#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxy s ASP 2 N 0.00 2.55 0.22 7.83 1.47 -1.26 -4.88 116.67 122.60 3kxy s ASP 2 Ca 0.00 0.71 -0.06 0.00 1.18 0.00 0.00 52.55 54.38 3kxy s ASP 2 Cb 0.00 -1.07 0.20 0.00 -0.34 0.00 0.00 42.92 41.70 3kxy s ASP 2 CO 0.00 -3.12 1.75 0.25 0.68 0.00 0.00 175.17 174.73 3kxy h LEU 3 N -1.90 1.00 -0.82 2.11 5.85 -2.00 -2.82 115.31 116.74 3kxy h LEU 3 Ca -0.48 -0.20 0.00 0.00 0.84 0.00 0.00 57.88 58.04 3kxy h LEU 3 Cb 1.30 -0.26 -0.04 0.00 0.37 0.00 0.00 40.66 42.02 3kxy h LEU 3 CO 0.48 0.96 0.52 0.74 -0.34 0.00 0.00 178.44 180.79 3kxy h THR 4 N 1.02 1.22 -0.38 1.05 2.02 -1.97 -1.77 112.91 114.09 3kxy h THR 4 Ca 0.21 -0.46 -0.09 0.00 0.77 0.00 0.00 66.41 66.84 3kxy h THR 4 Cb 0.35 0.05 -0.02 0.00 -1.74 0.00 0.00 68.15 66.79 3kxy h THR 4 CO -0.00 0.23 -0.14 -1.28 0.37 0.00 0.00 175.52 174.70 3kxy h SER 5 N 1.13 0.68 -0.30 4.18 0.87 -1.88 -1.30 113.55 116.93 3kxy h SER 5 Ca 0.30 -0.20 -0.15 0.00 -1.23 0.00 0.00 61.79 60.51 3kxy h SER 5 Cb -0.08 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 61.69 3kxy h SER 5 CO -0.06 0.84 -0.37 0.11 -0.53 0.00 0.00 176.83 176.82 3kxy h LYS 6 N 0.62 0.84 -0.43 2.24 1.57 -1.23 -2.65 116.57 117.53 3kxy h LYS 6 Ca 0.10 -0.42 -0.15 0.00 -1.87 0.00 0.00 60.65 58.31 3kxy h LYS 6 Cb 0.60 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.90 3kxy h LYS 6 CO 0.04 1.06 -0.31 0.28 -0.57 0.00 0.00 179.45 179.95 3kxy h VAL 7 N 0.69 1.27 -0.93 0.50 2.07 -1.12 -1.66 116.25 117.07 3kxy h VAL 7 Ca 0.06 -1.49 0.02 0.00 0.82 0.00 0.00 66.70 66.11 3kxy h VAL 7 Cb 0.93 1.27 -0.05 0.00 -1.52 0.00 0.00 31.29 31.92 3kxy h VAL 7 CO 0.09 0.50 0.62 0.78 0.02 0.00 0.00 177.57 179.58 3kxy h ASN 8 N 0.81 1.05 -0.39 0.57 2.35 -1.20 0.21 115.58 118.99 3kxy h ASN 8 Ca 0.08 -0.02 -0.14 0.00 -0.55 0.00 0.00 56.30 55.67 3kxy h ASN 8 Cb 0.91 -0.26 -0.01 0.00 0.05 0.00 0.00 38.32 39.01 3kxy h ASN 8 CO 0.08 0.75 -0.29 -0.09 -1.65 0.00 0.00 177.43 176.24 3kxy h ARG 9 N 1.24 0.88 -0.63 0.81 9.65 -1.35 0.16 114.38 125.14 3kxy h ARG 9 Ca 0.35 -0.43 -0.04 0.00 -1.10 0.00 0.00 59.98 58.76 3kxy h ARG 9 Cb -0.10 -0.00 -0.03 0.00 -1.39 0.00 0.00 29.97 28.45 3kxy h ARG 9 CO -0.09 1.08 0.24 1.25 2.80 0.00 0.00 179.97 185.25 3kxy h LEU 10 N 0.70 0.87 -0.79 3.80 6.46 -0.68 -0.42 115.31 125.24 3kxy h LEU 10 Ca 0.07 -0.18 -0.13 0.00 -0.12 0.00 0.00 57.88 57.53 3kxy h LEU 10 Cb 0.87 -0.23 -0.01 0.00 -0.73 0.00 0.00 40.66 40.56 3kxy h LEU 10 CO 0.08 0.81 -0.54 -0.07 -0.62 0.00 0.00 178.44 178.10 3kxy h LEU 11 N 0.88 0.20 -0.50 2.25 3.38 -0.56 -1.79 115.31 119.17 3kxy h LEU 11 Ca 0.21 -0.10 -0.10 0.00 0.09 0.00 0.00 57.88 57.98 3kxy h LEU 11 Cb 0.22 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 3kxy h LEU 11 CO -0.02 0.70 -0.08 0.00 0.09 0.00 0.00 178.44 179.13 3kxy h ALA 12 N 1.31 0.68 -0.39 1.53 0.00 -0.48 0.80 119.26 122.71 3kxy h ALA 12 Ca 0.00 -0.33 -0.12 0.00 0.00 0.00 0.00 54.91 54.46 3kxy h ALA 12 Cb 0.99 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.59 3kxy h ALA 12 CO 0.08 0.56 -0.25 1.49 0.00 0.00 0.00 179.25 181.12 3kxy h GLU 13 N 0.79 0.80 -0.29 0.00 4.81 -1.02 -2.45 114.58 117.22 3kxy h GLU 13 Ca 0.13 -0.34 -0.07 0.00 -0.13 0.00 0.00 59.36 58.95 3kxy h GLU 13 Cb 0.62 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.96 3kxy h GLU 13 CO 0.04 0.97 -0.13 0.35 -0.73 0.00 0.00 179.01 179.51 3kxy h PHE 14 N 0.69 0.52 -0.44 0.92 3.57 -1.06 -2.89 116.94 118.25 3kxy h PHE 14 Ca 0.09 -0.08 -0.06 0.00 3.53 0.00 0.00 57.97 61.45 3kxy h PHE 14 Cb 0.78 -0.14 -0.02 0.00 2.79 0.00 0.00 35.95 39.36 3kxy h PHE 14 CO 0.04 0.60 0.04 0.00 -2.23 0.00 0.00 178.31 176.76 3kxy h ALA 15 N 1.42 0.58 -0.21 2.41 0.00 -0.59 -2.93 119.26 119.94 3kxy h ALA 15 Ca 0.08 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 3kxy h ALA 15 Cb 0.49 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 3kxy h ALA 15 CO 0.03 0.33 -0.03 0.78 0.00 0.00 0.00 179.25 180.36 3kxy h GLY 16 N 0.59 0.34 1.55 0.00 0.00 -1.24 -0.53 103.07 103.78 3kxy h GLY 16 Ca 0.13 -0.18 -0.24 0.00 0.00 0.00 0.00 47.33 47.03 3kxy h GLY 16 CO 0.01 0.17 -1.03 3.21 0.00 0.00 0.00 176.54 178.90 3kxy h ARG 17 N 0.31 0.38 0.00 4.80 3.08 -1.44 -3.30 114.38 118.21 3kxy h ARG 17 Ca 0.07 -0.47 -0.06 0.00 0.07 0.00 0.00 59.98 59.60 3kxy h ARG 17 Cb 0.26 0.15 -0.01 0.00 0.08 0.00 0.00 29.97 30.45 3kxy h ARG 17 CO 0.01 1.15 -0.70 -0.84 -1.07 0.00 0.00 179.97 178.52 3kxy h ILE 18 N 0.19 0.28 0.00 2.04 3.07 -1.34 -3.48 117.51 118.28 3kxy h ILE 18 Ca -0.10 -1.46 0.00 0.00 1.55 0.00 0.00 64.86 64.85 3kxy h ILE 18 Cb 1.69 1.94 0.00 0.00 -0.27 0.00 0.00 36.82 40.18 3kxy h ILE 18 CO 0.18 0.16 0.00 0.61 -1.05 0.00 0.00 178.15 178.05 3kxy n GLY 19 N 1.21 1.67 3.88 0.16 0.00 -0.66 -5.12 105.19 106.34 3kxy n GLY 19 Ca -0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 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 4.30 0.15 0.99 1.43 -0.30 -5.02 118.68 120.23 3kxy s LEU 20 Ca 0.00 0.34 -0.16 0.00 -1.03 0.00 0.00 54.13 53.27 3kxy s LEU 20 Cb 0.00 -2.47 0.03 0.00 0.03 0.00 0.00 46.19 43.78 3kxy s LEU 20 CO 0.00 0.29 1.80 -0.65 0.23 0.00 0.00 176.35 178.02 3kxy h PRO 21 N 4.06 0.45 -3.13 1.29 0.11 -1.99 -3.36 132.00 129.43 3kxy h PRO 21 Ca -0.50 -0.03 -0.02 0.00 0.11 0.00 0.00 66.00 65.57 3kxy h PRO 21 Cb 1.19 -0.10 -0.11 0.00 0.11 0.00 0.00 31.00 32.09 3kxy h PRO 21 CO 0.66 0.30 0.13 -1.54 -0.21 0.00 0.00 178.00 177.34 3kxy s SER 22 N -5.50 -0.41 -0.30 -2.05 1.04 -1.26 -4.91 113.70 100.31 3kxy s SER 22 Ca -0.13 -0.22 -0.01 0.00 0.48 0.00 0.00 55.95 56.07 3kxy s SER 22 Cb 0.11 0.59 0.19 0.00 0.10 0.00 0.00 66.02 67.01 3kxy s SER 22 CO 0.72 -1.01 0.69 -0.22 0.98 0.00 0.00 173.24 174.40 3kxy s LEU 23 N -2.80 -1.27 0.26 2.42 2.96 -1.26 -5.00 118.68 113.99 3kxy s LEU 23 Ca 0.04 0.55 0.02 0.00 -0.22 0.00 0.00 54.13 54.52 3kxy s LEU 23 Cb -0.01 1.97 -0.04 0.00 0.50 0.00 0.00 46.19 48.61 3kxy s LEU 23 CO -0.08 -0.24 0.14 -0.94 -1.32 0.00 0.00 176.35 173.91 3kxy s SER 24 N 2.87 1.08 0.55 3.68 1.04 -1.26 -3.54 113.70 118.12 3kxy s SER 24 Ca 0.15 -1.47 -0.16 0.00 0.48 0.00 0.00 55.95 54.96 3kxy s SER 24 Cb -0.12 0.32 -0.06 0.00 0.10 0.00 0.00 66.02 66.26 3kxy s SER 24 CO -0.21 -0.83 1.02 -0.76 0.98 0.00 0.00 173.24 173.43 3kxy s LEU 25 N -3.30 3.56 0.00 2.42 1.43 -1.26 -4.65 118.68 116.88 3kxy s LEU 25 Ca 0.37 1.67 -0.15 0.00 -1.03 0.00 0.00 54.13 54.99 3kxy s LEU 25 Cb 0.06 -4.52 0.22 0.00 0.03 0.00 0.00 46.19 41.98 3kxy s LEU 25 CO 0.15 -0.83 0.82 -0.67 0.23 0.00 0.00 176.35 176.05 3kxy n ASP 26 N -1.79 -1.64 0.23 2.29 -0.08 0.26 -4.73 116.55 111.09 3kxy n ASP 26 Ca 0.07 -1.02 0.10 0.00 -1.51 0.00 0.00 54.79 52.43 3kxy n ASP 26 Cb 0.54 -0.74 0.53 0.00 2.34 0.00 0.00 41.12 43.79 3kxy n ASP 26 CO 0.00 0.00 0.00 -0.33 0.12 0.00 0.00 177.20 176.99 3kxy h GLU 27 N 0.00 0.00 -0.13 -0.67 5.08 -1.97 -1.70 114.58 115.19 3kxy h GLU 27 Ca -0.30 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.06 3kxy h GLU 27 Cb 0.92 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.17 3kxy h GLU 27 CO 0.20 0.21 0.00 0.39 -1.00 0.00 0.00 179.01 178.81 3kxy n GLU 28 N -3.50 2.13 -2.36 2.33 -0.58 -1.26 -4.95 120.64 112.45 3kxy n GLU 28 Ca -0.01 -1.66 0.00 0.00 -0.42 0.00 0.00 57.16 55.07 3kxy n GLU 28 Cb 0.38 -1.47 0.00 0.00 -0.57 0.00 0.00 31.44 29.78 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 1.31 0.96 3.27 0.62 0.00 -0.64 -4.84 105.19 105.88 3kxy n GLY 29 Ca 0.17 -0.64 -0.17 0.00 0.00 0.00 0.00 46.02 45.38 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 -4.72 1.12 -0.27 1.61 -1.94 -1.26 -2.08 119.30 111.76 3kxy s MET 30 Ca 0.00 -1.40 -0.15 0.00 -1.71 0.00 0.00 55.69 52.43 3kxy s MET 30 Cb 0.00 -0.89 0.08 0.00 2.01 0.00 0.00 34.83 36.03 3kxy s MET 30 CO 0.00 0.15 0.66 0.00 -0.01 0.00 0.00 175.02 175.82 3kxy s ALA 31 N -2.70 -1.79 0.03 3.03 0.00 -1.07 0.92 121.76 120.18 3kxy s ALA 31 Ca 0.15 2.32 0.06 0.00 0.00 0.00 0.00 51.96 54.49 3kxy s ALA 31 Cb -0.02 -1.38 -0.03 0.00 0.00 0.00 0.00 23.12 21.69 3kxy s ALA 31 CO 0.03 -0.38 -0.17 -1.54 0.00 0.00 0.00 175.76 173.70 3kxy s SER 32 N 1.65 3.89 0.11 0.00 1.04 -1.26 -0.31 113.70 118.82 3kxy s SER 32 Ca -0.10 -0.38 0.07 0.00 0.48 0.00 0.00 55.95 56.03 3kxy s SER 32 Cb -0.06 -0.67 -0.04 0.00 0.10 0.00 0.00 66.02 65.35 3kxy s SER 32 CO -0.19 0.27 -0.17 -0.76 0.98 0.00 0.00 173.24 173.36 3kxy s LEU 33 N -1.36 2.35 -0.28 2.42 1.43 0.99 -4.99 118.68 119.24 3kxy s LEU 33 Ca 0.15 -0.73 0.02 0.00 -1.03 0.00 0.00 54.13 52.53 3kxy s LEU 33 Cb -0.11 -0.71 0.07 0.00 0.03 0.00 0.00 46.19 45.47 3kxy s LEU 33 CO 0.05 -0.04 -0.04 -0.22 0.23 0.00 0.00 176.35 176.33 3kxy s LEU 34 N -2.15 3.48 -0.14 1.79 2.96 -1.26 -0.54 118.68 122.83 3kxy s LEU 34 Ca 0.07 -1.55 -0.18 0.00 -0.22 0.00 0.00 54.13 52.25 3kxy s LEU 34 Cb -0.08 -1.43 -0.04 0.00 0.50 0.00 0.00 46.19 45.14 3kxy s LEU 34 CO 0.04 -0.26 0.49 -0.36 -1.32 0.00 0.00 176.35 174.94 3kxy s PHE 35 N 1.16 3.48 -1.58 5.38 0.08 -0.19 -4.20 117.98 122.11 3kxy s PHE 35 Ca -0.02 0.87 0.00 0.00 0.12 0.00 0.00 56.93 57.90 3kxy s PHE 35 Cb -0.19 -2.59 0.00 0.00 -0.57 0.00 0.00 43.02 39.67 3kxy s PHE 35 CO -0.07 0.10 0.00 -0.25 -0.10 0.00 0.00 175.22 174.90 3kxy n ASP 36 N 3.95 -3.98 -0.42 1.36 8.00 -1.26 -1.35 116.55 122.85 3kxy n ASP 36 Ca -0.06 0.37 -0.05 0.00 0.71 0.00 0.00 54.79 55.75 3kxy n ASP 36 Cb 0.51 -3.63 -0.02 0.00 -0.02 0.00 0.00 41.12 37.96 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 -1.95 -1.38 0.02 -1.24 1.02 -1.26 -4.76 120.64 111.09 3kxy n GLU 37 Ca -0.15 0.61 0.00 0.00 -0.02 0.00 0.00 57.16 57.60 3kxy n GLU 37 Cb 0.49 -4.76 0.00 0.00 -0.02 0.00 0.00 31.44 27.15 3kxy n GLU 37 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 3kxy n GLN 38 N -0.84 0.00 -2.67 3.49 6.02 -0.46 -5.02 117.38 117.91 3kxy n GLN 38 Ca -0.05 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.51 3kxy n GLN 38 Cb 0.43 -0.14 -0.03 0.00 1.02 0.00 0.00 30.24 31.52 3kxy n GLN 38 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 3kxy s VAL 39 N -1.31 4.37 -0.14 5.09 1.01 -0.89 -4.91 120.40 123.63 3kxy s VAL 39 Ca 0.00 1.27 -0.16 0.00 0.00 0.00 0.00 61.98 63.09 3kxy s VAL 39 Cb 0.00 -4.50 -0.04 0.00 0.00 0.00 0.00 36.38 31.84 3kxy s VAL 39 CO 0.00 -0.79 0.41 -0.83 0.00 0.00 0.00 175.10 173.88 3kxy s GLY 40 N 2.16 2.29 -0.05 4.51 0.00 -1.26 -1.02 107.32 113.95 3kxy s GLY 40 Ca 0.44 -0.32 0.06 0.00 0.00 0.00 0.00 44.72 44.90 3kxy s GLY 40 CO 0.25 0.66 -0.22 0.14 0.00 0.00 0.00 173.10 173.94 3kxy s VAL 41 N 0.66 2.36 -0.05 1.40 1.01 0.30 -0.92 120.40 125.16 3kxy s VAL 41 Ca 0.22 -0.97 0.04 0.00 0.00 0.00 0.00 61.98 61.27 3kxy s VAL 41 Cb -0.14 -1.87 0.00 0.00 0.00 0.00 0.00 36.38 34.37 3kxy s VAL 41 CO 0.08 0.57 -0.16 0.28 0.00 0.00 0.00 175.10 175.87 3kxy s THR 42 N -0.40 1.39 -0.13 3.92 -1.32 0.55 -0.01 115.64 119.64 3kxy s THR 42 Ca 0.04 -0.68 -0.06 0.00 -1.21 0.00 0.00 61.69 59.78 3kxy s THR 42 Cb -0.12 -1.21 -0.04 0.00 -1.51 0.00 0.00 72.50 69.63 3kxy s THR 42 CO 0.02 0.40 0.08 -0.76 -2.21 0.00 0.00 174.62 172.14 3kxy s LEU 43 N 0.18 3.98 -0.22 9.08 1.43 0.58 -1.53 118.68 132.18 3kxy s LEU 43 Ca -0.07 0.26 -0.02 0.00 -1.03 0.00 0.00 54.13 53.27 3kxy s LEU 43 Cb -0.13 -1.96 0.07 0.00 0.03 0.00 0.00 46.19 44.20 3kxy s LEU 43 CO 0.03 0.33 0.04 -0.76 0.23 0.00 0.00 176.35 176.22 3kxy s LEU 44 N -0.57 1.52 -0.41 1.79 1.43 0.04 -2.60 118.68 119.87 3kxy s LEU 44 Ca 0.11 -1.04 -0.20 0.00 -1.03 0.00 0.00 54.13 51.97 3kxy s LEU 44 Cb -0.12 -0.70 0.02 0.00 0.03 0.00 0.00 46.19 45.41 3kxy s LEU 44 CO 0.02 -0.32 0.63 -0.22 0.23 0.00 0.00 176.35 176.69 3kxy s LEU 45 N 1.77 4.43 -1.00 1.79 2.96 -0.88 -0.10 118.68 127.64 3kxy s LEU 45 Ca 0.01 -0.19 -0.16 0.00 -0.22 0.00 0.00 54.13 53.56 3kxy s LEU 45 Cb -0.17 -2.73 0.16 0.00 0.50 0.00 0.00 46.19 43.95 3kxy s LEU 45 CO -0.12 -0.71 1.16 -0.76 -1.32 0.00 0.00 176.35 174.60 3kxy s LEU 46 N 2.75 5.37 0.25 -0.68 1.43 -0.31 -4.86 118.68 122.62 3kxy s LEU 46 Ca 0.23 -2.48 -0.03 0.00 -1.03 0.00 0.00 54.13 50.81 3kxy s LEU 46 Cb -0.14 -2.36 0.48 0.00 0.03 0.00 0.00 46.19 44.19 3kxy s LEU 46 CO 0.17 -0.86 1.74 0.00 0.23 0.00 0.00 176.35 177.63 3kxy h ALA 47 N 8.11 1.13 -0.10 4.21 0.00 -1.95 0.47 119.26 131.14 3kxy h ALA 47 Ca 0.19 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 3kxy h ALA 47 Cb 0.98 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.81 3kxy h ALA 47 CO 1.09 -0.17 0.03 1.05 0.00 0.00 0.00 179.25 181.25 3kxy h GLU 48 N 0.51 0.15 0.00 0.00 9.09 -1.96 -2.83 114.58 119.54 3kxy h GLU 48 Ca 0.43 -0.04 0.00 0.00 0.05 0.00 0.00 59.36 59.80 3kxy h GLU 48 Cb 0.63 -0.02 0.00 0.00 -1.65 0.00 0.00 28.75 27.71 3kxy h GLU 48 CO -0.38 0.32 0.00 0.00 0.05 0.00 0.00 179.01 179.00 3kxy h ARG 49 N -0.05 0.00 -5.82 1.06 2.47 -1.69 -3.46 114.38 106.88 3kxy h ARG 49 Ca 0.03 0.00 -0.37 0.00 -1.26 0.00 0.00 59.98 58.38 3kxy h ARG 49 Cb 0.24 0.00 0.13 0.00 -1.65 0.00 0.00 29.97 28.69 3kxy h ARG 49 CO -0.00 0.00 -0.75 0.39 0.56 0.00 0.00 179.97 180.17 3kxy n GLU 50 N -2.42 -6.69 -4.01 0.04 1.02 0.15 -4.95 120.64 103.78 3kxy n GLU 50 Ca 0.02 0.79 -0.12 0.00 -0.02 0.00 0.00 57.16 57.83 3kxy n GLU 50 Cb 0.28 -5.75 -0.13 0.00 -0.02 0.00 0.00 31.44 25.83 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 -5.82 0.29 -0.24 3.49 0.52 -1.10 -1.82 118.95 114.27 3kxy s ARG 51 Ca 0.22 -0.36 -0.06 0.00 -0.52 0.00 0.00 55.73 55.00 3kxy s ARG 51 Cb -0.10 -0.13 -0.02 0.00 0.52 0.00 0.00 34.95 35.22 3kxy s ARG 51 CO 0.75 0.02 0.04 -1.17 0.02 0.00 0.00 175.30 174.97 3kxy s LEU 52 N -0.74 3.31 -0.08 2.53 2.96 0.08 -1.17 118.68 125.57 3kxy s LEU 52 Ca -0.06 -0.27 -0.10 0.00 -0.22 0.00 0.00 54.13 53.48 3kxy s LEU 52 Cb -0.05 -1.87 -0.05 0.00 0.50 0.00 0.00 46.19 44.72 3kxy s LEU 52 CO -0.00 -0.04 0.24 -0.76 -1.32 0.00 0.00 176.35 174.47 3kxy s LEU 53 N 1.58 4.42 -0.07 -0.68 1.43 0.86 -1.03 118.68 125.18 3kxy s LEU 53 Ca 0.06 0.64 0.04 0.00 -1.03 0.00 0.00 54.13 53.85 3kxy s LEU 53 Cb -0.15 -2.26 0.00 0.00 0.03 0.00 0.00 46.19 43.82 3kxy s LEU 53 CO 0.02 0.38 -0.20 -0.76 0.23 0.00 0.00 176.35 176.02 3kxy s LEU 54 N -1.03 1.94 -0.02 1.79 1.02 0.79 -0.78 118.68 122.39 3kxy s LEU 54 Ca 0.18 -0.44 0.02 0.00 0.02 0.00 0.00 54.13 53.91 3kxy s LEU 54 Cb -0.14 -1.16 0.01 0.00 0.02 0.00 0.00 46.19 44.92 3kxy s LEU 54 CO 0.07 0.15 -0.07 -1.61 0.02 0.00 0.00 176.35 174.91 3kxy s GLU 55 N 0.24 0.77 -0.01 1.70 2.02 -0.58 -1.11 118.70 121.72 3kxy s GLU 55 Ca -0.11 -0.23 0.03 0.00 0.02 0.00 0.00 54.97 54.69 3kxy s GLU 55 Cb -0.15 -0.74 -0.01 0.00 0.10 0.00 0.00 34.13 33.33 3kxy s GLU 55 CO 0.05 0.07 -0.12 0.00 0.02 0.00 0.00 175.26 175.29 3kxy s ALA 56 N 0.26 0.99 -0.05 5.21 0.00 -0.94 -0.33 121.76 126.90 3kxy s ALA 56 Ca -0.03 -0.49 -0.30 0.00 0.00 0.00 0.00 51.96 51.14 3kxy s ALA 56 Cb -0.08 -0.27 -0.03 0.00 0.00 0.00 0.00 23.12 22.74 3kxy s ALA 56 CO 0.00 0.23 1.12 -0.51 0.00 0.00 0.00 175.76 176.60 3kxy s ASP 57 N -0.19 7.15 -0.03 0.00 1.01 -0.09 -2.15 116.67 122.38 3kxy s ASP 57 Ca 0.03 1.74 -0.02 0.00 0.71 0.00 0.00 52.55 55.01 3kxy s ASP 57 Cb -0.06 -2.56 -0.01 0.00 1.01 0.00 0.00 42.92 41.30 3kxy s ASP 57 CO -0.00 -0.49 -0.05 0.52 0.21 0.00 0.00 175.17 175.36 3kxy n VAL 58 N 4.41 0.21 -3.87 -1.27 0.31 0.12 -4.34 118.33 113.91 3kxy n VAL 58 Ca 0.09 0.45 -0.09 0.00 -0.01 0.00 0.00 64.34 64.78 3kxy n VAL 58 Cb 0.47 -1.62 -0.08 0.00 -0.91 0.00 0.00 33.84 31.70 3kxy n VAL 58 CO 0.00 0.00 0.00 0.68 -1.32 0.00 0.00 176.83 176.19 3kxy s VAL 59 N -1.26 0.13 0.21 2.52 -7.23 -1.24 -4.52 120.40 109.01 3kxy s VAL 59 Ca -0.04 -1.09 -0.24 0.00 -1.81 0.00 0.00 61.98 58.81 3kxy s VAL 59 Cb 0.01 -1.12 -0.08 0.00 0.56 0.00 0.00 36.38 35.74 3kxy s VAL 59 CO 0.06 -0.60 0.78 -0.83 -0.31 0.00 0.00 175.10 174.20 3kxy s GLY 60 N -2.46 2.80 0.56 2.32 0.00 -1.26 -0.62 107.32 108.67 3kxy s GLY 60 Ca -0.00 0.32 0.26 0.00 0.00 0.00 0.00 44.72 45.30 3kxy s GLY 60 CO -0.07 0.77 2.11 1.19 0.00 0.00 0.00 173.10 177.09 3kxy h ILE 61 N 3.02 0.63 0.00 0.90 6.09 -1.42 -1.69 117.51 125.04 3kxy h ILE 61 Ca -0.47 0.00 0.00 0.00 -1.37 0.00 0.00 64.86 63.02 3kxy h ILE 61 Cb 1.20 0.87 0.00 0.00 0.47 0.00 0.00 36.82 39.36 3kxy h ILE 61 CO 0.66 0.00 0.00 -2.24 -3.07 0.00 0.00 178.15 173.50 3kxy h ASP 62 N 0.00 0.00 -0.01 2.19 2.03 -1.93 -1.96 116.42 116.74 3kxy h ASP 62 Ca 0.09 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.39 3kxy h ASP 62 Cb 0.45 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.95 3kxy h ASP 62 CO -0.00 0.00 -0.49 0.52 -1.03 0.00 0.00 179.24 178.24 3kxy n VAL 63 N -2.69 0.00 -3.43 4.15 0.31 -0.64 -4.95 118.33 111.08 3kxy n VAL 63 Ca 0.00 -0.26 -0.37 0.00 -0.01 0.00 0.00 64.34 63.70 3kxy n VAL 63 Cb 0.20 1.19 -0.07 0.00 -0.91 0.00 0.00 33.84 34.25 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 -2.37 4.24 0.06 7.52 1.43 -0.74 -2.92 118.68 125.90 3kxy s LEU 64 Ca 0.14 0.61 -0.30 0.00 -1.03 0.00 0.00 54.13 53.55 3kxy s LEU 64 Cb 0.15 -2.51 -0.04 0.00 0.03 0.00 0.00 46.19 43.82 3kxy s LEU 64 CO 0.54 0.03 0.99 -0.83 0.23 0.00 0.00 176.35 177.30 3kxy s GLY 65 N 0.64 2.93 0.56 -3.19 0.00 -1.26 -5.00 107.32 102.01 3kxy s GLY 65 Ca 0.20 0.58 -0.21 0.00 0.00 0.00 0.00 44.72 45.29 3kxy s GLY 65 CO 0.07 1.60 1.30 -2.21 0.00 0.00 0.00 173.10 173.87 3kxy n GLU 66 N 3.36 1.52 0.00 2.90 4.07 -1.26 -3.77 120.64 127.47 3kxy n GLU 66 Ca 0.04 0.56 0.00 0.00 -0.06 0.00 0.00 57.16 57.71 3kxy n GLU 66 Cb 0.50 -2.52 0.00 0.00 -0.06 0.00 0.00 31.44 29.36 3kxy n GLU 66 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 3kxy n GLY 67 N 0.84 1.01 0.09 8.31 0.00 -1.26 -4.98 105.19 109.20 3kxy n GLY 67 Ca 0.12 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.09 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 1.01 -0.23 -0.61 -2.65 -1.98 -3.31 117.51 109.73 3kxy h ILE 68 Ca 0.00 -2.65 -0.08 0.00 1.03 0.00 0.00 64.86 63.16 3kxy h ILE 68 Cb 0.00 2.45 -0.01 0.00 -2.05 0.00 0.00 36.82 37.20 3kxy h ILE 68 CO 0.00 0.57 -0.19 -0.26 0.03 0.00 0.00 178.15 178.31 3kxy h PHE 69 N 0.00 0.45 0.00 0.16 0.04 -1.94 0.25 116.94 115.90 3kxy h PHE 69 Ca -0.13 -0.08 -0.03 0.00 2.80 0.00 0.00 57.97 60.53 3kxy h PHE 69 Cb 1.74 -0.12 -0.00 0.00 2.20 0.00 0.00 35.95 39.77 3kxy h PHE 69 CO 0.00 0.58 -0.16 -0.09 -0.60 0.00 0.00 178.31 178.03 3kxy h ARG 70 N 0.38 0.00 0.12 1.51 2.43 -2.00 0.67 114.38 117.49 3kxy h ARG 70 Ca 0.07 0.00 -0.32 0.00 -0.81 0.00 0.00 59.98 58.92 3kxy h ARG 70 Cb 0.54 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.09 3kxy h ARG 70 CO 0.04 0.16 -1.64 1.96 -1.51 0.00 0.00 179.97 178.98 3kxy h GLN 71 N 0.00 0.25 -0.62 0.20 4.20 -1.39 -2.97 115.11 114.78 3kxy h GLN 71 Ca -0.00 -0.43 -0.09 0.00 0.06 0.00 0.00 58.65 58.18 3kxy h GLN 71 Cb 0.31 0.16 -0.02 0.00 0.30 0.00 0.00 27.48 28.23 3kxy h GLN 71 CO 0.02 1.11 0.03 -0.07 -0.67 0.00 0.00 178.83 179.25 3kxy h LEU 72 N 0.07 1.05 -1.08 1.46 3.38 -0.21 0.13 115.31 120.11 3kxy h LEU 72 Ca -0.28 -0.29 -0.09 0.00 0.09 0.00 0.00 57.88 57.31 3kxy h LEU 72 Cb 2.03 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.49 3kxy h LEU 72 CO 0.15 1.09 -0.30 0.00 0.09 0.00 0.00 178.44 179.47 3kxy h ALA 73 N 1.02 1.23 -0.21 1.53 0.00 -1.00 -1.26 119.26 120.58 3kxy h ALA 73 Ca 0.18 -0.34 -0.15 0.00 0.00 0.00 0.00 54.91 54.60 3kxy h ALA 73 Cb 0.53 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 3kxy h ALA 73 CO 0.03 0.51 -0.50 1.03 0.00 0.00 0.00 179.25 180.32 3kxy h SER 74 N 0.25 0.62 -0.56 0.00 0.87 -1.25 -3.04 113.55 110.43 3kxy h SER 74 Ca 0.03 -0.31 -0.09 0.00 -1.23 0.00 0.00 61.79 60.19 3kxy h SER 74 Cb 0.66 -0.18 -0.02 0.00 -0.44 0.00 0.00 62.40 62.42 3kxy h SER 74 CO 0.05 1.01 0.02 0.15 -0.53 0.00 0.00 176.83 177.53 3kxy h PHE 75 N 0.44 1.09 -0.35 2.24 3.57 -0.32 -2.98 116.94 120.64 3kxy h PHE 75 Ca 0.02 -0.17 0.09 0.00 3.53 0.00 0.00 57.97 61.44 3kxy h PHE 75 Cb 1.03 -0.29 -0.02 0.00 2.79 0.00 0.00 35.95 39.47 3kxy h PHE 75 CO 0.04 0.96 0.25 -0.91 -2.23 0.00 0.00 178.31 176.42 3kxy h ASN 76 N 0.93 0.04 0.35 0.41 4.21 -1.12 0.68 115.58 121.08 3kxy h ASN 76 Ca 0.17 0.00 -0.03 0.00 1.21 0.00 0.00 56.30 57.65 3kxy h ASN 76 Cb 0.52 -0.01 -0.00 0.00 -1.12 0.00 0.00 38.32 37.71 3kxy h ASN 76 CO 0.03 0.03 -0.14 -0.09 -1.29 0.00 0.00 177.43 175.97 3kxy h ARG 77 N 0.05 0.00 -0.62 0.81 2.43 -1.54 -2.50 114.38 113.01 3kxy h ARG 77 Ca 0.16 0.00 -0.43 0.00 -0.81 0.00 0.00 59.98 58.90 3kxy h ARG 77 Cb 0.59 0.00 -0.29 0.00 -0.42 0.00 0.00 29.97 29.85 3kxy h ARG 77 CO -0.01 0.14 -0.38 0.72 -1.51 0.00 0.00 179.97 178.92 3kxy n HIS 78 N -3.74 2.16 0.18 2.20 8.25 0.21 -4.73 115.22 119.75 3kxy n HIS 78 Ca -0.02 -2.14 0.03 0.00 -0.26 0.00 0.00 57.72 55.34 3kxy n HIS 78 Cb 0.25 -0.53 0.32 0.00 1.12 0.00 0.00 29.99 31.15 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 1.78 0.00 0.00 4.41 0.09 -1.18 -2.96 115.95 118.09 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 1.39 0.00 0.00 0.00 0.08 0.00 0.00 29.16 30.63 3kxy h TRP 79 CO 0.97 0.43 0.00 -2.39 0.09 0.00 0.00 178.44 177.53 3kxy n HIS 80 N -3.75 0.00 0.46 0.12 1.44 -1.26 0.44 115.22 112.67 3kxy n HIS 80 Ca -0.01 0.00 0.13 0.00 -2.01 0.00 0.00 57.72 55.83 3kxy n HIS 80 Cb 0.50 -0.40 0.28 0.00 0.12 0.00 0.00 29.99 30.48 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 -1.92 -3.37 114.38 110.78 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 0.08 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.13 3kxy h ARG 81 CO 0.00 0.00 -0.12 1.19 -1.07 0.00 0.00 179.97 179.97 3kxy n PHE 82 N -2.54 0.00 -3.15 3.04 3.72 -0.22 -5.03 117.46 113.28 3kxy n PHE 82 Ca 0.05 0.00 -0.15 0.00 -0.05 0.00 0.00 57.45 57.30 3kxy n PHE 82 Cb 0.47 0.00 0.06 0.00 -0.94 0.00 0.00 39.48 39.07 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 -0.30 -3.66 -3.67 4.37 8.00 0.17 -5.04 116.55 116.42 3kxy n ASP 83 Ca 0.00 -0.41 -0.10 0.00 0.71 0.00 0.00 54.79 55.00 3kxy n ASP 83 Cb 0.00 -3.72 -0.10 0.00 -0.02 0.00 0.00 41.12 37.28 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 -5.26 -0.43 0.07 0.64 1.43 -1.17 -4.62 118.68 109.33 3kxy s LEU 84 Ca 0.22 0.90 0.08 0.00 -1.03 0.00 0.00 54.13 54.30 3kxy s LEU 84 Cb -0.10 1.24 -0.04 0.00 0.03 0.00 0.00 46.19 47.33 3kxy s LEU 84 CO 0.51 -0.22 -0.19 -1.38 0.23 0.00 0.00 176.35 175.30 3kxy s HIS 85 N 2.26 2.51 0.45 0.29 -3.43 -1.21 -4.64 115.29 111.52 3kxy s HIS 85 Ca -0.03 -0.28 -0.14 0.00 -0.80 0.00 0.00 55.06 53.81 3kxy s HIS 85 Cb -0.11 -1.40 -0.07 0.00 -1.43 0.00 0.00 32.58 29.56 3kxy s HIS 85 CO -0.12 0.29 0.86 -0.06 -2.00 0.00 0.00 174.74 173.72 3kxy s PHE 86 N -1.00 3.45 0.37 0.38 0.08 -1.26 -2.03 117.98 117.97 3kxy s PHE 86 Ca 0.15 1.25 -0.04 0.00 0.12 0.00 0.00 56.93 58.41 3kxy s PHE 86 Cb -0.10 -2.61 0.02 0.00 -0.57 0.00 0.00 43.02 39.76 3kxy s PHE 86 CO 0.07 -0.21 0.55 0.41 -0.10 0.00 0.00 175.22 175.94 3kxy n GLY 87 N -1.35 1.89 3.09 4.36 0.00 0.37 -4.96 105.19 108.59 3kxy n GLY 87 Ca 0.04 -1.56 -0.13 0.00 0.00 0.00 0.00 46.02 44.38 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 -2.75 -0.25 -0.32 1.61 5.36 -1.26 -1.21 117.98 119.16 3kxy s PHE 88 Ca 0.27 0.61 -0.04 0.00 -0.96 0.00 0.00 56.93 56.81 3kxy s PHE 88 Cb -0.02 0.07 0.05 0.00 -0.34 0.00 0.00 43.02 42.79 3kxy s PHE 88 CO 0.20 -0.13 0.05 0.34 -1.46 0.00 0.00 175.22 174.22 3kxy s ASP 89 N 0.28 5.08 0.17 6.13 2.15 -0.30 -4.99 116.67 125.19 3kxy s ASP 89 Ca -0.01 -1.28 -0.12 0.00 0.43 0.00 0.00 52.55 51.58 3kxy s ASP 89 Cb -0.03 -1.78 0.07 0.00 -0.30 0.00 0.00 42.92 40.89 3kxy s ASP 89 CO -0.01 -0.31 1.71 -0.33 -0.17 0.00 0.00 175.17 176.07 3kxy h GLU 90 N 8.09 0.92 0.00 4.34 4.39 -1.96 0.36 114.58 130.71 3kxy h GLU 90 Ca -0.21 -0.19 -0.01 0.00 0.34 0.00 0.00 59.36 59.29 3kxy h GLU 90 Cb 1.07 -0.14 -0.00 0.00 -0.10 0.00 0.00 28.75 29.58 3kxy h GLU 90 CO 0.57 0.81 -0.04 -0.07 -1.16 0.00 0.00 179.01 179.12 3kxy h LEU 91 N 0.84 0.00 0.00 1.33 4.07 -1.98 -2.88 115.31 116.69 3kxy h LEU 91 Ca 0.19 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.15 3kxy h LEU 91 Cb 0.26 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.00 3kxy h LEU 91 CO -0.01 0.04 -0.66 0.35 -1.08 0.00 0.00 178.44 177.08 3kxy n THR 92 N -3.49 0.00 -3.18 0.22 -2.24 -1.12 -5.02 114.28 99.45 3kxy n THR 92 Ca -0.02 -0.25 -0.15 0.00 -2.27 0.00 0.00 64.05 61.36 3kxy n THR 92 Cb 0.14 0.71 0.06 0.00 -2.10 0.00 0.00 70.33 69.14 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 1.70 -0.13 3.17 3.38 0.00 0.12 -4.91 105.19 108.53 3kxy n GLY 93 Ca -0.00 -0.03 -0.30 0.00 0.00 0.00 0.00 46.02 45.69 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 -5.53 2.61 0.12 1.61 -0.14 -0.96 -1.01 119.74 116.44 3kxy s LYS 94 Ca 0.24 -0.75 -0.29 0.00 -1.36 0.00 0.00 55.97 53.81 3kxy s LYS 94 Cb -0.11 -2.03 -0.06 0.00 -1.68 0.00 0.00 37.83 33.95 3kxy s LYS 94 CO 0.52 0.16 0.92 0.08 -0.76 0.00 0.00 175.35 176.28 3kxy s VAL 95 N 0.36 4.48 0.02 3.17 1.01 0.21 -1.15 120.40 128.49 3kxy s VAL 95 Ca -0.16 1.99 0.04 0.00 0.00 0.00 0.00 61.98 63.85 3kxy s VAL 95 Cb -0.17 -4.28 -0.02 0.00 0.00 0.00 0.00 36.38 31.91 3kxy s VAL 95 CO 0.07 0.35 -0.12 -1.10 0.00 0.00 0.00 175.10 174.30 3kxy s GLN 96 N -0.19 0.90 -0.09 2.72 -0.21 -0.35 0.16 119.66 122.60 3kxy s GLN 96 Ca 0.44 -0.59 -0.06 0.00 0.02 0.00 0.00 55.36 55.18 3kxy s GLN 96 Cb -0.23 -0.87 -0.04 0.00 1.00 0.00 0.00 33.01 32.87 3kxy s GLN 96 CO 0.29 0.23 0.15 -0.51 -2.12 0.00 0.00 175.29 173.32 3kxy s LEU 97 N -0.75 4.36 -0.07 2.90 1.43 -0.91 -0.48 118.68 125.17 3kxy s LEU 97 Ca 0.02 0.43 0.06 0.00 -1.03 0.00 0.00 54.13 53.61 3kxy s LEU 97 Cb -0.06 -2.19 -0.01 0.00 0.03 0.00 0.00 46.19 43.96 3kxy s LEU 97 CO 0.00 0.38 -0.24 -0.31 0.23 0.00 0.00 176.35 176.41 3kxy s TYR 98 N -1.09 2.42 0.11 0.29 2.02 -0.86 -2.22 117.35 118.02 3kxy s TYR 98 Ca 0.18 -0.78 0.03 0.00 -0.37 0.00 0.00 57.07 56.13 3kxy s TYR 98 Cb -0.12 -1.59 -0.04 0.00 -0.40 0.00 0.00 41.96 39.80 3kxy s TYR 98 CO 0.07 -0.26 -0.09 0.00 -1.57 0.00 0.00 175.55 173.71 3kxy s ALA 99 N -0.05 1.17 0.02 3.71 0.00 -0.27 -3.33 121.76 123.01 3kxy s ALA 99 Ca -0.07 -1.35 -0.06 0.00 0.00 0.00 0.00 51.96 50.48 3kxy s ALA 99 Cb -0.15 0.08 -0.00 0.00 0.00 0.00 0.00 23.12 23.05 3kxy s ALA 99 CO 0.05 -0.13 0.12 1.14 0.00 0.00 0.00 175.76 176.94 3kxy s GLN 100 N -3.48 0.51 -0.09 0.00 -2.07 -1.26 -0.15 119.66 113.12 3kxy s GLN 100 Ca 0.11 -0.52 -0.00 0.00 -1.82 0.00 0.00 55.36 53.13 3kxy s GLN 100 Cb 0.02 0.21 0.02 0.00 -1.09 0.00 0.00 33.01 32.17 3kxy s GLN 100 CO -0.02 -0.12 -0.05 0.42 -1.32 0.00 0.00 175.29 174.20 3kxy s ILE 101 N -1.79 0.75 0.48 3.63 1.01 -0.20 -4.97 121.20 120.12 3kxy s ILE 101 Ca -0.12 -0.14 -0.21 0.00 0.00 0.00 0.00 60.65 60.18 3kxy s ILE 101 Cb -0.06 -0.81 -0.08 0.00 0.01 0.00 0.00 42.46 41.52 3kxy s ILE 101 CO -0.01 0.31 1.07 -0.76 0.00 0.00 0.00 174.94 175.56 3kxy s LEU 102 N 1.63 3.89 0.30 2.97 1.43 -1.26 -0.74 118.68 126.89 3kxy s LEU 102 Ca 0.02 2.04 0.06 0.00 -1.03 0.00 0.00 54.13 55.22 3kxy s LEU 102 Cb -0.13 -4.48 0.73 0.00 0.03 0.00 0.00 46.19 42.35 3kxy s LEU 102 CO -0.05 -0.85 1.78 0.00 0.23 0.00 0.00 176.35 177.46 3kxy h ALA 103 N 1.67 1.67 -0.78 4.21 0.00 -1.73 -1.56 119.26 122.75 3kxy h ALA 103 Ca -0.49 0.07 0.05 0.00 0.00 0.00 0.00 54.91 54.54 3kxy h ALA 103 Cb 1.23 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.87 3kxy h ALA 103 CO 0.59 -0.03 0.48 0.00 0.00 0.00 0.00 179.25 180.29 3kxy h ALA 104 N 1.63 1.05 -0.32 0.00 0.00 -1.92 -2.29 119.26 117.42 3kxy h ALA 104 Ca 0.57 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.47 3kxy h ALA 104 Cb 0.87 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.44 3kxy h ALA 104 CO -0.37 0.23 0.00 1.04 0.00 0.00 0.00 179.25 180.15 3kxy n GLN 105 N -4.66 2.23 -2.21 0.00 3.00 -0.66 -4.88 117.38 110.20 3kxy n GLN 105 Ca 0.10 -1.85 -0.39 0.00 -0.01 0.00 0.00 57.00 54.85 3kxy n GLN 105 Cb 0.14 -1.47 -0.03 0.00 0.00 0.00 0.00 30.24 28.89 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 -1.49 3.25 0.16 1.08 2.96 -0.76 -4.83 118.68 119.05 3kxy s LEU 106 Ca 0.36 0.02 0.05 0.00 -0.22 0.00 0.00 54.13 54.35 3kxy s LEU 106 Cb 0.21 -2.54 -0.05 0.00 0.50 0.00 0.00 46.19 44.31 3kxy s LEU 106 CO 0.29 -2.21 -0.11 0.42 -1.32 0.00 0.00 176.35 173.42 3kxy s THR 107 N 8.02 1.30 0.18 3.68 -4.23 -1.26 -5.03 115.64 118.29 3kxy s THR 107 Ca 0.57 -2.10 -0.13 0.00 -1.18 0.00 0.00 61.69 58.85 3kxy s THR 107 Cb -0.11 -1.91 0.08 0.00 1.34 0.00 0.00 72.50 71.89 3kxy s THR 107 CO 0.18 -0.69 1.76 0.25 -0.54 0.00 0.00 174.62 175.57 3kxy h LEU 108 N 2.71 0.23 -0.93 4.79 5.85 -1.93 0.15 115.31 126.18 3kxy h LEU 108 Ca -0.37 0.05 -0.10 0.00 0.84 0.00 0.00 57.88 58.29 3kxy h LEU 108 Cb 1.20 0.02 -0.01 0.00 0.37 0.00 0.00 40.66 42.23 3kxy h LEU 108 CO 0.63 0.16 -0.49 1.05 -0.34 0.00 0.00 178.44 179.46 3kxy h GLU 109 N 0.38 0.00 -0.05 1.25 4.11 -1.97 -0.68 114.58 117.62 3kxy h GLU 109 Ca 0.22 0.00 -0.18 0.00 0.07 0.00 0.00 59.36 59.47 3kxy h GLU 109 Cb 0.20 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.44 3kxy h GLU 109 CO -0.21 0.49 -0.75 0.00 0.07 0.00 0.00 179.01 178.62 3kxy h PHE 111 N 0.20 -0.16 -0.71 0.00 3.57 -0.31 -1.25 116.94 118.28 3kxy h PHE 111 Ca -0.03 -0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.47 3kxy h PHE 111 Cb 1.32 0.05 -0.03 0.00 2.79 0.00 0.00 35.95 40.08 3kxy h PHE 111 CO 0.03 0.18 0.46 0.93 -2.23 0.00 0.00 178.31 177.69 3kxy h GLU 112 N -0.51 0.93 -0.33 1.11 5.08 -1.16 0.65 114.58 120.35 3kxy h GLU 112 Ca -0.02 -0.06 -0.09 0.00 -1.00 0.00 0.00 59.36 58.20 3kxy h GLU 112 Cb 0.41 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 29.44 3kxy h GLU 112 CO 0.03 0.62 -0.13 0.00 -1.00 0.00 0.00 179.01 178.53 3kxy h ALA 113 N 1.55 0.46 -0.62 3.43 0.00 -1.24 0.15 119.26 122.99 3kxy h ALA 113 Ca 0.26 -0.32 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 3kxy h ALA 113 Cb -0.10 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 3kxy h ALA 113 CO -0.05 0.35 0.07 1.15 0.00 0.00 0.00 179.25 180.76 3kxy h THR 114 N 0.45 1.26 -0.40 0.00 2.02 -0.78 -0.34 112.91 115.12 3kxy h THR 114 Ca 0.08 -1.05 -0.16 0.00 0.77 0.00 0.00 66.41 66.05 3kxy h THR 114 Cb 0.65 0.70 -0.01 0.00 -1.74 0.00 0.00 68.15 67.75 3kxy h THR 114 CO 0.04 0.39 -0.36 0.25 0.37 0.00 0.00 175.52 176.21 3kxy h LEU 115 N 0.97 1.01 -0.28 2.58 5.85 -0.76 -0.78 115.31 123.89 3kxy h LEU 115 Ca 0.19 -0.46 -0.03 0.00 0.84 0.00 0.00 57.88 58.43 3kxy h LEU 115 Cb 0.46 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 41.20 3kxy h LEU 115 CO 0.02 1.25 0.08 0.00 -0.34 0.00 0.00 178.44 179.45 3kxy h ALA 116 N 0.78 0.37 -0.31 1.25 0.00 -0.51 -1.20 119.26 119.63 3kxy h ALA 116 Ca 0.07 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 3kxy h ALA 116 Cb 0.95 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 3kxy h ALA 116 CO 0.09 0.02 0.13 -0.97 0.00 0.00 0.00 179.25 178.52 3kxy h ASN 117 N 0.29 0.43 -0.40 0.00 -1.24 -1.04 -0.79 115.58 112.82 3kxy h ASN 117 Ca 0.09 -0.16 0.07 0.00 0.71 0.00 0.00 56.30 57.01 3kxy h ASN 117 Cb 0.27 -0.11 -0.06 0.00 0.73 0.00 0.00 38.32 39.15 3kxy h ASN 117 CO -0.00 0.48 0.03 0.25 -1.29 0.00 0.00 177.43 176.90 3kxy h LEU 118 N 0.36 -0.09 -0.82 0.34 5.85 -1.03 -1.80 115.31 118.13 3kxy h LEU 118 Ca 0.11 0.08 -0.05 0.00 0.84 0.00 0.00 57.88 58.86 3kxy h LEU 118 Cb 0.18 0.14 -0.04 0.00 0.37 0.00 0.00 40.66 41.31 3kxy h LEU 118 CO -0.01 -0.01 0.33 -0.07 -0.34 0.00 0.00 178.44 178.33 3kxy h LEU 119 N 0.15 1.10 -0.01 2.25 3.38 -1.03 0.47 115.31 121.62 3kxy h LEU 119 Ca 0.20 -0.17 0.03 0.00 0.09 0.00 0.00 57.88 58.03 3kxy h LEU 119 Cb 0.26 -0.29 -0.05 0.00 0.09 0.00 0.00 40.66 40.68 3kxy h LEU 119 CO -0.30 0.97 -0.27 0.44 0.09 0.00 0.00 178.44 179.37 3kxy h ASP 120 N 1.17 -0.80 -0.39 -0.43 3.32 -0.34 0.57 116.42 119.51 3kxy h ASP 120 Ca 0.27 0.11 -0.12 0.00 0.02 0.00 0.00 57.03 57.31 3kxy h ASP 120 Cb 0.21 0.33 -0.01 0.00 0.22 0.00 0.00 39.33 40.08 3kxy h ASP 120 CO -0.02 -0.34 -0.23 0.45 -1.72 0.00 0.00 179.24 177.38 3kxy h HIS 121 N -0.41 0.99 -0.95 4.55 3.86 -1.25 -1.68 115.15 120.27 3kxy h HIS 121 Ca 0.07 -0.26 0.07 0.00 -1.16 0.00 0.00 60.37 59.08 3kxy h HIS 121 Cb 0.50 -0.22 -0.06 0.00 1.06 0.00 0.00 27.41 28.68 3kxy h HIS 121 CO -0.31 1.04 0.61 0.00 0.86 0.00 0.00 177.93 180.14 3kxy h ALA 122 N 0.80 1.48 0.00 2.45 0.00 -0.65 -0.12 119.26 123.21 3kxy h ALA 122 Ca 0.08 -0.02 -0.16 0.00 0.00 0.00 0.00 54.91 54.81 3kxy h ALA 122 Cb 0.80 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 3kxy h ALA 122 CO 0.07 0.38 -0.76 0.93 0.00 0.00 0.00 179.25 179.87 3kxy h GLU 123 N 1.08 0.00 0.02 0.00 5.08 -0.78 -2.24 114.58 117.74 3kxy h GLU 123 Ca 0.41 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.77 3kxy h GLU 123 Cb 0.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.46 3kxy h GLU 123 CO -0.16 0.76 -0.01 0.35 -1.00 0.00 0.00 179.01 178.95 3kxy h PHE 124 N 0.00 -0.02 -0.23 4.33 3.57 -0.35 -2.98 116.94 121.26 3kxy h PHE 124 Ca -0.01 -0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.39 3kxy h PHE 124 Cb 1.51 0.01 -0.01 0.00 2.79 0.00 0.00 35.95 40.25 3kxy h PHE 124 CO 0.00 0.41 -0.29 -1.49 -2.23 0.00 0.00 178.31 174.71 3kxy h TRP 125 N -0.45 0.53 -0.11 0.41 4.06 -1.13 -2.36 115.95 116.90 3kxy h TRP 125 Ca -0.00 -0.12 0.03 0.00 2.06 0.00 0.00 58.89 60.86 3kxy h TRP 125 Cb 0.44 -0.13 -0.00 0.00 -1.00 0.00 0.00 29.16 28.47 3kxy h TRP 125 CO 0.07 0.71 0.08 0.37 -3.56 0.00 0.00 178.44 176.11 3kxy h GLN 126 N 0.41 0.00 0.00 0.49 4.15 -1.42 -1.03 115.11 117.70 3kxy h GLN 126 Ca 0.05 0.00 -0.04 0.00 0.77 0.00 0.00 58.65 59.44 3kxy h GLN 126 Cb 0.72 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.40 3kxy h GLN 126 CO 0.05 0.00 -1.19 -2.13 -1.93 0.00 0.00 178.83 173.63 3kxy n ARG 127 N -4.45 0.61 -0.12 1.69 0.63 -0.95 -4.50 116.66 109.57 3kxy n ARG 127 Ca -0.00 0.11 -0.26 0.00 -0.92 0.00 0.00 57.85 56.78 3kxy n ARG 127 Cb 0.19 -1.79 -0.11 0.00 0.45 0.00 0.00 32.46 31.20 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 -2.68 1.94 -0.08 6.15 7.94 -0.81 -4.67 117.00 124.79 3kxy n LEU 128 Ca -0.03 0.37 -0.07 0.00 -1.11 0.00 0.00 56.01 55.18 3kxy n LEU 128 Cb 0.61 -0.90 -0.00 0.00 0.53 0.00 0.00 43.42 43.66 3kxy n LEU 128 CO 0.41 0.44 0.86 -0.07 -1.11 0.00 0.00 177.39 177.92 3kxy h LEU 129 N -0.96 -0.10 -9.15 -1.96 3.38 -1.44 -3.44 115.31 101.64 3kxy h LEU 129 Ca -0.52 0.06 -0.66 0.00 0.09 0.00 0.00 57.88 56.85 3kxy h LEU 129 Cb 1.48 0.11 0.10 0.00 0.09 0.00 0.00 40.66 42.43 3kxy h LEU 129 CO -0.31 -0.02 -0.21 -2.65 0.09 0.00 0.00 178.44 175.35 3kxy n PRO 130 N -5.15 0.47 -0.00 1.13 -0.02 -1.26 -4.73 135.00 125.43 3kxy n PRO 130 Ca -0.00 0.16 0.11 0.00 -2.02 0.00 0.00 63.50 61.75 3kxy n PRO 130 Cb 0.15 -1.36 -0.14 0.00 -0.02 0.00 0.00 33.50 32.12 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 -3.34 3.63 0.00 0.00 0.00 -1.26 -5.06 121.76 115.73 3kxy s ALA 132 Ca -0.02 -1.10 0.00 0.00 0.00 0.00 0.00 51.96 50.84 3kxy s ALA 132 Cb 0.15 -1.46 0.00 0.00 0.00 0.00 0.00 23.12 21.81 3kxy s ALA 132 CO 0.89 0.61 0.00 -1.13 0.00 0.00 0.00 175.76 176.13