#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 0.95 -0.09 6.12 5.75 -1.26 -4.92 116.55 123.09 3kxy n ASP 2 Ca 0.00 -1.92 -0.02 0.00 -0.01 0.00 0.00 54.79 52.84 3kxy n ASP 2 Cb 0.00 -0.75 0.22 0.00 -1.03 0.00 0.00 41.12 39.56 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 0.69 -0.20 -2.12 5.85 -1.99 -2.38 115.31 115.15 3kxy h LEU 3 Ca -0.36 -0.12 -0.01 0.00 0.84 0.00 0.00 57.88 58.23 3kxy h LEU 3 Cb 1.20 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 42.04 3kxy h LEU 3 CO 0.33 0.70 0.10 0.74 -0.34 0.00 0.00 178.44 179.97 3kxy h THR 4 N 0.71 1.13 -0.38 1.05 2.02 -1.96 -1.09 112.91 114.41 3kxy h THR 4 Ca 0.16 -0.38 -0.05 0.00 0.77 0.00 0.00 66.41 66.90 3kxy h THR 4 Cb 0.30 1.01 -0.02 0.00 -1.74 0.00 0.00 68.15 67.70 3kxy h THR 4 CO 0.00 0.13 0.00 0.77 0.37 0.00 0.00 175.52 176.79 3kxy h SER 5 N 0.20 0.56 -0.16 4.18 4.64 -1.91 -1.20 113.55 119.86 3kxy h SER 5 Ca 0.07 -0.11 -0.01 0.00 -0.47 0.00 0.00 61.79 61.27 3kxy h SER 5 Cb 0.12 -0.15 -0.01 0.00 -0.31 0.00 0.00 62.40 62.05 3kxy h SER 5 CO -0.01 0.62 0.06 0.11 -0.87 0.00 0.00 176.83 176.75 3kxy h LYS 6 N 0.56 0.23 -0.32 4.77 1.57 -1.08 0.57 116.57 122.87 3kxy h LYS 6 Ca 0.12 -0.04 -0.05 0.00 -1.87 0.00 0.00 60.65 58.81 3kxy h LYS 6 Cb 0.35 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.61 3kxy h LYS 6 CO 0.01 0.31 0.01 0.28 -0.57 0.00 0.00 179.45 179.49 3kxy h VAL 7 N 0.10 1.19 -0.43 0.50 2.07 -0.95 0.44 116.25 119.16 3kxy h VAL 7 Ca 0.05 -0.74 -0.13 0.00 0.82 0.00 0.00 66.70 66.70 3kxy h VAL 7 Cb 0.17 0.94 -0.01 0.00 -1.52 0.00 0.00 31.29 30.86 3kxy h VAL 7 CO -0.00 0.25 -0.25 0.78 0.02 0.00 0.00 177.57 178.37 3kxy h ASN 8 N 0.48 0.92 -0.74 0.57 2.35 -0.93 0.97 115.58 119.20 3kxy h ASN 8 Ca 0.10 -0.36 -0.02 0.00 -0.55 0.00 0.00 56.30 55.48 3kxy h ASN 8 Cb 0.31 -0.25 -0.04 0.00 0.05 0.00 0.00 38.32 38.38 3kxy h ASN 8 CO 0.01 1.12 0.38 -0.09 -1.65 0.00 0.00 177.43 177.20 3kxy h ARG 9 N 0.77 1.06 0.27 0.81 9.65 -0.34 -1.24 114.38 125.36 3kxy h ARG 9 Ca 0.09 -0.13 -0.01 0.00 -1.10 0.00 0.00 59.98 58.83 3kxy h ARG 9 Cb 0.81 -0.20 0.00 0.00 -1.39 0.00 0.00 29.97 29.19 3kxy h ARG 9 CO 0.07 0.80 -0.13 1.25 2.80 0.00 0.00 179.97 184.76 3kxy h LEU 10 N 1.06 -0.30 -1.86 3.80 5.85 -0.43 -2.92 115.31 120.50 3kxy h LEU 10 Ca 0.26 -0.14 -0.01 0.00 0.84 0.00 0.00 57.88 58.83 3kxy h LEU 10 Cb 0.07 0.08 -0.00 0.00 0.37 0.00 0.00 40.66 41.18 3kxy h LEU 10 CO -0.04 -0.02 -0.04 -0.07 -0.34 0.00 0.00 178.44 177.93 3kxy h LEU 11 N -0.59 0.00 -0.29 2.25 3.38 -0.73 -1.79 115.31 117.53 3kxy h LEU 11 Ca -0.04 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.74 3kxy h LEU 11 Cb 0.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.18 3kxy h LEU 11 CO 0.06 0.04 -0.62 0.00 0.09 0.00 0.00 178.44 178.01 3kxy h ALA 12 N 1.96 0.46 -0.11 1.53 0.00 -1.12 -0.63 119.26 121.36 3kxy h ALA 12 Ca -0.00 -0.54 -0.21 0.00 0.00 0.00 0.00 54.91 54.16 3kxy h ALA 12 Cb 0.39 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.12 3kxy h ALA 12 CO 0.00 0.69 -0.79 1.49 0.00 0.00 0.00 179.25 180.65 3kxy h GLU 13 N 0.59 0.64 -0.37 0.00 4.81 -1.25 -2.43 114.58 116.58 3kxy h GLU 13 Ca -0.01 -0.54 0.00 0.00 -0.13 0.00 0.00 59.36 58.68 3kxy h GLU 13 Cb 1.22 0.12 -0.02 0.00 0.63 0.00 0.00 28.75 30.70 3kxy h GLU 13 CO 0.13 1.16 0.23 0.35 -0.73 0.00 0.00 179.01 180.15 3kxy h PHE 14 N 0.43 0.48 -0.34 0.92 3.57 -1.32 -1.76 116.94 118.91 3kxy h PHE 14 Ca -0.05 0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.49 3kxy h PHE 14 Cb 1.40 -0.16 -0.03 0.00 2.79 0.00 0.00 35.95 39.95 3kxy h PHE 14 CO 0.07 0.32 0.14 0.00 -2.23 0.00 0.00 178.31 176.61 3kxy h ALA 15 N 1.11 0.41 -1.00 2.41 0.00 -1.08 -1.65 119.26 119.46 3kxy h ALA 15 Ca 0.13 0.03 0.06 0.00 0.00 0.00 0.00 54.91 55.14 3kxy h ALA 15 Cb -0.02 -0.00 -0.07 0.00 0.00 0.00 0.00 17.79 17.70 3kxy h ALA 15 CO -0.03 -0.25 0.65 0.78 0.00 0.00 0.00 179.25 180.40 3kxy h GLY 16 N 0.29 1.51 2.00 0.00 0.00 -1.19 -0.25 103.07 105.44 3kxy h GLY 16 Ca 0.15 -0.47 -0.12 0.00 0.00 0.00 0.00 47.33 46.89 3kxy h GLY 16 CO -0.14 0.34 -0.56 3.21 0.00 0.00 0.00 176.54 179.38 3kxy h ARG 17 N 1.17 0.00 -0.01 4.80 3.08 -0.71 -3.16 114.38 119.55 3kxy h ARG 17 Ca 0.43 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.48 3kxy h ARG 17 Cb 0.17 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.22 3kxy h ARG 17 CO -0.17 0.56 -0.56 0.44 -1.07 0.00 0.00 179.97 179.18 3kxy n ILE 18 N -3.69 0.00 -0.38 2.04 -5.35 -0.68 -4.97 119.36 106.33 3kxy n ILE 18 Ca -0.01 -0.13 0.00 0.00 -0.27 0.00 0.00 62.75 62.34 3kxy n ILE 18 Cb 0.60 0.86 0.00 0.00 -1.74 0.00 0.00 39.64 39.37 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 1.43 1.08 3.86 3.28 0.00 -0.37 -5.08 105.19 109.39 3kxy n GLY 19 Ca 0.08 -0.29 -0.32 0.00 0.00 0.00 0.00 46.02 45.49 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 4.16 0.18 0.99 1.43 -0.25 -5.02 118.68 120.17 3kxy s LEU 20 Ca 0.00 0.22 -0.13 0.00 -1.03 0.00 0.00 54.13 53.18 3kxy s LEU 20 Cb 0.00 -2.62 0.13 0.00 0.03 0.00 0.00 46.19 43.73 3kxy s LEU 20 CO 0.00 0.22 1.78 -0.65 0.23 0.00 0.00 176.35 177.93 3kxy h PRO 21 N 3.57 0.45 -2.59 1.29 0.11 -1.98 -3.35 132.00 129.49 3kxy h PRO 21 Ca -0.47 -0.03 0.10 0.00 0.11 0.00 0.00 66.00 65.71 3kxy h PRO 21 Cb 1.17 -0.10 -0.10 0.00 0.11 0.00 0.00 31.00 32.09 3kxy h PRO 21 CO 0.69 0.30 0.38 -1.54 -0.21 0.00 0.00 178.00 177.62 3kxy s SER 22 N -5.47 -0.31 -0.18 -2.05 1.04 -1.26 -4.89 113.70 100.58 3kxy s SER 22 Ca -0.13 -0.29 -0.09 0.00 0.48 0.00 0.00 55.95 55.92 3kxy s SER 22 Cb 0.14 0.54 0.07 0.00 0.10 0.00 0.00 66.02 66.87 3kxy s SER 22 CO 0.73 -0.95 0.42 -0.22 0.98 0.00 0.00 173.24 174.20 3kxy s LEU 23 N -2.80 -0.31 0.13 2.42 2.96 -1.26 -4.97 118.68 114.84 3kxy s LEU 23 Ca 0.08 0.95 -0.13 0.00 -0.22 0.00 0.00 54.13 54.82 3kxy s LEU 23 Cb -0.02 1.39 0.02 0.00 0.50 0.00 0.00 46.19 48.07 3kxy s LEU 23 CO -0.02 -0.21 0.33 -0.44 -1.32 0.00 0.00 176.35 174.69 3kxy s SER 24 N 1.82 -0.08 0.39 3.68 0.01 -1.26 -3.95 113.70 114.30 3kxy s SER 24 Ca -0.07 -0.52 -0.11 0.00 1.31 0.00 0.00 55.95 56.56 3kxy s SER 24 Cb -0.09 0.43 -0.07 0.00 0.21 0.00 0.00 66.02 66.50 3kxy s SER 24 CO -0.13 -0.84 0.75 -0.76 0.41 0.00 0.00 173.24 172.67 3kxy s LEU 25 N -2.85 3.87 1.18 2.44 1.43 -1.26 -4.65 118.68 118.83 3kxy s LEU 25 Ca 0.06 1.13 -0.19 0.00 -1.03 0.00 0.00 54.13 54.10 3kxy s LEU 25 Cb 0.03 -4.00 0.28 0.00 0.03 0.00 0.00 46.19 42.53 3kxy s LEU 25 CO -0.09 -0.37 1.15 -1.81 0.23 0.00 0.00 176.35 175.47 3kxy s ASP 26 N -3.06 1.18 0.08 2.29 1.11 0.11 -4.72 116.67 113.64 3kxy s ASP 26 Ca 0.51 0.51 0.17 0.00 0.18 0.00 0.00 52.55 53.92 3kxy s ASP 26 Cb -0.10 -0.67 0.71 0.00 1.07 0.00 0.00 42.92 43.92 3kxy s ASP 26 CO 0.30 -3.95 1.52 -1.84 1.18 0.00 0.00 175.17 172.38 3kxy n GLU 27 N -4.63 0.06 -0.11 8.23 0.00 -1.26 -0.30 120.64 122.64 3kxy n GLU 27 Ca 0.14 0.31 0.12 0.00 0.00 0.00 0.00 57.16 57.73 3kxy n GLU 27 Cb 0.60 -1.61 0.16 0.00 0.00 0.00 0.00 31.44 30.59 3kxy n GLU 27 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 3kxy n GLU 28 N -1.71 2.38 -2.88 3.44 -0.58 -1.26 -4.97 120.64 115.05 3kxy n GLU 28 Ca 0.03 -2.11 -0.10 0.00 -0.42 0.00 0.00 57.16 54.56 3kxy n GLU 28 Cb 0.18 -1.48 0.03 0.00 -0.57 0.00 0.00 31.44 29.60 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 1.40 0.32 3.33 0.62 0.00 0.59 -4.78 105.19 106.68 3kxy n GLY 29 Ca 0.17 -0.32 -0.18 0.00 0.00 0.00 0.00 46.02 45.69 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 -5.44 1.30 -0.28 1.61 -1.94 -1.26 -0.87 119.30 112.42 3kxy s MET 30 Ca 0.22 -1.59 -0.22 0.00 -1.71 0.00 0.00 55.69 52.39 3kxy s MET 30 Cb -0.10 -0.97 0.08 0.00 2.01 0.00 0.00 34.83 35.86 3kxy s MET 30 CO 0.27 0.12 0.77 0.00 -0.01 0.00 0.00 175.02 176.17 3kxy s ALA 31 N -3.09 -1.86 0.00 3.03 0.00 -0.84 0.04 121.76 119.03 3kxy s ALA 31 Ca 0.23 2.11 0.08 0.00 0.00 0.00 0.00 51.96 54.38 3kxy s ALA 31 Cb 0.01 -1.31 -0.02 0.00 0.00 0.00 0.00 23.12 21.80 3kxy s ALA 31 CO 0.06 -0.33 -0.25 -1.12 0.00 0.00 0.00 175.76 174.12 3kxy s SER 32 N 0.71 3.21 0.26 0.00 0.01 -1.26 0.47 113.70 117.10 3kxy s SER 32 Ca -0.02 -0.49 0.06 0.00 1.31 0.00 0.00 55.95 56.81 3kxy s SER 32 Cb -0.05 -0.38 -0.05 0.00 0.21 0.00 0.00 66.02 65.75 3kxy s SER 32 CO -0.06 0.30 -0.07 -0.76 0.41 0.00 0.00 173.24 173.06 3kxy s LEU 33 N -0.88 2.46 -0.07 2.44 1.43 0.74 -4.99 118.68 119.82 3kxy s LEU 33 Ca 0.11 -1.16 -0.02 0.00 -1.03 0.00 0.00 54.13 52.03 3kxy s LEU 33 Cb -0.10 -0.60 0.03 0.00 0.03 0.00 0.00 46.19 45.55 3kxy s LEU 33 CO 0.00 -0.33 0.04 -0.22 0.23 0.00 0.00 176.35 176.07 3kxy s LEU 34 N -3.40 0.38 -0.16 1.79 2.96 -1.26 -0.92 118.68 118.06 3kxy s LEU 34 Ca 0.28 -0.05 -0.08 0.00 -0.22 0.00 0.00 54.13 54.06 3kxy s LEU 34 Cb 0.03 -0.29 -0.04 0.00 0.50 0.00 0.00 46.19 46.39 3kxy s LEU 34 CO 0.10 -0.23 0.10 -0.36 -1.32 0.00 0.00 176.35 174.64 3kxy s PHE 35 N 2.07 3.38 -1.03 5.38 0.08 0.85 -4.41 117.98 124.30 3kxy s PHE 35 Ca 0.05 0.28 0.00 0.00 0.12 0.00 0.00 56.93 57.38 3kxy s PHE 35 Cb -0.12 -2.04 0.00 0.00 -0.57 0.00 0.00 43.02 40.28 3kxy s PHE 35 CO -0.04 0.37 0.00 -0.25 -0.10 0.00 0.00 175.22 175.20 3kxy n ASP 36 N 3.01 -4.67 -0.79 1.36 8.00 -1.26 -1.49 116.55 120.71 3kxy n ASP 36 Ca -0.17 0.24 -0.10 0.00 0.71 0.00 0.00 54.79 55.46 3kxy n ASP 36 Cb 0.53 -3.59 -0.04 0.00 -0.02 0.00 0.00 41.12 38.00 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 -0.86 -0.75 0.00 -1.24 1.02 -1.26 -4.78 120.64 112.77 3kxy n GLU 37 Ca -0.10 0.85 0.00 0.00 -0.02 0.00 0.00 57.16 57.90 3kxy n GLU 37 Cb 0.50 -4.80 0.00 0.00 -0.02 0.00 0.00 31.44 27.11 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 -2.63 0.00 -3.38 3.49 6.02 -0.56 -5.05 117.38 115.27 3kxy n GLN 38 Ca -0.10 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.46 3kxy n GLN 38 Cb 0.35 -0.34 -0.09 0.00 1.02 0.00 0.00 30.24 31.18 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 -1.38 5.16 0.09 5.09 1.01 -0.63 -4.94 120.40 124.80 3kxy s VAL 39 Ca 0.00 -0.47 -0.16 0.00 0.00 0.00 0.00 61.98 61.36 3kxy s VAL 39 Cb 0.00 -3.99 -0.06 0.00 0.00 0.00 0.00 36.38 32.33 3kxy s VAL 39 CO 0.00 -0.37 0.51 -0.83 0.00 0.00 0.00 175.10 174.41 3kxy s GLY 40 N 1.75 2.52 -0.03 4.51 0.00 -1.26 -0.10 107.32 114.72 3kxy s GLY 40 Ca 0.09 -0.12 0.01 0.00 0.00 0.00 0.00 44.72 44.71 3kxy s GLY 40 CO 0.12 0.22 -0.05 0.14 0.00 0.00 0.00 173.10 173.54 3kxy s VAL 41 N -1.26 0.47 -0.05 1.40 1.01 -0.10 -1.34 120.40 120.53 3kxy s VAL 41 Ca 0.32 -0.16 0.06 0.00 0.00 0.00 0.00 61.98 62.20 3kxy s VAL 41 Cb -0.17 -0.46 -0.02 0.00 0.00 0.00 0.00 36.38 35.73 3kxy s VAL 41 CO 0.18 0.18 -0.22 -0.89 0.00 0.00 0.00 175.10 174.34 3kxy s THR 42 N 0.48 2.34 -0.24 3.92 2.01 0.23 -0.19 115.64 124.20 3kxy s THR 42 Ca -0.06 -0.98 -0.07 0.00 0.31 0.00 0.00 61.69 60.89 3kxy s THR 42 Cb -0.09 -1.86 -0.03 0.00 0.01 0.00 0.00 72.50 70.52 3kxy s THR 42 CO -0.00 0.57 0.07 -0.76 -0.69 0.00 0.00 174.62 173.81 3kxy s LEU 43 N -0.39 3.48 -0.28 4.42 1.43 0.18 -1.73 118.68 125.79 3kxy s LEU 43 Ca 0.03 -0.18 -0.02 0.00 -1.03 0.00 0.00 54.13 52.93 3kxy s LEU 43 Cb -0.12 -1.93 0.03 0.00 0.03 0.00 0.00 46.19 44.21 3kxy s LEU 43 CO 0.02 -0.01 -0.02 -0.76 0.23 0.00 0.00 176.35 175.81 3kxy s LEU 44 N 1.48 3.60 -0.28 1.79 1.43 -0.39 -1.99 118.68 124.31 3kxy s LEU 44 Ca 0.06 -1.03 -0.20 0.00 -1.03 0.00 0.00 54.13 51.93 3kxy s LEU 44 Cb -0.15 -1.71 -0.02 0.00 0.03 0.00 0.00 46.19 44.34 3kxy s LEU 44 CO 0.04 -0.20 0.60 -0.22 0.23 0.00 0.00 176.35 176.80 3kxy s LEU 45 N 1.32 4.10 -0.95 1.79 2.96 -0.04 0.17 118.68 128.02 3kxy s LEU 45 Ca -0.02 0.52 -0.10 0.00 -0.22 0.00 0.00 54.13 54.31 3kxy s LEU 45 Cb -0.18 -2.79 0.24 0.00 0.50 0.00 0.00 46.19 43.97 3kxy s LEU 45 CO -0.02 -0.40 0.91 -0.76 -1.32 0.00 0.00 176.35 174.76 3kxy s LEU 46 N 2.50 6.39 0.17 -0.68 1.02 -0.01 -4.79 118.68 123.29 3kxy s LEU 46 Ca 0.24 -3.21 -0.16 0.00 0.02 0.00 0.00 54.13 51.03 3kxy s LEU 46 Cb -0.15 -2.17 0.13 0.00 0.02 0.00 0.00 46.19 44.02 3kxy s LEU 46 CO 0.10 -0.40 1.66 0.00 0.02 0.00 0.00 176.35 177.74 3kxy h ALA 47 N 7.08 0.31 -0.36 4.21 0.00 -1.95 0.60 119.26 129.14 3kxy h ALA 47 Ca 0.14 0.17 -0.05 0.00 0.00 0.00 0.00 54.91 55.17 3kxy h ALA 47 Cb 0.94 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 19.05 3kxy h ALA 47 CO 0.88 -0.44 0.04 1.49 0.00 0.00 0.00 179.25 181.21 3kxy h GLU 48 N 0.01 0.62 0.00 0.00 4.81 -1.96 -2.35 114.58 115.70 3kxy h GLU 48 Ca 0.22 -0.18 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 3kxy h GLU 48 Cb 0.33 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.64 3kxy h GLU 48 CO -0.45 0.70 0.00 0.54 -0.73 0.00 0.00 179.01 179.07 3kxy n ARG 49 N -4.53 0.16 -3.81 1.92 5.12 -0.86 -4.91 116.66 109.73 3kxy n ARG 49 Ca -0.01 0.07 -0.26 0.00 -1.93 0.00 0.00 57.85 55.72 3kxy n ARG 49 Cb 0.25 -1.50 0.03 0.00 -1.16 0.00 0.00 32.46 30.07 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 -1.40 -5.23 -4.01 5.56 1.02 0.20 -4.92 120.64 111.87 3kxy n GLU 50 Ca 0.08 0.61 -0.14 0.00 -0.02 0.00 0.00 57.16 57.69 3kxy n GLU 50 Cb 0.24 -5.32 -0.14 0.00 -0.02 0.00 0.00 31.44 26.19 3kxy n GLU 50 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 3kxy s ARG 51 N -6.32 0.23 -0.23 3.49 0.52 -1.00 -1.02 118.95 114.62 3kxy s ARG 51 Ca 0.34 -0.07 -0.08 0.00 -0.52 0.00 0.00 55.73 55.40 3kxy s ARG 51 Cb -0.17 -0.24 -0.04 0.00 0.52 0.00 0.00 34.95 35.02 3kxy s ARG 51 CO 0.82 0.03 0.10 -1.17 0.02 0.00 0.00 175.30 175.10 3kxy s LEU 52 N 0.08 3.77 -0.02 2.53 2.96 -0.20 -0.83 118.68 126.97 3kxy s LEU 52 Ca -0.00 -0.02 -0.05 0.00 -0.22 0.00 0.00 54.13 53.84 3kxy s LEU 52 Cb -0.03 -2.00 -0.04 0.00 0.50 0.00 0.00 46.19 44.62 3kxy s LEU 52 CO -0.00 0.06 0.20 -0.76 -1.32 0.00 0.00 176.35 174.52 3kxy s LEU 53 N 1.09 4.37 -0.16 -0.68 1.43 0.13 -0.86 118.68 124.00 3kxy s LEU 53 Ca 0.05 0.43 0.00 0.00 -1.03 0.00 0.00 54.13 53.58 3kxy s LEU 53 Cb -0.14 -2.53 0.03 0.00 0.03 0.00 0.00 46.19 43.58 3kxy s LEU 53 CO 0.04 0.29 -0.09 -0.76 0.23 0.00 0.00 176.35 176.06 3kxy s LEU 54 N -1.73 1.71 -0.12 1.79 1.43 0.52 -1.27 118.68 121.02 3kxy s LEU 54 Ca 0.25 -0.62 0.02 0.00 -1.03 0.00 0.00 54.13 52.75 3kxy s LEU 54 Cb -0.13 -1.03 -0.01 0.00 0.03 0.00 0.00 46.19 45.06 3kxy s LEU 54 CO 0.15 -0.14 -0.18 -1.61 0.23 0.00 0.00 176.35 174.81 3kxy s GLU 55 N 1.56 3.21 -0.08 1.70 2.02 -0.71 -0.94 118.70 125.46 3kxy s GLU 55 Ca 0.02 -0.78 0.02 0.00 0.02 0.00 0.00 54.97 54.25 3kxy s GLU 55 Cb -0.14 -2.49 0.02 0.00 0.10 0.00 0.00 34.13 31.61 3kxy s GLU 55 CO -0.09 0.16 -0.11 0.00 0.02 0.00 0.00 175.26 175.24 3kxy s ALA 56 N 0.44 1.28 0.23 5.21 0.00 -0.55 -0.60 121.76 127.78 3kxy s ALA 56 Ca -0.13 -0.45 -0.30 0.00 0.00 0.00 0.00 51.96 51.08 3kxy s ALA 56 Cb -0.17 -0.64 -0.09 0.00 0.00 0.00 0.00 23.12 22.22 3kxy s ALA 56 CO 0.06 0.01 1.34 -0.51 0.00 0.00 0.00 175.76 176.66 3kxy s ASP 57 N 0.87 6.82 -0.08 0.00 1.01 -0.45 -1.10 116.67 123.74 3kxy s ASP 57 Ca -0.11 2.50 -0.10 0.00 0.71 0.00 0.00 52.55 55.55 3kxy s ASP 57 Cb -0.15 -2.62 -0.03 0.00 1.01 0.00 0.00 42.92 41.13 3kxy s ASP 57 CO 0.01 -0.57 -0.20 0.52 0.21 0.00 0.00 175.17 175.15 3kxy n VAL 58 N 2.34 1.09 -3.53 -1.27 0.31 0.16 -4.56 118.33 112.87 3kxy n VAL 58 Ca 0.06 0.25 -0.17 0.00 -0.01 0.00 0.00 64.34 64.46 3kxy n VAL 58 Cb 0.42 -1.97 -0.06 0.00 -0.91 0.00 0.00 33.84 31.32 3kxy n VAL 58 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3kxy s VAL 59 N -2.28 0.00 0.34 2.52 0.11 -1.21 -4.44 120.40 115.43 3kxy s VAL 59 Ca -0.16 0.00 -0.24 0.00 -2.93 0.00 0.00 61.98 58.65 3kxy s VAL 59 Cb 0.02 -1.00 -0.10 0.00 -1.53 0.00 0.00 36.38 33.77 3kxy s VAL 59 CO 0.24 0.00 0.91 -0.83 -3.33 0.00 0.00 175.10 172.10 3kxy s GLY 60 N -1.00 2.66 0.20 6.54 0.00 -1.26 -0.84 107.32 113.62 3kxy s GLY 60 Ca -0.09 0.44 0.21 0.00 0.00 0.00 0.00 44.72 45.28 3kxy s GLY 60 CO 0.09 0.82 1.65 4.51 0.00 0.00 0.00 173.10 180.17 3kxy n ILE 61 N 0.25 0.87 0.34 0.90 3.06 -0.11 -2.53 119.36 122.13 3kxy n ILE 61 Ca 0.03 0.24 0.15 0.00 -2.50 0.00 0.00 62.75 60.66 3kxy n ILE 61 Cb 0.51 -1.13 0.59 0.00 0.54 0.00 0.00 39.64 40.16 3kxy n ILE 61 CO 0.00 0.00 0.00 -2.24 -2.50 0.00 0.00 176.55 171.81 3kxy h ASP 62 N 0.00 0.00 -0.16 9.51 2.03 -1.93 -2.64 116.42 123.23 3kxy h ASP 62 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 3kxy h ASP 62 Cb 0.34 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.84 3kxy h ASP 62 CO 0.00 0.00 0.00 1.33 -1.03 0.00 0.00 179.24 179.54 3kxy n VAL 63 N -2.67 0.57 -2.79 4.15 0.24 -1.05 -5.02 118.33 111.76 3kxy n VAL 63 Ca 0.01 -0.79 -0.28 0.00 -2.04 0.00 0.00 64.34 61.25 3kxy n VAL 63 Cb 0.27 0.79 -0.01 0.00 -1.47 0.00 0.00 33.84 33.42 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 -0.88 3.74 0.00 1.34 1.43 -1.00 -0.84 118.68 122.47 3kxy s LEU 64 Ca 0.15 0.94 0.00 0.00 -1.03 0.00 0.00 54.13 54.19 3kxy s LEU 64 Cb 0.09 -3.86 0.00 0.00 0.03 0.00 0.00 46.19 42.45 3kxy s LEU 64 CO 0.12 -0.48 0.00 0.61 0.23 0.00 0.00 176.35 176.83 3kxy n GLY 65 N -1.86 2.52 3.73 -3.19 0.00 -1.26 -4.77 105.19 100.36 3kxy n GLY 65 Ca 0.01 -2.11 -0.42 0.00 0.00 0.00 0.00 46.02 43.50 3kxy n GLY 65 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3kxy s GLU 66 N -0.46 4.36 -1.28 1.61 2.56 -1.26 -3.80 118.70 120.43 3kxy s GLU 66 Ca 0.00 2.07 -0.00 0.00 0.00 0.00 0.00 54.97 57.04 3kxy s GLU 66 Cb 0.00 -3.21 0.00 0.00 2.00 0.00 0.00 34.13 32.92 3kxy s GLU 66 CO 0.00 -0.33 0.77 0.41 -0.56 0.00 0.00 175.26 175.55 3kxy n GLY 67 N 2.81 -0.31 0.08 -1.50 0.00 -1.26 -4.91 105.19 100.11 3kxy n GLY 67 Ca 0.08 0.12 -0.05 0.00 0.00 0.00 0.00 46.02 46.17 3kxy n GLY 67 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3kxy h ILE 68 N -1.88 0.91 0.00 -0.61 1.08 -1.99 -3.34 117.51 111.69 3kxy h ILE 68 Ca -0.61 -2.61 0.00 0.00 -0.39 0.00 0.00 64.86 61.25 3kxy h ILE 68 Cb 1.35 2.39 0.00 0.00 -3.07 0.00 0.00 36.82 37.50 3kxy h ILE 68 CO 0.55 0.52 0.00 -0.26 -0.69 0.00 0.00 178.15 178.26 3kxy h PHE 69 N 0.00 0.00 -0.02 1.37 0.04 -1.90 -2.26 116.94 114.17 3kxy h PHE 69 Ca -0.19 0.00 -0.22 0.00 2.80 0.00 0.00 57.97 60.36 3kxy h PHE 69 Cb 1.82 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.97 3kxy h PHE 69 CO 0.00 0.00 -0.90 -0.09 -0.60 0.00 0.00 178.31 176.72 3kxy h ARG 70 N 0.00 0.45 -0.27 1.51 2.43 -1.97 -2.30 114.38 114.24 3kxy h ARG 70 Ca 0.00 -0.46 -0.19 0.00 -0.81 0.00 0.00 59.98 58.52 3kxy h ARG 70 Cb 0.65 0.12 0.00 0.00 -0.42 0.00 0.00 29.97 30.32 3kxy h ARG 70 CO 0.00 1.11 -0.57 1.96 -1.51 0.00 0.00 179.97 180.96 3kxy h GLN 71 N 0.27 0.84 -0.08 0.20 4.20 -1.63 -2.63 115.11 116.28 3kxy h GLN 71 Ca -0.07 -0.55 -0.03 0.00 0.06 0.00 0.00 58.65 58.06 3kxy h GLN 71 Cb 1.53 0.07 -0.01 0.00 0.30 0.00 0.00 27.48 29.37 3kxy h GLN 71 CO 0.16 1.18 -0.10 -0.07 -0.67 0.00 0.00 178.83 179.32 3kxy h LEU 72 N 0.64 0.10 -0.64 1.46 4.07 -1.44 -1.52 115.31 117.98 3kxy h LEU 72 Ca 0.01 -0.01 -0.14 0.00 0.08 0.00 0.00 57.88 57.81 3kxy h LEU 72 Cb 1.18 -0.03 -0.01 0.00 1.08 0.00 0.00 40.66 42.88 3kxy h LEU 72 CO 0.12 0.22 -0.53 0.00 -1.08 0.00 0.00 178.44 177.18 3kxy h ALA 73 N 1.79 0.83 -0.47 1.53 0.00 -1.20 -1.27 119.26 120.47 3kxy h ALA 73 Ca 0.02 -0.50 -0.13 0.00 0.00 0.00 0.00 54.91 54.30 3kxy h ALA 73 Cb 0.25 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3kxy h ALA 73 CO 0.01 0.68 -0.23 0.77 0.00 0.00 0.00 179.25 180.49 3kxy h SER 74 N 0.31 1.02 -0.45 0.00 0.02 -1.04 -3.05 113.55 110.36 3kxy h SER 74 Ca 0.01 -0.40 -0.01 0.00 -0.84 0.00 0.00 61.79 60.54 3kxy h SER 74 Cb 1.04 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 63.27 3kxy h SER 74 CO 0.09 1.20 0.23 0.15 -1.14 0.00 0.00 176.83 177.36 3kxy h PHE 75 N 0.85 0.64 -0.72 3.45 3.04 -1.11 -2.88 116.94 120.22 3kxy h PHE 75 Ca 0.11 -0.03 0.11 0.00 3.98 0.00 0.00 57.97 62.14 3kxy h PHE 75 Cb 0.81 -0.20 -0.05 0.00 2.56 0.00 0.00 35.95 39.08 3kxy h PHE 75 CO 0.05 0.51 0.47 -0.91 -2.02 0.00 0.00 178.31 176.41 3kxy h ASN 76 N 0.59 0.47 -0.17 0.41 2.35 -1.16 0.12 115.58 118.19 3kxy h ASN 76 Ca 0.16 0.02 -0.01 0.00 -0.55 0.00 0.00 56.30 55.91 3kxy h ASN 76 Cb 0.10 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.37 3kxy h ASN 76 CO -0.02 0.27 0.08 -0.09 -1.65 0.00 0.00 177.43 176.02 3kxy h ARG 77 N 0.52 0.29 -0.29 0.81 2.43 -1.40 -2.38 114.38 114.35 3kxy h ARG 77 Ca 0.34 -0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.45 3kxy h ARG 77 Cb 0.61 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 30.08 3kxy h ARG 77 CO -0.11 0.25 0.00 0.72 -1.51 0.00 0.00 179.97 179.32 3kxy n HIS 78 N -4.45 1.01 -0.10 2.20 8.25 0.24 -4.71 115.22 117.66 3kxy n HIS 78 Ca 0.00 -0.98 0.25 0.00 -0.26 0.00 0.00 57.72 56.73 3kxy n HIS 78 Cb 0.12 -0.35 0.71 0.00 1.12 0.00 0.00 29.99 31.59 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 1.71 0.00 -0.01 4.41 0.09 -0.51 -1.65 115.95 120.00 3kxy h TRP 79 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.02 3kxy h TRP 79 Cb 1.51 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 30.75 3kxy h TRP 79 CO 0.59 0.00 0.03 1.12 0.09 0.00 0.00 178.44 180.27 3kxy h HIS 80 N 0.00 0.00 -0.12 0.12 2.07 -1.84 0.68 115.15 116.06 3kxy h HIS 80 Ca 0.35 0.00 -0.03 0.00 -2.85 0.00 0.00 60.37 57.84 3kxy h HIS 80 Cb 1.44 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 31.41 3kxy h HIS 80 CO 0.00 0.00 -0.08 0.00 -3.07 0.00 0.00 177.93 174.78 3kxy h ARG 81 N 0.00 0.17 0.00 5.12 3.08 -1.68 -3.26 114.38 117.81 3kxy h ARG 81 Ca 0.01 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.03 3kxy h ARG 81 Cb 0.06 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.08 3kxy h ARG 81 CO -0.00 0.26 -0.16 1.19 -1.07 0.00 0.00 179.97 180.20 3kxy n PHE 82 N -4.35 0.00 -3.07 3.04 3.72 -0.34 -5.00 117.46 111.45 3kxy n PHE 82 Ca -0.01 0.00 -0.20 0.00 -0.05 0.00 0.00 57.45 57.19 3kxy n PHE 82 Cb 0.21 -0.00 0.04 0.00 -0.94 0.00 0.00 39.48 38.79 3kxy n PHE 82 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 3kxy n ASP 83 N -1.08 -5.64 -3.80 4.37 8.00 0.09 -5.01 116.55 113.47 3kxy n ASP 83 Ca 0.00 -0.31 -0.13 0.00 0.71 0.00 0.00 54.79 55.06 3kxy n ASP 83 Cb 0.01 -4.41 -0.13 0.00 -0.02 0.00 0.00 41.12 36.58 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 -6.05 1.27 0.07 0.64 1.43 -1.21 -4.69 118.68 110.14 3kxy s LEU 84 Ca 0.33 0.32 0.01 0.00 -1.03 0.00 0.00 54.13 53.77 3kxy s LEU 84 Cb -0.15 0.52 -0.03 0.00 0.03 0.00 0.00 46.19 46.56 3kxy s LEU 84 CO 0.41 -0.07 -0.06 -1.38 0.23 0.00 0.00 176.35 175.48 3kxy s HIS 85 N 0.28 0.72 0.20 0.29 -3.43 -1.11 -4.63 115.29 107.62 3kxy s HIS 85 Ca -0.02 -0.75 -0.13 0.00 -0.80 0.00 0.00 55.06 53.36 3kxy s HIS 85 Cb -0.03 -0.44 -0.07 0.00 -1.43 0.00 0.00 32.58 30.61 3kxy s HIS 85 CO -0.01 -0.15 0.58 -0.06 -2.00 0.00 0.00 174.74 173.10 3kxy s PHE 86 N -2.68 3.52 0.00 0.38 0.08 -1.26 -0.92 117.98 117.11 3kxy s PHE 86 Ca 0.01 1.03 0.00 0.00 0.12 0.00 0.00 56.93 58.10 3kxy s PHE 86 Cb -0.01 -2.37 0.00 0.00 -0.57 0.00 0.00 43.02 40.07 3kxy s PHE 86 CO -0.03 0.33 0.00 0.41 -0.10 0.00 0.00 175.22 175.83 3kxy n GLY 87 N 0.36 4.10 3.42 4.36 0.00 0.17 -4.95 105.19 112.65 3kxy n GLY 87 Ca -0.02 -1.71 -0.14 0.00 0.00 0.00 0.00 46.02 44.15 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 -1.85 -0.54 -0.33 1.61 5.36 -1.26 -1.51 117.98 119.46 3kxy s PHE 88 Ca 0.00 1.23 0.03 0.00 -0.96 0.00 0.00 56.93 57.23 3kxy s PHE 88 Cb 0.00 0.22 0.10 0.00 -0.34 0.00 0.00 43.02 42.99 3kxy s PHE 88 CO 0.00 -0.35 0.05 0.34 -1.46 0.00 0.00 175.22 173.80 3kxy s ASP 89 N -0.17 4.57 0.37 6.13 2.15 -0.68 -4.97 116.67 124.07 3kxy s ASP 89 Ca -0.04 -1.98 0.12 0.00 0.43 0.00 0.00 52.55 51.08 3kxy s ASP 89 Cb -0.03 -1.46 0.90 0.00 -0.30 0.00 0.00 42.92 42.03 3kxy s ASP 89 CO 0.03 -0.37 1.86 -0.33 -0.17 0.00 0.00 175.17 176.19 3kxy h GLU 90 N 7.72 0.58 0.00 4.34 4.39 -1.95 0.41 114.58 130.08 3kxy h GLU 90 Ca -0.07 -0.03 -0.06 0.00 0.34 0.00 0.00 59.36 59.54 3kxy h GLU 90 Cb 1.02 -0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 29.53 3kxy h GLU 90 CO 0.50 0.38 -0.27 -0.07 -1.16 0.00 0.00 179.01 178.40 3kxy h LEU 91 N 0.60 0.00 -0.49 1.33 3.38 -1.97 -3.05 115.31 115.10 3kxy h LEU 91 Ca 0.46 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.43 3kxy h LEU 91 Cb 0.87 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.62 3kxy h LEU 91 CO -0.21 0.27 -0.08 0.35 0.09 0.00 0.00 178.44 178.86 3kxy n THR 92 N -3.85 0.00 -1.69 0.22 -2.24 -0.82 -4.99 114.28 100.90 3kxy n THR 92 Ca -0.02 -0.46 -0.17 0.00 -2.27 0.00 0.00 64.05 61.13 3kxy n THR 92 Cb 0.36 1.03 -0.06 0.00 -2.10 0.00 0.00 70.33 69.56 3kxy n THR 92 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kxy n GLY 93 N 0.70 1.22 3.66 3.38 0.00 0.14 -4.90 105.19 109.39 3kxy n GLY 93 Ca 0.01 -0.19 -0.37 0.00 0.00 0.00 0.00 46.02 45.47 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 -3.79 4.11 0.31 1.61 -0.14 -1.13 -0.94 119.74 119.78 3kxy s LYS 94 Ca 0.00 -0.08 -0.29 0.00 -1.36 0.00 0.00 55.97 54.24 3kxy s LYS 94 Cb 0.00 -3.54 -0.10 0.00 -1.68 0.00 0.00 37.83 32.51 3kxy s LYS 94 CO 0.00 0.01 1.21 0.08 -0.76 0.00 0.00 175.35 175.90 3kxy s VAL 95 N 1.18 3.05 0.11 3.17 1.01 -0.02 -1.69 120.40 127.22 3kxy s VAL 95 Ca 0.12 1.06 0.07 0.00 0.00 0.00 0.00 61.98 63.23 3kxy s VAL 95 Cb -0.14 -3.67 -0.04 0.00 0.00 0.00 0.00 36.38 32.53 3kxy s VAL 95 CO 0.06 0.25 -0.17 -1.10 0.00 0.00 0.00 175.10 174.14 3kxy s GLN 96 N -1.66 1.06 -0.09 2.72 -0.21 -0.57 0.41 119.66 121.32 3kxy s GLN 96 Ca 0.47 -1.19 0.00 0.00 0.02 0.00 0.00 55.36 54.67 3kxy s GLN 96 Cb -0.36 -1.13 -0.03 0.00 1.00 0.00 0.00 33.01 32.49 3kxy s GLN 96 CO 0.48 0.24 -0.09 -0.51 -2.12 0.00 0.00 175.29 173.29 3kxy s LEU 97 N -2.17 3.02 -0.03 2.90 1.43 -0.26 -0.66 118.68 122.91 3kxy s LEU 97 Ca 0.07 -0.13 0.06 0.00 -1.03 0.00 0.00 54.13 53.11 3kxy s LEU 97 Cb -0.08 -1.67 -0.02 0.00 0.03 0.00 0.00 46.19 44.46 3kxy s LEU 97 CO 0.04 0.29 -0.22 -0.31 0.23 0.00 0.00 176.35 176.38 3kxy s TYR 98 N -0.37 2.47 0.09 0.29 2.02 -0.09 -1.48 117.35 120.28 3kxy s TYR 98 Ca 0.05 -0.37 -0.01 0.00 -0.37 0.00 0.00 57.07 56.38 3kxy s TYR 98 Cb -0.12 -1.56 -0.04 0.00 -0.40 0.00 0.00 41.96 39.84 3kxy s TYR 98 CO 0.02 0.02 0.00 0.00 -1.57 0.00 0.00 175.55 174.03 3kxy s ALA 99 N -0.60 0.75 0.05 3.71 0.00 -0.12 -2.75 121.76 122.80 3kxy s ALA 99 Ca 0.09 -1.35 -0.05 0.00 0.00 0.00 0.00 51.96 50.65 3kxy s ALA 99 Cb -0.11 0.50 -0.02 0.00 0.00 0.00 0.00 23.12 23.50 3kxy s ALA 99 CO -0.00 -0.40 0.08 1.14 0.00 0.00 0.00 175.76 176.58 3kxy s GLN 100 N -3.96 0.65 -0.04 0.00 -2.07 -1.26 -0.35 119.66 112.62 3kxy s GLN 100 Ca 0.15 -0.92 -0.01 0.00 -1.82 0.00 0.00 55.36 52.76 3kxy s GLN 100 Cb 0.07 0.25 0.03 0.00 -1.09 0.00 0.00 33.01 32.27 3kxy s GLN 100 CO -0.04 -0.16 0.04 0.42 -1.32 0.00 0.00 175.29 174.23 3kxy s ILE 101 N -3.20 0.02 0.54 3.63 1.01 -0.04 -4.98 121.20 118.17 3kxy s ILE 101 Ca 0.00 0.31 -0.19 0.00 0.00 0.00 0.00 60.65 60.76 3kxy s ILE 101 Cb 0.02 -0.22 -0.06 0.00 0.01 0.00 0.00 42.46 42.21 3kxy s ILE 101 CO -0.07 0.18 1.11 -0.76 0.00 0.00 0.00 174.94 175.39 3kxy s LEU 102 N 1.85 3.74 0.59 2.97 1.43 -1.26 -1.03 118.68 126.97 3kxy s LEU 102 Ca 0.01 2.11 0.40 0.00 -1.03 0.00 0.00 54.13 55.62 3kxy s LEU 102 Cb -0.12 -4.57 2.16 0.00 0.03 0.00 0.00 46.19 43.68 3kxy s LEU 102 CO -0.03 -1.16 2.22 0.00 0.23 0.00 0.00 176.35 177.61 3kxy h ALA 103 N 1.19 1.00 -0.01 4.21 0.00 -1.43 -1.78 119.26 122.45 3kxy h ALA 103 Ca -0.50 0.00 -0.22 0.00 0.00 0.00 0.00 54.91 54.19 3kxy h ALA 103 Cb 1.25 0.00 0.02 0.00 0.00 0.00 0.00 17.79 19.06 3kxy h ALA 103 CO 0.57 0.00 -0.87 0.00 0.00 0.00 0.00 179.25 178.95 3kxy h ALA 104 N 2.00 0.11 -0.18 0.00 0.00 -1.90 -3.28 119.26 116.01 3kxy h ALA 104 Ca 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 54.91 54.26 3kxy h ALA 104 Cb 0.02 0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.85 3kxy h ALA 104 CO 0.00 0.56 0.00 1.04 0.00 0.00 0.00 179.25 180.85 3kxy n GLN 105 N -4.00 2.18 -2.04 0.00 3.00 -0.88 -4.91 117.38 110.73 3kxy n GLN 105 Ca -0.11 -1.75 -0.41 0.00 -0.01 0.00 0.00 57.00 54.72 3kxy n GLN 105 Cb 0.80 -1.47 -0.03 0.00 0.00 0.00 0.00 30.24 29.54 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 -1.74 3.44 0.14 1.08 2.96 -0.72 -4.75 118.68 119.10 3kxy s LEU 106 Ca 0.34 0.94 0.01 0.00 -0.22 0.00 0.00 54.13 55.20 3kxy s LEU 106 Cb 0.21 -3.19 -0.04 0.00 0.50 0.00 0.00 46.19 43.67 3kxy s LEU 106 CO 0.30 -1.91 -0.00 0.42 -1.32 0.00 0.00 176.35 173.84 3kxy s THR 107 N 7.52 0.52 0.34 3.68 -4.23 -1.26 -5.01 115.64 117.20 3kxy s THR 107 Ca 0.74 -1.94 0.02 0.00 -1.18 0.00 0.00 61.69 59.33 3kxy s THR 107 Cb -0.18 -1.98 0.25 0.00 1.34 0.00 0.00 72.50 71.93 3kxy s THR 107 CO 0.29 -0.59 1.99 0.25 -0.54 0.00 0.00 174.62 176.02 3kxy h LEU 108 N 2.82 0.73 -0.69 4.79 5.85 -1.94 0.32 115.31 127.18 3kxy h LEU 108 Ca -0.36 -0.03 -0.13 0.00 0.84 0.00 0.00 57.88 58.20 3kxy h LEU 108 Cb 1.19 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 42.03 3kxy h LEU 108 CO 0.63 0.55 -0.35 -0.08 -0.34 0.00 0.00 178.44 178.85 3kxy h GLU 109 N 0.84 0.62 0.04 1.25 4.81 -1.96 -2.11 114.58 118.07 3kxy h GLU 109 Ca 0.22 -0.29 -0.22 0.00 -0.13 0.00 0.00 59.36 58.94 3kxy h GLU 109 Cb -0.05 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.32 3kxy h GLU 109 CO -0.04 0.88 -1.01 0.00 -0.73 0.00 0.00 179.01 178.11 3kxy h PHE 111 N 0.08 0.62 -0.49 0.00 3.57 -0.32 -1.48 116.94 118.93 3kxy h PHE 111 Ca -0.06 -0.12 -0.12 0.00 3.53 0.00 0.00 57.97 61.20 3kxy h PHE 111 Cb 1.69 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 40.26 3kxy h PHE 111 CO 0.03 0.72 -0.15 0.93 -2.23 0.00 0.00 178.31 177.61 3kxy h GLU 112 N 0.35 0.96 -0.08 1.11 5.08 -1.45 -1.41 114.58 119.14 3kxy h GLU 112 Ca 0.08 -0.38 -0.01 0.00 -1.00 0.00 0.00 59.36 58.05 3kxy h GLU 112 Cb 0.49 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.69 3kxy h GLU 112 CO 0.02 1.05 0.00 0.00 -1.00 0.00 0.00 179.01 179.09 3kxy h ALA 113 N 0.88 0.11 -0.78 3.43 0.00 -1.51 0.03 119.26 121.43 3kxy h ALA 113 Ca 0.12 -0.17 0.02 0.00 0.00 0.00 0.00 54.91 54.88 3kxy h ALA 113 Cb 0.72 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.43 3kxy h ALA 113 CO 0.05 -0.21 0.50 1.15 0.00 0.00 0.00 179.25 180.75 3kxy h THR 114 N -0.13 1.16 -0.13 0.00 2.02 -1.24 -0.21 112.91 114.37 3kxy h THR 114 Ca 0.02 -0.35 -0.02 0.00 0.77 0.00 0.00 66.41 66.84 3kxy h THR 114 Cb 0.34 0.06 -0.00 0.00 -1.74 0.00 0.00 68.15 66.81 3kxy h THR 114 CO 0.00 0.18 0.00 0.25 0.37 0.00 0.00 175.52 176.33 3kxy h LEU 115 N 1.01 0.23 -1.07 2.58 5.85 -1.17 -0.87 115.31 121.86 3kxy h LEU 115 Ca 0.30 -0.31 0.03 0.00 0.84 0.00 0.00 57.88 58.75 3kxy h LEU 115 Cb -0.05 -0.06 -0.05 0.00 0.37 0.00 0.00 40.66 40.86 3kxy h LEU 115 CO -0.09 0.48 0.63 0.00 -0.34 0.00 0.00 178.44 179.12 3kxy h ALA 116 N 0.76 1.38 -0.49 1.25 0.00 -0.75 -0.38 119.26 121.03 3kxy h ALA 116 Ca 0.04 -0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.77 3kxy h ALA 116 Cb 0.36 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 3kxy h ALA 116 CO 0.01 0.53 -0.19 -0.97 0.00 0.00 0.00 179.25 178.63 3kxy h ASN 117 N 1.21 1.01 -0.73 0.00 -1.24 -0.92 -0.70 115.58 114.21 3kxy h ASN 117 Ca 0.38 -0.38 -0.02 0.00 0.71 0.00 0.00 56.30 56.99 3kxy h ASN 117 Cb -0.00 -0.28 -0.04 0.00 0.73 0.00 0.00 38.32 38.74 3kxy h ASN 117 CO -0.11 1.17 0.40 0.25 -1.29 0.00 0.00 177.43 177.85 3kxy h LEU 118 N 0.85 0.93 -0.22 0.34 5.85 -0.41 -1.50 115.31 121.15 3kxy h LEU 118 Ca 0.12 -0.08 -0.20 0.00 0.84 0.00 0.00 57.88 58.56 3kxy h LEU 118 Cb 0.76 -0.24 0.01 0.00 0.37 0.00 0.00 40.66 41.56 3kxy h LEU 118 CO 0.06 0.76 -0.64 -0.07 -0.34 0.00 0.00 178.44 178.21 3kxy h LEU 119 N 1.05 0.94 -0.70 2.25 3.38 -0.90 0.13 115.31 121.45 3kxy h LEU 119 Ca 0.26 -0.58 0.02 0.00 0.09 0.00 0.00 57.88 57.68 3kxy h LEU 119 Cb 0.04 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.47 3kxy h LEU 119 CO -0.04 1.36 0.45 0.44 0.09 0.00 0.00 178.44 180.73 3kxy h ASP 120 N 0.58 0.74 0.05 -0.43 3.32 -0.82 -0.47 116.42 119.39 3kxy h ASP 120 Ca -0.02 -0.01 -0.28 0.00 0.02 0.00 0.00 57.03 56.75 3kxy h ASP 120 Cb 1.26 -0.17 0.02 0.00 0.22 0.00 0.00 39.33 40.66 3kxy h ASP 120 CO 0.14 0.52 -1.10 0.45 -1.72 0.00 0.00 179.24 177.53 3kxy h HIS 121 N 0.88 1.03 -0.55 4.55 3.86 -1.28 -2.57 115.15 121.07 3kxy h HIS 121 Ca 0.28 -0.58 0.03 0.00 -1.16 0.00 0.00 60.37 58.93 3kxy h HIS 121 Cb -0.01 -0.11 -0.04 0.00 1.06 0.00 0.00 27.41 28.31 3kxy h HIS 121 CO -0.04 1.42 0.33 0.00 0.86 0.00 0.00 177.93 180.50 3kxy h ALA 122 N 0.38 0.72 0.00 2.45 0.00 -0.78 -1.42 119.26 120.61 3kxy h ALA 122 Ca -0.15 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.65 3kxy h ALA 122 Cb 1.76 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 19.39 3kxy h ALA 122 CO 0.21 0.03 -0.52 0.93 0.00 0.00 0.00 179.25 179.91 3kxy h GLU 123 N 0.64 0.00 0.38 0.00 5.08 -1.13 -1.82 114.58 117.74 3kxy h GLU 123 Ca 0.23 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.57 3kxy h GLU 123 Cb 0.05 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.30 3kxy h GLU 123 CO -0.11 0.52 -0.18 0.35 -1.00 0.00 0.00 179.01 178.59 3kxy h PHE 124 N 0.00 -0.47 -0.26 4.33 3.57 -1.02 -3.04 116.94 120.05 3kxy h PHE 124 Ca -0.01 -0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.45 3kxy h PHE 124 Cb 0.98 0.16 -0.01 0.00 2.79 0.00 0.00 35.95 39.86 3kxy h PHE 124 CO 0.00 -0.14 0.03 -1.49 -2.23 0.00 0.00 178.31 174.48 3kxy h TRP 125 N -0.92 0.37 -0.06 0.41 4.06 -1.30 -0.19 115.95 118.34 3kxy h TRP 125 Ca -0.05 -0.02 0.02 0.00 2.06 0.00 0.00 58.89 60.89 3kxy h TRP 125 Cb 0.54 -0.11 -0.00 0.00 -1.00 0.00 0.00 29.16 28.58 3kxy h TRP 125 CO 0.03 0.36 0.05 0.37 -3.56 0.00 0.00 178.44 175.68 3kxy h GLN 126 N 0.37 0.00 0.02 0.49 4.15 -1.37 0.40 115.11 119.17 3kxy h GLN 126 Ca 0.09 0.00 -0.34 0.00 0.77 0.00 0.00 58.65 59.17 3kxy h GLN 126 Cb 0.20 0.00 -0.05 0.00 0.21 0.00 0.00 27.48 27.83 3kxy h GLN 126 CO 0.00 0.00 -2.03 -2.13 -1.93 0.00 0.00 178.83 172.74 3kxy n ARG 127 N -4.08 0.67 0.13 1.69 0.63 -0.24 -4.45 116.66 111.01 3kxy n ARG 127 Ca -0.02 0.19 -0.24 0.00 -0.92 0.00 0.00 57.85 56.86 3kxy n ARG 127 Cb 0.15 -1.67 -0.16 0.00 0.45 0.00 0.00 32.46 31.23 3kxy n ARG 127 CO 0.00 0.00 0.00 1.25 -2.51 0.00 0.00 177.63 176.37 3kxy h LEU 128 N 0.01 0.80 -0.37 6.15 5.85 -0.67 -3.39 115.31 123.70 3kxy h LEU 128 Ca -0.41 -0.92 -0.14 0.00 0.84 0.00 0.00 57.88 57.24 3kxy h LEU 128 Cb 2.07 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 42.83 3kxy h LEU 128 CO 0.05 1.72 -0.32 -0.07 -0.34 0.00 0.00 178.44 179.49 3kxy h LEU 129 N 0.12 0.91 -9.44 2.25 4.07 -1.15 -3.46 115.31 108.61 3kxy h LEU 129 Ca -0.27 -0.45 -0.59 0.00 0.08 0.00 0.00 57.88 56.64 3kxy h LEU 129 Cb 2.15 -0.26 0.16 0.00 1.08 0.00 0.00 40.66 43.80 3kxy h LEU 129 CO 0.26 1.18 -0.42 -2.65 -1.08 0.00 0.00 178.44 175.72 3kxy n PRO 130 N -4.15 0.53 -0.07 1.13 -0.02 -1.26 -4.64 135.00 126.52 3kxy n PRO 130 Ca -0.02 0.20 -0.08 0.00 -2.02 0.00 0.00 63.50 61.57 3kxy n PRO 130 Cb 0.50 -1.63 -0.05 0.00 -0.02 0.00 0.00 33.50 32.30 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 -2.54 3.81 -0.52 0.00 0.00 -1.26 -5.06 121.76 116.20 3kxy s ALA 132 Ca -0.15 1.43 0.00 0.00 0.00 0.00 0.00 51.96 53.24 3kxy s ALA 132 Cb 0.02 -3.68 0.00 0.00 0.00 0.00 0.00 23.12 19.46 3kxy s ALA 132 CO 0.31 -0.95 0.13 0.43 0.00 0.00 0.00 175.76 175.68