#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 4.94 0.20 7.83 3.84 -1.26 -5.00 116.67 127.23 3kxy s ASP 2 Ca 0.00 0.76 0.03 0.00 -0.00 0.00 0.00 52.55 53.34 3kxy s ASP 2 Cb 0.00 -1.43 0.12 0.00 -1.38 0.00 0.00 42.92 40.23 3kxy s ASP 2 CO 0.00 -1.58 1.47 0.25 -0.00 0.00 0.00 175.17 175.31 3kxy h LEU 3 N -0.73 0.29 -0.97 2.11 5.85 -2.00 -3.20 115.31 116.66 3kxy h LEU 3 Ca -0.45 -0.19 0.01 0.00 0.84 0.00 0.00 57.88 58.08 3kxy h LEU 3 Cb 1.30 -0.08 -0.05 0.00 0.37 0.00 0.00 40.66 42.20 3kxy h LEU 3 CO 0.63 0.92 0.63 0.74 -0.34 0.00 0.00 178.44 181.02 3kxy h THR 4 N 0.16 1.25 -0.22 1.05 2.02 -2.00 -1.59 112.91 113.59 3kxy h THR 4 Ca -0.02 -0.48 -0.13 0.00 0.77 0.00 0.00 66.41 66.54 3kxy h THR 4 Cb 1.29 -0.16 -0.01 0.00 -1.74 0.00 0.00 68.15 67.53 3kxy h THR 4 CO 0.11 0.25 -0.42 -1.28 0.37 0.00 0.00 175.52 174.55 3kxy h SER 5 N 1.32 0.56 -0.07 4.18 0.87 -1.96 -2.23 113.55 116.21 3kxy h SER 5 Ca 0.35 -0.25 -0.13 0.00 -1.23 0.00 0.00 61.79 60.53 3kxy h SER 5 Cb -0.13 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 61.66 3kxy h SER 5 CO -0.07 0.91 -0.40 0.11 -0.53 0.00 0.00 176.83 176.85 3kxy h LYS 6 N 0.43 0.59 -0.35 2.24 1.57 -1.44 -2.24 116.57 117.37 3kxy h LYS 6 Ca 0.03 -0.30 -0.16 0.00 -1.87 0.00 0.00 60.65 58.35 3kxy h LYS 6 Cb 0.92 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.23 3kxy h LYS 6 CO 0.08 0.89 -0.43 0.28 -0.57 0.00 0.00 179.45 179.70 3kxy h VAL 7 N 0.49 1.28 -0.51 0.50 2.07 -1.18 -2.15 116.25 116.74 3kxy h VAL 7 Ca 0.04 -1.60 -0.01 0.00 0.82 0.00 0.00 66.70 65.94 3kxy h VAL 7 Cb 0.90 1.46 -0.02 0.00 -1.52 0.00 0.00 31.29 32.11 3kxy h VAL 7 CO 0.08 0.53 0.27 0.78 0.02 0.00 0.00 177.57 179.25 3kxy h ASN 8 N 0.71 0.65 -0.42 0.57 2.35 -1.33 0.33 115.58 118.44 3kxy h ASN 8 Ca 0.05 -0.11 0.06 0.00 -0.55 0.00 0.00 56.30 55.75 3kxy h ASN 8 Cb 1.01 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 39.20 3kxy h ASN 8 CO 0.10 0.57 0.29 -0.09 -1.65 0.00 0.00 177.43 176.65 3kxy h ARG 9 N 0.68 0.30 0.06 0.81 9.65 -1.33 0.11 114.38 124.66 3kxy h ARG 9 Ca 0.18 -0.02 -0.00 0.00 -1.10 0.00 0.00 59.98 59.04 3kxy h ARG 9 Cb 0.08 -0.07 0.00 0.00 -1.39 0.00 0.00 29.97 28.59 3kxy h ARG 9 CO -0.03 0.20 -0.03 1.25 2.80 0.00 0.00 179.97 184.17 3kxy h LEU 10 N 0.31 -0.07 -1.86 3.80 5.85 -0.57 -2.99 115.31 119.79 3kxy h LEU 10 Ca 0.19 -0.57 -0.03 0.00 0.84 0.00 0.00 57.88 58.31 3kxy h LEU 10 Cb 0.34 0.02 -0.00 0.00 0.37 0.00 0.00 40.66 41.38 3kxy h LEU 10 CO -0.04 0.60 -0.13 -0.07 -0.34 0.00 0.00 178.44 178.46 3kxy h LEU 11 N -0.81 0.00 -0.40 2.25 3.38 -0.12 -1.59 115.31 118.03 3kxy h LEU 11 Ca -0.01 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 57.79 3kxy h LEU 11 Cb 0.63 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.38 3kxy h LEU 11 CO 0.01 0.13 -0.47 0.00 0.09 0.00 0.00 178.44 178.20 3kxy h ALA 12 N 1.87 0.58 0.00 1.53 0.00 -0.84 -0.99 119.26 121.40 3kxy h ALA 12 Ca -0.00 -0.48 -0.12 0.00 0.00 0.00 0.00 54.91 54.30 3kxy h ALA 12 Cb 0.27 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 3kxy h ALA 12 CO 0.02 0.68 -0.59 1.49 0.00 0.00 0.00 179.25 180.84 3kxy h GLU 13 N 0.66 0.00 -0.20 0.00 4.81 -1.26 -2.54 114.58 116.05 3kxy h GLU 13 Ca 0.04 0.00 -0.07 0.00 -0.13 0.00 0.00 59.36 59.19 3kxy h GLU 13 Cb 1.05 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.43 3kxy h GLU 13 CO 0.11 0.59 -0.16 0.35 -0.73 0.00 0.00 179.01 179.16 3kxy h PHE 14 N 0.00 0.55 -0.87 0.92 3.57 -1.15 -2.87 116.94 117.09 3kxy h PHE 14 Ca -0.01 -0.15 0.01 0.00 3.53 0.00 0.00 57.97 61.35 3kxy h PHE 14 Cb 1.16 -0.12 -0.04 0.00 2.79 0.00 0.00 35.95 39.73 3kxy h PHE 14 CO 0.00 0.80 0.57 0.00 -2.23 0.00 0.00 178.31 177.45 3kxy h ALA 15 N 0.66 1.36 -0.07 2.41 0.00 -1.11 -1.89 119.26 120.61 3kxy h ALA 15 Ca 0.04 -0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 3kxy h ALA 15 Cb 0.69 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 3kxy h ALA 15 CO 0.04 0.59 -0.23 0.78 0.00 0.00 0.00 179.25 180.42 3kxy h GLY 16 N 1.19 0.13 1.16 0.00 0.00 -1.42 0.26 103.07 104.39 3kxy h GLY 16 Ca 0.32 -0.09 -0.32 0.00 0.00 0.00 0.00 47.33 47.24 3kxy h GLY 16 CO -0.07 0.08 -1.39 3.21 0.00 0.00 0.00 176.54 178.38 3kxy h ARG 17 N 0.11 0.51 0.00 4.80 3.08 -1.14 -3.35 114.38 118.39 3kxy h ARG 17 Ca 0.02 -0.87 -0.11 0.00 0.07 0.00 0.00 59.98 59.09 3kxy h ARG 17 Cb 0.48 0.32 -0.02 0.00 0.08 0.00 0.00 29.97 30.84 3kxy h ARG 17 CO 0.03 1.42 -0.67 -0.84 -1.07 0.00 0.00 179.97 178.83 3kxy h ILE 18 N 0.07 0.78 0.00 2.04 3.07 -1.34 -3.48 117.51 118.65 3kxy h ILE 18 Ca -0.24 -2.15 0.00 0.00 1.55 0.00 0.00 64.86 64.02 3kxy h ILE 18 Cb 2.09 2.33 0.00 0.00 -0.27 0.00 0.00 36.82 40.98 3kxy h ILE 18 CO 0.26 0.44 0.00 0.61 -1.05 0.00 0.00 178.15 178.41 3kxy n GLY 19 N 1.25 2.00 3.79 0.16 0.00 -0.44 -5.10 105.19 106.86 3kxy n GLY 19 Ca -0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 3.94 0.17 0.99 1.43 0.77 -5.03 118.68 120.96 3kxy s LEU 20 Ca 0.00 0.16 -0.13 0.00 -1.03 0.00 0.00 54.13 53.13 3kxy s LEU 20 Cb 0.00 -2.32 0.07 0.00 0.03 0.00 0.00 46.19 43.96 3kxy s LEU 20 CO 0.00 0.26 1.76 1.55 0.23 0.00 0.00 176.35 180.15 3kxy h PRO 21 N 4.01 0.80 -3.06 1.29 0.13 -1.99 -3.35 132.00 129.83 3kxy h PRO 21 Ca -0.49 -0.11 -0.05 0.00 -0.87 0.00 0.00 66.00 64.48 3kxy h PRO 21 Cb 1.18 -0.15 -0.14 0.00 0.13 0.00 0.00 31.00 32.02 3kxy h PRO 21 CO 0.63 0.65 0.02 -1.12 -0.23 0.00 0.00 178.00 177.95 3kxy s SER 22 N -5.93 -0.38 -0.26 1.44 0.01 -1.26 -4.90 113.70 102.41 3kxy s SER 22 Ca -0.13 -0.05 -0.04 0.00 1.31 0.00 0.00 55.95 57.04 3kxy s SER 22 Cb 0.12 0.50 0.14 0.00 0.21 0.00 0.00 66.02 67.00 3kxy s SER 22 CO 0.77 -0.81 0.48 -0.22 0.41 0.00 0.00 173.24 173.87 3kxy s LEU 23 N -2.44 -0.93 0.02 2.44 2.96 -1.26 -4.99 118.68 114.49 3kxy s LEU 23 Ca -0.01 0.71 -0.04 0.00 -0.22 0.00 0.00 54.13 54.58 3kxy s LEU 23 Cb 0.00 1.62 -0.01 0.00 0.50 0.00 0.00 46.19 48.30 3kxy s LEU 23 CO -0.08 -0.27 0.05 -0.94 -1.32 0.00 0.00 176.35 173.80 3kxy s SER 24 N 2.70 0.19 0.22 3.68 1.04 -1.26 -3.70 113.70 116.56 3kxy s SER 24 Ca 0.11 -0.48 -0.30 0.00 0.48 0.00 0.00 55.95 55.76 3kxy s SER 24 Cb -0.14 0.17 -0.09 0.00 0.10 0.00 0.00 66.02 66.06 3kxy s SER 24 CO -0.17 -0.41 1.18 -0.76 0.98 0.00 0.00 173.24 174.06 3kxy s LEU 25 N -1.76 4.48 0.00 2.42 1.43 -1.26 -4.68 118.68 119.30 3kxy s LEU 25 Ca -0.10 2.27 0.00 0.00 -1.03 0.00 0.00 54.13 55.26 3kxy s LEU 25 Cb -0.05 -3.61 0.00 0.00 0.03 0.00 0.00 46.19 42.55 3kxy s LEU 25 CO -0.02 -0.32 0.00 -0.90 0.23 0.00 0.00 176.35 175.34 3kxy n ASP 26 N 2.06 -0.20 0.14 2.29 5.68 -0.16 -4.72 116.55 121.63 3kxy n ASP 26 Ca 0.03 -0.26 0.06 0.00 -0.50 0.00 0.00 54.79 54.11 3kxy n ASP 26 Cb 0.45 0.00 0.53 0.00 -1.14 0.00 0.00 41.12 40.96 3kxy n ASP 26 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 3kxy h GLU 27 N 0.00 0.26 -0.61 0.11 3.07 -1.96 -0.83 114.58 114.61 3kxy h GLU 27 Ca 0.00 -0.02 0.00 0.00 -0.50 0.00 0.00 59.36 58.84 3kxy h GLU 27 Cb 0.00 -0.06 0.00 0.00 -0.84 0.00 0.00 28.75 27.85 3kxy h GLU 27 CO 0.00 0.18 0.00 0.39 -1.40 0.00 0.00 179.01 178.18 3kxy n GLU 28 N -4.50 2.84 -3.25 2.33 4.71 -1.26 -4.92 120.64 116.58 3kxy n GLU 28 Ca -0.00 -2.24 -0.17 0.00 -0.01 0.00 0.00 57.16 54.75 3kxy n GLU 28 Cb 0.08 -1.63 0.06 0.00 -1.01 0.00 0.00 31.44 28.94 3kxy n GLU 28 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 3kxy n GLY 29 N 1.19 -0.14 3.28 0.62 0.00 -0.32 -4.72 105.19 105.11 3kxy n GLY 29 Ca 0.20 -0.01 -0.27 0.00 0.00 0.00 0.00 46.02 45.95 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 -5.79 1.54 0.08 1.61 -1.94 -1.26 -1.68 119.30 111.87 3kxy s MET 30 Ca 0.35 -0.98 0.02 0.00 -1.71 0.00 0.00 55.69 53.37 3kxy s MET 30 Cb -0.15 -1.67 -0.04 0.00 2.01 0.00 0.00 34.83 34.98 3kxy s MET 30 CO 0.53 0.43 -0.07 0.00 -0.01 0.00 0.00 175.02 175.90 3kxy s ALA 31 N -0.78 0.86 0.00 3.03 0.00 -0.70 -0.99 121.76 123.18 3kxy s ALA 31 Ca 0.09 -1.17 -0.00 0.00 0.00 0.00 0.00 51.96 50.88 3kxy s ALA 31 Cb -0.09 0.12 -0.00 0.00 0.00 0.00 0.00 23.12 23.15 3kxy s ALA 31 CO 0.02 -0.16 -0.00 0.45 0.00 0.00 0.00 175.76 176.06 3kxy s SER 32 N -2.58 0.04 0.10 0.00 0.15 -1.26 0.21 113.70 110.36 3kxy s SER 32 Ca 0.05 -0.08 0.02 0.00 0.70 0.00 0.00 55.95 56.64 3kxy s SER 32 Cb 0.00 0.02 -0.04 0.00 -1.71 0.00 0.00 66.02 64.29 3kxy s SER 32 CO -0.03 -0.05 -0.07 -0.76 1.20 0.00 0.00 173.24 173.53 3kxy s LEU 33 N -0.23 2.49 -0.13 3.45 1.43 0.12 -4.99 118.68 120.81 3kxy s LEU 33 Ca -0.03 -0.96 -0.01 0.00 -1.03 0.00 0.00 54.13 52.10 3kxy s LEU 33 Cb -0.02 -0.11 0.04 0.00 0.03 0.00 0.00 46.19 46.13 3kxy s LEU 33 CO -0.00 -0.42 -0.02 -0.22 0.23 0.00 0.00 176.35 175.91 3kxy s LEU 34 N -2.90 1.10 -0.23 1.79 2.96 -1.26 -0.84 118.68 119.30 3kxy s LEU 34 Ca 0.10 -0.42 -0.09 0.00 -0.22 0.00 0.00 54.13 53.49 3kxy s LEU 34 Cb 0.03 -0.69 -0.05 0.00 0.50 0.00 0.00 46.19 45.99 3kxy s LEU 34 CO -0.04 -0.19 0.13 -0.36 -1.32 0.00 0.00 176.35 174.56 3kxy s PHE 35 N 1.80 3.27 -1.74 5.38 0.40 0.35 -4.38 117.98 123.06 3kxy s PHE 35 Ca 0.03 0.11 0.00 0.00 -0.60 0.00 0.00 56.93 56.47 3kxy s PHE 35 Cb -0.14 -2.22 0.00 0.00 0.51 0.00 0.00 43.02 41.17 3kxy s PHE 35 CO -0.07 0.03 0.00 -0.25 0.70 0.00 0.00 175.22 175.63 3kxy n ASP 36 N 4.19 -5.22 -2.61 1.36 8.00 -1.26 -1.85 116.55 119.16 3kxy n ASP 36 Ca -0.15 0.19 -0.15 0.00 0.71 0.00 0.00 54.79 55.39 3kxy n ASP 36 Cb 0.52 -4.47 -0.00 0.00 -0.02 0.00 0.00 41.12 37.15 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 -2.53 0.11 -1.24 1.02 -1.26 -4.73 120.64 109.31 3kxy n GLU 37 Ca -0.21 0.64 0.00 0.00 -0.02 0.00 0.00 57.16 57.58 3kxy n GLU 37 Cb 0.65 -5.28 0.00 0.00 -0.02 0.00 0.00 31.44 26.78 3kxy n GLU 37 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 3kxy n GLN 38 N -3.05 0.00 -3.42 3.49 1.13 -0.77 -5.06 117.38 109.70 3kxy n GLN 38 Ca -0.14 0.00 -0.40 0.00 -1.94 0.00 0.00 57.00 54.52 3kxy n GLN 38 Cb 0.61 -0.12 -0.09 0.00 0.11 0.00 0.00 30.24 30.75 3kxy n GLN 38 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 3kxy s VAL 39 N -2.00 5.18 -0.13 5.09 1.01 -0.89 -4.93 120.40 123.73 3kxy s VAL 39 Ca 0.00 0.10 -0.12 0.00 0.00 0.00 0.00 61.98 61.96 3kxy s VAL 39 Cb 0.00 -3.79 -0.05 0.00 0.00 0.00 0.00 36.38 32.55 3kxy s VAL 39 CO 0.00 -0.04 0.26 -0.83 0.00 0.00 0.00 175.10 174.49 3kxy s GLY 40 N 1.72 2.23 -0.06 4.51 0.00 -1.26 -0.50 107.32 113.96 3kxy s GLY 40 Ca 0.12 -0.48 0.03 0.00 0.00 0.00 0.00 44.72 44.38 3kxy s GLY 40 CO 0.11 0.16 -0.15 0.14 0.00 0.00 0.00 173.10 173.36 3kxy s VAL 41 N -0.17 1.31 -0.01 1.40 1.01 -0.02 -1.11 120.40 122.81 3kxy s VAL 41 Ca 0.16 -0.60 0.05 0.00 0.00 0.00 0.00 61.98 61.59 3kxy s VAL 41 Cb -0.13 -1.17 -0.03 0.00 0.00 0.00 0.00 36.38 35.05 3kxy s VAL 41 CO 0.05 0.39 -0.16 0.42 0.00 0.00 0.00 175.10 175.80 3kxy s THR 42 N 0.46 2.90 -0.19 3.92 -4.23 -0.43 0.12 115.64 118.19 3kxy s THR 42 Ca -0.12 -0.94 -0.06 0.00 -1.18 0.00 0.00 61.69 59.38 3kxy s THR 42 Cb -0.15 -2.17 -0.04 0.00 1.34 0.00 0.00 72.50 71.49 3kxy s THR 42 CO 0.04 0.48 0.04 -0.76 -0.54 0.00 0.00 174.62 173.88 3kxy s LEU 43 N -1.03 3.61 -0.16 4.79 1.43 0.13 -1.71 118.68 125.74 3kxy s LEU 43 Ca 0.13 -0.02 0.01 0.00 -1.03 0.00 0.00 54.13 53.22 3kxy s LEU 43 Cb -0.11 -1.91 0.02 0.00 0.03 0.00 0.00 46.19 44.22 3kxy s LEU 43 CO 0.03 0.14 -0.18 -0.76 0.23 0.00 0.00 176.35 175.80 3kxy s LEU 44 N 0.59 1.99 -0.19 1.79 1.02 -0.41 -1.71 118.68 121.76 3kxy s LEU 44 Ca 0.02 -0.59 -0.15 0.00 0.02 0.00 0.00 54.13 53.42 3kxy s LEU 44 Cb -0.13 -1.38 -0.04 0.00 0.02 0.00 0.00 46.19 44.66 3kxy s LEU 44 CO 0.02 -0.01 0.38 -0.22 0.02 0.00 0.00 176.35 176.54 3kxy s LEU 45 N 1.28 4.18 -0.57 1.79 2.96 -0.68 -0.56 118.68 127.08 3kxy s LEU 45 Ca 0.03 0.52 -0.03 0.00 -0.22 0.00 0.00 54.13 54.43 3kxy s LEU 45 Cb -0.13 -2.49 0.15 0.00 0.50 0.00 0.00 46.19 44.22 3kxy s LEU 45 CO -0.11 -0.04 0.38 -0.76 -1.32 0.00 0.00 176.35 174.50 3kxy s LEU 46 N 1.12 5.27 0.54 -0.68 1.02 -0.37 -4.86 118.68 120.72 3kxy s LEU 46 Ca 0.19 -2.62 0.26 0.00 0.02 0.00 0.00 54.13 51.98 3kxy s LEU 46 Cb -0.14 -1.85 1.55 0.00 0.02 0.00 0.00 46.19 45.76 3kxy s LEU 46 CO 0.07 -0.42 2.14 0.00 0.02 0.00 0.00 176.35 178.16 3kxy h ALA 47 N 7.33 1.46 -0.18 4.21 0.00 -1.96 0.20 119.26 130.30 3kxy h ALA 47 Ca -0.05 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 3kxy h ALA 47 Cb 0.98 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.75 3kxy h ALA 47 CO 0.71 0.09 -0.14 1.05 0.00 0.00 0.00 179.25 180.96 3kxy h GLU 48 N 0.00 0.42 -0.33 0.00 9.09 -1.95 -3.16 114.58 118.65 3kxy h GLU 48 Ca -0.00 -0.21 0.00 0.00 0.05 0.00 0.00 59.36 59.20 3kxy h GLU 48 Cb 0.18 -0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.28 3kxy h GLU 48 CO 0.01 0.76 0.00 0.54 0.05 0.00 0.00 179.01 180.37 3kxy n ARG 49 N -4.52 2.45 -3.81 1.06 1.74 -1.07 -4.98 116.66 107.53 3kxy n ARG 49 Ca -0.05 -2.18 -0.29 0.00 -0.77 0.00 0.00 57.85 54.56 3kxy n ARG 49 Cb 0.36 -1.50 0.01 0.00 -1.02 0.00 0.00 32.46 30.31 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 1.42 -2.34 -3.90 5.56 1.02 0.65 -4.84 120.64 118.22 3kxy n GLU 50 Ca 0.19 0.43 -0.10 0.00 -0.02 0.00 0.00 57.16 57.66 3kxy n GLU 50 Cb 0.59 -4.31 -0.09 0.00 -0.02 0.00 0.00 31.44 27.62 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 -6.28 0.65 -0.15 3.49 1.70 -0.96 -0.80 118.95 116.60 3kxy s ARG 51 Ca 0.24 -0.74 -0.00 0.00 -0.47 0.00 0.00 55.73 54.75 3kxy s ARG 51 Cb -0.09 0.26 -0.01 0.00 -0.57 0.00 0.00 34.95 34.54 3kxy s ARG 51 CO 0.87 -0.18 -0.14 -1.17 -1.08 0.00 0.00 175.30 173.61 3kxy s LEU 52 N -2.21 2.61 -0.16 -1.89 2.96 0.05 -1.23 118.68 118.81 3kxy s LEU 52 Ca -0.04 -0.40 -0.07 0.00 -0.22 0.00 0.00 54.13 53.40 3kxy s LEU 52 Cb -0.00 -1.60 -0.04 0.00 0.50 0.00 0.00 46.19 45.05 3kxy s LEU 52 CO -0.05 0.11 0.09 -0.76 -1.32 0.00 0.00 176.35 174.43 3kxy s LEU 53 N 0.65 4.06 -0.21 -0.68 1.43 0.27 -0.78 118.68 123.41 3kxy s LEU 53 Ca -0.07 0.24 -0.04 0.00 -1.03 0.00 0.00 54.13 53.23 3kxy s LEU 53 Cb -0.16 -2.01 -0.01 0.00 0.03 0.00 0.00 46.19 44.04 3kxy s LEU 53 CO 0.02 0.27 -0.03 -0.76 0.23 0.00 0.00 176.35 176.08 3kxy s LEU 54 N -0.18 2.97 -0.23 1.79 1.43 0.23 -1.29 118.68 123.40 3kxy s LEU 54 Ca 0.09 -0.35 -0.02 0.00 -1.03 0.00 0.00 54.13 52.82 3kxy s LEU 54 Cb -0.12 -1.76 0.01 0.00 0.03 0.00 0.00 46.19 44.36 3kxy s LEU 54 CO 0.01 0.00 -0.08 -1.61 0.23 0.00 0.00 176.35 174.90 3kxy s GLU 55 N 1.36 3.02 -0.17 1.70 2.02 -0.69 -1.48 118.70 124.45 3kxy s GLU 55 Ca 0.04 -0.85 -0.02 0.00 0.02 0.00 0.00 54.97 54.16 3kxy s GLU 55 Cb -0.14 -2.91 -0.01 0.00 0.10 0.00 0.00 34.13 31.16 3kxy s GLU 55 CO -0.02 -0.31 -0.07 0.00 0.02 0.00 0.00 175.26 174.89 3kxy s ALA 56 N 1.36 2.78 -0.49 5.21 0.00 -0.52 -1.31 121.76 128.79 3kxy s ALA 56 Ca 0.03 -1.00 -0.28 0.00 0.00 0.00 0.00 51.96 50.71 3kxy s ALA 56 Cb -0.15 -1.50 0.02 0.00 0.00 0.00 0.00 23.12 21.49 3kxy s ALA 56 CO -0.06 -0.06 1.32 -0.51 0.00 0.00 0.00 175.76 176.46 3kxy s ASP 57 N 0.84 6.36 0.00 0.00 -0.00 -0.27 -1.25 116.67 122.35 3kxy s ASP 57 Ca -0.02 0.49 0.00 0.00 -0.00 0.00 0.00 52.55 53.02 3kxy s ASP 57 Cb -0.15 -2.55 0.00 0.00 -0.00 0.00 0.00 42.92 40.23 3kxy s ASP 57 CO 0.01 -1.48 0.17 0.52 -0.00 0.00 0.00 175.17 174.39 3kxy n VAL 58 N 6.92 0.00 -3.88 -1.27 0.31 0.68 -4.27 118.33 116.82 3kxy n VAL 58 Ca 0.13 0.53 -0.10 0.00 -0.01 0.00 0.00 64.34 64.89 3kxy n VAL 58 Cb 0.49 -1.23 -0.08 0.00 -0.91 0.00 0.00 33.84 32.10 3kxy n VAL 58 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3kxy s VAL 59 N -0.97 0.13 0.63 2.52 0.11 -1.21 -4.55 120.40 117.07 3kxy s VAL 59 Ca 0.00 -1.06 -0.11 0.00 -2.93 0.00 0.00 61.98 57.87 3kxy s VAL 59 Cb 0.00 -1.06 -0.03 0.00 -1.53 0.00 0.00 36.38 33.75 3kxy s VAL 59 CO 0.00 -0.59 1.03 -0.83 -3.33 0.00 0.00 175.10 171.39 3kxy s GLY 60 N -2.36 1.67 0.15 6.54 0.00 -1.26 -0.69 107.32 111.37 3kxy s GLY 60 Ca -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 44.72 44.70 3kxy s GLY 60 CO -0.06 0.22 1.34 1.19 0.00 0.00 0.00 173.10 175.79 3kxy h ILE 61 N -0.36 1.57 0.00 0.90 6.09 -1.56 -3.28 117.51 120.87 3kxy h ILE 61 Ca -0.44 -2.91 0.00 0.00 -1.37 0.00 0.00 64.86 60.14 3kxy h ILE 61 Cb 1.19 2.63 0.00 0.00 0.47 0.00 0.00 36.82 41.11 3kxy h ILE 61 CO 0.61 0.84 0.00 -2.24 -3.07 0.00 0.00 178.15 174.29 3kxy h ASP 62 N 0.05 0.00 0.00 2.19 2.03 -1.94 -2.21 116.42 116.54 3kxy h ASP 62 Ca -0.04 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.26 3kxy h ASP 62 Cb 1.61 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 40.11 3kxy h ASP 62 CO 0.13 0.00 -1.13 0.55 -1.03 0.00 0.00 179.24 177.77 3kxy n VAL 63 N -2.72 0.00 -2.81 4.15 3.14 -1.24 -4.98 118.33 113.86 3kxy n VAL 63 Ca -0.00 -0.21 -0.38 0.00 -2.96 0.00 0.00 64.34 60.80 3kxy n VAL 63 Cb 0.19 0.69 -0.06 0.00 -1.06 0.00 0.00 33.84 33.61 3kxy n VAL 63 CO 0.00 0.00 0.00 -0.76 -6.46 0.00 0.00 176.83 169.61 3kxy s LEU 64 N -3.27 4.42 0.66 6.55 1.02 -0.83 -3.26 118.68 123.97 3kxy s LEU 64 Ca 0.02 1.81 -0.05 0.00 0.02 0.00 0.00 54.13 55.93 3kxy s LEU 64 Cb 0.12 -3.85 0.05 0.00 0.02 0.00 0.00 46.19 42.53 3kxy s LEU 64 CO 0.69 0.01 0.95 -0.83 0.02 0.00 0.00 176.35 177.19 3kxy s GLY 65 N -1.50 1.69 0.42 -3.19 0.00 -1.26 -4.92 107.32 98.56 3kxy s GLY 65 Ca 0.47 -0.94 -0.22 0.00 0.00 0.00 0.00 44.72 44.02 3kxy s GLY 65 CO 0.25 -0.58 0.99 -0.54 0.00 0.00 0.00 173.10 173.23 3kxy s GLU 66 N -5.11 4.17 0.00 2.90 0.41 -1.26 -3.83 118.70 115.97 3kxy s GLU 66 Ca 0.58 1.31 0.00 0.00 -0.41 0.00 0.00 54.97 56.45 3kxy s GLU 66 Cb -0.11 -2.35 0.00 0.00 -1.78 0.00 0.00 34.13 29.90 3kxy s GLU 66 CO 0.44 -0.10 0.00 0.41 -0.49 0.00 0.00 175.26 175.51 3kxy n GLY 67 N -0.11 0.64 0.13 -1.39 0.00 -1.26 -4.97 105.19 98.22 3kxy n GLY 67 Ca 0.06 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.86 3kxy n GLY 67 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3kxy h ILE 68 N 0.00 1.36 -0.33 -0.61 5.03 -1.99 -3.28 117.51 117.68 3kxy h ILE 68 Ca 0.00 -2.58 0.07 0.00 -0.12 0.00 0.00 64.86 62.22 3kxy h ILE 68 Cb 0.00 3.08 -0.02 0.00 -3.03 0.00 0.00 36.82 36.86 3kxy h ILE 68 CO 0.00 0.76 0.23 -0.26 -0.68 0.00 0.00 178.15 178.20 3kxy h PHE 69 N -0.16 0.15 -0.32 1.37 -1.00 -1.93 0.48 116.94 115.53 3kxy h PHE 69 Ca -0.21 0.00 -0.11 0.00 2.81 0.00 0.00 57.97 60.46 3kxy h PHE 69 Cb 1.87 -0.05 -0.01 0.00 3.61 0.00 0.00 35.95 41.36 3kxy h PHE 69 CO 0.16 0.08 -0.26 -0.09 -1.61 0.00 0.00 178.31 176.60 3kxy h ARG 70 N 0.15 0.65 -0.03 1.51 2.43 -1.99 -1.70 114.38 115.40 3kxy h ARG 70 Ca 0.15 -0.27 -0.17 0.00 -0.81 0.00 0.00 59.98 58.89 3kxy h ARG 70 Cb 0.40 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.91 3kxy h ARG 70 CO -0.02 0.85 -0.74 1.96 -1.51 0.00 0.00 179.97 180.50 3kxy h GLN 71 N 0.57 0.18 -0.05 0.20 4.20 -1.04 -2.71 115.11 116.45 3kxy h GLN 71 Ca 0.08 -0.16 -0.12 0.00 0.06 0.00 0.00 58.65 58.51 3kxy h GLN 71 Cb 0.74 0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.54 3kxy h GLN 71 CO 0.06 0.84 -0.50 -0.07 -0.67 0.00 0.00 178.83 178.49 3kxy h LEU 72 N 0.12 0.15 -0.48 1.46 3.38 -0.88 -2.18 115.31 116.87 3kxy h LEU 72 Ca -0.02 -0.07 -0.16 0.00 0.09 0.00 0.00 57.88 57.72 3kxy h LEU 72 Cb 1.30 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 42.01 3kxy h LEU 72 CO 0.11 0.62 -0.48 0.00 0.09 0.00 0.00 178.44 178.79 3kxy h ALA 73 N 1.38 0.66 -0.16 1.53 0.00 -1.23 -2.46 119.26 118.98 3kxy h ALA 73 Ca 0.00 -0.48 -0.06 0.00 0.00 0.00 0.00 54.91 54.37 3kxy h ALA 73 Cb 0.92 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 3kxy h ALA 73 CO 0.07 0.67 -0.16 0.77 0.00 0.00 0.00 179.25 180.61 3kxy h SER 74 N 0.56 0.25 -0.12 0.00 0.02 -1.27 -2.83 113.55 110.16 3kxy h SER 74 Ca 0.03 -0.06 -0.02 0.00 -0.84 0.00 0.00 61.79 60.91 3kxy h SER 74 Cb 1.03 -0.07 -0.00 0.00 0.14 0.00 0.00 62.40 63.50 3kxy h SER 74 CO 0.10 0.43 0.01 0.15 -1.14 0.00 0.00 176.83 176.38 3kxy h PHE 75 N 0.24 0.23 -0.43 3.45 3.04 -1.14 -3.05 116.94 119.28 3kxy h PHE 75 Ca 0.05 -0.03 0.11 0.00 3.98 0.00 0.00 57.97 62.07 3kxy h PHE 75 Cb 0.43 -0.06 -0.02 0.00 2.56 0.00 0.00 35.95 38.86 3kxy h PHE 75 CO 0.01 0.42 0.31 -0.91 -2.02 0.00 0.00 178.31 176.11 3kxy h ASN 76 N -0.03 0.08 -0.41 0.41 2.35 -1.20 0.80 115.58 117.58 3kxy h ASN 76 Ca 0.04 0.00 0.08 0.00 -0.55 0.00 0.00 56.30 55.87 3kxy h ASN 76 Cb 0.32 -0.01 -0.02 0.00 0.05 0.00 0.00 38.32 38.66 3kxy h ASN 76 CO 0.00 0.05 0.28 -0.09 -1.65 0.00 0.00 177.43 176.02 3kxy h ARG 77 N 0.09 0.18 -0.56 0.81 2.43 -1.40 -2.17 114.38 113.76 3kxy h ARG 77 Ca 0.20 -0.01 -0.41 0.00 -0.81 0.00 0.00 59.98 58.96 3kxy h ARG 77 Cb 0.70 -0.04 -0.32 0.00 -0.42 0.00 0.00 29.97 29.89 3kxy h ARG 77 CO -0.02 0.12 -0.74 0.72 -1.51 0.00 0.00 179.97 178.54 3kxy n HIS 78 N -4.46 2.04 0.19 2.20 8.25 0.24 -4.80 115.22 118.88 3kxy n HIS 78 Ca 0.06 -2.03 0.04 0.00 -0.26 0.00 0.00 57.72 55.52 3kxy n HIS 78 Cb 0.35 -0.32 0.43 0.00 1.12 0.00 0.00 29.99 31.58 3kxy n HIS 78 CO 0.00 0.00 0.00 0.11 0.64 0.00 0.00 176.34 177.09 3kxy h TRP 79 N 1.88 0.05 0.00 4.41 0.09 -0.96 -2.86 115.95 118.56 3kxy h TRP 79 Ca 0.27 -0.01 0.00 0.00 0.09 0.00 0.00 58.89 59.25 3kxy h TRP 79 Cb 1.40 -0.01 0.00 0.00 0.08 0.00 0.00 29.16 30.63 3kxy h TRP 79 CO 0.83 0.28 0.03 1.12 0.09 0.00 0.00 178.44 180.79 3kxy h HIS 80 N 0.05 0.00 0.00 0.12 2.07 -1.84 -0.08 115.15 115.47 3kxy h HIS 80 Ca 0.01 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.53 3kxy h HIS 80 Cb 0.44 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.42 3kxy h HIS 80 CO 0.00 0.00 0.00 0.54 -3.07 0.00 0.00 177.93 175.40 3kxy n ARG 81 N -2.34 0.18 0.00 5.12 1.74 -1.08 -3.86 116.66 116.42 3kxy n ARG 81 Ca -0.02 0.04 0.00 0.00 -0.77 0.00 0.00 57.85 57.10 3kxy n ARG 81 Cb 0.07 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.01 3kxy n ARG 81 CO 0.00 0.00 0.00 1.19 -1.52 0.00 0.00 177.63 177.30 3kxy n PHE 82 N -1.40 0.00 -2.91 -1.55 3.72 -0.19 -5.01 117.46 110.12 3kxy n PHE 82 Ca 0.09 0.00 -0.21 0.00 -0.05 0.00 0.00 57.45 57.28 3kxy n PHE 82 Cb 0.27 0.00 0.03 0.00 -0.94 0.00 0.00 39.48 38.84 3kxy n PHE 82 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 3kxy n ASP 83 N -0.07 -5.89 -3.89 4.37 8.00 -0.35 -5.01 116.55 113.71 3kxy n ASP 83 Ca 0.00 -0.25 -0.12 0.00 0.71 0.00 0.00 54.79 55.14 3kxy n ASP 83 Cb 0.00 -4.73 -0.14 0.00 -0.02 0.00 0.00 41.12 36.23 3kxy n ASP 83 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 3kxy s LEU 84 N -6.28 2.03 -0.00 0.64 1.43 -1.20 -4.58 118.68 110.72 3kxy s LEU 84 Ca 0.26 -0.07 -0.02 0.00 -1.03 0.00 0.00 54.13 53.27 3kxy s LEU 84 Cb -0.11 0.00 -0.01 0.00 0.03 0.00 0.00 46.19 46.10 3kxy s LEU 84 CO 0.32 -0.04 0.03 -1.38 0.23 0.00 0.00 176.35 175.51 3kxy s HIS 85 N -0.19 0.08 0.46 0.29 -3.43 -1.21 -4.57 115.29 106.72 3kxy s HIS 85 Ca -0.02 -0.16 -0.15 0.00 -0.80 0.00 0.00 55.06 53.93 3kxy s HIS 85 Cb -0.01 -0.07 -0.08 0.00 -1.43 0.00 0.00 32.58 30.99 3kxy s HIS 85 CO -0.00 -0.12 0.91 -0.06 -2.00 0.00 0.00 174.74 173.46 3kxy s PHE 86 N -0.73 3.43 0.33 0.38 0.08 -1.26 -2.27 117.98 117.94 3kxy s PHE 86 Ca -0.08 1.36 -0.09 0.00 0.12 0.00 0.00 56.93 58.24 3kxy s PHE 86 Cb -0.05 -2.69 0.02 0.00 -0.57 0.00 0.00 43.02 39.72 3kxy s PHE 86 CO -0.00 -0.23 0.58 0.20 -0.10 0.00 0.00 175.22 175.66 3kxy s GLY 87 N -2.91 0.88 0.09 4.36 0.00 -0.37 -4.98 107.32 104.39 3kxy s GLY 87 Ca 0.57 -1.10 0.05 0.00 0.00 0.00 0.00 44.72 44.24 3kxy s GLY 87 CO 0.28 -0.68 -0.13 -0.12 0.00 0.00 0.00 173.10 172.45 3kxy s PHE 88 N -3.11 1.20 -0.33 1.90 5.36 -1.26 -0.72 117.98 121.02 3kxy s PHE 88 Ca 0.23 -0.55 0.02 0.00 -0.96 0.00 0.00 56.93 55.67 3kxy s PHE 88 Cb -0.02 -0.65 0.10 0.00 -0.34 0.00 0.00 43.02 42.11 3kxy s PHE 88 CO 0.15 0.06 0.08 0.34 -1.46 0.00 0.00 175.22 174.39 3kxy s ASP 89 N -2.17 4.36 0.23 6.13 3.68 -1.17 -4.95 116.67 122.78 3kxy s ASP 89 Ca 0.03 -1.92 -0.07 0.00 2.13 0.00 0.00 52.55 52.73 3kxy s ASP 89 Cb -0.06 -1.23 0.33 0.00 -1.45 0.00 0.00 42.92 40.51 3kxy s ASP 89 CO 0.02 -0.39 1.81 -0.33 0.13 0.00 0.00 175.17 176.40 3kxy h GLU 90 N 7.82 0.71 0.46 4.34 4.39 -1.96 0.58 114.58 130.91 3kxy h GLU 90 Ca -0.09 -0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.55 3kxy h GLU 90 Cb 1.01 -0.16 0.00 0.00 -0.10 0.00 0.00 28.75 29.51 3kxy h GLU 90 CO 0.50 0.47 -0.22 -0.07 -1.16 0.00 0.00 179.01 178.53 3kxy h LEU 91 N 0.73 -0.52 0.00 1.33 3.38 -1.99 -3.19 115.31 115.05 3kxy h LEU 91 Ca 0.35 -0.06 -0.09 0.00 0.09 0.00 0.00 57.88 58.18 3kxy h LEU 91 Cb 0.29 0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 3kxy h LEU 91 CO -0.22 -0.26 -0.51 0.71 0.09 0.00 0.00 178.44 178.25 3kxy h THR 92 N -0.77 0.67 -3.20 0.22 1.35 -1.99 -3.48 112.91 105.73 3kxy h THR 92 Ca -0.06 -1.98 -0.16 0.00 -0.55 0.00 0.00 66.41 63.66 3kxy h THR 92 Cb 0.54 2.30 0.06 0.00 -1.73 0.00 0.00 68.15 69.33 3kxy h THR 92 CO 0.10 0.38 -0.30 0.61 -0.25 0.00 0.00 175.52 176.07 3kxy n GLY 93 N 1.22 0.25 2.96 5.82 0.00 0.20 -4.93 105.19 110.71 3kxy n GLY 93 Ca 0.01 -0.27 -0.28 0.00 0.00 0.00 0.00 46.02 45.48 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 -5.22 1.89 0.28 1.61 -0.14 -1.17 -1.30 119.74 115.69 3kxy s LYS 94 Ca 0.16 -0.40 -0.30 0.00 -1.36 0.00 0.00 55.97 54.08 3kxy s LYS 94 Cb -0.07 -1.82 -0.11 0.00 -1.68 0.00 0.00 37.83 34.15 3kxy s LYS 94 CO 0.31 -0.25 1.53 0.08 -0.76 0.00 0.00 175.35 176.26 3kxy s VAL 95 N 1.58 2.29 0.11 3.17 1.01 0.13 -3.01 120.40 125.68 3kxy s VAL 95 Ca 0.04 0.25 0.09 0.00 0.00 0.00 0.00 61.98 62.36 3kxy s VAL 95 Cb -0.13 -3.16 -0.04 0.00 0.00 0.00 0.00 36.38 33.06 3kxy s VAL 95 CO -0.09 0.04 -0.21 -1.10 0.00 0.00 0.00 175.10 173.74 3kxy s GLN 96 N -0.58 1.18 -0.08 2.72 -0.21 0.11 -0.23 119.66 122.57 3kxy s GLN 96 Ca 0.61 -1.22 0.00 0.00 0.02 0.00 0.00 55.36 54.77 3kxy s GLN 96 Cb -0.45 -1.45 -0.03 0.00 1.00 0.00 0.00 33.01 32.08 3kxy s GLN 96 CO 0.47 0.33 -0.05 -0.51 -2.12 0.00 0.00 175.29 173.41 3kxy s LEU 97 N -2.03 3.25 -0.06 2.90 1.43 -0.38 -1.24 118.68 122.56 3kxy s LEU 97 Ca 0.09 0.00 0.06 0.00 -1.03 0.00 0.00 54.13 53.25 3kxy s LEU 97 Cb -0.09 -1.72 -0.01 0.00 0.03 0.00 0.00 46.19 44.39 3kxy s LEU 97 CO 0.05 0.35 -0.25 -0.31 0.23 0.00 0.00 176.35 176.42 3kxy s TYR 98 N -0.74 2.45 0.04 0.29 2.02 -0.96 -1.44 117.35 119.00 3kxy s TYR 98 Ca 0.11 -0.72 0.02 0.00 -0.37 0.00 0.00 57.07 56.11 3kxy s TYR 98 Cb -0.11 -1.61 -0.02 0.00 -0.40 0.00 0.00 41.96 39.82 3kxy s TYR 98 CO 0.02 -0.22 -0.08 0.00 -1.57 0.00 0.00 175.55 173.70 3kxy s ALA 99 N -0.15 0.56 0.05 3.71 0.00 -0.55 -3.32 121.76 122.06 3kxy s ALA 99 Ca -0.04 -0.75 0.00 0.00 0.00 0.00 0.00 51.96 51.17 3kxy s ALA 99 Cb -0.14 0.04 -0.03 0.00 0.00 0.00 0.00 23.12 22.99 3kxy s ALA 99 CO 0.04 -0.02 -0.04 1.14 0.00 0.00 0.00 175.76 176.88 3kxy s GLN 100 N -1.54 0.56 -0.06 0.00 -2.07 -1.26 0.74 119.66 116.03 3kxy s GLN 100 Ca -0.10 -1.03 -0.01 0.00 -1.82 0.00 0.00 55.36 52.41 3kxy s GLN 100 Cb -0.10 0.07 0.03 0.00 -1.09 0.00 0.00 33.01 31.92 3kxy s GLN 100 CO 0.00 -0.06 -0.01 0.42 -1.32 0.00 0.00 175.29 174.32 3kxy s ILE 101 N -2.96 0.38 0.54 3.63 1.01 0.03 -4.96 121.20 118.88 3kxy s ILE 101 Ca -0.00 0.07 -0.20 0.00 0.00 0.00 0.00 60.65 60.52 3kxy s ILE 101 Cb 0.01 -0.51 -0.06 0.00 0.01 0.00 0.00 42.46 41.91 3kxy s ILE 101 CO -0.06 0.24 1.16 -0.76 0.00 0.00 0.00 174.94 175.52 3kxy s LEU 102 N 1.66 3.77 0.58 2.97 1.43 -1.26 -0.77 118.68 127.07 3kxy s LEU 102 Ca 0.00 2.26 0.28 0.00 -1.03 0.00 0.00 54.13 55.64 3kxy s LEU 102 Cb -0.13 -4.53 1.66 0.00 0.03 0.00 0.00 46.19 43.23 3kxy s LEU 102 CO -0.04 -1.27 2.13 0.00 0.23 0.00 0.00 176.35 177.41 3kxy h ALA 103 N 1.26 1.78 0.00 4.21 0.00 -1.29 -0.41 119.26 124.81 3kxy h ALA 103 Ca -0.50 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 54.28 3kxy h ALA 103 Cb 1.27 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 19.05 3kxy h ALA 103 CO 0.57 -0.23 -0.60 0.00 0.00 0.00 0.00 179.25 178.99 3kxy h ALA 104 N 1.83 1.00 -0.01 0.00 0.00 -1.91 -3.03 119.26 117.13 3kxy h ALA 104 Ca 0.07 -0.54 0.00 0.00 0.00 0.00 0.00 54.91 54.43 3kxy h ALA 104 Cb 0.37 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.07 3kxy h ALA 104 CO -0.00 0.75 -0.51 1.04 0.00 0.00 0.00 179.25 180.52 3kxy n GLN 105 N -3.80 1.14 -2.04 0.00 1.13 -0.30 -4.89 117.38 108.62 3kxy n GLN 105 Ca -0.01 -0.93 -0.27 0.00 -1.94 0.00 0.00 57.00 53.86 3kxy n GLN 105 Cb 0.60 -1.48 -0.05 0.00 0.11 0.00 0.00 30.24 29.43 3kxy n GLN 105 CO 0.00 0.00 0.00 -1.17 -1.44 0.00 0.00 177.06 174.45 3kxy s LEU 106 N -2.51 3.15 0.00 1.08 2.96 -0.39 -4.71 118.68 118.27 3kxy s LEU 106 Ca 0.18 -0.73 0.01 0.00 -0.22 0.00 0.00 54.13 53.37 3kxy s LEU 106 Cb 0.18 -2.56 -0.00 0.00 0.50 0.00 0.00 46.19 44.30 3kxy s LEU 106 CO 0.59 -2.79 0.03 0.35 -1.32 0.00 0.00 176.35 173.22 3kxy n THR 107 N 7.89 0.00 0.00 3.68 -2.24 -1.26 -5.02 114.28 117.33 3kxy n THR 107 Ca 0.41 -2.10 -0.13 0.00 -2.27 0.00 0.00 64.05 59.96 3kxy n THR 107 Cb 0.47 0.51 -0.10 0.00 -2.10 0.00 0.00 70.33 69.11 3kxy n THR 107 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 3kxy h LEU 108 N 0.00 -0.06 -0.79 3.22 5.85 -1.95 -1.82 115.31 119.77 3kxy h LEU 108 Ca -0.35 -0.51 0.10 0.00 0.84 0.00 0.00 57.88 57.96 3kxy h LEU 108 Cb 1.11 0.02 -0.07 0.00 0.37 0.00 0.00 40.66 42.08 3kxy h LEU 108 CO 0.57 0.51 0.43 -0.08 -0.34 0.00 0.00 178.44 179.52 3kxy h GLU 109 N -0.67 0.69 -0.60 1.25 4.81 -1.97 -1.71 114.58 116.38 3kxy h GLU 109 Ca -0.01 -0.04 -0.10 0.00 -0.13 0.00 0.00 59.36 59.08 3kxy h GLU 109 Cb 0.57 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.77 3kxy h GLU 109 CO 0.01 0.46 -0.03 0.00 -0.73 0.00 0.00 179.01 178.72 3kxy h PHE 111 N 0.97 -0.34 0.00 0.00 3.57 -0.65 0.08 116.94 120.57 3kxy h PHE 111 Ca 0.17 -0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.62 3kxy h PHE 111 Cb 0.59 0.11 -0.01 0.00 2.79 0.00 0.00 35.95 39.44 3kxy h PHE 111 CO 0.04 -0.13 -0.19 0.93 -2.23 0.00 0.00 178.31 176.73 3kxy h GLU 112 N -0.49 0.00 -0.10 1.11 5.08 -1.34 0.68 114.58 119.52 3kxy h GLU 112 Ca -0.04 0.00 -0.15 0.00 -1.00 0.00 0.00 59.36 58.17 3kxy h GLU 112 Cb 0.36 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.62 3kxy h GLU 112 CO 0.06 0.19 -0.51 0.00 -1.00 0.00 0.00 179.01 177.75 3kxy h ALA 113 N 1.81 0.20 -0.51 3.43 0.00 -1.15 -1.63 119.26 121.42 3kxy h ALA 113 Ca -0.00 -0.51 -0.11 0.00 0.00 0.00 0.00 54.91 54.29 3kxy h ALA 113 Cb 0.34 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 3kxy h ALA 113 CO 0.02 0.39 -0.09 1.15 0.00 0.00 0.00 179.25 180.72 3kxy h THR 114 N 0.13 1.27 0.30 0.00 2.02 -0.56 -2.06 112.91 114.01 3kxy h THR 114 Ca -0.03 -1.23 -0.01 0.00 0.77 0.00 0.00 66.41 65.90 3kxy h THR 114 Cb 1.16 1.02 0.00 0.00 -1.74 0.00 0.00 68.15 68.59 3kxy h THR 114 CO 0.11 0.43 -0.14 0.25 0.37 0.00 0.00 175.52 176.53 3kxy h LEU 115 N 0.82 -0.34 -1.50 2.58 5.85 -0.93 -0.83 115.31 120.96 3kxy h LEU 115 Ca 0.13 -0.17 0.10 0.00 0.84 0.00 0.00 57.88 58.79 3kxy h LEU 115 Cb 0.65 0.09 -0.05 0.00 0.37 0.00 0.00 40.66 41.72 3kxy h LEU 115 CO 0.04 0.00 0.47 0.00 -0.34 0.00 0.00 178.44 178.62 3kxy h ALA 116 N -0.14 1.91 -0.38 1.25 0.00 -1.34 0.39 119.26 120.94 3kxy h ALA 116 Ca -0.04 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.72 3kxy h ALA 116 Cb 0.49 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 3kxy h ALA 116 CO 0.07 -0.06 -0.31 -0.97 0.00 0.00 0.00 179.25 177.97 3kxy h ASN 117 N 0.56 0.94 -0.60 0.00 -1.24 -1.27 -2.07 115.58 111.90 3kxy h ASN 117 Ca 0.33 -0.45 -0.04 0.00 0.71 0.00 0.00 56.30 56.85 3kxy h ASN 117 Cb 0.53 -0.26 -0.03 0.00 0.73 0.00 0.00 38.32 39.29 3kxy h ASN 117 CO -0.11 1.19 0.20 0.25 -1.29 0.00 0.00 177.43 177.67 3kxy h LEU 118 N 0.70 0.85 -0.75 0.34 5.85 0.44 -2.77 115.31 119.97 3kxy h LEU 118 Ca 0.07 -0.20 -0.10 0.00 0.84 0.00 0.00 57.88 58.49 3kxy h LEU 118 Cb 0.90 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.69 3kxy h LEU 118 CO 0.08 0.82 -0.12 -0.07 -0.34 0.00 0.00 178.44 178.81 3kxy h LEU 119 N 0.84 0.81 -0.61 2.25 3.38 -0.99 0.13 115.31 121.13 3kxy h LEU 119 Ca 0.19 -0.25 0.05 0.00 0.09 0.00 0.00 57.88 57.96 3kxy h LEU 119 Cb 0.26 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.74 3kxy h LEU 119 CO -0.01 0.95 0.33 0.44 0.09 0.00 0.00 178.44 180.24 3kxy h ASP 120 N 0.74 0.48 0.02 -0.43 3.32 -1.12 -0.82 116.42 118.60 3kxy h ASP 120 Ca 0.12 0.03 -0.19 0.00 0.02 0.00 0.00 57.03 57.01 3kxy h ASP 120 Cb 0.62 -0.06 0.02 0.00 0.22 0.00 0.00 39.33 40.13 3kxy h ASP 120 CO 0.04 0.32 -0.77 0.45 -1.72 0.00 0.00 179.24 177.56 3kxy h HIS 121 N 0.61 0.73 -0.30 4.55 3.86 -1.34 -2.77 115.15 120.50 3kxy h HIS 121 Ca 0.27 -0.41 0.06 0.00 -1.16 0.00 0.00 60.37 59.13 3kxy h HIS 121 Cb 0.17 -0.08 -0.06 0.00 1.06 0.00 0.00 27.41 28.50 3kxy h HIS 121 CO -0.09 1.25 -0.09 0.00 0.86 0.00 0.00 177.93 179.85 3kxy h ALA 122 N 0.31 0.17 -0.30 2.45 0.00 -0.79 -1.50 119.26 119.59 3kxy h ALA 122 Ca -0.10 0.11 -0.07 0.00 0.00 0.00 0.00 54.91 54.85 3kxy h ALA 122 Cb 1.47 0.26 -0.02 0.00 0.00 0.00 0.00 17.79 19.51 3kxy h ALA 122 CO 0.15 -0.48 -0.11 0.93 0.00 0.00 0.00 179.25 179.73 3kxy h GLU 123 N -0.03 0.51 0.72 0.00 5.08 -1.24 -0.75 114.58 118.87 3kxy h GLU 123 Ca 0.15 -0.14 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 3kxy h GLU 123 Cb 0.25 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.45 3kxy h GLU 123 CO -0.32 0.62 -0.36 0.35 -1.00 0.00 0.00 179.01 178.30 3kxy h PHE 124 N 0.48 -0.93 -0.48 4.33 3.57 -1.04 -2.11 116.94 120.75 3kxy h PHE 124 Ca 0.09 -0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.48 3kxy h PHE 124 Cb 0.48 0.31 -0.02 0.00 2.79 0.00 0.00 35.95 39.52 3kxy h PHE 124 CO 0.02 -0.57 -0.04 -1.49 -2.23 0.00 0.00 178.31 173.99 3kxy h TRP 125 N -0.98 0.91 -0.02 0.41 4.06 -1.25 -1.42 115.95 117.65 3kxy h TRP 125 Ca -0.10 -0.15 0.00 0.00 2.06 0.00 0.00 58.89 60.71 3kxy h TRP 125 Cb 0.76 -0.24 -0.00 0.00 -1.00 0.00 0.00 29.16 28.68 3kxy h TRP 125 CO -0.04 0.85 0.05 0.37 -3.56 0.00 0.00 178.44 176.11 3kxy h GLN 126 N 0.77 0.00 -0.00 0.49 4.15 -1.07 0.06 115.11 119.50 3kxy h GLN 126 Ca 0.14 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.56 3kxy h GLN 126 Cb 0.53 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.22 3kxy h GLN 126 CO 0.03 0.00 -0.80 -2.13 -1.93 0.00 0.00 178.83 174.00 3kxy n ARG 127 N -3.32 0.72 -0.04 1.69 0.63 -0.59 -4.63 116.66 111.12 3kxy n ARG 127 Ca -0.03 -0.25 -0.07 0.00 -0.92 0.00 0.00 57.85 56.59 3kxy n ARG 127 Cb 0.12 -1.43 -0.03 0.00 0.45 0.00 0.00 32.46 31.57 3kxy n ARG 127 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 3kxy n LEU 128 N -1.10 1.86 -0.16 6.15 7.94 -0.53 -4.80 117.00 126.35 3kxy n LEU 128 Ca 0.05 0.02 -0.02 0.00 -1.11 0.00 0.00 56.01 54.95 3kxy n LEU 128 Cb 0.34 -0.25 0.07 0.00 0.53 0.00 0.00 43.42 44.11 3kxy n LEU 128 CO 0.36 0.41 0.89 -0.07 -1.11 0.00 0.00 177.39 177.88 3kxy h LEU 129 N -0.14 -0.07 -9.48 -1.96 3.38 -1.29 -3.43 115.31 102.32 3kxy h LEU 129 Ca -0.19 0.10 -0.60 0.00 0.09 0.00 0.00 57.88 57.29 3kxy h LEU 129 Cb 1.22 0.15 0.13 0.00 0.09 0.00 0.00 40.66 42.25 3kxy h LEU 129 CO -0.07 -0.01 -0.01 -2.65 0.09 0.00 0.00 178.44 175.79 3kxy n PRO 130 N -5.15 1.10 -0.00 1.13 -0.02 -1.26 -4.59 135.00 126.20 3kxy n PRO 130 Ca 0.06 0.39 0.07 0.00 -2.02 0.00 0.00 63.50 62.00 3kxy n PRO 130 Cb 0.26 -1.80 -0.10 0.00 -0.02 0.00 0.00 33.50 31.84 3kxy n PRO 130 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kxy s ALA 132 N -2.79 3.14 0.00 0.00 0.00 -1.26 -5.06 121.76 115.80 3kxy s ALA 132 Ca -0.02 1.09 0.00 0.00 0.00 0.00 0.00 51.96 53.03 3kxy s ALA 132 Cb 0.10 -3.44 0.00 0.00 0.00 0.00 0.00 23.12 19.78 3kxy s ALA 132 CO 0.59 -0.72 0.00 -1.13 0.00 0.00 0.00 175.76 174.50