#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 -0.58 -2.12 5.85 -2.01 -2.81 115.31 113.64 3kxy h LEU 3 Ca 0.00 0.00 -0.15 0.00 0.84 0.00 0.00 57.88 58.57 3kxy h LEU 3 Cb 0.00 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.02 3kxy h LEU 3 CO 0.00 0.21 -0.52 0.74 -0.34 0.00 0.00 178.44 178.53 3kxy h THR 4 N 0.00 1.32 0.00 1.05 2.02 -2.01 -3.06 112.91 112.23 3kxy h THR 4 Ca -0.00 -1.76 -0.07 0.00 0.77 0.00 0.00 66.41 65.34 3kxy h THR 4 Cb 0.64 1.75 -0.01 0.00 -1.74 0.00 0.00 68.15 68.79 3kxy h THR 4 CO 0.03 0.54 -0.35 0.77 0.37 0.00 0.00 175.52 176.88 3kxy h SER 5 N 0.40 0.00 0.08 4.18 4.64 -1.92 -2.17 113.55 118.75 3kxy h SER 5 Ca 0.01 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.33 3kxy h SER 5 Cb 1.05 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.14 3kxy h SER 5 CO 0.10 0.35 -0.04 0.50 -0.87 0.00 0.00 176.83 176.87 3kxy h LYS 6 N 0.00 -0.10 -0.91 4.77 3.64 -1.48 0.23 116.57 122.72 3kxy h LYS 6 Ca -0.00 0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.37 3kxy h LYS 6 Cb 0.82 0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 32.62 3kxy h LYS 6 CO 0.05 0.05 0.50 0.28 -2.27 0.00 0.00 179.45 178.06 3kxy h VAL 7 N -0.23 1.26 -0.01 2.00 2.07 -1.54 0.40 116.25 120.20 3kxy h VAL 7 Ca -0.01 -0.65 -0.05 0.00 0.82 0.00 0.00 66.70 66.82 3kxy h VAL 7 Cb 0.20 0.03 -0.01 0.00 -1.52 0.00 0.00 31.29 29.99 3kxy h VAL 7 CO 0.02 0.29 -0.21 0.78 0.02 0.00 0.00 177.57 178.47 3kxy h ASN 8 N 1.27 0.01 -0.23 0.57 2.35 -1.22 0.47 115.58 118.81 3kxy h ASN 8 Ca 0.32 -0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 55.93 3kxy h ASN 8 Cb 0.03 -0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.39 3kxy h ASN 8 CO -0.05 0.22 -0.39 -0.09 -1.65 0.00 0.00 177.43 175.47 3kxy h ARG 9 N 0.01 0.67 -0.26 0.81 2.43 0.89 -0.24 114.38 118.69 3kxy h ARG 9 Ca 0.00 -0.41 -0.16 0.00 -0.81 0.00 0.00 59.98 58.60 3kxy h ARG 9 Cb 0.38 0.05 0.00 0.00 -0.42 0.00 0.00 29.97 29.97 3kxy h ARG 9 CO 0.03 1.03 -0.46 -0.07 -1.51 0.00 0.00 179.97 178.99 3kxy h LEU 10 N 0.37 0.85 -1.82 3.80 3.38 -0.59 -1.75 115.31 119.54 3kxy h LEU 10 Ca 0.01 -0.53 -0.02 0.00 0.09 0.00 0.00 57.88 57.43 3kxy h LEU 10 Cb 0.99 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 41.49 3kxy h LEU 10 CO 0.09 1.22 -0.10 -0.07 0.09 0.00 0.00 178.44 179.66 3kxy h LEU 11 N 0.51 0.00 0.01 1.67 3.38 -0.10 0.27 115.31 121.05 3kxy h LEU 11 Ca 0.02 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 3kxy h LEU 11 Cb 1.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.81 3kxy h LEU 11 CO 0.10 0.10 -0.00 0.00 0.09 0.00 0.00 178.44 178.73 3kxy h ALA 12 N 1.90 -0.01 -0.68 1.53 0.00 -0.80 -1.02 119.26 120.18 3kxy h ALA 12 Ca -0.00 -0.39 -0.06 0.00 0.00 0.00 0.00 54.91 54.45 3kxy h ALA 12 Cb 0.40 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 3kxy h ALA 12 CO 0.01 -0.09 0.18 1.49 0.00 0.00 0.00 179.25 180.84 3kxy h GLU 13 N -0.84 1.06 -0.60 0.00 4.57 -1.16 -2.50 114.58 115.12 3kxy h GLU 13 Ca -0.00 -0.24 -0.06 0.00 -1.18 0.00 0.00 59.36 57.88 3kxy h GLU 13 Cb 0.79 -0.15 -0.03 0.00 -0.16 0.00 0.00 28.75 29.21 3kxy h GLU 13 CO 0.00 0.93 0.11 0.35 -1.18 0.00 0.00 179.01 179.23 3kxy h PHE 14 N 1.02 0.99 -0.99 0.92 3.57 -0.55 -2.95 116.94 118.95 3kxy h PHE 14 Ca 0.22 -0.11 0.12 0.00 3.53 0.00 0.00 57.97 61.72 3kxy h PHE 14 Cb 0.33 -0.28 -0.08 0.00 2.79 0.00 0.00 35.95 38.71 3kxy h PHE 14 CO 0.02 0.84 0.63 0.00 -2.23 0.00 0.00 178.31 177.57 3kxy h ALA 15 N 1.22 1.55 -0.33 2.41 0.00 -0.72 0.15 119.26 123.54 3kxy h ALA 15 Ca 0.19 0.02 -0.07 0.00 0.00 0.00 0.00 54.91 55.04 3kxy h ALA 15 Cb 0.37 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3kxy h ALA 15 CO 0.01 0.22 -0.08 0.78 0.00 0.00 0.00 179.25 180.18 3kxy h GLY 16 N 0.98 0.69 1.19 0.00 0.00 -1.43 -2.33 103.07 102.16 3kxy h GLY 16 Ca 0.48 -0.56 -0.13 0.00 0.00 0.00 0.00 47.33 47.12 3kxy h GLY 16 CO -0.25 0.52 -0.22 3.21 0.00 0.00 0.00 176.54 179.80 3kxy h ARG 17 N 0.42 0.93 -0.12 4.80 3.08 -1.22 -3.17 114.38 119.10 3kxy h ARG 17 Ca 0.08 -0.39 -0.14 0.00 0.07 0.00 0.00 59.98 59.60 3kxy h ARG 17 Cb 0.57 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.58 3kxy h ARG 17 CO 0.03 1.05 -0.55 0.97 -1.07 0.00 0.00 179.97 180.40 3kxy h ILE 18 N 0.80 1.35 0.00 2.04 6.09 -0.76 -3.47 117.51 123.56 3kxy h ILE 18 Ca 0.10 -1.84 0.00 0.00 -1.37 0.00 0.00 64.86 61.75 3kxy h ILE 18 Cb 0.78 1.87 0.00 0.00 0.47 0.00 0.00 36.82 39.94 3kxy h ILE 18 CO 0.06 0.55 0.00 0.61 -3.07 0.00 0.00 178.15 176.31 3kxy n GLY 19 N 0.19 1.57 3.77 8.18 0.00 -0.92 -5.10 105.19 112.87 3kxy n GLY 19 Ca -0.02 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.63 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 3.89 0.12 0.99 1.43 -0.98 -4.95 118.68 119.18 3kxy s LEU 20 Ca 0.00 2.37 -0.20 0.00 -1.03 0.00 0.00 54.13 55.28 3kxy s LEU 20 Cb 0.00 -4.36 -0.05 0.00 0.03 0.00 0.00 46.19 41.81 3kxy s LEU 20 CO 0.00 -1.18 1.76 1.55 0.23 0.00 0.00 176.35 178.71 3kxy h PRO 21 N 1.63 0.18 -3.11 1.29 0.13 -1.99 -3.38 132.00 126.75 3kxy h PRO 21 Ca -0.50 -0.01 -0.03 0.00 -0.87 0.00 0.00 66.00 64.59 3kxy h PRO 21 Cb 1.27 -0.04 -0.13 0.00 0.13 0.00 0.00 31.00 32.23 3kxy h PRO 21 CO 0.58 0.12 0.11 -1.54 -0.23 0.00 0.00 178.00 177.04 3kxy s SER 22 N -5.31 -0.45 -0.16 1.44 1.04 -1.26 -4.88 113.70 104.11 3kxy s SER 22 Ca -0.13 -0.09 -0.12 0.00 0.48 0.00 0.00 55.95 56.09 3kxy s SER 22 Cb 0.09 0.55 0.05 0.00 0.10 0.00 0.00 66.02 66.81 3kxy s SER 22 CO 0.69 -0.92 0.41 -0.22 0.98 0.00 0.00 173.24 174.18 3kxy s LEU 23 N -2.72 0.21 -0.02 2.42 2.96 -1.26 -5.02 118.68 115.25 3kxy s LEU 23 Ca 0.01 0.85 -0.29 0.00 -0.22 0.00 0.00 54.13 54.49 3kxy s LEU 23 Cb -0.00 1.39 0.09 0.00 0.50 0.00 0.00 46.19 48.16 3kxy s LEU 23 CO -0.12 -0.16 0.76 -0.94 -1.32 0.00 0.00 176.35 174.57 3kxy s SER 24 N 0.70 -0.53 0.31 3.68 1.04 -1.26 -4.01 113.70 113.63 3kxy s SER 24 Ca -0.04 0.38 -0.28 0.00 0.48 0.00 0.00 55.95 56.49 3kxy s SER 24 Cb -0.05 0.48 -0.09 0.00 0.10 0.00 0.00 66.02 66.45 3kxy s SER 24 CO -0.05 -0.63 1.13 -0.76 0.98 0.00 0.00 173.24 173.90 3kxy s LEU 25 N -1.72 4.46 0.00 2.42 1.43 -1.26 -4.91 118.68 119.10 3kxy s LEU 25 Ca -0.04 2.31 -0.01 0.00 -1.03 0.00 0.00 54.13 55.36 3kxy s LEU 25 Cb -0.00 -3.73 0.01 0.00 0.03 0.00 0.00 46.19 42.50 3kxy s LEU 25 CO 0.00 -0.28 0.05 -0.90 0.23 0.00 0.00 176.35 175.45 3kxy n ASP 26 N 0.89 -0.60 -0.29 2.29 5.68 -0.74 -4.81 116.55 118.97 3kxy n ASP 26 Ca 0.00 -0.74 0.04 0.00 -0.50 0.00 0.00 54.79 53.60 3kxy n ASP 26 Cb 0.45 -0.04 0.25 0.00 -1.14 0.00 0.00 41.12 40.64 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 0.98 -0.01 0.11 4.39 -1.96 -2.22 114.58 115.87 3kxy h GLU 27 Ca -0.02 -0.06 -0.18 0.00 0.34 0.00 0.00 59.36 59.44 3kxy h GLU 27 Cb 0.05 -0.22 -0.01 0.00 -0.10 0.00 0.00 28.75 28.46 3kxy h GLU 27 CO 0.01 0.65 -0.81 0.93 -1.16 0.00 0.00 179.01 178.62 3kxy h GLU 28 N 1.00 0.14 0.00 2.33 4.39 -2.02 -3.47 114.58 116.96 3kxy h GLU 28 Ca 0.38 -0.15 0.00 0.00 0.34 0.00 0.00 59.36 59.93 3kxy h GLU 28 Cb 0.19 0.04 0.00 0.00 -0.10 0.00 0.00 28.75 28.88 3kxy h GLU 28 CO -0.14 0.88 0.00 0.41 -1.16 0.00 0.00 179.01 179.00 3kxy n GLY 29 N 0.75 1.47 3.79 -3.84 0.00 -0.83 -4.94 105.19 101.58 3kxy n GLY 29 Ca -0.03 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.01 2.23 -0.28 1.61 -1.94 -1.26 -1.11 119.30 118.54 3kxy s MET 30 Ca 0.00 -2.01 -0.24 0.00 -1.71 0.00 0.00 55.69 51.73 3kxy s MET 30 Cb 0.00 -1.92 0.09 0.00 2.01 0.00 0.00 34.83 35.01 3kxy s MET 30 CO 0.00 -0.32 0.84 0.00 -0.01 0.00 0.00 175.02 175.53 3kxy s ALA 31 N -2.71 -1.88 -0.10 3.03 0.00 -0.47 -1.80 121.76 117.82 3kxy s ALA 31 Ca 0.32 2.02 0.04 0.00 0.00 0.00 0.00 51.96 54.33 3kxy s ALA 31 Cb 0.02 -1.32 -0.00 0.00 0.00 0.00 0.00 23.12 21.81 3kxy s ALA 31 CO 0.18 -0.31 -0.23 0.45 0.00 0.00 0.00 175.76 175.85 3kxy s SER 32 N 0.48 3.15 0.06 0.00 0.15 -1.26 0.10 113.70 116.38 3kxy s SER 32 Ca -0.00 -0.55 0.05 0.00 0.70 0.00 0.00 55.95 56.15 3kxy s SER 32 Cb -0.05 -1.42 -0.03 0.00 -1.71 0.00 0.00 66.02 62.81 3kxy s SER 32 CO -0.04 0.16 -0.13 -0.76 1.20 0.00 0.00 173.24 173.66 3kxy s LEU 33 N 0.36 2.24 -0.18 3.45 1.43 -0.35 -5.03 118.68 120.60 3kxy s LEU 33 Ca -0.18 -0.55 0.01 0.00 -1.03 0.00 0.00 54.13 52.37 3kxy s LEU 33 Cb -0.18 -0.50 0.03 0.00 0.03 0.00 0.00 46.19 45.57 3kxy s LEU 33 CO 0.08 -0.05 -0.14 -0.22 0.23 0.00 0.00 176.35 176.25 3kxy s LEU 34 N -1.52 2.15 -0.13 1.79 2.96 -1.26 -1.45 118.68 121.21 3kxy s LEU 34 Ca -0.02 -0.74 -0.04 0.00 -0.22 0.00 0.00 54.13 53.12 3kxy s LEU 34 Cb -0.09 -1.31 -0.03 0.00 0.50 0.00 0.00 46.19 45.25 3kxy s LEU 34 CO 0.02 -0.08 -0.01 -0.36 -1.32 0.00 0.00 176.35 174.60 3kxy s PHE 35 N 1.37 3.11 0.00 5.38 0.08 0.18 -4.56 117.98 123.54 3kxy s PHE 35 Ca 0.02 -0.04 0.00 0.00 0.12 0.00 0.00 56.93 57.03 3kxy s PHE 35 Cb -0.15 -1.91 0.00 0.00 -0.57 0.00 0.00 43.02 40.39 3kxy s PHE 35 CO -0.10 0.19 0.00 -0.25 -0.10 0.00 0.00 175.22 174.96 3kxy n ASP 36 N 2.99 -5.28 -0.02 1.36 8.00 -1.26 -1.06 116.55 121.27 3kxy n ASP 36 Ca -0.18 0.00 -0.00 0.00 0.71 0.00 0.00 54.79 55.32 3kxy n ASP 36 Cb 0.53 -3.35 -0.00 0.00 -0.02 0.00 0.00 41.12 38.28 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 0.61 -1.43 0.00 -1.24 -0.58 -1.26 -4.68 120.64 112.06 3kxy n GLU 37 Ca 0.00 0.37 0.00 0.00 -0.42 0.00 0.00 57.16 57.11 3kxy n GLU 37 Cb 0.44 -4.45 0.00 0.00 -0.57 0.00 0.00 31.44 26.85 3kxy n GLU 37 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 3kxy n GLN 38 N -0.18 2.27 -4.61 3.49 3.00 -0.96 -5.06 117.38 115.33 3kxy n GLN 38 Ca -0.00 0.00 -0.34 0.00 -0.01 0.00 0.00 57.00 56.65 3kxy n GLN 38 Cb 0.36 -0.78 -0.12 0.00 0.00 0.00 0.00 30.24 29.71 3kxy n GLN 38 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 3kxy s VAL 39 N -1.50 3.63 -0.10 5.09 1.01 -0.23 -5.01 120.40 123.29 3kxy s VAL 39 Ca 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 61.98 61.49 3kxy s VAL 39 Cb 0.00 -2.51 0.02 0.00 0.00 0.00 0.00 36.38 33.90 3kxy s VAL 39 CO 0.00 0.57 -0.08 -0.83 0.00 0.00 0.00 175.10 174.76 3kxy s GLY 40 N -0.40 0.77 -0.08 4.51 0.00 -1.26 0.47 107.32 111.34 3kxy s GLY 40 Ca 0.06 -0.45 -0.00 0.00 0.00 0.00 0.00 44.72 44.32 3kxy s GLY 40 CO 0.02 0.66 -0.03 0.14 0.00 0.00 0.00 173.10 173.89 3kxy s VAL 41 N 1.45 4.00 -0.36 1.40 1.01 -0.53 -2.14 120.40 125.24 3kxy s VAL 41 Ca -0.00 -0.37 0.03 0.00 0.00 0.00 0.00 61.98 61.64 3kxy s VAL 41 Cb -0.13 -2.66 0.10 0.00 0.00 0.00 0.00 36.38 33.69 3kxy s VAL 41 CO -0.05 0.60 0.08 -0.89 0.00 0.00 0.00 175.10 174.84 3kxy s THR 42 N -0.85 2.13 0.48 3.92 2.01 0.34 -1.21 115.64 122.47 3kxy s THR 42 Ca 0.13 -2.34 -0.23 0.00 0.31 0.00 0.00 61.69 59.56 3kxy s THR 42 Cb -0.11 -2.57 -0.07 0.00 0.01 0.00 0.00 72.50 69.76 3kxy s THR 42 CO 0.02 -0.63 1.25 -0.76 -0.69 0.00 0.00 174.62 173.80 3kxy s LEU 43 N 0.85 3.98 -0.23 4.42 1.43 0.12 -2.55 118.68 126.70 3kxy s LEU 43 Ca 0.12 2.50 -0.05 0.00 -1.03 0.00 0.00 54.13 55.67 3kxy s LEU 43 Cb -0.20 -4.22 0.12 0.00 0.03 0.00 0.00 46.19 41.93 3kxy s LEU 43 CO -0.09 -1.14 0.43 -0.22 0.23 0.00 0.00 176.35 175.56 3kxy s LEU 44 N -3.13 -0.73 -0.26 1.79 0.20 -0.45 -1.37 118.68 114.73 3kxy s LEU 44 Ca 0.66 0.72 -0.12 0.00 0.69 0.00 0.00 54.13 56.08 3kxy s LEU 44 Cb -0.34 1.38 -0.05 0.00 -0.43 0.00 0.00 46.19 46.76 3kxy s LEU 44 CO 0.41 -0.26 0.22 -0.22 -0.29 0.00 0.00 176.35 176.21 3kxy s LEU 45 N 2.62 4.07 -0.40 -0.68 2.96 -0.27 -0.59 118.68 126.40 3kxy s LEU 45 Ca 0.06 0.13 -0.13 0.00 -0.22 0.00 0.00 54.13 53.97 3kxy s LEU 45 Cb -0.14 -2.19 0.03 0.00 0.50 0.00 0.00 46.19 44.40 3kxy s LEU 45 CO -0.15 -0.03 0.26 -0.76 -1.32 0.00 0.00 176.35 174.36 3kxy s LEU 46 N 1.48 4.98 0.04 -0.68 1.43 -0.79 -4.85 118.68 120.29 3kxy s LEU 46 Ca 0.09 -1.04 -0.27 0.00 -1.03 0.00 0.00 54.13 51.88 3kxy s LEU 46 Cb -0.15 -2.08 -0.15 0.00 0.03 0.00 0.00 46.19 43.84 3kxy s LEU 46 CO 0.08 -0.45 1.31 0.00 0.23 0.00 0.00 176.35 177.52 3kxy h ALA 47 N 8.53 -1.17 -0.01 4.21 0.00 -1.97 -1.20 119.26 127.66 3kxy h ALA 47 Ca -0.26 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.44 3kxy h ALA 47 Cb 1.11 0.38 -0.00 0.00 0.00 0.00 0.00 17.79 19.28 3kxy h ALA 47 CO 0.72 -1.10 0.01 0.93 0.00 0.00 0.00 179.25 179.81 3kxy h GLU 48 N -1.06 0.00 0.00 0.00 3.07 -1.98 -1.53 114.58 113.08 3kxy h GLU 48 Ca -0.10 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.76 3kxy h GLU 48 Cb 0.75 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.66 3kxy h GLU 48 CO 0.16 0.00 -0.90 0.54 -1.40 0.00 0.00 179.01 177.42 3kxy n ARG 49 N -3.53 0.01 -3.63 2.33 5.12 -1.17 -4.99 116.66 110.80 3kxy n ARG 49 Ca -0.03 -0.00 -0.22 0.00 -1.93 0.00 0.00 57.85 55.67 3kxy n ARG 49 Cb 0.09 -1.50 0.06 0.00 -1.16 0.00 0.00 32.46 29.95 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 -1.52 -6.21 -4.21 5.56 1.02 -0.48 -4.89 120.64 109.92 3kxy n GLU 50 Ca 0.04 0.73 -0.18 0.00 -0.02 0.00 0.00 57.16 57.73 3kxy n GLU 50 Cb 0.34 -5.60 -0.11 0.00 -0.02 0.00 0.00 31.44 26.04 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 -5.98 0.92 -0.26 3.49 0.52 -1.08 -1.13 118.95 115.42 3kxy s ARG 51 Ca 0.25 -1.10 0.02 0.00 -0.52 0.00 0.00 55.73 54.37 3kxy s ARG 51 Cb -0.12 -0.85 0.07 0.00 0.52 0.00 0.00 34.95 34.57 3kxy s ARG 51 CO 0.77 0.17 -0.05 -1.17 0.02 0.00 0.00 175.30 175.04 3kxy s LEU 52 N -2.12 3.25 0.07 2.53 2.96 -0.45 -1.89 118.68 123.03 3kxy s LEU 52 Ca 0.04 -1.44 -0.16 0.00 -0.22 0.00 0.00 54.13 52.34 3kxy s LEU 52 Cb -0.07 -1.38 -0.06 0.00 0.50 0.00 0.00 46.19 45.17 3kxy s LEU 52 CO 0.02 -0.25 0.51 -0.76 -1.32 0.00 0.00 176.35 174.55 3kxy s LEU 53 N 1.21 4.46 -0.24 -0.68 2.01 0.24 -1.77 118.68 123.91 3kxy s LEU 53 Ca -0.04 1.10 0.01 0.00 0.01 0.00 0.00 54.13 55.21 3kxy s LEU 53 Cb -0.19 -2.90 0.06 0.00 0.01 0.00 0.00 46.19 43.17 3kxy s LEU 53 CO -0.07 0.24 -0.06 -0.76 1.01 0.00 0.00 176.35 176.71 3kxy s LEU 54 N -1.36 2.64 -0.29 1.79 1.02 -0.14 -1.34 118.68 121.00 3kxy s LEU 54 Ca 0.30 -1.19 -0.09 0.00 0.02 0.00 0.00 54.13 53.17 3kxy s LEU 54 Cb -0.17 -1.21 -0.02 0.00 0.02 0.00 0.00 46.19 44.81 3kxy s LEU 54 CO 0.17 -0.23 0.13 -1.61 0.02 0.00 0.00 176.35 174.84 3kxy s GLU 55 N 1.37 3.47 -0.29 1.70 2.02 -1.06 -2.72 118.70 123.20 3kxy s GLU 55 Ca -0.06 -0.62 -0.04 0.00 0.02 0.00 0.00 54.97 54.27 3kxy s GLU 55 Cb -0.19 -3.51 0.03 0.00 0.10 0.00 0.00 34.13 30.56 3kxy s GLU 55 CO -0.06 -0.34 0.02 0.00 0.02 0.00 0.00 175.26 174.90 3kxy s ALA 56 N 1.63 2.89 0.24 5.21 0.00 -0.73 -0.51 121.76 130.48 3kxy s ALA 56 Ca 0.05 -1.56 -0.30 0.00 0.00 0.00 0.00 51.96 50.15 3kxy s ALA 56 Cb -0.16 -1.97 -0.11 0.00 0.00 0.00 0.00 23.12 20.88 3kxy s ALA 56 CO 0.06 -1.02 1.53 -0.51 0.00 0.00 0.00 175.76 175.82 3kxy s ASP 57 N 1.37 6.54 0.00 0.00 1.01 -0.91 -1.29 116.67 123.39 3kxy s ASP 57 Ca -0.01 2.75 0.00 0.00 0.71 0.00 0.00 52.55 56.01 3kxy s ASP 57 Cb -0.18 -2.62 0.00 0.00 1.01 0.00 0.00 42.92 41.13 3kxy s ASP 57 CO -0.01 -0.81 0.00 0.52 0.21 0.00 0.00 175.17 175.08 3kxy n VAL 58 N 2.75 0.00 -3.82 -1.27 0.31 -0.47 -4.46 118.33 111.38 3kxy n VAL 58 Ca 0.09 0.00 -0.12 0.00 -0.01 0.00 0.00 64.34 64.30 3kxy n VAL 58 Cb 0.39 -0.83 -0.12 0.00 -0.91 0.00 0.00 33.84 32.37 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 0.00 0.02 0.87 2.52 1.01 -1.24 -4.85 120.40 118.74 3kxy s VAL 59 Ca 0.00 -0.15 -0.10 0.00 0.00 0.00 0.00 61.98 61.73 3kxy s VAL 59 Cb 0.00 -0.32 0.12 0.00 0.00 0.00 0.00 36.38 36.18 3kxy s VAL 59 CO 0.00 -0.08 1.12 -0.83 0.00 0.00 0.00 175.10 175.31 3kxy s GLY 60 N -0.23 1.68 0.00 4.51 0.00 -1.26 -2.15 107.32 109.87 3kxy s GLY 60 Ca -0.03 0.41 0.28 0.00 0.00 0.00 0.00 44.72 45.38 3kxy s GLY 60 CO 0.01 0.82 1.75 0.29 0.00 0.00 0.00 173.10 175.96 3kxy n ILE 61 N -3.97 0.00 0.41 0.90 -0.00 -1.23 -3.84 119.36 111.63 3kxy n ILE 61 Ca 0.10 -0.05 0.13 0.00 -0.00 0.00 0.00 62.75 62.93 3kxy n ILE 61 Cb 0.53 -0.02 0.50 0.00 -0.00 0.00 0.00 39.64 40.64 3kxy n ILE 61 CO 0.00 0.00 0.00 -2.24 -0.00 0.00 0.00 176.55 174.31 3kxy h ASP 62 N 0.47 0.00 -0.01 7.28 3.04 -1.92 -2.89 116.42 122.40 3kxy h ASP 62 Ca 0.00 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.79 3kxy h ASP 62 Cb 0.43 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 38.72 3kxy h ASP 62 CO 0.00 0.00 -0.32 1.33 -2.04 0.00 0.00 179.24 178.21 3kxy n VAL 63 N -2.41 0.00 -2.70 4.15 0.24 -1.25 -5.00 118.33 111.36 3kxy n VAL 63 Ca 0.02 -0.34 -0.23 0.00 -2.04 0.00 0.00 64.34 61.76 3kxy n VAL 63 Cb 0.29 1.15 0.03 0.00 -1.47 0.00 0.00 33.84 33.83 3kxy n VAL 63 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 3kxy s LEU 64 N -1.94 3.37 0.00 1.34 2.01 -1.09 -4.89 118.68 117.47 3kxy s LEU 64 Ca 0.11 0.23 -0.02 0.00 0.01 0.00 0.00 54.13 54.45 3kxy s LEU 64 Cb 0.11 -3.08 0.03 0.00 0.01 0.00 0.00 46.19 43.26 3kxy s LEU 64 CO 0.36 -1.01 0.17 0.61 1.01 0.00 0.00 176.35 177.49 3kxy n GLY 65 N -2.32 -1.10 0.77 -3.19 0.00 -1.26 -4.98 105.19 93.10 3kxy n GLY 65 Ca 0.05 -1.69 0.13 0.00 0.00 0.00 0.00 46.02 44.51 3kxy n GLY 65 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3kxy n GLU 66 N -1.35 2.07 -1.06 1.61 4.07 -1.26 -4.02 120.64 120.69 3kxy n GLU 66 Ca 0.02 -1.55 -0.06 0.00 -0.06 0.00 0.00 57.16 55.51 3kxy n GLU 66 Cb 0.07 -1.47 0.15 0.00 -0.06 0.00 0.00 31.44 30.14 3kxy n GLU 66 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 3kxy n GLY 67 N 1.28 5.48 0.09 8.31 0.00 -1.26 -4.67 105.19 114.42 3kxy n GLY 67 Ca 0.16 -1.71 -0.02 0.00 0.00 0.00 0.00 46.02 44.45 3kxy n GLY 67 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 3kxy n ILE 68 N -1.00 1.20 0.13 -0.61 0.00 -1.26 -4.09 119.36 113.73 3kxy n ILE 68 Ca 0.30 -0.72 0.01 0.00 0.00 0.00 0.00 62.75 62.34 3kxy n ILE 68 Cb 0.84 -0.68 0.35 0.00 0.00 0.00 0.00 39.64 40.14 3kxy n ILE 68 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 176.55 176.29 3kxy h PHE 69 N 0.00 0.21 -0.38 9.51 0.04 -1.88 -1.97 116.94 122.47 3kxy h PHE 69 Ca -0.24 -0.03 -0.02 0.00 2.80 0.00 0.00 57.97 60.48 3kxy h PHE 69 Cb 1.72 -0.06 -0.02 0.00 2.20 0.00 0.00 35.95 39.80 3kxy h PHE 69 CO 0.00 0.42 0.15 -0.09 -0.60 0.00 0.00 178.31 178.19 3kxy h ARG 70 N 0.18 0.58 -0.15 1.51 2.43 -1.92 -3.02 114.38 113.99 3kxy h ARG 70 Ca 0.03 -0.11 -0.00 0.00 -0.81 0.00 0.00 59.98 59.09 3kxy h ARG 70 Cb 0.52 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.97 3kxy h ARG 70 CO 0.04 0.56 0.08 1.96 -1.51 0.00 0.00 179.97 181.09 3kxy h GLN 71 N 0.47 0.21 -0.38 0.20 4.20 -1.55 -2.50 115.11 115.77 3kxy h GLN 71 Ca 0.13 -0.03 0.08 0.00 0.06 0.00 0.00 58.65 58.88 3kxy h GLN 71 Cb 0.20 -0.04 -0.07 0.00 0.30 0.00 0.00 27.48 27.87 3kxy h GLN 71 CO -0.01 0.25 -0.10 -0.07 -0.67 0.00 0.00 178.83 178.22 3kxy h LEU 72 N 0.13 -0.38 -0.94 1.46 3.38 -1.39 0.25 115.31 117.81 3kxy h LEU 72 Ca 0.05 0.12 0.10 0.00 0.09 0.00 0.00 57.88 58.24 3kxy h LEU 72 Cb 0.10 0.25 -0.08 0.00 0.09 0.00 0.00 40.66 41.02 3kxy h LEU 72 CO -0.01 -0.14 0.58 0.00 0.09 0.00 0.00 178.44 178.96 3kxy h ALA 73 N 1.35 1.37 -0.49 1.53 0.00 -1.41 -1.41 119.26 120.21 3kxy h ALA 73 Ca 0.18 0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.98 3kxy h ALA 73 Cb 0.29 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 3kxy h ALA 73 CO -0.40 0.21 -0.21 1.03 0.00 0.00 0.00 179.25 179.89 3kxy h SER 74 N 0.95 1.03 -0.96 0.00 0.87 -0.57 -2.97 113.55 111.90 3kxy h SER 74 Ca 0.45 -0.39 0.00 0.00 -1.23 0.00 0.00 61.79 60.63 3kxy h SER 74 Cb 0.40 -0.28 -0.05 0.00 -0.44 0.00 0.00 62.40 62.03 3kxy h SER 74 CO -0.25 1.19 0.61 -0.26 -0.53 0.00 0.00 176.83 177.59 3kxy h PHE 75 N 0.87 1.23 0.00 2.24 0.04 0.25 -2.26 116.94 119.32 3kxy h PHE 75 Ca 0.11 0.01 0.00 0.00 2.80 0.00 0.00 57.97 60.90 3kxy h PHE 75 Cb 0.79 -0.41 0.00 0.00 2.20 0.00 0.00 35.95 38.53 3kxy h PHE 75 CO 0.05 0.80 0.00 -0.91 -0.60 0.00 0.00 178.31 177.65 3kxy h ASN 76 N 1.31 0.00 -0.28 2.17 2.35 -1.12 0.19 115.58 120.19 3kxy h ASN 76 Ca 0.35 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.97 3kxy h ASN 76 Cb -0.11 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.26 3kxy h ASN 76 CO -0.07 0.00 -0.30 -0.09 -1.65 0.00 0.00 177.43 175.32 3kxy h ARG 77 N 0.00 0.71 0.06 0.81 2.43 -1.44 -2.98 114.38 113.97 3kxy h ARG 77 Ca 0.00 -0.38 -0.33 0.00 -0.81 0.00 0.00 59.98 58.46 3kxy h ARG 77 Cb 0.06 0.02 -0.04 0.00 -0.42 0.00 0.00 29.97 29.60 3kxy h ARG 77 CO 0.00 1.00 -1.87 0.72 -1.51 0.00 0.00 179.97 178.30 3kxy n HIS 78 N -4.25 1.08 1.13 2.20 8.25 -0.74 -3.67 115.22 119.21 3kxy n HIS 78 Ca -0.04 0.30 0.08 0.00 -0.26 0.00 0.00 57.72 57.81 3kxy n HIS 78 Cb 0.48 -1.17 0.50 0.00 1.12 0.00 0.00 29.99 30.92 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 -3.24 0.00 0.37 4.41 8.01 -0.02 -2.36 117.44 124.61 3kxy n TRP 79 Ca -0.25 0.00 0.11 0.00 -1.31 0.00 0.00 57.50 56.05 3kxy n TRP 79 Cb 1.05 0.00 0.47 0.00 -2.01 0.00 0.00 31.31 30.83 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 -0.97 0.70 0.06 -5.99 -0.00 -1.12 -2.09 115.22 105.81 3kxy n HIS 80 Ca 0.13 0.29 -0.22 0.00 0.46 0.00 0.00 57.72 58.38 3kxy n HIS 80 Cb 0.06 -0.96 -0.15 0.00 -0.12 0.00 0.00 29.99 28.82 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 0.36 0.00 1.57 3.08 -1.73 -3.30 114.38 114.35 3kxy h ARG 81 Ca 0.00 -0.61 0.00 0.00 0.07 0.00 0.00 59.98 59.44 3kxy h ARG 81 Cb 0.30 0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.58 3kxy h ARG 81 CO 0.00 1.27 0.00 1.19 -1.07 0.00 0.00 179.97 181.36 3kxy n PHE 82 N -3.55 0.00 -3.67 3.04 3.72 -1.08 -4.87 117.46 111.05 3kxy n PHE 82 Ca -0.25 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 56.91 3kxy n PHE 82 Cb 1.07 0.00 0.03 0.00 -0.94 0.00 0.00 39.48 39.64 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 -0.57 -2.95 -3.89 4.37 -0.08 -1.17 -5.01 116.55 107.26 3kxy n ASP 83 Ca 0.03 -0.89 -0.09 0.00 -1.51 0.00 0.00 54.79 52.33 3kxy n ASP 83 Cb 0.01 -3.89 -0.07 0.00 2.34 0.00 0.00 41.12 39.52 3kxy n ASP 83 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 3kxy s LEU 84 N -6.49 1.14 -0.08 -2.67 1.43 -0.89 -4.82 118.68 106.31 3kxy s LEU 84 Ca 0.20 -0.73 -0.30 0.00 -1.03 0.00 0.00 54.13 52.27 3kxy s LEU 84 Cb -0.06 1.16 0.11 0.00 0.03 0.00 0.00 46.19 47.43 3kxy s LEU 84 CO 0.83 -0.81 0.88 -1.38 0.23 0.00 0.00 176.35 176.09 3kxy s HIS 85 N -3.91 -0.44 0.06 0.29 -3.43 -1.25 -3.96 115.29 102.66 3kxy s HIS 85 Ca 0.11 0.62 -0.21 0.00 -0.80 0.00 0.00 55.06 54.78 3kxy s HIS 85 Cb 0.04 0.47 -0.06 0.00 -1.43 0.00 0.00 32.58 31.59 3kxy s HIS 85 CO -0.06 -0.48 0.63 -0.06 -2.00 0.00 0.00 174.74 172.77 3kxy s PHE 86 N -1.76 3.77 0.00 0.38 0.08 -1.26 -1.92 117.98 117.27 3kxy s PHE 86 Ca -0.02 1.32 0.00 0.00 0.12 0.00 0.00 56.93 58.35 3kxy s PHE 86 Cb -0.01 -2.60 0.00 0.00 -0.57 0.00 0.00 43.02 39.84 3kxy s PHE 86 CO 0.00 0.47 0.00 0.41 -0.10 0.00 0.00 175.22 176.00 3kxy n GLY 87 N 2.01 4.89 3.55 4.36 0.00 0.11 -4.95 105.19 115.16 3kxy n GLY 87 Ca -0.08 -1.67 -0.13 0.00 0.00 0.00 0.00 46.02 44.13 3kxy n GLY 87 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kxy s PHE 88 N -1.19 -0.72 -0.37 1.61 5.36 -1.26 -1.95 117.98 119.45 3kxy s PHE 88 Ca 0.00 1.74 -0.13 0.00 -0.96 0.00 0.00 56.93 57.58 3kxy s PHE 88 Cb 0.00 0.26 0.01 0.00 -0.34 0.00 0.00 43.02 42.95 3kxy s PHE 88 CO 0.00 -0.35 0.25 0.34 -1.46 0.00 0.00 175.22 174.00 3kxy s ASP 89 N 0.42 5.93 0.14 6.13 -1.08 -1.25 -4.99 116.67 121.97 3kxy s ASP 89 Ca -0.01 -0.78 -0.19 0.00 -0.52 0.00 0.00 52.55 51.06 3kxy s ASP 89 Cb -0.05 -2.10 -0.00 0.00 -1.46 0.00 0.00 42.92 39.31 3kxy s ASP 89 CO -0.00 -0.36 1.74 -0.33 0.52 0.00 0.00 175.17 176.73 3kxy h GLU 90 N 8.52 0.15 0.52 4.34 4.39 -1.99 0.13 114.58 130.63 3kxy h GLU 90 Ca -0.28 -0.01 -0.03 0.00 0.34 0.00 0.00 59.36 59.38 3kxy h GLU 90 Cb 1.13 -0.03 0.01 0.00 -0.10 0.00 0.00 28.75 29.75 3kxy h GLU 90 CO 0.68 0.10 -0.25 1.25 -1.16 0.00 0.00 179.01 179.63 3kxy h LEU 91 N 0.15 -0.59 0.97 1.33 5.85 -2.01 -3.28 115.31 117.73 3kxy h LEU 91 Ca 0.11 -0.01 -0.05 0.00 0.84 0.00 0.00 57.88 58.78 3kxy h LEU 91 Cb 0.11 0.15 0.01 0.00 0.37 0.00 0.00 40.66 41.30 3kxy h LEU 91 CO -0.15 -0.38 -0.46 0.74 -0.34 0.00 0.00 178.44 177.85 3kxy h THR 92 N -0.75 0.00 -0.14 1.05 2.02 -1.98 -3.48 112.91 109.63 3kxy h THR 92 Ca -0.07 -0.03 0.00 0.00 0.77 0.00 0.00 66.41 67.08 3kxy h THR 92 Cb 0.56 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 66.97 3kxy h THR 92 CO 0.12 0.00 0.00 0.61 0.37 0.00 0.00 175.52 176.62 3kxy n GLY 93 N -1.57 0.92 3.01 2.16 0.00 0.44 -5.09 105.19 105.07 3kxy n GLY 93 Ca -0.16 -0.08 -0.13 0.00 0.00 0.00 0.00 46.02 45.65 3kxy n GLY 93 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kxy s LYS 94 N -0.44 0.16 0.42 1.61 2.20 -1.25 -3.48 119.74 118.96 3kxy s LYS 94 Ca 0.00 0.64 -0.27 0.00 -0.36 0.00 0.00 55.97 55.99 3kxy s LYS 94 Cb 0.00 -0.09 -0.10 0.00 -1.51 0.00 0.00 37.83 36.14 3kxy s LYS 94 CO 0.00 -0.23 1.45 0.28 -0.36 0.00 0.00 175.35 176.49 3kxy n VAL 95 N 4.87 2.44 -4.20 4.02 0.31 -0.91 -3.81 118.33 121.04 3kxy n VAL 95 Ca -0.14 -0.50 -0.14 0.00 -0.01 0.00 0.00 64.34 63.55 3kxy n VAL 95 Cb 0.51 -1.89 -0.11 0.00 -0.91 0.00 0.00 33.84 31.44 3kxy n VAL 95 CO 0.00 0.00 0.00 -1.10 -1.32 0.00 0.00 176.83 174.41 3kxy s GLN 96 N -2.29 0.91 -0.17 5.55 -0.21 -0.82 -1.37 119.66 121.26 3kxy s GLN 96 Ca 0.58 -1.25 -0.06 0.00 0.02 0.00 0.00 55.36 54.64 3kxy s GLN 96 Cb -0.46 -0.55 -0.04 0.00 1.00 0.00 0.00 33.01 32.96 3kxy s GLN 96 CO 0.60 0.08 0.04 -0.51 -2.12 0.00 0.00 175.29 173.38 3kxy s LEU 97 N -2.68 3.71 0.17 2.90 1.43 -0.42 -0.71 118.68 123.07 3kxy s LEU 97 Ca 0.09 0.06 0.07 0.00 -1.03 0.00 0.00 54.13 53.32 3kxy s LEU 97 Cb -0.01 -1.92 -0.04 0.00 0.03 0.00 0.00 46.19 44.25 3kxy s LEU 97 CO -0.00 0.20 -0.02 -0.31 0.23 0.00 0.00 176.35 176.44 3kxy s TYR 98 N 0.23 2.81 -0.07 0.29 2.02 -0.81 -1.78 117.35 120.04 3kxy s TYR 98 Ca 0.03 -0.15 -0.31 0.00 -0.37 0.00 0.00 57.07 56.27 3kxy s TYR 98 Cb -0.13 -1.37 0.08 0.00 -0.40 0.00 0.00 41.96 40.15 3kxy s TYR 98 CO 0.01 0.51 0.74 0.00 -1.57 0.00 0.00 175.55 175.24 3kxy s ALA 99 N -1.69 -1.80 0.05 3.71 0.00 -1.10 -3.77 121.76 117.16 3kxy s ALA 99 Ca 0.27 1.38 0.01 0.00 0.00 0.00 0.00 51.96 53.62 3kxy s ALA 99 Cb -0.09 -0.15 -0.03 0.00 0.00 0.00 0.00 23.12 22.85 3kxy s ALA 99 CO 0.18 -0.36 -0.06 1.14 0.00 0.00 0.00 175.76 176.66 3kxy s GLN 100 N -1.15 0.56 -0.11 0.00 -2.07 -1.26 -0.97 119.66 114.65 3kxy s GLN 100 Ca -0.09 -0.90 -0.01 0.00 -1.82 0.00 0.00 55.36 52.53 3kxy s GLN 100 Cb -0.00 -0.12 0.03 0.00 -1.09 0.00 0.00 33.01 31.83 3kxy s GLN 100 CO 0.08 -0.01 -0.03 0.42 -1.32 0.00 0.00 175.29 174.44 3kxy s ILE 101 N -2.18 0.71 0.64 3.63 1.01 -0.73 -4.96 121.20 119.32 3kxy s ILE 101 Ca -0.05 -0.20 -0.14 0.00 0.00 0.00 0.00 60.65 60.26 3kxy s ILE 101 Cb -0.05 -0.86 -0.01 0.00 0.01 0.00 0.00 42.46 41.55 3kxy s ILE 101 CO -0.02 0.22 1.08 -0.76 0.00 0.00 0.00 174.94 175.46 3kxy s LEU 102 N 1.83 3.38 0.53 2.97 1.43 -1.26 -1.34 118.68 126.22 3kxy s LEU 102 Ca 0.04 1.86 0.36 0.00 -1.03 0.00 0.00 54.13 55.35 3kxy s LEU 102 Cb -0.13 -4.53 1.86 0.00 0.03 0.00 0.00 46.19 43.42 3kxy s LEU 102 CO -0.07 -1.43 2.09 0.00 0.23 0.00 0.00 176.35 177.17 3kxy h ALA 103 N 0.04 1.00 -0.14 4.21 0.00 -1.47 -0.53 119.26 122.36 3kxy h ALA 103 Ca -0.46 0.00 -0.14 0.00 0.00 0.00 0.00 54.91 54.31 3kxy h ALA 103 Cb 1.23 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.02 3kxy h ALA 103 CO 0.56 0.00 -0.47 0.00 0.00 0.00 0.00 179.25 179.34 3kxy h ALA 104 N 2.02 0.25 -0.62 0.00 0.00 -1.91 -3.25 119.26 115.75 3kxy h ALA 104 Ca 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 54.91 54.42 3kxy h ALA 104 Cb 0.09 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.85 3kxy h ALA 104 CO 0.00 0.40 0.00 1.04 0.00 0.00 0.00 179.25 180.69 3kxy n GLN 105 N -4.23 3.09 -2.26 0.00 3.00 -0.87 -4.86 117.38 111.25 3kxy n GLN 105 Ca -0.07 -2.64 -0.33 0.00 -0.01 0.00 0.00 57.00 53.95 3kxy n GLN 105 Cb 0.58 -1.63 -0.04 0.00 0.00 0.00 0.00 30.24 29.15 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 -1.35 3.34 0.31 1.08 2.96 -0.26 -4.70 118.68 120.06 3kxy s LEU 106 Ca 0.45 -1.81 0.10 0.00 -0.22 0.00 0.00 54.13 52.65 3kxy s LEU 106 Cb 0.26 -2.58 -0.05 0.00 0.50 0.00 0.00 46.19 44.31 3kxy s LEU 106 CO 0.26 -2.36 -0.08 0.42 -1.32 0.00 0.00 176.35 173.28 3kxy s THR 107 N 8.45 2.59 0.19 3.68 -4.23 -1.26 -5.01 115.64 120.04 3kxy s THR 107 Ca 0.63 -2.15 -0.12 0.00 -1.18 0.00 0.00 61.69 58.87 3kxy s THR 107 Cb 0.00 -2.62 0.12 0.00 1.34 0.00 0.00 72.50 71.34 3kxy s THR 107 CO 0.09 -0.28 1.86 0.25 -0.54 0.00 0.00 174.62 175.99 3kxy h LEU 108 N 2.01 0.77 0.02 4.79 5.85 -1.96 0.96 115.31 127.75 3kxy h LEU 108 Ca -0.42 -0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.27 3kxy h LEU 108 Cb 1.25 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 42.09 3kxy h LEU 108 CO 0.65 0.57 -0.03 -0.33 -0.34 0.00 0.00 178.44 178.96 3kxy h GLU 109 N 0.90 -0.06 -0.12 1.25 3.07 -1.96 -1.77 114.58 115.89 3kxy h GLU 109 Ca 0.24 0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 59.08 3kxy h GLU 109 Cb -0.08 0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 27.83 3kxy h GLU 109 CO -0.05 -0.04 -0.05 0.00 -1.40 0.00 0.00 179.01 177.48 3kxy h PHE 111 N 0.17 0.26 -0.18 0.00 3.57 -0.35 -2.22 116.94 118.20 3kxy h PHE 111 Ca 0.04 -0.06 -0.17 0.00 3.53 0.00 0.00 57.97 61.31 3kxy h PHE 111 Cb 0.20 -0.06 -0.00 0.00 2.79 0.00 0.00 35.95 38.87 3kxy h PHE 111 CO 0.00 0.54 -0.58 0.93 -2.23 0.00 0.00 178.31 176.97 3kxy h GLU 112 N -0.10 0.59 -0.10 1.11 5.08 -1.08 -1.95 114.58 118.13 3kxy h GLU 112 Ca 0.03 -0.39 -0.00 0.00 -1.00 0.00 0.00 59.36 57.99 3kxy h GLU 112 Cb 0.46 0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.76 3kxy h GLU 112 CO 0.01 1.01 0.05 0.00 -1.00 0.00 0.00 179.01 179.08 3kxy h ALA 113 N 0.91 0.13 -0.56 3.43 0.00 -1.17 0.19 119.26 122.18 3kxy h ALA 113 Ca 0.00 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 54.78 3kxy h ALA 113 Cb 1.15 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.87 3kxy h ALA 113 CO 0.11 -0.32 0.07 1.79 0.00 0.00 0.00 179.25 180.90 3kxy h THR 114 N 0.05 1.26 -0.52 0.00 1.35 -1.42 -1.62 112.91 112.01 3kxy h THR 114 Ca 0.03 -1.01 -0.11 0.00 -0.55 0.00 0.00 66.41 64.78 3kxy h THR 114 Cb 0.10 0.81 -0.02 0.00 -1.73 0.00 0.00 68.15 67.31 3kxy h THR 114 CO -0.00 0.37 -0.11 0.25 -0.25 0.00 0.00 175.52 175.78 3kxy h LEU 115 N 0.84 0.96 -0.33 3.87 5.85 -1.22 0.15 115.31 125.43 3kxy h LEU 115 Ca 0.17 -0.31 0.00 0.00 0.84 0.00 0.00 57.88 58.58 3kxy h LEU 115 Cb 0.44 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.20 3kxy h LEU 115 CO 0.01 1.07 0.21 0.00 -0.34 0.00 0.00 178.44 179.39 3kxy h ALA 116 N 1.01 0.42 -0.73 1.25 0.00 -0.50 -0.74 119.26 119.97 3kxy h ALA 116 Ca 0.14 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.96 3kxy h ALA 116 Cb 0.65 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.27 3kxy h ALA 116 CO 0.05 -0.09 0.26 -0.97 0.00 0.00 0.00 179.25 178.49 3kxy h ASN 117 N 0.44 1.03 -0.61 0.00 -1.24 -1.04 -2.58 115.58 111.57 3kxy h ASN 117 Ca 0.12 -0.17 -0.05 0.00 0.71 0.00 0.00 56.30 56.91 3kxy h ASN 117 Cb -0.02 -0.27 -0.03 0.00 0.73 0.00 0.00 38.32 38.74 3kxy h ASN 117 CO -0.02 0.93 0.19 0.25 -1.29 0.00 0.00 177.43 177.48 3kxy h LEU 118 N 1.07 0.89 -0.44 0.34 5.85 -0.30 -2.55 115.31 120.18 3kxy h LEU 118 Ca 0.24 -0.21 -0.11 0.00 0.84 0.00 0.00 57.88 58.64 3kxy h LEU 118 Cb 0.25 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.03 3kxy h LEU 118 CO -0.02 0.87 -0.16 -0.07 -0.34 0.00 0.00 178.44 178.72 3kxy h LEU 119 N 0.87 0.91 -0.38 2.25 3.38 -1.03 -0.70 115.31 120.61 3kxy h LEU 119 Ca 0.20 -0.38 0.02 0.00 0.09 0.00 0.00 57.88 57.80 3kxy h LEU 119 Cb 0.30 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.77 3kxy h LEU 119 CO -0.01 1.09 0.22 0.44 0.09 0.00 0.00 178.44 180.27 3kxy h ASP 120 N 0.72 0.36 0.05 -0.43 3.32 -1.38 -0.97 116.42 118.10 3kxy h ASP 120 Ca 0.11 0.00 -0.13 0.00 0.02 0.00 0.00 57.03 57.02 3kxy h ASP 120 Cb 0.72 -0.07 -0.01 0.00 0.22 0.00 0.00 39.33 40.19 3kxy h ASP 120 CO 0.05 0.26 -0.45 0.45 -1.72 0.00 0.00 179.24 177.83 3kxy h HIS 121 N 0.45 0.57 0.04 4.55 3.86 -1.38 -1.28 115.15 121.96 3kxy h HIS 121 Ca 0.15 -0.18 -0.00 0.00 -1.16 0.00 0.00 60.37 59.18 3kxy h HIS 121 Cb 0.00 -0.12 0.00 0.00 1.06 0.00 0.00 27.41 28.35 3kxy h HIS 121 CO -0.07 0.84 -0.02 0.00 0.86 0.00 0.00 177.93 179.54 3kxy h ALA 122 N 1.13 -0.05 -0.26 2.45 0.00 -0.82 -2.01 119.26 119.70 3kxy h ALA 122 Ca 0.03 -0.09 0.01 0.00 0.00 0.00 0.00 54.91 54.85 3kxy h ALA 122 Cb 0.94 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 3kxy h ALA 122 CO 0.08 -0.44 0.16 0.93 0.00 0.00 0.00 179.25 179.98 3kxy h GLU 123 N -0.22 0.32 -0.93 0.00 5.08 -1.18 -2.44 114.58 115.22 3kxy h GLU 123 Ca -0.01 -0.02 0.16 0.00 -1.00 0.00 0.00 59.36 58.50 3kxy h GLU 123 Cb 0.20 -0.07 -0.10 0.00 0.50 0.00 0.00 28.75 29.28 3kxy h GLU 123 CO 0.01 0.21 0.52 0.35 -1.00 0.00 0.00 179.01 179.10 3kxy h PHE 124 N 0.33 0.92 0.08 4.33 3.57 -1.12 -2.65 116.94 122.40 3kxy h PHE 124 Ca 0.10 0.03 -0.26 0.00 3.53 0.00 0.00 57.97 61.37 3kxy h PHE 124 Cb -0.02 -0.27 -0.01 0.00 2.79 0.00 0.00 35.95 38.44 3kxy h PHE 124 CO -0.07 0.22 -1.23 -1.49 -2.23 0.00 0.00 178.31 173.51 3kxy h TRP 125 N 0.70 0.31 -0.58 0.41 4.06 -1.19 -3.27 115.95 116.40 3kxy h TRP 125 Ca 0.52 -0.23 0.10 0.00 2.06 0.00 0.00 58.89 61.34 3kxy h TRP 125 Cb 0.75 -0.01 -0.08 0.00 -1.00 0.00 0.00 29.16 28.82 3kxy h TRP 125 CO -0.05 1.20 0.16 1.96 -3.56 0.00 0.00 178.44 178.15 3kxy h GLN 126 N 0.05 0.30 -0.29 0.49 4.20 -1.07 0.38 115.11 119.17 3kxy h GLN 126 Ca -0.12 -0.02 -0.09 0.00 0.06 0.00 0.00 58.65 58.48 3kxy h GLN 126 Cb 1.92 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 29.62 3kxy h GLN 126 CO 0.17 0.20 -0.20 -0.09 -0.67 0.00 0.00 178.83 178.24 3kxy h ARG 127 N 0.31 0.53 0.00 1.46 2.43 -1.65 -3.30 114.38 114.16 3kxy h ARG 127 Ca 0.30 -0.18 -0.26 0.00 -0.81 0.00 0.00 59.98 59.02 3kxy h ARG 127 Cb 0.40 -0.04 -0.04 0.00 -0.42 0.00 0.00 29.97 29.87 3kxy h ARG 127 CO -0.35 0.70 -1.61 -0.07 -1.51 0.00 0.00 179.97 177.14 3kxy h LEU 128 N 0.48 0.00 -0.16 3.80 3.38 -1.30 -3.39 115.31 118.12 3kxy h LEU 128 Ca 0.08 0.00 0.05 0.00 0.09 0.00 0.00 57.88 58.10 3kxy h LEU 128 Cb 0.61 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.31 3kxy h LEU 128 CO 0.04 0.89 -0.20 -0.07 0.09 0.00 0.00 178.44 179.19 3kxy h LEU 129 N 0.00 -0.63 -8.75 1.67 4.07 -0.38 -3.35 115.31 107.94 3kxy h LEU 129 Ca -0.25 0.11 -0.56 0.00 0.08 0.00 0.00 57.88 57.26 3kxy h LEU 129 Cb 1.90 0.29 -0.06 0.00 1.08 0.00 0.00 40.66 43.87 3kxy h LEU 129 CO 0.07 -0.25 1.04 -2.84 -1.08 0.00 0.00 178.44 175.38 3kxy s PRO 130 N -6.11 3.58 0.00 1.13 0.02 -1.26 -4.99 135.00 127.38 3kxy s PRO 130 Ca -0.15 0.79 0.00 0.00 0.02 0.00 0.00 61.00 61.67 3kxy s PRO 130 Cb 0.11 -4.01 0.00 0.00 0.02 0.00 0.00 34.50 30.62 3kxy s PRO 130 CO 0.68 -1.56 0.00 0.00 -0.33 0.00 0.00 177.00 175.79