#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxy s ASP 2 N 0.00 0.49 0.49 7.83 3.84 -1.26 -4.80 116.67 123.26 3kxy s ASP 2 Ca 0.00 0.91 0.26 0.00 -0.00 0.00 0.00 52.55 53.72 3kxy s ASP 2 Cb 0.00 -1.34 1.24 0.00 -1.38 0.00 0.00 42.92 41.45 3kxy s ASP 2 CO 0.00 -4.42 1.98 0.25 -0.00 0.00 0.00 175.17 172.98 3kxy h LEU 3 N -2.78 0.00 -0.22 2.11 5.85 -2.00 -2.80 115.31 115.48 3kxy h LEU 3 Ca -0.49 0.00 -0.22 0.00 0.84 0.00 0.00 57.88 58.01 3kxy h LEU 3 Cb 1.32 0.00 0.01 0.00 0.37 0.00 0.00 40.66 42.36 3kxy h LEU 3 CO 0.38 0.17 -0.85 0.74 -0.34 0.00 0.00 178.44 178.54 3kxy h THR 4 N 0.00 1.34 -0.22 1.05 2.02 -1.98 -2.67 112.91 112.45 3kxy h THR 4 Ca -0.00 -2.19 -0.15 0.00 0.77 0.00 0.00 66.41 64.83 3kxy h THR 4 Cb 0.49 2.20 -0.01 0.00 -1.74 0.00 0.00 68.15 69.09 3kxy h THR 4 CO 0.02 0.67 -0.49 0.28 0.37 0.00 0.00 175.52 176.37 3kxy h SER 5 N 0.36 0.65 -0.43 4.18 0.02 -1.86 -1.99 113.55 114.47 3kxy h SER 5 Ca -0.06 -0.33 -0.01 0.00 -0.84 0.00 0.00 61.79 60.55 3kxy h SER 5 Cb 1.46 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 63.80 3kxy h SER 5 CO 0.16 1.03 0.23 0.50 -1.14 0.00 0.00 176.83 177.61 3kxy h LYS 6 N 0.47 0.61 -0.32 3.45 3.64 -1.48 -0.27 116.57 122.68 3kxy h LYS 6 Ca 0.02 -0.08 -0.05 0.00 -1.27 0.00 0.00 60.65 59.27 3kxy h LYS 6 Cb 1.03 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.72 3kxy h LYS 6 CO 0.10 0.50 0.01 0.28 -2.27 0.00 0.00 179.45 178.07 3kxy h VAL 7 N 0.56 1.25 -0.45 2.00 2.07 -1.44 -0.75 116.25 119.50 3kxy h VAL 7 Ca 0.15 -0.93 0.05 0.00 0.82 0.00 0.00 66.70 66.79 3kxy h VAL 7 Cb 0.08 1.23 -0.02 0.00 -1.52 0.00 0.00 31.29 31.06 3kxy h VAL 7 CO -0.02 0.30 0.30 0.78 0.02 0.00 0.00 177.57 178.95 3kxy h ASN 8 N 0.36 0.37 -0.21 0.57 2.35 -1.18 0.31 115.58 118.15 3kxy h ASN 8 Ca 0.09 -0.00 -0.09 0.00 -0.55 0.00 0.00 56.30 55.75 3kxy h ASN 8 Cb 0.42 -0.08 -0.00 0.00 0.05 0.00 0.00 38.32 38.71 3kxy h ASN 8 CO 0.01 0.25 -0.24 -0.09 -1.65 0.00 0.00 177.43 175.71 3kxy h ARG 9 N 0.42 0.53 -0.07 0.81 2.43 -0.72 -2.33 114.38 115.45 3kxy h ARG 9 Ca 0.19 -0.29 -0.00 0.00 -0.81 0.00 0.00 59.98 59.07 3kxy h ARG 9 Cb 0.22 0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 29.78 3kxy h ARG 9 CO -0.05 0.88 0.04 -0.07 -1.51 0.00 0.00 179.97 179.26 3kxy h LEU 10 N 0.20 0.08 -1.43 3.80 4.07 0.07 -2.05 115.31 120.06 3kxy h LEU 10 Ca 0.03 -0.05 -0.02 0.00 0.08 0.00 0.00 57.88 57.92 3kxy h LEU 10 Cb 0.80 -0.02 -0.02 0.00 1.08 0.00 0.00 40.66 42.50 3kxy h LEU 10 CO 0.06 0.11 0.18 -0.07 -1.08 0.00 0.00 178.44 177.64 3kxy h LEU 11 N 0.05 0.51 -0.32 1.67 3.38 -0.50 -0.18 115.31 119.92 3kxy h LEU 11 Ca 0.03 -0.04 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 3kxy h LEU 11 Cb 0.04 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 3kxy h LEU 11 CO -0.00 0.45 0.08 0.00 0.09 0.00 0.00 178.44 179.05 3kxy h ALA 12 N 1.64 0.42 0.34 1.53 0.00 -1.14 -0.02 119.26 122.02 3kxy h ALA 12 Ca 0.14 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 3kxy h ALA 12 Cb 0.08 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.75 3kxy h ALA 12 CO -0.02 0.09 -0.16 0.93 0.00 0.00 0.00 179.25 180.09 3kxy h GLU 13 N 0.36 -0.43 -0.72 0.00 5.08 -0.84 -2.47 114.58 115.55 3kxy h GLU 13 Ca 0.10 0.03 0.13 0.00 -1.00 0.00 0.00 59.36 58.62 3kxy h GLU 13 Cb 0.29 0.10 -0.09 0.00 0.50 0.00 0.00 28.75 29.55 3kxy h GLU 13 CO 0.00 -0.20 0.30 0.35 -1.00 0.00 0.00 179.01 178.46 3kxy h PHE 14 N -0.60 0.52 -0.66 4.33 3.57 -1.01 0.01 116.94 123.11 3kxy h PHE 14 Ca -0.05 0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.48 3kxy h PHE 14 Cb 0.43 -0.12 -0.03 0.00 2.79 0.00 0.00 35.95 39.02 3kxy h PHE 14 CO -0.02 0.10 0.39 0.00 -2.23 0.00 0.00 178.31 176.55 3kxy h ALA 15 N 1.51 1.45 -0.43 2.41 0.00 -0.93 0.18 119.26 123.45 3kxy h ALA 15 Ca 0.39 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 55.09 3kxy h ALA 15 Cb 0.54 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 3kxy h ALA 15 CO -0.36 0.47 -0.22 0.78 0.00 0.00 0.00 179.25 179.92 3kxy h GLY 16 N 0.94 0.98 1.58 0.00 0.00 -0.55 0.42 103.07 106.43 3kxy h GLY 16 Ca 0.24 -0.89 -0.23 0.00 0.00 0.00 0.00 47.33 46.45 3kxy h GLY 16 CO -0.04 0.81 -0.96 3.21 0.00 0.00 0.00 176.54 179.55 3kxy h ARG 17 N 0.73 0.37 -0.00 4.80 3.08 -0.85 -3.24 114.38 119.28 3kxy h ARG 17 Ca 0.09 -0.42 -0.17 0.00 0.07 0.00 0.00 59.98 59.56 3kxy h ARG 17 Cb 0.79 0.12 -0.02 0.00 0.08 0.00 0.00 29.97 30.95 3kxy h ARG 17 CO 0.07 1.10 -0.78 0.82 -1.07 0.00 0.00 179.97 180.11 3kxy h ILE 18 N 0.20 1.55 0.00 2.04 1.08 -0.68 -3.48 117.51 118.23 3kxy h ILE 18 Ca -0.08 -2.63 0.00 0.00 -0.39 0.00 0.00 64.86 61.76 3kxy h ILE 18 Cb 1.61 2.42 0.00 0.00 -3.07 0.00 0.00 36.82 37.78 3kxy h ILE 18 CO 0.16 0.75 0.00 0.61 -0.69 0.00 0.00 178.15 178.99 3kxy n GLY 19 N 0.70 1.07 3.76 5.37 0.00 -0.10 -5.07 105.19 110.92 3kxy n GLY 19 Ca -0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.60 3kxy n GLY 19 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kxy s LEU 20 N 0.00 4.52 0.21 0.99 1.43 0.13 -4.95 118.68 121.00 3kxy s LEU 20 Ca 0.00 2.30 -0.10 0.00 -1.03 0.00 0.00 54.13 55.31 3kxy s LEU 20 Cb 0.00 -3.62 0.22 0.00 0.03 0.00 0.00 46.19 42.82 3kxy s LEU 20 CO 0.00 -0.23 1.81 -0.65 0.23 0.00 0.00 176.35 177.51 3kxy h PRO 21 N 4.08 0.69 -2.05 1.29 0.11 -1.99 -3.38 132.00 130.75 3kxy h PRO 21 Ca -0.46 -0.04 -0.06 0.00 0.11 0.00 0.00 66.00 65.54 3kxy h PRO 21 Cb 1.21 -0.16 -0.19 0.00 0.11 0.00 0.00 31.00 31.98 3kxy h PRO 21 CO 0.68 0.46 0.17 -1.54 -0.21 0.00 0.00 178.00 177.56 3kxy s SER 22 N -5.62 -0.64 -0.09 -2.05 1.04 -1.26 -4.97 113.70 100.11 3kxy s SER 22 Ca -0.13 0.69 -0.05 0.00 0.48 0.00 0.00 55.95 56.93 3kxy s SER 22 Cb 0.16 0.53 0.03 0.00 0.10 0.00 0.00 66.02 66.85 3kxy s SER 22 CO 0.76 -0.61 0.21 -0.22 0.98 0.00 0.00 173.24 174.36 3kxy s LEU 23 N -1.22 0.78 0.08 2.42 2.96 -1.26 -5.02 118.68 117.42 3kxy s LEU 23 Ca -0.11 0.44 -0.27 0.00 -0.22 0.00 0.00 54.13 53.97 3kxy s LEU 23 Cb -0.00 0.65 0.08 0.00 0.50 0.00 0.00 46.19 47.42 3kxy s LEU 23 CO 0.09 -0.13 0.96 -0.94 -1.32 0.00 0.00 176.35 175.01 3kxy s SER 24 N 0.80 -0.24 0.49 3.68 1.04 -1.26 -3.96 113.70 114.26 3kxy s SER 24 Ca -0.06 -0.24 -0.18 0.00 0.48 0.00 0.00 55.95 55.95 3kxy s SER 24 Cb -0.07 0.43 -0.09 0.00 0.10 0.00 0.00 66.02 66.39 3kxy s SER 24 CO -0.05 -0.76 0.97 -0.76 0.98 0.00 0.00 173.24 173.63 3kxy s LEU 25 N -2.77 3.73 0.00 2.42 1.43 -1.26 -4.65 118.68 117.58 3kxy s LEU 25 Ca 0.10 1.62 0.00 0.00 -1.03 0.00 0.00 54.13 54.81 3kxy s LEU 25 Cb -0.01 -4.52 0.00 0.00 0.03 0.00 0.00 46.19 41.69 3kxy s LEU 25 CO -0.02 -0.52 0.00 -0.90 0.23 0.00 0.00 176.35 175.14 3kxy n ASP 26 N -1.26 0.00 0.21 2.29 3.85 -0.68 -4.86 116.55 116.11 3kxy n ASP 26 Ca 0.07 -0.64 0.05 0.00 -0.71 0.00 0.00 54.79 53.56 3kxy n ASP 26 Cb 0.54 0.00 0.47 0.00 -1.35 0.00 0.00 41.12 40.78 3kxy n ASP 26 CO 0.00 0.00 0.00 1.05 -1.01 0.00 0.00 177.20 177.24 3kxy h GLU 27 N 0.00 0.00 0.00 0.11 4.11 -1.98 -1.37 114.58 115.45 3kxy h GLU 27 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 3kxy h GLU 27 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3kxy h GLU 27 CO 0.00 0.26 0.00 0.93 0.07 0.00 0.00 179.01 180.27 3kxy h GLU 28 N 0.00 0.00 -0.18 1.06 4.39 -2.01 -3.47 114.58 114.38 3kxy h GLU 28 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 3kxy h GLU 28 Cb 0.50 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.15 3kxy h GLU 28 CO 0.03 0.00 0.00 0.41 -1.16 0.00 0.00 179.01 178.29 3kxy n GLY 29 N 1.04 0.89 3.52 -3.84 0.00 -0.51 -4.82 105.19 101.46 3kxy n GLY 29 Ca 0.04 -0.58 -0.25 0.00 0.00 0.00 0.00 46.02 45.24 3kxy n GLY 29 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 3kxy s MET 30 N -3.19 1.75 -0.21 1.61 -1.94 -1.26 -1.16 119.30 114.91 3kxy s MET 30 Ca 0.00 -1.93 -0.16 0.00 -1.71 0.00 0.00 55.69 51.90 3kxy s MET 30 Cb 0.00 -1.46 0.06 0.00 2.01 0.00 0.00 34.83 35.44 3kxy s MET 30 CO 0.00 0.04 0.53 0.00 -0.01 0.00 0.00 175.02 175.58 3kxy s ALA 31 N -2.81 -1.34 -0.05 3.03 0.00 -0.68 -1.68 121.76 118.23 3kxy s ALA 31 Ca 0.32 1.66 0.05 0.00 0.00 0.00 0.00 51.96 54.00 3kxy s ALA 31 Cb 0.05 -0.98 -0.02 0.00 0.00 0.00 0.00 23.12 22.17 3kxy s ALA 31 CO 0.15 -0.28 -0.20 0.45 0.00 0.00 0.00 175.76 175.89 3kxy s SER 32 N 0.78 3.54 0.06 0.00 0.15 -1.26 0.17 113.70 117.14 3kxy s SER 32 Ca -0.04 -0.35 0.02 0.00 0.70 0.00 0.00 55.95 56.28 3kxy s SER 32 Cb -0.05 -0.74 -0.03 0.00 -1.71 0.00 0.00 66.02 63.49 3kxy s SER 32 CO -0.06 0.31 -0.07 -0.76 1.20 0.00 0.00 173.24 173.86 3kxy s LEU 33 N -0.51 2.37 -0.18 3.45 1.43 0.44 -5.01 118.68 120.67 3kxy s LEU 33 Ca 0.07 -0.76 -0.03 0.00 -1.03 0.00 0.00 54.13 52.38 3kxy s LEU 33 Cb -0.11 -0.09 0.06 0.00 0.03 0.00 0.00 46.19 46.07 3kxy s LEU 33 CO 0.01 -0.34 0.03 -0.22 0.23 0.00 0.00 176.35 176.06 3kxy s LEU 34 N -2.26 1.17 -0.15 1.79 2.96 -1.26 -0.67 118.68 120.25 3kxy s LEU 34 Ca -0.00 -0.76 -0.14 0.00 -0.22 0.00 0.00 54.13 53.00 3kxy s LEU 34 Cb -0.03 -0.60 -0.05 0.00 0.50 0.00 0.00 46.19 46.02 3kxy s LEU 34 CO -0.02 -0.29 0.32 -0.36 -1.32 0.00 0.00 176.35 174.68 3kxy s PHE 35 N 1.85 3.48 -1.41 5.38 0.40 -0.02 -4.29 117.98 123.37 3kxy s PHE 35 Ca -0.01 0.65 0.00 0.00 -0.60 0.00 0.00 56.93 56.97 3kxy s PHE 35 Cb -0.17 -2.37 0.00 0.00 0.51 0.00 0.00 43.02 41.00 3kxy s PHE 35 CO -0.08 0.24 0.00 -0.25 0.70 0.00 0.00 175.22 175.84 3kxy n ASP 36 N 3.53 -4.55 -1.66 1.36 8.00 -1.26 -1.56 116.55 120.41 3kxy n ASP 36 Ca -0.11 0.18 -0.18 0.00 0.71 0.00 0.00 54.79 55.38 3kxy n ASP 36 Cb 0.52 -3.89 -0.07 0.00 -0.02 0.00 0.00 41.12 37.66 3kxy n ASP 36 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3kxy n GLU 37 N -2.69 -1.47 0.09 -1.24 -0.58 -1.26 -4.70 120.64 108.78 3kxy n GLU 37 Ca -0.18 1.02 0.00 0.00 -0.42 0.00 0.00 57.16 57.58 3kxy n GLU 37 Cb 0.61 -5.40 0.00 0.00 -0.57 0.00 0.00 31.44 26.08 3kxy n GLU 37 CO 0.00 0.00 0.00 0.94 -0.48 0.00 0.00 177.13 177.59 3kxy n GLN 38 N -2.30 0.00 -3.38 3.49 -0.06 -0.60 -5.06 117.38 109.47 3kxy n GLN 38 Ca -0.18 0.00 -0.39 0.00 -2.00 0.00 0.00 57.00 54.43 3kxy n GLN 38 Cb 0.60 -0.23 -0.09 0.00 -4.06 0.00 0.00 30.24 26.46 3kxy n GLN 38 CO 0.00 0.00 0.00 0.08 -0.20 0.00 0.00 177.06 176.94 3kxy s VAL 39 N -2.00 5.18 -0.22 1.69 1.01 -0.89 -4.95 120.40 120.22 3kxy s VAL 39 Ca 0.00 0.62 -0.10 0.00 0.00 0.00 0.00 61.98 62.51 3kxy s VAL 39 Cb 0.00 -3.71 -0.05 0.00 0.00 0.00 0.00 36.38 32.62 3kxy s VAL 39 CO 0.00 0.18 0.13 -0.83 0.00 0.00 0.00 175.10 174.58 3kxy s GLY 40 N 1.45 1.99 -0.04 4.51 0.00 -1.26 -0.84 107.32 113.12 3kxy s GLY 40 Ca 0.16 -0.80 0.05 0.00 0.00 0.00 0.00 44.72 44.14 3kxy s GLY 40 CO 0.09 0.25 -0.19 0.14 0.00 0.00 0.00 173.10 173.40 3kxy s VAL 41 N 0.71 2.67 -0.13 1.40 1.01 0.15 -1.83 120.40 124.38 3kxy s VAL 41 Ca 0.07 -0.87 0.00 0.00 0.00 0.00 0.00 61.98 61.18 3kxy s VAL 41 Cb -0.12 -2.01 0.02 0.00 0.00 0.00 0.00 36.38 34.27 3kxy s VAL 41 CO 0.01 0.59 -0.12 -0.89 0.00 0.00 0.00 175.10 174.69 3kxy s THR 42 N -0.64 1.33 0.05 3.92 2.01 0.51 -0.42 115.64 122.39 3kxy s THR 42 Ca 0.10 -0.49 -0.12 0.00 0.31 0.00 0.00 61.69 61.49 3kxy s THR 42 Cb -0.11 -1.27 -0.06 0.00 0.01 0.00 0.00 72.50 71.07 3kxy s THR 42 CO 0.00 0.42 0.41 -0.76 -0.69 0.00 0.00 174.62 173.99 3kxy s LEU 43 N 1.48 4.40 -0.03 4.42 1.43 0.13 -1.27 118.68 129.24 3kxy s LEU 43 Ca 0.03 0.87 -0.01 0.00 -1.03 0.00 0.00 54.13 53.99 3kxy s LEU 43 Cb -0.13 -2.82 0.03 0.00 0.03 0.00 0.00 46.19 43.30 3kxy s LEU 43 CO -0.08 0.23 0.04 -0.22 0.23 0.00 0.00 176.35 176.55 3kxy s LEU 44 N -1.57 0.84 -0.22 1.79 2.96 -0.02 -1.69 118.68 120.78 3kxy s LEU 44 Ca 0.29 0.06 -0.06 0.00 -0.22 0.00 0.00 54.13 54.20 3kxy s LEU 44 Cb -0.15 -0.07 -0.03 0.00 0.50 0.00 0.00 46.19 46.44 3kxy s LEU 44 CO 0.16 -0.16 0.03 -0.22 -1.32 0.00 0.00 176.35 174.84 3kxy s LEU 45 N 1.34 3.36 -0.52 -0.68 2.96 -0.31 0.37 118.68 125.19 3kxy s LEU 45 Ca -0.06 -0.18 -0.05 0.00 -0.22 0.00 0.00 54.13 53.61 3kxy s LEU 45 Cb -0.13 -1.87 0.14 0.00 0.50 0.00 0.00 46.19 44.83 3kxy s LEU 45 CO -0.03 0.04 0.36 -0.76 -1.32 0.00 0.00 176.35 174.64 3kxy s LEU 46 N 1.16 5.49 0.05 -0.68 1.43 -0.74 -4.85 118.68 120.54 3kxy s LEU 46 Ca 0.03 -2.31 -0.23 0.00 -1.03 0.00 0.00 54.13 50.60 3kxy s LEU 46 Cb -0.14 -1.92 -0.14 0.00 0.03 0.00 0.00 46.19 44.01 3kxy s LEU 46 CO 0.02 -0.54 1.50 0.00 0.23 0.00 0.00 176.35 177.56 3kxy h ALA 47 N 7.83 0.12 -0.54 4.21 0.00 -1.97 -0.69 119.26 128.22 3kxy h ALA 47 Ca -0.10 -0.16 0.04 0.00 0.00 0.00 0.00 54.91 54.69 3kxy h ALA 47 Cb 1.02 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.75 3kxy h ALA 47 CO 0.75 -0.22 0.36 1.49 0.00 0.00 0.00 179.25 181.63 3kxy h GLU 48 N -0.10 0.56 -0.26 0.00 4.22 -1.96 -0.16 114.58 116.87 3kxy h GLU 48 Ca 0.03 -0.03 0.00 0.00 0.08 0.00 0.00 59.36 59.43 3kxy h GLU 48 Cb 0.31 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.43 3kxy h GLU 48 CO 0.00 0.37 0.00 0.54 -2.18 0.00 0.00 179.01 177.74 3kxy n ARG 49 N -4.47 2.18 -3.62 1.92 1.74 -1.14 -4.99 116.66 108.27 3kxy n ARG 49 Ca 0.07 -1.77 -0.28 0.00 -0.77 0.00 0.00 57.85 55.09 3kxy n ARG 49 Cb 0.18 -1.46 0.04 0.00 -1.02 0.00 0.00 32.46 30.19 3kxy n ARG 49 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 3kxy n GLU 50 N 1.01 -1.29 -3.53 5.56 1.02 -0.07 -4.92 120.64 118.42 3kxy n GLU 50 Ca 0.18 0.57 -0.12 0.00 -0.02 0.00 0.00 57.16 57.77 3kxy n GLU 50 Cb 0.50 -4.19 -0.04 0.00 -0.02 0.00 0.00 31.44 27.68 3kxy n GLU 50 CO 0.00 0.00 0.00 -0.98 1.18 0.00 0.00 177.13 177.33 3kxy s ARG 51 N -5.61 0.86 -0.15 3.49 1.70 -0.95 -2.02 118.95 116.27 3kxy s ARG 51 Ca 0.41 0.01 -0.03 0.00 -0.47 0.00 0.00 55.73 55.65 3kxy s ARG 51 Cb -0.14 0.40 -0.02 0.00 -0.57 0.00 0.00 34.95 34.62 3kxy s ARG 51 CO 0.85 -0.31 -0.06 -1.17 -1.08 0.00 0.00 175.30 173.53 3kxy s LEU 52 N -1.62 3.09 -0.09 -1.89 2.96 -0.48 -1.78 118.68 118.87 3kxy s LEU 52 Ca -0.03 -0.20 -0.04 0.00 -0.22 0.00 0.00 54.13 53.65 3kxy s LEU 52 Cb -0.00 -1.74 -0.04 0.00 0.50 0.00 0.00 46.19 44.91 3kxy s LEU 52 CO 0.00 0.15 0.05 -0.76 -1.32 0.00 0.00 176.35 174.48 3kxy s LEU 53 N 0.45 3.86 -0.10 -0.68 1.43 0.16 -0.66 118.68 123.15 3kxy s LEU 53 Ca -0.05 0.26 0.04 0.00 -1.03 0.00 0.00 54.13 53.34 3kxy s LEU 53 Cb -0.15 -1.92 0.00 0.00 0.03 0.00 0.00 46.19 44.16 3kxy s LEU 53 CO 0.03 0.39 -0.22 -0.76 0.23 0.00 0.00 176.35 176.02 3kxy s LEU 54 N -0.96 2.03 -0.10 1.79 1.02 0.12 -0.84 118.68 121.74 3kxy s LEU 54 Ca 0.14 -0.53 0.02 0.00 0.02 0.00 0.00 54.13 53.79 3kxy s LEU 54 Cb -0.12 -1.33 0.01 0.00 0.02 0.00 0.00 46.19 44.77 3kxy s LEU 54 CO 0.03 0.14 -0.17 -1.61 0.02 0.00 0.00 176.35 174.76 3kxy s GLU 55 N 0.38 2.38 -0.20 1.70 2.02 -0.39 -1.54 118.70 123.05 3kxy s GLU 55 Ca -0.18 -0.63 -0.01 0.00 0.02 0.00 0.00 54.97 54.17 3kxy s GLU 55 Cb -0.18 -1.94 0.01 0.00 0.10 0.00 0.00 34.13 32.13 3kxy s GLU 55 CO 0.08 0.02 -0.14 0.00 0.02 0.00 0.00 175.26 175.24 3kxy s ALA 56 N 0.76 2.52 -0.03 5.21 0.00 -0.42 -0.36 121.76 129.43 3kxy s ALA 56 Ca -0.11 -1.24 -0.30 0.00 0.00 0.00 0.00 51.96 50.31 3kxy s ALA 56 Cb -0.16 -1.40 -0.04 0.00 0.00 0.00 0.00 23.12 21.53 3kxy s ALA 56 CO 0.02 -0.43 1.21 -0.51 0.00 0.00 0.00 175.76 176.04 3kxy s ASP 57 N 1.35 7.05 -0.07 0.00 1.11 -0.76 -0.93 116.67 124.42 3kxy s ASP 57 Ca 0.05 1.86 -0.07 0.00 0.18 0.00 0.00 52.55 54.57 3kxy s ASP 57 Cb -0.14 -2.56 -0.02 0.00 1.07 0.00 0.00 42.92 41.27 3kxy s ASP 57 CO -0.09 -0.57 -0.13 0.52 1.18 0.00 0.00 175.17 176.09 3kxy n VAL 58 N 4.49 0.63 -3.71 -1.27 0.31 -0.36 -4.37 118.33 114.05 3kxy n VAL 58 Ca 0.11 0.36 -0.14 0.00 -0.01 0.00 0.00 64.34 64.65 3kxy n VAL 58 Cb 0.46 -1.86 -0.08 0.00 -0.91 0.00 0.00 33.84 31.45 3kxy n VAL 58 CO 0.00 0.00 0.00 -0.69 -1.32 0.00 0.00 176.83 174.82 3kxy s VAL 59 N -1.73 0.04 0.54 2.52 1.01 -1.22 -4.75 120.40 116.80 3kxy s VAL 59 Ca -0.11 -0.36 -0.17 0.00 0.00 0.00 0.00 61.98 61.34 3kxy s VAL 59 Cb 0.01 -0.70 -0.06 0.00 0.00 0.00 0.00 36.38 35.64 3kxy s VAL 59 CO 0.16 -0.20 1.03 -0.83 0.00 0.00 0.00 175.10 175.26 3kxy s GLY 60 N -1.27 2.24 0.37 4.51 0.00 -1.26 -1.68 107.32 110.23 3kxy s GLY 60 Ca -0.13 0.42 0.17 0.00 0.00 0.00 0.00 44.72 45.18 3kxy s GLY 60 CO 0.05 0.73 1.78 1.19 0.00 0.00 0.00 173.10 176.85 3kxy h ILE 61 N 0.91 1.05 0.65 0.90 2.10 -1.67 -3.30 117.51 118.15 3kxy h ILE 61 Ca -0.48 -1.43 -0.03 0.00 1.08 0.00 0.00 64.86 64.01 3kxy h ILE 61 Cb 1.21 1.82 0.01 0.00 -1.09 0.00 0.00 36.82 38.77 3kxy h ILE 61 CO 0.59 0.38 -0.32 0.44 -1.08 0.00 0.00 178.15 178.15 3kxy h ASP 62 N 0.00 -0.76 0.20 2.19 3.32 -1.93 -2.27 116.42 117.16 3kxy h ASP 62 Ca -0.00 0.03 0.00 0.00 0.02 0.00 0.00 57.03 57.07 3kxy h ASP 62 Cb 0.79 0.20 0.00 0.00 0.22 0.00 0.00 39.33 40.54 3kxy h ASP 62 CO 0.05 -0.54 0.00 -0.37 -1.72 0.00 0.00 179.24 176.66 3kxy h VAL 63 N -0.89 0.00 -3.69 -1.35 -1.51 -1.99 -3.42 116.25 103.41 3kxy h VAL 63 Ca -0.09 -0.07 -0.50 0.00 -1.23 0.00 0.00 66.70 64.82 3kxy h VAL 63 Cb 0.68 0.65 -0.03 0.00 -2.13 0.00 0.00 31.29 30.46 3kxy h VAL 63 CO 0.14 0.00 0.08 -0.76 -1.23 0.00 0.00 177.57 175.80 3kxy s LEU 64 N -4.62 4.10 0.38 4.19 1.43 -0.85 -4.69 118.68 118.61 3kxy s LEU 64 Ca -0.01 1.27 -0.08 0.00 -1.03 0.00 0.00 54.13 54.28 3kxy s LEU 64 Cb 0.07 -4.00 -0.05 0.00 0.03 0.00 0.00 46.19 42.23 3kxy s LEU 64 CO 0.26 -0.17 0.70 -0.83 0.23 0.00 0.00 176.35 176.54 3kxy s GLY 65 N -2.22 1.82 0.63 -3.19 0.00 -1.26 -4.98 107.32 98.12 3kxy s GLY 65 Ca 0.53 -0.38 -0.17 0.00 0.00 0.00 0.00 44.72 44.70 3kxy s GLY 65 CO 0.18 -0.22 1.15 1.85 0.00 0.00 0.00 173.10 176.06 3kxy s GLU 66 N -3.93 2.85 0.00 2.90 2.56 -1.26 -3.15 118.70 118.67 3kxy s GLU 66 Ca 0.48 1.58 0.00 0.00 0.00 0.00 0.00 54.97 57.04 3kxy s GLU 66 Cb -0.10 -1.94 0.00 0.00 2.00 0.00 0.00 34.13 34.09 3kxy s GLU 66 CO 0.33 -1.24 0.00 0.41 -0.56 0.00 0.00 175.26 174.20 3kxy n GLY 67 N -0.02 0.64 0.06 -1.50 0.00 -1.26 -4.96 105.19 98.16 3kxy n GLY 67 Ca 0.12 -0.49 -0.07 0.00 0.00 0.00 0.00 46.02 45.57 3kxy n GLY 67 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3kxy h ILE 68 N 0.00 1.58 -0.14 -0.61 6.09 -1.96 -3.29 117.51 119.18 3kxy h ILE 68 Ca 0.00 -3.31 -0.09 0.00 -1.37 0.00 0.00 64.86 60.09 3kxy h ILE 68 Cb 0.00 2.78 -0.01 0.00 0.47 0.00 0.00 36.82 40.06 3kxy h ILE 68 CO 0.00 0.90 -0.31 -0.26 -3.07 0.00 0.00 178.15 175.41 3kxy h PHE 69 N 0.00 0.31 -0.37 2.19 0.04 -1.93 -1.15 116.94 116.03 3kxy h PHE 69 Ca -0.05 -0.07 -0.11 0.00 2.80 0.00 0.00 57.97 60.54 3kxy h PHE 69 Cb 1.81 -0.07 -0.01 0.00 2.20 0.00 0.00 35.95 39.87 3kxy h PHE 69 CO 0.00 0.56 -0.23 -0.09 -0.60 0.00 0.00 178.31 177.96 3kxy h ARG 70 N 0.24 0.73 -0.28 1.51 2.43 -1.99 -2.78 114.38 114.24 3kxy h ARG 70 Ca 0.03 -0.29 -0.11 0.00 -0.81 0.00 0.00 59.98 58.80 3kxy h ARG 70 Cb 0.68 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.18 3kxy h ARG 70 CO 0.05 0.89 -0.28 1.96 -1.51 0.00 0.00 179.97 181.09 3kxy h GLN 71 N 0.64 0.56 -0.19 0.20 4.20 -1.47 -2.14 115.11 116.91 3kxy h GLN 71 Ca 0.09 -0.23 -0.00 0.00 0.06 0.00 0.00 58.65 58.57 3kxy h GLN 71 Cb 0.72 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.47 3kxy h GLN 71 CO 0.06 0.78 0.11 -0.07 -0.67 0.00 0.00 178.83 179.03 3kxy h LEU 72 N 0.48 0.23 -1.29 1.46 3.38 -1.05 0.52 115.31 119.04 3kxy h LEU 72 Ca 0.06 -0.07 0.01 0.00 0.09 0.00 0.00 57.88 57.97 3kxy h LEU 72 Cb 0.73 -0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.39 3kxy h LEU 72 CO 0.06 0.24 0.47 0.00 0.09 0.00 0.00 178.44 179.29 3kxy h ALA 73 N 1.00 1.48 -0.53 1.53 0.00 -1.43 -0.27 119.26 121.05 3kxy h ALA 73 Ca 0.07 -0.05 -0.10 0.00 0.00 0.00 0.00 54.91 54.82 3kxy h ALA 73 Cb 0.06 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 3kxy h ALA 73 CO -0.01 0.48 -0.08 1.03 0.00 0.00 0.00 179.25 180.67 3kxy h SER 74 N 0.97 0.98 -0.37 0.00 0.87 -0.67 -2.69 113.55 112.64 3kxy h SER 74 Ca 0.26 -0.34 -0.03 0.00 -1.23 0.00 0.00 61.79 60.45 3kxy h SER 74 Cb -0.10 -0.27 -0.02 0.00 -0.44 0.00 0.00 62.40 61.57 3kxy h SER 74 CO -0.06 1.09 0.15 -0.26 -0.53 0.00 0.00 176.83 177.23 3kxy h PHE 75 N 0.86 0.61 -0.50 2.24 0.04 0.91 -2.85 116.94 118.25 3kxy h PHE 75 Ca 0.14 -0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.84 3kxy h PHE 75 Cb 0.64 -0.19 -0.02 0.00 2.20 0.00 0.00 35.95 38.57 3kxy h PHE 75 CO 0.05 0.50 0.13 -0.91 -0.60 0.00 0.00 178.31 177.47 3kxy h ASN 76 N 0.61 0.69 -0.65 2.17 2.35 -0.74 -0.17 115.58 119.84 3kxy h ASN 76 Ca 0.15 -0.11 -0.01 0.00 -0.55 0.00 0.00 56.30 55.77 3kxy h ASN 76 Cb 0.15 -0.18 -0.03 0.00 0.05 0.00 0.00 38.32 38.31 3kxy h ASN 76 CO -0.01 0.68 0.36 -0.09 -1.65 0.00 0.00 177.43 176.72 3kxy h ARG 77 N 0.73 0.92 0.00 0.81 2.43 -1.39 -0.76 114.38 117.13 3kxy h ARG 77 Ca 0.17 -0.10 0.00 0.00 -0.81 0.00 0.00 59.98 59.24 3kxy h ARG 77 Cb 0.25 -0.19 0.00 0.00 -0.42 0.00 0.00 29.97 29.62 3kxy h ARG 77 CO -0.00 0.68 -0.70 0.72 -1.51 0.00 0.00 179.97 179.16 3kxy n HIS 78 N -4.37 0.13 0.67 2.20 8.25 -0.94 -3.91 115.22 117.25 3kxy n HIS 78 Ca 0.07 0.04 0.09 0.00 -0.26 0.00 0.00 57.72 57.65 3kxy n HIS 78 Cb 0.10 -0.31 0.09 0.00 1.12 0.00 0.00 29.99 30.99 3kxy n HIS 78 CO 0.00 0.00 0.00 0.91 0.64 0.00 0.00 176.34 177.89 3kxy n TRP 79 N -1.68 0.06 0.26 4.41 8.01 -0.12 -4.29 117.44 124.08 3kxy n TRP 79 Ca 0.04 -0.04 0.10 0.00 -1.31 0.00 0.00 57.50 56.30 3kxy n TRP 79 Cb 0.37 -0.00 0.50 0.00 -2.01 0.00 0.00 31.31 30.16 3kxy n TRP 79 CO 0.00 0.00 0.00 1.58 -1.01 0.00 0.00 177.69 178.26 3kxy n HIS 80 N 1.02 0.68 0.11 -5.99 -0.00 -0.32 -1.50 115.22 109.21 3kxy n HIS 80 Ca 0.11 0.31 -0.02 0.00 0.46 0.00 0.00 57.72 58.59 3kxy n HIS 80 Cb 0.46 -1.00 -0.03 0.00 -0.12 0.00 0.00 29.99 29.30 3kxy n HIS 80 CO 0.00 0.00 0.00 -0.09 0.46 0.00 0.00 176.34 176.71 3kxy h ARG 81 N 0.00 0.00 -0.52 1.57 2.43 -1.85 -3.30 114.38 112.71 3kxy h ARG 81 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3kxy h ARG 81 Cb 0.15 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.70 3kxy h ARG 81 CO 0.00 0.72 0.00 1.19 -1.51 0.00 0.00 179.97 180.37 3kxy n PHE 82 N -3.30 0.70 -3.31 2.20 3.72 -0.56 -4.92 117.46 111.97 3kxy n PHE 82 Ca 0.01 -0.35 -0.22 0.00 -0.05 0.00 0.00 57.45 56.84 3kxy n PHE 82 Cb 0.82 0.00 0.06 0.00 -0.94 0.00 0.00 39.48 39.41 3kxy n PHE 82 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 3kxy n ASP 83 N 1.20 -6.08 -3.97 4.37 2.03 -1.23 -5.00 116.55 107.87 3kxy n ASP 83 Ca 0.19 -0.41 -0.09 0.00 0.52 0.00 0.00 54.79 55.00 3kxy n ASP 83 Cb 0.50 -4.78 -0.10 0.00 -0.72 0.00 0.00 41.12 36.03 3kxy n ASP 83 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3kxy s LEU 84 N -6.73 2.03 0.13 -2.67 1.43 -1.23 -4.79 118.68 106.85 3kxy s LEU 84 Ca 0.45 -0.63 -0.17 0.00 -1.03 0.00 0.00 54.13 52.75 3kxy s LEU 84 Cb -0.20 0.42 0.04 0.00 0.03 0.00 0.00 46.19 46.49 3kxy s LEU 84 CO 0.56 -0.49 0.44 -1.38 0.23 0.00 0.00 176.35 175.70 3kxy s HIS 85 N -2.67 -0.26 0.36 0.29 -3.43 -1.23 -4.19 115.29 104.15 3kxy s HIS 85 Ca -0.04 -0.02 -0.00 0.00 -0.80 0.00 0.00 55.06 54.19 3kxy s HIS 85 Cb -0.01 0.31 -0.03 0.00 -1.43 0.00 0.00 32.58 31.41 3kxy s HIS 85 CO -0.05 -0.72 0.58 -0.06 -2.00 0.00 0.00 174.74 172.49 3kxy s PHE 86 N -3.71 3.51 0.38 0.38 0.40 -1.26 -1.58 117.98 116.10 3kxy s PHE 86 Ca 0.02 0.41 -0.16 0.00 -0.60 0.00 0.00 56.93 56.61 3kxy s PHE 86 Cb 0.01 -1.95 0.05 0.00 0.51 0.00 0.00 43.02 41.65 3kxy s PHE 86 CO -0.12 0.08 0.78 0.20 0.70 0.00 0.00 175.22 176.86 3kxy s GLY 87 N -4.02 0.36 0.01 4.36 0.00 -0.68 -4.93 107.32 102.42 3kxy s GLY 87 Ca 0.41 -0.74 0.03 0.00 0.00 0.00 0.00 44.72 44.43 3kxy s GLY 87 CO 0.37 -0.31 -0.10 -0.12 0.00 0.00 0.00 173.10 172.94 3kxy s PHE 88 N -2.42 0.88 -0.40 1.90 5.36 -1.26 -1.76 117.98 120.27 3kxy s PHE 88 Ca 0.15 -0.26 -0.04 0.00 -0.96 0.00 0.00 56.93 55.82 3kxy s PHE 88 Cb -0.05 -0.55 0.10 0.00 -0.34 0.00 0.00 43.02 42.18 3kxy s PHE 88 CO 0.11 -0.01 0.20 0.34 -1.46 0.00 0.00 175.22 174.40 3kxy s ASP 89 N -0.69 5.31 0.54 6.13 -1.08 -1.16 -4.97 116.67 120.75 3kxy s ASP 89 Ca 0.01 -1.87 0.28 0.00 -0.52 0.00 0.00 52.55 50.45 3kxy s ASP 89 Cb -0.06 -1.85 1.44 0.00 -1.46 0.00 0.00 42.92 41.00 3kxy s ASP 89 CO 0.00 -0.53 1.95 -0.33 0.52 0.00 0.00 175.17 176.79 3kxy h GLU 90 N 8.13 0.00 0.15 4.34 4.39 -1.97 0.33 114.58 129.94 3kxy h GLU 90 Ca -0.16 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.53 3kxy h GLU 90 Cb 1.06 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.71 3kxy h GLU 90 CO 0.70 0.00 -0.07 -0.07 -1.16 0.00 0.00 179.01 178.41 3kxy h LEU 91 N 0.00 -0.17 0.00 1.33 3.38 -1.99 -3.34 115.31 114.53 3kxy h LEU 91 Ca 0.29 -0.38 0.00 0.00 0.09 0.00 0.00 57.88 57.89 3kxy h LEU 91 Cb 1.22 0.04 0.00 0.00 0.09 0.00 0.00 40.66 42.02 3kxy h LEU 91 CO -0.00 0.36 -0.77 0.35 0.09 0.00 0.00 178.44 178.47 3kxy n THR 92 N -4.93 0.11 -3.38 0.22 -2.24 -1.05 -4.98 114.28 98.03 3kxy n THR 92 Ca -0.08 -0.13 -0.18 0.00 -2.27 0.00 0.00 64.05 61.39 3kxy n THR 92 Cb 0.27 0.27 0.08 0.00 -2.10 0.00 0.00 70.33 68.85 3kxy n THR 92 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kxy n GLY 93 N 1.43 -0.33 3.10 3.38 0.00 0.11 -4.91 105.19 107.98 3kxy n GLY 93 Ca 0.04 0.10 -0.30 0.00 0.00 0.00 0.00 46.02 45.85 3kxy n GLY 93 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kxy s LYS 94 N -5.70 2.59 0.28 1.61 -0.14 -1.23 -1.66 119.74 115.49 3kxy s LYS 94 Ca 0.27 -0.69 -0.29 0.00 -1.36 0.00 0.00 55.97 53.89 3kxy s LYS 94 Cb -0.12 -2.16 -0.10 0.00 -1.68 0.00 0.00 37.83 33.77 3kxy s LYS 94 CO 0.65 -0.06 1.30 0.08 -0.76 0.00 0.00 175.35 176.56 3kxy s VAL 95 N 0.97 2.92 0.05 3.17 1.01 -0.68 -2.97 120.40 124.88 3kxy s VAL 95 Ca -0.05 0.86 0.01 0.00 0.00 0.00 0.00 61.98 62.79 3kxy s VAL 95 Cb -0.15 -3.54 -0.03 0.00 0.00 0.00 0.00 36.38 32.65 3kxy s VAL 95 CO -0.03 0.17 -0.05 -1.10 0.00 0.00 0.00 175.10 174.09 3kxy s GLN 96 N -1.11 0.58 -0.19 2.72 -0.21 -0.72 -1.22 119.66 119.50 3kxy s GLN 96 Ca 0.52 -0.98 -0.08 0.00 0.02 0.00 0.00 55.36 54.85 3kxy s GLN 96 Cb -0.38 -0.08 -0.04 0.00 1.00 0.00 0.00 33.01 33.51 3kxy s GLN 96 CO 0.46 -0.02 0.07 -0.51 -2.12 0.00 0.00 175.29 173.17 3kxy s LEU 97 N -2.22 3.84 -0.04 2.90 1.43 -0.10 -1.69 118.68 122.79 3kxy s LEU 97 Ca -0.02 0.08 0.04 0.00 -1.03 0.00 0.00 54.13 53.20 3kxy s LEU 97 Cb -0.02 -1.98 -0.03 0.00 0.03 0.00 0.00 46.19 44.20 3kxy s LEU 97 CO -0.03 0.16 -0.15 -0.31 0.23 0.00 0.00 176.35 176.25 3kxy s TYR 98 N 0.45 2.68 0.02 0.29 2.02 -0.61 -1.30 117.35 120.89 3kxy s TYR 98 Ca 0.04 -0.18 -0.03 0.00 -0.37 0.00 0.00 57.07 56.53 3kxy s TYR 98 Cb -0.12 -1.61 -0.01 0.00 -0.40 0.00 0.00 41.96 39.81 3kxy s TYR 98 CO 0.00 0.18 0.05 0.00 -1.57 0.00 0.00 175.55 174.21 3kxy s ALA 99 N -0.74 -0.00 0.02 3.71 0.00 -0.59 -3.56 121.76 120.60 3kxy s ALA 99 Ca 0.12 -0.52 0.01 0.00 0.00 0.00 0.00 51.96 51.56 3kxy s ALA 99 Cb -0.11 0.18 -0.02 0.00 0.00 0.00 0.00 23.12 23.18 3kxy s ALA 99 CO 0.01 -0.23 -0.04 1.14 0.00 0.00 0.00 175.76 176.63 3kxy s GLN 100 N -1.97 0.33 -0.27 0.00 -2.07 -1.26 0.11 119.66 114.53 3kxy s GLN 100 Ca -0.11 -0.51 0.03 0.00 -1.82 0.00 0.00 55.36 52.95 3kxy s GLN 100 Cb -0.05 -0.06 0.07 0.00 -1.09 0.00 0.00 33.01 31.87 3kxy s GLN 100 CO -0.02 0.00 -0.08 0.42 -1.32 0.00 0.00 175.29 174.29 3kxy s ILE 101 N -1.07 2.11 0.52 3.63 1.01 0.17 -4.98 121.20 122.59 3kxy s ILE 101 Ca -0.10 -1.68 -0.22 0.00 0.00 0.00 0.00 60.65 58.65 3kxy s ILE 101 Cb -0.08 -2.27 -0.05 0.00 0.01 0.00 0.00 42.46 40.07 3kxy s ILE 101 CO -0.00 -0.11 1.29 -0.76 0.00 0.00 0.00 174.94 175.35 3kxy s LEU 102 N 1.11 3.89 0.64 2.97 1.43 -1.26 -1.38 118.68 126.08 3kxy s LEU 102 Ca -0.06 2.60 0.32 0.00 -1.03 0.00 0.00 54.13 55.95 3kxy s LEU 102 Cb -0.20 -4.29 1.72 0.00 0.03 0.00 0.00 46.19 43.45 3kxy s LEU 102 CO -0.06 -1.37 1.96 0.00 0.23 0.00 0.00 176.35 177.11 3kxy h ALA 103 N 1.60 1.26 -0.08 4.21 0.00 -1.76 -1.38 119.26 123.11 3kxy h ALA 103 Ca -0.50 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.40 3kxy h ALA 103 Cb 1.28 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.07 3kxy h ALA 103 CO 0.58 -0.26 0.02 0.00 0.00 0.00 0.00 179.25 179.58 3kxy h ALA 104 N 1.46 0.11 -0.61 0.00 0.00 -1.89 -3.20 119.26 115.13 3kxy h ALA 104 Ca 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.77 3kxy h ALA 104 Cb 0.54 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.29 3kxy h ALA 104 CO 0.00 -0.26 0.00 1.04 0.00 0.00 0.00 179.25 180.03 3kxy n GLN 105 N -4.89 3.63 -2.49 0.00 3.00 -0.54 -4.93 117.38 111.16 3kxy n GLN 105 Ca -0.06 -2.69 -0.42 0.00 -0.01 0.00 0.00 57.00 53.81 3kxy n GLN 105 Cb 0.16 -1.88 -0.02 0.00 0.00 0.00 0.00 30.24 28.49 3kxy n GLN 105 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.06 175.89 3kxy s LEU 106 N -1.80 3.48 0.22 1.08 2.96 -1.10 -4.75 118.68 118.78 3kxy s LEU 106 Ca 0.48 0.32 0.00 0.00 -0.22 0.00 0.00 54.13 54.71 3kxy s LEU 106 Cb 0.31 -3.24 -0.04 0.00 0.50 0.00 0.00 46.19 43.72 3kxy s LEU 106 CO 0.23 -1.51 0.14 0.42 -1.32 0.00 0.00 176.35 174.30 3kxy s THR 107 N 5.29 0.08 0.24 3.68 -4.23 -1.26 -5.02 115.64 114.42 3kxy s THR 107 Ca 0.49 -2.00 -0.05 0.00 -1.18 0.00 0.00 61.69 58.95 3kxy s THR 107 Cb -0.09 -2.52 0.17 0.00 1.34 0.00 0.00 72.50 71.40 3kxy s THR 107 CO 0.27 0.00 1.82 0.25 -0.54 0.00 0.00 174.62 176.42 3kxy h LEU 108 N 2.54 1.00 -0.28 4.79 5.85 -1.96 -0.17 115.31 127.08 3kxy h LEU 108 Ca -0.35 -0.14 -0.21 0.00 0.84 0.00 0.00 57.88 58.02 3kxy h LEU 108 Cb 1.25 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 42.02 3kxy h LEU 108 CO 0.53 0.88 -0.82 -0.08 -0.34 0.00 0.00 178.44 178.61 3kxy h GLU 109 N 1.07 0.46 -0.32 1.25 4.57 -1.97 -2.49 114.58 117.14 3kxy h GLU 109 Ca 0.25 -0.42 -0.08 0.00 -1.18 0.00 0.00 59.36 57.93 3kxy h GLU 109 Cb 0.19 0.10 -0.01 0.00 -0.16 0.00 0.00 28.75 28.87 3kxy h GLU 109 CO -0.02 1.06 -0.12 0.00 -1.18 0.00 0.00 179.01 178.75 3kxy h PHE 111 N 0.42 0.13 -0.54 0.00 3.57 -1.02 -0.51 116.94 118.99 3kxy h PHE 111 Ca 0.08 0.01 -0.11 0.00 3.53 0.00 0.00 57.97 61.48 3kxy h PHE 111 Cb 0.63 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.33 3kxy h PHE 111 CO 0.06 0.07 -0.10 0.93 -2.23 0.00 0.00 178.31 177.03 3kxy h GLU 112 N 0.18 1.01 -0.63 1.11 5.08 -1.44 -0.35 114.58 119.53 3kxy h GLU 112 Ca 0.09 -0.37 -0.09 0.00 -1.00 0.00 0.00 59.36 58.00 3kxy h GLU 112 Cb 0.06 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 3kxy h GLU 112 CO -0.10 1.05 0.05 0.00 -1.00 0.00 0.00 179.01 179.01 3kxy h ALA 113 N 0.97 0.89 -0.33 3.43 0.00 -1.10 0.11 119.26 123.24 3kxy h ALA 113 Ca 0.14 -0.29 -0.15 0.00 0.00 0.00 0.00 54.91 54.61 3kxy h ALA 113 Cb 0.66 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 3kxy h ALA 113 CO 0.05 0.67 -0.39 1.15 0.00 0.00 0.00 179.25 180.73 3kxy h THR 114 N 1.00 1.28 -0.38 0.00 2.02 -0.95 -2.22 112.91 113.66 3kxy h THR 114 Ca 0.19 -1.56 -0.15 0.00 0.77 0.00 0.00 66.41 65.65 3kxy h THR 114 Cb 0.50 1.44 -0.01 0.00 -1.74 0.00 0.00 68.15 68.34 3kxy h THR 114 CO 0.02 0.51 -0.36 0.25 0.37 0.00 0.00 175.52 176.31 3kxy h LEU 115 N 0.64 0.96 -0.89 2.58 5.85 -0.82 -1.77 115.31 121.86 3kxy h LEU 115 Ca 0.05 -0.43 -0.08 0.00 0.84 0.00 0.00 57.88 58.27 3kxy h LEU 115 Cb 0.94 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.68 3kxy h LEU 115 CO 0.09 1.21 0.00 0.00 -0.34 0.00 0.00 178.44 179.40 3kxy h ALA 116 N 0.83 1.08 0.04 1.25 0.00 -0.75 -1.91 119.26 119.80 3kxy h ALA 116 Ca 0.07 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 3kxy h ALA 116 Cb 0.95 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.54 3kxy h ALA 116 CO 0.09 0.58 -0.02 -0.97 0.00 0.00 0.00 179.25 178.93 3kxy h ASN 117 N 0.76 -0.04 -0.58 0.00 -1.24 -1.27 -2.19 115.58 111.02 3kxy h ASN 117 Ca 0.15 -0.35 0.10 0.00 0.71 0.00 0.00 56.30 56.90 3kxy h ASN 117 Cb 0.46 0.01 -0.08 0.00 0.73 0.00 0.00 38.32 39.45 3kxy h ASN 117 CO 0.02 0.33 0.16 0.25 -1.29 0.00 0.00 177.43 176.91 3kxy h LEU 118 N -0.43 0.10 -1.27 0.34 5.85 -1.23 -0.90 115.31 117.77 3kxy h LEU 118 Ca -0.01 0.09 -0.04 0.00 0.84 0.00 0.00 57.88 58.77 3kxy h LEU 118 Cb 0.39 0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.51 3kxy h LEU 118 CO 0.01 0.07 0.10 -0.07 -0.34 0.00 0.00 178.44 178.20 3kxy h LEU 119 N 0.31 0.55 -0.18 2.25 3.38 -1.32 -0.83 115.31 119.47 3kxy h LEU 119 Ca 0.29 -0.08 -0.03 0.00 0.09 0.00 0.00 57.88 58.15 3kxy h LEU 119 Cb 0.40 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 3kxy h LEU 119 CO -0.34 0.55 -0.02 0.44 0.09 0.00 0.00 178.44 179.16 3kxy h ASP 120 N 0.59 0.33 -0.13 -0.43 3.32 -0.53 -1.74 116.42 117.84 3kxy h ASP 120 Ca 0.14 -0.34 -0.21 0.00 0.02 0.00 0.00 57.03 56.64 3kxy h ASP 120 Cb 0.23 -0.09 0.01 0.00 0.22 0.00 0.00 39.33 39.70 3kxy h ASP 120 CO -0.00 0.59 -0.74 0.45 -1.72 0.00 0.00 179.24 177.82 3kxy h HIS 121 N 0.07 1.00 -0.92 4.55 3.86 -1.24 -1.99 115.15 120.49 3kxy h HIS 121 Ca 0.05 -0.45 0.02 0.00 -1.16 0.00 0.00 60.37 58.83 3kxy h HIS 121 Cb 0.43 -0.15 -0.05 0.00 1.06 0.00 0.00 27.41 28.70 3kxy h HIS 121 CO 0.04 1.28 0.60 0.00 0.86 0.00 0.00 177.93 180.71 3kxy h ALA 122 N 0.52 1.18 0.00 2.45 0.00 -1.21 -0.56 119.26 121.65 3kxy h ALA 122 Ca -0.06 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.74 3kxy h ALA 122 Cb 1.38 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 3kxy h ALA 122 CO 0.15 0.52 -0.31 1.49 0.00 0.00 0.00 179.25 181.11 3kxy h GLU 123 N 1.21 0.00 -0.02 0.00 4.81 -1.27 -2.35 114.58 116.96 3kxy h GLU 123 Ca 0.35 0.00 -0.20 0.00 -0.13 0.00 0.00 59.36 59.37 3kxy h GLU 123 Cb -0.09 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.29 3kxy h GLU 123 CO -0.09 0.31 -0.86 0.35 -0.73 0.00 0.00 179.01 177.99 3kxy h PHE 124 N 0.00 0.49 0.00 0.92 3.57 -0.36 -3.30 116.94 118.25 3kxy h PHE 124 Ca -0.00 -0.25 -0.23 0.00 3.53 0.00 0.00 57.97 61.02 3kxy h PHE 124 Cb 0.66 -0.06 -0.04 0.00 2.79 0.00 0.00 35.95 39.30 3kxy h PHE 124 CO 0.00 1.04 -1.20 -1.49 -2.23 0.00 0.00 178.31 174.43 3kxy h TRP 125 N 0.20 0.00 0.00 0.41 4.06 -1.07 -3.23 115.95 116.32 3kxy h TRP 125 Ca -0.05 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.90 3kxy h TRP 125 Cb 1.47 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.63 3kxy h TRP 125 CO 0.04 0.96 0.00 1.96 -3.56 0.00 0.00 178.44 177.85 3kxy h GLN 126 N 0.00 0.00 0.00 0.49 4.20 -1.50 0.07 115.11 118.37 3kxy h GLN 126 Ca -0.10 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.61 3kxy h GLN 126 Cb 1.82 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.60 3kxy h GLN 126 CO 0.11 0.00 -0.86 0.54 -0.67 0.00 0.00 178.83 177.94 3kxy n ARG 127 N -2.74 0.01 -0.09 1.46 1.74 -1.22 -4.15 116.66 111.66 3kxy n ARG 127 Ca -0.02 -0.00 0.04 0.00 -0.77 0.00 0.00 57.85 57.10 3kxy n ARG 127 Cb 0.06 -1.50 0.09 0.00 -1.02 0.00 0.00 32.46 30.08 3kxy n ARG 127 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 3kxy n LEU 128 N -1.51 2.44 -3.63 0.55 4.77 -0.06 -4.95 117.00 114.61 3kxy n LEU 128 Ca 0.04 -2.38 -0.23 0.00 -0.03 0.00 0.00 56.01 53.41 3kxy n LEU 128 Cb 0.33 -0.21 -0.17 0.00 -2.33 0.00 0.00 43.42 41.05 3kxy n LEU 128 CO 0.41 0.61 -0.32 -0.76 -1.33 0.00 0.00 177.39 176.00 3kxy s LEU 129 N -1.67 0.22 0.00 2.23 1.43 -0.77 -5.06 118.68 115.06 3kxy s LEU 129 Ca 0.16 -0.28 0.22 0.00 -1.03 0.00 0.00 54.13 53.21 3kxy s LEU 129 Cb 0.13 -0.14 1.34 0.00 0.03 0.00 0.00 46.19 47.55 3kxy s LEU 129 CO 0.04 -0.31 1.71 -2.65 0.23 0.00 0.00 176.35 175.38