#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxy h LEU 3 N 0.00 0.00 0.05 -2.12 5.85 -1.99 -1.54 115.31 115.56 3kxy h LEU 3 Ca 0.00 0.00 -0.21 0.00 0.84 0.00 0.00 57.88 58.51 3kxy h LEU 3 Cb 0.00 0.00 0.02 0.00 0.37 0.00 0.00 40.66 41.05 3kxy h LEU 3 CO 0.00 0.39 -0.86 0.74 -0.34 0.00 0.00 178.44 178.38 3kxy h THR 4 N 0.00 1.38 -0.10 1.05 2.02 -1.99 -2.84 112.91 112.43 3kxy h THR 4 Ca -0.00 -2.26 -0.05 0.00 0.77 0.00 0.00 66.41 64.86 3kxy h THR 4 Cb 1.07 2.67 -0.01 0.00 -1.74 0.00 0.00 68.15 70.15 3kxy h THR 4 CO 0.05 0.67 -0.19 0.28 0.37 0.00 0.00 175.52 176.70 3kxy h SER 5 N 0.03 0.15 0.06 4.18 0.02 -1.97 -1.79 113.55 114.22 3kxy h SER 5 Ca -0.12 -0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 60.79 3kxy h SER 5 Cb 1.57 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 64.07 3kxy h SER 5 CO 0.17 0.35 -0.03 0.50 -1.14 0.00 0.00 176.83 176.68 3kxy h LYS 6 N 0.15 -0.08 -0.93 3.45 3.64 -1.32 -2.26 116.57 119.23 3kxy h LYS 6 Ca 0.03 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.42 3kxy h LYS 6 Cb 0.42 0.02 -0.05 0.00 -0.41 0.00 0.00 32.23 32.22 3kxy h LYS 6 CO 0.03 0.39 0.60 0.28 -2.27 0.00 0.00 179.45 178.47 3kxy h VAL 7 N -0.58 1.25 0.00 2.00 2.07 -1.42 -0.81 116.25 118.76 3kxy h VAL 7 Ca -0.01 -0.48 -0.02 0.00 0.82 0.00 0.00 66.70 67.02 3kxy h VAL 7 Cb 0.50 -0.10 -0.00 0.00 -1.52 0.00 0.00 31.29 30.16 3kxy h VAL 7 CO 0.01 0.24 -0.09 0.78 0.02 0.00 0.00 177.57 178.53 3kxy h ASN 8 N 1.27 0.00 0.62 0.57 2.35 -1.33 0.18 115.58 119.24 3kxy h ASN 8 Ca 0.34 0.00 -0.20 0.00 -0.55 0.00 0.00 56.30 55.89 3kxy h ASN 8 Cb -0.11 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.24 3kxy h ASN 8 CO -0.07 0.09 -0.91 -0.09 -1.65 0.00 0.00 177.43 174.81 3kxy h ARG 9 N 0.00 0.18 -0.02 0.81 2.43 -0.56 -1.32 114.38 115.90 3kxy h ARG 9 Ca -0.00 -0.21 -0.12 0.00 -0.81 0.00 0.00 59.98 58.85 3kxy h ARG 9 Cb 0.18 0.06 0.01 0.00 -0.42 0.00 0.00 29.97 29.80 3kxy h ARG 9 CO 0.01 0.97 -0.44 -0.07 -1.51 0.00 0.00 179.97 178.93 3kxy h LEU 10 N 0.09 0.42 -1.77 3.80 3.38 -0.56 -3.01 115.31 117.65 3kxy h LEU 10 Ca -0.05 -0.74 -0.02 0.00 0.09 0.00 0.00 57.88 57.17 3kxy h LEU 10 Cb 1.55 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 42.17 3kxy h LEU 10 CO 0.14 1.10 -0.04 -0.07 0.09 0.00 0.00 178.44 179.66 3kxy h LEU 11 N -0.22 0.08 0.06 1.67 3.38 -0.71 0.16 115.31 119.73 3kxy h LEU 11 Ca -0.05 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 3kxy h LEU 11 Cb 1.15 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.88 3kxy h LEU 11 CO 0.09 0.14 -0.03 0.00 0.09 0.00 0.00 178.44 178.73 3kxy h ALA 12 N 1.87 -0.09 -0.24 1.53 0.00 -1.23 0.10 119.26 121.21 3kxy h ALA 12 Ca 0.02 -0.10 -0.07 0.00 0.00 0.00 0.00 54.91 54.76 3kxy h ALA 12 Cb 0.13 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 3kxy h ALA 12 CO 0.01 -0.46 -0.12 0.93 0.00 0.00 0.00 179.25 179.60 3kxy h GLU 13 N -0.26 0.50 -0.47 0.00 5.08 -1.33 -2.29 114.58 115.82 3kxy h GLU 13 Ca -0.01 -0.22 0.07 0.00 -1.00 0.00 0.00 59.36 58.20 3kxy h GLU 13 Cb 0.22 -0.01 -0.06 0.00 0.50 0.00 0.00 28.75 29.40 3kxy h GLU 13 CO 0.01 0.77 0.13 0.35 -1.00 0.00 0.00 179.01 179.28 3kxy h PHE 14 N 0.22 0.23 -0.59 4.33 3.57 -0.68 0.18 116.94 124.19 3kxy h PHE 14 Ca 0.05 0.03 0.07 0.00 3.53 0.00 0.00 57.97 61.65 3kxy h PHE 14 Cb 0.63 -0.03 -0.06 0.00 2.79 0.00 0.00 35.95 39.28 3kxy h PHE 14 CO 0.06 0.05 0.28 0.00 -2.23 0.00 0.00 178.31 176.48 3kxy h ALA 15 N 1.34 0.77 -0.67 2.41 0.00 -0.75 -1.34 119.26 121.03 3kxy h ALA 15 Ca 0.23 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.17 3kxy h ALA 15 Cb 0.27 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 3kxy h ALA 15 CO -0.27 -0.08 0.37 0.78 0.00 0.00 0.00 179.25 180.04 3kxy h GLY 16 N 0.52 1.00 1.94 0.00 0.00 -0.60 0.70 103.07 106.64 3kxy h GLY 16 Ca 0.28 -0.45 -0.09 0.00 0.00 0.00 0.00 47.33 47.07 3kxy h GLY 16 CO -0.22 0.43 -0.39 3.21 0.00 0.00 0.00 176.54 179.57 3kxy h ARG 17 N 0.91 0.06 0.00 4.80 3.08 -0.14 -2.85 114.38 120.24 3kxy h ARG 17 Ca 0.23 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.24 3kxy h ARG 17 Cb 0.04 -0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.09 3kxy h ARG 17 CO -0.04 0.45 -1.24 -0.89 -1.07 0.00 0.00 179.97 177.19 3kxy n ILE 18 N -4.06 0.54 0.00 2.04 5.41 -0.56 -4.98 119.36 117.76 3kxy n ILE 18 Ca -0.02 -0.55 0.00 0.00 1.00 0.00 0.00 62.75 63.18 3kxy n ILE 18 Cb 0.44 -0.30 0.00 0.00 -0.71 0.00 0.00 39.64 39.07 3kxy n ILE 18 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3kxy n GLY 19 N 1.21 0.85 3.77 7.39 0.00 0.13 -5.09 105.19 113.47 3kxy n GLY 19 Ca -0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.59 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 4.35 0.13 0.99 1.43 0.20 -4.92 118.68 120.86 3kxy s LEU 20 Ca 0.00 2.93 -0.17 0.00 -1.03 0.00 0.00 54.13 55.86 3kxy s LEU 20 Cb 0.00 -3.66 -0.02 0.00 0.03 0.00 0.00 46.19 42.54 3kxy s LEU 20 CO 0.00 -0.77 1.71 1.55 0.23 0.00 0.00 176.35 179.07 3kxy h PRO 21 N 3.24 0.49 -3.17 1.29 0.13 -1.98 -3.34 132.00 128.65 3kxy h PRO 21 Ca -0.50 -0.07 -0.04 0.00 -0.87 0.00 0.00 66.00 64.52 3kxy h PRO 21 Cb 1.23 -0.09 -0.13 0.00 0.13 0.00 0.00 31.00 32.14 3kxy h PRO 21 CO 0.65 0.43 0.03 -1.12 -0.23 0.00 0.00 178.00 177.77 3kxy s SER 22 N -5.68 -0.37 -0.25 1.44 0.01 -1.26 -4.94 113.70 102.64 3kxy s SER 22 Ca -0.13 -0.14 -0.15 0.00 1.31 0.00 0.00 55.95 56.84 3kxy s SER 22 Cb 0.10 0.52 0.07 0.00 0.21 0.00 0.00 66.02 66.92 3kxy s SER 22 CO 0.73 -0.87 0.62 -0.22 0.41 0.00 0.00 173.24 173.91 3kxy s LEU 23 N -2.66 -0.72 0.17 2.44 2.96 -1.26 -5.01 118.68 114.60 3kxy s LEU 23 Ca 0.01 1.36 -0.24 0.00 -0.22 0.00 0.00 54.13 55.04 3kxy s LEU 23 Cb 0.01 2.13 0.06 0.00 0.50 0.00 0.00 46.19 48.88 3kxy s LEU 23 CO -0.11 -0.23 0.75 -0.94 -1.32 0.00 0.00 176.35 174.51 3kxy s SER 24 N 1.52 -0.36 0.17 3.68 1.04 -1.26 -3.96 113.70 114.54 3kxy s SER 24 Ca -0.09 -0.27 -0.26 0.00 0.48 0.00 0.00 55.95 55.80 3kxy s SER 24 Cb -0.06 0.59 -0.08 0.00 0.10 0.00 0.00 66.02 66.57 3kxy s SER 24 CO -0.17 -1.02 0.80 -0.76 0.98 0.00 0.00 173.24 173.07 3kxy s LEU 25 N -2.80 4.60 0.00 2.42 1.43 -1.26 -4.85 118.68 118.22 3kxy s LEU 25 Ca 0.07 1.69 0.00 0.00 -1.03 0.00 0.00 54.13 54.86 3kxy s LEU 25 Cb -0.03 -3.35 0.00 0.00 0.03 0.00 0.00 46.19 42.85 3kxy s LEU 25 CO -0.03 0.19 0.00 -0.90 0.23 0.00 0.00 176.35 175.84 3kxy n ASP 26 N 1.62 -0.04 0.24 2.29 5.68 -0.93 -4.81 116.55 120.59 3kxy n ASP 26 Ca -0.05 -0.75 0.07 0.00 -0.50 0.00 0.00 54.79 53.56 3kxy n ASP 26 Cb 0.48 0.00 0.60 0.00 -1.14 0.00 0.00 41.12 41.07 3kxy n ASP 26 CO 0.00 0.00 0.00 1.05 -1.33 0.00 0.00 177.20 176.92 3kxy h GLU 27 N 0.00 0.04 -0.00 0.11 4.11 -1.98 -1.25 114.58 115.61 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 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.24 3kxy h GLU 27 CO 0.00 0.06 -0.07 0.39 0.07 0.00 0.00 179.01 179.46 3kxy n GLU 28 N -4.50 0.14 -1.89 1.06 -0.58 -1.26 -4.89 120.64 108.73 3kxy n GLU 28 Ca -0.03 -0.02 -0.06 0.00 -0.42 0.00 0.00 57.16 56.63 3kxy n GLU 28 Cb 0.12 -1.50 -0.01 0.00 -0.57 0.00 0.00 31.44 29.48 3kxy n GLU 28 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kxy n GLY 29 N 1.44 0.30 3.58 0.62 0.00 -0.47 -4.81 105.19 105.84 3kxy n GLY 29 Ca 0.09 -0.66 -0.26 0.00 0.00 0.00 0.00 46.02 45.18 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 -3.87 1.88 -0.30 1.61 -1.94 -1.26 -0.25 119.30 115.17 3kxy s MET 30 Ca 0.00 -2.06 -0.14 0.00 -1.71 0.00 0.00 55.69 51.78 3kxy s MET 30 Cb 0.00 -1.45 0.16 0.00 2.01 0.00 0.00 34.83 35.55 3kxy s MET 30 CO 0.00 -0.08 0.93 0.00 -0.01 0.00 0.00 175.02 175.86 3kxy s ALA 31 N -2.86 -2.58 -0.01 3.03 0.00 -1.19 -2.20 121.76 115.96 3kxy s ALA 31 Ca 0.35 2.11 -0.02 0.00 0.00 0.00 0.00 51.96 54.40 3kxy s ALA 31 Cb 0.10 -1.99 -0.04 0.00 0.00 0.00 0.00 23.12 21.19 3kxy s ALA 31 CO 0.17 -0.92 0.14 -1.54 0.00 0.00 0.00 175.76 173.62 3kxy s SER 32 N 2.46 6.10 0.08 0.00 1.04 -1.26 0.10 113.70 122.22 3kxy s SER 32 Ca -0.03 0.26 0.01 0.00 0.48 0.00 0.00 55.95 56.67 3kxy s SER 32 Cb -0.07 -1.85 -0.04 0.00 0.10 0.00 0.00 66.02 64.16 3kxy s SER 32 CO -0.18 0.26 -0.05 -0.76 0.98 0.00 0.00 173.24 173.49 3kxy s LEU 33 N -1.87 2.48 -0.13 2.42 1.43 -0.05 -5.00 118.68 117.96 3kxy s LEU 33 Ca 0.26 -0.95 0.01 0.00 -1.03 0.00 0.00 54.13 52.41 3kxy s LEU 33 Cb -0.12 0.01 0.02 0.00 0.03 0.00 0.00 46.19 46.12 3kxy s LEU 33 CO 0.17 -0.48 -0.15 -0.22 0.23 0.00 0.00 176.35 175.90 3kxy s LEU 34 N -2.85 1.71 -0.16 1.79 2.96 -1.26 -2.16 118.68 118.71 3kxy s LEU 34 Ca 0.08 -0.46 0.00 0.00 -0.22 0.00 0.00 54.13 53.53 3kxy s LEU 34 Cb 0.04 -1.14 -0.00 0.00 0.50 0.00 0.00 46.19 45.59 3kxy s LEU 34 CO -0.06 -0.02 -0.15 -0.36 -1.32 0.00 0.00 176.35 174.45 3kxy s PHE 35 N 1.23 2.79 -0.44 5.38 0.40 -0.19 -4.59 117.98 122.56 3kxy s PHE 35 Ca -0.01 -1.01 0.00 0.00 -0.60 0.00 0.00 56.93 55.31 3kxy s PHE 35 Cb -0.14 -1.89 0.00 0.00 0.51 0.00 0.00 43.02 41.50 3kxy s PHE 35 CO -0.06 -0.46 0.00 -0.25 0.70 0.00 0.00 175.22 175.15 3kxy n ASP 36 N 4.04 -5.02 -1.26 1.36 9.92 -1.26 -1.93 116.55 122.40 3kxy n ASP 36 Ca -0.19 0.10 -0.15 0.00 -0.53 0.00 0.00 54.79 54.03 3kxy n ASP 36 Cb 0.52 -2.88 -0.06 0.00 -0.64 0.00 0.00 41.12 38.05 3kxy n ASP 36 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 3kxy n GLU 37 N -0.85 -1.48 0.00 -1.24 4.71 -1.26 -4.64 120.64 115.87 3kxy n GLU 37 Ca -0.04 0.93 0.00 0.00 -0.01 0.00 0.00 57.16 58.04 3kxy n GLU 37 Cb 0.39 -5.23 0.00 0.00 -1.01 0.00 0.00 31.44 25.59 3kxy n GLU 37 CO 0.00 0.00 0.00 1.04 0.09 0.00 0.00 177.13 178.26 3kxy n GLN 38 N -1.67 3.12 -3.92 3.49 6.02 -1.14 -5.04 117.38 118.24 3kxy n GLN 38 Ca -0.15 0.00 -0.28 0.00 -0.01 0.00 0.00 57.00 56.56 3kxy n GLN 38 Cb 0.55 -0.36 -0.17 0.00 1.02 0.00 0.00 30.24 31.28 3kxy n GLN 38 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 3kxy s VAL 39 N -0.33 1.19 -0.18 5.09 1.01 -0.81 -5.01 120.40 121.35 3kxy s VAL 39 Ca 0.00 -0.58 -0.05 0.00 0.00 0.00 0.00 61.98 61.35 3kxy s VAL 39 Cb 0.00 -1.29 -0.03 0.00 0.00 0.00 0.00 36.38 35.07 3kxy s VAL 39 CO 0.00 0.23 -0.01 -0.83 0.00 0.00 0.00 175.10 174.48 3kxy s GLY 40 N 1.61 1.72 -0.04 4.51 0.00 -1.26 -1.02 107.32 112.85 3kxy s GLY 40 Ca 0.02 -0.91 0.04 0.00 0.00 0.00 0.00 44.72 43.87 3kxy s GLY 40 CO -0.08 0.10 -0.16 0.54 0.00 0.00 0.00 173.10 173.49 3kxy s VAL 41 N 0.70 1.35 -0.13 1.40 0.11 -0.92 -0.71 120.40 122.21 3kxy s VAL 41 Ca -0.01 -0.68 0.02 0.00 -2.93 0.00 0.00 61.98 58.38 3kxy s VAL 41 Cb -0.14 -1.16 0.00 0.00 -1.53 0.00 0.00 36.38 33.56 3kxy s VAL 41 CO 0.02 0.39 -0.21 0.28 -3.33 0.00 0.00 175.10 172.26 3kxy s THR 42 N -0.03 2.25 0.77 5.04 -1.32 -0.10 -0.87 115.64 121.39 3kxy s THR 42 Ca -0.02 -0.93 -0.12 0.00 -1.21 0.00 0.00 61.69 59.42 3kxy s THR 42 Cb -0.10 -1.90 0.05 0.00 -1.51 0.00 0.00 72.50 69.04 3kxy s THR 42 CO 0.01 0.54 1.15 -0.76 -2.21 0.00 0.00 174.62 173.35 3kxy s LEU 43 N 0.64 2.66 -0.30 9.08 1.43 0.12 -1.86 118.68 130.45 3kxy s LEU 43 Ca -0.11 0.92 -0.03 0.00 -1.03 0.00 0.00 54.13 53.88 3kxy s LEU 43 Cb -0.16 -3.54 0.19 0.00 0.03 0.00 0.00 46.19 42.71 3kxy s LEU 43 CO 0.02 -1.68 0.78 -0.22 0.23 0.00 0.00 176.35 175.49 3kxy s LEU 44 N -5.49 -1.08 -0.29 1.79 2.96 -0.87 -3.18 118.68 112.52 3kxy s LEU 44 Ca 0.60 0.33 -0.24 0.00 -0.22 0.00 0.00 54.13 54.60 3kxy s LEU 44 Cb -0.11 1.77 0.00 0.00 0.50 0.00 0.00 46.19 48.35 3kxy s LEU 44 CO 0.50 -0.20 0.82 -0.22 -1.32 0.00 0.00 176.35 175.93 3kxy s LEU 45 N 2.89 4.07 -0.80 -0.68 2.96 0.65 -0.37 118.68 127.40 3kxy s LEU 45 Ca 0.15 0.78 -0.14 0.00 -0.22 0.00 0.00 54.13 54.70 3kxy s LEU 45 Cb -0.09 -3.13 0.21 0.00 0.50 0.00 0.00 46.19 43.67 3kxy s LEU 45 CO -0.21 -0.61 0.74 -0.76 -1.32 0.00 0.00 176.35 174.19 3kxy s LEU 46 N 2.97 6.67 0.17 -0.68 1.43 0.08 -4.81 118.68 124.51 3kxy s LEU 46 Ca 0.34 -2.63 -0.15 0.00 -1.03 0.00 0.00 54.13 50.66 3kxy s LEU 46 Cb -0.14 -2.20 0.11 0.00 0.03 0.00 0.00 46.19 43.99 3kxy s LEU 46 CO 0.11 -0.59 1.74 0.00 0.23 0.00 0.00 176.35 177.85 3kxy h ALA 47 N 7.83 0.48 -0.57 4.21 0.00 -1.95 0.46 119.26 129.71 3kxy h ALA 47 Ca 0.07 0.07 -0.03 0.00 0.00 0.00 0.00 54.91 55.02 3kxy h ALA 47 Cb 1.04 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.87 3kxy h ALA 47 CO 0.77 -0.28 0.24 1.05 0.00 0.00 0.00 179.25 181.03 3kxy h GLU 48 N 0.27 0.83 -0.00 0.00 9.09 -1.96 -1.73 114.58 121.07 3kxy h GLU 48 Ca 0.20 -0.12 0.00 0.00 0.05 0.00 0.00 59.36 59.49 3kxy h GLU 48 Cb 0.21 -0.15 0.00 0.00 -1.65 0.00 0.00 28.75 27.17 3kxy h GLU 48 CO -0.23 0.67 -0.33 0.54 0.05 0.00 0.00 179.01 179.72 3kxy n ARG 49 N -4.33 0.26 -3.53 1.06 5.12 -0.73 -4.96 116.66 109.55 3kxy n ARG 49 Ca 0.05 -0.13 -0.19 0.00 -1.93 0.00 0.00 57.85 55.65 3kxy n ARG 49 Cb 0.16 -1.50 0.07 0.00 -1.16 0.00 0.00 32.46 30.03 3kxy n ARG 49 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 3kxy n GLU 50 N -1.26 -5.59 -4.05 5.56 1.02 0.15 -4.92 120.64 111.55 3kxy n GLU 50 Ca 0.08 0.75 -0.08 0.00 -0.02 0.00 0.00 57.16 57.90 3kxy n GLU 50 Cb 0.33 -5.57 -0.10 0.00 -0.02 0.00 0.00 31.44 26.08 3kxy n GLU 50 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 3kxy s ARG 51 N -5.55 0.51 -0.23 3.49 0.52 -0.85 -1.96 118.95 114.89 3kxy s ARG 51 Ca 0.04 -1.02 0.02 0.00 -0.52 0.00 0.00 55.73 54.25 3kxy s ARG 51 Cb -0.01 0.17 0.04 0.00 0.52 0.00 0.00 34.95 35.68 3kxy s ARG 51 CO 0.76 -0.09 -0.14 -1.17 0.02 0.00 0.00 175.30 174.69 3kxy s LEU 52 N -2.44 2.85 0.18 2.53 2.96 -0.98 -0.74 118.68 123.03 3kxy s LEU 52 Ca -0.01 -1.09 -0.08 0.00 -0.22 0.00 0.00 54.13 52.74 3kxy s LEU 52 Cb 0.02 -1.47 -0.06 0.00 0.50 0.00 0.00 46.19 45.17 3kxy s LEU 52 CO -0.07 -0.12 0.47 -0.76 -1.32 0.00 0.00 176.35 174.54 3kxy s LEU 53 N 1.21 4.23 -0.15 -0.68 1.43 0.50 -1.39 118.68 123.84 3kxy s LEU 53 Ca -0.03 0.78 0.01 0.00 -1.03 0.00 0.00 54.13 53.86 3kxy s LEU 53 Cb -0.17 -3.45 0.02 0.00 0.03 0.00 0.00 46.19 42.62 3kxy s LEU 53 CO -0.08 0.01 -0.18 -0.76 0.23 0.00 0.00 176.35 175.57 3kxy s LEU 54 N -2.62 1.93 -0.34 1.79 1.43 0.63 -2.05 118.68 119.45 3kxy s LEU 54 Ca 0.43 -0.55 0.03 0.00 -1.03 0.00 0.00 54.13 53.01 3kxy s LEU 54 Cb -0.12 -1.32 0.10 0.00 0.03 0.00 0.00 46.19 44.88 3kxy s LEU 54 CO 0.22 0.01 0.07 -0.70 0.23 0.00 0.00 176.35 176.18 3kxy s GLU 55 N 1.16 1.38 -0.22 1.70 2.12 -0.78 -2.13 118.70 121.94 3kxy s GLU 55 Ca -0.00 -1.79 -0.11 0.00 0.36 0.00 0.00 54.97 53.43 3kxy s GLU 55 Cb -0.14 -3.03 -0.05 0.00 0.26 0.00 0.00 34.13 31.17 3kxy s GLU 55 CO -0.07 -0.96 0.17 0.00 -0.54 0.00 0.00 175.26 173.86 3kxy s ALA 56 N 0.95 3.63 -0.15 6.30 0.00 -0.44 -0.92 121.76 131.14 3kxy s ALA 56 Ca 0.11 -0.79 -0.21 0.00 0.00 0.00 0.00 51.96 51.08 3kxy s ALA 56 Cb -0.19 -2.29 -0.03 0.00 0.00 0.00 0.00 23.12 20.61 3kxy s ALA 56 CO -0.10 -0.06 0.61 -0.51 0.00 0.00 0.00 175.76 175.69 3kxy s ASP 57 N 0.79 6.75 0.00 0.00 1.11 0.11 -0.73 116.67 124.70 3kxy s ASP 57 Ca 0.09 0.91 0.00 0.00 0.18 0.00 0.00 52.55 53.73 3kxy s ASP 57 Cb -0.13 -2.35 0.00 0.00 1.07 0.00 0.00 42.92 41.52 3kxy s ASP 57 CO 0.02 -0.17 0.00 1.33 1.18 0.00 0.00 175.17 177.53 3kxy n VAL 58 N 4.24 0.00 -3.94 -1.27 0.24 -1.21 -4.15 118.33 112.24 3kxy n VAL 58 Ca -0.03 0.31 -0.10 0.00 -2.04 0.00 0.00 64.34 62.49 3kxy n VAL 58 Cb 0.51 -1.29 -0.11 0.00 -1.47 0.00 0.00 33.84 31.47 3kxy n VAL 58 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 3kxy s VAL 59 N -0.72 0.09 0.60 3.34 1.01 -1.26 -4.89 120.40 118.56 3kxy s VAL 59 Ca 0.00 -0.76 -0.17 0.00 0.00 0.00 0.00 61.98 61.05 3kxy s VAL 59 Cb 0.00 -0.27 -0.03 0.00 0.00 0.00 0.00 36.38 36.08 3kxy s VAL 59 CO 0.00 -0.42 1.11 -0.83 0.00 0.00 0.00 175.10 174.96 3kxy s GLY 60 N -1.27 2.37 0.35 4.51 0.00 -1.26 -2.56 107.32 109.46 3kxy s GLY 60 Ca -0.14 0.65 0.06 0.00 0.00 0.00 0.00 44.72 45.29 3kxy s GLY 60 CO -0.00 1.00 1.90 1.19 0.00 0.00 0.00 173.10 177.19 3kxy h ILE 61 N 0.62 1.19 0.00 0.90 2.10 -1.84 -2.91 117.51 117.57 3kxy h ILE 61 Ca -0.48 -0.74 0.00 0.00 1.08 0.00 0.00 64.86 64.72 3kxy h ILE 61 Cb 1.25 0.98 0.00 0.00 -1.09 0.00 0.00 36.82 37.96 3kxy h ILE 61 CO 0.56 0.25 0.00 -0.90 -1.08 0.00 0.00 178.15 176.98 3kxy n ASP 62 N -4.29 0.48 0.06 2.19 5.68 -1.26 -3.00 116.55 116.41 3kxy n ASP 62 Ca 0.01 0.70 -0.18 0.00 -0.50 0.00 0.00 54.79 54.82 3kxy n ASP 62 Cb 0.24 -0.77 -0.09 0.00 -1.14 0.00 0.00 41.12 39.36 3kxy n ASP 62 CO 0.00 0.00 0.00 0.58 -1.33 0.00 0.00 177.20 176.45 3kxy h VAL 63 N 0.00 1.33 -3.92 2.12 2.07 -1.91 -3.47 116.25 112.48 3kxy h VAL 63 Ca 0.00 -2.39 -0.22 0.00 0.82 0.00 0.00 66.70 64.91 3kxy h VAL 63 Cb 0.08 2.46 -0.17 0.00 -1.52 0.00 0.00 31.29 32.14 3kxy h VAL 63 CO 0.00 0.72 -0.71 -0.22 0.02 0.00 0.00 177.57 177.39 3kxy s LEU 64 N -7.89 2.42 0.00 2.57 2.96 -1.16 -4.88 118.68 112.70 3kxy s LEU 64 Ca -0.08 -0.84 -0.30 0.00 -0.22 0.00 0.00 54.13 52.69 3kxy s LEU 64 Cb 0.07 -0.05 0.11 0.00 0.50 0.00 0.00 46.19 46.83 3kxy s LEU 64 CO 0.90 -0.40 1.24 -0.83 -1.32 0.00 0.00 176.35 175.94 3kxy s GLY 65 N -2.51 -0.39 0.27 7.98 0.00 -1.26 -4.85 107.32 106.56 3kxy s GLY 65 Ca 0.03 0.64 0.10 0.00 0.00 0.00 0.00 44.72 45.48 3kxy s GLY 65 CO -0.04 0.11 -0.01 1.85 0.00 0.00 0.00 173.10 175.01 3kxy s GLU 66 N -2.55 2.25 -1.18 2.90 -6.30 -1.26 -4.90 118.70 107.66 3kxy s GLU 66 Ca 0.14 -1.45 0.00 0.00 -2.50 0.00 0.00 54.97 51.16 3kxy s GLU 66 Cb 0.04 -2.13 0.00 0.00 0.00 0.00 0.00 34.13 32.04 3kxy s GLU 66 CO -0.03 0.35 0.00 0.41 0.02 0.00 0.00 175.26 176.01 3kxy n GLY 67 N -0.88 0.28 0.39 -1.50 0.00 -1.26 -4.86 105.19 97.36 3kxy n GLY 67 Ca -0.06 -0.37 0.21 0.00 0.00 0.00 0.00 46.02 45.80 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 0.39 -0.01 -0.61 6.09 -1.90 0.73 117.51 122.20 3kxy h ILE 68 Ca -0.29 0.00 -0.03 0.00 -1.37 0.00 0.00 64.86 63.17 3kxy h ILE 68 Cb 1.11 0.64 -0.00 0.00 0.47 0.00 0.00 36.82 39.04 3kxy h ILE 68 CO 0.37 0.00 -0.13 -0.26 -3.07 0.00 0.00 178.15 175.06 3kxy h PHE 69 N 0.00 0.01 -0.59 2.19 0.04 -1.98 -0.93 116.94 115.68 3kxy h PHE 69 Ca 0.21 -0.00 -0.07 0.00 2.80 0.00 0.00 57.97 60.90 3kxy h PHE 69 Cb 1.11 -0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.23 3kxy h PHE 69 CO 0.00 0.14 0.07 -0.09 -0.60 0.00 0.00 178.31 177.84 3kxy h ARG 70 N 0.01 0.97 -0.32 1.51 2.43 -1.22 -0.80 114.38 116.95 3kxy h ARG 70 Ca 0.00 -0.25 -0.13 0.00 -0.81 0.00 0.00 59.98 58.79 3kxy h ARG 70 Cb 0.24 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 29.67 3kxy h ARG 70 CO 0.02 0.91 -0.31 1.96 -1.51 0.00 0.00 179.97 181.03 3kxy h GLN 71 N 0.91 0.78 -0.65 0.20 4.20 -1.35 -2.50 115.11 116.69 3kxy h GLN 71 Ca 0.18 -0.41 -0.00 0.00 0.06 0.00 0.00 58.65 58.48 3kxy h GLN 71 Cb 0.43 0.01 -0.03 0.00 0.30 0.00 0.00 27.48 28.19 3kxy h GLN 71 CO 0.01 1.04 0.39 -0.07 -0.67 0.00 0.00 178.83 179.53 3kxy h LEU 72 N 0.55 0.79 -1.23 1.46 3.38 -1.00 -1.02 115.31 118.23 3kxy h LEU 72 Ca 0.05 -0.06 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 3kxy h LEU 72 Cb 0.89 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.42 3kxy h LEU 72 CO 0.08 0.62 0.12 0.00 0.09 0.00 0.00 178.44 179.34 3kxy h ALA 73 N 1.20 1.38 0.00 1.53 0.00 -1.14 -1.13 119.26 121.11 3kxy h ALA 73 Ca 0.23 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.98 3kxy h ALA 73 Cb -0.02 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.58 3kxy h ALA 73 CO -0.04 0.45 0.00 1.03 0.00 0.00 0.00 179.25 180.68 3kxy h SER 74 N 0.64 0.00 0.54 0.00 0.87 -0.89 -2.89 113.55 111.81 3kxy h SER 74 Ca 0.15 0.00 -0.29 0.00 -1.23 0.00 0.00 61.79 60.42 3kxy h SER 74 Cb 0.22 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.18 3kxy h SER 74 CO -0.01 0.00 -1.40 -0.26 -0.53 0.00 0.00 176.83 174.64 3kxy h PHE 75 N 0.00 0.47 0.00 2.24 0.04 -0.04 -3.30 116.94 116.35 3kxy h PHE 75 Ca 0.00 -0.34 -0.00 0.00 2.80 0.00 0.00 57.97 60.43 3kxy h PHE 75 Cb 0.62 -0.02 -0.00 0.00 2.20 0.00 0.00 35.95 38.76 3kxy h PHE 75 CO 0.00 1.33 -0.00 -0.91 -0.60 0.00 0.00 178.31 178.13 3kxy h ASN 76 N 0.07 0.00 -0.01 2.17 2.35 -1.08 0.13 115.58 119.20 3kxy h ASN 76 Ca -0.19 0.00 -0.25 0.00 -0.55 0.00 0.00 56.30 55.31 3kxy h ASN 76 Cb 2.00 0.00 0.02 0.00 0.05 0.00 0.00 38.32 40.38 3kxy h ASN 76 CO 0.18 0.00 -0.97 -0.09 -1.65 0.00 0.00 177.43 174.91 3kxy h ARG 77 N 0.00 0.71 -0.07 0.81 2.43 -1.63 -2.71 114.38 113.91 3kxy h ARG 77 Ca -0.00 -0.71 0.00 0.00 -0.81 0.00 0.00 59.98 58.46 3kxy h ARG 77 Cb 0.02 0.19 0.00 0.00 -0.42 0.00 0.00 29.97 29.76 3kxy h ARG 77 CO 0.00 1.29 0.00 0.72 -1.51 0.00 0.00 179.97 180.47 3kxy n HIS 78 N -3.87 0.06 0.30 2.20 8.25 -0.79 -3.88 115.22 117.50 3kxy n HIS 78 Ca -0.10 -0.03 0.06 0.00 -0.26 0.00 0.00 57.72 57.39 3kxy n HIS 78 Cb 0.84 0.00 0.08 0.00 1.12 0.00 0.00 29.99 32.03 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 1.22 0.14 0.49 4.41 8.01 0.38 -4.41 117.44 127.67 3kxy n TRP 79 Ca 0.15 -0.14 0.12 0.00 -1.31 0.00 0.00 57.50 56.32 3kxy n TRP 79 Cb 0.57 -0.01 0.46 0.00 -2.01 0.00 0.00 31.31 30.32 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 0.63 0.79 0.21 -5.99 -0.00 -1.02 -2.37 115.22 107.47 3kxy n HIS 80 Ca 0.08 0.28 0.11 0.00 0.46 0.00 0.00 57.72 58.65 3kxy n HIS 80 Cb 0.33 -0.96 0.15 0.00 -0.12 0.00 0.00 29.99 29.39 3kxy n HIS 80 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 3kxy h ARG 81 N 0.00 0.00 -0.36 1.57 3.08 -1.83 -3.20 114.38 113.63 3kxy h ARG 81 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3kxy h ARG 81 Cb 0.47 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.52 3kxy h ARG 81 CO 0.00 0.07 0.00 1.19 -1.07 0.00 0.00 179.97 180.16 3kxy n PHE 82 N -3.11 0.46 -3.22 3.04 3.72 -1.00 -4.97 117.46 112.38 3kxy n PHE 82 Ca 0.04 -0.24 -0.15 0.00 -0.05 0.00 0.00 57.45 57.05 3kxy n PHE 82 Cb 0.56 -0.00 0.07 0.00 -0.94 0.00 0.00 39.48 39.18 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 1.46 -2.43 -3.92 4.37 2.03 -1.21 -5.03 116.55 111.80 3kxy n ASP 83 Ca 0.19 -0.51 -0.09 0.00 0.52 0.00 0.00 54.79 54.90 3kxy n ASP 83 Cb 0.60 -4.37 -0.09 0.00 -0.72 0.00 0.00 41.12 36.54 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 -5.73 1.74 0.00 -2.67 1.43 -1.16 -4.77 118.68 107.53 3kxy s LEU 84 Ca 0.05 -0.65 -0.26 0.00 -1.03 0.00 0.00 54.13 52.24 3kxy s LEU 84 Cb -0.02 0.73 0.06 0.00 0.03 0.00 0.00 46.19 46.99 3kxy s LEU 84 CO 0.61 -0.62 0.57 -1.38 0.23 0.00 0.00 176.35 175.77 3kxy s HIS 85 N -3.36 -0.51 0.23 0.29 -3.43 -1.21 -4.18 115.29 103.11 3kxy s HIS 85 Ca 0.01 0.74 -0.11 0.00 -0.80 0.00 0.00 55.06 54.91 3kxy s HIS 85 Cb 0.03 0.36 -0.07 0.00 -1.43 0.00 0.00 32.58 31.47 3kxy s HIS 85 CO -0.08 -0.61 0.57 -0.06 -2.00 0.00 0.00 174.74 172.56 3kxy s PHE 86 N -1.82 3.44 0.27 0.38 0.08 -1.26 -1.18 117.98 117.90 3kxy s PHE 86 Ca -0.09 0.95 -0.08 0.00 0.12 0.00 0.00 56.93 57.83 3kxy s PHE 86 Cb -0.01 -2.31 -0.01 0.00 -0.57 0.00 0.00 43.02 40.12 3kxy s PHE 86 CO 0.04 0.27 0.44 0.20 -0.10 0.00 0.00 175.22 176.07 3kxy s GLY 87 N -2.25 0.94 -0.04 4.36 0.00 -0.19 -4.96 107.32 105.18 3kxy s GLY 87 Ca 0.47 -1.18 0.01 0.00 0.00 0.00 0.00 44.72 44.02 3kxy s GLY 87 CO 0.20 -0.83 -0.03 -0.12 0.00 0.00 0.00 173.10 172.32 3kxy s PHE 88 N -3.70 0.57 -0.33 1.90 5.36 -1.26 -0.57 117.98 119.96 3kxy s PHE 88 Ca 0.27 -0.12 -0.10 0.00 -0.96 0.00 0.00 56.93 56.01 3kxy s PHE 88 Cb 0.00 -0.54 -0.00 0.00 -0.34 0.00 0.00 43.02 42.14 3kxy s PHE 88 CO 0.13 -0.15 0.17 0.34 -1.46 0.00 0.00 175.22 174.25 3kxy s ASP 89 N 0.85 5.64 0.14 6.13 2.15 -1.25 -4.99 116.67 125.34 3kxy s ASP 89 Ca -0.10 -0.61 -0.17 0.00 0.43 0.00 0.00 52.55 52.10 3kxy s ASP 89 Cb -0.13 -2.02 0.02 0.00 -0.30 0.00 0.00 42.92 40.49 3kxy s ASP 89 CO -0.00 -0.24 1.75 -0.33 -0.17 0.00 0.00 175.17 176.18 3kxy h GLU 90 N 8.38 0.22 0.57 4.34 4.39 -1.98 -1.49 114.58 129.01 3kxy h GLU 90 Ca -0.31 -0.01 -0.03 0.00 0.34 0.00 0.00 59.36 59.35 3kxy h GLU 90 Cb 1.14 -0.05 0.01 0.00 -0.10 0.00 0.00 28.75 29.74 3kxy h GLU 90 CO 0.63 0.15 -0.28 -0.07 -1.16 0.00 0.00 179.01 178.28 3kxy h LEU 91 N 0.23 -0.65 -2.35 1.33 -0.00 -1.99 -3.06 115.31 108.82 3kxy h LEU 91 Ca 0.13 0.02 -0.00 0.00 -0.00 0.00 0.00 57.88 58.03 3kxy h LEU 91 Cb 0.11 0.17 -0.00 0.00 -0.00 0.00 0.00 40.66 40.94 3kxy h LEU 91 CO -0.14 -0.42 -0.02 0.00 -0.00 0.00 0.00 178.44 177.85 3kxy h THR 92 N -0.86 0.13 -5.11 0.22 1.03 -2.01 -3.46 112.91 102.84 3kxy h THR 92 Ca -0.08 -0.24 -0.24 0.00 -0.01 0.00 0.00 66.41 65.85 3kxy h THR 92 Cb 0.59 1.21 0.16 0.00 -1.07 0.00 0.00 68.15 69.04 3kxy h THR 92 CO 0.13 0.02 -0.71 0.61 -0.01 0.00 0.00 175.52 175.56 3kxy n GLY 93 N -0.71 -0.67 3.62 2.99 0.00 -0.56 -4.98 105.19 104.87 3kxy n GLY 93 Ca -0.02 0.32 -0.02 0.00 0.00 0.00 0.00 46.02 46.30 3kxy n GLY 93 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kxy s LYS 94 N -4.51 0.41 0.81 1.61 -2.85 -1.23 -2.57 119.74 111.41 3kxy s LYS 94 Ca 0.27 0.74 -0.13 0.00 -1.00 0.00 0.00 55.97 55.85 3kxy s LYS 94 Cb -0.03 0.14 0.08 0.00 -2.06 0.00 0.00 37.83 35.96 3kxy s LYS 94 CO 0.63 -0.09 1.20 0.14 0.10 0.00 0.00 175.35 177.33 3kxy s VAL 95 N 1.53 2.06 0.12 1.79 -7.23 -1.06 -3.83 120.40 113.78 3kxy s VAL 95 Ca -0.08 0.03 -0.05 0.00 -1.81 0.00 0.00 61.98 60.06 3kxy s VAL 95 Cb -0.04 -2.43 -0.02 0.00 0.56 0.00 0.00 36.38 34.45 3kxy s VAL 95 CO -0.16 -0.02 0.15 -1.10 -0.31 0.00 0.00 175.10 173.66 3kxy s GLN 96 N -4.15 0.94 -0.10 4.82 -0.21 0.26 -3.34 119.66 117.88 3kxy s GLN 96 Ca 0.73 -1.22 0.01 0.00 0.02 0.00 0.00 55.36 54.90 3kxy s GLN 96 Cb -0.28 0.30 -0.02 0.00 1.00 0.00 0.00 33.01 34.01 3kxy s GLN 96 CO 0.51 -0.29 -0.14 -1.17 -2.12 0.00 0.00 175.29 172.07 3kxy s LEU 97 N -2.97 2.71 0.22 2.90 2.96 0.09 -1.02 118.68 123.57 3kxy s LEU 97 Ca 0.15 -0.29 0.11 0.00 -0.22 0.00 0.00 54.13 53.89 3kxy s LEU 97 Cb 0.06 -1.59 -0.05 0.00 0.50 0.00 0.00 46.19 45.11 3kxy s LEU 97 CO -0.03 0.23 -0.19 -0.31 -1.32 0.00 0.00 176.35 174.73 3kxy s TYR 98 N -0.03 2.37 0.19 5.38 2.02 -0.32 -1.33 117.35 125.63 3kxy s TYR 98 Ca -0.03 -0.32 -0.21 0.00 -0.37 0.00 0.00 57.07 56.14 3kxy s TYR 98 Cb -0.14 -1.12 0.05 0.00 -0.40 0.00 0.00 41.96 40.35 3kxy s TYR 98 CO 0.04 0.58 0.59 0.00 -1.57 0.00 0.00 175.55 175.18 3kxy s ALA 99 N -1.97 -1.31 0.07 3.71 0.00 -0.90 -3.31 121.76 118.04 3kxy s ALA 99 Ca 0.25 0.13 -0.09 0.00 0.00 0.00 0.00 51.96 52.24 3kxy s ALA 99 Cb -0.07 0.86 0.00 0.00 0.00 0.00 0.00 23.12 23.91 3kxy s ALA 99 CO 0.13 -0.82 0.19 1.14 0.00 0.00 0.00 175.76 176.41 3kxy s GLN 100 N -3.81 0.78 -0.29 0.00 -2.07 -1.26 -0.27 119.66 112.74 3kxy s GLN 100 Ca 0.05 -0.81 -0.02 0.00 -1.82 0.00 0.00 55.36 52.76 3kxy s GLN 100 Cb -0.02 0.32 0.09 0.00 -1.09 0.00 0.00 33.01 32.32 3kxy s GLN 100 CO -0.07 -0.24 0.09 0.42 -1.32 0.00 0.00 175.29 174.17 3kxy s ILE 101 N -3.30 0.70 0.73 3.63 1.01 -0.49 -5.00 121.20 118.49 3kxy s ILE 101 Ca 0.01 -1.17 -0.15 0.00 0.00 0.00 0.00 60.65 59.33 3kxy s ILE 101 Cb 0.02 -1.47 0.04 0.00 0.01 0.00 0.00 42.46 41.06 3kxy s ILE 101 CO -0.08 -0.60 1.21 -0.76 0.00 0.00 0.00 174.94 174.71 3kxy s LEU 102 N 1.72 3.32 0.65 2.97 1.43 -1.26 -2.31 118.68 125.19 3kxy s LEU 102 Ca 0.08 2.37 0.40 0.00 -1.03 0.00 0.00 54.13 55.94 3kxy s LEU 102 Cb -0.17 -4.59 2.20 0.00 0.03 0.00 0.00 46.19 43.66 3kxy s LEU 102 CO -0.24 -2.27 2.28 0.00 0.23 0.00 0.00 176.35 176.35 3kxy h ALA 103 N -0.29 1.17 -0.04 4.21 0.00 -1.75 -1.06 119.26 121.50 3kxy h ALA 103 Ca -0.48 -0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.26 3kxy h ALA 103 Cb 1.30 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.08 3kxy h ALA 103 CO 0.50 -0.07 -0.74 0.00 0.00 0.00 0.00 179.25 178.94 3kxy h ALA 104 N 1.89 0.67 -0.45 0.00 0.00 -1.89 -3.16 119.26 116.32 3kxy h ALA 104 Ca 0.01 -0.63 0.00 0.00 0.00 0.00 0.00 54.91 54.29 3kxy h ALA 104 Cb 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.84 3kxy h ALA 104 CO -0.00 0.81 0.00 1.04 0.00 0.00 0.00 179.25 181.10 3kxy n GLN 105 N -3.78 2.60 -2.10 0.00 3.00 -0.51 -4.94 117.38 111.66 3kxy n GLN 105 Ca -0.03 -2.22 -0.37 0.00 -0.01 0.00 0.00 57.00 54.37 3kxy n GLN 105 Cb 0.71 -1.39 -0.03 0.00 0.00 0.00 0.00 30.24 29.52 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 -1.06 3.26 0.10 1.08 2.96 -0.58 -4.70 118.68 119.75 3kxy s LEU 106 Ca 0.33 0.11 -0.01 0.00 -0.22 0.00 0.00 54.13 54.34 3kxy s LEU 106 Cb 0.18 -2.54 -0.04 0.00 0.50 0.00 0.00 46.19 44.29 3kxy s LEU 106 CO 0.23 -2.36 0.02 0.42 -1.32 0.00 0.00 176.35 173.34 3kxy s THR 107 N 8.82 0.17 0.35 3.68 -4.23 -1.26 -5.03 115.64 118.13 3kxy s THR 107 Ca 0.64 -1.87 0.03 0.00 -1.18 0.00 0.00 61.69 59.31 3kxy s THR 107 Cb -0.11 -1.82 0.21 0.00 1.34 0.00 0.00 72.50 72.12 3kxy s THR 107 CO 0.17 -0.70 1.95 0.25 -0.54 0.00 0.00 174.62 175.75 3kxy h LEU 108 N 2.99 0.61 0.20 4.79 5.85 -1.95 0.80 115.31 128.60 3kxy h LEU 108 Ca -0.35 -0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.30 3kxy h LEU 108 Cb 1.17 -0.16 0.00 0.00 0.37 0.00 0.00 40.66 42.05 3kxy h LEU 108 CO 0.62 0.54 -0.10 -0.33 -0.34 0.00 0.00 178.44 178.84 3kxy h GLU 109 N 0.68 -0.26 -0.55 1.25 4.39 -1.96 -2.82 114.58 115.30 3kxy h GLU 109 Ca 0.17 0.02 -0.05 0.00 0.34 0.00 0.00 59.36 59.84 3kxy h GLU 109 Cb 0.11 0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 28.80 3kxy h GLU 109 CO -0.02 0.03 0.17 0.00 -1.16 0.00 0.00 179.01 178.03 3kxy h PHE 111 N 0.77 -0.73 -0.79 0.00 3.57 -0.86 0.17 116.94 119.07 3kxy h PHE 111 Ca 0.18 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.66 3kxy h PHE 111 Cb 0.29 0.34 -0.04 0.00 2.79 0.00 0.00 35.95 39.33 3kxy h PHE 111 CO 0.02 -0.35 0.32 0.93 -2.23 0.00 0.00 178.31 177.00 3kxy h GLU 112 N -0.36 1.18 -0.58 1.11 5.08 -1.45 -0.35 114.58 119.21 3kxy h GLU 112 Ca 0.09 -0.21 -0.06 0.00 -1.00 0.00 0.00 59.36 58.18 3kxy h GLU 112 Cb 0.49 -0.19 -0.03 0.00 0.50 0.00 0.00 28.75 29.52 3kxy h GLU 112 CO -0.30 0.95 0.11 0.00 -1.00 0.00 0.00 179.01 178.76 3kxy h ALA 113 N 1.19 1.09 -0.16 3.43 0.00 -0.90 0.96 119.26 124.87 3kxy h ALA 113 Ca 0.27 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 3kxy h ALA 113 Cb 0.21 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 3kxy h ALA 113 CO -0.02 0.60 -0.23 1.15 0.00 0.00 0.00 179.25 180.74 3kxy h THR 114 N 0.88 1.35 -0.42 0.00 2.02 -0.27 -2.32 112.91 114.14 3kxy h THR 114 Ca 0.18 -1.45 -0.04 0.00 0.77 0.00 0.00 66.41 65.87 3kxy h THR 114 Cb 0.37 1.91 -0.02 0.00 -1.74 0.00 0.00 68.15 68.67 3kxy h THR 114 CO 0.01 0.43 0.10 0.25 0.37 0.00 0.00 175.52 176.68 3kxy h LEU 115 N 0.08 0.64 0.11 2.58 5.85 -0.93 -1.59 115.31 122.04 3kxy h LEU 115 Ca 0.02 -0.24 0.00 0.00 0.84 0.00 0.00 57.88 58.50 3kxy h LEU 115 Cb 0.80 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.65 3kxy h LEU 115 CO 0.05 0.71 -0.09 0.00 -0.34 0.00 0.00 178.44 178.77 3kxy h ALA 116 N 0.95 -0.19 -0.81 1.25 0.00 -0.85 -1.14 119.26 118.47 3kxy h ALA 116 Ca 0.13 -0.03 0.09 0.00 0.00 0.00 0.00 54.91 55.11 3kxy h ALA 116 Cb 0.32 0.13 -0.07 0.00 0.00 0.00 0.00 17.79 18.17 3kxy h ALA 116 CO 0.00 -0.62 0.46 -0.97 0.00 0.00 0.00 179.25 178.12 3kxy h ASN 117 N -0.22 0.66 -0.82 0.00 -1.24 -1.35 -1.80 115.58 110.81 3kxy h ASN 117 Ca -0.00 0.05 -0.04 0.00 0.71 0.00 0.00 56.30 57.02 3kxy h ASN 117 Cb 0.20 -0.08 -0.04 0.00 0.73 0.00 0.00 38.32 39.14 3kxy h ASN 117 CO -0.02 0.37 0.35 0.25 -1.29 0.00 0.00 177.43 177.10 3kxy h LEU 118 N 0.77 1.11 -1.05 0.34 5.85 -0.88 -2.50 115.31 118.95 3kxy h LEU 118 Ca 0.39 -0.16 -0.09 0.00 0.84 0.00 0.00 57.88 58.86 3kxy h LEU 118 Cb 0.37 -0.29 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 3kxy h LEU 118 CO -0.25 0.97 -0.29 -0.07 -0.34 0.00 0.00 178.44 178.46 3kxy h LEU 119 N 1.18 0.33 -0.20 2.25 3.38 -0.46 -1.05 115.31 120.74 3kxy h LEU 119 Ca 0.27 -0.11 -0.06 0.00 0.09 0.00 0.00 57.88 58.08 3kxy h LEU 119 Cb 0.19 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 3kxy h LEU 119 CO -0.03 0.61 -0.09 0.44 0.09 0.00 0.00 178.44 179.47 3kxy h ASP 120 N 0.29 0.43 1.45 -0.43 3.32 -0.98 -2.66 116.42 117.85 3kxy h ASP 120 Ca 0.04 -0.40 -0.02 0.00 0.02 0.00 0.00 57.03 56.66 3kxy h ASP 120 Cb 0.66 -0.12 -0.00 0.00 0.22 0.00 0.00 39.33 40.09 3kxy h ASP 120 CO 0.05 0.74 -0.12 0.45 -1.72 0.00 0.00 179.24 178.64 3kxy h HIS 121 N 0.13 0.00 0.03 4.55 3.86 -1.40 -2.57 115.15 119.75 3kxy h HIS 121 Ca 0.05 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.26 3kxy h HIS 121 Cb 0.57 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.04 3kxy h HIS 121 CO 0.06 0.12 -0.02 0.00 0.86 0.00 0.00 177.93 178.95 3kxy h ALA 122 N 1.88 -0.04 -0.09 2.45 0.00 -1.09 -2.54 119.26 119.83 3kxy h ALA 122 Ca -0.00 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 3kxy h ALA 122 Cb 0.87 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.68 3kxy h ALA 122 CO 0.02 -0.32 0.05 0.93 0.00 0.00 0.00 179.25 179.92 3kxy h GLU 123 N -0.44 0.12 -0.74 0.00 5.08 -1.49 -2.51 114.58 114.60 3kxy h GLU 123 Ca -0.00 -0.02 0.17 0.00 -1.00 0.00 0.00 59.36 58.51 3kxy h GLU 123 Cb 0.41 -0.02 -0.12 0.00 0.50 0.00 0.00 28.75 29.52 3kxy h GLU 123 CO 0.01 0.17 0.13 0.35 -1.00 0.00 0.00 179.01 178.66 3kxy h PHE 124 N 0.05 0.18 0.00 4.33 3.57 -1.49 -1.45 116.94 122.12 3kxy h PHE 124 Ca 0.03 0.05 -0.02 0.00 3.53 0.00 0.00 57.97 61.56 3kxy h PHE 124 Cb 0.08 0.04 -0.00 0.00 2.79 0.00 0.00 35.95 38.86 3kxy h PHE 124 CO -0.04 -0.14 -0.09 -1.49 -2.23 0.00 0.00 178.31 174.31 3kxy h TRP 125 N 0.21 0.00 -0.11 0.41 4.06 -1.33 -3.16 115.95 116.03 3kxy h TRP 125 Ca 0.42 0.00 -0.18 0.00 2.06 0.00 0.00 58.89 61.19 3kxy h TRP 125 Cb 0.73 0.00 -0.00 0.00 -1.00 0.00 0.00 29.16 28.89 3kxy h TRP 125 CO -0.31 0.09 -0.70 1.96 -3.56 0.00 0.00 178.44 175.93 3kxy h GLN 126 N 0.00 0.48 -0.29 0.49 4.20 -0.83 -3.17 115.11 116.00 3kxy h GLN 126 Ca -0.00 -0.37 -0.07 0.00 0.06 0.00 0.00 58.65 58.27 3kxy h GLN 126 Cb 1.04 0.07 -0.01 0.00 0.30 0.00 0.00 27.48 28.89 3kxy h GLN 126 CO 0.01 1.00 -0.10 0.00 -0.67 0.00 0.00 178.83 179.07 3kxy h ARG 127 N 0.34 0.57 0.37 1.46 3.08 -1.40 -3.35 114.38 115.45 3kxy h ARG 127 Ca -0.02 -0.23 -0.02 0.00 0.07 0.00 0.00 59.98 59.77 3kxy h ARG 127 Cb 1.27 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 31.30 3kxy h ARG 127 CO 0.12 0.79 -0.18 -0.07 -1.07 0.00 0.00 179.97 179.57 3kxy h LEU 128 N 0.33 -0.42 -9.74 3.04 -0.00 -1.63 -3.45 115.31 103.44 3kxy h LEU 128 Ca 0.07 0.01 -0.57 0.00 -0.00 0.00 0.00 57.88 57.39 3kxy h LEU 128 Cb 0.59 0.11 0.11 0.00 -0.00 0.00 0.00 40.66 41.48 3kxy h LEU 128 CO 0.03 -0.24 0.47 0.18 -0.00 0.00 0.00 178.44 178.88 3kxy n LEU 129 N -3.68 3.51 0.05 1.67 4.77 -1.20 -1.47 117.00 120.66 3kxy n LEU 129 Ca -0.06 1.18 -0.12 0.00 -0.03 0.00 0.00 56.01 56.98 3kxy n LEU 129 Cb 0.20 -1.47 -0.01 0.00 -2.33 0.00 0.00 43.42 39.81 3kxy n LEU 129 CO 0.15 -0.61 0.28 -0.65 -1.33 0.00 0.00 177.39 175.23 3kxy h PRO 130 N 2.38 0.44 0.00 3.23 0.11 -1.87 -3.47 132.00 132.82 3kxy h PRO 130 Ca -0.46 -0.40 0.00 0.00 0.11 0.00 0.00 66.00 65.25 3kxy h PRO 130 Cb 1.29 0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.50 3kxy h PRO 130 CO 0.62 1.05 0.00 0.00 -0.21 0.00 0.00 178.00 179.45