#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxy n ASP 2 N 0.00 0.44 -0.16 6.12 5.68 -1.26 -4.88 116.55 122.49 3kxy n ASP 2 Ca 0.00 -1.56 -0.05 0.00 -0.50 0.00 0.00 54.79 52.69 3kxy n ASP 2 Cb 0.00 -0.66 0.14 0.00 -1.14 0.00 0.00 41.12 39.46 3kxy n ASP 2 CO 0.00 0.00 0.00 0.25 -1.33 0.00 0.00 177.20 176.12 3kxy h LEU 3 N 0.00 0.87 -0.67 -2.12 5.85 -1.99 -2.22 115.31 115.03 3kxy h LEU 3 Ca -0.29 -0.18 0.02 0.00 0.84 0.00 0.00 57.88 58.26 3kxy h LEU 3 Cb 0.90 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.67 3kxy h LEU 3 CO 0.24 0.87 0.42 0.74 -0.34 0.00 0.00 178.44 180.38 3kxy h THR 4 N 0.87 1.11 -0.59 1.05 2.02 -1.97 -0.80 112.91 114.61 3kxy h THR 4 Ca 0.18 -0.29 -0.09 0.00 0.77 0.00 0.00 66.41 66.98 3kxy h THR 4 Cb 0.37 0.20 -0.02 0.00 -1.74 0.00 0.00 68.15 66.96 3kxy h THR 4 CO 0.01 0.15 -0.00 -1.28 0.37 0.00 0.00 175.52 174.77 3kxy h SER 5 N 0.84 1.00 -0.14 4.18 0.87 -1.86 -0.59 113.55 117.86 3kxy h SER 5 Ca 0.26 -0.28 -0.00 0.00 -1.23 0.00 0.00 61.79 60.54 3kxy h SER 5 Cb -0.02 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 61.67 3kxy h SER 5 CO -0.09 1.06 0.07 0.11 -0.53 0.00 0.00 176.83 177.45 3kxy h LYS 6 N 0.94 0.19 -0.75 2.24 1.57 -0.93 -1.93 116.57 117.91 3kxy h LYS 6 Ca 0.17 -0.02 -0.05 0.00 -1.87 0.00 0.00 60.65 58.87 3kxy h LYS 6 Cb 0.55 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.79 3kxy h LYS 6 CO 0.03 0.22 0.27 0.28 -0.57 0.00 0.00 179.45 179.68 3kxy h VAL 7 N 0.11 1.26 -0.66 0.50 2.07 -1.04 -2.03 116.25 116.47 3kxy h VAL 7 Ca 0.05 -0.85 0.00 0.00 0.82 0.00 0.00 66.70 66.72 3kxy h VAL 7 Cb 0.09 0.40 -0.03 0.00 -1.52 0.00 0.00 31.29 30.23 3kxy h VAL 7 CO -0.01 0.34 0.43 0.78 0.02 0.00 0.00 177.57 179.13 3kxy h ASN 8 N 1.10 0.76 -0.28 0.57 2.35 -0.92 0.74 115.58 119.89 3kxy h ASN 8 Ca 0.25 -0.02 -0.18 0.00 -0.55 0.00 0.00 56.30 55.80 3kxy h ASN 8 Cb 0.26 -0.19 0.00 0.00 0.05 0.00 0.00 38.32 38.44 3kxy h ASN 8 CO -0.01 0.56 -0.51 -0.09 -1.65 0.00 0.00 177.43 175.73 3kxy h ARG 9 N 0.90 0.85 -0.70 0.81 2.43 -1.06 -1.07 114.38 116.53 3kxy h ARG 9 Ca 0.24 -0.53 0.02 0.00 -0.81 0.00 0.00 59.98 58.90 3kxy h ARG 9 Cb -0.09 0.06 -0.04 0.00 -0.42 0.00 0.00 29.97 29.48 3kxy h ARG 9 CO -0.05 1.17 0.45 1.25 -1.51 0.00 0.00 179.97 181.28 3kxy h LEU 10 N 0.62 0.76 -1.03 3.80 6.46 -0.76 -0.27 115.31 124.89 3kxy h LEU 10 Ca 0.02 -0.01 -0.08 0.00 -0.12 0.00 0.00 57.88 57.69 3kxy h LEU 10 Cb 1.12 -0.18 -0.02 0.00 -0.73 0.00 0.00 40.66 40.85 3kxy h LEU 10 CO 0.11 0.54 -0.17 -0.07 -0.62 0.00 0.00 178.44 178.24 3kxy h LEU 11 N 0.90 0.48 -0.33 2.25 3.38 -0.78 -1.02 115.31 120.20 3kxy h LEU 11 Ca 0.27 -0.14 -0.06 0.00 0.09 0.00 0.00 57.88 58.04 3kxy h LEU 11 Cb -0.05 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.56 3kxy h LEU 11 CO -0.08 0.68 -0.04 0.00 0.09 0.00 0.00 178.44 179.09 3kxy h ALA 12 N 1.37 0.45 -0.52 1.53 0.00 -0.39 0.19 119.26 121.90 3kxy h ALA 12 Ca 0.08 -0.27 -0.04 0.00 0.00 0.00 0.00 54.91 54.68 3kxy h ALA 12 Cb 0.56 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.21 3kxy h ALA 12 CO 0.04 0.25 0.16 1.49 0.00 0.00 0.00 179.25 181.18 3kxy h GLU 13 N 0.40 0.81 -0.72 0.00 4.81 -0.92 -1.74 114.58 117.21 3kxy h GLU 13 Ca 0.09 -0.18 -0.06 0.00 -0.13 0.00 0.00 59.36 59.08 3kxy h GLU 13 Cb 0.51 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.75 3kxy h GLU 13 CO 0.02 0.75 0.21 0.35 -0.73 0.00 0.00 179.01 179.61 3kxy h PHE 14 N 0.71 1.19 -0.79 0.92 3.57 -1.09 -2.51 116.94 118.94 3kxy h PHE 14 Ca 0.17 -0.13 0.01 0.00 3.53 0.00 0.00 57.97 61.54 3kxy h PHE 14 Cb 0.29 -0.34 -0.04 0.00 2.79 0.00 0.00 35.95 38.65 3kxy h PHE 14 CO 0.02 0.95 0.52 0.00 -2.23 0.00 0.00 178.31 177.57 3kxy h ALA 15 N 1.10 1.01 0.00 2.41 0.00 -0.36 -2.10 119.26 121.32 3kxy h ALA 15 Ca 0.23 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 3kxy h ALA 15 Cb 0.34 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 3kxy h ALA 15 CO -0.00 0.42 -0.28 0.78 0.00 0.00 0.00 179.25 180.17 3kxy h GLY 16 N 1.08 0.00 0.83 0.00 0.00 -1.09 0.13 103.07 104.02 3kxy h GLY 16 Ca 0.29 0.00 -0.16 0.00 0.00 0.00 0.00 47.33 47.46 3kxy h GLY 16 CO -0.06 0.00 -0.60 3.21 0.00 0.00 0.00 176.54 179.09 3kxy h ARG 17 N 0.00 0.45 0.00 4.80 3.08 -0.96 -3.30 114.38 118.46 3kxy h ARG 17 Ca -0.00 -0.45 -0.03 0.00 0.07 0.00 0.00 59.98 59.57 3kxy h ARG 17 Cb 0.55 0.12 -0.00 0.00 0.08 0.00 0.00 29.97 30.71 3kxy h ARG 17 CO 0.04 1.10 -0.15 -0.84 -1.07 0.00 0.00 179.97 179.05 3kxy h ILE 18 N -0.02 0.22 0.00 2.04 3.07 -1.36 -3.47 117.51 117.98 3kxy h ILE 18 Ca -0.07 -1.31 0.00 0.00 1.55 0.00 0.00 64.86 65.03 3kxy h ILE 18 Cb 1.29 2.10 0.00 0.00 -0.27 0.00 0.00 36.82 39.94 3kxy h ILE 18 CO 0.12 0.12 0.00 0.61 -1.05 0.00 0.00 178.15 177.95 3kxy n GLY 19 N 1.13 1.33 3.85 0.16 0.00 -0.55 -5.11 105.19 106.01 3kxy n GLY 19 Ca 0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 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 4.21 0.23 0.99 1.43 -0.07 -4.99 118.68 120.47 3kxy s LEU 20 Ca 0.00 1.13 -0.07 0.00 -1.03 0.00 0.00 54.13 54.16 3kxy s LEU 20 Cb 0.00 -3.67 0.21 0.00 0.03 0.00 0.00 46.19 42.76 3kxy s LEU 20 CO 0.00 -0.05 1.86 -0.65 0.23 0.00 0.00 176.35 177.74 3kxy h PRO 21 N 2.86 1.26 -2.85 1.29 0.11 -1.99 -3.36 132.00 129.32 3kxy h PRO 21 Ca -0.48 -0.15 0.02 0.00 0.11 0.00 0.00 66.00 65.51 3kxy h PRO 21 Cb 1.18 -0.25 -0.12 0.00 0.11 0.00 0.00 31.00 31.93 3kxy h PRO 21 CO 0.67 0.92 0.27 -1.54 -0.21 0.00 0.00 178.00 178.11 3kxy s SER 22 N -6.23 -0.48 -0.28 -2.05 1.04 -1.26 -4.92 113.70 99.52 3kxy s SER 22 Ca -0.13 -0.09 -0.01 0.00 0.48 0.00 0.00 55.95 56.20 3kxy s SER 22 Cb 0.17 0.57 0.17 0.00 0.10 0.00 0.00 66.02 67.03 3kxy s SER 22 CO 0.83 -0.95 0.53 -0.22 0.98 0.00 0.00 173.24 174.40 3kxy s LEU 23 N -2.73 -1.16 0.04 2.42 2.96 -1.26 -4.98 118.68 113.97 3kxy s LEU 23 Ca 0.03 0.60 -0.00 0.00 -0.22 0.00 0.00 54.13 54.54 3kxy s LEU 23 Cb -0.02 1.81 -0.03 0.00 0.50 0.00 0.00 46.19 48.45 3kxy s LEU 23 CO -0.09 -0.28 -0.04 -0.94 -1.32 0.00 0.00 176.35 173.68 3kxy s SER 24 N 2.75 0.48 0.30 3.68 1.04 -1.26 -3.53 113.70 117.17 3kxy s SER 24 Ca 0.17 -0.80 -0.28 0.00 0.48 0.00 0.00 55.95 55.52 3kxy s SER 24 Cb -0.15 0.15 -0.09 0.00 0.10 0.00 0.00 66.02 66.02 3kxy s SER 24 CO -0.20 -0.46 1.08 -0.76 0.98 0.00 0.00 173.24 173.89 3kxy s LEU 25 N -2.33 4.48 0.00 2.42 1.43 -1.26 -4.73 118.68 118.68 3kxy s LEU 25 Ca -0.02 2.22 0.00 0.00 -1.03 0.00 0.00 54.13 55.30 3kxy s LEU 25 Cb 0.00 -3.73 0.00 0.00 0.03 0.00 0.00 46.19 42.49 3kxy s LEU 25 CO -0.06 -0.20 0.00 -0.90 0.23 0.00 0.00 176.35 175.42 3kxy n ASP 26 N 0.95 0.00 -0.21 2.29 5.68 -0.49 -4.79 116.55 119.99 3kxy n ASP 26 Ca 0.00 -0.82 0.00 0.00 -0.50 0.00 0.00 54.79 53.47 3kxy n ASP 26 Cb 0.46 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.44 3kxy n ASP 26 CO 0.00 0.00 0.00 -1.84 -1.33 0.00 0.00 177.20 174.03 3kxy n GLU 27 N -0.82 0.97 -0.11 0.11 0.00 -1.26 -3.90 120.64 115.63 3kxy n GLU 27 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 57.16 57.03 3kxy n GLU 27 Cb 0.00 -1.20 -0.13 0.00 0.00 0.00 0.00 31.44 30.11 3kxy n GLU 27 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 3kxy n GLU 28 N -0.28 0.74 -4.30 3.44 -0.58 -1.26 -4.95 120.64 113.44 3kxy n GLU 28 Ca 0.00 0.07 -0.33 0.00 -0.42 0.00 0.00 57.16 56.48 3kxy n GLU 28 Cb 0.10 -1.49 -0.16 0.00 -0.57 0.00 0.00 31.44 29.32 3kxy n GLU 28 CO 0.00 0.00 0.00 0.20 -0.48 0.00 0.00 177.13 176.85 3kxy s GLY 29 N -5.89 1.41 0.18 0.62 0.00 -1.26 -5.00 107.32 97.37 3kxy s GLY 29 Ca -0.22 -1.16 0.03 0.00 0.00 0.00 0.00 44.72 43.37 3kxy s GLY 29 CO 0.67 0.18 -0.03 1.06 0.00 0.00 0.00 173.10 174.97 3kxy s MET 30 N 1.12 1.14 -0.04 2.90 -1.94 -1.25 -3.11 119.30 118.12 3kxy s MET 30 Ca 0.01 -1.54 -0.10 0.00 -1.71 0.00 0.00 55.69 52.35 3kxy s MET 30 Cb -0.14 -0.46 0.02 0.00 2.01 0.00 0.00 34.83 36.25 3kxy s MET 30 CO -0.08 -0.05 0.23 0.00 -0.01 0.00 0.00 175.02 175.11 3kxy s ALA 31 N -3.49 -0.56 -0.01 3.03 0.00 -0.90 -1.39 121.76 118.44 3kxy s ALA 31 Ca 0.22 0.32 0.04 0.00 0.00 0.00 0.00 51.96 52.54 3kxy s ALA 31 Cb 0.05 -0.11 -0.01 0.00 0.00 0.00 0.00 23.12 23.05 3kxy s ALA 31 CO 0.04 -0.18 -0.13 0.45 0.00 0.00 0.00 175.76 175.93 3kxy s SER 32 N -0.76 1.51 0.19 0.00 0.15 -1.26 -0.28 113.70 113.25 3kxy s SER 32 Ca -0.08 -0.23 0.07 0.00 0.70 0.00 0.00 55.95 56.40 3kxy s SER 32 Cb -0.05 -0.18 -0.05 0.00 -1.71 0.00 0.00 66.02 64.04 3kxy s SER 32 CO 0.02 0.16 -0.13 -0.76 1.20 0.00 0.00 173.24 173.72 3kxy s LEU 33 N -0.28 2.55 -0.11 3.45 1.43 0.67 -4.98 118.68 121.40 3kxy s LEU 33 Ca 0.05 -1.02 -0.00 0.00 -1.03 0.00 0.00 54.13 52.12 3kxy s LEU 33 Cb -0.05 -0.59 0.02 0.00 0.03 0.00 0.00 46.19 45.60 3kxy s LEU 33 CO -0.00 -0.21 -0.07 -0.22 0.23 0.00 0.00 176.35 176.07 3kxy s LEU 34 N -3.28 1.16 -0.23 1.79 2.96 -1.26 -0.42 118.68 119.40 3kxy s LEU 34 Ca 0.21 -0.28 -0.08 0.00 -0.22 0.00 0.00 54.13 53.76 3kxy s LEU 34 Cb 0.00 -0.80 -0.04 0.00 0.50 0.00 0.00 46.19 45.85 3kxy s LEU 34 CO 0.05 -0.12 0.08 -0.36 -1.32 0.00 0.00 176.35 174.69 3kxy s PHE 35 N 1.66 3.15 -1.72 5.38 0.40 0.17 -4.43 117.98 122.60 3kxy s PHE 35 Ca 0.04 -0.18 0.00 0.00 -0.60 0.00 0.00 56.93 56.19 3kxy s PHE 35 Cb -0.13 -2.21 0.00 0.00 0.51 0.00 0.00 43.02 41.20 3kxy s PHE 35 CO -0.07 -0.16 0.00 -0.25 0.70 0.00 0.00 175.22 175.44 3kxy n ASP 36 N 4.48 -5.52 -1.04 1.36 8.00 -1.26 -1.28 116.55 121.30 3kxy n ASP 36 Ca -0.16 0.06 -0.13 0.00 0.71 0.00 0.00 54.79 55.28 3kxy n ASP 36 Cb 0.52 -4.59 -0.05 0.00 -0.02 0.00 0.00 41.12 36.98 3kxy n ASP 36 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3kxy n GLU 37 N -2.79 -1.60 0.08 -1.24 1.02 -1.26 -4.68 120.64 110.16 3kxy n GLU 37 Ca -0.22 0.89 0.00 0.00 -0.02 0.00 0.00 57.16 57.81 3kxy n GLU 37 Cb 0.67 -5.22 0.00 0.00 -0.02 0.00 0.00 31.44 26.87 3kxy n GLU 37 CO 0.00 0.00 0.00 0.94 1.18 0.00 0.00 177.13 179.25 3kxy n GLN 38 N -1.21 0.00 -3.27 3.49 -0.06 -0.77 -5.05 117.38 110.52 3kxy n GLN 38 Ca -0.13 0.00 -0.40 0.00 -2.00 0.00 0.00 57.00 54.47 3kxy n GLN 38 Cb 0.56 -0.25 -0.08 0.00 -4.06 0.00 0.00 30.24 26.41 3kxy n GLN 38 CO 0.00 0.00 0.00 0.08 -0.20 0.00 0.00 177.06 176.94 3kxy s VAL 39 N -1.87 5.07 0.04 1.69 1.01 -0.40 -4.89 120.40 121.04 3kxy s VAL 39 Ca 0.00 0.58 -0.12 0.00 0.00 0.00 0.00 61.98 62.45 3kxy s VAL 39 Cb 0.00 -3.86 -0.06 0.00 0.00 0.00 0.00 36.38 32.46 3kxy s VAL 39 CO 0.00 -0.03 0.39 -0.83 0.00 0.00 0.00 175.10 174.63 3kxy s GLY 40 N 1.66 2.39 0.00 4.51 0.00 -1.26 0.43 107.32 115.04 3kxy s GLY 40 Ca 0.19 -0.33 0.05 0.00 0.00 0.00 0.00 44.72 44.62 3kxy s GLY 40 CO 0.11 -0.05 -0.15 0.14 0.00 0.00 0.00 173.10 173.15 3kxy s VAL 41 N -1.25 1.16 -0.06 1.40 1.01 0.44 -1.10 120.40 121.99 3kxy s VAL 41 Ca 0.28 -0.72 0.02 0.00 0.00 0.00 0.00 61.98 61.56 3kxy s VAL 41 Cb -0.15 -0.99 0.02 0.00 0.00 0.00 0.00 36.38 35.26 3kxy s VAL 41 CO 0.15 0.25 -0.09 -0.89 0.00 0.00 0.00 175.10 174.52 3kxy s THR 42 N -0.47 0.93 -0.17 3.92 2.01 0.96 -0.24 115.64 122.59 3kxy s THR 42 Ca 0.05 -0.35 -0.07 0.00 0.31 0.00 0.00 61.69 61.63 3kxy s THR 42 Cb -0.06 -0.89 -0.04 0.00 0.01 0.00 0.00 72.50 71.52 3kxy s THR 42 CO -0.00 0.32 0.08 -0.76 -0.69 0.00 0.00 174.62 173.56 3kxy s LEU 43 N 0.86 3.93 -0.24 4.42 1.43 0.61 -1.24 118.68 128.45 3kxy s LEU 43 Ca -0.11 0.17 -0.01 0.00 -1.03 0.00 0.00 54.13 53.14 3kxy s LEU 43 Cb -0.15 -1.98 0.07 0.00 0.03 0.00 0.00 46.19 44.16 3kxy s LEU 43 CO 0.01 0.23 0.04 -0.76 0.23 0.00 0.00 176.35 176.11 3kxy s LEU 44 N 0.02 1.81 -0.27 1.79 1.02 -0.32 -2.12 118.68 120.61 3kxy s LEU 44 Ca 0.07 -1.17 -0.27 0.00 0.02 0.00 0.00 54.13 52.77 3kxy s LEU 44 Cb -0.12 -0.80 0.01 0.00 0.02 0.00 0.00 46.19 45.30 3kxy s LEU 44 CO 0.01 -0.33 0.97 -0.22 0.02 0.00 0.00 176.35 176.79 3kxy s LEU 45 N 1.69 4.05 -1.05 1.79 2.96 -1.18 -0.61 118.68 126.32 3kxy s LEU 45 Ca 0.02 1.11 -0.13 0.00 -0.22 0.00 0.00 54.13 54.91 3kxy s LEU 45 Cb -0.17 -3.40 0.21 0.00 0.50 0.00 0.00 46.19 43.33 3kxy s LEU 45 CO -0.14 -0.69 1.14 -0.76 -1.32 0.00 0.00 176.35 174.58 3kxy s LEU 46 N 3.21 5.87 0.14 -0.68 1.43 0.82 -4.45 118.68 125.03 3kxy s LEU 46 Ca 0.41 -3.01 -0.22 0.00 -1.03 0.00 0.00 54.13 50.27 3kxy s LEU 46 Cb -0.14 -2.29 0.01 0.00 0.03 0.00 0.00 46.19 43.80 3kxy s LEU 46 CO 0.10 -0.59 1.64 0.00 0.23 0.00 0.00 176.35 177.73 3kxy h ALA 47 N 7.35 -0.11 -0.89 4.21 0.00 -1.94 0.45 119.26 128.34 3kxy h ALA 47 Ca 0.20 0.07 0.06 0.00 0.00 0.00 0.00 54.91 55.24 3kxy h ALA 47 Cb 0.93 0.43 -0.06 0.00 0.00 0.00 0.00 17.79 19.10 3kxy h ALA 47 CO 1.04 -0.65 0.58 1.05 0.00 0.00 0.00 179.25 181.27 3kxy h GLU 48 N -0.23 0.97 -0.02 0.00 9.09 -1.96 -1.75 114.58 120.68 3kxy h GLU 48 Ca 0.12 -0.06 0.00 0.00 0.05 0.00 0.00 59.36 59.47 3kxy h GLU 48 Cb 0.42 -0.22 0.00 0.00 -1.65 0.00 0.00 28.75 27.30 3kxy h GLU 48 CO -0.33 0.64 -0.06 0.54 0.05 0.00 0.00 179.01 179.85 3kxy n ARG 49 N -4.49 1.88 -3.66 1.06 1.74 -0.76 -4.97 116.66 107.46 3kxy n ARG 49 Ca 0.13 -1.39 -0.24 0.00 -0.77 0.00 0.00 57.85 55.58 3kxy n ARG 49 Cb 0.20 -1.47 0.06 0.00 -1.02 0.00 0.00 32.46 30.23 3kxy n ARG 49 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 3kxy n GLU 50 N 0.66 -6.66 -4.20 5.56 1.02 0.15 -4.93 120.64 112.24 3kxy n GLU 50 Ca 0.15 0.74 -0.16 0.00 -0.02 0.00 0.00 57.16 57.87 3kxy n GLU 50 Cb 0.48 -5.68 -0.13 0.00 -0.02 0.00 0.00 31.44 26.09 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 -6.17 0.66 -0.26 3.49 0.52 -1.02 -0.94 118.95 115.24 3kxy s ARG 51 Ca 0.41 -0.62 -0.04 0.00 -0.52 0.00 0.00 55.73 54.96 3kxy s ARG 51 Cb -0.19 -0.57 0.01 0.00 0.52 0.00 0.00 34.95 34.71 3kxy s ARG 51 CO 0.77 0.14 0.00 -1.17 0.02 0.00 0.00 175.30 175.06 3kxy s LEU 52 N -1.05 3.36 0.10 2.53 2.96 0.19 -0.13 118.68 126.64 3kxy s LEU 52 Ca -0.03 -0.65 -0.17 0.00 -0.22 0.00 0.00 54.13 53.06 3kxy s LEU 52 Cb -0.07 -1.77 -0.07 0.00 0.50 0.00 0.00 46.19 44.78 3kxy s LEU 52 CO 0.01 -0.12 0.56 -0.76 -1.32 0.00 0.00 176.35 174.71 3kxy s LEU 53 N 1.44 4.46 -0.06 -0.68 1.43 0.22 -0.87 118.68 124.62 3kxy s LEU 53 Ca 0.03 1.19 0.05 0.00 -1.03 0.00 0.00 54.13 54.37 3kxy s LEU 53 Cb -0.16 -3.01 -0.01 0.00 0.03 0.00 0.00 46.19 43.04 3kxy s LEU 53 CO -0.01 0.22 -0.21 -0.76 0.23 0.00 0.00 176.35 175.81 3kxy s LEU 54 N -1.40 1.99 -0.05 1.79 1.02 0.13 -1.18 118.68 120.98 3kxy s LEU 54 Ca 0.32 -0.45 -0.00 0.00 0.02 0.00 0.00 54.13 54.02 3kxy s LEU 54 Cb -0.18 -1.20 0.03 0.00 0.02 0.00 0.00 46.19 44.86 3kxy s LEU 54 CO 0.19 0.19 -0.01 -1.61 0.02 0.00 0.00 176.35 175.13 3kxy s GLU 55 N 0.01 0.53 -0.01 1.70 2.02 -0.38 -1.05 118.70 121.52 3kxy s GLU 55 Ca -0.06 0.06 0.07 0.00 0.02 0.00 0.00 54.97 55.07 3kxy s GLU 55 Cb -0.13 -0.77 -0.02 0.00 0.10 0.00 0.00 34.13 33.31 3kxy s GLU 55 CO 0.04 -0.20 -0.24 0.00 0.02 0.00 0.00 175.26 174.88 3kxy s ALA 56 N 1.44 1.99 -0.07 5.21 0.00 -0.86 -0.03 121.76 129.44 3kxy s ALA 56 Ca -0.03 -1.04 -0.29 0.00 0.00 0.00 0.00 51.96 50.60 3kxy s ALA 56 Cb -0.13 -0.50 -0.02 0.00 0.00 0.00 0.00 23.12 22.47 3kxy s ALA 56 CO -0.03 0.49 0.96 -0.51 0.00 0.00 0.00 175.76 176.67 3kxy s ASP 57 N -0.60 7.24 -0.17 0.00 1.01 -0.26 -1.35 116.67 122.53 3kxy s ASP 57 Ca 0.09 1.51 -0.16 0.00 0.71 0.00 0.00 52.55 54.70 3kxy s ASP 57 Cb -0.09 -2.54 -0.05 0.00 1.01 0.00 0.00 42.92 41.24 3kxy s ASP 57 CO -0.01 -0.36 -0.31 0.52 0.21 0.00 0.00 175.17 175.23 3kxy n VAL 58 N 4.30 1.48 -3.48 -1.27 0.31 -0.13 -4.42 118.33 115.12 3kxy n VAL 58 Ca 0.07 0.15 -0.15 0.00 -0.01 0.00 0.00 64.34 64.40 3kxy n VAL 58 Cb 0.50 -2.35 -0.04 0.00 -0.91 0.00 0.00 33.84 31.03 3kxy n VAL 58 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3kxy s VAL 59 N -2.76 0.00 0.22 2.52 0.11 -1.24 -4.36 120.40 114.88 3kxy s VAL 59 Ca -0.26 -0.02 -0.13 0.00 -2.93 0.00 0.00 61.98 58.64 3kxy s VAL 59 Cb 0.04 -1.00 -0.08 0.00 -1.53 0.00 0.00 36.38 33.81 3kxy s VAL 59 CO 0.38 -0.01 0.60 -0.83 -3.33 0.00 0.00 175.10 171.92 3kxy s GLY 60 N -1.98 2.39 0.30 6.54 0.00 -1.26 -0.71 107.32 112.60 3kxy s GLY 60 Ca -0.05 -0.12 0.24 0.00 0.00 0.00 0.00 44.72 44.79 3kxy s GLY 60 CO -0.02 0.11 1.72 1.19 0.00 0.00 0.00 173.10 176.10 3kxy h ILE 61 N 2.35 0.00 0.00 0.90 2.10 -1.21 -2.73 117.51 118.92 3kxy h ILE 61 Ca -0.48 -0.16 0.00 0.00 1.08 0.00 0.00 64.86 65.30 3kxy h ILE 61 Cb 1.18 0.83 0.00 0.00 -1.09 0.00 0.00 36.82 37.74 3kxy h ILE 61 CO 0.67 0.00 0.00 -0.90 -1.08 0.00 0.00 178.15 176.84 3kxy n ASP 62 N -2.29 0.74 -0.11 2.19 5.75 -1.26 -2.79 116.55 118.77 3kxy n ASP 62 Ca 0.01 0.66 0.04 0.00 -0.01 0.00 0.00 54.79 55.49 3kxy n ASP 62 Cb 0.17 -0.82 0.07 0.00 -1.03 0.00 0.00 41.12 39.51 3kxy n ASP 62 CO 0.00 0.00 0.00 1.33 -0.11 0.00 0.00 177.20 178.42 3kxy n VAL 63 N -2.29 1.39 -3.85 2.12 0.24 -1.03 -5.02 118.33 109.89 3kxy n VAL 63 Ca 0.03 -1.51 -0.37 0.00 -2.04 0.00 0.00 64.34 60.45 3kxy n VAL 63 Cb 0.27 0.19 -0.06 0.00 -1.47 0.00 0.00 33.84 32.77 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 -1.78 4.40 0.00 1.34 1.43 -1.12 -1.04 118.68 121.91 3kxy s LEU 64 Ca 0.15 0.51 -0.04 0.00 -1.03 0.00 0.00 54.13 53.72 3kxy s LEU 64 Cb 0.13 -2.11 0.06 0.00 0.03 0.00 0.00 46.19 44.29 3kxy s LEU 64 CO 0.03 0.40 0.30 0.61 0.23 0.00 0.00 176.35 177.92 3kxy n GLY 65 N 1.97 -1.57 3.82 -3.19 0.00 -1.26 -4.85 105.19 100.11 3kxy n GLY 65 Ca -0.19 -1.62 -0.33 0.00 0.00 0.00 0.00 46.02 43.88 3kxy n GLY 65 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3kxy s GLU 66 N -3.66 3.68 -1.24 1.61 2.56 -1.26 -4.12 118.70 116.26 3kxy s GLU 66 Ca 0.18 1.15 -0.04 0.00 0.00 0.00 0.00 54.97 56.25 3kxy s GLU 66 Cb -0.01 -2.09 -0.01 0.00 2.00 0.00 0.00 34.13 34.02 3kxy s GLU 66 CO 0.13 -0.51 0.76 0.41 -0.56 0.00 0.00 175.26 175.49 3kxy n GLY 67 N -1.02 -0.52 0.08 -1.50 0.00 -1.26 -4.92 105.19 96.06 3kxy n GLY 67 Ca 0.08 0.24 -0.08 0.00 0.00 0.00 0.00 46.02 46.26 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 -4.11 1.13 0.29 -0.61 0.13 -1.26 -4.30 119.36 110.63 3kxy n ILE 68 Ca -0.24 -0.72 0.14 0.00 -1.10 0.00 0.00 62.75 60.83 3kxy n ILE 68 Cb 0.66 -0.51 0.39 0.00 -0.84 0.00 0.00 39.64 39.33 3kxy n ILE 68 CO 0.00 0.00 0.00 -0.26 2.80 0.00 0.00 176.55 179.09 3kxy h PHE 69 N 0.00 0.00 -0.13 9.51 0.04 -1.91 -2.93 116.94 121.52 3kxy h PHE 69 Ca -0.45 0.00 -0.22 0.00 2.80 0.00 0.00 57.97 60.10 3kxy h PHE 69 Cb 2.01 0.00 0.01 0.00 2.20 0.00 0.00 35.95 40.16 3kxy h PHE 69 CO 0.00 0.00 -0.79 -0.09 -0.60 0.00 0.00 178.31 176.83 3kxy h ARG 70 N 0.00 0.72 -0.22 1.51 2.43 -1.98 -2.24 114.38 114.61 3kxy h ARG 70 Ca 0.00 -0.60 -0.10 0.00 -0.81 0.00 0.00 59.98 58.46 3kxy h ARG 70 Cb 0.77 0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 30.43 3kxy h ARG 70 CO 0.00 1.21 -0.31 1.96 -1.51 0.00 0.00 179.97 181.32 3kxy h GLN 71 N 0.49 0.45 0.00 0.20 4.20 -1.73 -2.65 115.11 116.07 3kxy h GLN 71 Ca -0.05 -0.19 -0.10 0.00 0.06 0.00 0.00 58.65 58.36 3kxy h GLN 71 Cb 1.41 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 29.16 3kxy h GLN 71 CO 0.16 0.71 -0.50 -0.07 -0.67 0.00 0.00 178.83 178.46 3kxy h LEU 72 N 0.39 0.00 -0.56 1.46 3.38 -1.45 -1.52 115.31 117.01 3kxy h LEU 72 Ca 0.05 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.86 3kxy h LEU 72 Cb 0.74 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.48 3kxy h LEU 72 CO 0.06 0.50 -0.71 0.00 0.09 0.00 0.00 178.44 178.38 3kxy h ALA 73 N 1.50 0.79 -0.14 1.53 0.00 -1.17 -1.91 119.26 119.85 3kxy h ALA 73 Ca -0.00 -0.63 -0.09 0.00 0.00 0.00 0.00 54.91 54.18 3kxy h ALA 73 Cb 0.93 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.63 3kxy h ALA 73 CO 0.06 0.84 -0.28 0.77 0.00 0.00 0.00 179.25 180.65 3kxy h SER 74 N 0.07 0.49 -0.90 0.00 0.02 -1.21 -3.11 113.55 108.91 3kxy h SER 74 Ca -0.01 -0.55 0.06 0.00 -0.84 0.00 0.00 61.79 60.45 3kxy h SER 74 Cb 1.25 -0.14 -0.06 0.00 0.14 0.00 0.00 62.40 63.59 3kxy h SER 74 CO 0.10 0.95 0.59 0.15 -1.14 0.00 0.00 176.83 177.48 3kxy h PHE 75 N 0.05 1.04 0.00 3.45 3.04 -1.22 -1.42 116.94 121.88 3kxy h PHE 75 Ca 0.01 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 61.96 3kxy h PHE 75 Cb 0.87 -0.34 -0.00 0.00 2.56 0.00 0.00 35.95 39.03 3kxy h PHE 75 CO 0.10 0.55 -0.09 -0.91 -2.02 0.00 0.00 178.31 175.94 3kxy h ASN 76 N 1.03 0.00 0.09 0.41 2.35 -1.30 -1.03 115.58 117.14 3kxy h ASN 76 Ca 0.38 0.00 -0.09 0.00 -0.55 0.00 0.00 56.30 56.04 3kxy h ASN 76 Cb 0.18 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.54 3kxy h ASN 76 CO -0.14 0.09 -0.31 -0.09 -1.65 0.00 0.00 177.43 175.33 3kxy h ARG 77 N 0.00 0.34 -0.57 0.81 2.43 -1.19 -3.04 114.38 113.15 3kxy h ARG 77 Ca -0.00 -0.13 -0.37 0.00 -0.81 0.00 0.00 59.98 58.67 3kxy h ARG 77 Cb 0.27 -0.02 -0.23 0.00 -0.42 0.00 0.00 29.97 29.58 3kxy h ARG 77 CO 0.01 0.61 -0.13 0.72 -1.51 0.00 0.00 179.97 179.68 3kxy n HIS 78 N -4.10 1.90 0.25 2.20 8.25 -0.47 -4.73 115.22 118.52 3kxy n HIS 78 Ca -0.01 -2.01 0.10 0.00 -0.26 0.00 0.00 57.72 55.54 3kxy n HIS 78 Cb 0.42 -0.61 0.63 0.00 1.12 0.00 0.00 29.99 31.55 3kxy n HIS 78 CO 0.00 0.00 0.00 0.11 0.64 0.00 0.00 176.34 177.09 3kxy h TRP 79 N 1.48 0.00 0.00 4.41 0.09 -1.23 -2.72 115.95 117.98 3kxy h TRP 79 Ca 0.33 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.31 3kxy h TRP 79 Cb 1.51 0.00 0.00 0.00 0.08 0.00 0.00 29.16 30.75 3kxy h TRP 79 CO 1.07 0.16 0.00 -2.39 0.09 0.00 0.00 178.44 177.37 3kxy n HIS 80 N -3.81 0.60 0.35 0.12 1.44 -1.26 -0.79 115.22 111.87 3kxy n HIS 80 Ca -0.02 0.27 0.14 0.00 -2.01 0.00 0.00 57.72 56.11 3kxy n HIS 80 Cb 0.26 -0.94 0.51 0.00 0.12 0.00 0.00 29.99 29.94 3kxy n HIS 80 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 3kxy h ARG 81 N 0.00 0.00 0.00 -1.40 3.08 -1.86 -3.30 114.38 110.91 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 0.17 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.22 3kxy h ARG 81 CO 0.00 0.00 0.00 1.19 -1.07 0.00 0.00 179.97 180.09 3kxy n PHE 82 N -2.72 0.00 -3.63 3.04 3.72 -0.50 -5.01 117.46 112.36 3kxy n PHE 82 Ca 0.02 0.00 -0.25 0.00 -0.05 0.00 0.00 57.45 57.18 3kxy n PHE 82 Cb 0.33 0.00 0.07 0.00 -0.94 0.00 0.00 39.48 38.95 3kxy n PHE 82 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 3kxy n ASP 83 N -0.33 -6.22 -3.80 4.37 8.00 0.03 -5.00 116.55 113.59 3kxy n ASP 83 Ca 0.00 -0.56 -0.13 0.00 0.71 0.00 0.00 54.79 54.81 3kxy n ASP 83 Cb 0.03 -4.92 -0.12 0.00 -0.02 0.00 0.00 41.12 36.09 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 -7.31 1.22 0.05 0.64 1.43 -1.16 -4.67 118.68 108.88 3kxy s LEU 84 Ca 0.59 0.40 0.01 0.00 -1.03 0.00 0.00 54.13 54.10 3kxy s LEU 84 Cb -0.27 0.71 -0.03 0.00 0.03 0.00 0.00 46.19 46.63 3kxy s LEU 84 CO 0.74 -0.08 -0.05 -1.38 0.23 0.00 0.00 176.35 175.81 3kxy s HIS 85 N 0.06 0.59 0.21 0.29 -3.43 -1.09 -4.61 115.29 107.31 3kxy s HIS 85 Ca -0.00 -0.77 -0.12 0.00 -0.80 0.00 0.00 55.06 53.36 3kxy s HIS 85 Cb -0.02 -0.38 -0.07 0.00 -1.43 0.00 0.00 32.58 30.68 3kxy s HIS 85 CO 0.00 -0.21 0.58 -0.06 -2.00 0.00 0.00 174.74 173.06 3kxy s PHE 86 N -2.67 3.49 0.19 0.38 0.08 -1.26 -0.54 117.98 117.65 3kxy s PHE 86 Ca -0.01 1.01 0.04 0.00 0.12 0.00 0.00 56.93 58.09 3kxy s PHE 86 Cb -0.01 -2.35 -0.02 0.00 -0.57 0.00 0.00 43.02 40.07 3kxy s PHE 86 CO -0.04 0.31 0.17 0.41 -0.10 0.00 0.00 175.22 175.96 3kxy n GLY 87 N 0.21 3.36 3.10 4.36 0.00 0.38 -4.95 105.19 111.64 3kxy n GLY 87 Ca -0.01 -1.78 -0.12 0.00 0.00 0.00 0.00 46.02 44.11 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 -2.82 -0.38 -0.49 1.61 5.36 -1.26 -1.19 117.98 118.82 3kxy s PHE 88 Ca 0.22 0.87 -0.16 0.00 -0.96 0.00 0.00 56.93 56.90 3kxy s PHE 88 Cb 0.01 0.09 0.07 0.00 -0.34 0.00 0.00 43.02 42.85 3kxy s PHE 88 CO 0.16 -0.25 0.46 0.34 -1.46 0.00 0.00 175.22 174.48 3kxy s ASP 89 N 1.20 6.17 0.60 6.13 -1.08 -0.73 -4.94 116.67 124.01 3kxy s ASP 89 Ca -0.09 -1.24 0.34 0.00 -0.52 0.00 0.00 52.55 51.05 3kxy s ASP 89 Cb -0.09 -2.21 1.94 0.00 -1.46 0.00 0.00 42.92 41.09 3kxy s ASP 89 CO -0.09 -0.73 2.25 -0.08 0.52 0.00 0.00 175.17 177.05 3kxy h GLU 90 N 8.83 0.00 0.07 4.34 4.57 -1.96 0.13 114.58 130.56 3kxy h GLU 90 Ca -0.28 0.00 -0.20 0.00 -1.18 0.00 0.00 59.36 57.70 3kxy h GLU 90 Cb 1.11 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.69 3kxy h GLU 90 CO 0.91 0.02 -1.00 -0.07 -1.18 0.00 0.00 179.01 177.69 3kxy h LEU 91 N 0.00 0.24 -0.57 1.64 3.38 -1.97 -3.33 115.31 114.70 3kxy h LEU 91 Ca -0.00 -0.83 0.00 0.00 0.09 0.00 0.00 57.88 57.14 3kxy h LEU 91 Cb 0.09 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 40.76 3kxy h LEU 91 CO 0.00 1.43 -0.15 0.35 0.09 0.00 0.00 178.44 180.16 3kxy n THR 92 N -4.19 0.00 -3.27 0.22 -2.24 -1.17 -4.94 114.28 98.69 3kxy n THR 92 Ca -0.21 -0.15 -0.24 0.00 -2.27 0.00 0.00 64.05 61.18 3kxy n THR 92 Cb 0.76 0.32 0.03 0.00 -2.10 0.00 0.00 70.33 69.34 3kxy n THR 92 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kxy n GLY 93 N 1.27 -0.52 3.27 3.38 0.00 0.42 -4.89 105.19 108.12 3kxy n GLY 93 Ca 0.15 0.15 -0.32 0.00 0.00 0.00 0.00 46.02 46.00 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 -5.95 3.16 0.46 1.61 1.02 -1.09 -0.62 119.74 118.33 3kxy s LYS 94 Ca 0.40 -0.81 -0.24 0.00 0.02 0.00 0.00 55.97 55.34 3kxy s LYS 94 Cb -0.19 -2.42 -0.07 0.00 -0.52 0.00 0.00 37.83 34.63 3kxy s LYS 94 CO 0.50 0.18 1.30 0.08 -0.92 0.00 0.00 175.35 176.48 3kxy s VAL 95 N 0.38 2.54 0.05 3.17 1.01 0.11 -1.78 120.40 125.88 3kxy s VAL 95 Ca -0.15 0.44 0.03 0.00 0.00 0.00 0.00 61.98 62.29 3kxy s VAL 95 Cb -0.17 -3.25 -0.03 0.00 0.00 0.00 0.00 36.38 32.94 3kxy s VAL 95 CO 0.07 0.03 -0.08 -1.10 0.00 0.00 0.00 175.10 174.02 3kxy s GLN 96 N -2.52 0.60 -0.07 2.72 -0.21 -0.33 -0.95 119.66 118.89 3kxy s GLN 96 Ca 0.62 -0.85 -0.01 0.00 0.02 0.00 0.00 55.36 55.15 3kxy s GLN 96 Cb -0.37 -0.35 -0.03 0.00 1.00 0.00 0.00 33.01 33.25 3kxy s GLN 96 CO 0.46 0.06 -0.00 -0.51 -2.12 0.00 0.00 175.29 173.18 3kxy s LEU 97 N -1.76 3.54 -0.12 2.90 1.43 -0.46 -0.47 118.68 123.73 3kxy s LEU 97 Ca -0.07 0.11 0.03 0.00 -1.03 0.00 0.00 54.13 53.17 3kxy s LEU 97 Cb -0.08 -1.83 0.00 0.00 0.03 0.00 0.00 46.19 44.31 3kxy s LEU 97 CO 0.00 0.37 -0.22 -0.31 0.23 0.00 0.00 176.35 176.42 3kxy s TYR 98 N -0.90 2.64 0.15 0.29 2.02 0.30 -2.02 117.35 119.83 3kxy s TYR 98 Ca 0.14 -1.15 0.06 0.00 -0.37 0.00 0.00 57.07 55.75 3kxy s TYR 98 Cb -0.11 -1.78 -0.04 0.00 -0.40 0.00 0.00 41.96 39.63 3kxy s TYR 98 CO 0.03 -0.49 -0.14 0.00 -1.57 0.00 0.00 175.55 173.38 3kxy s ALA 99 N 0.59 1.69 0.05 3.71 0.00 -0.21 -2.67 121.76 124.91 3kxy s ALA 99 Ca -0.12 -1.45 -0.05 0.00 0.00 0.00 0.00 51.96 50.34 3kxy s ALA 99 Cb -0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 23.12 22.87 3kxy s ALA 99 CO 0.03 0.07 0.09 1.14 0.00 0.00 0.00 175.76 177.09 3kxy s GLN 100 N -3.15 0.63 -0.07 0.00 -2.07 -1.26 0.18 119.66 113.92 3kxy s GLN 100 Ca 0.15 -0.88 0.00 0.00 -1.82 0.00 0.00 55.36 52.81 3kxy s GLN 100 Cb -0.02 0.24 0.02 0.00 -1.09 0.00 0.00 33.01 32.16 3kxy s GLN 100 CO 0.04 -0.16 -0.04 0.42 -1.32 0.00 0.00 175.29 174.23 3kxy s ILE 101 N -3.08 0.61 0.30 3.63 1.01 -0.05 -4.97 121.20 118.65 3kxy s ILE 101 Ca -0.01 -0.09 -0.29 0.00 0.00 0.00 0.00 60.65 60.26 3kxy s ILE 101 Cb 0.02 -0.67 -0.10 0.00 0.01 0.00 0.00 42.46 41.72 3kxy s ILE 101 CO -0.07 0.27 1.15 -0.76 0.00 0.00 0.00 174.94 175.53 3kxy s LEU 102 N 1.41 4.49 0.40 2.97 1.43 -1.26 -0.64 118.68 127.48 3kxy s LEU 102 Ca -0.03 2.36 0.17 0.00 -1.03 0.00 0.00 54.13 55.61 3kxy s LEU 102 Cb -0.13 -3.67 1.06 0.00 0.03 0.00 0.00 46.19 43.48 3kxy s LEU 102 CO -0.03 -0.27 1.82 0.00 0.23 0.00 0.00 176.35 178.10 3kxy h ALA 103 N 3.61 2.18 -0.42 4.21 0.00 -1.40 0.13 119.26 127.57 3kxy h ALA 103 Ca -0.47 0.04 0.02 0.00 0.00 0.00 0.00 54.91 54.49 3kxy h ALA 103 Cb 1.22 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.97 3kxy h ALA 103 CO 0.66 -0.52 0.28 0.00 0.00 0.00 0.00 179.25 179.68 3kxy h ALA 104 N 1.61 1.77 -0.39 0.00 0.00 -1.91 -2.15 119.26 118.19 3kxy h ALA 104 Ca 0.52 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.41 3kxy h ALA 104 Cb 1.28 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.92 3kxy h ALA 104 CO -0.23 0.19 0.00 1.04 0.00 0.00 0.00 179.25 180.25 3kxy n GLN 105 N -4.48 2.41 -2.30 0.00 3.00 0.33 -4.95 117.38 111.39 3kxy n GLN 105 Ca 0.04 -2.10 -0.40 0.00 -0.01 0.00 0.00 57.00 54.53 3kxy n GLN 105 Cb 0.11 -1.38 -0.03 0.00 0.00 0.00 0.00 30.24 28.94 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 -1.10 3.29 0.28 1.08 2.96 -0.40 -4.81 118.68 119.96 3kxy s LEU 106 Ca 0.31 0.11 0.03 0.00 -0.22 0.00 0.00 54.13 54.36 3kxy s LEU 106 Cb 0.17 -2.73 -0.06 0.00 0.50 0.00 0.00 46.19 44.07 3kxy s LEU 106 CO 0.23 -1.99 0.04 0.42 -1.32 0.00 0.00 176.35 173.73 3kxy s THR 107 N 7.07 1.03 0.16 3.68 -4.23 -1.26 -5.02 115.64 117.07 3kxy s THR 107 Ca 0.53 -2.02 -0.13 0.00 -1.18 0.00 0.00 61.69 58.90 3kxy s THR 107 Cb -0.11 -2.58 0.05 0.00 1.34 0.00 0.00 72.50 71.20 3kxy s THR 107 CO 0.21 -0.13 1.70 0.25 -0.54 0.00 0.00 174.62 176.10 3kxy h LEU 108 N 2.31 0.79 -0.92 4.79 5.85 -1.94 0.12 115.31 126.30 3kxy h LEU 108 Ca -0.39 -0.20 -0.08 0.00 0.84 0.00 0.00 57.88 58.06 3kxy h LEU 108 Cb 1.24 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 42.04 3kxy h LEU 108 CO 0.66 0.77 -0.03 -0.08 -0.34 0.00 0.00 178.44 179.42 3kxy h GLU 109 N 0.76 0.76 -0.06 1.25 4.81 -1.97 -2.14 114.58 117.99 3kxy h GLU 109 Ca 0.18 -0.21 -0.08 0.00 -0.13 0.00 0.00 59.36 59.12 3kxy h GLU 109 Cb 0.25 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.55 3kxy h GLU 109 CO -0.01 0.79 -0.26 0.00 -0.73 0.00 0.00 179.01 178.80 3kxy h PHE 111 N -0.24 -0.36 -0.76 0.00 3.57 -0.68 0.28 116.94 118.75 3kxy h PHE 111 Ca -0.02 0.03 -0.06 0.00 3.53 0.00 0.00 57.97 61.46 3kxy h PHE 111 Cb 0.91 0.20 -0.03 0.00 2.79 0.00 0.00 35.95 39.82 3kxy h PHE 111 CO 0.13 -0.22 0.25 0.93 -2.23 0.00 0.00 178.31 177.18 3kxy h GLU 112 N -0.12 1.17 -0.76 1.11 5.08 -1.46 0.61 114.58 120.20 3kxy h GLU 112 Ca 0.14 -0.24 -0.06 0.00 -1.00 0.00 0.00 59.36 58.20 3kxy h GLU 112 Cb 0.33 -0.17 -0.03 0.00 0.50 0.00 0.00 28.75 29.38 3kxy h GLU 112 CO -0.34 0.98 0.25 0.00 -1.00 0.00 0.00 179.01 178.90 3kxy h ALA 113 N 1.13 1.01 -0.21 3.43 0.00 -0.75 -0.64 119.26 123.22 3kxy h ALA 113 Ca 0.25 -0.22 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 3kxy h ALA 113 Cb 0.29 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 3kxy h ALA 113 CO -0.01 0.67 -0.20 1.15 0.00 0.00 0.00 179.25 180.85 3kxy h THR 114 N 1.12 1.32 -0.25 0.00 2.02 -0.09 -2.57 112.91 114.46 3kxy h THR 114 Ca 0.25 -1.36 -0.02 0.00 0.77 0.00 0.00 66.41 66.04 3kxy h THR 114 Cb 0.29 1.72 -0.01 0.00 -1.74 0.00 0.00 68.15 68.42 3kxy h THR 114 CO -0.01 0.42 0.07 0.25 0.37 0.00 0.00 175.52 176.61 3kxy h LEU 115 N 0.20 0.38 -0.50 2.58 5.85 -0.77 -0.65 115.31 122.40 3kxy h LEU 115 Ca 0.04 -0.22 0.01 0.00 0.84 0.00 0.00 57.88 58.54 3kxy h LEU 115 Cb 0.75 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.65 3kxy h LEU 115 CO 0.05 0.50 0.33 0.00 -0.34 0.00 0.00 178.44 178.98 3kxy h ALA 116 N 0.89 0.64 -0.67 1.25 0.00 -1.17 -1.10 119.26 119.09 3kxy h ALA 116 Ca 0.08 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 3kxy h ALA 116 Cb 0.27 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 3kxy h ALA 116 CO -0.00 0.07 0.30 -0.97 0.00 0.00 0.00 179.25 178.65 3kxy h ASN 117 N 0.67 0.90 -0.59 0.00 -1.24 -1.37 -0.64 115.58 113.31 3kxy h ASN 117 Ca 0.19 -0.15 0.05 0.00 0.71 0.00 0.00 56.30 57.10 3kxy h ASN 117 Cb -0.06 -0.23 -0.03 0.00 0.73 0.00 0.00 38.32 38.72 3kxy h ASN 117 CO -0.05 0.80 0.39 0.25 -1.29 0.00 0.00 177.43 177.53 3kxy h LEU 118 N 0.94 0.54 0.04 0.34 5.85 -0.50 -2.14 115.31 120.37 3kxy h LEU 118 Ca 0.23 -0.00 -0.19 0.00 0.84 0.00 0.00 57.88 58.75 3kxy h LEU 118 Cb 0.16 -0.12 0.02 0.00 0.37 0.00 0.00 40.66 41.08 3kxy h LEU 118 CO -0.02 0.36 -0.78 -0.07 -0.34 0.00 0.00 178.44 177.59 3kxy h LEU 119 N 0.62 0.61 -0.77 2.25 3.38 -0.70 -1.90 115.31 118.81 3kxy h LEU 119 Ca 0.25 -0.80 0.16 0.00 0.09 0.00 0.00 57.88 57.57 3kxy h LEU 119 Cb 0.20 -0.19 -0.10 0.00 0.09 0.00 0.00 40.66 40.65 3kxy h LEU 119 CO -0.07 1.34 0.27 0.44 0.09 0.00 0.00 178.44 180.52 3kxy h ASP 120 N -0.05 0.20 -0.05 -0.43 3.32 -0.75 0.97 116.42 119.63 3kxy h ASP 120 Ca -0.11 0.13 -0.18 0.00 0.02 0.00 0.00 57.03 56.89 3kxy h ASP 120 Cb 1.50 0.13 0.01 0.00 0.22 0.00 0.00 39.33 41.19 3kxy h ASP 120 CO 0.15 0.04 -0.66 0.45 -1.72 0.00 0.00 179.24 177.50 3kxy h HIS 121 N 0.38 0.76 -0.64 4.55 3.86 -1.44 -2.50 115.15 120.11 3kxy h HIS 121 Ca 0.43 -0.38 0.05 0.00 -1.16 0.00 0.00 60.37 59.32 3kxy h HIS 121 Cb 0.71 -0.10 -0.05 0.00 1.06 0.00 0.00 27.41 29.03 3kxy h HIS 121 CO -0.19 1.19 0.36 0.00 0.86 0.00 0.00 177.93 180.15 3kxy h ALA 122 N 0.41 0.85 0.00 2.45 0.00 -0.84 -0.72 119.26 121.41 3kxy h ALA 122 Ca -0.07 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.78 3kxy h ALA 122 Cb 1.33 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 3kxy h ALA 122 CO 0.13 0.05 -0.32 0.93 0.00 0.00 0.00 179.25 180.04 3kxy h GLU 123 N 0.68 0.00 0.20 0.00 5.08 -0.85 -1.18 114.58 118.51 3kxy h GLU 123 Ca 0.28 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.63 3kxy h GLU 123 Cb 0.15 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.40 3kxy h GLU 123 CO -0.16 0.32 -0.09 0.35 -1.00 0.00 0.00 179.01 178.43 3kxy h PHE 124 N 0.00 -0.25 0.00 4.33 3.57 -0.84 -2.98 116.94 120.77 3kxy h PHE 124 Ca -0.00 -0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.45 3kxy h PHE 124 Cb 0.71 0.08 -0.01 0.00 2.79 0.00 0.00 35.95 39.52 3kxy h PHE 124 CO 0.00 0.13 -0.19 -1.49 -2.23 0.00 0.00 178.31 174.53 3kxy h TRP 125 N -0.93 0.00 -0.22 0.41 4.06 -1.19 0.15 115.95 118.23 3kxy h TRP 125 Ca -0.03 0.00 -0.01 0.00 2.06 0.00 0.00 58.89 60.92 3kxy h TRP 125 Cb 0.48 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 28.63 3kxy h TRP 125 CO 0.07 0.19 0.11 0.37 -3.56 0.00 0.00 178.44 175.61 3kxy h GLN 126 N 0.00 0.30 0.00 0.49 4.15 -1.27 -0.43 115.11 118.36 3kxy h GLN 126 Ca -0.00 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.39 3kxy h GLN 126 Cb 0.34 -0.06 0.00 0.00 0.21 0.00 0.00 27.48 27.97 3kxy h GLN 126 CO 0.02 0.24 -1.06 -2.13 -1.93 0.00 0.00 178.83 173.97 3kxy n ARG 127 N -4.46 0.38 -0.11 1.69 0.63 -0.09 -4.44 116.66 110.25 3kxy n ARG 127 Ca 0.00 0.01 -0.16 0.00 -0.92 0.00 0.00 57.85 56.79 3kxy n ARG 127 Cb 0.11 -1.64 -0.11 0.00 0.45 0.00 0.00 32.46 31.27 3kxy n ARG 127 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 3kxy n LEU 128 N -2.14 2.86 0.04 6.15 7.94 -0.41 -4.68 117.00 126.75 3kxy n LEU 128 Ca 0.01 -0.12 -0.06 0.00 -1.11 0.00 0.00 56.01 54.74 3kxy n LEU 128 Cb 0.47 -0.75 0.13 0.00 0.53 0.00 0.00 43.42 43.80 3kxy n LEU 128 CO 0.40 0.87 0.57 -0.07 -1.11 0.00 0.00 177.39 178.05 3kxy h LEU 129 N 0.00 0.46 -9.67 -1.96 3.38 -1.31 -3.46 115.31 102.76 3kxy h LEU 129 Ca -0.51 -0.22 -0.58 0.00 0.09 0.00 0.00 57.88 56.67 3kxy h LEU 129 Cb 1.80 -0.13 0.13 0.00 0.09 0.00 0.00 40.66 42.56 3kxy h LEU 129 CO -0.07 0.85 0.18 -2.65 0.09 0.00 0.00 178.44 176.84 3kxy n PRO 130 N -3.99 1.37 -0.02 1.13 -0.02 -1.26 -4.55 135.00 127.65 3kxy n PRO 130 Ca -0.02 0.49 -0.16 0.00 -2.02 0.00 0.00 63.50 61.79 3kxy n PRO 130 Cb 0.54 -2.07 -0.12 0.00 -0.02 0.00 0.00 33.50 31.82 3kxy n PRO 130 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kxy s ALA 132 N -2.87 3.05 -1.91 0.00 0.00 -1.26 -5.00 121.76 113.77 3kxy s ALA 132 Ca -0.16 0.51 0.00 0.00 0.00 0.00 0.00 51.96 52.31 3kxy s ALA 132 Cb 0.00 -3.20 0.00 0.00 0.00 0.00 0.00 23.12 19.93 3kxy s ALA 132 CO 0.75 0.01 0.48 0.43 0.00 0.00 0.00 175.76 177.42