#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 0.42 -1.98 -2.67 5.85 -2.00 -1.14 115.31 113.80 3kxy h LEU 3 Ca 0.00 -0.08 0.01 0.00 0.84 0.00 0.00 57.88 58.64 3kxy h LEU 3 Cb 0.00 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 40.92 3kxy h LEU 3 CO 0.00 0.52 0.03 0.74 -0.34 0.00 0.00 178.44 179.40 3kxy h THR 4 N 0.43 1.00 -0.14 1.05 2.02 -2.01 -0.37 112.91 114.89 3kxy h THR 4 Ca 0.09 -0.01 -0.18 0.00 0.77 0.00 0.00 66.41 67.08 3kxy h THR 4 Cb 0.35 0.96 -0.00 0.00 -1.74 0.00 0.00 68.15 67.72 3kxy h THR 4 CO 0.01 0.01 -0.67 -1.28 0.37 0.00 0.00 175.52 173.96 3kxy h SER 5 N 0.03 0.64 -0.13 4.18 0.87 -1.64 -1.14 113.55 116.36 3kxy h SER 5 Ca 0.02 -0.39 -0.15 0.00 -1.23 0.00 0.00 61.79 60.03 3kxy h SER 5 Cb 0.04 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 61.80 3kxy h SER 5 CO -0.00 1.14 -0.46 0.50 -0.53 0.00 0.00 176.83 177.48 3kxy h LYS 6 N 0.40 0.68 -0.24 2.24 3.64 -0.99 -1.58 116.57 120.72 3kxy h LYS 6 Ca -0.02 -0.38 -0.10 0.00 -1.27 0.00 0.00 60.65 58.87 3kxy h LYS 6 Cb 1.25 0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 33.09 3kxy h LYS 6 CO 0.13 1.00 -0.26 0.28 -2.27 0.00 0.00 179.45 178.33 3kxy h VAL 7 N 0.55 1.32 -0.27 2.00 2.07 -1.08 -2.13 116.25 118.71 3kxy h VAL 7 Ca 0.03 -1.43 -0.06 0.00 0.82 0.00 0.00 66.70 66.07 3kxy h VAL 7 Cb 1.01 1.69 -0.02 0.00 -1.52 0.00 0.00 31.29 32.45 3kxy h VAL 7 CO 0.09 0.45 -0.08 0.78 0.02 0.00 0.00 177.57 178.83 3kxy h ASN 8 N 0.30 0.41 -0.33 0.57 2.35 -1.20 0.15 115.58 117.83 3kxy h ASN 8 Ca 0.04 -0.09 -0.07 0.00 -0.55 0.00 0.00 56.30 55.63 3kxy h ASN 8 Cb 0.82 -0.11 -0.02 0.00 0.05 0.00 0.00 38.32 39.06 3kxy h ASN 8 CO 0.06 0.53 -0.02 -0.09 -1.65 0.00 0.00 177.43 176.26 3kxy h ARG 9 N 0.41 0.71 0.07 0.81 2.43 -1.21 -0.73 114.38 116.86 3kxy h ARG 9 Ca 0.08 -0.19 -0.00 0.00 -0.81 0.00 0.00 59.98 59.06 3kxy h ARG 9 Cb 0.39 -0.08 0.00 0.00 -0.42 0.00 0.00 29.97 29.86 3kxy h ARG 9 CO 0.02 0.74 -0.04 1.25 -1.51 0.00 0.00 179.97 180.43 3kxy h LEU 10 N 0.66 -0.08 -1.45 3.80 5.85 -0.55 -2.75 115.31 120.79 3kxy h LEU 10 Ca 0.13 -0.39 -0.03 0.00 0.84 0.00 0.00 57.88 58.43 3kxy h LEU 10 Cb 0.44 0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.48 3kxy h LEU 10 CO 0.02 0.36 0.02 -0.07 -0.34 0.00 0.00 178.44 178.43 3kxy h LEU 11 N -0.55 0.35 -0.25 2.25 3.38 -0.70 -0.85 115.31 118.94 3kxy h LEU 11 Ca -0.01 -0.05 -0.02 0.00 0.09 0.00 0.00 57.88 57.89 3kxy h LEU 11 Cb 0.47 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.12 3kxy h LEU 11 CO 0.02 0.39 0.08 0.00 0.09 0.00 0.00 178.44 179.02 3kxy h ALA 12 N 1.66 0.33 -0.43 1.53 0.00 -1.13 0.43 119.26 121.64 3kxy h ALA 12 Ca 0.09 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 3kxy h ALA 12 Cb 0.22 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 3kxy h ALA 12 CO 0.00 -0.05 0.17 0.93 0.00 0.00 0.00 179.25 180.30 3kxy h GLU 13 N 0.24 0.64 -0.54 0.00 5.08 -1.16 -2.43 114.58 116.41 3kxy h GLU 13 Ca 0.08 -0.12 -0.01 0.00 -1.00 0.00 0.00 59.36 58.31 3kxy h GLU 13 Cb 0.23 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.35 3kxy h GLU 13 CO -0.00 0.59 0.30 0.35 -1.00 0.00 0.00 179.01 179.25 3kxy h PHE 14 N 0.55 0.75 -0.56 4.33 3.57 -0.98 -2.62 116.94 121.98 3kxy h PHE 14 Ca 0.14 -0.02 0.04 0.00 3.53 0.00 0.00 57.97 61.66 3kxy h PHE 14 Cb 0.20 -0.24 -0.04 0.00 2.79 0.00 0.00 35.95 38.66 3kxy h PHE 14 CO 0.00 0.55 0.32 0.00 -2.23 0.00 0.00 178.31 176.95 3kxy h ALA 15 N 1.13 0.72 -0.68 2.41 0.00 0.04 0.11 119.26 122.98 3kxy h ALA 15 Ca 0.19 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 55.06 3kxy h ALA 15 Cb 0.05 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.68 3kxy h ALA 15 CO -0.03 0.01 0.27 0.78 0.00 0.00 0.00 179.25 180.29 3kxy h GLY 16 N 0.62 1.09 1.49 0.00 0.00 -1.32 0.22 103.07 105.18 3kxy h GLY 16 Ca 0.23 -0.60 -0.19 0.00 0.00 0.00 0.00 47.33 46.78 3kxy h GLY 16 CO -0.12 0.56 -0.72 3.21 0.00 0.00 0.00 176.54 179.46 3kxy h ARG 17 N 0.97 0.50 0.00 4.80 3.08 -1.07 -3.18 114.38 119.49 3kxy h ARG 17 Ca 0.23 -0.40 -0.10 0.00 0.07 0.00 0.00 59.98 59.77 3kxy h ARG 17 Cb 0.21 0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.32 3kxy h ARG 17 CO -0.02 1.03 -0.50 0.97 -1.07 0.00 0.00 179.97 180.38 3kxy h ILE 18 N 0.35 0.99 0.00 2.04 6.09 -0.71 -3.47 117.51 122.79 3kxy h ILE 18 Ca -0.03 -2.00 0.00 0.00 -1.37 0.00 0.00 64.86 61.46 3kxy h ILE 18 Cb 1.31 2.21 0.00 0.00 0.47 0.00 0.00 36.82 40.81 3kxy h ILE 18 CO 0.13 0.49 0.00 0.61 -3.07 0.00 0.00 178.15 176.31 3kxy n GLY 19 N 0.71 1.75 3.77 8.18 0.00 -0.54 -5.08 105.19 113.97 3kxy n GLY 19 Ca 0.01 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 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 4.15 0.09 0.99 1.43 0.67 -4.94 118.68 121.06 3kxy s LEU 20 Ca 0.00 2.49 -0.24 0.00 -1.03 0.00 0.00 54.13 55.35 3kxy s LEU 20 Cb 0.00 -4.03 -0.14 0.00 0.03 0.00 0.00 46.19 42.05 3kxy s LEU 20 CO 0.00 -0.85 1.72 -0.65 0.23 0.00 0.00 176.35 176.80 3kxy h PRO 21 N 2.47 -0.12 -3.14 1.29 0.11 -1.97 -3.30 132.00 127.34 3kxy h PRO 21 Ca -0.49 0.01 -0.00 0.00 0.11 0.00 0.00 66.00 65.62 3kxy h PRO 21 Cb 1.25 0.03 -0.10 0.00 0.11 0.00 0.00 31.00 32.29 3kxy h PRO 21 CO 0.62 -0.08 0.13 -1.54 -0.21 0.00 0.00 178.00 176.92 3kxy s SER 22 N -5.08 -0.37 -0.17 -2.05 1.04 -1.26 -4.80 113.70 101.01 3kxy s SER 22 Ca -0.14 -0.33 -0.05 0.00 0.48 0.00 0.00 55.95 55.91 3kxy s SER 22 Cb 0.06 0.61 0.08 0.00 0.10 0.00 0.00 66.02 66.88 3kxy s SER 22 CO 0.66 -1.08 0.30 -0.22 0.98 0.00 0.00 173.24 173.88 3kxy s LEU 23 N -2.84 -0.38 0.05 2.42 2.96 -1.26 -4.98 118.68 114.65 3kxy s LEU 23 Ca 0.06 0.49 0.00 0.00 -0.22 0.00 0.00 54.13 54.47 3kxy s LEU 23 Cb -0.02 0.83 -0.03 0.00 0.50 0.00 0.00 46.19 47.47 3kxy s LEU 23 CO -0.05 -0.26 -0.04 -0.44 -1.32 0.00 0.00 176.35 174.24 3kxy s SER 24 N 2.46 0.63 -0.05 3.68 0.01 -1.26 -3.88 113.70 115.30 3kxy s SER 24 Ca 0.03 -0.83 -0.22 0.00 1.31 0.00 0.00 55.95 56.24 3kxy s SER 24 Cb -0.13 0.13 -0.04 0.00 0.21 0.00 0.00 66.02 66.19 3kxy s SER 24 CO -0.11 -0.45 0.66 -0.76 0.41 0.00 0.00 173.24 172.99 3kxy s LEU 25 N -2.44 4.35 0.00 2.44 1.43 -1.26 -4.67 118.68 118.53 3kxy s LEU 25 Ca 0.01 1.17 -0.08 0.00 -1.03 0.00 0.00 54.13 54.19 3kxy s LEU 25 Cb 0.01 -3.01 0.12 0.00 0.03 0.00 0.00 46.19 43.34 3kxy s LEU 25 CO -0.05 -0.04 0.39 -0.90 0.23 0.00 0.00 176.35 175.98 3kxy n ASP 26 N 3.41 -1.78 -0.03 2.29 5.68 -1.18 -4.73 116.55 120.21 3kxy n ASP 26 Ca -0.03 -0.65 0.03 0.00 -0.50 0.00 0.00 54.79 53.65 3kxy n ASP 26 Cb 0.51 -0.38 0.40 0.00 -1.14 0.00 0.00 41.12 40.51 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 0.61 0.00 0.11 9.09 -1.98 0.12 114.58 122.53 3kxy h GLU 27 Ca -0.15 -0.04 0.00 0.00 0.05 0.00 0.00 59.36 59.22 3kxy h GLU 27 Cb 0.48 -0.14 0.00 0.00 -1.65 0.00 0.00 28.75 27.45 3kxy h GLU 27 CO 0.10 0.40 0.00 0.39 0.05 0.00 0.00 179.01 179.95 3kxy n GLU 28 N -4.47 0.07 -1.54 1.06 -0.58 -1.26 -4.88 120.64 109.03 3kxy n GLU 28 Ca 0.04 0.28 0.00 0.00 -0.42 0.00 0.00 57.16 57.06 3kxy n GLU 28 Cb 0.06 -1.62 0.00 0.00 -0.57 0.00 0.00 31.44 29.31 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 0.16 0.39 3.06 0.62 0.00 0.41 -4.83 105.19 105.00 3kxy n GLY 29 Ca 0.03 -0.97 -0.17 0.00 0.00 0.00 0.00 46.02 44.91 3kxy n GLY 29 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 3kxy s MET 30 N -3.09 0.71 0.24 1.61 0.23 -1.26 -1.25 119.30 116.48 3kxy s MET 30 Ca 0.00 -0.52 0.11 0.00 -1.03 0.00 0.00 55.69 54.24 3kxy s MET 30 Cb 0.00 -0.65 -0.05 0.00 -1.53 0.00 0.00 34.83 32.60 3kxy s MET 30 CO 0.00 0.16 -0.19 0.00 -2.03 0.00 0.00 175.02 172.96 3kxy s ALA 31 N -0.63 2.50 -0.00 3.16 0.00 -0.24 -3.10 121.76 123.44 3kxy s ALA 31 Ca -0.00 -1.76 0.02 0.00 0.00 0.00 0.00 51.96 50.22 3kxy s ALA 31 Cb -0.06 -0.23 -0.01 0.00 0.00 0.00 0.00 23.12 22.82 3kxy s ALA 31 CO 0.00 0.26 -0.08 0.45 0.00 0.00 0.00 175.76 176.39 3kxy s SER 32 N -3.25 0.90 0.04 0.00 0.15 -1.26 -0.02 113.70 110.25 3kxy s SER 32 Ca 0.26 -0.15 0.00 0.00 0.70 0.00 0.00 55.95 56.76 3kxy s SER 32 Cb -0.05 -0.10 -0.03 0.00 -1.71 0.00 0.00 66.02 64.14 3kxy s SER 32 CO 0.12 0.09 -0.04 -0.76 1.20 0.00 0.00 173.24 173.85 3kxy s LEU 33 N -0.20 2.34 -0.21 3.45 1.43 0.80 -5.01 118.68 121.28 3kxy s LEU 33 Ca 0.03 -0.69 0.01 0.00 -1.03 0.00 0.00 54.13 52.45 3kxy s LEU 33 Cb -0.03 0.09 0.05 0.00 0.03 0.00 0.00 46.19 46.32 3kxy s LEU 33 CO -0.00 -0.39 -0.10 -0.22 0.23 0.00 0.00 176.35 175.87 3kxy s LEU 34 N -2.02 2.42 -0.15 1.79 2.96 -1.26 -0.68 118.68 121.73 3kxy s LEU 34 Ca -0.06 -0.97 -0.11 0.00 -0.22 0.00 0.00 54.13 52.77 3kxy s LEU 34 Cb -0.04 -1.25 -0.05 0.00 0.50 0.00 0.00 46.19 45.36 3kxy s LEU 34 CO -0.04 -0.16 0.20 -0.36 -1.32 0.00 0.00 176.35 174.67 3kxy s PHE 35 N 1.37 3.51 -1.37 5.38 0.40 -0.13 -4.34 117.98 122.80 3kxy s PHE 35 Ca -0.03 0.53 0.00 0.00 -0.60 0.00 0.00 56.93 56.83 3kxy s PHE 35 Cb -0.17 -2.16 0.00 0.00 0.51 0.00 0.00 43.02 41.21 3kxy s PHE 35 CO -0.08 0.45 0.00 -0.25 0.70 0.00 0.00 175.22 176.04 3kxy n ASP 36 N 2.91 -4.45 -0.94 1.36 9.92 -1.26 -1.52 116.55 122.57 3kxy n ASP 36 Ca -0.16 0.18 -0.11 0.00 -0.53 0.00 0.00 54.79 54.17 3kxy n ASP 36 Cb 0.53 -3.82 -0.05 0.00 -0.64 0.00 0.00 41.12 37.14 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 -2.68 -1.62 0.00 -1.24 4.71 -1.26 -4.60 120.64 113.95 3kxy n GLU 37 Ca -0.17 0.79 0.00 0.00 -0.01 0.00 0.00 57.16 57.77 3kxy n GLU 37 Cb 0.61 -5.05 0.00 0.00 -1.01 0.00 0.00 31.44 25.98 3kxy n GLU 37 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 3kxy n GLN 38 N -1.02 0.00 -4.03 3.49 10.64 -0.96 -5.06 117.38 120.44 3kxy n GLN 38 Ca -0.11 0.00 -0.31 0.00 -1.83 0.00 0.00 57.00 54.75 3kxy n GLN 38 Cb 0.51 -0.10 -0.15 0.00 -0.86 0.00 0.00 30.24 29.64 3kxy n GLN 38 CO 0.00 0.00 0.00 0.08 -1.83 0.00 0.00 177.06 175.31 3kxy s VAL 39 N 0.00 1.89 -0.40 -0.39 1.01 -0.58 -5.01 120.40 116.92 3kxy s VAL 39 Ca 0.00 -1.33 -0.22 0.00 0.00 0.00 0.00 61.98 60.44 3kxy s VAL 39 Cb 0.00 -1.99 0.01 0.00 0.00 0.00 0.00 36.38 34.40 3kxy s VAL 39 CO 0.00 0.06 0.69 -0.83 0.00 0.00 0.00 175.10 175.02 3kxy s GLY 40 N 1.26 1.69 -0.19 4.51 0.00 -1.26 -0.95 107.32 112.37 3kxy s GLY 40 Ca -0.05 -0.96 -0.04 0.00 0.00 0.00 0.00 44.72 43.67 3kxy s GLY 40 CO -0.07 1.61 -0.03 0.14 0.00 0.00 0.00 173.10 174.75 3kxy s VAL 41 N 2.93 3.72 -0.23 1.40 1.01 0.14 -0.91 120.40 128.47 3kxy s VAL 41 Ca 0.26 -0.40 -0.01 0.00 0.00 0.00 0.00 61.98 61.84 3kxy s VAL 41 Cb -0.14 -2.66 0.03 0.00 0.00 0.00 0.00 36.38 33.61 3kxy s VAL 41 CO 0.18 0.45 -0.10 0.28 0.00 0.00 0.00 175.10 175.90 3kxy s THR 42 N 0.93 2.60 0.05 3.92 -1.32 0.11 -0.14 115.64 121.79 3kxy s THR 42 Ca 0.00 -1.03 -0.24 0.00 -1.21 0.00 0.00 61.69 59.22 3kxy s THR 42 Cb -0.14 -2.27 -0.06 0.00 -1.51 0.00 0.00 72.50 68.51 3kxy s THR 42 CO 0.01 0.29 0.73 -0.76 -2.21 0.00 0.00 174.62 172.68 3kxy s LEU 43 N 1.30 4.46 -0.06 9.08 1.43 0.97 -1.57 118.68 134.28 3kxy s LEU 43 Ca 0.01 1.41 -0.00 0.00 -1.03 0.00 0.00 54.13 54.51 3kxy s LEU 43 Cb -0.16 -3.17 0.02 0.00 0.03 0.00 0.00 46.19 42.92 3kxy s LEU 43 CO -0.07 0.06 -0.03 -0.22 0.23 0.00 0.00 176.35 176.32 3kxy s LEU 44 N -0.21 0.98 -0.21 1.79 2.96 0.71 -1.08 118.68 123.62 3kxy s LEU 44 Ca 0.37 -0.13 -0.09 0.00 -0.22 0.00 0.00 54.13 54.06 3kxy s LEU 44 Cb -0.20 -0.49 -0.04 0.00 0.50 0.00 0.00 46.19 45.96 3kxy s LEU 44 CO 0.22 -0.12 0.10 -0.22 -1.32 0.00 0.00 176.35 175.01 3kxy s LEU 45 N 1.48 3.88 -0.44 -0.68 2.96 -0.38 0.51 118.68 126.00 3kxy s LEU 45 Ca -0.02 0.05 -0.03 0.00 -0.22 0.00 0.00 54.13 53.91 3kxy s LEU 45 Cb -0.13 -2.01 0.12 0.00 0.50 0.00 0.00 46.19 44.66 3kxy s LEU 45 CO -0.03 0.10 0.24 -0.76 -1.32 0.00 0.00 176.35 174.58 3kxy s LEU 46 N 0.81 5.29 0.18 -0.68 1.43 -0.40 -4.83 118.68 120.47 3kxy s LEU 46 Ca 0.05 -2.12 -0.12 0.00 -1.03 0.00 0.00 54.13 50.92 3kxy s LEU 46 Cb -0.13 -1.85 0.09 0.00 0.03 0.00 0.00 46.19 44.34 3kxy s LEU 46 CO 0.02 -0.54 1.77 0.00 0.23 0.00 0.00 176.35 177.84 3kxy h ALA 47 N 7.97 0.81 0.30 4.21 0.00 -1.96 -0.13 119.26 130.46 3kxy h ALA 47 Ca -0.12 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 3kxy h ALA 47 Cb 1.04 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.58 3kxy h ALA 47 CO 0.71 0.37 -0.14 0.93 0.00 0.00 0.00 179.25 181.12 3kxy h GLU 48 N 0.87 -0.38 0.00 0.00 4.39 -1.95 -2.15 114.58 115.36 3kxy h GLU 48 Ca 0.22 0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.94 3kxy h GLU 48 Cb 0.11 0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.84 3kxy h GLU 48 CO -0.03 -0.13 0.00 0.00 -1.16 0.00 0.00 179.01 177.69 3kxy h ARG 49 N -0.60 0.00 -3.50 2.33 2.47 -1.99 -3.46 114.38 109.63 3kxy h ARG 49 Ca -0.04 0.00 -0.24 0.00 -1.26 0.00 0.00 59.98 58.44 3kxy h ARG 49 Cb 0.43 0.00 0.07 0.00 -1.65 0.00 0.00 29.97 28.82 3kxy h ARG 49 CO 0.07 0.00 -0.39 0.39 0.56 0.00 0.00 179.97 180.60 3kxy n GLU 50 N -2.48 -4.08 -4.23 0.04 1.02 -0.13 -5.01 120.64 105.77 3kxy n GLU 50 Ca 0.01 0.52 -0.13 0.00 -0.02 0.00 0.00 57.16 57.53 3kxy n GLU 50 Cb 0.19 -4.58 -0.10 0.00 -0.02 0.00 0.00 31.44 26.93 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 -5.57 1.09 -0.15 3.49 0.52 -0.76 -2.66 118.95 114.90 3kxy s ARG 51 Ca 0.29 -1.52 0.01 0.00 -0.52 0.00 0.00 55.73 53.99 3kxy s ARG 51 Cb -0.13 -0.23 0.02 0.00 0.52 0.00 0.00 34.95 35.14 3kxy s ARG 51 CO 0.35 -0.14 -0.18 -1.17 0.02 0.00 0.00 175.30 174.18 3kxy s LEU 52 N -3.16 1.95 -0.18 2.53 2.96 -0.48 -1.28 118.68 121.02 3kxy s LEU 52 Ca 0.24 -0.57 -0.10 0.00 -0.22 0.00 0.00 54.13 53.48 3kxy s LEU 52 Cb 0.06 -1.34 -0.05 0.00 0.50 0.00 0.00 46.19 45.36 3kxy s LEU 52 CO 0.04 0.00 0.14 -0.76 -1.32 0.00 0.00 176.35 174.45 3kxy s LEU 53 N 1.21 4.25 -0.21 -0.68 1.43 0.18 -0.66 118.68 124.21 3kxy s LEU 53 Ca 0.01 0.30 -0.04 0.00 -1.03 0.00 0.00 54.13 53.37 3kxy s LEU 53 Cb -0.14 -2.10 -0.01 0.00 0.03 0.00 0.00 46.19 43.97 3kxy s LEU 53 CO -0.09 0.23 -0.04 -0.76 0.23 0.00 0.00 176.35 175.92 3kxy s LEU 54 N 0.07 2.98 -0.04 1.79 1.02 0.80 -0.21 118.68 125.09 3kxy s LEU 54 Ca 0.10 -0.33 0.03 0.00 0.02 0.00 0.00 54.13 53.95 3kxy s LEU 54 Cb -0.11 -1.75 -0.03 0.00 0.02 0.00 0.00 46.19 44.32 3kxy s LEU 54 CO -0.00 0.02 -0.10 -1.61 0.02 0.00 0.00 176.35 174.67 3kxy s GLU 55 N 1.24 2.56 -0.09 1.70 2.02 -0.61 -1.16 118.70 124.35 3kxy s GLU 55 Ca 0.03 -0.68 -0.01 0.00 0.02 0.00 0.00 54.97 54.33 3kxy s GLU 55 Cb -0.14 -2.46 0.03 0.00 0.10 0.00 0.00 34.13 31.65 3kxy s GLU 55 CO -0.01 0.63 -0.05 0.00 0.02 0.00 0.00 175.26 175.85 3kxy s ALA 56 N -0.84 1.07 0.08 5.21 0.00 -0.70 -0.71 121.76 125.86 3kxy s ALA 56 Ca 0.13 -0.37 -0.31 0.00 0.00 0.00 0.00 51.96 51.42 3kxy s ALA 56 Cb -0.11 -0.83 -0.06 0.00 0.00 0.00 0.00 23.12 22.12 3kxy s ALA 56 CO 0.03 -0.42 1.25 -0.51 0.00 0.00 0.00 175.76 176.11 3kxy s ASP 57 N 1.78 7.02 0.00 0.00 1.11 -0.08 -1.41 116.67 125.08 3kxy s ASP 57 Ca 0.04 2.09 0.00 0.00 0.18 0.00 0.00 52.55 54.87 3kxy s ASP 57 Cb -0.12 -2.58 0.00 0.00 1.07 0.00 0.00 42.92 41.28 3kxy s ASP 57 CO -0.07 -0.51 0.00 0.52 1.18 0.00 0.00 175.17 176.29 3kxy n VAL 58 N 3.92 0.00 -3.81 -1.27 0.31 0.37 -4.34 118.33 113.51 3kxy n VAL 58 Ca 0.10 0.18 -0.12 0.00 -0.01 0.00 0.00 64.34 64.48 3kxy n VAL 58 Cb 0.45 -1.13 -0.11 0.00 -0.91 0.00 0.00 33.84 32.14 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 -0.35 0.03 0.68 2.52 1.01 -1.20 -4.75 120.40 118.33 3kxy s VAL 59 Ca 0.00 -0.22 -0.15 0.00 0.00 0.00 0.00 61.98 61.60 3kxy s VAL 59 Cb 0.00 -0.37 0.01 0.00 0.00 0.00 0.00 36.38 36.02 3kxy s VAL 59 CO 0.00 -0.12 1.15 -0.83 0.00 0.00 0.00 175.10 175.29 3kxy s GLY 60 N -0.41 2.24 0.33 4.51 0.00 -1.26 -1.49 107.32 111.23 3kxy s GLY 60 Ca -0.05 0.68 0.04 0.00 0.00 0.00 0.00 44.72 45.39 3kxy s GLY 60 CO 0.01 1.05 1.85 1.19 0.00 0.00 0.00 173.10 177.20 3kxy h ILE 61 N -0.06 1.21 -0.90 0.90 2.10 -1.22 -3.11 117.51 116.44 3kxy h ILE 61 Ca -0.47 -0.86 0.01 0.00 1.08 0.00 0.00 64.86 64.61 3kxy h ILE 61 Cb 1.26 1.03 -0.04 0.00 -1.09 0.00 0.00 36.82 37.98 3kxy h ILE 61 CO 0.52 0.29 0.59 -2.24 -1.08 0.00 0.00 178.15 176.24 3kxy h ASP 62 N 0.47 1.03 0.12 2.19 3.04 -1.92 -1.86 116.42 119.49 3kxy h ASP 62 Ca 0.10 -0.03 -0.11 0.00 -3.24 0.00 0.00 57.03 53.75 3kxy h ASP 62 Cb 0.39 -0.26 -0.01 0.00 -1.04 0.00 0.00 39.33 38.41 3kxy h ASP 62 CO 0.02 0.74 -0.38 0.58 -2.04 0.00 0.00 179.24 178.17 3kxy h VAL 63 N 1.21 1.30 -3.89 4.15 2.07 -1.94 -3.44 116.25 115.72 3kxy h VAL 63 Ca 0.33 -1.47 -0.47 0.00 0.82 0.00 0.00 66.70 65.91 3kxy h VAL 63 Cb -0.14 1.59 -0.02 0.00 -1.52 0.00 0.00 31.29 31.20 3kxy h VAL 63 CO -0.07 0.45 0.35 -0.76 0.02 0.00 0.00 177.57 177.56 3kxy s LEU 64 N -8.39 4.33 0.75 2.57 1.43 -0.70 -4.94 118.68 113.73 3kxy s LEU 64 Ca -0.05 1.85 -0.09 0.00 -1.03 0.00 0.00 54.13 54.80 3kxy s LEU 64 Cb 0.13 -4.03 0.06 0.00 0.03 0.00 0.00 46.19 42.39 3kxy s LEU 64 CO 0.78 -0.09 1.09 -0.83 0.23 0.00 0.00 176.35 177.54 3kxy s GLY 65 N -1.62 1.63 0.51 -3.19 0.00 -1.26 -4.95 107.32 98.45 3kxy s GLY 65 Ca 0.51 -0.75 -0.22 0.00 0.00 0.00 0.00 44.72 44.26 3kxy s GLY 65 CO 0.24 -0.31 1.26 1.85 0.00 0.00 0.00 173.10 176.14 3kxy s GLU 66 N -5.40 3.38 0.00 2.90 -6.30 -1.26 -3.04 118.70 108.98 3kxy s GLU 66 Ca 0.61 2.00 0.00 0.00 -2.50 0.00 0.00 54.97 55.07 3kxy s GLU 66 Cb -0.11 -2.29 0.00 0.00 0.00 0.00 0.00 34.13 31.74 3kxy s GLU 66 CO 0.47 -0.92 0.00 0.41 0.02 0.00 0.00 175.26 175.24 3kxy n GLY 67 N 0.58 0.80 0.24 -1.50 0.00 -1.26 -4.97 105.19 99.09 3kxy n GLY 67 Ca 0.09 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.99 3kxy n GLY 67 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3kxy h ILE 68 N 0.00 1.28 -0.38 -0.61 6.09 -1.93 -2.08 117.51 119.88 3kxy h ILE 68 Ca 0.00 -1.36 -0.05 0.00 -1.37 0.00 0.00 64.86 62.07 3kxy h ILE 68 Cb 0.00 1.33 -0.01 0.00 0.47 0.00 0.00 36.82 38.61 3kxy h ILE 68 CO 0.00 0.45 0.02 -0.26 -3.07 0.00 0.00 178.15 175.30 3kxy h PHE 69 N 0.63 0.71 0.00 2.19 0.04 -1.93 0.47 116.94 119.04 3kxy h PHE 69 Ca 0.08 -0.11 -0.01 0.00 2.80 0.00 0.00 57.97 60.73 3kxy h PHE 69 Cb 0.78 -0.19 -0.00 0.00 2.20 0.00 0.00 35.95 38.74 3kxy h PHE 69 CO 0.06 0.73 -0.05 -0.09 -0.60 0.00 0.00 178.31 178.36 3kxy h ARG 70 N 0.49 0.00 0.13 1.51 2.43 -1.98 -1.94 114.38 115.02 3kxy h ARG 70 Ca 0.11 0.00 -0.31 0.00 -0.81 0.00 0.00 59.98 58.98 3kxy h ARG 70 Cb 0.43 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.98 3kxy h ARG 70 CO 0.01 0.05 -1.50 0.37 -1.51 0.00 0.00 179.97 177.40 3kxy h GLN 71 N 0.00 0.28 0.00 0.20 4.15 -0.56 -3.25 115.11 115.93 3kxy h GLN 71 Ca -0.00 -0.47 -0.04 0.00 0.77 0.00 0.00 58.65 58.91 3kxy h GLN 71 Cb 0.11 0.18 -0.01 0.00 0.21 0.00 0.00 27.48 27.97 3kxy h GLN 71 CO 0.01 1.16 -0.17 -0.07 -1.93 0.00 0.00 178.83 177.82 3kxy h LEU 72 N 0.08 0.00 -0.44 -2.39 3.38 0.49 -2.17 115.31 114.26 3kxy h LEU 72 Ca -0.23 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.57 3kxy h LEU 72 Cb 2.02 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.75 3kxy h LEU 72 CO 0.18 0.17 -0.77 0.00 0.09 0.00 0.00 178.44 178.10 3kxy h ALA 73 N 1.83 0.71 -0.09 1.53 0.00 -1.43 -2.59 119.26 119.22 3kxy h ALA 73 Ca -0.00 -0.70 -0.11 0.00 0.00 0.00 0.00 54.91 54.10 3kxy h ALA 73 Cb 0.45 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.10 3kxy h ALA 73 CO 0.02 0.97 -0.44 0.77 0.00 0.00 0.00 179.25 180.57 3kxy h SER 74 N 0.00 0.21 -0.06 0.00 0.02 -1.43 -2.96 113.55 109.34 3kxy h SER 74 Ca -0.01 -0.09 -0.03 0.00 -0.84 0.00 0.00 61.79 60.82 3kxy h SER 74 Cb 1.38 -0.06 -0.00 0.00 0.14 0.00 0.00 62.40 63.86 3kxy h SER 74 CO 0.10 0.63 -0.07 -0.26 -1.14 0.00 0.00 176.83 176.09 3kxy h PHE 75 N 0.16 0.18 -0.28 3.45 0.04 -1.37 -3.09 116.94 116.03 3kxy h PHE 75 Ca 0.01 -0.06 0.08 0.00 2.80 0.00 0.00 57.97 60.81 3kxy h PHE 75 Cb 0.85 -0.04 -0.01 0.00 2.20 0.00 0.00 35.95 38.95 3kxy h PHE 75 CO 0.01 0.62 0.35 -0.91 -0.60 0.00 0.00 178.31 177.78 3kxy h ASN 76 N -0.32 0.00 -0.11 2.17 2.35 -1.42 0.34 115.58 118.59 3kxy h ASN 76 Ca 0.01 0.00 0.03 0.00 -0.55 0.00 0.00 56.30 55.79 3kxy h ASN 76 Cb 0.60 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.97 3kxy h ASN 76 CO 0.02 0.00 0.13 -0.09 -1.65 0.00 0.00 177.43 175.84 3kxy h ARG 77 N 0.00 0.00 0.00 0.81 1.12 -1.43 -3.28 114.38 111.60 3kxy h ARG 77 Ca 0.13 0.00 0.00 0.00 -1.11 0.00 0.00 59.98 59.00 3kxy h ARG 77 Cb 0.83 0.00 0.00 0.00 -0.01 0.00 0.00 29.97 30.79 3kxy h ARG 77 CO -0.00 0.00 -0.21 0.72 -3.11 0.00 0.00 179.97 177.37 3kxy n HIS 78 N -3.82 0.00 0.70 2.20 8.25 -0.20 -4.84 115.22 117.51 3kxy n HIS 78 Ca -0.00 0.00 0.12 0.00 -0.26 0.00 0.00 57.72 57.58 3kxy n HIS 78 Cb 0.24 0.00 0.48 0.00 1.12 0.00 0.00 29.99 31.82 3kxy n HIS 78 CO 0.00 0.00 0.00 1.87 0.64 0.00 0.00 176.34 178.85 3kxy n TRP 79 N -0.34 0.32 0.62 4.41 -0.00 0.10 -2.23 117.44 120.32 3kxy n TRP 79 Ca 0.00 0.10 0.08 0.00 -0.00 0.00 0.00 57.50 57.68 3kxy n TRP 79 Cb 0.00 -0.67 0.36 0.00 -0.00 0.00 0.00 31.31 31.00 3kxy n TRP 79 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 177.69 175.30 3kxy n HIS 80 N -1.77 0.00 0.28 5.87 1.44 -1.08 -2.11 115.22 117.85 3kxy n HIS 80 Ca 0.05 0.00 0.17 0.00 -2.01 0.00 0.00 57.72 55.93 3kxy n HIS 80 Cb 0.30 -0.41 0.69 0.00 0.12 0.00 0.00 29.99 30.69 3kxy n HIS 80 CO 0.00 0.00 0.00 -0.09 -2.81 0.00 0.00 176.34 173.44 3kxy h ARG 81 N 0.00 0.00 -0.62 -1.40 2.43 -1.71 -1.80 114.38 111.28 3kxy h ARG 81 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3kxy h ARG 81 Cb 0.21 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.76 3kxy h ARG 81 CO 0.00 0.01 0.00 1.19 -1.51 0.00 0.00 179.97 179.66 3kxy n PHE 82 N -3.10 0.82 -2.15 2.20 3.72 -0.90 -4.92 117.46 113.13 3kxy n PHE 82 Ca 0.01 -0.41 -0.09 0.00 -0.05 0.00 0.00 57.45 56.90 3kxy n PHE 82 Cb 0.30 0.00 -0.01 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 1.44 -3.21 -3.99 4.37 8.00 -0.68 -5.02 116.55 117.46 3kxy n ASP 83 Ca 0.22 -0.00 -0.08 0.00 0.71 0.00 0.00 54.79 55.63 3kxy n ASP 83 Cb 0.57 -2.47 -0.10 0.00 -0.02 0.00 0.00 41.12 39.11 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 -2.65 2.08 0.05 0.64 1.43 -1.23 -4.72 118.68 114.27 3kxy s LEU 84 Ca 0.00 -0.72 -0.25 0.00 -1.03 0.00 0.00 54.13 52.14 3kxy s LEU 84 Cb 0.00 0.43 0.06 0.00 0.03 0.00 0.00 46.19 46.71 3kxy s LEU 84 CO 0.00 -0.54 0.58 -1.38 0.23 0.00 0.00 176.35 175.24 3kxy s HIS 85 N -3.09 -0.51 0.20 0.29 -3.43 -1.23 -2.65 115.29 104.87 3kxy s HIS 85 Ca -0.01 0.59 -0.17 0.00 -0.80 0.00 0.00 55.06 54.67 3kxy s HIS 85 Cb 0.02 0.41 -0.08 0.00 -1.43 0.00 0.00 32.58 31.50 3kxy s HIS 85 CO -0.07 -0.69 0.66 -0.06 -2.00 0.00 0.00 174.74 172.58 3kxy s PHE 86 N -2.46 3.61 0.05 0.38 0.40 -1.26 -1.65 117.98 117.05 3kxy s PHE 86 Ca -0.05 1.25 0.01 0.00 -0.60 0.00 0.00 56.93 57.53 3kxy s PHE 86 Cb -0.01 -2.52 -0.00 0.00 0.51 0.00 0.00 43.02 41.01 3kxy s PHE 86 CO -0.02 0.35 0.06 0.41 0.70 0.00 0.00 175.22 176.72 3kxy n GLY 87 N 0.65 3.47 3.18 4.36 0.00 -0.16 -4.97 105.19 111.74 3kxy n GLY 87 Ca -0.03 -1.58 -0.13 0.00 0.00 0.00 0.00 46.02 44.29 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 -3.29 -0.23 -0.30 1.61 5.36 -1.26 -1.91 117.98 117.96 3kxy s PHE 88 Ca 0.06 0.51 0.00 0.00 -0.96 0.00 0.00 56.93 56.54 3kxy s PHE 88 Cb 0.00 0.08 0.06 0.00 -0.34 0.00 0.00 43.02 42.83 3kxy s PHE 88 CO 0.04 -0.24 -0.01 0.34 -1.46 0.00 0.00 175.22 173.89 3kxy s ASP 89 N -0.46 4.78 0.61 6.13 -1.08 -1.02 -4.98 116.67 120.65 3kxy s ASP 89 Ca -0.06 -1.46 0.34 0.00 -0.52 0.00 0.00 52.55 50.85 3kxy s ASP 89 Cb -0.04 -1.67 1.96 0.00 -1.46 0.00 0.00 42.92 41.71 3kxy s ASP 89 CO 0.02 -0.28 2.27 -0.33 0.52 0.00 0.00 175.17 177.37 3kxy h GLU 90 N 7.90 0.00 0.04 4.34 4.39 -1.97 0.43 114.58 129.71 3kxy h GLU 90 Ca -0.18 0.00 -0.23 0.00 0.34 0.00 0.00 59.36 59.29 3kxy h GLU 90 Cb 1.05 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.68 3kxy h GLU 90 CO 0.52 0.01 -1.05 1.25 -1.16 0.00 0.00 179.01 178.58 3kxy h LEU 91 N 0.00 0.15 -0.59 1.33 5.85 -1.98 -3.35 115.31 116.71 3kxy h LEU 91 Ca -0.00 -0.15 0.00 0.00 0.84 0.00 0.00 57.88 58.57 3kxy h LEU 91 Cb 0.03 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.02 3kxy h LEU 91 CO 0.00 1.10 -0.07 0.35 -0.34 0.00 0.00 178.44 179.48 3kxy n THR 92 N -3.44 0.00 -3.13 1.05 -2.24 -0.97 -5.00 114.28 100.55 3kxy n THR 92 Ca -0.03 -0.46 -0.23 0.00 -2.27 0.00 0.00 64.05 61.06 3kxy n THR 92 Cb 0.95 1.04 0.02 0.00 -2.10 0.00 0.00 70.33 70.24 3kxy n THR 92 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kxy n GLY 93 N 0.62 -0.51 3.42 3.38 0.00 0.15 -4.88 105.19 107.36 3kxy n GLY 93 Ca 0.01 0.12 -0.35 0.00 0.00 0.00 0.00 46.02 45.80 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 -5.80 3.57 0.03 1.61 -0.14 -1.19 -0.64 119.74 117.19 3kxy s LYS 94 Ca 0.33 -0.53 -0.30 0.00 -1.36 0.00 0.00 55.97 54.10 3kxy s LYS 94 Cb -0.16 -3.12 -0.06 0.00 -1.68 0.00 0.00 37.83 32.81 3kxy s LYS 94 CO 0.41 -0.08 1.30 0.08 -0.76 0.00 0.00 175.35 176.29 3kxy s VAL 95 N 1.26 3.84 0.17 3.17 1.01 -0.56 -2.43 120.40 126.85 3kxy s VAL 95 Ca 0.04 1.27 0.06 0.00 0.00 0.00 0.00 61.98 63.35 3kxy s VAL 95 Cb -0.15 -3.82 -0.04 0.00 0.00 0.00 0.00 36.38 32.37 3kxy s VAL 95 CO 0.01 0.05 -0.13 -1.10 0.00 0.00 0.00 175.10 173.93 3kxy s GLN 96 N 1.67 1.18 -0.15 2.72 -0.21 -0.80 -0.48 119.66 123.61 3kxy s GLN 96 Ca 0.61 -1.47 -0.02 0.00 0.02 0.00 0.00 55.36 54.50 3kxy s GLN 96 Cb -0.31 -0.95 -0.02 0.00 1.00 0.00 0.00 33.01 32.74 3kxy s GLN 96 CO 0.27 0.16 -0.08 -0.51 -2.12 0.00 0.00 175.29 173.01 3kxy s LEU 97 N -3.05 3.02 0.10 2.90 1.43 -0.50 -0.99 118.68 121.58 3kxy s LEU 97 Ca 0.18 -0.22 0.07 0.00 -1.03 0.00 0.00 54.13 53.13 3kxy s LEU 97 Cb -0.01 -1.71 -0.04 0.00 0.03 0.00 0.00 46.19 44.46 3kxy s LEU 97 CO 0.04 0.17 -0.08 -0.31 0.23 0.00 0.00 176.35 176.39 3kxy s TYR 98 N 0.37 2.78 0.03 0.29 2.02 -0.66 -1.73 117.35 120.46 3kxy s TYR 98 Ca -0.07 -0.13 -0.12 0.00 -0.37 0.00 0.00 57.07 56.38 3kxy s TYR 98 Cb -0.15 -1.46 0.01 0.00 -0.40 0.00 0.00 41.96 39.97 3kxy s TYR 98 CO 0.04 0.43 0.24 0.00 -1.57 0.00 0.00 175.55 174.70 3kxy s ALA 99 N -1.22 -0.53 0.05 3.71 0.00 -0.31 -3.55 121.76 119.92 3kxy s ALA 99 Ca 0.22 -0.09 0.01 0.00 0.00 0.00 0.00 51.96 52.10 3kxy s ALA 99 Cb -0.11 0.26 -0.03 0.00 0.00 0.00 0.00 23.12 23.23 3kxy s ALA 99 CO 0.14 -0.36 -0.06 1.14 0.00 0.00 0.00 175.76 176.62 3kxy s GLN 100 N -2.31 0.58 -0.12 0.00 -2.07 -1.26 -0.14 119.66 114.33 3kxy s GLN 100 Ca -0.07 -0.93 -0.02 0.00 -1.82 0.00 0.00 55.36 52.52 3kxy s GLN 100 Cb -0.02 -0.15 0.04 0.00 -1.09 0.00 0.00 33.01 31.79 3kxy s GLN 100 CO -0.02 -0.00 0.01 0.42 -1.32 0.00 0.00 175.29 174.38 3kxy s ILE 101 N -2.24 0.44 0.45 3.63 1.01 0.17 -4.97 121.20 119.70 3kxy s ILE 101 Ca -0.04 -0.15 -0.23 0.00 0.00 0.00 0.00 60.65 60.23 3kxy s ILE 101 Cb -0.04 -0.74 -0.08 0.00 0.01 0.00 0.00 42.46 41.61 3kxy s ILE 101 CO -0.02 0.08 1.13 -0.76 0.00 0.00 0.00 174.94 175.37 3kxy s LEU 102 N 1.93 4.02 0.00 2.97 1.43 -1.26 -1.38 118.68 126.38 3kxy s LEU 102 Ca 0.03 2.23 0.08 0.00 -1.03 0.00 0.00 54.13 55.44 3kxy s LEU 102 Cb -0.14 -4.26 0.35 0.00 0.03 0.00 0.00 46.19 42.16 3kxy s LEU 102 CO -0.06 -0.84 1.24 0.00 0.23 0.00 0.00 176.35 176.92 3kxy n ALA 103 N -0.46 1.38 0.17 4.21 0.00 -1.09 -0.74 120.51 123.98 3kxy n ALA 103 Ca 0.07 -0.03 0.05 0.00 0.00 0.00 0.00 53.44 53.54 3kxy n ALA 103 Cb 0.49 -1.13 0.09 0.00 0.00 0.00 0.00 19.45 18.90 3kxy n ALA 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kxy h ALA 104 N 2.28 0.78 -0.00 0.00 0.00 -1.90 -3.31 119.26 117.11 3kxy h ALA 104 Ca 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.58 3kxy h ALA 104 Cb 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3kxy h ALA 104 CO 0.00 0.45 -0.00 1.04 0.00 0.00 0.00 179.25 180.74 3kxy n GLN 105 N -3.21 2.37 -1.68 0.00 3.00 -0.53 -5.02 117.38 112.31 3kxy n GLN 105 Ca 0.02 -0.29 -0.43 0.00 -0.01 0.00 0.00 57.00 56.30 3kxy n GLN 105 Cb 0.66 -0.79 -0.03 0.00 0.00 0.00 0.00 30.24 30.08 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 -0.84 3.67 0.14 1.08 0.20 0.08 -4.80 118.68 118.20 3kxy s LEU 106 Ca 0.00 1.98 -0.03 0.00 0.69 0.00 0.00 54.13 56.77 3kxy s LEU 106 Cb 0.00 -3.52 -0.03 0.00 -0.43 0.00 0.00 46.19 42.21 3kxy s LEU 106 CO 0.00 -1.73 0.12 -0.89 -0.29 0.00 0.00 176.35 173.56 3kxy s THR 107 N 7.28 0.10 0.22 3.68 2.01 -1.26 -4.99 115.64 122.67 3kxy s THR 107 Ca 0.95 -1.76 -0.08 0.00 0.31 0.00 0.00 61.69 61.12 3kxy s THR 107 Cb -0.34 -1.97 0.17 0.00 0.01 0.00 0.00 72.50 70.37 3kxy s THR 107 CO 0.36 -0.44 1.79 0.25 -0.69 0.00 0.00 174.62 175.89 3kxy h LEU 108 N 2.78 0.48 -0.11 4.42 5.85 -1.96 -1.05 115.31 125.73 3kxy h LEU 108 Ca -0.34 0.05 -0.08 0.00 0.84 0.00 0.00 57.88 58.35 3kxy h LEU 108 Cb 1.21 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 42.20 3kxy h LEU 108 CO 0.56 0.29 -0.25 -0.33 -0.34 0.00 0.00 178.44 178.37 3kxy h GLU 109 N 0.62 0.37 -0.52 1.25 5.08 -1.97 -2.80 114.58 116.61 3kxy h GLU 109 Ca 0.33 -0.24 0.01 0.00 -1.00 0.00 0.00 59.36 58.46 3kxy h GLU 109 Cb 0.32 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.57 3kxy h GLU 109 CO -0.24 0.85 0.35 0.00 -1.00 0.00 0.00 179.01 178.96 3kxy h PHE 111 N 0.67 0.58 0.00 0.00 3.57 -1.19 -1.31 116.94 119.26 3kxy h PHE 111 Ca 0.20 -0.14 -0.10 0.00 3.53 0.00 0.00 57.97 61.46 3kxy h PHE 111 Cb -0.03 -0.14 -0.01 0.00 2.79 0.00 0.00 35.95 38.56 3kxy h PHE 111 CO -0.00 0.76 -0.46 0.93 -2.23 0.00 0.00 178.31 177.31 3kxy h GLU 112 N 0.24 0.00 0.03 1.11 5.08 -1.14 -0.56 114.58 119.34 3kxy h GLU 112 Ca 0.06 0.00 -0.23 0.00 -1.00 0.00 0.00 59.36 58.19 3kxy h GLU 112 Cb 0.59 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.84 3kxy h GLU 112 CO 0.03 0.46 -0.98 0.00 -1.00 0.00 0.00 179.01 177.52 3kxy h ALA 113 N 1.54 0.36 0.06 3.43 0.00 -0.76 -2.04 119.26 121.85 3kxy h ALA 113 Ca -0.00 -0.75 -0.27 0.00 0.00 0.00 0.00 54.91 53.89 3kxy h ALA 113 Cb 0.87 -0.03 0.02 0.00 0.00 0.00 0.00 17.79 18.64 3kxy h ALA 113 CO 0.06 0.88 -1.11 1.15 0.00 0.00 0.00 179.25 180.23 3kxy h THR 114 N 0.16 1.34 0.18 0.00 2.02 -1.10 -2.82 112.91 112.69 3kxy h THR 114 Ca -0.08 -2.47 -0.01 0.00 0.77 0.00 0.00 66.41 64.62 3kxy h THR 114 Cb 1.63 2.57 0.00 0.00 -1.74 0.00 0.00 68.15 70.61 3kxy h THR 114 CO 0.16 0.75 -0.09 0.25 0.37 0.00 0.00 175.52 176.96 3kxy h LEU 115 N 0.27 -0.21 -0.99 2.58 5.85 -1.16 -1.10 115.31 120.55 3kxy h LEU 115 Ca -0.14 -0.20 0.08 0.00 0.84 0.00 0.00 57.88 58.47 3kxy h LEU 115 Cb 1.77 0.05 -0.07 0.00 0.37 0.00 0.00 40.66 42.78 3kxy h LEU 115 CO 0.20 0.09 0.63 0.00 -0.34 0.00 0.00 178.44 179.03 3kxy h ALA 116 N 0.24 1.42 -0.57 1.25 0.00 -1.47 0.14 119.26 120.26 3kxy h ALA 116 Ca -0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.79 3kxy h ALA 116 Cb 0.39 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3kxy h ALA 116 CO 0.04 0.35 0.01 -0.97 0.00 0.00 0.00 179.25 178.69 3kxy h ASN 117 N 1.10 0.96 -0.46 0.00 -1.24 -1.43 -1.51 115.58 112.99 3kxy h ASN 117 Ca 0.45 -0.25 -0.03 0.00 0.71 0.00 0.00 56.30 57.18 3kxy h ASN 117 Cb 0.28 -0.26 -0.02 0.00 0.73 0.00 0.00 38.32 39.06 3kxy h ASN 117 CO -0.21 1.00 0.19 0.25 -1.29 0.00 0.00 177.43 177.37 3kxy h LEU 118 N 0.91 0.63 -0.72 0.34 5.85 0.22 -2.52 115.31 120.02 3kxy h LEU 118 Ca 0.17 -0.17 -0.08 0.00 0.84 0.00 0.00 57.88 58.64 3kxy h LEU 118 Cb 0.51 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.35 3kxy h LEU 118 CO 0.02 0.62 0.11 -0.07 -0.34 0.00 0.00 178.44 178.79 3kxy h LEU 119 N 0.60 1.05 -0.55 2.25 3.38 -0.89 0.27 115.31 121.41 3kxy h LEU 119 Ca 0.15 -0.25 0.02 0.00 0.09 0.00 0.00 57.88 57.89 3kxy h LEU 119 Cb 0.19 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.63 3kxy h LEU 119 CO -0.01 1.04 0.35 0.44 0.09 0.00 0.00 178.44 180.34 3kxy h ASP 120 N 1.02 0.58 0.43 -0.43 3.32 -1.09 0.16 116.42 120.41 3kxy h ASP 120 Ca 0.20 -0.00 -0.24 0.00 0.02 0.00 0.00 57.03 57.01 3kxy h ASP 120 Cb 0.43 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 39.86 3kxy h ASP 120 CO 0.01 0.41 -1.03 0.45 -1.72 0.00 0.00 179.24 177.37 3kxy h HIS 121 N 0.70 0.56 -0.26 4.55 3.86 -1.33 -2.47 115.15 120.76 3kxy h HIS 121 Ca 0.21 -0.34 -0.02 0.00 -1.16 0.00 0.00 60.37 59.06 3kxy h HIS 121 Cb -0.02 -0.05 -0.01 0.00 1.06 0.00 0.00 27.41 28.38 3kxy h HIS 121 CO -0.05 1.18 0.07 0.00 0.86 0.00 0.00 177.93 179.99 3kxy h ALA 122 N 0.70 0.35 -0.78 2.45 0.00 -0.72 -1.00 119.26 120.26 3kxy h ALA 122 Ca -0.10 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.63 3kxy h ALA 122 Cb 1.69 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 19.34 3kxy h ALA 122 CO 0.17 -0.00 0.39 1.49 0.00 0.00 0.00 179.25 181.30 3kxy h GLU 123 N 0.26 1.12 0.01 0.00 4.81 -0.75 0.26 114.58 120.30 3kxy h GLU 123 Ca 0.08 -0.16 -0.00 0.00 -0.13 0.00 0.00 59.36 59.15 3kxy h GLU 123 Cb 0.27 -0.20 0.00 0.00 0.63 0.00 0.00 28.75 29.45 3kxy h GLU 123 CO 0.00 0.86 -0.01 0.35 -0.73 0.00 0.00 179.01 179.49 3kxy h PHE 124 N 1.10 -0.01 -0.17 0.92 3.57 -1.30 -2.41 116.94 118.64 3kxy h PHE 124 Ca 0.27 -0.00 -0.14 0.00 3.53 0.00 0.00 57.97 61.63 3kxy h PHE 124 Cb 0.10 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 38.84 3kxy h PHE 124 CO 0.01 0.16 -0.49 -1.49 -2.23 0.00 0.00 178.31 174.27 3kxy h TRP 125 N -0.19 0.55 -0.11 0.41 4.06 -1.08 -2.46 115.95 117.14 3kxy h TRP 125 Ca -0.00 -0.18 -0.03 0.00 2.06 0.00 0.00 58.89 60.74 3kxy h TRP 125 Cb 0.19 -0.11 -0.01 0.00 -1.00 0.00 0.00 29.16 28.23 3kxy h TRP 125 CO -0.02 0.86 -0.08 0.37 -3.56 0.00 0.00 178.44 176.01 3kxy h GLN 126 N 0.36 0.16 0.03 0.49 4.15 -0.41 0.47 115.11 120.35 3kxy h GLN 126 Ca 0.02 -0.03 -0.25 0.00 0.77 0.00 0.00 58.65 59.17 3kxy h GLN 126 Cb 0.99 -0.03 -0.03 0.00 0.21 0.00 0.00 27.48 28.63 3kxy h GLN 126 CO 0.09 0.25 -1.24 -0.09 -1.93 0.00 0.00 178.83 175.91 3kxy h ARG 127 N 0.15 0.06 0.00 1.69 9.65 -1.28 -3.41 114.38 121.24 3kxy h ARG 127 Ca 0.03 -0.10 -0.41 0.00 -1.10 0.00 0.00 59.98 58.40 3kxy h ARG 127 Cb 0.24 0.04 -0.07 0.00 -1.39 0.00 0.00 29.97 28.79 3kxy h ARG 127 CO 0.01 0.93 -2.50 -0.11 2.80 0.00 0.00 179.97 181.11 3kxy n LEU 128 N -3.32 2.72 -0.16 3.80 0.00 -0.90 -4.60 117.00 114.54 3kxy n LEU 128 Ca -0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 56.01 55.90 3kxy n LEU 128 Cb 0.98 -0.89 0.04 0.00 0.00 0.00 0.00 43.42 43.56 3kxy n LEU 128 CO 0.48 0.85 0.76 -0.07 0.00 0.00 0.00 177.39 179.41 3kxy h LEU 129 N -0.25 -0.48 -1.00 -1.96 3.38 -0.30 -2.09 115.31 112.60 3kxy h LEU 129 Ca -0.61 0.15 0.26 0.00 0.09 0.00 0.00 57.88 57.77 3kxy h LEU 129 Cb 1.83 0.32 -0.13 0.00 0.09 0.00 0.00 40.66 42.77 3kxy h LEU 129 CO -0.18 -0.17 0.58 -0.65 0.09 0.00 0.00 178.44 178.12 3kxy h PRO 130 N -0.00 0.52 -2.37 1.13 0.11 -1.79 -2.91 132.00 126.69 3kxy h PRO 130 Ca 0.24 -0.03 -0.60 0.00 0.11 0.00 0.00 66.00 65.72 3kxy h PRO 130 Cb 0.38 -0.12 -0.42 0.00 0.11 0.00 0.00 31.00 30.95 3kxy h PRO 130 CO -0.53 0.35 -0.64 0.00 -0.21 0.00 0.00 178.00 176.97 3kxy s ALA 132 N -2.11 -1.13 0.00 0.00 0.00 -1.10 -4.95 121.76 112.47 3kxy s ALA 132 Ca 0.36 1.52 0.00 0.00 0.00 0.00 0.00 51.96 53.84 3kxy s ALA 132 Cb 0.11 -1.22 0.00 0.00 0.00 0.00 0.00 23.12 22.00 3kxy s ALA 132 CO -0.06 -0.63 0.00 0.45 0.00 0.00 0.00 175.76 175.53