku s SER 57 N 2.14 4.15 -0.12 3.68 1.04 0.38 0.10 113.70 125.06 3bku s SER 57 Ca 0.08 -0.51 -0.30 0.00 0.48 0.00 0.00 55.95 55.70 3bku s SER 57 Cb -0.20 -0.69 0.13 0.00 0.10 0.00 0.00 66.02 65.36 3bku s SER 57 CO 0.10 0.16 1.02 -0.72 0.98 0.00 0.00 173.24 174.78 3bku s TYR 58 N -1.32 -0.30 -0.06 5.02 -0.85 0.10 -0.70 117.35 119.25 3bku s TYR 58 Ca 0.21 0.38 0.03 0.00 -0.52 0.00 0.00 57.07 57.17 3bku s TYR 58 Cb -0.10 0.49 -0.02 0.00 0.38 0.00 0.00 41.96 42.70 3bku s TYR 58 CO 0.13 -0.36 -0.14 0.08 -1.52 0.00 0.00 175.55 173.73 3bku s VAL 59 N -1.95 3.05 0.02 -3.49 1.01 -0.52 0.10 120.40 118.63 3bku s VAL 59 Ca 0.03 -0.72 -0.28 0.00 0.00 0.00 0.00 61.98 61.01 3bku s VAL 59 Cb -0.01 -2.20 0.08 0.00 0.00 0.00 0.00 36.38 34.25 3bku s VAL 59 CO -0.03 0.59 0.72 -0.72 0.00 0.00 0.00 175.10 175.65 3bku s TYR 60 N -0.63 -0.54 -0.26 5.22 -0.85 -0.74 -1.09 117.35 118.47 3bku s TYR 60 Ca 0.09 0.64 -0.28 0.00 -0.52 0.00 0.00 57.07 57.00 3bku s TYR 60 Cb -0.11 0.49 0.01 0.00 0.38 0.00 0.00 41.96 42.73 3bku s TYR 60 CO 0.01 -0.66 1.00 -1.21 -1.52 0.00 0.00 175.55 173.17 3bku s GLU 61 N -2.43 4.17 -0.37 -3.49 2.02 -1.26 0.41 118.70 117.75 3bku s GLU 61 Ca -0.03 1.15 -0.26 0.00 0.02 0.00 0.00 54.97 55.85 3bku s GLU 61 Cb -0.01 -3.68 0.02 0.00 0.10 0.00 0.00 34.13 30.56 3bku s GLU 61 CO -0.02 -0.70 0.96 -3.38 0.02 0.00 0.00 175.26 172.14 3bku s HIS 62 N 3.26 3.07 0.34 1.61 -3.43 -1.05 -4.94 115.29 114.15 3bku s HIS 62 Ca 0.42 0.82 0.20 0.00 -0.80 0.00 0.00 55.06 55.70 3bku s HIS 62 Cb -0.14 -3.71 0.69 0.00 -1.43 0.00 0.00 32.58 27.98 3bku s HIS 62 CO 0.09 -0.85 0.80 2.89 -2.00 0.00 0.00 174.74 175.68 3bku n ARG 65 N 6.86 0.01 0.00 -0.38 1.85 -1.26 -4.99 116.66 118.75 3bku n ARG 65 Ca 0.08 0.61 0.12 0.00 -1.00 0.00 0.00 57.85 57.65 3bku n ARG 65 Cb 0.48 -1.47 0.52 0.00 -1.05 0.00 0.00 32.46 30.94 3bku n ARG 65 CO 0.00 0.00 0.00 -0.40 -0.01 0.00 0.00 177.63 177.22 3bku n ASP 66 N -2.65 0.00 0.32 2.89 3.85 -1.26 -0.95 116.55 118.75 3bku n ASP 66 Ca 0.18 0.46 -0.14 0.00 -0.71 0.00 0.00 54.79 54.58 3bku n ASP 66 Cb 0.99 -0.49 -0.07 0.00 -1.35 0.00 0.00 41.12 40.21 3bku n ASP 66 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.20 176.12 3bku h LEU 67 N 0.00 -0.72 -1.56 -2.12 4.07 -1.99 -2.38 115.31 110.61 3bku h LEU 67 Ca 0.00 0.01 0.12 0.00 0.08 0.00 0.00 57.88 58.09 3bku h LEU 67 Cb 0.40 0.19 -0.05 0.00 1.08 0.00 0.00 40.66 42.28 3bku h LEU 67 CO 0.00 -0.33 0.47 0.00 -1.08 0.00 0.00 178.44 177.50 3bku h ALA 68 N -1.16 2.02 0.71 1.53 0.00 -1.73 0.20 119.26 120.84 3bku h ALA 68 Ca -0.09 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.79 3bku h ALA 68 Cb 0.67 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 3bku h ALA 68 CO 0.14 -0.19 -0.43 1.03 0.00 0.00 0.00 179.25 179.80 3bku h SER 69 N 0.46 -1.09 -0.43 0.00 0.87 -1.08 0.46 113.55 112.75 3bku h SER 69 Ca 0.34 0.06 0.02 0.00 -1.23 0.00 0.00 61.79 60.98 3bku h SER 69 Cb 0.68 0.32 -0.03 0.00 -0.44 0.00 0.00 62.40 62.92 3bku h SER 69 CO -0.11 -0.67 0.24 0.03 -0.53 0.00 0.00 176.83 175.79 3bku h ARG 70 N -1.07 0.47 -0.22 2.24 3.08 -0.76 -1.37 114.38 116.75 3bku h ARG 70 Ca -0.09 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 59.93 3bku h ARG 70 Cb 0.86 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.80 3bku h ARG 70 CO 0.09 0.31 0.14 -0.84 -1.07 0.00 0.00 179.97 178.61 3bku h ILE 71 N 0.48 1.06 -0.09 2.04 3.07 -0.42 1.16 117.51 124.82 3bku h ILE 71 Ca 0.18 -0.12 -0.12 0.00 1.55 0.00 0.00 64.86 66.35 3bku h ILE 71 Cb 0.04 0.74 -0.01 0.00 -0.27 0.00 0.00 36.82 37.31 3bku h ILE 71 CO -0.10 0.06 -0.46 1.62 -1.05 0.00 0.00 178.15 178.22 3bku h VAL 72 N 0.30 1.33 0.17 0.16 3.04 0.96 -2.79 116.25 119.43 3bku h VAL 72 Ca 0.08 -1.65 -0.01 0.00 -1.01 0.00 0.00 66.70 64.12 3bku h VAL 72 Cb -0.03 1.78 0.00 0.00 -2.01 0.00 0.00 31.29 31.04 3bku h VAL 72 CO -0.02 0.49 -0.08 -1.28 -1.01 0.00 0.00 177.57 175.67 3bku h SER 73 N 0.18 -0.19 -1.55 3.17 0.87 0.07 -2.97 113.55 113.13 3bku h SER 73 Ca 0.01 -0.33 0.47 0.00 -1.23 0.00 0.00 61.79 60.71 3bku h SER 73 Cb 0.89 0.05 -0.10 0.00 -0.44 0.00 0.00 62.40 62.81 3bku h SER 73 CO 0.07 0.37 1.07 0.74 -0.53 0.00 0.00 176.83 178.54 3bku h THR 74 N -0.90 0.13 0.00 2.23 2.02 0.14 -3.36 112.91 113.17 3bku h THR 74 Ca -0.02 -0.02 0.00 0.00 0.77 0.00 0.00 66.41 67.14 3bku h THR 74 Cb 0.51 0.08 0.00 0.00 -1.74 0.00 0.00 68.15 67.00 3bku h THR 74 CO 0.04 0.01 0.00 1.67 0.37 0.00 0.00 175.52 177.61 3bku n GLN 75 N -4.32 0.00 -0.21 6.66 -0.06 -1.07 -4.27 117.38 114.11 3bku n GLN 75 Ca 0.38 0.00 -0.00 0.00 -2.00 0.00 0.00 57.00 55.38 3bku n GLN 75 Cb 1.62 0.00 0.07 0.00 -4.06 0.00 0.00 30.24 27.87 3bku n GLN 75 CO 0.00 0.00 0.00 0.45 -0.20 0.00 0.00 177.06 177.31 3bku h HIS 76 N 0.00 -0.30 0.05 3.69 3.86 -1.69 -3.12 115.15 117.65 3bku h HIS 76 Ca 0.00 0.06 -0.00 0.00 -1.16 0.00 0.00 60.37 59.26 3bku h HIS 76 Cb 0.00 0.23 0.00 0.00 1.06 0.00 0.00 27.41 28.70 3bku h HIS 76 CO 0.00 -0.26 -0.03 1.12 0.86 0.00 0.00 177.93 179.63 3bku h HIS 77 N 0.01 -0.07 -4.23 2.45 -0.00 -1.72 -3.45 115.15 108.14 3bku h HIS 77 Ca 0.31 -0.00 -0.55 0.00 -0.00 0.00 0.00 60.37 60.13 3bku h HIS 77 Cb 0.47 0.02 -0.30 0.00 -0.00 0.00 0.00 27.41 27.61 3bku h HIS 77 CO -0.50 0.55 -0.83 -1.01 -0.00 0.00 0.00 177.93 176.14 3bku s HIS 78 N -2.82 1.58 0.08 6.12 3.76 -1.21 -5.15 115.29 117.66 3bku s HIS 78 Ca -0.14 -0.33 -0.15 0.00 -0.15 0.00 0.00 55.06 54.29 3bku s HIS 78 Cb -0.01 -1.03 0.05 0.00 1.11 0.00 0.00 32.58 32.70 3bku s HIS 78 CO 0.53 -0.06 0.69 1.58 -0.85 0.00 0.00 174.74 176.64 3bku n HIS 79 N 2.76 -0.85 -0.68 1.40 -0.00 -1.18 -3.27 115.22 113.41 3bku n HIS 79 Ca -0.15 -0.70 0.00 0.00 -0.00 0.00 0.00 57.72 56.87 3bku n HIS 79 Cb 0.54 0.34 0.00 0.00 -0.00 0.00 0.00 29.99 30.86 3bku n HIS 79 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 176.34 176.09 3bku n ASP 80 N -0.94 -1.35 -0.00 0.26 9.92 -1.26 -4.85 116.55 118.32 3bku n ASP 80 Ca -0.00 0.00 0.11 0.00 -0.53 0.00 0.00 54.79 54.37 3bku n ASP 80 Cb 0.36 -0.23 -0.15 0.00 -0.64 0.00 0.00 41.12 40.47 3bku n ASP 80 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 3bku n LEU 81 N 0.00 0.26 -4.73 0.64 4.77 -1.26 -4.93 117.00 111.75 3bku n LEU 81 Ca 0.00 -0.10 -0.41 0.00 -0.03 0.00 0.00 56.01 55.47 3bku n LEU 81 Cb 0.00 -0.01 -0.04 0.00 -2.33 0.00 0.00 43.42 41.04 3bku n LEU 81 CO 0.00 0.05 0.65 -0.55 -1.33 0.00 0.00 177.39 176.21 3bku s SER 82 N -4.20 7.47 -0.26 -1.43 0.15 -1.26 0.30 113.70 114.47 3bku s SER 82 Ca -0.04 1.76 -0.16 0.00 0.70 0.00 0.00 55.95 58.21 3bku s SER 82 Cb 0.14 -2.58 -0.13 0.00 -1.71 0.00 0.00 66.02 61.74 3bku s SER 82 CO 0.89 -0.06 -0.22 0.52 1.20 0.00 0.00 173.24 175.57 3bku n VAL 83 N 2.82 1.53 -3.57 4.45 0.31 0.15 -4.85 118.33 119.17 3bku n VAL 83 Ca 0.02 -0.27 -0.07 0.00 -0.01 0.00 0.00 64.34 64.01 3bku n VAL 83 Cb 0.49 -1.95 -0.03 0.00 -0.91 0.00 0.00 33.84 31.44 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 -2.50 -1.97 -0.07 3.52 0.00 -1.15 -5.01 121.76 114.59 3bku s ALA 84 Ca -0.36 1.44 0.02 0.00 0.00 0.00 0.00 51.96 53.06 3bku s ALA 84 Cb 0.12 -0.22 0.02 0.00 0.00 0.00 0.00 23.12 23.04 3bku s ALA 84 CO 0.51 -0.52 -0.11 0.99 0.00 0.00 0.00 175.76 176.62 3bku s THR 85 N -2.19 1.07 -0.10 0.00 2.01 -1.26 -0.39 115.64 114.77 3bku s THR 85 Ca 0.05 -0.42 -0.10 0.00 0.31 0.00 0.00 61.69 61.53 3bku s THR 85 Cb -0.01 -1.00 -0.05 0.00 0.01 0.00 0.00 72.50 71.46 3bku s THR 85 CO -0.05 0.35 0.21 -0.22 -0.69 0.00 0.00 174.62 174.22 3bku s LEU 86 N 0.82 4.38 -0.11 4.42 2.96 0.11 -4.91 118.68 126.35 3bku s LEU 86 Ca -0.12 0.56 0.03 0.00 -0.22 0.00 0.00 54.13 54.38 3bku s LEU 86 Cb -0.15 -2.21 0.01 0.00 0.50 0.00 0.00 46.19 44.34 3bku s LEU 86 CO 0.02 0.34 -0.20 -1.00 -1.32 0.00 0.00 176.35 174.20 3bku s HIS 87 N -0.78 2.31 -0.04 5.38 3.76 -1.26 -0.53 115.29 124.14 3bku s HIS 87 Ca 0.16 -1.06 -0.00 0.00 -0.15 0.00 0.00 55.06 54.01 3bku s HIS 87 Cb -0.13 -1.60 0.03 0.00 1.11 0.00 0.00 32.58 31.99 3bku s HIS 87 CO 0.05 -0.49 0.01 0.08 -0.85 0.00 0.00 174.74 173.54 3bku s VAL 88 N 0.72 0.19 -0.45 -0.90 1.01 0.23 -4.97 120.40 116.24 3bku s VAL 88 Ca -0.11 0.12 -0.28 0.00 0.00 0.00 0.00 61.98 61.71 3bku s VAL 88 Cb -0.16 -0.31 0.03 0.00 0.00 0.00 0.00 36.38 35.94 3bku s VAL 88 CO 0.02 0.17 1.08 -1.00 0.00 0.00 0.00 175.10 175.36 3bku s HIS 89 N 1.28 2.89 -2.26 5.22 3.76 -1.26 0.12 115.29 125.03 3bku s HIS 89 Ca -0.06 0.71 0.29 0.00 -0.15 0.00 0.00 55.06 55.85 3bku s HIS 89 Cb -0.13 -4.21 1.27 0.00 1.11 0.00 0.00 32.58 30.61 3bku s HIS 89 CO -0.02 -1.15 1.87 0.44 -0.85 0.00 0.00 174.74 175.02 3bku n ILE 90 N 6.60 0.00 -1.51 0.60 -5.35 -0.30 -4.95 119.36 114.44 3bku n ILE 90 Ca 0.11 -0.16 0.00 0.00 -0.27 0.00 0.00 62.75 62.42 3bku n ILE 90 Cb 0.49 0.19 0.00 0.00 -1.74 0.00 0.00 39.64 38.58 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 -0.26 0.00 -0.30 7.28 0.23 -1.21 -4.95 115.26 116.04 3bku n ASN 91 Ca 0.20 0.00 0.16 0.00 -0.53 0.00 0.00 54.58 54.41 3bku n ASN 91 Cb 0.29 0.00 0.42 0.00 -2.08 0.00 0.00 39.78 38.40 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 0.81 0.00 -2.53 3.86 -2.04 -3.31 115.15 111.95 3bku h HIS 92 Ca 0.00 0.03 -0.33 0.00 -1.16 0.00 0.00 60.37 58.90 3bku h HIS 92 Cb 0.00 -0.25 -0.05 0.00 1.06 0.00 0.00 27.41 28.17 3bku h HIS 92 CO 0.00 0.19 -2.15 -0.25 0.86 0.00 0.00 177.93 176.58 3bku n ASP 93 N -4.63 1.81 -4.73 2.45 8.00 -1.26 -4.99 116.55 113.19 3bku n ASP 93 Ca 0.22 0.14 -0.40 0.00 0.71 0.00 0.00 54.79 55.45 3bku n ASP 93 Cb 0.65 -0.51 -0.04 0.00 -0.02 0.00 0.00 41.12 41.19 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 -6.56 7.20 -0.15 -2.24 1.01 -1.25 -2.51 116.67 112.17 3bku s ASP 94 Ca -0.28 1.45 -0.04 0.00 0.71 0.00 0.00 52.55 54.38 3bku s ASP 94 Cb 0.10 -2.48 -0.03 0.00 1.01 0.00 0.00 42.92 41.52 3bku s ASP 94 CO 0.40 -0.08 -0.02 0.00 0.21 0.00 0.00 175.17 175.67 3bku s LEU 96 N 0.28 4.09 -0.07 0.00 2.96 0.32 -1.78 118.68 124.47 3bku s LEU 96 Ca -0.02 0.36 0.04 0.00 -0.22 0.00 0.00 54.13 54.28 3bku s LEU 96 Cb -0.14 -2.42 -0.02 0.00 0.50 0.00 0.00 46.19 44.11 3bku s LEU 96 CO 0.03 -0.11 -0.18 -1.61 -1.32 0.00 0.00 176.35 173.15 3bku s GLU 97 N 1.65 2.73 -0.20 1.98 2.02 0.11 -0.60 118.70 126.39 3bku s GLU 97 Ca 0.16 -0.78 0.00 0.00 0.02 0.00 0.00 54.97 54.37 3bku s GLU 97 Cb -0.15 -2.35 0.05 0.00 0.10 0.00 0.00 34.13 31.78 3bku s GLU 97 CO 0.08 0.43 -0.06 0.42 0.02 0.00 0.00 175.26 176.16 3bku s ILE 98 N -0.25 1.35 -0.22 -1.63 1.01 0.31 -0.72 121.20 121.06 3bku s ILE 98 Ca 0.00 -0.94 -0.07 0.00 0.00 0.00 0.00 60.65 59.65 3bku s ILE 98 Cb -0.13 -1.56 -0.03 0.00 0.01 0.00 0.00 42.46 40.75 3bku s ILE 98 CO 0.03 0.02 0.05 0.00 0.00 0.00 0.00 174.94 175.04 3bku s ALA 99 N 1.50 3.17 -0.25 9.38 0.00 0.11 0.09 121.76 135.76 3bku s ALA 99 Ca -0.02 -1.01 -0.17 0.00 0.00 0.00 0.00 51.96 50.76 3bku s ALA 99 Cb -0.17 -1.94 -0.03 0.00 0.00 0.00 0.00 23.12 20.98 3bku s ALA 99 CO -0.07 -0.24 0.48 0.08 0.00 0.00 0.00 175.76 176.00 3bku s VAL 100 N 1.16 5.11 0.14 0.00 1.01 0.48 -0.91 120.40 127.38 3bku s VAL 100 Ca 0.04 0.81 0.08 0.00 0.00 0.00 0.00 61.98 62.91 3bku s VAL 100 Cb -0.14 -3.79 -0.04 0.00 0.00 0.00 0.00 36.38 32.40 3bku s VAL 100 CO 0.03 0.12 -0.11 -0.76 0.00 0.00 0.00 175.10 174.38 3bku s LEU 101 N 2.12 2.94 -0.10 3.92 1.43 -0.49 0.30 118.68 128.79 3bku s LEU 101 Ca 0.20 -0.51 -0.06 0.00 -1.03 0.00 0.00 54.13 52.73 3bku s LEU 101 Cb -0.16 -1.70 0.04 0.00 0.03 0.00 0.00 46.19 44.41 3bku s LEU 101 CO 0.09 0.14 0.24 -0.75 0.23 0.00 0.00 176.35 176.30 3bku s LYS 102 N -2.49 0.21 0.00 1.70 2.20 0.15 -1.33 119.74 120.17 3bku s LYS 102 Ca 0.22 0.49 0.00 0.00 -0.36 0.00 0.00 55.97 56.32 3bku s LYS 102 Cb -0.10 -0.08 0.00 0.00 -1.51 0.00 0.00 37.83 36.14 3bku s LYS 102 CO 0.14 -0.14 0.00 0.41 -0.36 0.00 0.00 175.35 175.40 3bku n GLY 103 N 4.02 -0.03 3.69 5.54 0.00 -0.41 -4.51 105.19 113.49 3bku n GLY 103 Ca -0.23 -1.43 -0.42 0.00 0.00 0.00 0.00 46.02 43.94 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 6.45 0.47 1.61 -1.08 -1.26 -2.20 116.67 116.66 3bku s ASP 104 Ca 0.00 2.73 0.21 0.00 -0.52 0.00 0.00 52.55 54.97 3bku s ASP 104 Cb 0.00 -2.57 1.21 0.00 -1.46 0.00 0.00 42.92 40.10 3bku s ASP 104 CO 0.00 -0.98 1.94 0.24 0.52 0.00 0.00 175.17 176.88 3bku h MET 105 N 8.40 0.23 0.22 4.34 2.86 -1.52 -1.75 114.93 127.70 3bku h MET 105 Ca -0.45 -0.01 -0.01 0.00 -2.06 0.00 0.00 59.70 57.16 3bku h MET 105 Cb 1.21 -0.05 0.00 0.00 0.06 0.00 0.00 31.60 32.82 3bku h MET 105 CO 0.95 0.15 -0.11 0.78 1.06 0.00 0.00 176.91 179.74 3bku h GLY 106 N 0.23 -0.31 0.94 8.32 0.00 -1.89 -1.80 103.07 108.56 3bku h GLY 106 Ca 0.34 0.12 0.01 0.00 0.00 0.00 0.00 47.33 47.80 3bku h GLY 106 CO -0.07 -0.11 0.30 -0.55 0.00 0.00 0.00 176.54 176.10 3bku h ASP 107 N -0.55 0.50 -0.90 0.19 3.32 -1.84 -1.93 116.42 115.21 3bku h ASP 107 Ca -0.03 -0.00 0.14 0.00 0.02 0.00 0.00 57.03 57.15 3bku h ASP 107 Cb 0.41 -0.11 -0.09 0.00 0.22 0.00 0.00 39.33 39.76 3bku h ASP 107 CO 0.05 0.36 0.51 0.58 -1.72 0.00 0.00 179.24 179.02 3bku h VAL 108 N 0.60 0.80 -0.04 -1.35 2.07 -1.30 0.34 116.25 117.37 3bku h VAL 108 Ca 0.18 -0.26 -0.15 0.00 0.82 0.00 0.00 66.70 67.29 3bku h VAL 108 Cb -0.03 -0.02 -0.01 0.00 -1.52 0.00 0.00 31.29 29.71 3bku h VAL 108 CO -0.06 0.14 -0.66 1.56 0.02 0.00 0.00 177.57 178.57 3bku h GLN 109 N 0.75 0.18 -0.15 1.57 4.20 -0.71 -1.52 115.11 119.43 3bku h GLN 109 Ca 0.47 -0.14 -0.13 0.00 0.06 0.00 0.00 58.65 58.92 3bku h GLN 109 Cb 0.60 0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.41 3bku h GLN 109 CO -0.32 0.77 -0.41 0.45 -0.67 0.00 0.00 178.83 178.65 3bku h HIS 110 N 0.13 0.70 -0.29 2.96 3.86 -0.49 0.11 115.15 122.13 3bku h HIS 110 Ca -0.01 -0.28 0.01 0.00 -1.16 0.00 0.00 60.37 58.94 3bku h HIS 110 Cb 1.18 -0.12 -0.02 0.00 1.06 0.00 0.00 27.41 29.51 3bku h HIS 110 CO 0.02 1.03 0.16 0.35 0.86 0.00 0.00 177.93 180.35 3bku h PHE 111 N 0.18 0.30 -0.10 2.45 3.04 -1.01 -0.34 116.94 121.46 3bku h PHE 111 Ca -0.01 0.01 -0.03 0.00 3.98 0.00 0.00 57.97 61.92 3bku h PHE 111 Cb 1.03 -0.09 -0.01 0.00 2.56 0.00 0.00 35.95 39.44 3bku h PHE 111 CO 0.10 0.18 -0.08 0.00 -2.02 0.00 0.00 178.31 176.49 3bku h ALA 112 N 1.13 1.69 -0.31 2.41 0.00 -1.12 -1.13 119.26 121.94 3bku h ALA 112 Ca 0.12 -0.13 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 3bku h ALA 112 Cb 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3bku h ALA 112 CO -0.06 0.23 -0.14 -0.44 0.00 0.00 0.00 179.25 178.84 3bku h ASP 113 N 0.14 0.66 0.00 0.00 3.45 0.32 -2.04 116.42 118.95 3bku h ASP 113 Ca 0.03 -0.40 -0.07 0.00 0.43 0.00 0.00 57.03 57.02 3bku h ASP 113 Cb 0.23 -0.18 -0.01 0.00 -0.56 0.00 0.00 39.33 38.81 3bku h ASP 113 CO 0.01 0.91 -0.20 0.44 -1.57 0.00 0.00 179.24 178.84 3bku h ASP 114 N 0.40 0.34 0.06 6.45 3.45 -0.42 -0.93 116.42 125.78 3bku h ASP 114 Ca 0.07 -0.09 -0.00 0.00 0.43 0.00 0.00 57.03 57.43 3bku h ASP 114 Cb 0.66 -0.09 0.00 0.00 -0.56 0.00 0.00 39.33 39.34 3bku h ASP 114 CO 0.04 0.56 -0.03 0.58 -1.57 0.00 0.00 179.24 178.82 3bku h VAL 115 N 0.32 1.17 -0.08 -1.35 2.07 -1.17 -3.21 116.25 114.00 3bku h VAL 115 Ca 0.06 -1.53 -0.00 0.00 0.82 0.00 0.00 66.70 66.05 3bku h VAL 115 Cb 0.53 2.06 -0.00 0.00 -1.52 0.00 0.00 31.29 32.36 3bku h VAL 115 CO 0.04 0.34 0.05 0.40 0.02 0.00 0.00 177.57 178.41 3bku h ILE 116 N -0.86 1.05 -0.95 4.57 2.04 -1.41 -2.68 117.51 119.26 3bku h ILE 116 Ca -0.01 -0.12 0.23 0.00 1.00 0.00 0.00 64.86 65.97 3bku h ILE 116 Cb 0.62 0.99 -0.18 0.00 -0.74 0.00 0.00 36.82 37.52 3bku h ILE 116 CO 0.01 0.04 -0.07 0.00 0.00 0.00 0.00 178.15 178.14 3bku h ALA 117 N 0.99 0.94 -0.67 1.87 0.00 -1.28 -3.43 119.26 117.69 3bku h ALA 117 Ca 0.03 0.34 -0.48 0.00 0.00 0.00 0.00 54.91 54.80 3bku h ALA 117 Cb 0.03 0.62 0.06 0.00 0.00 0.00 0.00 17.79 18.50 3bku h ALA 117 CO -0.01 -0.49 -0.18 1.04 0.00 0.00 0.00 179.25 179.61 3bku n GLN 118 N -5.51 0.00 -2.30 0.00 1.13 -1.01 -4.81 117.38 104.87 3bku n GLN 118 Ca 0.19 0.00 -0.42 0.00 -1.94 0.00 0.00 57.00 54.83 3bku n GLN 118 Cb 0.63 -0.81 -0.03 0.00 0.11 0.00 0.00 30.24 30.14 3bku n GLN 118 CO 0.00 0.00 0.00 0.50 -1.44 0.00 0.00 177.06 176.12 3bku s ARG 119 N -0.38 4.29 0.00 -1.09 3.52 -1.26 -2.60 118.95 121.44 3bku s ARG 119 Ca 0.50 1.86 0.00 0.00 -0.13 0.00 0.00 55.73 57.97 3bku s ARG 119 Cb -0.72 -3.61 0.00 0.00 -1.56 0.00 0.00 34.95 29.06 3bku s ARG 119 CO 0.38 -0.57 0.00 0.41 -0.81 0.00 0.00 175.30 174.70 3bku n GLY 120 N 3.59 2.80 3.66 8.12 0.00 -1.26 -5.05 105.19 117.04 3bku n GLY 120 Ca 0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 3bku n GLY 120 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3bku s VAL 121 N -2.52 4.78 0.35 1.61 1.01 -1.07 -4.65 120.40 119.91 3bku s VAL 121 Ca 0.00 1.80 0.09 0.00 0.00 0.00 0.00 61.98 63.86 3bku s VAL 121 Cb 0.00 -4.21 -0.06 0.00 0.00 0.00 0.00 36.38 32.11 3bku s VAL 121 CO 0.00 -0.09 0.03 -0.13 0.00 0.00 0.00 175.10 174.91 3bku s ARG 122 N 2.79 2.07 -1.22 2.72 3.00 -0.25 -4.75 118.95 123.32 3bku s ARG 122 Ca 0.40 -1.79 -0.09 0.00 0.00 0.00 0.00 55.73 54.24 3bku s ARG 122 Cb -0.16 -1.90 0.08 0.00 0.00 0.00 0.00 34.95 32.97 3bku s ARG 122 CO 0.09 0.09 0.43 0.72 0.00 0.00 0.00 175.30 176.63 3bku n HIS 123 N -0.98 -1.73 -2.08 -0.53 8.25 -1.26 -1.44 115.22 115.46 3bku n HIS 123 Ca -0.04 0.43 -0.42 0.00 -0.26 0.00 0.00 57.72 57.43 3bku n HIS 123 Cb 0.63 -2.66 -0.03 0.00 1.12 0.00 0.00 29.99 29.05 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 -2.68 1.73 -0.01 -1.41 0.00 -1.26 -4.43 107.32 99.26 3bku s GLY 124 Ca 0.39 1.09 0.01 0.00 0.00 0.00 0.00 44.72 46.21 3bku s GLY 124 CO 0.48 2.64 -0.04 -1.58 0.00 0.00 0.00 173.10 174.60 3bku s HIS 125 N 2.18 0.43 -0.16 1.90 2.46 0.13 -5.00 115.29 117.24 3bku s HIS 125 Ca 0.68 -0.08 0.02 0.00 0.47 0.00 0.00 55.06 56.15 3bku s HIS 125 Cb -0.37 -0.31 0.02 0.00 -0.13 0.00 0.00 32.58 31.79 3bku s HIS 125 CO 0.30 -0.03 -0.20 -1.17 -2.47 0.00 0.00 174.74 171.16 3bku s LEU 126 N 0.07 2.08 -0.35 8.88 2.96 -1.26 -0.47 118.68 130.60 3bku s LEU 126 Ca -0.00 -0.62 0.00 0.00 -0.22 0.00 0.00 54.13 53.29 3bku s LEU 126 Cb -0.04 -1.44 0.09 0.00 0.50 0.00 0.00 46.19 45.30 3bku s LEU 126 CO -0.00 0.03 0.08 -1.58 -1.32 0.00 0.00 176.35 173.56 3bku s GLN 127 N 1.10 1.93 0.40 1.98 0.74 0.20 -4.94 119.66 121.07 3bku s GLN 127 Ca -0.00 -1.69 -0.24 0.00 0.05 0.00 0.00 55.36 53.49 3bku s GLN 127 Cb -0.14 -3.31 -0.09 0.00 1.10 0.00 0.00 33.01 30.57 3bku s GLN 127 CO -0.08 -0.89 1.02 0.00 -0.55 0.00 0.00 175.29 174.79 3bku n LEU 129 N -0.12 0.61 -4.77 0.00 4.77 0.25 -4.93 117.00 112.81 3bku n LEU 129 Ca 0.05 -4.68 -0.37 0.00 -0.03 0.00 0.00 56.01 50.98 3bku n LEU 129 Cb 0.50 0.26 0.00 0.00 -2.33 0.00 0.00 43.42 41.85 3bku n LEU 129 CO 0.43 1.91 0.86 -2.16 -1.33 0.00 0.00 177.39 177.10 3bku s PRO 130 N -0.72 3.59 -0.22 3.23 0.04 -1.26 -1.10 135.00 138.56 3bku s PRO 130 Ca 0.33 1.86 -0.36 0.00 0.04 0.00 0.00 61.00 62.86 3bku s PRO 130 Cb 0.07 -2.34 -0.13 0.00 0.04 0.00 0.00 34.50 32.14 3bku s PRO 130 CO -0.16 -0.71 1.93 1.17 0.04 0.00 0.00 177.00 179.27 3bku n LYS 131 N -0.66 1.56 0.00 4.56 4.81 0.17 -4.90 118.16 123.69 3bku n LYS 131 Ca 0.08 0.54 0.16 0.00 -0.87 0.00 0.00 58.31 58.22 3bku n LYS 131 Cb 0.48 -2.44 0.93 0.00 0.02 0.00 0.00 35.03 34.02 3bku n LYS 131 CO 0.00 0.00 0.00 -0.85 1.17 0.00 0.00 177.40 177.72