#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 2.58 0.14 6.12 -4.77 -1.26 -4.89 116.67 114.59 3kxy s ASP 2 Ca 0.00 1.17 -0.13 0.00 -3.30 0.00 0.00 52.55 50.29 3kxy s ASP 2 Cb 0.00 -1.83 -0.00 0.00 -1.09 0.00 0.00 42.92 39.99 3kxy s ASP 2 CO 0.00 -3.16 1.57 0.25 0.70 0.00 0.00 175.17 174.54 3kxy h LEU 3 N -1.91 0.81 -0.52 2.11 5.85 -1.99 -2.80 115.31 116.86 3kxy h LEU 3 Ca -0.55 -0.33 0.09 0.00 0.84 0.00 0.00 57.88 57.94 3kxy h LEU 3 Cb 1.33 -0.22 -0.07 0.00 0.37 0.00 0.00 40.66 42.07 3kxy h LEU 3 CO 0.58 0.94 0.10 0.74 -0.34 0.00 0.00 178.44 180.46 3kxy h THR 4 N 0.65 0.70 0.00 1.05 2.02 -2.00 -0.88 112.91 114.45 3kxy h THR 4 Ca 0.12 -0.08 -0.10 0.00 0.77 0.00 0.00 66.41 67.12 3kxy h THR 4 Cb 0.55 0.44 -0.01 0.00 -1.74 0.00 0.00 68.15 67.39 3kxy h THR 4 CO 0.03 0.04 -0.48 0.77 0.37 0.00 0.00 175.52 176.25 3kxy h SER 5 N 0.24 0.00 -0.61 4.18 4.64 -1.93 -0.07 113.55 120.00 3kxy h SER 5 Ca 0.27 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.50 3kxy h SER 5 Cb 0.37 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.43 3kxy h SER 5 CO -0.35 0.48 0.05 0.50 -0.87 0.00 0.00 176.83 176.64 3kxy h LYS 6 N 0.00 1.06 0.06 4.77 3.11 -0.94 -1.20 116.57 123.42 3kxy h LYS 6 Ca -0.00 -0.31 -0.28 0.00 -2.81 0.00 0.00 60.65 57.25 3kxy h LYS 6 Cb 0.94 -0.11 0.02 0.00 -1.00 0.00 0.00 32.23 32.08 3kxy h LYS 6 CO 0.06 1.00 -1.13 0.28 -2.81 0.00 0.00 179.45 176.86 3kxy h VAL 7 N 0.98 1.30 -0.30 2.00 2.07 -0.95 -3.02 116.25 118.33 3kxy h VAL 7 Ca 0.18 -2.39 0.07 0.00 0.82 0.00 0.00 66.70 65.38 3kxy h VAL 7 Cb 0.50 2.54 -0.01 0.00 -1.52 0.00 0.00 31.29 32.79 3kxy h VAL 7 CO 0.02 0.73 0.21 0.78 0.02 0.00 0.00 177.57 179.33 3kxy h ASN 8 N 0.31 0.07 -0.13 0.57 2.35 -0.89 0.72 115.58 118.59 3kxy h ASN 8 Ca -0.15 0.00 -0.15 0.00 -0.55 0.00 0.00 56.30 55.45 3kxy h ASN 8 Cb 1.79 -0.02 -0.01 0.00 0.05 0.00 0.00 38.32 40.13 3kxy h ASN 8 CO 0.21 0.05 -0.43 -0.09 -1.65 0.00 0.00 177.43 175.52 3kxy h ARG 9 N 0.08 0.67 -0.17 0.81 9.65 -1.15 -1.78 114.38 122.49 3kxy h ARG 9 Ca 0.14 -0.36 -0.19 0.00 -1.10 0.00 0.00 59.98 58.46 3kxy h ARG 9 Cb 0.45 0.02 0.00 0.00 -1.39 0.00 0.00 29.97 29.05 3kxy h ARG 9 CO -0.01 0.97 -0.67 1.25 2.80 0.00 0.00 179.97 184.31 3kxy h LEU 10 N 0.54 0.79 -0.81 3.80 6.46 -0.94 -2.73 115.31 122.42 3kxy h LEU 10 Ca 0.04 -0.47 -0.09 0.00 -0.12 0.00 0.00 57.88 57.23 3kxy h LEU 10 Cb 0.97 -0.23 -0.01 0.00 -0.73 0.00 0.00 40.66 40.66 3kxy h LEU 10 CO 0.09 1.24 -0.43 -0.07 -0.62 0.00 0.00 178.44 178.65 3kxy h LEU 11 N 0.49 0.00 -0.22 2.25 3.38 -0.90 -1.06 115.31 119.25 3kxy h LEU 11 Ca -0.02 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.80 3kxy h LEU 11 Cb 1.27 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.02 3kxy h LEU 11 CO 0.13 0.43 -0.45 0.00 0.09 0.00 0.00 178.44 178.64 3kxy h ALA 12 N 1.57 0.35 -0.43 1.53 0.00 -1.27 -1.38 119.26 119.63 3kxy h ALA 12 Ca -0.00 -0.48 -0.14 0.00 0.00 0.00 0.00 54.91 54.29 3kxy h ALA 12 Cb 0.99 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.71 3kxy h ALA 12 CO 0.06 0.50 -0.28 1.49 0.00 0.00 0.00 179.25 181.02 3kxy h GLU 13 N 0.41 0.93 -0.82 0.00 4.81 -1.38 -2.19 114.58 116.35 3kxy h GLU 13 Ca 0.01 -0.43 -0.03 0.00 -0.13 0.00 0.00 59.36 58.78 3kxy h GLU 13 Cb 1.06 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 30.39 3kxy h GLU 13 CO 0.10 1.08 0.39 0.35 -0.73 0.00 0.00 179.01 180.20 3kxy h PHE 14 N 0.79 1.20 -0.06 0.92 3.57 -1.19 -2.63 116.94 119.55 3kxy h PHE 14 Ca 0.09 -0.06 -0.00 0.00 3.53 0.00 0.00 57.97 61.53 3kxy h PHE 14 Cb 0.85 -0.37 -0.00 0.00 2.79 0.00 0.00 35.95 39.22 3kxy h PHE 14 CO 0.05 0.87 0.03 0.00 -2.23 0.00 0.00 178.31 177.04 3kxy h ALA 15 N 1.21 0.07 -0.52 2.41 0.00 -1.10 -2.48 119.26 118.85 3kxy h ALA 15 Ca 0.28 -0.04 0.15 0.00 0.00 0.00 0.00 54.91 55.30 3kxy h ALA 15 Cb 0.13 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 3kxy h ALA 15 CO -0.03 -0.40 0.39 0.78 0.00 0.00 0.00 179.25 179.99 3kxy h GLY 16 N 0.01 0.00 1.33 0.00 0.00 -1.16 -0.87 103.07 102.38 3kxy h GLY 16 Ca 0.02 0.00 -0.28 0.00 0.00 0.00 0.00 47.33 47.07 3kxy h GLY 16 CO -0.00 0.00 -1.16 3.21 0.00 0.00 0.00 176.54 178.59 3kxy h ARG 17 N 0.00 0.57 0.00 4.80 3.08 -1.09 -3.35 114.38 118.39 3kxy h ARG 17 Ca 0.25 -0.72 0.00 0.00 0.07 0.00 0.00 59.98 59.58 3kxy h ARG 17 Cb 1.02 0.23 0.00 0.00 0.08 0.00 0.00 29.97 31.30 3kxy h ARG 17 CO -0.00 1.31 -1.08 0.44 -1.07 0.00 0.00 179.97 179.57 3kxy n ILE 18 N -3.77 0.30 0.00 2.04 -5.35 -0.78 -4.97 119.36 106.82 3kxy n ILE 18 Ca -0.11 -0.36 0.00 0.00 -0.27 0.00 0.00 62.75 62.01 3kxy n ILE 18 Cb 0.95 -0.01 0.00 0.00 -1.74 0.00 0.00 39.64 38.84 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 1.30 1.30 3.83 3.28 0.00 -0.40 -5.11 105.19 109.39 3kxy n GLY 19 Ca 0.01 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.66 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 4.40 0.26 0.99 1.43 -0.96 -5.00 118.68 119.80 3kxy s LEU 20 Ca 0.00 0.69 -0.01 0.00 -1.03 0.00 0.00 54.13 53.78 3kxy s LEU 20 Cb 0.00 -2.35 0.49 0.00 0.03 0.00 0.00 46.19 44.35 3kxy s LEU 20 CO 0.00 0.31 1.82 -0.65 0.23 0.00 0.00 176.35 178.06 3kxy h PRO 21 N 5.21 0.84 -2.79 1.29 0.11 -1.99 -3.36 132.00 131.31 3kxy h PRO 21 Ca -0.51 -0.05 0.07 0.00 0.11 0.00 0.00 66.00 65.62 3kxy h PRO 21 Cb 1.21 -0.19 -0.09 0.00 0.11 0.00 0.00 31.00 32.05 3kxy h PRO 21 CO 0.63 0.56 0.30 -1.54 -0.21 0.00 0.00 178.00 177.74 3kxy s SER 22 N -5.62 -0.34 -0.30 -2.05 1.04 -1.26 -4.91 113.70 100.26 3kxy s SER 22 Ca -0.12 -0.33 -0.12 0.00 0.48 0.00 0.00 55.95 55.86 3kxy s SER 22 Cb 0.21 0.61 0.12 0.00 0.10 0.00 0.00 66.02 67.06 3kxy s SER 22 CO 0.79 -1.08 0.69 -0.22 0.98 0.00 0.00 173.24 174.41 3kxy s LEU 23 N -2.83 -1.05 0.23 2.42 2.96 -1.26 -4.98 118.68 114.16 3kxy s LEU 23 Ca 0.08 1.49 -0.08 0.00 -0.22 0.00 0.00 54.13 55.40 3kxy s LEU 23 Cb -0.03 2.27 -0.02 0.00 0.50 0.00 0.00 46.19 48.91 3kxy s LEU 23 CO -0.01 -0.21 0.34 -0.94 -1.32 0.00 0.00 176.35 174.21 3kxy s SER 24 N 2.58 0.00 0.37 3.68 1.04 -1.26 -3.78 113.70 116.33 3kxy s SER 24 Ca -0.07 -1.09 -0.06 0.00 0.48 0.00 0.00 55.95 55.21 3kxy s SER 24 Cb -0.10 0.50 -0.05 0.00 0.10 0.00 0.00 66.02 66.48 3kxy s SER 24 CO -0.19 -1.02 0.66 -0.76 0.98 0.00 0.00 173.24 172.91 3kxy s LEU 25 N -3.07 3.89 0.00 2.42 1.43 -1.26 -4.62 118.68 117.47 3kxy s LEU 25 Ca 0.28 0.84 -0.12 0.00 -1.03 0.00 0.00 54.13 54.10 3kxy s LEU 25 Cb 0.02 -3.71 0.18 0.00 0.03 0.00 0.00 46.19 42.71 3kxy s LEU 25 CO 0.10 -0.35 0.75 0.47 0.23 0.00 0.00 176.35 177.54 3kxy n ASP 26 N -1.45 -1.18 0.20 2.29 10.43 0.86 -4.72 116.55 122.98 3kxy n ASP 26 Ca -0.00 -1.04 0.05 0.00 2.57 0.00 0.00 54.79 56.37 3kxy n ASP 26 Cb 0.54 -0.65 0.43 0.00 1.84 0.00 0.00 41.12 43.28 3kxy n ASP 26 CO 0.00 0.00 0.00 -0.33 -1.07 0.00 0.00 177.20 175.80 3kxy h GLU 27 N 0.00 0.00 -0.01 -1.24 3.07 -1.99 -0.83 114.58 113.58 3kxy h GLU 27 Ca -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.59 3kxy h GLU 27 Cb 0.79 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.70 3kxy h GLU 27 CO 0.18 0.32 -0.08 0.39 -1.40 0.00 0.00 179.01 178.42 3kxy n GLU 28 N -3.87 1.21 -2.54 2.33 -0.58 -1.26 -4.94 120.64 110.98 3kxy n GLU 28 Ca -0.01 -0.60 -0.05 0.00 -0.42 0.00 0.00 57.16 56.07 3kxy n GLU 28 Cb 0.40 -1.49 0.02 0.00 -0.57 0.00 0.00 31.44 29.80 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 1.22 0.36 3.24 0.62 0.00 -0.32 -4.76 105.19 105.55 3kxy n GLY 29 Ca 0.17 -0.37 -0.19 0.00 0.00 0.00 0.00 46.02 45.63 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 -4.75 1.02 -0.24 1.61 -1.94 -1.26 -1.52 119.30 112.21 3kxy s MET 30 Ca 0.06 -1.19 -0.15 0.00 -1.71 0.00 0.00 55.69 52.70 3kxy s MET 30 Cb -0.03 -0.98 0.07 0.00 2.01 0.00 0.00 34.83 35.91 3kxy s MET 30 CO 0.19 0.20 0.60 0.00 -0.01 0.00 0.00 175.02 176.00 3kxy s ALA 31 N -1.87 -1.60 0.11 3.03 0.00 -0.89 -0.10 121.76 120.44 3kxy s ALA 31 Ca 0.07 2.06 0.10 0.00 0.00 0.00 0.00 51.96 54.19 3kxy s ALA 31 Cb -0.06 -1.22 -0.04 0.00 0.00 0.00 0.00 23.12 21.80 3kxy s ALA 31 CO 0.03 -0.33 -0.23 -1.12 0.00 0.00 0.00 175.76 174.11 3kxy s SER 32 N 1.32 3.52 0.19 0.00 0.01 -1.26 0.80 113.70 118.28 3kxy s SER 32 Ca -0.08 -0.64 0.03 0.00 1.31 0.00 0.00 55.95 56.57 3kxy s SER 32 Cb -0.06 -0.36 -0.05 0.00 0.21 0.00 0.00 66.02 65.76 3kxy s SER 32 CO -0.14 0.20 -0.04 -0.76 0.41 0.00 0.00 173.24 172.91 3kxy s LEU 33 N -1.93 2.29 -0.16 2.44 1.43 0.12 -4.99 118.68 117.89 3kxy s LEU 33 Ca 0.15 -1.14 -0.02 0.00 -1.03 0.00 0.00 54.13 52.09 3kxy s LEU 33 Cb -0.10 -0.25 0.05 0.00 0.03 0.00 0.00 46.19 45.91 3kxy s LEU 33 CO 0.07 -0.46 0.02 -0.22 0.23 0.00 0.00 176.35 175.99 3kxy s LEU 34 N -3.23 1.02 -0.21 1.79 2.96 -1.26 -1.19 118.68 118.56 3kxy s LEU 34 Ca 0.24 -0.59 -0.12 0.00 -0.22 0.00 0.00 54.13 53.43 3kxy s LEU 34 Cb 0.05 -0.57 -0.05 0.00 0.50 0.00 0.00 46.19 46.12 3kxy s LEU 34 CO 0.05 -0.27 0.22 -0.36 -1.32 0.00 0.00 176.35 174.67 3kxy s PHE 35 N 1.88 3.38 -1.35 5.38 0.08 0.05 -4.27 117.98 123.13 3kxy s PHE 35 Ca 0.01 0.39 0.00 0.00 0.12 0.00 0.00 56.93 57.45 3kxy s PHE 35 Cb -0.16 -2.30 0.00 0.00 -0.57 0.00 0.00 43.02 40.00 3kxy s PHE 35 CO -0.07 0.15 0.00 -0.25 -0.10 0.00 0.00 175.22 174.94 3kxy n ASP 36 N 3.97 -4.05 -1.22 1.36 8.00 -1.26 -1.36 116.55 121.99 3kxy n ASP 36 Ca -0.13 0.24 -0.16 0.00 0.71 0.00 0.00 54.79 55.45 3kxy n ASP 36 Cb 0.52 -3.57 -0.07 0.00 -0.02 0.00 0.00 41.12 37.98 3kxy n ASP 36 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3kxy n GLU 37 N -2.42 -1.53 0.00 -1.24 1.02 -1.26 -4.72 120.64 110.50 3kxy n GLU 37 Ca -0.16 1.06 0.00 0.00 -0.02 0.00 0.00 57.16 58.04 3kxy n GLU 37 Cb 0.55 -5.44 0.00 0.00 -0.02 0.00 0.00 31.44 26.53 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 -1.70 0.00 -3.56 3.49 6.02 -0.47 -5.03 117.38 116.14 3kxy n GLN 38 Ca -0.16 0.00 -0.41 0.00 -0.01 0.00 0.00 57.00 56.42 3kxy n GLN 38 Cb 0.63 -0.40 -0.11 0.00 1.02 0.00 0.00 30.24 31.37 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 -1.88 4.86 -0.05 5.09 1.01 -0.66 -4.95 120.40 123.82 3kxy s VAL 39 Ca 0.00 -0.66 -0.18 0.00 0.00 0.00 0.00 61.98 61.14 3kxy s VAL 39 Cb 0.00 -3.65 -0.05 0.00 0.00 0.00 0.00 36.38 32.68 3kxy s VAL 39 CO 0.00 -0.18 0.51 -0.83 0.00 0.00 0.00 175.10 174.60 3kxy s GLY 40 N 1.62 2.49 -0.05 4.51 0.00 -1.26 -0.77 107.32 113.87 3kxy s GLY 40 Ca 0.04 -0.11 0.04 0.00 0.00 0.00 0.00 44.72 44.69 3kxy s GLY 40 CO 0.08 0.64 -0.18 0.14 0.00 0.00 0.00 173.10 173.78 3kxy s VAL 41 N -0.03 1.48 -0.06 1.40 1.01 -0.34 -1.16 120.40 122.69 3kxy s VAL 41 Ca 0.27 -0.74 0.05 0.00 0.00 0.00 0.00 61.98 61.57 3kxy s VAL 41 Cb -0.17 -1.27 -0.01 0.00 0.00 0.00 0.00 36.38 34.94 3kxy s VAL 41 CO 0.14 0.42 -0.23 -0.89 0.00 0.00 0.00 175.10 174.54 3kxy s THR 42 N 0.05 1.89 -0.16 3.92 2.01 -0.39 0.12 115.64 123.08 3kxy s THR 42 Ca -0.04 -0.96 -0.10 0.00 0.31 0.00 0.00 61.69 60.89 3kxy s THR 42 Cb -0.12 -1.62 -0.05 0.00 0.01 0.00 0.00 72.50 70.73 3kxy s THR 42 CO 0.02 0.53 0.19 -0.76 -0.69 0.00 0.00 174.62 173.91 3kxy s LEU 43 N 0.01 4.28 -0.21 4.42 1.43 0.24 -1.19 118.68 127.66 3kxy s LEU 43 Ca -0.07 0.40 -0.01 0.00 -1.03 0.00 0.00 54.13 53.42 3kxy s LEU 43 Cb -0.14 -2.18 0.06 0.00 0.03 0.00 0.00 46.19 43.96 3kxy s LEU 43 CO 0.04 0.23 -0.02 -0.76 0.23 0.00 0.00 176.35 176.07 3kxy s LEU 44 N -0.06 1.88 -0.28 1.79 1.43 -0.42 -2.10 118.68 120.92 3kxy s LEU 44 Ca 0.13 -0.95 -0.19 0.00 -1.03 0.00 0.00 54.13 52.09 3kxy s LEU 44 Cb -0.12 -0.91 -0.02 0.00 0.03 0.00 0.00 46.19 45.17 3kxy s LEU 44 CO 0.02 -0.25 0.56 -0.22 0.23 0.00 0.00 176.35 176.68 3kxy s LEU 45 N 1.61 4.11 -0.78 1.79 2.96 -0.58 0.42 118.68 128.21 3kxy s LEU 45 Ca -0.03 0.44 -0.12 0.00 -0.22 0.00 0.00 54.13 54.21 3kxy s LEU 45 Cb -0.18 -2.71 0.21 0.00 0.50 0.00 0.00 46.19 44.01 3kxy s LEU 45 CO -0.07 -0.37 0.69 -0.76 -1.32 0.00 0.00 176.35 174.52 3kxy s LEU 46 N 2.43 6.42 0.51 -0.68 1.43 -0.79 -4.82 118.68 123.17 3kxy s LEU 46 Ca 0.22 -2.72 0.16 0.00 -1.03 0.00 0.00 54.13 50.76 3kxy s LEU 46 Cb -0.15 -2.13 1.25 0.00 0.03 0.00 0.00 46.19 45.18 3kxy s LEU 46 CO 0.10 -0.53 2.13 0.00 0.23 0.00 0.00 176.35 178.28 3kxy h ALA 47 N 7.62 1.92 0.07 4.21 0.00 -1.95 0.23 119.26 131.35 3kxy h ALA 47 Ca 0.08 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 3kxy h ALA 47 Cb 1.02 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.81 3kxy h ALA 47 CO 0.75 0.04 -0.03 0.93 0.00 0.00 0.00 179.25 180.94 3kxy h GLU 48 N 0.00 -0.09 -0.02 0.00 3.07 -1.96 -3.11 114.58 112.46 3kxy h GLU 48 Ca -0.00 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.87 3kxy h GLU 48 Cb 0.06 0.02 0.00 0.00 -0.84 0.00 0.00 28.75 27.99 3kxy h GLU 48 CO 0.00 0.18 -0.01 0.54 -1.40 0.00 0.00 179.01 178.32 3kxy n ARG 49 N -5.01 1.84 -3.48 2.33 5.12 -1.05 -4.98 116.66 111.42 3kxy n ARG 49 Ca -0.08 -1.24 -0.17 0.00 -1.93 0.00 0.00 57.85 54.42 3kxy n ARG 49 Cb 0.17 -1.47 0.02 0.00 -1.16 0.00 0.00 32.46 30.01 3kxy n ARG 49 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 3kxy n GLU 50 N 0.51 -1.39 -3.61 5.56 1.02 0.77 -4.90 120.64 118.60 3kxy n GLU 50 Ca 0.17 0.94 -0.15 0.00 -0.02 0.00 0.00 57.16 58.11 3kxy n GLU 50 Cb 0.43 -4.19 -0.07 0.00 -0.02 0.00 0.00 31.44 27.59 3kxy n GLU 50 CO 0.00 0.00 0.00 -0.98 1.18 0.00 0.00 177.13 177.33 3kxy s ARG 51 N -4.52 0.88 -0.22 3.49 1.70 -1.10 -2.19 118.95 116.99 3kxy s ARG 51 Ca 0.15 0.81 -0.13 0.00 -0.47 0.00 0.00 55.73 56.09 3kxy s ARG 51 Cb -0.05 0.43 -0.04 0.00 -0.57 0.00 0.00 34.95 34.71 3kxy s ARG 51 CO 0.83 -0.15 0.29 -1.17 -1.08 0.00 0.00 175.30 174.02 3kxy s LEU 52 N 0.00 4.13 0.10 -1.89 2.96 0.04 -1.89 118.68 122.13 3kxy s LEU 52 Ca -0.03 0.33 -0.04 0.00 -0.22 0.00 0.00 54.13 54.18 3kxy s LEU 52 Cb -0.04 -2.33 -0.05 0.00 0.50 0.00 0.00 46.19 44.27 3kxy s LEU 52 CO 0.03 -0.02 0.32 -0.76 -1.32 0.00 0.00 176.35 174.61 3kxy s LEU 53 N 1.22 4.30 -0.22 -0.68 1.43 0.17 -0.96 118.68 123.94 3kxy s LEU 53 Ca 0.14 0.52 -0.02 0.00 -1.03 0.00 0.00 54.13 53.73 3kxy s LEU 53 Cb -0.14 -3.14 0.07 0.00 0.03 0.00 0.00 46.19 43.01 3kxy s LEU 53 CO 0.06 0.11 0.04 -0.76 0.23 0.00 0.00 176.35 176.03 3kxy s LEU 54 N -2.48 1.46 0.03 1.79 1.43 0.61 -1.30 118.68 120.22 3kxy s LEU 54 Ca 0.38 -1.00 -0.10 0.00 -1.03 0.00 0.00 54.13 52.37 3kxy s LEU 54 Cb -0.13 -0.69 -0.05 0.00 0.03 0.00 0.00 46.19 45.36 3kxy s LEU 54 CO 0.24 -0.32 0.36 -1.61 0.23 0.00 0.00 176.35 175.25 3kxy s GLU 55 N 1.78 3.75 -0.05 1.70 2.02 -0.34 -2.01 118.70 125.56 3kxy s GLU 55 Ca 0.01 0.18 -0.02 0.00 0.02 0.00 0.00 54.97 55.15 3kxy s GLU 55 Cb -0.17 -3.08 0.03 0.00 0.10 0.00 0.00 34.13 31.01 3kxy s GLU 55 CO -0.12 0.62 0.05 0.00 0.02 0.00 0.00 175.26 175.83 3kxy s ALA 56 N -1.28 0.35 -0.11 5.21 0.00 -0.81 -1.26 121.76 123.87 3kxy s ALA 56 Ca 0.29 0.11 -0.30 0.00 0.00 0.00 0.00 51.96 52.06 3kxy s ALA 56 Cb -0.14 -0.65 -0.02 0.00 0.00 0.00 0.00 23.12 22.30 3kxy s ALA 56 CO 0.16 -0.49 1.25 -0.51 0.00 0.00 0.00 175.76 176.17 3kxy s ASP 57 N 2.12 6.98 0.00 0.00 1.01 -0.31 -1.62 116.67 124.85 3kxy s ASP 57 Ca 0.05 1.78 0.00 0.00 0.71 0.00 0.00 52.55 55.09 3kxy s ASP 57 Cb -0.12 -2.55 0.00 0.00 1.01 0.00 0.00 42.92 41.26 3kxy s ASP 57 CO -0.04 -0.69 0.00 0.52 0.21 0.00 0.00 175.17 175.18 3kxy n VAL 58 N 5.02 0.00 -4.20 -1.27 0.31 0.22 -4.31 118.33 114.11 3kxy n VAL 58 Ca 0.13 0.31 -0.12 0.00 -0.01 0.00 0.00 64.34 64.65 3kxy n VAL 58 Cb 0.45 -1.25 -0.10 0.00 -0.91 0.00 0.00 33.84 32.03 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 -0.62 0.24 0.12 2.52 -7.23 -1.24 -4.61 120.40 109.58 3kxy s VAL 59 Ca 0.00 -1.95 -0.12 0.00 -1.81 0.00 0.00 61.98 58.10 3kxy s VAL 59 Cb 0.00 -2.23 -0.06 0.00 0.56 0.00 0.00 36.38 34.65 3kxy s VAL 59 CO 0.00 -0.31 0.48 -0.83 -0.31 0.00 0.00 175.10 174.13 3kxy s GLY 60 N -3.13 2.40 0.57 2.32 0.00 -1.26 -0.78 107.32 107.45 3kxy s GLY 60 Ca 0.29 -0.25 0.36 0.00 0.00 0.00 0.00 44.72 45.12 3kxy s GLY 60 CO 0.06 0.00 2.06 1.19 0.00 0.00 0.00 173.10 176.41 3kxy h ILE 61 N 2.81 0.00 0.00 0.90 2.10 -1.40 -2.85 117.51 119.07 3kxy h ILE 61 Ca -0.49 -0.41 -0.04 0.00 1.08 0.00 0.00 64.86 65.00 3kxy h ILE 61 Cb 1.19 1.41 -0.01 0.00 -1.09 0.00 0.00 36.82 38.32 3kxy h ILE 61 CO 0.66 0.00 -0.21 -2.24 -1.08 0.00 0.00 178.15 175.28 3kxy h ASP 62 N 0.00 0.00 0.00 2.19 -0.00 -1.94 -2.58 116.42 114.10 3kxy h ASP 62 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.03 57.03 3kxy h ASP 62 Cb 0.41 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 39.74 3kxy h ASP 62 CO 0.00 0.21 -0.14 0.52 -0.00 0.00 0.00 179.24 179.82 3kxy n VAL 63 N -3.41 0.00 -3.91 4.15 0.31 -1.07 -4.91 118.33 109.49 3kxy n VAL 63 Ca -0.00 -0.36 -0.35 0.00 -0.01 0.00 0.00 64.34 63.62 3kxy n VAL 63 Cb 0.40 1.14 -0.08 0.00 -0.91 0.00 0.00 33.84 34.39 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 -2.17 4.07 0.47 7.52 1.43 -0.97 -2.42 118.68 126.61 3kxy s LEU 64 Ca 0.27 0.23 -0.20 0.00 -1.03 0.00 0.00 54.13 53.40 3kxy s LEU 64 Cb 0.20 -2.02 -0.09 0.00 0.03 0.00 0.00 46.19 44.30 3kxy s LEU 64 CO 0.40 0.25 0.99 -0.83 0.23 0.00 0.00 176.35 177.38 3kxy s GLY 65 N -0.06 2.37 0.89 -3.19 0.00 -1.26 -4.98 107.32 101.09 3kxy s GLY 65 Ca 0.08 0.44 -0.11 0.00 0.00 0.00 0.00 44.72 45.13 3kxy s GLY 65 CO 0.00 0.73 1.10 -0.54 0.00 0.00 0.00 173.10 174.40 3kxy s GLU 66 N -3.36 1.26 0.00 2.90 0.41 -1.26 -3.76 118.70 114.89 3kxy s GLU 66 Ca 0.63 1.20 0.00 0.00 -0.41 0.00 0.00 54.97 56.39 3kxy s GLU 66 Cb -0.12 -1.78 0.00 0.00 -1.78 0.00 0.00 34.13 30.45 3kxy s GLU 66 CO 0.19 -2.35 0.00 0.41 -0.49 0.00 0.00 175.26 173.02 3kxy n GLY 67 N -0.47 0.77 0.12 -1.39 0.00 -1.26 -4.93 105.19 98.02 3kxy n GLY 67 Ca 0.09 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.97 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 0.00 1.49 -0.49 -0.61 2.04 -1.98 -3.24 117.51 114.72 3kxy h ILE 68 Ca 0.00 -2.89 0.14 0.00 1.00 0.00 0.00 64.86 63.11 3kxy h ILE 68 Cb 0.00 2.77 -0.02 0.00 -0.74 0.00 0.00 36.82 38.83 3kxy h ILE 68 CO 0.00 0.85 0.36 -0.26 0.00 0.00 0.00 178.15 179.09 3kxy h PHE 69 N 0.11 0.00 -0.26 1.37 0.04 -1.91 0.11 116.94 116.40 3kxy h PHE 69 Ca -0.11 0.00 -0.14 0.00 2.80 0.00 0.00 57.97 60.52 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 0.06 0.00 -0.39 -0.09 -0.60 0.00 0.00 178.31 177.29 3kxy h ARG 70 N 0.00 0.72 0.00 1.51 9.65 -1.99 -1.65 114.38 122.63 3kxy h ARG 70 Ca 0.23 -0.43 -0.01 0.00 -1.10 0.00 0.00 59.98 58.68 3kxy h ARG 70 Cb 0.95 0.04 -0.00 0.00 -1.39 0.00 0.00 29.97 29.56 3kxy h ARG 70 CO -0.00 1.05 -0.05 1.96 2.80 0.00 0.00 179.97 185.73 3kxy h GLN 71 N 0.46 0.00 0.13 0.20 4.20 -1.15 -1.37 115.11 117.58 3kxy h GLN 71 Ca 0.03 0.00 -0.28 0.00 0.06 0.00 0.00 58.65 58.46 3kxy h GLN 71 Cb 0.98 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.77 3kxy h GLN 71 CO 0.09 0.05 -1.23 -0.07 -0.67 0.00 0.00 178.83 177.00 3kxy h LEU 72 N 0.00 0.56 -0.44 1.46 3.38 -0.96 -3.05 115.31 116.26 3kxy h LEU 72 Ca -0.00 -0.56 -0.09 0.00 0.09 0.00 0.00 57.88 57.32 3kxy h LEU 72 Cb 0.66 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 3kxy h LEU 72 CO 0.01 1.42 -0.10 0.00 0.09 0.00 0.00 178.44 179.86 3kxy h ALA 73 N 0.51 0.60 -0.02 1.53 0.00 -0.95 -2.44 119.26 118.49 3kxy h ALA 73 Ca -0.15 -0.32 0.01 0.00 0.00 0.00 0.00 54.91 54.44 3kxy h ALA 73 Cb 1.93 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 19.57 3kxy h ALA 73 CO 0.21 0.48 0.02 0.77 0.00 0.00 0.00 179.25 180.73 3kxy h SER 74 N 0.66 0.00 -0.09 0.00 0.02 -1.33 -1.85 113.55 110.96 3kxy h SER 74 Ca 0.11 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 61.02 3kxy h SER 74 Cb 0.63 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.17 3kxy h SER 74 CO 0.04 0.00 -0.12 0.15 -1.14 0.00 0.00 176.83 175.76 3kxy h PHE 75 N 0.00 0.29 -0.18 3.45 3.57 -1.33 -3.16 116.94 119.58 3kxy h PHE 75 Ca 0.01 -0.09 0.05 0.00 3.53 0.00 0.00 57.97 61.47 3kxy h PHE 75 Cb 0.04 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 38.72 3kxy h PHE 75 CO 0.00 0.70 0.28 -0.91 -2.23 0.00 0.00 178.31 176.14 3kxy h ASN 76 N -0.20 0.00 0.01 0.41 2.35 -0.94 0.15 115.58 117.36 3kxy h ASN 76 Ca 0.01 0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 55.73 3kxy h ASN 76 Cb 0.66 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.02 3kxy h ASN 76 CO 0.03 0.00 -0.08 -0.09 -1.65 0.00 0.00 177.43 175.64 3kxy h ARG 77 N 0.00 0.18 -0.49 0.81 2.43 -1.48 -2.81 114.38 113.01 3kxy h ARG 77 Ca 0.09 -0.03 -0.36 0.00 -0.81 0.00 0.00 59.98 58.87 3kxy h ARG 77 Cb 0.64 -0.03 -0.27 0.00 -0.42 0.00 0.00 29.97 29.89 3kxy h ARG 77 CO -0.00 0.27 -0.66 0.72 -1.51 0.00 0.00 179.97 178.79 3kxy n HIS 78 N -4.35 1.79 0.28 2.20 8.25 0.48 -4.76 115.22 119.10 3kxy n HIS 78 Ca -0.01 -1.98 0.14 0.00 -0.26 0.00 0.00 57.72 55.61 3kxy n HIS 78 Cb 0.21 -0.33 0.81 0.00 1.12 0.00 0.00 29.99 31.80 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 1.75 0.00 0.00 4.41 0.09 -1.20 -2.33 115.95 118.67 3kxy h TRP 79 Ca 0.25 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.23 3kxy h TRP 79 Cb 1.35 0.00 0.00 0.00 0.08 0.00 0.00 29.16 30.59 3kxy h TRP 79 CO 0.84 0.06 0.00 1.12 0.09 0.00 0.00 178.44 180.55 3kxy h HIS 80 N 0.00 0.00 0.00 0.12 2.07 -1.86 0.30 115.15 115.79 3kxy h HIS 80 Ca -0.00 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.52 3kxy h HIS 80 Cb 0.18 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.16 3kxy h HIS 80 CO 0.00 0.00 0.00 0.00 -3.07 0.00 0.00 177.93 174.86 3kxy h ARG 81 N 0.00 0.00 0.00 5.12 3.08 -1.80 -3.33 114.38 117.45 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 0.23 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.28 3kxy h ARG 81 CO 0.00 0.00 0.00 1.19 -1.07 0.00 0.00 179.97 180.09 3kxy n PHE 82 N -2.31 0.00 -3.64 3.04 3.72 -0.74 -5.02 117.46 112.51 3kxy n PHE 82 Ca 0.05 0.00 -0.25 0.00 -0.05 0.00 0.00 57.45 57.20 3kxy n PHE 82 Cb 0.41 0.00 0.07 0.00 -0.94 0.00 0.00 39.48 39.02 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 -0.20 -6.14 -3.77 4.37 8.00 0.99 -5.00 116.55 114.80 3kxy n ASP 83 Ca 0.00 -0.57 -0.13 0.00 0.71 0.00 0.00 54.79 54.80 3kxy n ASP 83 Cb 0.05 -4.84 -0.12 0.00 -0.02 0.00 0.00 41.12 36.19 3kxy n ASP 83 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 3kxy s LEU 84 N -7.30 0.86 0.09 0.64 1.43 -1.13 -4.65 118.68 108.63 3kxy s LEU 84 Ca 0.60 0.51 0.03 0.00 -1.03 0.00 0.00 54.13 54.24 3kxy s LEU 84 Cb -0.27 0.82 -0.04 0.00 0.03 0.00 0.00 46.19 46.74 3kxy s LEU 84 CO 0.74 -0.11 -0.09 -1.38 0.23 0.00 0.00 176.35 175.74 3kxy s HIS 85 N 0.47 1.01 0.29 0.29 -3.43 -1.18 -4.57 115.29 108.16 3kxy s HIS 85 Ca -0.03 -0.68 -0.12 0.00 -0.80 0.00 0.00 55.06 53.43 3kxy s HIS 85 Cb -0.04 -0.56 -0.08 0.00 -1.43 0.00 0.00 32.58 30.47 3kxy s HIS 85 CO -0.02 -0.03 0.66 -0.06 -2.00 0.00 0.00 174.74 173.29 3kxy s PHE 86 N -2.54 3.41 0.27 0.38 0.08 -1.26 -1.42 117.98 116.90 3kxy s PHE 86 Ca 0.05 1.03 -0.08 0.00 0.12 0.00 0.00 56.93 58.06 3kxy s PHE 86 Cb -0.02 -2.39 -0.01 0.00 -0.57 0.00 0.00 43.02 40.03 3kxy s PHE 86 CO -0.01 0.15 0.42 0.20 -0.10 0.00 0.00 175.22 175.88 3kxy s GLY 87 N -2.45 0.95 0.00 4.36 0.00 0.82 -4.95 107.32 106.05 3kxy s GLY 87 Ca 0.51 -1.19 0.01 0.00 0.00 0.00 0.00 44.72 44.04 3kxy s GLY 87 CO 0.21 -0.86 -0.02 -0.12 0.00 0.00 0.00 173.10 172.31 3kxy s PHE 88 N -3.74 0.21 -0.42 1.90 5.36 -1.26 -0.81 117.98 119.21 3kxy s PHE 88 Ca 0.27 -0.10 -0.01 0.00 -0.96 0.00 0.00 56.93 56.14 3kxy s PHE 88 Cb 0.01 -0.13 0.11 0.00 -0.34 0.00 0.00 43.02 42.67 3kxy s PHE 88 CO 0.13 -0.02 0.19 0.34 -1.46 0.00 0.00 175.22 174.40 3kxy s ASP 89 N -0.24 5.07 0.41 6.13 -1.08 -1.02 -4.98 116.67 120.97 3kxy s ASP 89 Ca -0.01 -2.21 0.14 0.00 -0.52 0.00 0.00 52.55 49.95 3kxy s ASP 89 Cb -0.02 -1.77 1.01 0.00 -1.46 0.00 0.00 42.92 40.68 3kxy s ASP 89 CO -0.00 -0.46 1.91 -0.08 0.52 0.00 0.00 175.17 177.05 3kxy h GLU 90 N 7.73 0.46 -0.16 4.34 4.81 -1.97 0.31 114.58 130.09 3kxy h GLU 90 Ca -0.09 -0.03 -0.12 0.00 -0.13 0.00 0.00 59.36 58.99 3kxy h GLU 90 Cb 1.02 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 30.29 3kxy h GLU 90 CO 0.65 0.30 -0.41 -0.07 -0.73 0.00 0.00 179.01 178.76 3kxy h LEU 91 N 0.47 0.39 0.00 1.64 4.07 -1.98 -3.26 115.31 116.64 3kxy h LEU 91 Ca 0.39 -0.17 -0.29 0.00 0.08 0.00 0.00 57.88 57.89 3kxy h LEU 91 Cb 0.83 -0.11 -0.05 0.00 1.08 0.00 0.00 40.66 42.41 3kxy h LEU 91 CO -0.14 0.76 -2.20 0.41 -1.08 0.00 0.00 178.44 176.19 3kxy n THR 92 N -4.02 1.18 -1.51 0.22 -1.04 -0.62 -4.99 114.28 103.50 3kxy n THR 92 Ca -0.02 -0.79 -0.03 0.00 -2.04 0.00 0.00 64.05 61.18 3kxy n THR 92 Cb 0.50 -0.46 -0.01 0.00 -1.82 0.00 0.00 70.33 68.54 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 1.63 0.45 3.59 3.41 0.00 0.98 -4.95 105.19 110.31 3kxy n GLY 93 Ca -0.25 -0.87 -0.34 0.00 0.00 0.00 0.00 46.02 44.55 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 -3.07 3.34 0.14 1.61 -0.14 -1.23 -0.93 119.74 119.48 3kxy s LYS 94 Ca 0.00 -0.46 -0.28 0.00 -1.36 0.00 0.00 55.97 53.87 3kxy s LYS 94 Cb 0.00 -2.87 -0.07 0.00 -1.68 0.00 0.00 37.83 33.21 3kxy s LYS 94 CO 0.00 0.47 0.89 0.08 -0.76 0.00 0.00 175.35 176.03 3kxy s VAL 95 N -0.24 4.40 0.00 3.17 1.01 0.04 -2.42 120.40 126.36 3kxy s VAL 95 Ca 0.05 1.94 0.05 0.00 0.00 0.00 0.00 61.98 64.01 3kxy s VAL 95 Cb -0.13 -4.26 -0.01 0.00 0.00 0.00 0.00 36.38 31.98 3kxy s VAL 95 CO 0.02 0.41 -0.15 -1.10 0.00 0.00 0.00 175.10 174.28 3kxy s GLN 96 N -0.53 1.14 -0.10 2.72 -0.21 0.01 0.72 119.66 123.41 3kxy s GLN 96 Ca 0.42 -0.60 -0.06 0.00 0.02 0.00 0.00 55.36 55.14 3kxy s GLN 96 Cb -0.24 -1.12 -0.04 0.00 1.00 0.00 0.00 33.01 32.62 3kxy s GLN 96 CO 0.29 0.30 0.14 -0.51 -2.12 0.00 0.00 175.29 173.39 3kxy s LEU 97 N -0.56 4.37 -0.06 2.90 1.43 -0.64 -0.13 118.68 125.99 3kxy s LEU 97 Ca 0.05 0.44 0.06 0.00 -1.03 0.00 0.00 54.13 53.65 3kxy s LEU 97 Cb -0.06 -2.15 -0.01 0.00 0.03 0.00 0.00 46.19 44.00 3kxy s LEU 97 CO -0.00 0.39 -0.24 -0.31 0.23 0.00 0.00 176.35 176.42 3kxy s TYR 98 N -1.07 2.46 0.02 0.29 2.02 -0.51 -1.92 117.35 118.64 3kxy s TYR 98 Ca 0.17 -0.67 0.02 0.00 -0.37 0.00 0.00 57.07 56.22 3kxy s TYR 98 Cb -0.12 -1.60 -0.01 0.00 -0.40 0.00 0.00 41.96 39.82 3kxy s TYR 98 CO 0.06 -0.18 -0.07 0.00 -1.57 0.00 0.00 175.55 173.79 3kxy s ALA 99 N -0.22 0.55 0.11 3.71 0.00 -0.85 -3.13 121.76 121.93 3kxy s ALA 99 Ca -0.02 -0.53 0.06 0.00 0.00 0.00 0.00 51.96 51.47 3kxy s ALA 99 Cb -0.13 -0.04 -0.04 0.00 0.00 0.00 0.00 23.12 22.91 3kxy s ALA 99 CO 0.03 0.05 -0.14 1.14 0.00 0.00 0.00 175.76 176.84 3kxy s GLN 100 N -0.90 0.98 -0.11 0.00 -2.07 -1.26 -0.28 119.66 116.02 3kxy s GLN 100 Ca -0.04 -1.18 -0.01 0.00 -1.82 0.00 0.00 55.36 52.31 3kxy s GLN 100 Cb -0.06 -0.89 0.03 0.00 -1.09 0.00 0.00 33.01 31.00 3kxy s GLN 100 CO 0.00 0.18 -0.04 0.42 -1.32 0.00 0.00 175.29 174.53 3kxy s ILE 101 N -1.96 0.78 0.36 3.63 1.01 -0.13 -4.97 121.20 119.92 3kxy s ILE 101 Ca 0.07 -0.20 -0.28 0.00 0.00 0.00 0.00 60.65 60.24 3kxy s ILE 101 Cb -0.06 -0.89 -0.10 0.00 0.01 0.00 0.00 42.46 41.42 3kxy s ILE 101 CO 0.03 0.27 1.32 -0.76 0.00 0.00 0.00 174.94 175.79 3kxy s LEU 102 N 1.80 4.33 0.52 2.97 1.43 -1.26 -0.78 118.68 127.69 3kxy s LEU 102 Ca 0.04 2.70 0.31 0.00 -1.03 0.00 0.00 54.13 56.15 3kxy s LEU 102 Cb -0.13 -3.75 1.67 0.00 0.03 0.00 0.00 46.19 44.00 3kxy s LEU 102 CO -0.07 -0.68 1.93 0.00 0.23 0.00 0.00 176.35 177.75 3kxy h ALA 103 N 3.07 1.10 0.00 4.21 0.00 -1.79 -0.58 119.26 125.28 3kxy h ALA 103 Ca -0.49 0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.26 3kxy h ALA 103 Cb 1.23 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 19.00 3kxy h ALA 103 CO 0.64 -0.10 -0.73 0.00 0.00 0.00 0.00 179.25 179.06 3kxy h ALA 104 N 1.74 0.67 -0.22 0.00 0.00 -1.89 -3.25 119.26 116.30 3kxy h ALA 104 Ca 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 54.91 54.24 3kxy h ALA 104 Cb 0.24 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.91 3kxy h ALA 104 CO 0.00 0.91 0.00 1.04 0.00 0.00 0.00 179.25 181.20 3kxy n GLN 105 N -3.49 2.35 -2.16 0.00 3.00 -0.30 -4.96 117.38 111.82 3kxy n GLN 105 Ca -0.00 -1.75 -0.37 0.00 -0.01 0.00 0.00 57.00 54.87 3kxy n GLN 105 Cb 0.76 -1.20 -0.03 0.00 0.00 0.00 0.00 30.24 29.76 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 -0.95 3.26 0.36 1.08 2.96 -0.72 -4.77 118.68 119.90 3kxy s LEU 106 Ca 0.17 -0.07 0.04 0.00 -0.22 0.00 0.00 54.13 54.05 3kxy s LEU 106 Cb 0.09 -2.54 -0.05 0.00 0.50 0.00 0.00 46.19 44.18 3kxy s LEU 106 CO 0.12 -2.30 0.06 0.42 -1.32 0.00 0.00 176.35 173.34 3kxy s THR 107 N 8.43 1.15 0.07 3.68 -4.23 -1.26 -5.02 115.64 118.46 3kxy s THR 107 Ca 0.61 -2.00 -0.24 0.00 -1.18 0.00 0.00 61.69 58.87 3kxy s THR 107 Cb -0.10 -2.69 -0.16 0.00 1.34 0.00 0.00 72.50 70.88 3kxy s THR 107 CO 0.15 0.00 1.66 0.25 -0.54 0.00 0.00 174.62 176.14 3kxy h LEU 108 N 1.98 -0.08 -0.69 4.79 5.85 -1.94 -0.24 115.31 124.99 3kxy h LEU 108 Ca -0.40 -0.06 0.08 0.00 0.84 0.00 0.00 57.88 58.33 3kxy h LEU 108 Cb 1.25 0.02 -0.06 0.00 0.37 0.00 0.00 40.66 42.24 3kxy h LEU 108 CO 0.69 0.01 0.36 -0.08 -0.34 0.00 0.00 178.44 179.08 3kxy h GLU 109 N -0.16 0.63 -0.29 1.25 4.81 -1.97 -1.04 114.58 117.82 3kxy h GLU 109 Ca -0.01 -0.04 -0.15 0.00 -0.13 0.00 0.00 59.36 59.03 3kxy h GLU 109 Cb 0.13 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.36 3kxy h GLU 109 CO 0.02 0.42 -0.43 0.00 -0.73 0.00 0.00 179.01 178.29 3kxy h PHE 111 N 0.57 0.46 -0.52 0.00 3.57 -0.38 -0.72 116.94 119.92 3kxy h PHE 111 Ca 0.04 -0.05 -0.10 0.00 3.53 0.00 0.00 57.97 61.39 3kxy h PHE 111 Cb 0.97 -0.13 -0.02 0.00 2.79 0.00 0.00 35.95 39.56 3kxy h PHE 111 CO 0.05 0.50 -0.07 0.93 -2.23 0.00 0.00 178.31 177.49 3kxy h GLU 112 N 0.28 0.94 -0.38 1.11 5.08 -1.22 -1.51 114.58 118.88 3kxy h GLU 112 Ca 0.09 -0.31 -0.07 0.00 -1.00 0.00 0.00 59.36 58.07 3kxy h GLU 112 Cb 0.27 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 3kxy h GLU 112 CO -0.00 0.97 -0.02 0.00 -1.00 0.00 0.00 179.01 178.95 3kxy h ALA 113 N 1.07 0.52 -0.33 3.43 0.00 -1.27 -0.37 119.26 122.30 3kxy h ALA 113 Ca 0.14 -0.27 -0.10 0.00 0.00 0.00 0.00 54.91 54.69 3kxy h ALA 113 Cb 0.59 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 3kxy h ALA 113 CO 0.04 0.32 -0.20 1.15 0.00 0.00 0.00 179.25 180.55 3kxy h THR 114 N 0.51 1.26 -0.15 0.00 2.02 -1.05 -1.80 112.91 113.71 3kxy h THR 114 Ca 0.11 -1.23 -0.09 0.00 0.77 0.00 0.00 66.41 65.97 3kxy h THR 114 Cb 0.51 1.23 0.00 0.00 -1.74 0.00 0.00 68.15 68.15 3kxy h THR 114 CO 0.02 0.40 -0.26 0.25 0.37 0.00 0.00 175.52 176.30 3kxy h LEU 115 N 0.54 0.49 -1.11 2.58 5.85 -1.14 -1.42 115.31 121.10 3kxy h LEU 115 Ca 0.08 -0.54 -0.02 0.00 0.84 0.00 0.00 57.88 58.24 3kxy h LEU 115 Cb 0.64 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.50 3kxy h LEU 115 CO 0.05 0.94 0.32 0.00 -0.34 0.00 0.00 178.44 179.40 3kxy h ALA 116 N 0.56 1.30 -0.13 1.25 0.00 -0.98 -0.43 119.26 120.84 3kxy h ALA 116 Ca 0.01 -0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.75 3kxy h ALA 116 Cb 0.85 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 18.36 3kxy h ALA 116 CO 0.06 0.54 -0.05 -0.97 0.00 0.00 0.00 179.25 178.82 3kxy h ASN 117 N 0.95 0.28 -0.75 0.00 -1.24 -1.32 -0.88 115.58 112.62 3kxy h ASN 117 Ca 0.23 -0.40 0.08 0.00 0.71 0.00 0.00 56.30 56.92 3kxy h ASN 117 Cb 0.10 -0.08 -0.06 0.00 0.73 0.00 0.00 38.32 39.01 3kxy h ASN 117 CO -0.03 0.62 0.42 0.25 -1.29 0.00 0.00 177.43 177.39 3kxy h LEU 118 N -0.06 0.60 -0.46 0.34 5.85 -0.87 -1.41 115.31 119.31 3kxy h LEU 118 Ca 0.03 0.04 -0.08 0.00 0.84 0.00 0.00 57.88 58.71 3kxy h LEU 118 Cb 0.51 -0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.45 3kxy h LEU 118 CO 0.02 0.36 -0.03 -0.07 -0.34 0.00 0.00 178.44 178.39 3kxy h LEU 119 N 0.73 0.82 -0.60 2.25 3.38 -1.05 -0.48 115.31 120.37 3kxy h LEU 119 Ca 0.35 -0.32 0.10 0.00 0.09 0.00 0.00 57.88 58.10 3kxy h LEU 119 Cb 0.28 -0.22 -0.08 0.00 0.09 0.00 0.00 40.66 40.73 3kxy h LEU 119 CO -0.22 0.95 0.18 0.44 0.09 0.00 0.00 178.44 179.88 3kxy h ASP 120 N 0.68 0.13 0.01 -0.43 3.45 -0.19 0.16 116.42 120.23 3kxy h ASP 120 Ca 0.13 0.09 -0.26 0.00 0.43 0.00 0.00 57.03 57.42 3kxy h ASP 120 Cb 0.54 0.10 0.02 0.00 -0.56 0.00 0.00 39.33 39.43 3kxy h ASP 120 CO 0.03 0.08 -1.01 0.45 -1.57 0.00 0.00 179.24 177.22 3kxy h HIS 121 N 0.34 1.00 -0.70 4.55 3.86 -1.22 -2.87 115.15 120.11 3kxy h HIS 121 Ca 0.31 -0.55 0.02 0.00 -1.16 0.00 0.00 60.37 58.99 3kxy h HIS 121 Cb 0.41 -0.11 -0.04 0.00 1.06 0.00 0.00 27.41 28.73 3kxy h HIS 121 CO -0.20 1.39 0.45 0.00 0.86 0.00 0.00 177.93 180.43 3kxy h ALA 122 N 0.38 0.91 0.00 2.45 0.00 -0.72 -0.05 119.26 122.23 3kxy h ALA 122 Ca -0.13 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.66 3kxy h ALA 122 Cb 1.68 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 19.21 3kxy h ALA 122 CO 0.20 0.24 -0.44 0.93 0.00 0.00 0.00 179.25 180.18 3kxy h GLU 123 N 0.88 0.00 -0.06 0.00 5.08 -1.04 -1.31 114.58 118.12 3kxy h GLU 123 Ca 0.27 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.59 3kxy h GLU 123 Cb -0.02 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.23 3kxy h GLU 123 CO -0.09 0.44 -0.12 0.35 -1.00 0.00 0.00 179.01 178.60 3kxy h PHE 124 N 0.00 0.24 0.00 4.33 3.57 -1.04 -2.58 116.94 121.45 3kxy h PHE 124 Ca -0.00 -0.08 0.00 0.00 3.53 0.00 0.00 57.97 61.41 3kxy h PHE 124 Cb 0.79 -0.04 0.00 0.00 2.79 0.00 0.00 35.95 39.48 3kxy h PHE 124 CO 0.00 0.70 0.00 -1.49 -2.23 0.00 0.00 178.31 175.29 3kxy h TRP 125 N -0.30 0.00 0.00 0.41 4.06 -1.02 -1.56 115.95 117.54 3kxy h TRP 125 Ca 0.00 0.00 -0.14 0.00 2.06 0.00 0.00 58.89 60.81 3kxy h TRP 125 Cb 0.69 0.00 -0.02 0.00 -1.00 0.00 0.00 29.16 28.83 3kxy h TRP 125 CO 0.11 0.00 -0.67 0.37 -3.56 0.00 0.00 178.44 174.69 3kxy h GLN 126 N 0.00 0.00 0.00 0.49 4.15 -1.17 -2.35 115.11 116.23 3kxy h GLN 126 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 3kxy h GLN 126 Cb 0.61 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.30 3kxy h GLN 126 CO 0.00 0.67 -1.37 -2.13 -1.93 0.00 0.00 178.83 174.06 3kxy n ARG 127 N -3.41 0.51 -0.11 1.69 0.63 -0.98 -4.49 116.66 110.50 3kxy n ARG 127 Ca 0.00 -0.04 -0.25 0.00 -0.92 0.00 0.00 57.85 56.65 3kxy n ARG 127 Cb 0.75 -1.63 -0.11 0.00 0.45 0.00 0.00 32.46 31.91 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 -2.27 2.19 -0.19 6.15 7.94 -0.62 -4.65 117.00 125.56 3kxy n LEU 128 Ca -0.01 0.27 -0.06 0.00 -1.11 0.00 0.00 56.01 55.10 3kxy n LEU 128 Cb 0.51 -0.91 0.04 0.00 0.53 0.00 0.00 43.42 43.59 3kxy n LEU 128 CO 0.42 0.59 1.08 -0.07 -1.11 0.00 0.00 177.39 178.31 3kxy h LEU 129 N -0.70 0.56 -9.46 -1.96 3.38 -1.65 -3.44 115.31 102.04 3kxy h LEU 129 Ca -0.55 -0.00 -0.62 0.00 0.09 0.00 0.00 57.88 56.80 3kxy h LEU 129 Cb 1.63 -0.12 0.09 0.00 0.09 0.00 0.00 40.66 42.35 3kxy h LEU 129 CO -0.25 0.40 0.33 -2.65 0.09 0.00 0.00 178.44 176.36 3kxy n PRO 130 N -4.75 1.48 0.00 1.13 -0.02 -1.26 -4.74 135.00 126.84 3kxy n PRO 130 Ca 0.04 0.53 0.05 0.00 -2.02 0.00 0.00 63.50 62.10 3kxy n PRO 130 Cb 0.06 -2.03 -0.00 0.00 -0.02 0.00 0.00 33.50 31.51 3kxy n PRO 130 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kxy h ALA 132 N 1.88 1.21 0.00 0.00 0.00 -1.91 -3.50 119.26 116.95 3kxy h ALA 132 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 3kxy h ALA 132 Cb 0.37 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.15 3kxy h ALA 132 CO 0.00 0.05 0.00 0.45 0.00 0.00 0.00 179.25 179.75