#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxy h ASP 2 N 0.00 0.11 0.44 7.83 3.58 -2.01 -2.31 116.42 124.06 3kxy h ASP 2 Ca 0.00 -0.06 -0.20 0.00 0.42 0.00 0.00 57.03 57.19 3kxy h ASP 2 Cb 0.00 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 41.01 3kxy h ASP 2 CO 0.00 0.62 -0.86 0.25 -2.88 0.00 0.00 179.24 176.37 3kxy h LEU 3 N 0.08 0.38 -0.45 2.28 5.85 -1.97 0.46 115.31 121.94 3kxy h LEU 3 Ca -0.00 -0.29 -0.07 0.00 0.84 0.00 0.00 57.88 58.35 3kxy h LEU 3 Cb 0.96 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.86 3kxy h LEU 3 CO 0.07 1.08 0.01 0.74 -0.34 0.00 0.00 178.44 180.00 3kxy h THR 4 N 0.18 1.26 -0.21 1.05 2.02 -1.96 -1.01 112.91 114.24 3kxy h THR 4 Ca -0.05 -1.03 -0.15 0.00 0.77 0.00 0.00 66.41 65.95 3kxy h THR 4 Cb 1.48 1.04 -0.01 0.00 -1.74 0.00 0.00 68.15 68.92 3kxy h THR 4 CO 0.14 0.35 -0.51 0.28 0.37 0.00 0.00 175.52 176.16 3kxy h SER 5 N 0.63 0.63 -0.57 4.18 0.02 -1.38 -1.18 113.55 115.88 3kxy h SER 5 Ca 0.13 -0.32 -0.02 0.00 -0.84 0.00 0.00 61.79 60.74 3kxy h SER 5 Cb 0.48 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 62.82 3kxy h SER 5 CO 0.02 1.02 0.27 0.50 -1.14 0.00 0.00 176.83 177.51 3kxy h LYS 6 N 0.45 0.82 -0.31 3.45 3.11 -0.76 0.37 116.57 123.70 3kxy h LYS 6 Ca 0.02 -0.12 -0.10 0.00 -2.81 0.00 0.00 60.65 57.64 3kxy h LYS 6 Cb 1.04 -0.15 -0.01 0.00 -1.00 0.00 0.00 32.23 32.12 3kxy h LYS 6 CO 0.10 0.67 -0.19 0.28 -2.81 0.00 0.00 179.45 177.50 3kxy h VAL 7 N 0.77 1.30 -0.03 2.00 2.07 -1.11 -2.74 116.25 118.50 3kxy h VAL 7 Ca 0.19 -1.32 -0.02 0.00 0.82 0.00 0.00 66.70 66.37 3kxy h VAL 7 Cb 0.12 1.48 -0.00 0.00 -1.52 0.00 0.00 31.29 31.37 3kxy h VAL 7 CO -0.02 0.42 -0.08 0.78 0.02 0.00 0.00 177.57 178.69 3kxy h ASN 8 N 0.43 0.04 0.52 0.57 2.35 -0.95 0.21 115.58 118.75 3kxy h ASN 8 Ca 0.06 -0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 55.67 3kxy h ASN 8 Cb 0.73 -0.01 -0.02 0.00 0.05 0.00 0.00 38.32 39.08 3kxy h ASN 8 CO 0.05 0.13 -0.64 -0.09 -1.65 0.00 0.00 177.43 175.23 3kxy h ARG 9 N 0.04 0.11 0.03 0.81 1.12 -0.81 -2.07 114.38 113.61 3kxy h ARG 9 Ca 0.01 -0.08 -0.00 0.00 -1.11 0.00 0.00 59.98 58.80 3kxy h ARG 9 Cb 0.17 0.01 0.00 0.00 -0.01 0.00 0.00 29.97 30.15 3kxy h ARG 9 CO 0.01 0.71 -0.02 -0.07 -3.11 0.00 0.00 179.97 177.49 3kxy h LEU 10 N 0.08 -0.04 -0.67 3.80 3.38 -0.96 -2.69 115.31 118.20 3kxy h LEU 10 Ca -0.01 -0.67 0.13 0.00 0.09 0.00 0.00 57.88 57.41 3kxy h LEU 10 Cb 1.14 0.01 -0.09 0.00 0.09 0.00 0.00 40.66 41.80 3kxy h LEU 10 CO 0.09 0.74 0.20 -0.07 0.09 0.00 0.00 178.44 179.48 3kxy h LEU 11 N -0.89 0.10 -0.55 1.67 3.38 -0.69 0.80 115.31 119.14 3kxy h LEU 11 Ca -0.00 0.11 -0.03 0.00 0.09 0.00 0.00 57.88 58.05 3kxy h LEU 11 Cb 0.71 0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.57 3kxy h LEU 11 CO 0.01 0.04 0.24 0.00 0.09 0.00 0.00 178.44 178.82 3kxy h ALA 12 N 1.52 0.72 -0.26 1.53 0.00 -1.44 0.14 119.26 121.45 3kxy h ALA 12 Ca 0.36 -0.14 -0.07 0.00 0.00 0.00 0.00 54.91 55.05 3kxy h ALA 12 Cb 0.55 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 3kxy h ALA 12 CO -0.41 0.31 -0.16 1.49 0.00 0.00 0.00 179.25 180.47 3kxy h GLU 13 N 0.75 0.45 -0.16 0.00 4.81 -0.73 -2.42 114.58 117.28 3kxy h GLU 13 Ca 0.19 -0.14 -0.17 0.00 -0.13 0.00 0.00 59.36 59.11 3kxy h GLU 13 Cb 0.16 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 3kxy h GLU 13 CO -0.02 0.61 -0.59 0.35 -0.73 0.00 0.00 179.01 178.63 3kxy h PHE 14 N 0.42 0.69 -0.81 0.92 3.57 0.10 -3.05 116.94 118.77 3kxy h PHE 14 Ca 0.07 -0.26 -0.02 0.00 3.53 0.00 0.00 57.97 61.30 3kxy h PHE 14 Cb 0.52 -0.12 -0.04 0.00 2.79 0.00 0.00 35.95 39.10 3kxy h PHE 14 CO 0.02 1.00 0.41 0.00 -2.23 0.00 0.00 178.31 177.51 3kxy h ALA 15 N 0.95 1.04 -0.74 2.41 0.00 -0.33 -1.52 119.26 121.07 3kxy h ALA 15 Ca -0.00 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.73 3kxy h ALA 15 Cb 1.14 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 18.58 3kxy h ALA 15 CO 0.11 0.59 0.31 0.78 0.00 0.00 0.00 179.25 181.04 3kxy h GLY 16 N 1.14 1.18 1.42 0.00 0.00 -1.42 0.43 103.07 105.83 3kxy h GLY 16 Ca 0.28 -0.63 -0.17 0.00 0.00 0.00 0.00 47.33 46.82 3kxy h GLY 16 CO -0.04 0.59 -0.58 3.21 0.00 0.00 0.00 176.54 179.72 3kxy h ARG 17 N 1.06 0.60 0.00 4.80 3.08 -1.39 -3.24 114.38 119.29 3kxy h ARG 17 Ca 0.25 -0.39 -0.04 0.00 0.07 0.00 0.00 59.98 59.86 3kxy h ARG 17 Cb 0.19 0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.28 3kxy h ARG 17 CO -0.02 1.01 -0.71 0.82 -1.07 0.00 0.00 179.97 179.99 3kxy h ILE 18 N 0.45 0.20 0.00 2.04 1.08 -1.16 -3.48 117.51 116.64 3kxy h ILE 18 Ca 0.00 -1.32 0.00 0.00 -0.39 0.00 0.00 64.86 63.15 3kxy h ILE 18 Cb 1.14 1.85 0.00 0.00 -3.07 0.00 0.00 36.82 36.74 3kxy h ILE 18 CO 0.11 0.11 0.00 0.61 -0.69 0.00 0.00 178.15 178.29 3kxy n GLY 19 N 1.20 1.14 3.74 5.37 0.00 0.26 -5.08 105.19 111.82 3kxy n GLY 19 Ca -0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 4.49 0.13 0.99 1.43 0.13 -4.98 118.68 120.86 3kxy s LEU 20 Ca 0.00 1.60 -0.18 0.00 -1.03 0.00 0.00 54.13 54.52 3kxy s LEU 20 Cb 0.00 -3.36 -0.03 0.00 0.03 0.00 0.00 46.19 42.83 3kxy s LEU 20 CO 0.00 0.02 1.76 -0.65 0.23 0.00 0.00 176.35 177.70 3kxy h PRO 21 N 5.44 0.42 -3.13 1.29 0.11 -1.99 -3.39 132.00 130.76 3kxy h PRO 21 Ca -0.44 -0.04 -0.09 0.00 0.11 0.00 0.00 66.00 65.54 3kxy h PRO 21 Cb 1.21 -0.09 -0.18 0.00 0.11 0.00 0.00 31.00 32.05 3kxy h PRO 21 CO 0.71 0.33 -0.21 -1.54 -0.21 0.00 0.00 178.00 177.08 3kxy s SER 22 N -5.55 -0.20 -0.29 -2.05 1.04 -1.26 -5.01 113.70 100.38 3kxy s SER 22 Ca -0.13 -0.04 -0.14 0.00 0.48 0.00 0.00 55.95 56.12 3kxy s SER 22 Cb 0.09 0.37 0.12 0.00 0.10 0.00 0.00 66.02 66.70 3kxy s SER 22 CO 0.72 -0.58 0.75 -0.22 0.98 0.00 0.00 173.24 174.89 3kxy s LEU 23 N -1.83 -0.92 0.27 2.42 2.96 -1.26 -5.04 118.68 115.29 3kxy s LEU 23 Ca -0.08 1.35 -0.20 0.00 -0.22 0.00 0.00 54.13 54.98 3kxy s LEU 23 Cb -0.02 2.17 0.05 0.00 0.50 0.00 0.00 46.19 48.89 3kxy s LEU 23 CO -0.01 -0.20 0.86 -0.94 -1.32 0.00 0.00 176.35 174.74 3kxy s SER 24 N 2.20 -0.10 0.17 3.68 1.04 -1.26 -3.68 113.70 115.75 3kxy s SER 24 Ca -0.07 -0.77 -0.26 0.00 0.48 0.00 0.00 55.95 55.33 3kxy s SER 24 Cb -0.08 0.68 -0.08 0.00 0.10 0.00 0.00 66.02 66.64 3kxy s SER 24 CO -0.19 -1.31 0.81 -0.76 0.98 0.00 0.00 173.24 172.78 3kxy s LEU 25 N -3.07 4.59 0.00 2.42 1.43 -1.26 -4.60 118.68 118.19 3kxy s LEU 25 Ca 0.15 1.69 0.00 0.00 -1.03 0.00 0.00 54.13 54.94 3kxy s LEU 25 Cb -0.04 -3.36 0.00 0.00 0.03 0.00 0.00 46.19 42.82 3kxy s LEU 25 CO 0.07 0.18 0.00 -0.90 0.23 0.00 0.00 176.35 175.93 3kxy n ASP 26 N 1.71 0.00 0.27 2.29 3.85 0.08 -4.85 116.55 119.89 3kxy n ASP 26 Ca -0.05 -0.85 0.12 0.00 -0.71 0.00 0.00 54.79 53.30 3kxy n ASP 26 Cb 0.48 0.00 0.75 0.00 -1.35 0.00 0.00 41.12 41.00 3kxy n ASP 26 CO 0.00 0.00 0.00 1.05 -1.01 0.00 0.00 177.20 177.24 3kxy h GLU 27 N 0.00 0.00 -0.00 0.11 4.11 -1.98 -1.79 114.58 115.03 3kxy h GLU 27 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 3kxy h GLU 27 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3kxy h GLU 27 CO 0.00 0.08 -0.31 0.39 0.07 0.00 0.00 179.01 179.23 3kxy n GLU 28 N -3.94 0.56 -0.54 1.06 -0.58 -1.26 -4.92 120.64 111.02 3kxy n GLU 28 Ca -0.02 -0.31 0.00 0.00 -0.42 0.00 0.00 57.16 56.40 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 1.39 0.69 3.77 0.62 0.00 -0.67 -4.86 105.19 106.12 3kxy n GLY 29 Ca 0.10 -0.37 -0.22 0.00 0.00 0.00 0.00 46.02 45.53 3kxy n GLY 29 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 3kxy s MET 30 N -0.85 2.65 -0.15 1.61 -1.94 -1.26 -1.09 119.30 118.28 3kxy s MET 30 Ca 0.00 -1.26 -0.11 0.00 -1.71 0.00 0.00 55.69 52.61 3kxy s MET 30 Cb 0.00 -2.39 0.04 0.00 2.01 0.00 0.00 34.83 34.49 3kxy s MET 30 CO 0.00 0.29 0.37 0.00 -0.01 0.00 0.00 175.02 175.67 3kxy s ALA 31 N -2.26 -0.92 -0.05 3.03 0.00 0.16 -0.74 121.76 120.99 3kxy s ALA 31 Ca 0.35 1.20 0.07 0.00 0.00 0.00 0.00 51.96 53.57 3kxy s ALA 31 Cb -0.06 -0.71 -0.01 0.00 0.00 0.00 0.00 23.12 22.33 3kxy s ALA 31 CO 0.24 -0.21 -0.25 0.45 0.00 0.00 0.00 175.76 175.99 3kxy s SER 32 N 0.69 3.04 0.05 0.00 0.15 -1.26 0.92 113.70 117.29 3kxy s SER 32 Ca -0.04 -0.50 0.04 0.00 0.70 0.00 0.00 55.95 56.16 3kxy s SER 32 Cb -0.05 -0.70 -0.02 0.00 -1.71 0.00 0.00 66.02 63.53 3kxy s SER 32 CO -0.05 0.26 -0.13 -0.76 1.20 0.00 0.00 173.24 173.77 3kxy s LEU 33 N -0.28 2.20 -0.14 3.45 1.43 0.61 -5.01 118.68 120.95 3kxy s LEU 33 Ca -0.00 -0.49 0.01 0.00 -1.03 0.00 0.00 54.13 52.62 3kxy s LEU 33 Cb -0.13 -0.51 0.02 0.00 0.03 0.00 0.00 46.19 45.60 3kxy s LEU 33 CO 0.02 -0.02 -0.15 -0.22 0.23 0.00 0.00 176.35 176.21 3kxy s LEU 34 N -1.30 1.75 -0.19 1.79 2.96 -1.26 -0.36 118.68 122.07 3kxy s LEU 34 Ca -0.01 -0.48 -0.08 0.00 -0.22 0.00 0.00 54.13 53.34 3kxy s LEU 34 Cb -0.08 -1.18 -0.04 0.00 0.50 0.00 0.00 46.19 45.38 3kxy s LEU 34 CO 0.01 -0.02 0.07 -0.36 -1.32 0.00 0.00 176.35 174.73 3kxy s PHE 35 N 1.27 3.24 -1.88 5.38 0.40 0.45 -4.50 117.98 122.35 3kxy s PHE 35 Ca 0.01 0.05 0.00 0.00 -0.60 0.00 0.00 56.93 56.39 3kxy s PHE 35 Cb -0.14 -2.09 0.00 0.00 0.51 0.00 0.00 43.02 41.30 3kxy s PHE 35 CO -0.07 0.13 0.00 -0.25 0.70 0.00 0.00 175.22 175.72 3kxy n ASP 36 N 3.63 -4.76 -1.42 1.36 8.00 -1.26 -0.87 116.55 121.23 3kxy n ASP 36 Ca -0.16 0.42 -0.19 0.00 0.71 0.00 0.00 54.79 55.56 3kxy n ASP 36 Cb 0.52 -4.25 -0.08 0.00 -0.02 0.00 0.00 41.12 37.29 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 -2.24 -1.38 0.04 -1.24 -0.58 -1.26 -4.76 120.64 109.22 3kxy n GLU 37 Ca -0.18 1.15 0.00 0.00 -0.42 0.00 0.00 57.16 57.71 3kxy n GLU 37 Cb 0.59 -5.48 0.00 0.00 -0.57 0.00 0.00 31.44 25.98 3kxy n GLU 37 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 3kxy n GLN 38 N -2.28 0.00 -3.42 3.49 1.13 -0.05 -5.04 117.38 111.21 3kxy n GLN 38 Ca -0.19 0.00 -0.42 0.00 -1.94 0.00 0.00 57.00 54.46 3kxy n GLN 38 Cb 0.63 -0.34 -0.10 0.00 0.11 0.00 0.00 30.24 30.55 3kxy n GLN 38 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 3kxy s VAL 39 N -2.00 5.19 -0.28 5.09 1.01 -0.51 -4.93 120.40 123.97 3kxy s VAL 39 Ca 0.00 -0.24 -0.15 0.00 0.00 0.00 0.00 61.98 61.59 3kxy s VAL 39 Cb 0.00 -3.88 -0.04 0.00 0.00 0.00 0.00 36.38 32.47 3kxy s VAL 39 CO 0.00 -0.20 0.36 -0.83 0.00 0.00 0.00 175.10 174.42 3kxy s GLY 40 N 1.74 1.89 -0.04 4.51 0.00 -1.26 -0.41 107.32 113.74 3kxy s GLY 40 Ca 0.09 -0.87 0.04 0.00 0.00 0.00 0.00 44.72 43.98 3kxy s GLY 40 CO 0.12 0.95 -0.15 0.14 0.00 0.00 0.00 173.10 174.16 3kxy s VAL 41 N 2.04 3.03 -0.14 1.40 1.01 0.52 -2.09 120.40 126.18 3kxy s VAL 41 Ca 0.14 -0.76 0.01 0.00 0.00 0.00 0.00 61.98 61.37 3kxy s VAL 41 Cb -0.16 -2.19 0.02 0.00 0.00 0.00 0.00 36.38 34.05 3kxy s VAL 41 CO 0.10 0.57 -0.14 0.42 0.00 0.00 0.00 175.10 176.05 3kxy s THR 42 N -0.75 1.52 0.00 3.92 -4.23 -0.65 -0.28 115.64 115.18 3kxy s THR 42 Ca 0.12 -0.61 -0.20 0.00 -1.18 0.00 0.00 61.69 59.81 3kxy s THR 42 Cb -0.11 -1.43 -0.05 0.00 1.34 0.00 0.00 72.50 72.25 3kxy s THR 42 CO 0.01 0.45 0.58 -0.76 -0.54 0.00 0.00 174.62 174.36 3kxy s LEU 43 N 1.39 4.43 -0.10 4.79 1.43 0.26 -1.66 118.68 129.22 3kxy s LEU 43 Ca 0.03 1.15 -0.02 0.00 -1.03 0.00 0.00 54.13 54.26 3kxy s LEU 43 Cb -0.13 -2.90 0.04 0.00 0.03 0.00 0.00 46.19 43.23 3kxy s LEU 43 CO -0.09 0.13 0.03 -0.22 0.23 0.00 0.00 176.35 176.43 3kxy s LEU 44 N -0.31 0.62 -0.07 1.79 2.96 0.18 -0.67 118.68 123.17 3kxy s LEU 44 Ca 0.30 -0.28 -0.20 0.00 -0.22 0.00 0.00 54.13 53.74 3kxy s LEU 44 Cb -0.18 -0.40 -0.04 0.00 0.50 0.00 0.00 46.19 46.06 3kxy s LEU 44 CO 0.17 -0.25 0.55 -0.22 -1.32 0.00 0.00 176.35 175.29 3kxy s LEU 45 N 2.00 4.33 -0.55 -0.68 2.96 -0.25 0.04 118.68 126.53 3kxy s LEU 45 Ca 0.03 0.99 -0.04 0.00 -0.22 0.00 0.00 54.13 54.89 3kxy s LEU 45 Cb -0.14 -2.83 0.14 0.00 0.50 0.00 0.00 46.19 43.87 3kxy s LEU 45 CO -0.06 0.02 0.37 -0.76 -1.32 0.00 0.00 176.35 174.60 3kxy s LEU 46 N 0.37 5.32 0.35 -0.68 1.43 -0.42 -4.84 118.68 120.23 3kxy s LEU 46 Ca 0.30 -2.52 0.03 0.00 -1.03 0.00 0.00 54.13 50.90 3kxy s LEU 46 Cb -0.16 -1.87 0.65 0.00 0.03 0.00 0.00 46.19 44.84 3kxy s LEU 46 CO 0.14 -0.45 1.99 0.00 0.23 0.00 0.00 176.35 178.25 3kxy h ALA 47 N 7.48 1.53 -0.07 4.21 0.00 -1.96 -1.52 119.26 128.92 3kxy h ALA 47 Ca -0.06 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 3kxy h ALA 47 Cb 0.99 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.55 3kxy h ALA 47 CO 0.72 0.41 0.00 1.05 0.00 0.00 0.00 179.25 181.43 3kxy h GLU 48 N 0.77 0.12 -0.11 0.00 9.09 -1.95 -3.14 114.58 119.35 3kxy h GLU 48 Ca 0.20 -0.04 0.00 0.00 0.05 0.00 0.00 59.36 59.58 3kxy h GLU 48 Cb -0.02 -0.01 0.00 0.00 -1.65 0.00 0.00 28.75 27.07 3kxy h GLU 48 CO -0.04 0.38 0.00 0.54 0.05 0.00 0.00 179.01 179.94 3kxy n ARG 49 N -4.87 1.63 -3.45 1.06 1.74 -1.11 -4.95 116.66 106.70 3kxy n ARG 49 Ca -0.07 -0.93 -0.20 0.00 -0.77 0.00 0.00 57.85 55.88 3kxy n ARG 49 Cb 0.18 -1.41 0.06 0.00 -1.02 0.00 0.00 32.46 30.28 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 0.15 -3.33 -3.43 5.56 1.02 -0.59 -4.91 120.64 115.10 3kxy n GLU 50 Ca 0.17 0.74 -0.12 0.00 -0.02 0.00 0.00 57.16 57.92 3kxy n GLU 50 Cb 0.30 -5.38 -0.02 0.00 -0.02 0.00 0.00 31.44 26.32 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 -5.17 1.23 -0.16 3.49 1.70 -1.09 -1.44 118.95 117.50 3kxy s ARG 51 Ca 0.30 -0.39 0.00 0.00 -0.47 0.00 0.00 55.73 55.17 3kxy s ARG 51 Cb -0.06 0.57 0.01 0.00 -0.57 0.00 0.00 34.95 34.90 3kxy s ARG 51 CO 0.78 -0.53 -0.17 -1.17 -1.08 0.00 0.00 175.30 173.13 3kxy s LEU 52 N -2.59 2.35 -0.02 -1.89 2.96 -0.06 -1.30 118.68 118.13 3kxy s LEU 52 Ca 0.00 -0.54 -0.10 0.00 -0.22 0.00 0.00 54.13 53.28 3kxy s LEU 52 Cb -0.01 -1.53 -0.05 0.00 0.50 0.00 0.00 46.19 45.10 3kxy s LEU 52 CO -0.11 0.05 0.29 -0.76 -1.32 0.00 0.00 176.35 174.50 3kxy s LEU 53 N 1.00 4.41 -0.07 -0.68 1.43 0.11 -1.41 118.68 123.47 3kxy s LEU 53 Ca -0.02 0.68 0.04 0.00 -1.03 0.00 0.00 54.13 53.80 3kxy s LEU 53 Cb -0.15 -2.50 0.00 0.00 0.03 0.00 0.00 46.19 43.57 3kxy s LEU 53 CO -0.04 0.31 -0.19 -0.76 0.23 0.00 0.00 176.35 175.90 3kxy s LEU 54 N -1.35 1.91 0.05 1.79 1.02 -1.11 -0.65 118.68 120.33 3kxy s LEU 54 Ca 0.23 -0.42 0.09 0.00 0.02 0.00 0.00 54.13 54.05 3kxy s LEU 54 Cb -0.14 -1.11 -0.03 0.00 0.02 0.00 0.00 46.19 44.93 3kxy s LEU 54 CO 0.12 0.13 -0.25 -1.61 0.02 0.00 0.00 176.35 174.77 3kxy s GLU 55 N 0.27 1.84 -0.22 1.70 2.02 -0.67 -1.65 118.70 122.00 3kxy s GLU 55 Ca -0.11 -1.09 -0.03 0.00 0.02 0.00 0.00 54.97 53.76 3kxy s GLU 55 Cb -0.15 -2.02 0.07 0.00 0.10 0.00 0.00 34.13 32.13 3kxy s GLU 55 CO 0.05 0.52 0.05 0.00 0.02 0.00 0.00 175.26 175.90 3kxy s ALA 56 N -0.84 1.05 -0.25 5.21 0.00 -0.59 -1.64 121.76 124.70 3kxy s ALA 56 Ca 0.12 -0.87 -0.28 0.00 0.00 0.00 0.00 51.96 50.93 3kxy s ALA 56 Cb -0.10 -1.26 -0.03 0.00 0.00 0.00 0.00 23.12 21.72 3kxy s ALA 56 CO 0.03 -1.29 1.92 -0.51 0.00 0.00 0.00 175.76 175.91 3kxy s ASP 57 N 1.84 5.85 -0.05 0.00 1.01 -0.89 -1.71 116.67 122.73 3kxy s ASP 57 Ca 0.01 1.63 -0.01 0.00 0.71 0.00 0.00 52.55 54.90 3kxy s ASP 57 Cb -0.17 -2.52 -0.00 0.00 1.01 0.00 0.00 42.92 41.23 3kxy s ASP 57 CO -0.13 -1.68 -0.02 0.58 0.21 0.00 0.00 175.17 174.13 3kxy h VAL 58 N 6.75 0.00 -2.43 -1.27 2.07 -1.65 -3.40 116.25 116.33 3kxy h VAL 58 Ca -0.37 -0.45 0.05 0.00 0.82 0.00 0.00 66.70 66.75 3kxy h VAL 58 Cb 1.19 0.00 -0.15 0.00 -1.52 0.00 0.00 31.29 30.81 3kxy h VAL 58 CO 1.00 0.00 0.38 0.54 0.02 0.00 0.00 177.57 179.51 3kxy s VAL 59 N -1.32 0.00 0.58 2.57 0.11 -1.21 -4.80 120.40 116.33 3kxy s VAL 59 Ca -0.01 0.00 -0.08 0.00 -2.93 0.00 0.00 61.98 58.95 3kxy s VAL 59 Cb 0.00 -1.00 -0.02 0.00 -1.53 0.00 0.00 36.38 33.83 3kxy s VAL 59 CO 0.02 0.00 0.93 -0.83 -3.33 0.00 0.00 175.10 171.89 3kxy s GLY 60 N -2.35 1.59 0.00 6.54 0.00 -1.26 -1.14 107.32 110.70 3kxy s GLY 60 Ca 0.02 -0.37 0.18 0.00 0.00 0.00 0.00 44.72 44.55 3kxy s GLY 60 CO -0.08 -0.12 1.65 0.29 0.00 0.00 0.00 173.10 174.84 3kxy n ILE 61 N -2.58 0.05 -0.09 0.90 -5.35 -0.99 -3.59 119.36 107.71 3kxy n ILE 61 Ca 0.04 -0.07 -0.04 0.00 -0.27 0.00 0.00 62.75 62.40 3kxy n ILE 61 Cb 0.55 -0.14 0.16 0.00 -1.74 0.00 0.00 39.64 38.48 3kxy n ILE 61 CO 0.00 0.00 0.00 0.44 -1.76 0.00 0.00 176.55 175.23 3kxy h ASP 62 N 0.47 0.72 -0.48 7.28 5.19 -1.93 -2.83 116.42 124.83 3kxy h ASP 62 Ca 0.00 -0.19 0.00 0.00 -0.62 0.00 0.00 57.03 56.22 3kxy h ASP 62 Cb 0.10 -0.19 0.00 0.00 0.18 0.00 0.00 39.33 39.42 3kxy h ASP 62 CO 0.00 0.82 0.00 1.33 -3.12 0.00 0.00 179.24 178.27 3kxy n VAL 63 N -4.20 0.63 -5.15 -1.35 0.24 -1.24 -4.90 118.33 102.36 3kxy n VAL 63 Ca 0.02 -0.80 -0.30 0.00 -2.04 0.00 0.00 64.34 61.21 3kxy n VAL 63 Cb 0.32 0.82 -0.17 0.00 -1.47 0.00 0.00 33.84 33.35 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 -1.35 2.03 0.00 1.34 1.43 -1.07 -4.86 118.68 116.19 3kxy s LEU 64 Ca 0.41 -0.49 0.06 0.00 -1.03 0.00 0.00 54.13 53.08 3kxy s LEU 64 Cb 0.23 -1.30 0.08 0.00 0.03 0.00 0.00 46.19 45.24 3kxy s LEU 64 CO 0.32 0.19 0.64 0.61 0.23 0.00 0.00 176.35 178.35 3kxy n GLY 65 N 3.20 1.71 3.83 -3.19 0.00 -1.26 -4.85 105.19 104.62 3kxy n GLY 65 Ca -0.18 -2.17 -0.35 0.00 0.00 0.00 0.00 46.02 43.31 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 -4.11 4.16 -0.44 1.61 0.41 -1.26 -2.22 118.70 116.86 3kxy s GLU 66 Ca 0.48 0.76 -0.10 0.00 -0.41 0.00 0.00 54.97 55.70 3kxy s GLU 66 Cb -0.04 -2.84 0.09 0.00 -1.78 0.00 0.00 34.13 29.56 3kxy s GLU 66 CO 0.30 0.39 0.30 0.20 -0.49 0.00 0.00 175.26 175.96 3kxy s GLY 67 N -1.74 1.99 0.14 -1.39 0.00 -1.26 -5.10 107.32 99.97 3kxy s GLY 67 Ca 0.43 -2.25 -0.06 0.00 0.00 0.00 0.00 44.72 42.85 3kxy s GLY 67 CO 0.20 1.02 1.37 1.19 0.00 0.00 0.00 173.10 176.88 3kxy h ILE 68 N 6.06 1.35 0.00 0.90 6.09 -1.82 -3.02 117.51 127.07 3kxy h ILE 68 Ca -0.23 -2.14 -0.05 0.00 -1.37 0.00 0.00 64.86 61.07 3kxy h ILE 68 Cb 1.08 2.13 -0.01 0.00 0.47 0.00 0.00 36.82 40.50 3kxy h ILE 68 CO 0.80 0.65 -0.23 -0.26 -3.07 0.00 0.00 178.15 176.05 3kxy h PHE 69 N 0.35 0.00 -0.36 2.19 0.04 -1.99 0.38 116.94 117.55 3kxy h PHE 69 Ca -0.05 0.00 -0.15 0.00 2.80 0.00 0.00 57.97 60.57 3kxy h PHE 69 Cb 1.39 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 39.54 3kxy h PHE 69 CO 0.06 0.23 -0.37 -0.09 -0.60 0.00 0.00 178.31 177.54 3kxy h ARG 70 N 0.00 0.88 -0.47 1.51 2.43 -1.98 -3.01 114.38 113.74 3kxy h ARG 70 Ca -0.00 -0.47 -0.09 0.00 -0.81 0.00 0.00 59.98 58.61 3kxy h ARG 70 Cb 0.43 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.98 3kxy h ARG 70 CO 0.03 1.12 -0.08 1.96 -1.51 0.00 0.00 179.97 181.49 3kxy h GLN 71 N 0.68 0.84 -0.61 0.20 4.20 -1.15 -2.83 115.11 116.45 3kxy h GLN 71 Ca 0.06 -0.27 0.04 0.00 0.06 0.00 0.00 58.65 58.53 3kxy h GLN 71 Cb 0.96 -0.07 -0.04 0.00 0.30 0.00 0.00 27.48 28.62 3kxy h GLN 71 CO 0.09 0.89 0.36 -0.07 -0.67 0.00 0.00 178.83 179.43 3kxy h LEU 72 N 0.76 0.58 -1.23 1.46 3.38 -0.92 0.31 115.31 119.65 3kxy h LEU 72 Ca 0.13 0.01 -0.05 0.00 0.09 0.00 0.00 57.88 58.06 3kxy h LEU 72 Cb 0.57 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.19 3kxy h LEU 72 CO 0.03 0.40 0.01 0.00 0.09 0.00 0.00 178.44 178.97 3kxy h ALA 73 N 1.28 1.37 -0.18 1.53 0.00 -1.44 -0.51 119.26 121.32 3kxy h ALA 73 Ca 0.25 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 3kxy h ALA 73 Cb 0.06 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 3kxy h ALA 73 CO -0.12 0.44 -0.05 0.77 0.00 0.00 0.00 179.25 180.29 3kxy h SER 74 N 0.52 0.36 -0.98 0.00 0.02 -1.03 -3.01 113.55 109.43 3kxy h SER 74 Ca 0.11 -0.37 0.09 0.00 -0.84 0.00 0.00 61.79 60.78 3kxy h SER 74 Cb 0.32 -0.10 -0.07 0.00 0.14 0.00 0.00 62.40 62.69 3kxy h SER 74 CO 0.01 0.65 0.63 -0.26 -1.14 0.00 0.00 176.83 176.71 3kxy h PHE 75 N 0.06 1.14 -0.95 3.45 0.04 0.07 -1.83 116.94 118.92 3kxy h PHE 75 Ca 0.05 0.03 0.03 0.00 2.80 0.00 0.00 57.97 60.87 3kxy h PHE 75 Cb 0.49 -0.37 -0.05 0.00 2.20 0.00 0.00 35.95 38.22 3kxy h PHE 75 CO 0.05 0.54 0.62 -0.91 -0.60 0.00 0.00 178.31 178.02 3kxy h ASN 76 N 1.07 1.04 -0.55 2.17 2.35 -1.01 0.14 115.58 120.80 3kxy h ASN 76 Ca 0.45 -0.02 0.00 0.00 -0.55 0.00 0.00 56.30 56.18 3kxy h ASN 76 Cb 0.30 -0.25 -0.03 0.00 0.05 0.00 0.00 38.32 38.40 3kxy h ASN 76 CO -0.20 0.73 0.35 -0.09 -1.65 0.00 0.00 177.43 176.57 3kxy h ARG 77 N 1.22 0.73 0.00 0.81 2.43 -1.21 -0.73 114.38 117.63 3kxy h ARG 77 Ca 0.37 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.48 3kxy h ARG 77 Cb -0.03 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.36 3kxy h ARG 77 CO -0.10 0.50 -0.54 0.72 -1.51 0.00 0.00 179.97 179.04 3kxy n HIS 78 N -4.68 0.35 0.85 2.20 8.25 -0.92 -3.42 115.22 117.84 3kxy n HIS 78 Ca 0.03 0.10 0.11 0.00 -0.26 0.00 0.00 57.72 57.70 3kxy n HIS 78 Cb 0.03 -0.52 0.10 0.00 1.12 0.00 0.00 29.99 30.72 3kxy n HIS 78 CO 0.00 0.00 0.00 0.91 0.64 0.00 0.00 176.34 177.89 3kxy n TRP 79 N -1.88 0.04 0.29 4.41 8.01 0.44 -4.41 117.44 124.33 3kxy n TRP 79 Ca 0.04 -0.02 0.13 0.00 -1.31 0.00 0.00 57.50 56.34 3kxy n TRP 79 Cb 0.40 -0.00 0.85 0.00 -2.01 0.00 0.00 31.31 30.54 3kxy n TRP 79 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 177.69 177.93 3kxy h HIS 80 N 4.22 0.00 -0.01 -5.99 2.76 -1.15 -0.32 115.15 114.65 3kxy h HIS 80 Ca 0.00 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.17 3kxy h HIS 80 Cb 0.90 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.86 3kxy h HIS 80 CO 0.02 0.00 -0.09 2.89 -1.30 0.00 0.00 177.93 179.45 3kxy n ARG 81 N -4.02 1.08 -0.20 5.26 -4.01 -1.26 -3.18 116.66 110.32 3kxy n ARG 81 Ca -0.03 -0.50 0.12 0.00 -1.04 0.00 0.00 57.85 56.40 3kxy n ARG 81 Cb 0.09 -1.49 0.22 0.00 -3.04 0.00 0.00 32.46 28.23 3kxy n ARG 81 CO 0.00 0.00 0.00 1.19 -3.04 0.00 0.00 177.63 175.78 3kxy n PHE 82 N -0.53 0.52 -3.64 2.89 3.72 -0.13 -4.96 117.46 115.33 3kxy n PHE 82 Ca 0.17 -0.26 -0.24 0.00 -0.05 0.00 0.00 57.45 57.06 3kxy n PHE 82 Cb 0.30 -0.00 0.07 0.00 -0.94 0.00 0.00 39.48 38.91 3kxy n PHE 82 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 3kxy n ASP 83 N 1.50 -5.76 -3.82 4.37 2.03 -1.19 -4.99 116.55 108.69 3kxy n ASP 83 Ca 0.19 -0.59 -0.10 0.00 0.52 0.00 0.00 54.79 54.82 3kxy n ASP 83 Cb 0.61 -4.86 -0.08 0.00 -0.72 0.00 0.00 41.12 36.07 3kxy n ASP 83 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3kxy s LEU 84 N -7.23 1.23 0.10 -2.67 1.43 -1.24 -4.84 118.68 105.46 3kxy s LEU 84 Ca 0.55 -0.41 -0.19 0.00 -1.03 0.00 0.00 54.13 53.05 3kxy s LEU 84 Cb -0.25 1.11 0.05 0.00 0.03 0.00 0.00 46.19 47.13 3kxy s LEU 84 CO 0.75 -0.63 0.46 -1.38 0.23 0.00 0.00 176.35 175.78 3kxy s HIS 85 N -3.00 -0.32 0.34 0.29 -3.43 -1.24 -4.24 115.29 103.69 3kxy s HIS 85 Ca -0.02 0.14 -0.02 0.00 -0.80 0.00 0.00 55.06 54.36 3kxy s HIS 85 Cb 0.01 0.32 -0.04 0.00 -1.43 0.00 0.00 32.58 31.44 3kxy s HIS 85 CO -0.06 -0.70 0.57 -0.06 -2.00 0.00 0.00 174.74 172.49 3kxy s PHE 86 N -3.31 3.50 0.07 0.38 0.40 -1.26 -1.49 117.98 116.28 3kxy s PHE 86 Ca -0.00 0.50 -0.02 0.00 -0.60 0.00 0.00 56.93 56.80 3kxy s PHE 86 Cb 0.00 -2.01 0.01 0.00 0.51 0.00 0.00 43.02 41.53 3kxy s PHE 86 CO -0.09 0.10 0.13 0.41 0.70 0.00 0.00 175.22 176.48 3kxy n GLY 87 N -1.51 2.13 3.02 4.36 0.00 -0.44 -4.95 105.19 107.79 3kxy n GLY 87 Ca -0.03 -1.16 -0.13 0.00 0.00 0.00 0.00 46.02 44.70 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 -6.84 -0.19 -0.41 1.61 5.36 -1.26 -2.46 117.98 113.78 3kxy s PHE 88 Ca 0.04 0.48 -0.08 0.00 -0.96 0.00 0.00 56.93 56.41 3kxy s PHE 88 Cb -0.01 0.03 0.08 0.00 -0.34 0.00 0.00 43.02 42.78 3kxy s PHE 88 CO 0.03 -0.12 0.24 0.34 -1.46 0.00 0.00 175.22 174.25 3kxy s ASP 89 N 0.45 5.54 0.48 6.13 2.15 -1.19 -4.96 116.67 125.26 3kxy s ASP 89 Ca -0.03 -1.58 0.15 0.00 0.43 0.00 0.00 52.55 51.53 3kxy s ASP 89 Cb -0.04 -1.95 1.15 0.00 -0.30 0.00 0.00 42.92 41.78 3kxy s ASP 89 CO -0.02 -0.53 2.06 -0.33 -0.17 0.00 0.00 175.17 176.19 3kxy h GLU 90 N 8.34 0.21 0.00 4.34 4.39 -1.97 0.76 114.58 130.64 3kxy h GLU 90 Ca -0.21 -0.01 -0.06 0.00 0.34 0.00 0.00 59.36 59.41 3kxy h GLU 90 Cb 1.08 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.67 3kxy h GLU 90 CO 0.74 0.14 -0.29 -0.07 -1.16 0.00 0.00 179.01 178.37 3kxy h LEU 91 N 0.21 0.00 0.00 1.33 3.38 -1.99 -3.29 115.31 114.94 3kxy h LEU 91 Ca 0.14 0.00 -0.22 0.00 0.09 0.00 0.00 57.88 57.89 3kxy h LEU 91 Cb 0.29 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.00 3kxy h LEU 91 CO -0.02 0.29 -1.82 0.41 0.09 0.00 0.00 178.44 177.39 3kxy n THR 92 N -3.36 0.82 -2.49 0.22 -1.04 -0.74 -5.03 114.28 102.66 3kxy n THR 92 Ca 0.01 -0.49 -0.04 0.00 -2.04 0.00 0.00 64.05 61.49 3kxy n THR 92 Cb 0.51 -0.72 0.01 0.00 -1.82 0.00 0.00 70.33 68.31 3kxy n THR 92 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3kxy n GLY 93 N 2.32 0.50 2.98 3.41 0.00 0.26 -5.01 105.19 109.65 3kxy n GLY 93 Ca -0.20 -0.57 -0.26 0.00 0.00 0.00 0.00 46.02 44.99 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 -4.89 1.65 0.45 1.61 1.02 -1.22 -2.35 119.74 116.02 3kxy s LYS 94 Ca 0.07 -0.36 -0.24 0.00 0.02 0.00 0.00 55.97 55.46 3kxy s LYS 94 Cb -0.03 -1.49 -0.08 0.00 -0.52 0.00 0.00 37.83 35.71 3kxy s LYS 94 CO 0.09 -0.09 1.31 0.08 -0.92 0.00 0.00 175.35 175.82 3kxy s VAL 95 N 1.06 2.52 0.13 3.17 1.01 -0.29 -3.16 120.40 124.84 3kxy s VAL 95 Ca -0.07 0.43 -0.17 0.00 0.00 0.00 0.00 61.98 62.17 3kxy s VAL 95 Cb -0.15 -3.24 0.04 0.00 0.00 0.00 0.00 36.38 33.03 3kxy s VAL 95 CO -0.01 0.04 0.43 0.00 0.00 0.00 0.00 175.10 175.55 3kxy s GLN 96 N -2.50 1.11 0.00 2.72 -2.07 -1.03 -1.58 119.66 116.31 3kxy s GLN 96 Ca 0.62 -0.69 -0.01 0.00 -1.82 0.00 0.00 55.36 53.46 3kxy s GLN 96 Cb -0.38 0.49 -0.04 0.00 -1.09 0.00 0.00 33.01 31.99 3kxy s GLN 96 CO 0.47 -0.44 0.14 -0.51 -1.32 0.00 0.00 175.29 173.62 3kxy s LEU 97 N -2.80 4.14 0.01 2.60 1.43 -0.69 -1.33 118.68 122.04 3kxy s LEU 97 Ca 0.03 0.24 0.07 0.00 -1.03 0.00 0.00 54.13 53.44 3kxy s LEU 97 Cb 0.01 -2.49 -0.02 0.00 0.03 0.00 0.00 46.19 43.73 3kxy s LEU 97 CO -0.12 0.26 -0.22 -0.31 0.23 0.00 0.00 176.35 176.19 3kxy s TYR 98 N -1.29 1.98 0.45 0.29 2.02 -0.55 -1.55 117.35 118.70 3kxy s TYR 98 Ca 0.26 -0.38 0.03 0.00 -0.37 0.00 0.00 57.07 56.61 3kxy s TYR 98 Cb -0.12 -1.23 -0.02 0.00 -0.40 0.00 0.00 41.96 40.19 3kxy s TYR 98 CO 0.17 0.04 0.10 0.00 -1.57 0.00 0.00 175.55 174.29 3kxy s ALA 99 N -0.66 3.34 -0.28 3.71 0.00 -0.66 -3.64 121.76 123.58 3kxy s ALA 99 Ca 0.09 -0.90 -0.24 0.00 0.00 0.00 0.00 51.96 50.90 3kxy s ALA 99 Cb -0.09 0.54 0.09 0.00 0.00 0.00 0.00 23.12 23.66 3kxy s ALA 99 CO 0.01 -0.24 0.82 -1.14 0.00 0.00 0.00 175.76 175.20 3kxy s GLN 100 N -3.74 0.71 -0.22 0.00 0.74 -1.26 -2.75 119.66 113.14 3kxy s GLN 100 Ca 0.17 0.89 -0.02 0.00 0.05 0.00 0.00 55.36 56.45 3kxy s GLN 100 Cb 0.02 0.33 0.07 0.00 1.10 0.00 0.00 33.01 34.52 3kxy s GLN 100 CO 0.11 -0.09 0.03 0.42 -0.55 0.00 0.00 175.29 175.21 3kxy s ILE 101 N 0.47 0.73 0.61 -2.34 1.01 -0.50 -4.99 121.20 116.20 3kxy s ILE 101 Ca -0.00 -0.77 -0.17 0.00 0.00 0.00 0.00 60.65 59.71 3kxy s ILE 101 Cb -0.05 -1.24 -0.03 0.00 0.01 0.00 0.00 42.46 41.16 3kxy s ILE 101 CO -0.04 -0.25 1.11 -0.76 0.00 0.00 0.00 174.94 175.00 3kxy s LEU 102 N 1.75 3.54 0.60 2.97 1.43 -1.26 -0.88 118.68 126.83 3kxy s LEU 102 Ca -0.00 2.06 0.29 0.00 -1.03 0.00 0.00 54.13 55.44 3kxy s LEU 102 Cb -0.17 -4.56 1.58 0.00 0.03 0.00 0.00 46.19 43.07 3kxy s LEU 102 CO -0.10 -1.43 2.00 0.00 0.23 0.00 0.00 176.35 177.04 3kxy h ALA 103 N 0.53 1.92 0.11 4.21 0.00 -1.60 -1.62 119.26 122.80 3kxy h ALA 103 Ca -0.48 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.41 3kxy h ALA 103 Cb 1.25 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.06 3kxy h ALA 103 CO 0.55 -0.48 -0.05 0.00 0.00 0.00 0.00 179.25 179.27 3kxy h ALA 104 N 1.60 -0.15 -0.53 0.00 0.00 -1.90 -3.11 119.26 115.17 3kxy h ALA 104 Ca 0.13 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3kxy h ALA 104 Cb 0.80 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.64 3kxy h ALA 104 CO -0.00 -0.51 0.00 1.04 0.00 0.00 0.00 179.25 179.78 3kxy n GLN 105 N -5.09 4.48 -2.46 0.00 3.00 -0.67 -4.93 117.38 111.70 3kxy n GLN 105 Ca -0.08 -2.85 -0.43 0.00 -0.01 0.00 0.00 57.00 53.62 3kxy n GLN 105 Cb 0.14 -2.17 -0.02 0.00 0.00 0.00 0.00 30.24 28.19 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 -2.45 3.92 0.14 1.08 0.20 -0.82 -4.76 118.68 115.99 3kxy s LEU 106 Ca 0.49 1.22 -0.19 0.00 0.69 0.00 0.00 54.13 56.35 3kxy s LEU 106 Cb 0.37 -3.54 0.05 0.00 -0.43 0.00 0.00 46.19 42.64 3kxy s LEU 106 CO 0.15 -1.01 0.48 -0.89 -0.29 0.00 0.00 176.35 174.79 3kxy s THR 107 N 4.15 0.04 0.19 3.68 2.01 -1.26 -5.02 115.64 119.43 3kxy s THR 107 Ca 0.54 -0.36 -0.12 0.00 0.31 0.00 0.00 61.69 62.06 3kxy s THR 107 Cb -0.16 -1.10 0.10 0.00 0.01 0.00 0.00 72.50 71.35 3kxy s THR 107 CO 0.21 -0.20 1.85 0.25 -0.69 0.00 0.00 174.62 176.05 3kxy h LEU 108 N 2.23 0.73 -0.32 4.42 5.85 -1.96 0.35 115.31 126.60 3kxy h LEU 108 Ca -0.34 -0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.35 3kxy h LEU 108 Cb 1.28 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 42.11 3kxy h LEU 108 CO 0.43 0.53 0.17 -0.33 -0.34 0.00 0.00 178.44 178.90 3kxy h GLU 109 N 0.85 0.46 -0.17 1.25 3.07 -1.97 -1.17 114.58 116.90 3kxy h GLU 109 Ca 0.23 -0.06 -0.11 0.00 -0.50 0.00 0.00 59.36 58.92 3kxy h GLU 109 Cb -0.09 -0.09 -0.01 0.00 -0.84 0.00 0.00 28.75 27.72 3kxy h GLU 109 CO -0.05 0.41 -0.36 0.00 -1.40 0.00 0.00 179.01 177.61 3kxy h PHE 111 N 0.31 -0.09 -0.61 0.00 3.57 -0.00 0.15 116.94 120.28 3kxy h PHE 111 Ca 0.03 -0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.43 3kxy h PHE 111 Cb 0.79 0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.54 3kxy h PHE 111 CO 0.02 0.16 -0.01 0.93 -2.23 0.00 0.00 178.31 177.19 3kxy h GLU 112 N -0.33 1.08 -0.11 1.11 5.08 -1.20 0.52 114.58 120.73 3kxy h GLU 112 Ca -0.01 -0.35 -0.00 0.00 -1.00 0.00 0.00 59.36 58.00 3kxy h GLU 112 Cb 0.29 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.44 3kxy h GLU 112 CO 0.02 1.06 0.05 0.00 -1.00 0.00 0.00 179.01 179.13 3kxy h ALA 113 N 0.99 0.14 -0.76 3.43 0.00 -1.27 0.94 119.26 122.73 3kxy h ALA 113 Ca 0.17 -0.08 -0.04 0.00 0.00 0.00 0.00 54.91 54.97 3kxy h ALA 113 Cb 0.57 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 3kxy h ALA 113 CO 0.03 -0.30 0.31 1.15 0.00 0.00 0.00 179.25 180.45 3kxy h THR 114 N 0.04 1.25 -0.21 0.00 2.02 -0.84 -1.21 112.91 113.97 3kxy h THR 114 Ca 0.04 -0.78 -0.05 0.00 0.77 0.00 0.00 66.41 66.39 3kxy h THR 114 Cb 0.13 0.35 -0.01 0.00 -1.74 0.00 0.00 68.15 66.88 3kxy h THR 114 CO -0.00 0.32 -0.06 0.25 0.37 0.00 0.00 175.52 176.39 3kxy h LEU 115 N 1.09 0.42 -1.10 2.58 5.85 -0.75 -1.72 115.31 121.68 3kxy h LEU 115 Ca 0.25 -0.38 -0.03 0.00 0.84 0.00 0.00 57.88 58.56 3kxy h LEU 115 Cb 0.20 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 41.08 3kxy h LEU 115 CO -0.02 0.70 0.27 0.00 -0.34 0.00 0.00 178.44 179.05 3kxy h ALA 116 N 0.73 1.29 -0.40 1.25 0.00 -0.71 -1.56 119.26 119.86 3kxy h ALA 116 Ca 0.05 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.77 3kxy h ALA 116 Cb 0.53 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 3kxy h ALA 116 CO 0.02 0.53 0.09 -0.97 0.00 0.00 0.00 179.25 178.92 3kxy h ASN 117 N 0.90 0.61 -0.76 0.00 -1.24 -1.13 0.30 115.58 114.27 3kxy h ASN 117 Ca 0.22 -0.24 -0.02 0.00 0.71 0.00 0.00 56.30 56.97 3kxy h ASN 117 Cb 0.14 -0.16 -0.04 0.00 0.73 0.00 0.00 38.32 39.00 3kxy h ASN 117 CO -0.02 0.70 0.41 0.25 -1.29 0.00 0.00 177.43 177.47 3kxy h LEU 118 N 0.50 0.96 -0.11 0.34 5.85 -0.92 -2.09 115.31 119.84 3kxy h LEU 118 Ca 0.12 -0.08 -0.04 0.00 0.84 0.00 0.00 57.88 58.72 3kxy h LEU 118 Cb 0.33 -0.24 -0.00 0.00 0.37 0.00 0.00 40.66 41.11 3kxy h LEU 118 CO 0.00 0.78 -0.10 -0.07 -0.34 0.00 0.00 178.44 178.72 3kxy h LEU 119 N 1.08 0.28 -0.59 2.25 3.38 -1.11 -0.80 115.31 119.80 3kxy h LEU 119 Ca 0.27 -0.47 0.12 0.00 0.09 0.00 0.00 57.88 57.89 3kxy h LEU 119 Cb 0.04 -0.08 -0.11 0.00 0.09 0.00 0.00 40.66 40.60 3kxy h LEU 119 CO -0.04 0.69 -0.17 0.44 0.09 0.00 0.00 178.44 179.45 3kxy h ASP 120 N -0.13 -0.61 0.49 -0.43 3.32 -0.69 0.09 116.42 118.47 3kxy h ASP 120 Ca 0.02 0.18 -0.19 0.00 0.02 0.00 0.00 57.03 57.06 3kxy h ASP 120 Cb 0.60 0.39 -0.01 0.00 0.22 0.00 0.00 39.33 40.53 3kxy h ASP 120 CO 0.02 -0.21 -0.83 0.45 -1.72 0.00 0.00 179.24 176.96 3kxy h HIS 121 N -0.02 0.35 -0.47 4.55 3.86 -1.38 -2.41 115.15 119.63 3kxy h HIS 121 Ca 0.28 -0.18 0.00 0.00 -1.16 0.00 0.00 60.37 59.32 3kxy h HIS 121 Cb 0.45 -0.04 -0.02 0.00 1.06 0.00 0.00 27.41 28.85 3kxy h HIS 121 CO -0.50 0.96 0.31 0.00 0.86 0.00 0.00 177.93 179.56 3kxy h ALA 122 N 0.98 0.59 0.18 2.45 0.00 -0.37 -2.45 119.26 120.64 3kxy h ALA 122 Ca -0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 3kxy h ALA 122 Cb 1.43 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.04 3kxy h ALA 122 CO 0.13 0.04 -0.09 0.93 0.00 0.00 0.00 179.25 180.27 3kxy h GLU 123 N 0.63 -0.23 -0.72 0.00 5.08 -0.97 -2.06 114.58 116.31 3kxy h GLU 123 Ca 0.17 0.02 0.15 0.00 -1.00 0.00 0.00 59.36 58.69 3kxy h GLU 123 Cb -0.07 0.05 -0.14 0.00 0.50 0.00 0.00 28.75 29.10 3kxy h GLU 123 CO -0.04 -0.10 -0.16 0.35 -1.00 0.00 0.00 179.01 178.06 3kxy h PHE 124 N -0.31 -0.34 -0.08 4.33 3.57 -1.24 -0.40 116.94 122.47 3kxy h PHE 124 Ca -0.02 0.06 -0.18 0.00 3.53 0.00 0.00 57.97 61.36 3kxy h PHE 124 Cb 0.24 0.26 -0.01 0.00 2.79 0.00 0.00 35.95 39.24 3kxy h PHE 124 CO -0.05 -0.30 -0.70 -1.49 -2.23 0.00 0.00 178.31 173.54 3kxy h TRP 125 N 0.01 0.51 0.00 0.41 4.06 -1.39 -2.08 115.95 117.48 3kxy h TRP 125 Ca 0.35 -0.22 -0.03 0.00 2.06 0.00 0.00 58.89 61.05 3kxy h TRP 125 Cb 0.55 -0.08 -0.00 0.00 -1.00 0.00 0.00 29.16 28.62 3kxy h TRP 125 CO -0.56 0.96 -0.16 1.96 -3.56 0.00 0.00 178.44 177.08 3kxy h GLN 126 N 0.26 0.00 0.10 0.49 4.20 -0.46 0.31 115.11 120.01 3kxy h GLN 126 Ca -0.02 0.00 -0.26 0.00 0.06 0.00 0.00 58.65 58.42 3kxy h GLN 126 Cb 1.27 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 29.04 3kxy h GLN 126 CO 0.12 0.16 -1.23 -0.09 -0.67 0.00 0.00 178.83 177.12 3kxy h ARG 127 N 0.00 0.20 0.00 1.46 2.43 -0.89 -3.39 114.38 114.19 3kxy h ARG 127 Ca -0.00 -0.35 -0.02 0.00 -0.81 0.00 0.00 59.98 58.80 3kxy h ARG 127 Cb 0.35 0.13 -0.00 0.00 -0.42 0.00 0.00 29.97 30.02 3kxy h ARG 127 CO 0.02 1.14 -0.15 1.25 -1.51 0.00 0.00 179.97 180.72 3kxy h LEU 128 N 0.06 0.00-10.28 3.80 5.85 -0.73 -3.46 115.31 110.55 3kxy h LEU 128 Ca -0.12 -0.52 -0.52 0.00 0.84 0.00 0.00 57.88 57.57 3kxy h LEU 128 Cb 1.93 0.00 0.14 0.00 0.37 0.00 0.00 40.66 43.10 3kxy h LEU 128 CO 0.18 0.85 0.32 -0.76 -0.34 0.00 0.00 178.44 178.69 3kxy s LEU 129 N -8.31 3.09 0.63 2.25 1.43 0.10 -4.98 118.68 112.90 3kxy s LEU 129 Ca -0.13 1.95 -0.18 0.00 -1.03 0.00 0.00 54.13 54.75 3kxy s LEU 129 Cb -0.01 -4.54 -0.04 0.00 0.03 0.00 0.00 46.19 41.64 3kxy s LEU 129 CO 0.39 -2.14 0.94 -2.65 0.23 0.00 0.00 176.35 173.13 3kxy n PRO 130 N -3.36 0.78 -2.25 1.29 -0.02 -1.26 -4.81 135.00 125.36 3kxy n PRO 130 Ca 0.10 0.31 -0.32 0.00 -2.02 0.00 0.00 63.50 61.57 3kxy n PRO 130 Cb 0.52 -2.16 -0.02 0.00 -0.02 0.00 0.00 33.50 31.83 3kxy n PRO 130 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48