#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 0.33 -0.02 7.83 5.75 -1.26 -4.97 116.55 124.20 3kxy n ASP 2 Ca 0.00 -1.26 -0.10 0.00 -0.01 0.00 0.00 54.79 53.42 3kxy n ASP 2 Cb 0.00 -0.12 0.04 0.00 -1.03 0.00 0.00 41.12 40.01 3kxy n ASP 2 CO 0.00 0.00 0.00 0.25 -0.11 0.00 0.00 177.20 177.34 3kxy h LEU 3 N 0.00 0.70 -1.03 -2.12 6.46 -2.00 -2.91 115.31 114.41 3kxy h LEU 3 Ca -0.06 -0.36 -0.03 0.00 -0.12 0.00 0.00 57.88 57.31 3kxy h LEU 3 Cb 0.25 -0.20 -0.03 0.00 -0.73 0.00 0.00 40.66 39.95 3kxy h LEU 3 CO 0.07 1.09 0.34 0.74 -0.62 0.00 0.00 178.44 180.06 3kxy h THR 4 N 0.50 1.23 -0.16 1.05 2.02 -2.00 -2.33 112.91 113.22 3kxy h THR 4 Ca 0.02 -0.65 -0.16 0.00 0.77 0.00 0.00 66.41 66.38 3kxy h THR 4 Cb 1.07 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 67.78 3kxy h THR 4 CO 0.10 0.28 -0.58 0.28 0.37 0.00 0.00 175.52 175.97 3kxy h SER 5 N 1.02 0.59 -0.53 4.18 0.02 -1.93 -2.22 113.55 114.68 3kxy h SER 5 Ca 0.25 -0.32 -0.10 0.00 -0.84 0.00 0.00 61.79 60.77 3kxy h SER 5 Cb 0.11 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.46 3kxy h SER 5 CO -0.03 1.04 -0.05 0.11 -1.14 0.00 0.00 176.83 176.76 3kxy h LYS 6 N 0.39 1.00 -0.20 3.45 1.57 -1.30 -0.38 116.57 121.09 3kxy h LYS 6 Ca 0.00 -0.33 -0.04 0.00 -1.87 0.00 0.00 60.65 58.41 3kxy h LYS 6 Cb 1.13 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 33.35 3kxy h LYS 6 CO 0.11 1.01 -0.01 0.28 -0.57 0.00 0.00 179.45 180.26 3kxy h VAL 7 N 0.90 1.26 -0.49 0.50 2.07 -1.37 -1.36 116.25 117.76 3kxy h VAL 7 Ca 0.15 -0.92 -0.00 0.00 0.82 0.00 0.00 66.70 66.75 3kxy h VAL 7 Cb 0.60 1.47 -0.02 0.00 -1.52 0.00 0.00 31.29 31.81 3kxy h VAL 7 CO 0.04 0.28 0.30 0.78 0.02 0.00 0.00 177.57 178.99 3kxy h ASN 8 N 0.12 0.58 0.42 0.57 2.35 -1.31 0.31 115.58 118.61 3kxy h ASN 8 Ca 0.06 -0.03 -0.07 0.00 -0.55 0.00 0.00 56.30 55.71 3kxy h ASN 8 Cb 0.43 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.64 3kxy h ASN 8 CO 0.01 0.44 -0.33 -0.09 -1.65 0.00 0.00 177.43 175.81 3kxy h ARG 9 N 0.67 0.00 0.03 0.81 9.65 -0.84 -1.27 114.38 123.43 3kxy h ARG 9 Ca 0.18 0.00 -0.07 0.00 -1.10 0.00 0.00 59.98 58.99 3kxy h ARG 9 Cb -0.03 0.00 0.01 0.00 -1.39 0.00 0.00 29.97 28.56 3kxy h ARG 9 CO -0.03 0.33 -0.30 1.25 2.80 0.00 0.00 179.97 184.02 3kxy h LEU 10 N 0.00 0.21 -1.81 3.80 5.85 0.14 -3.08 115.31 120.43 3kxy h LEU 10 Ca -0.00 -0.87 -0.03 0.00 0.84 0.00 0.00 57.88 57.82 3kxy h LEU 10 Cb 0.63 -0.07 -0.00 0.00 0.37 0.00 0.00 40.66 41.59 3kxy h LEU 10 CO 0.04 1.07 -0.12 -0.07 -0.34 0.00 0.00 178.44 179.02 3kxy h LEU 11 N -0.61 0.00 -0.09 2.25 3.38 -0.38 -0.46 115.31 119.40 3kxy h LEU 11 Ca -0.05 0.00 -0.18 0.00 0.09 0.00 0.00 57.88 57.75 3kxy h LEU 11 Cb 1.14 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.90 3kxy h LEU 11 CO 0.06 0.12 -0.63 0.00 0.09 0.00 0.00 178.44 178.08 3kxy h ALA 12 N 1.88 0.20 -0.29 1.53 0.00 -1.31 -0.54 119.26 120.73 3kxy h ALA 12 Ca -0.00 -0.56 -0.10 0.00 0.00 0.00 0.00 54.91 54.25 3kxy h ALA 12 Cb 0.40 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 3kxy h ALA 12 CO 0.02 0.48 -0.23 1.49 0.00 0.00 0.00 179.25 181.00 3kxy h GLU 13 N 0.21 0.56 -0.16 0.00 4.81 -1.35 -2.67 114.58 115.99 3kxy h GLU 13 Ca -0.05 -0.21 -0.04 0.00 -0.13 0.00 0.00 59.36 58.93 3kxy h GLU 13 Cb 1.29 -0.03 -0.00 0.00 0.63 0.00 0.00 28.75 30.63 3kxy h GLU 13 CO 0.13 0.75 -0.05 0.35 -0.73 0.00 0.00 179.01 179.46 3kxy h PHE 14 N 0.50 0.35 -0.67 0.92 3.57 -1.06 -2.80 116.94 117.76 3kxy h PHE 14 Ca 0.07 -0.08 0.08 0.00 3.53 0.00 0.00 57.97 61.57 3kxy h PHE 14 Cb 0.67 -0.08 -0.06 0.00 2.79 0.00 0.00 35.95 39.26 3kxy h PHE 14 CO 0.03 0.60 0.34 0.00 -2.23 0.00 0.00 178.31 177.05 3kxy h ALA 15 N 0.70 0.90 -0.47 2.41 0.00 -1.02 -1.92 119.26 119.86 3kxy h ALA 15 Ca 0.04 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 3kxy h ALA 15 Cb 0.49 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 3kxy h ALA 15 CO 0.02 -0.03 0.16 0.78 0.00 0.00 0.00 179.25 180.18 3kxy h GLY 16 N 0.61 0.73 1.39 0.00 0.00 -1.43 0.20 103.07 104.57 3kxy h GLY 16 Ca 0.32 -0.37 -0.18 0.00 0.00 0.00 0.00 47.33 47.10 3kxy h GLY 16 CO -0.23 0.35 -0.65 3.21 0.00 0.00 0.00 176.54 179.22 3kxy h ARG 17 N 0.67 0.62 0.00 4.80 3.08 -1.10 -3.25 114.38 119.20 3kxy h ARG 17 Ca 0.16 -0.44 0.00 0.00 0.07 0.00 0.00 59.98 59.77 3kxy h ARG 17 Cb 0.17 0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.29 3kxy h ARG 17 CO -0.01 1.06 -0.60 0.44 -1.07 0.00 0.00 179.97 179.79 3kxy n ILE 18 N -3.93 0.01 -0.05 2.04 -5.35 -0.84 -4.97 119.36 106.28 3kxy n ILE 18 Ca -0.05 -0.01 0.00 0.00 -0.27 0.00 0.00 62.75 62.42 3kxy n ILE 18 Cb 0.67 0.36 0.00 0.00 -1.74 0.00 0.00 39.64 38.93 3kxy n ILE 18 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kxy n GLY 19 N 1.49 1.09 3.89 3.28 0.00 0.11 -5.08 105.19 109.97 3kxy n GLY 19 Ca 0.05 -0.05 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 4.38 0.26 0.99 1.43 0.49 -5.01 118.68 121.22 3kxy s LEU 20 Ca 0.00 0.46 -0.02 0.00 -1.03 0.00 0.00 54.13 53.54 3kxy s LEU 20 Cb 0.00 -2.39 0.47 0.00 0.03 0.00 0.00 46.19 44.31 3kxy s LEU 20 CO 0.00 0.33 1.82 -0.65 0.23 0.00 0.00 176.35 178.07 3kxy h PRO 21 N 4.38 0.84 -2.39 1.29 0.11 -1.99 -3.34 132.00 130.90 3kxy h PRO 21 Ca -0.52 -0.05 0.15 0.00 0.11 0.00 0.00 66.00 65.69 3kxy h PRO 21 Cb 1.21 -0.19 -0.09 0.00 0.11 0.00 0.00 31.00 32.03 3kxy h PRO 21 CO 0.64 0.56 0.46 -1.54 -0.21 0.00 0.00 178.00 177.91 3kxy s SER 22 N -5.63 -0.23 -0.24 -2.05 1.04 -1.26 -4.92 113.70 100.40 3kxy s SER 22 Ca -0.12 -0.32 -0.12 0.00 0.48 0.00 0.00 55.95 55.87 3kxy s SER 22 Cb 0.21 0.48 0.08 0.00 0.10 0.00 0.00 66.02 66.89 3kxy s SER 22 CO 0.79 -0.87 0.58 -0.22 0.98 0.00 0.00 173.24 174.50 3kxy s LEU 23 N -2.84 -0.71 0.09 2.42 2.96 -1.26 -4.95 118.68 114.39 3kxy s LEU 23 Ca 0.10 1.30 -0.24 0.00 -0.22 0.00 0.00 54.13 55.07 3kxy s LEU 23 Cb -0.02 1.98 0.06 0.00 0.50 0.00 0.00 46.19 48.72 3kxy s LEU 23 CO -0.00 -0.22 0.59 -0.94 -1.32 0.00 0.00 176.35 174.45 3kxy s SER 24 N 1.86 -0.55 0.27 3.68 1.04 -1.26 -3.89 113.70 114.85 3kxy s SER 24 Ca -0.08 0.18 -0.29 0.00 0.48 0.00 0.00 55.95 56.24 3kxy s SER 24 Cb -0.08 0.56 -0.09 0.00 0.10 0.00 0.00 66.02 66.51 3kxy s SER 24 CO -0.17 -0.83 0.98 -0.76 0.98 0.00 0.00 173.24 173.43 3kxy s LEU 25 N -2.25 4.54 0.00 2.42 1.43 -1.26 -4.71 118.68 118.86 3kxy s LEU 25 Ca -0.03 1.99 -0.02 0.00 -1.03 0.00 0.00 54.13 55.04 3kxy s LEU 25 Cb -0.01 -3.73 0.03 0.00 0.03 0.00 0.00 46.19 42.52 3kxy s LEU 25 CO -0.05 0.02 0.17 -0.90 0.23 0.00 0.00 176.35 175.82 3kxy n ASP 26 N 1.16 -0.25 0.09 2.29 5.68 -0.17 -4.79 116.55 120.54 3kxy n ASP 26 Ca -0.01 -0.95 0.08 0.00 -0.50 0.00 0.00 54.79 53.41 3kxy n ASP 26 Cb 0.47 -0.14 0.54 0.00 -1.14 0.00 0.00 41.12 40.86 3kxy n ASP 26 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 3kxy h GLU 27 N 0.00 0.26 -0.00 0.11 3.07 -1.97 0.52 114.58 116.56 3kxy h GLU 27 Ca -0.06 -0.02 0.00 0.00 -0.50 0.00 0.00 59.36 58.79 3kxy h GLU 27 Cb 0.16 -0.06 0.00 0.00 -0.84 0.00 0.00 28.75 28.01 3kxy h GLU 27 CO 0.04 0.17 -0.05 0.39 -1.40 0.00 0.00 179.01 178.17 3kxy n GLU 28 N -4.49 0.92 -1.95 2.33 -0.58 -1.26 -4.90 120.64 110.72 3kxy n GLU 28 Ca 0.02 -0.25 -0.02 0.00 -0.42 0.00 0.00 57.16 56.49 3kxy n GLU 28 Cb 0.17 -1.49 -0.00 0.00 -0.57 0.00 0.00 31.44 29.54 3kxy n GLU 28 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kxy n GLY 29 N 1.17 0.30 3.50 0.62 0.00 0.17 -4.81 105.19 106.15 3kxy n GLY 29 Ca 0.18 -0.81 -0.25 0.00 0.00 0.00 0.00 46.02 45.15 3kxy n GLY 29 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 3kxy s MET 30 N -3.93 1.80 -0.24 1.61 -1.94 -1.26 -1.61 119.30 113.73 3kxy s MET 30 Ca 0.00 -1.62 -0.19 0.00 -1.71 0.00 0.00 55.69 52.17 3kxy s MET 30 Cb 0.00 -1.89 0.07 0.00 2.01 0.00 0.00 34.83 35.02 3kxy s MET 30 CO 0.00 0.36 0.62 0.00 -0.01 0.00 0.00 175.02 175.99 3kxy s ALA 31 N -2.26 -1.58 0.11 3.03 0.00 -0.55 -1.00 121.76 119.50 3kxy s ALA 31 Ca 0.28 1.92 0.10 0.00 0.00 0.00 0.00 51.96 54.26 3kxy s ALA 31 Cb -0.06 -1.12 -0.04 0.00 0.00 0.00 0.00 23.12 21.90 3kxy s ALA 31 CO 0.15 -0.31 -0.25 -1.12 0.00 0.00 0.00 175.76 174.22 3kxy s SER 32 N 0.80 3.39 0.08 0.00 0.01 -1.26 0.88 113.70 117.59 3kxy s SER 32 Ca -0.04 -0.68 0.02 0.00 1.31 0.00 0.00 55.95 56.57 3kxy s SER 32 Cb -0.05 -0.29 -0.03 0.00 0.21 0.00 0.00 66.02 65.85 3kxy s SER 32 CO -0.06 0.20 -0.08 -0.76 0.41 0.00 0.00 173.24 172.95 3kxy s LEU 33 N -1.88 2.39 -0.14 2.44 1.43 0.71 -5.00 118.68 118.63 3kxy s LEU 33 Ca 0.14 -0.79 0.00 0.00 -1.03 0.00 0.00 54.13 52.45 3kxy s LEU 33 Cb -0.10 -0.16 0.03 0.00 0.03 0.00 0.00 46.19 45.98 3kxy s LEU 33 CO 0.06 -0.32 -0.11 -0.22 0.23 0.00 0.00 176.35 175.99 3kxy s LEU 34 N -2.36 1.52 -0.19 1.79 2.96 -1.26 -0.42 118.68 120.72 3kxy s LEU 34 Ca 0.02 -0.45 -0.08 0.00 -0.22 0.00 0.00 54.13 53.40 3kxy s LEU 34 Cb -0.02 -1.03 -0.04 0.00 0.50 0.00 0.00 46.19 45.60 3kxy s LEU 34 CO -0.02 -0.10 0.07 -0.36 -1.32 0.00 0.00 176.35 174.63 3kxy s PHE 35 N 1.58 3.24 -2.12 5.38 0.40 -0.07 -4.45 117.98 121.94 3kxy s PHE 35 Ca 0.04 0.04 0.00 0.00 -0.60 0.00 0.00 56.93 56.42 3kxy s PHE 35 Cb -0.13 -2.11 0.00 0.00 0.51 0.00 0.00 43.02 41.29 3kxy s PHE 35 CO -0.09 0.11 0.00 -0.25 0.70 0.00 0.00 175.22 175.68 3kxy n ASP 36 N 3.71 -5.52 -1.45 1.36 8.00 -1.26 -1.28 116.55 120.10 3kxy n ASP 36 Ca -0.16 0.42 -0.19 0.00 0.71 0.00 0.00 54.79 55.57 3kxy n ASP 36 Cb 0.52 -4.83 -0.08 0.00 -0.02 0.00 0.00 41.12 36.71 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 -2.48 -1.46 0.00 -1.24 1.02 -1.26 -4.71 120.64 110.51 3kxy n GLU 37 Ca -0.21 1.17 0.00 0.00 -0.02 0.00 0.00 57.16 58.09 3kxy n GLU 37 Cb 0.68 -5.54 0.00 0.00 -0.02 0.00 0.00 31.44 26.56 3kxy n GLU 37 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kxy n GLN 38 N -2.17 0.00 -3.47 3.49 10.64 -0.74 -5.04 117.38 120.09 3kxy n GLN 38 Ca -0.19 0.00 -0.43 0.00 -1.83 0.00 0.00 57.00 54.55 3kxy n GLN 38 Cb 0.66 -0.50 -0.08 0.00 -0.86 0.00 0.00 30.24 29.46 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 -1.32 4.74 0.23 -0.39 1.01 -0.41 -4.95 120.40 119.31 3kxy s VAL 39 Ca 0.00 -1.36 -0.27 0.00 0.00 0.00 0.00 61.98 60.35 3kxy s VAL 39 Cb 0.00 -3.93 -0.09 0.00 0.00 0.00 0.00 36.38 32.36 3kxy s VAL 39 CO 0.00 -0.63 0.87 -0.83 0.00 0.00 0.00 175.10 174.51 3kxy s GLY 40 N 2.62 2.97 0.01 4.51 0.00 -1.26 -0.89 107.32 115.27 3kxy s GLY 40 Ca 0.04 0.48 0.03 0.00 0.00 0.00 0.00 44.72 45.27 3kxy s GLY 40 CO 0.03 1.00 -0.09 0.14 0.00 0.00 0.00 173.10 174.18 3kxy s VAL 41 N -1.26 0.69 -0.00 1.40 1.01 0.44 -1.09 120.40 121.58 3kxy s VAL 41 Ca 0.41 -0.62 0.06 0.00 0.00 0.00 0.00 61.98 61.83 3kxy s VAL 41 Cb -0.23 -0.63 -0.02 0.00 0.00 0.00 0.00 36.38 35.51 3kxy s VAL 41 CO 0.28 0.02 -0.18 -0.89 0.00 0.00 0.00 175.10 174.33 3kxy s THR 42 N -0.57 1.43 -0.19 3.92 2.01 0.69 -0.21 115.64 122.73 3kxy s THR 42 Ca -0.00 -0.83 -0.04 0.00 0.31 0.00 0.00 61.69 61.13 3kxy s THR 42 Cb -0.05 -1.20 -0.02 0.00 0.01 0.00 0.00 72.50 71.24 3kxy s THR 42 CO 0.00 0.36 -0.04 -0.76 -0.69 0.00 0.00 174.62 173.49 3kxy s LEU 43 N -0.54 3.07 -0.16 4.42 1.43 0.25 -0.46 118.68 126.70 3kxy s LEU 43 Ca 0.07 -0.26 0.01 0.00 -1.03 0.00 0.00 54.13 52.91 3kxy s LEU 43 Cb -0.07 -1.76 0.02 0.00 0.03 0.00 0.00 46.19 44.40 3kxy s LEU 43 CO -0.00 0.07 -0.18 -0.76 0.23 0.00 0.00 176.35 175.70 3kxy s LEU 44 N 0.96 1.95 -0.27 1.79 1.43 0.19 -1.48 118.68 123.25 3kxy s LEU 44 Ca 0.00 -0.57 -0.16 0.00 -1.03 0.00 0.00 54.13 52.37 3kxy s LEU 44 Cb -0.15 -1.35 -0.03 0.00 0.03 0.00 0.00 46.19 44.70 3kxy s LEU 44 CO 0.01 -0.00 0.44 -0.22 0.23 0.00 0.00 176.35 176.81 3kxy s LEU 45 N 1.24 4.07 -0.78 1.79 2.96 -0.64 0.21 118.68 127.54 3kxy s LEU 45 Ca 0.02 0.36 -0.13 0.00 -0.22 0.00 0.00 54.13 54.16 3kxy s LEU 45 Cb -0.14 -2.54 0.20 0.00 0.50 0.00 0.00 46.19 44.22 3kxy s LEU 45 CO -0.09 -0.25 0.70 -0.76 -1.32 0.00 0.00 176.35 174.63 3kxy s LEU 46 N 2.19 6.53 0.30 -0.68 1.02 -0.38 -4.88 118.68 122.78 3kxy s LEU 46 Ca 0.18 -2.63 -0.02 0.00 0.02 0.00 0.00 54.13 51.68 3kxy s LEU 46 Cb -0.16 -2.17 0.44 0.00 0.02 0.00 0.00 46.19 44.33 3kxy s LEU 46 CO 0.10 -0.57 1.93 0.00 0.02 0.00 0.00 176.35 177.82 3kxy h ALA 47 N 7.79 1.36 0.12 4.21 0.00 -1.96 0.83 119.26 131.61 3kxy h ALA 47 Ca 0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 3kxy h ALA 47 Cb 1.04 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.54 3kxy h ALA 47 CO 0.77 0.53 -0.06 0.93 0.00 0.00 0.00 179.25 181.43 3kxy h GLU 48 N 1.00 -0.15 -0.09 0.00 3.07 -1.96 -2.91 114.58 113.54 3kxy h GLU 48 Ca 0.26 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 59.13 3kxy h GLU 48 Cb 0.01 0.03 0.00 0.00 -0.84 0.00 0.00 28.75 27.95 3kxy h GLU 48 CO -0.04 0.02 0.00 0.54 -1.40 0.00 0.00 179.01 178.13 3kxy n ARG 49 N -5.09 1.55 -3.40 2.33 5.12 -1.13 -4.97 116.66 111.07 3kxy n ARG 49 Ca -0.08 -0.81 -0.14 0.00 -1.93 0.00 0.00 57.85 54.89 3kxy n ARG 49 Cb 0.14 -1.41 0.01 0.00 -1.16 0.00 0.00 32.46 30.05 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 0.02 -1.42 -3.51 5.56 1.02 0.25 -4.93 120.64 117.63 3kxy n GLU 50 Ca 0.17 1.06 -0.10 0.00 -0.02 0.00 0.00 57.16 58.28 3kxy n GLU 50 Cb 0.28 -4.45 -0.03 0.00 -0.02 0.00 0.00 31.44 27.22 3kxy n GLU 50 CO 0.00 0.00 0.00 -0.98 1.18 0.00 0.00 177.13 177.33 3kxy s ARG 51 N -4.17 0.82 -0.10 3.49 1.70 -0.98 -2.53 118.95 117.17 3kxy s ARG 51 Ca 0.11 -0.19 -0.03 0.00 -0.47 0.00 0.00 55.73 55.14 3kxy s ARG 51 Cb -0.03 0.38 -0.03 0.00 -0.57 0.00 0.00 34.95 34.69 3kxy s ARG 51 CO 0.81 -0.34 0.03 -1.17 -1.08 0.00 0.00 175.30 173.55 3kxy s LEU 52 N -2.16 3.70 -0.08 -1.89 2.96 0.39 -1.25 118.68 120.35 3kxy s LEU 52 Ca 0.03 0.17 0.02 0.00 -0.22 0.00 0.00 54.13 54.13 3kxy s LEU 52 Cb -0.01 -1.87 -0.02 0.00 0.50 0.00 0.00 46.19 44.79 3kxy s LEU 52 CO -0.06 0.35 -0.14 -0.22 -1.32 0.00 0.00 176.35 174.96 3kxy s LEU 53 N -0.71 2.71 -0.11 -0.68 2.96 0.13 -1.26 118.68 121.72 3kxy s LEU 53 Ca 0.11 -0.26 0.02 0.00 -0.22 0.00 0.00 54.13 53.78 3kxy s LEU 53 Cb -0.12 -1.57 -0.01 0.00 0.50 0.00 0.00 46.19 44.99 3kxy s LEU 53 CO 0.02 0.27 -0.16 -0.76 -1.32 0.00 0.00 176.35 174.40 3kxy s LEU 54 N -0.26 2.54 -0.21 -0.68 1.02 -0.35 -0.63 118.68 120.10 3kxy s LEU 54 Ca 0.02 -0.37 0.01 0.00 0.02 0.00 0.00 54.13 53.80 3kxy s LEU 54 Cb -0.13 -1.54 0.05 0.00 0.02 0.00 0.00 46.19 44.59 3kxy s LEU 54 CO 0.03 0.20 -0.07 -1.61 0.02 0.00 0.00 176.35 174.91 3kxy s GLU 55 N 0.16 1.77 -0.17 1.70 2.02 0.40 -2.10 118.70 122.47 3kxy s GLU 55 Ca -0.09 -0.88 -0.04 0.00 0.02 0.00 0.00 54.97 53.98 3kxy s GLU 55 Cb -0.15 -2.45 -0.03 0.00 0.10 0.00 0.00 34.13 31.59 3kxy s GLU 55 CO 0.05 -0.51 -0.02 0.00 0.02 0.00 0.00 175.26 174.81 3kxy s ALA 56 N 1.42 3.04 -0.28 5.21 0.00 -0.80 -0.22 121.76 130.14 3kxy s ALA 56 Ca -0.03 -0.87 -0.29 0.00 0.00 0.00 0.00 51.96 50.76 3kxy s ALA 56 Cb -0.17 -1.66 0.01 0.00 0.00 0.00 0.00 23.12 21.30 3kxy s ALA 56 CO -0.07 0.08 1.07 -0.51 0.00 0.00 0.00 175.76 176.34 3kxy s ASP 57 N 0.58 7.00 -0.01 0.00 1.11 -0.25 -1.48 116.67 123.62 3kxy s ASP 57 Ca -0.02 1.22 -0.00 0.00 0.18 0.00 0.00 52.55 53.93 3kxy s ASP 57 Cb -0.14 -2.54 -0.00 0.00 1.07 0.00 0.00 42.92 41.31 3kxy s ASP 57 CO 0.02 -0.79 -0.01 0.58 1.18 0.00 0.00 175.17 176.15 3kxy h VAL 58 N 5.61 0.00 -4.31 -1.27 2.07 -1.22 -3.40 116.25 113.72 3kxy h VAL 58 Ca -0.20 -0.06 -0.15 0.00 0.82 0.00 0.00 66.70 67.10 3kxy h VAL 58 Cb 1.06 0.00 -0.15 0.00 -1.52 0.00 0.00 31.29 30.68 3kxy h VAL 58 CO 1.01 0.00 -0.67 -0.69 0.02 0.00 0.00 177.57 177.24 3kxy s VAL 59 N -1.07 0.18 0.33 2.57 1.01 -1.22 -4.57 120.40 117.64 3kxy s VAL 59 Ca -0.01 -1.86 -0.03 0.00 0.00 0.00 0.00 61.98 60.08 3kxy s VAL 59 Cb 0.00 -1.77 -0.04 0.00 0.00 0.00 0.00 36.38 34.57 3kxy s VAL 59 CO 0.01 -0.74 0.58 -0.83 0.00 0.00 0.00 175.10 174.12 3kxy s GLY 60 N -2.98 1.60 0.22 4.51 0.00 -1.26 -0.51 107.32 108.90 3kxy s GLY 60 Ca 0.15 -0.70 -0.03 0.00 0.00 0.00 0.00 44.72 44.14 3kxy s GLY 60 CO -0.04 -0.61 1.64 -2.22 0.00 0.00 0.00 173.10 171.87 3kxy h ILE 61 N 0.97 1.27 0.00 0.90 1.08 -1.63 -3.06 117.51 117.05 3kxy h ILE 61 Ca -0.48 -1.35 0.00 0.00 -0.39 0.00 0.00 64.86 62.63 3kxy h ILE 61 Cb 1.20 1.27 0.00 0.00 -3.07 0.00 0.00 36.82 36.22 3kxy h ILE 61 CO 0.64 0.45 0.00 -0.90 -0.69 0.00 0.00 178.15 177.64 3kxy n ASP 62 N -4.10 0.22 -0.01 1.72 5.75 -1.26 -1.68 116.55 117.19 3kxy n ASP 62 Ca -0.00 0.57 0.11 0.00 -0.01 0.00 0.00 54.79 55.45 3kxy n ASP 62 Cb 0.44 -0.61 -0.16 0.00 -1.03 0.00 0.00 41.12 39.76 3kxy n ASP 62 CO 0.00 0.00 0.00 0.52 -0.11 0.00 0.00 177.20 177.61 3kxy n VAL 63 N -1.76 0.00 -2.02 2.12 0.31 -1.16 -4.99 118.33 110.83 3kxy n VAL 63 Ca 0.02 -0.41 -0.29 0.00 -0.01 0.00 0.00 64.34 63.64 3kxy n VAL 63 Cb 0.13 0.17 0.04 0.00 -0.91 0.00 0.00 33.84 33.27 3kxy n VAL 63 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 3kxy s LEU 64 N -4.25 2.97 0.00 7.52 1.43 -0.68 -2.75 118.68 122.93 3kxy s LEU 64 Ca -0.05 1.00 0.00 0.00 -1.03 0.00 0.00 54.13 54.04 3kxy s LEU 64 Cb 0.14 -3.79 0.00 0.00 0.03 0.00 0.00 46.19 42.57 3kxy s LEU 64 CO 0.88 -1.30 0.00 0.61 0.23 0.00 0.00 176.35 176.78 3kxy n GLY 65 N -2.91 3.73 3.79 -3.19 0.00 -1.26 -4.88 105.19 100.47 3kxy n GLY 65 Ca 0.06 -2.00 -0.37 0.00 0.00 0.00 0.00 46.02 43.72 3kxy n GLY 65 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kxy s GLU 66 N 2.55 4.00 0.00 1.61 0.41 -1.26 -4.44 118.70 121.58 3kxy s GLU 66 Ca 0.00 0.19 0.00 0.00 -0.41 0.00 0.00 54.97 54.75 3kxy s GLU 66 Cb 0.00 -3.31 0.00 0.00 -1.78 0.00 0.00 34.13 29.04 3kxy s GLU 66 CO 0.00 0.49 0.00 0.41 -0.49 0.00 0.00 175.26 175.67 3kxy n GLY 67 N 2.58 0.44 0.18 -1.39 0.00 -1.26 -4.94 105.19 100.80 3kxy n GLY 67 Ca -0.14 0.00 0.03 0.00 0.00 0.00 0.00 46.02 45.91 3kxy n GLY 67 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 173.32 173.48 3kxy h ILE 68 N 0.00 1.15 -0.31 -0.61 3.07 -2.00 -2.61 117.51 116.20 3kxy h ILE 68 Ca 0.00 -1.52 -0.03 0.00 1.55 0.00 0.00 64.86 64.86 3kxy h ILE 68 Cb 0.00 1.86 -0.02 0.00 -0.27 0.00 0.00 36.82 38.39 3kxy h ILE 68 CO 0.00 0.41 0.06 -0.26 -1.05 0.00 0.00 178.15 177.32 3kxy h PHE 69 N 0.00 0.45 -0.30 0.16 0.04 -1.92 0.21 116.94 115.58 3kxy h PHE 69 Ca -0.00 -0.02 -0.02 0.00 2.80 0.00 0.00 57.97 60.72 3kxy h PHE 69 Cb 0.82 -0.14 -0.01 0.00 2.20 0.00 0.00 35.95 38.82 3kxy h PHE 69 CO 0.00 0.40 0.10 -0.09 -0.60 0.00 0.00 178.31 178.12 3kxy h ARG 70 N 0.44 0.47 -0.51 1.51 2.43 -1.89 -0.76 114.38 116.07 3kxy h ARG 70 Ca 0.10 -0.10 -0.03 0.00 -0.81 0.00 0.00 59.98 59.14 3kxy h ARG 70 Cb 0.19 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.65 3kxy h ARG 70 CO -0.00 0.52 0.18 1.96 -1.51 0.00 0.00 179.97 181.11 3kxy h GLN 71 N 0.33 0.74 -0.53 0.20 4.20 -1.14 0.19 115.11 119.09 3kxy h GLN 71 Ca 0.10 -0.12 -0.11 0.00 0.06 0.00 0.00 58.65 58.58 3kxy h GLN 71 Cb 0.24 -0.13 -0.02 0.00 0.30 0.00 0.00 27.48 27.87 3kxy h GLN 71 CO -0.00 0.63 -0.10 -0.07 -0.67 0.00 0.00 178.83 178.61 3kxy h LEU 72 N 0.73 1.01 -0.89 1.46 3.38 -0.46 -0.80 115.31 119.74 3kxy h LEU 72 Ca 0.17 -0.35 -0.01 0.00 0.09 0.00 0.00 57.88 57.79 3kxy h LEU 72 Cb 0.18 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.61 3kxy h LEU 72 CO -0.01 1.13 0.53 0.00 0.09 0.00 0.00 178.44 180.17 3kxy h ALA 73 N 0.92 1.14 -0.57 1.53 0.00 -0.42 -1.86 119.26 120.01 3kxy h ALA 73 Ca 0.14 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 3kxy h ALA 73 Cb 0.67 -0.36 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 3kxy h ALA 73 CO 0.05 0.60 0.26 0.77 0.00 0.00 0.00 179.25 180.93 3kxy h SER 74 N 1.23 0.75 -0.99 0.00 0.02 -0.64 -2.54 113.55 111.38 3kxy h SER 74 Ca 0.32 -0.14 0.04 0.00 -0.84 0.00 0.00 61.79 61.17 3kxy h SER 74 Cb -0.04 -0.19 -0.06 0.00 0.14 0.00 0.00 62.40 62.25 3kxy h SER 74 CO -0.06 0.68 0.65 0.15 -1.14 0.00 0.00 176.83 177.11 3kxy h PHE 75 N 0.77 1.22 0.00 3.45 3.04 -0.78 -1.46 116.94 123.18 3kxy h PHE 75 Ca 0.19 0.03 0.00 0.00 3.98 0.00 0.00 57.97 62.17 3kxy h PHE 75 Cb 0.13 -0.41 0.00 0.00 2.56 0.00 0.00 35.95 38.24 3kxy h PHE 75 CO -0.00 0.70 0.00 -0.91 -2.02 0.00 0.00 178.31 176.08 3kxy h ASN 76 N 1.26 0.00 0.13 0.41 2.35 -0.92 -1.13 115.58 117.67 3kxy h ASN 76 Ca 0.39 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 56.03 3kxy h ASN 76 Cb -0.00 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.36 3kxy h ASN 76 CO -0.12 0.00 -0.42 -0.09 -1.65 0.00 0.00 177.43 175.15 3kxy h ARG 77 N 0.00 0.37 -0.63 0.81 2.43 -1.08 -3.05 114.38 113.23 3kxy h ARG 77 Ca 0.00 -0.18 -0.42 0.00 -0.81 0.00 0.00 59.98 58.56 3kxy h ARG 77 Cb 0.22 0.00 -0.27 0.00 -0.42 0.00 0.00 29.97 29.50 3kxy h ARG 77 CO 0.00 0.73 -0.21 0.72 -1.51 0.00 0.00 179.97 179.70 3kxy n HIS 78 N -4.02 2.15 -0.06 2.20 8.25 -0.48 -4.76 115.22 118.51 3kxy n HIS 78 Ca -0.02 -2.14 0.06 0.00 -0.26 0.00 0.00 57.72 55.37 3kxy n HIS 78 Cb 0.50 -0.61 0.42 0.00 1.12 0.00 0.00 29.99 31.42 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 1.68 0.55 -0.66 4.41 0.09 -1.30 -2.45 115.95 118.26 3kxy h TRP 79 Ca 0.35 0.01 0.15 0.00 0.09 0.00 0.00 58.89 59.50 3kxy h TRP 79 Cb 1.42 -0.18 -0.04 0.00 0.08 0.00 0.00 29.16 30.44 3kxy h TRP 79 CO 1.04 0.32 0.46 1.12 0.09 0.00 0.00 178.44 181.46 3kxy h HIS 80 N 0.57 0.27 0.00 0.12 2.07 -1.86 0.18 115.15 116.51 3kxy h HIS 80 Ca 0.21 0.01 -0.01 0.00 -2.85 0.00 0.00 60.37 57.73 3kxy h HIS 80 Cb 0.13 -0.09 -0.00 0.00 2.57 0.00 0.00 27.41 30.03 3kxy h HIS 80 CO -0.00 0.11 -0.02 0.00 -3.07 0.00 0.00 177.93 174.94 3kxy h ARG 81 N 0.24 0.00 0.00 5.12 3.08 -1.83 -3.14 114.38 117.85 3kxy h ARG 81 Ca 0.32 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.37 3kxy h ARG 81 Cb 0.93 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.98 3kxy h ARG 81 CO -0.07 0.02 0.00 1.19 -1.07 0.00 0.00 179.97 180.05 3kxy n PHE 82 N -3.49 0.00 -2.35 3.04 3.01 -0.12 -5.01 117.46 112.55 3kxy n PHE 82 Ca -0.03 0.00 -0.20 0.00 1.01 0.00 0.00 57.45 58.24 3kxy n PHE 82 Cb 0.12 0.00 -0.01 0.00 -0.01 0.00 0.00 39.48 39.58 3kxy n PHE 82 CO 0.00 0.00 0.00 -0.25 1.01 0.00 0.00 176.76 177.52 3kxy n ASP 83 N -0.52 -5.59 -3.90 4.37 8.00 0.45 -4.99 116.55 114.37 3kxy n ASP 83 Ca 0.00 0.05 -0.17 0.00 0.71 0.00 0.00 54.79 55.38 3kxy n ASP 83 Cb 0.02 -4.68 -0.15 0.00 -0.02 0.00 0.00 41.12 36.28 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 -5.88 1.58 0.14 0.64 1.43 -1.22 -4.62 118.68 110.75 3kxy s LEU 84 Ca 0.00 -0.09 0.08 0.00 -1.03 0.00 0.00 54.13 53.10 3kxy s LEU 84 Cb 0.00 -0.31 -0.04 0.00 0.03 0.00 0.00 46.19 45.87 3kxy s LEU 84 CO 0.00 -0.02 -0.19 -1.38 0.23 0.00 0.00 176.35 174.99 3kxy s HIS 85 N 0.50 1.78 0.30 0.29 -3.43 -1.22 -4.65 115.29 108.85 3kxy s HIS 85 Ca -0.06 -0.45 -0.10 0.00 -0.80 0.00 0.00 55.06 53.65 3kxy s HIS 85 Cb -0.09 -0.93 -0.07 0.00 -1.43 0.00 0.00 32.58 30.06 3kxy s HIS 85 CO -0.00 0.27 0.63 -0.06 -2.00 0.00 0.00 174.74 173.57 3kxy s PHE 86 N -1.68 3.44 0.12 0.38 0.08 -1.26 -1.94 117.98 117.12 3kxy s PHE 86 Ca 0.11 0.92 0.00 0.00 0.12 0.00 0.00 56.93 58.08 3kxy s PHE 86 Cb -0.07 -2.31 0.00 0.00 -0.57 0.00 0.00 43.02 40.06 3kxy s PHE 86 CO 0.05 0.14 0.16 0.41 -0.10 0.00 0.00 175.22 175.88 3kxy n GLY 87 N -0.59 2.95 3.25 4.36 0.00 -0.29 -4.99 105.19 109.88 3kxy n GLY 87 Ca 0.01 -1.52 -0.12 0.00 0.00 0.00 0.00 46.02 44.39 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 -3.92 -0.50 -0.44 1.61 5.36 -1.26 -1.72 117.98 117.12 3kxy s PHE 88 Ca 0.11 1.12 -0.13 0.00 -0.96 0.00 0.00 56.93 57.07 3kxy s PHE 88 Cb -0.00 0.19 0.06 0.00 -0.34 0.00 0.00 43.02 42.93 3kxy s PHE 88 CO 0.08 -0.27 0.32 0.34 -1.46 0.00 0.00 175.22 174.23 3kxy s ASP 89 N 0.89 5.96 0.29 6.13 2.15 -1.09 -4.97 116.67 126.03 3kxy s ASP 89 Ca -0.06 -1.25 -0.03 0.00 0.43 0.00 0.00 52.55 51.64 3kxy s ASP 89 Cb -0.06 -2.11 0.41 0.00 -0.30 0.00 0.00 42.92 40.85 3kxy s ASP 89 CO -0.07 -0.55 1.95 -0.08 -0.17 0.00 0.00 175.17 176.25 3kxy h GLU 90 N 8.61 1.12 -0.15 4.34 4.57 -1.97 0.26 114.58 131.36 3kxy h GLU 90 Ca -0.26 -0.08 -0.19 0.00 -1.18 0.00 0.00 59.36 57.65 3kxy h GLU 90 Cb 1.10 -0.25 0.01 0.00 -0.16 0.00 0.00 28.75 29.45 3kxy h GLU 90 CO 0.80 0.75 -0.65 -0.07 -1.18 0.00 0.00 179.01 178.66 3kxy h LEU 91 N 1.15 0.82 -1.56 1.64 3.38 -1.99 -3.12 115.31 115.63 3kxy h LEU 91 Ca 0.31 -0.62 0.00 0.00 0.09 0.00 0.00 57.88 57.65 3kxy h LEU 91 Cb -0.11 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.40 3kxy h LEU 91 CO -0.06 1.31 0.00 0.35 0.09 0.00 0.00 178.44 180.13 3kxy n THR 92 N -4.06 0.05 -3.89 0.22 -2.24 -1.18 -4.99 114.28 98.19 3kxy n THR 92 Ca -0.07 -0.42 -0.36 0.00 -2.27 0.00 0.00 64.05 60.92 3kxy n THR 92 Cb 0.68 1.02 0.02 0.00 -2.10 0.00 0.00 70.33 69.95 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 1.29 -0.80 2.73 3.38 0.00 0.88 -4.89 105.19 107.78 3kxy n GLY 93 Ca 0.16 0.36 -0.18 0.00 0.00 0.00 0.00 46.02 46.37 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 -6.64 -0.05 0.54 1.61 1.02 -1.11 -1.55 119.74 113.56 3kxy s LYS 94 Ca 0.40 0.34 -0.22 0.00 0.02 0.00 0.00 55.97 56.51 3kxy s LYS 94 Cb -0.18 -0.39 -0.05 0.00 -0.52 0.00 0.00 37.83 36.69 3kxy s LYS 94 CO 0.91 -0.27 1.34 0.28 -0.92 0.00 0.00 175.35 176.69 3kxy n VAL 95 N 4.90 3.76 -3.99 3.17 0.31 0.33 -2.66 118.33 124.15 3kxy n VAL 95 Ca -0.12 -0.50 -0.09 0.00 -0.01 0.00 0.00 64.34 63.62 3kxy n VAL 95 Cb 0.50 -1.64 -0.11 0.00 -0.91 0.00 0.00 33.84 31.69 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 -2.84 0.40 0.05 5.55 -0.21 -0.70 -0.69 119.66 121.22 3kxy s GLN 96 Ca 0.71 -0.73 0.04 0.00 0.02 0.00 0.00 55.36 55.40 3kxy s GLN 96 Cb -0.42 0.14 -0.04 0.00 1.00 0.00 0.00 33.01 33.69 3kxy s GLN 96 CO 0.50 -0.07 -0.01 -0.51 -2.12 0.00 0.00 175.29 173.07 3kxy s LEU 97 N -1.78 3.42 0.06 2.90 1.43 -0.55 -1.14 118.68 123.02 3kxy s LEU 97 Ca -0.11 -0.12 0.07 0.00 -1.03 0.00 0.00 54.13 52.94 3kxy s LEU 97 Cb -0.06 -2.07 -0.03 0.00 0.03 0.00 0.00 46.19 44.06 3kxy s LEU 97 CO -0.03 0.22 -0.20 -0.31 0.23 0.00 0.00 176.35 176.27 3kxy s TYR 98 N -1.19 1.71 0.02 0.29 2.02 -0.82 -1.90 117.35 117.48 3kxy s TYR 98 Ca 0.22 -0.38 0.00 0.00 -0.37 0.00 0.00 57.07 56.54 3kxy s TYR 98 Cb -0.12 -1.00 -0.02 0.00 -0.40 0.00 0.00 41.96 40.43 3kxy s TYR 98 CO 0.14 0.11 -0.03 0.00 -1.57 0.00 0.00 175.55 174.20 3kxy s ALA 99 N -0.90 0.13 0.04 3.71 0.00 -0.89 -3.46 121.76 120.38 3kxy s ALA 99 Ca 0.06 -0.51 0.06 0.00 0.00 0.00 0.00 51.96 51.57 3kxy s ALA 99 Cb -0.09 0.12 -0.02 0.00 0.00 0.00 0.00 23.12 23.13 3kxy s ALA 99 CO 0.02 -0.13 -0.17 -0.65 0.00 0.00 0.00 175.76 174.83 3kxy s GLN 100 N -1.26 1.17 -0.17 0.00 -0.21 -1.26 -1.21 119.66 116.72 3kxy s GLN 100 Ca -0.13 -0.83 -0.02 0.00 0.02 0.00 0.00 55.36 54.40 3kxy s GLN 100 Cb -0.09 -1.22 0.05 0.00 1.00 0.00 0.00 33.01 32.75 3kxy s GLN 100 CO -0.01 0.31 0.01 0.42 -2.12 0.00 0.00 175.29 173.91 3kxy s ILE 101 N -0.79 0.60 0.46 1.08 1.01 -0.39 -4.99 121.20 118.18 3kxy s ILE 101 Ca 0.05 -0.44 -0.23 0.00 0.00 0.00 0.00 60.65 60.02 3kxy s ILE 101 Cb -0.08 -0.98 -0.08 0.00 0.01 0.00 0.00 42.46 41.33 3kxy s ILE 101 CO 0.01 -0.06 1.14 -0.76 0.00 0.00 0.00 174.94 175.28 3kxy s LEU 102 N 1.84 4.01 0.44 2.97 1.43 -1.26 -0.46 118.68 127.65 3kxy s LEU 102 Ca 0.00 2.25 0.22 0.00 -1.03 0.00 0.00 54.13 55.57 3kxy s LEU 102 Cb -0.16 -4.26 1.20 0.00 0.03 0.00 0.00 46.19 43.00 3kxy s LEU 102 CO -0.07 -0.87 1.84 0.00 0.23 0.00 0.00 176.35 177.48 3kxy h ALA 103 N 2.05 2.40 0.00 4.21 0.00 -1.85 0.79 119.26 126.87 3kxy h ALA 103 Ca -0.49 0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.37 3kxy h ALA 103 Cb 1.24 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.04 3kxy h ALA 103 CO 0.60 -0.71 -0.29 0.00 0.00 0.00 0.00 179.25 178.85 3kxy h ALA 104 N 1.59 1.47 -0.01 0.00 0.00 -1.91 -2.72 119.26 117.68 3kxy h ALA 104 Ca 0.50 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 55.15 3kxy h ALA 104 Cb 1.44 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.18 3kxy h ALA 104 CO -0.16 0.36 -0.44 1.04 0.00 0.00 0.00 179.25 180.04 3kxy n GLN 105 N -4.12 1.33 -2.00 0.00 3.00 0.17 -4.92 117.38 110.84 3kxy n GLN 105 Ca -0.02 -0.97 -0.37 0.00 -0.01 0.00 0.00 57.00 55.63 3kxy n GLN 105 Cb 0.34 -1.44 -0.03 0.00 0.00 0.00 0.00 30.24 29.11 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 -2.38 3.28 0.30 1.08 2.96 -0.61 -4.71 118.68 118.60 3kxy s LEU 106 Ca 0.17 0.27 0.03 0.00 -0.22 0.00 0.00 54.13 54.38 3kxy s LEU 106 Cb 0.17 -2.53 -0.06 0.00 0.50 0.00 0.00 46.19 44.27 3kxy s LEU 106 CO 0.53 -2.48 0.08 0.42 -1.32 0.00 0.00 176.35 173.58 3kxy s THR 107 N 9.53 0.89 0.20 3.68 -4.23 -1.26 -5.02 115.64 119.44 3kxy s THR 107 Ca 0.70 -2.00 -0.10 0.00 -1.18 0.00 0.00 61.69 59.12 3kxy s THR 107 Cb -0.12 -2.72 0.14 0.00 1.34 0.00 0.00 72.50 71.14 3kxy s THR 107 CO 0.18 0.00 1.82 0.25 -0.54 0.00 0.00 174.62 176.33 3kxy h LEU 108 N 2.23 0.94 -0.41 4.79 5.85 -1.95 0.00 115.31 126.76 3kxy h LEU 108 Ca -0.40 -0.10 -0.08 0.00 0.84 0.00 0.00 57.88 58.15 3kxy h LEU 108 Cb 1.25 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 42.02 3kxy h LEU 108 CO 0.65 0.77 -0.04 -0.08 -0.34 0.00 0.00 178.44 179.41 3kxy h GLU 109 N 1.03 0.75 -0.43 1.25 4.81 -1.96 -2.28 114.58 117.74 3kxy h GLU 109 Ca 0.26 -0.26 -0.11 0.00 -0.13 0.00 0.00 59.36 59.12 3kxy h GLU 109 Cb 0.05 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.36 3kxy h GLU 109 CO -0.04 0.85 -0.17 0.00 -0.73 0.00 0.00 179.01 178.92 3kxy h PHE 111 N 0.73 -0.39 -0.51 0.00 3.57 -0.94 -2.26 116.94 117.14 3kxy h PHE 111 Ca 0.11 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.59 3kxy h PHE 111 Cb 0.68 0.13 -0.03 0.00 2.79 0.00 0.00 35.95 39.53 3kxy h PHE 111 CO 0.04 -0.11 0.28 0.93 -2.23 0.00 0.00 178.31 177.22 3kxy h GLU 112 N -0.64 0.70 -0.38 1.11 5.08 -1.41 -0.67 114.58 118.37 3kxy h GLU 112 Ca -0.04 -0.07 -0.12 0.00 -1.00 0.00 0.00 59.36 58.13 3kxy h GLU 112 Cb 0.45 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 3kxy h GLU 112 CO 0.07 0.51 -0.22 0.00 -1.00 0.00 0.00 179.01 178.38 3kxy h ALA 113 N 1.60 0.54 -0.54 3.43 0.00 -1.41 -0.52 119.26 122.36 3kxy h ALA 113 Ca 0.18 -0.38 -0.10 0.00 0.00 0.00 0.00 54.91 54.62 3kxy h ALA 113 Cb 0.02 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 3kxy h ALA 113 CO -0.03 0.51 -0.05 1.15 0.00 0.00 0.00 179.25 180.83 3kxy h THR 114 N 0.62 1.26 -0.32 0.00 2.02 -0.84 -1.30 112.91 114.36 3kxy h THR 114 Ca 0.08 -1.18 -0.15 0.00 0.77 0.00 0.00 66.41 65.93 3kxy h THR 114 Cb 0.78 0.90 -0.00 0.00 -1.74 0.00 0.00 68.15 68.08 3kxy h THR 114 CO 0.06 0.42 -0.39 0.25 0.37 0.00 0.00 175.52 176.23 3kxy h LEU 115 N 0.89 0.89 -0.91 2.58 5.85 -1.06 -1.21 115.31 122.34 3kxy h LEU 115 Ca 0.15 -0.49 -0.10 0.00 0.84 0.00 0.00 57.88 58.28 3kxy h LEU 115 Cb 0.59 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 41.35 3kxy h LEU 115 CO 0.04 1.21 -0.26 0.00 -0.34 0.00 0.00 178.44 179.08 3kxy h ALA 116 N 0.71 1.08 -0.14 1.25 0.00 -1.02 -1.78 119.26 119.36 3kxy h ALA 116 Ca 0.04 -0.35 -0.17 0.00 0.00 0.00 0.00 54.91 54.43 3kxy h ALA 116 Cb 0.98 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 3kxy h ALA 116 CO 0.09 0.57 -0.60 -0.97 0.00 0.00 0.00 179.25 178.34 3kxy h ASN 117 N 0.44 0.55 -0.53 0.00 -1.24 -1.16 -2.42 115.58 111.22 3kxy h ASN 117 Ca 0.06 -0.31 -0.06 0.00 0.71 0.00 0.00 56.30 56.70 3kxy h ASN 117 Cb 0.69 -0.16 -0.02 0.00 0.73 0.00 0.00 38.32 39.56 3kxy h ASN 117 CO 0.05 1.02 0.10 0.25 -1.29 0.00 0.00 177.43 177.56 3kxy h LEU 118 N 0.36 0.83 -0.76 0.34 5.85 -0.90 -2.56 115.31 118.47 3kxy h LEU 118 Ca -0.00 -0.25 -0.12 0.00 0.84 0.00 0.00 57.88 58.35 3kxy h LEU 118 Cb 1.15 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.95 3kxy h LEU 118 CO 0.11 0.87 -0.31 -0.07 -0.34 0.00 0.00 178.44 178.70 3kxy h LEU 119 N 0.76 0.60 -0.65 2.25 3.38 -1.32 -0.07 115.31 120.25 3kxy h LEU 119 Ca 0.16 -0.24 0.02 0.00 0.09 0.00 0.00 57.88 57.92 3kxy h LEU 119 Cb 0.39 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.93 3kxy h LEU 119 CO 0.01 0.88 0.42 0.44 0.09 0.00 0.00 178.44 180.28 3kxy h ASP 120 N 0.50 0.71 -0.00 -0.43 3.32 -1.26 -1.15 116.42 118.11 3kxy h ASP 120 Ca 0.06 -0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.08 3kxy h ASP 120 Cb 0.79 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 40.18 3kxy h ASP 120 CO 0.06 0.50 -0.08 0.45 -1.72 0.00 0.00 179.24 178.46 3kxy h HIS 121 N 0.84 0.08 -0.68 4.55 3.86 -1.28 -2.55 115.15 119.97 3kxy h HIS 121 Ca 0.25 -0.04 0.11 0.00 -1.16 0.00 0.00 60.37 59.53 3kxy h HIS 121 Cb -0.04 -0.01 -0.08 0.00 1.06 0.00 0.00 27.41 28.34 3kxy h HIS 121 CO -0.04 0.81 0.27 0.00 0.86 0.00 0.00 177.93 179.83 3kxy h ALA 122 N 0.26 0.92 -0.16 2.45 0.00 -0.99 0.48 119.26 122.22 3kxy h ALA 122 Ca -0.01 0.09 -0.11 0.00 0.00 0.00 0.00 54.91 54.88 3kxy h ALA 122 Cb 0.83 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 3kxy h ALA 122 CO 0.02 -0.18 -0.39 0.93 0.00 0.00 0.00 179.25 179.62 3kxy h GLU 123 N 0.45 0.35 -0.10 0.00 5.08 -1.29 -0.62 114.58 118.45 3kxy h GLU 123 Ca 0.36 -0.17 -0.01 0.00 -1.00 0.00 0.00 59.36 58.54 3kxy h GLU 123 Cb 0.48 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.72 3kxy h GLU 123 CO -0.34 0.69 0.02 0.35 -1.00 0.00 0.00 179.01 178.73 3kxy h PHE 124 N 0.30 0.18 0.00 4.33 3.57 -0.77 -2.91 116.94 121.64 3kxy h PHE 124 Ca 0.03 -0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.49 3kxy h PHE 124 Cb 0.83 -0.05 -0.00 0.00 2.79 0.00 0.00 35.95 39.51 3kxy h PHE 124 CO 0.02 0.35 -0.10 -1.49 -2.23 0.00 0.00 178.31 174.86 3kxy h TRP 125 N -0.05 0.00 0.00 0.41 4.06 -0.80 -2.50 115.95 117.07 3kxy h TRP 125 Ca 0.03 0.00 -0.05 0.00 2.06 0.00 0.00 58.89 60.94 3kxy h TRP 125 Cb 0.26 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 28.41 3kxy h TRP 125 CO 0.01 0.10 -0.22 0.37 -3.56 0.00 0.00 178.44 175.14 3kxy h GLN 126 N 0.00 0.00 0.01 0.49 4.15 -0.91 -2.28 115.11 116.58 3kxy h GLN 126 Ca -0.00 0.00 -0.34 0.00 0.77 0.00 0.00 58.65 59.08 3kxy h GLN 126 Cb 0.54 0.00 -0.06 0.00 0.21 0.00 0.00 27.48 28.18 3kxy h GLN 126 CO 0.01 0.22 -2.08 0.54 -1.93 0.00 0.00 178.83 175.59 3kxy n ARG 127 N -3.59 0.67 -0.04 1.69 1.74 -0.98 -4.53 116.66 111.62 3kxy n ARG 127 Ca -0.01 0.16 -0.14 0.00 -0.77 0.00 0.00 57.85 57.08 3kxy n ARG 127 Cb 0.35 -1.65 -0.12 0.00 -1.02 0.00 0.00 32.46 30.02 3kxy n ARG 127 CO 0.00 0.00 0.00 1.25 -1.52 0.00 0.00 177.63 177.36 3kxy h LEU 128 N 0.01 0.08 -0.41 0.55 5.85 -1.35 -3.38 115.31 116.66 3kxy h LEU 128 Ca -0.43 -0.86 -0.01 0.00 0.84 0.00 0.00 57.88 57.42 3kxy h LEU 128 Cb 2.10 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 43.09 3kxy h LEU 128 CO 0.05 0.93 0.22 -0.07 -0.34 0.00 0.00 178.44 179.23 3kxy h LEU 129 N -0.76 0.51 -9.38 2.25 3.38 -1.66 -3.45 115.31 106.19 3kxy h LEU 129 Ca -0.02 -0.09 -0.54 0.00 0.09 0.00 0.00 57.88 57.32 3kxy h LEU 129 Cb 0.96 -0.13 0.22 0.00 0.09 0.00 0.00 40.66 41.80 3kxy h LEU 129 CO 0.02 0.45 -1.20 -2.65 0.09 0.00 0.00 178.44 175.15 3kxy n PRO 130 N -4.73 -0.10 -0.00 1.13 -0.02 -1.26 -4.63 135.00 125.39 3kxy n PRO 130 Ca 0.00 -0.01 0.04 0.00 -2.02 0.00 0.00 63.50 61.51 3kxy n PRO 130 Cb 0.08 -1.42 -0.06 0.00 -0.02 0.00 0.00 33.50 32.09 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 -2.30 4.32 0.00 0.00 0.00 -1.26 -5.10 121.76 117.41 3kxy s ALA 132 Ca -0.01 -3.52 0.00 0.00 0.00 0.00 0.00 51.96 48.43 3kxy s ALA 132 Cb 0.05 -3.62 0.00 0.00 0.00 0.00 0.00 23.12 19.55 3kxy s ALA 132 CO 0.33 -2.33 0.00 0.43 0.00 0.00 0.00 175.76 174.19