#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxy h LEU 3 N 0.00 0.36 -1.86 -2.12 5.85 -2.00 -3.11 115.31 112.44 3kxy h LEU 3 Ca 0.00 -0.37 -0.02 0.00 0.84 0.00 0.00 57.88 58.33 3kxy h LEU 3 Cb 0.00 -0.12 -0.00 0.00 0.37 0.00 0.00 40.66 40.91 3kxy h LEU 3 CO 0.00 1.27 -0.09 0.74 -0.34 0.00 0.00 178.44 180.02 3kxy h THR 4 N 0.08 0.37 0.12 1.05 2.02 -2.00 -2.83 112.91 111.72 3kxy h THR 4 Ca -0.11 -0.54 -0.33 0.00 0.77 0.00 0.00 66.41 66.20 3kxy h THR 4 Cb 1.88 1.39 -0.01 0.00 -1.74 0.00 0.00 68.15 69.67 3kxy h THR 4 CO 0.19 0.09 -1.75 0.77 0.37 0.00 0.00 175.52 175.19 3kxy h SER 5 N 0.00 0.41 0.36 4.18 4.64 -2.00 -3.05 113.55 118.09 3kxy h SER 5 Ca -0.00 -0.70 -0.02 0.00 -0.47 0.00 0.00 61.79 60.60 3kxy h SER 5 Cb 0.38 -0.13 -0.00 0.00 -0.31 0.00 0.00 62.40 62.34 3kxy h SER 5 CO 0.01 1.60 -0.11 0.11 -0.87 0.00 0.00 176.83 177.58 3kxy h LYS 6 N 0.07 0.00 0.07 4.77 1.79 -1.43 -2.02 116.57 119.82 3kxy h LYS 6 Ca -0.33 0.00 -0.32 0.00 -2.18 0.00 0.00 60.65 57.82 3kxy h LYS 6 Cb 2.04 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 32.66 3kxy h LYS 6 CO 0.13 0.11 -1.77 -0.24 -1.08 0.00 0.00 179.45 176.60 3kxy h VAL 7 N 0.00 0.84 -0.48 0.50 3.04 -1.63 -3.01 116.25 115.51 3kxy h VAL 7 Ca -0.00 -2.60 -0.01 0.00 -1.01 0.00 0.00 66.70 63.09 3kxy h VAL 7 Cb 0.32 2.52 -0.02 0.00 -2.01 0.00 0.00 31.29 32.10 3kxy h VAL 7 CO 0.01 0.71 0.28 0.78 -1.01 0.00 0.00 177.57 178.34 3kxy h ASN 8 N 0.04 0.58 -0.56 3.17 2.35 -1.35 0.41 115.58 120.22 3kxy h ASN 8 Ca -0.32 -0.07 -0.05 0.00 -0.55 0.00 0.00 56.30 55.31 3kxy h ASN 8 Cb 2.02 -0.15 -0.02 0.00 0.05 0.00 0.00 38.32 40.22 3kxy h ASN 8 CO 0.10 0.48 0.15 0.08 -1.65 0.00 0.00 177.43 176.60 3kxy h ARG 9 N 0.63 0.89 -0.37 0.81 0.11 -1.53 0.67 114.38 115.59 3kxy h ARG 9 Ca 0.17 -0.20 0.04 0.00 0.10 0.00 0.00 59.98 60.08 3kxy h ARG 9 Cb 0.02 -0.12 -0.04 0.00 1.11 0.00 0.00 29.97 30.94 3kxy h ARG 9 CO -0.03 0.82 0.15 1.25 0.10 0.00 0.00 179.97 182.26 3kxy h LEU 10 N 0.80 0.19 -0.46 0.08 7.12 -1.27 -0.83 115.31 120.93 3kxy h LEU 10 Ca 0.18 0.03 -0.09 0.00 0.13 0.00 0.00 57.88 58.13 3kxy h LEU 10 Cb 0.32 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 40.44 3kxy h LEU 10 CO -0.00 0.14 -0.07 -0.07 -0.13 0.00 0.00 178.44 178.31 3kxy h LEU 11 N 0.32 0.87 -0.22 2.25 3.38 -0.03 -2.14 115.31 119.73 3kxy h LEU 11 Ca 0.16 -0.34 0.02 0.00 0.09 0.00 0.00 57.88 57.81 3kxy h LEU 11 Cb 0.12 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.61 3kxy h LEU 11 CO -0.15 1.01 0.10 0.00 0.09 0.00 0.00 178.44 179.49 3kxy h ALA 12 N 0.89 0.26 -0.76 1.53 0.00 -0.48 0.11 119.26 120.80 3kxy h ALA 12 Ca 0.12 0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 3kxy h ALA 12 Cb 0.61 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 3kxy h ALA 12 CO 0.04 -0.31 0.25 0.93 0.00 0.00 0.00 179.25 180.16 3kxy h GLU 13 N 0.22 1.17 -0.76 0.00 5.08 -1.15 -2.24 114.58 116.90 3kxy h GLU 13 Ca 0.09 -0.24 -0.02 0.00 -1.00 0.00 0.00 59.36 58.19 3kxy h GLU 13 Cb 0.03 -0.17 -0.04 0.00 0.50 0.00 0.00 28.75 29.07 3kxy h GLU 13 CO -0.07 0.98 0.41 0.35 -1.00 0.00 0.00 179.01 179.68 3kxy h PHE 14 N 1.13 1.04 -0.63 4.33 3.57 -0.98 -1.97 116.94 123.42 3kxy h PHE 14 Ca 0.25 -0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.68 3kxy h PHE 14 Cb 0.29 -0.33 -0.03 0.00 2.79 0.00 0.00 35.95 38.67 3kxy h PHE 14 CO 0.02 0.72 0.21 0.00 -2.23 0.00 0.00 178.31 177.03 3kxy h ALA 15 N 1.39 0.83 -0.57 2.41 0.00 -0.51 -1.24 119.26 121.57 3kxy h ALA 15 Ca 0.27 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.88 3kxy h ALA 15 Cb 0.03 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 3kxy h ALA 15 CO -0.04 0.50 -0.01 0.78 0.00 0.00 0.00 179.25 180.48 3kxy h GLY 16 N 0.91 1.07 0.75 0.00 0.00 -1.05 0.51 103.07 105.25 3kxy h GLY 16 Ca 0.21 -0.77 -0.03 0.00 0.00 0.00 0.00 47.33 46.74 3kxy h GLY 16 CO -0.01 0.71 -0.04 3.21 0.00 0.00 0.00 176.54 180.41 3kxy h ARG 17 N 0.91 0.27 -0.58 4.80 3.08 -1.18 -3.24 114.38 118.43 3kxy h ARG 17 Ca 0.16 -0.11 -0.11 0.00 0.07 0.00 0.00 59.98 60.00 3kxy h ARG 17 Cb 0.54 -0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.55 3kxy h ARG 17 CO 0.03 0.57 -0.06 0.82 -1.07 0.00 0.00 179.97 180.26 3kxy h ILE 18 N -0.05 1.27 0.00 2.04 1.08 -1.18 -3.47 117.51 117.20 3kxy h ILE 18 Ca 0.03 -1.22 0.00 0.00 -0.39 0.00 0.00 64.86 63.29 3kxy h ILE 18 Cb 0.47 0.88 0.00 0.00 -3.07 0.00 0.00 36.82 35.10 3kxy h ILE 18 CO 0.01 0.44 0.00 0.61 -0.69 0.00 0.00 178.15 178.52 3kxy n GLY 19 N -0.34 1.33 3.74 5.37 0.00 -0.02 -5.10 105.19 110.18 3kxy n GLY 19 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 3kxy n GLY 19 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3kxy n LEU 20 N 0.00 4.30 -0.11 0.99 4.77 -0.14 -4.90 117.00 121.91 3kxy n LEU 20 Ca 0.00 1.22 -0.07 0.00 -0.03 0.00 0.00 56.01 57.13 3kxy n LEU 20 Cb 0.00 -1.57 0.01 0.00 -2.33 0.00 0.00 43.42 39.53 3kxy n LEU 20 CO 0.00 -0.09 0.98 1.55 -1.33 0.00 0.00 177.39 178.51 3kxy h PRO 21 N 2.84 0.37 -1.98 3.23 0.13 -1.99 -3.37 132.00 131.25 3kxy h PRO 21 Ca -0.49 -0.02 -0.04 0.00 -0.87 0.00 0.00 66.00 64.58 3kxy h PRO 21 Cb 1.26 -0.08 -0.20 0.00 0.13 0.00 0.00 31.00 32.10 3kxy h PRO 21 CO 0.64 0.25 0.18 -1.12 -0.23 0.00 0.00 178.00 177.72 3kxy s SER 22 N -5.44 -0.69 -0.04 1.44 0.01 -1.26 -4.89 113.70 102.82 3kxy s SER 22 Ca -0.13 1.05 -0.01 0.00 1.31 0.00 0.00 55.95 58.17 3kxy s SER 22 Cb 0.11 0.97 0.03 0.00 0.21 0.00 0.00 66.02 67.34 3kxy s SER 22 CO 0.71 -0.43 0.02 -0.22 0.41 0.00 0.00 173.24 173.74 3kxy s LEU 23 N -0.43 0.70 0.08 2.44 2.96 -1.26 -5.05 118.68 118.11 3kxy s LEU 23 Ca -0.05 -0.01 -0.12 0.00 -0.22 0.00 0.00 54.13 53.73 3kxy s LEU 23 Cb -0.02 -0.26 0.01 0.00 0.50 0.00 0.00 46.19 46.42 3kxy s LEU 23 CO 0.05 -0.17 0.28 -0.55 -1.32 0.00 0.00 176.35 174.64 3kxy s SER 24 N 1.63 -0.05 0.39 3.68 0.15 -1.26 -3.75 113.70 114.49 3kxy s SER 24 Ca -0.01 -0.40 -0.24 0.00 0.70 0.00 0.00 55.95 56.00 3kxy s SER 24 Cb -0.13 0.37 -0.10 0.00 -1.71 0.00 0.00 66.02 64.46 3kxy s SER 24 CO -0.03 -0.70 1.00 -0.76 1.20 0.00 0.00 173.24 173.95 3kxy s LEU 25 N -2.51 4.14 0.00 3.45 1.43 -1.26 -4.71 118.68 119.22 3kxy s LEU 25 Ca 0.00 1.91 -0.17 0.00 -1.03 0.00 0.00 54.13 54.84 3kxy s LEU 25 Cb 0.02 -4.23 0.24 0.00 0.03 0.00 0.00 46.19 42.25 3kxy s LEU 25 CO -0.08 -0.37 1.27 -0.90 0.23 0.00 0.00 176.35 176.50 3kxy n ASP 26 N -0.05 -0.38 0.08 2.29 5.75 -0.65 -4.81 116.55 118.77 3kxy n ASP 26 Ca 0.05 -1.41 0.09 0.00 -0.01 0.00 0.00 54.79 53.51 3kxy n ASP 26 Cb 0.51 -1.01 0.55 0.00 -1.03 0.00 0.00 41.12 40.14 3kxy n ASP 26 CO 0.00 0.00 0.00 1.05 -0.11 0.00 0.00 177.20 178.14 3kxy h GLU 27 N 0.00 0.24 -0.01 0.11 9.09 -1.97 -0.13 114.58 121.92 3kxy h GLU 27 Ca -0.42 -0.01 0.00 0.00 0.05 0.00 0.00 59.36 58.97 3kxy h GLU 27 Cb 1.19 -0.05 0.00 0.00 -1.65 0.00 0.00 28.75 28.24 3kxy h GLU 27 CO 0.29 0.16 -0.11 0.39 0.05 0.00 0.00 179.01 179.79 3kxy n GLU 28 N -4.49 1.00 -1.64 1.06 1.02 -1.26 -4.93 120.64 111.39 3kxy n GLU 28 Ca 0.03 -0.46 0.00 0.00 -0.02 0.00 0.00 57.16 56.71 3kxy n GLU 28 Cb 0.20 -1.49 0.00 0.00 -0.02 0.00 0.00 31.44 30.13 3kxy n GLU 28 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3kxy n GLY 29 N 1.24 0.76 3.35 0.62 0.00 -0.06 -4.88 105.19 106.23 3kxy n GLY 29 Ca 0.16 -0.43 -0.14 0.00 0.00 0.00 0.00 46.02 45.61 3kxy n GLY 29 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 3kxy s MET 30 N -3.17 0.72 0.16 1.61 0.23 -1.26 -1.34 119.30 116.26 3kxy s MET 30 Ca 0.00 0.20 0.06 0.00 -1.03 0.00 0.00 55.69 54.93 3kxy s MET 30 Cb 0.00 0.33 -0.04 0.00 -1.53 0.00 0.00 34.83 33.59 3kxy s MET 30 CO 0.00 -0.18 -0.13 0.00 -2.03 0.00 0.00 175.02 172.68 3kxy s ALA 31 N -0.76 1.71 -0.05 3.16 0.00 -0.63 -1.64 121.76 123.56 3kxy s ALA 31 Ca -0.08 -1.50 0.03 0.00 0.00 0.00 0.00 51.96 50.41 3kxy s ALA 31 Cb -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 23.12 23.04 3kxy s ALA 31 CO 0.04 0.04 -0.15 0.45 0.00 0.00 0.00 175.76 176.15 3kxy s SER 32 N -3.00 1.96 0.20 0.00 0.15 -1.26 -0.04 113.70 111.70 3kxy s SER 32 Ca 0.17 -0.32 0.08 0.00 0.70 0.00 0.00 55.95 56.57 3kxy s SER 32 Cb -0.01 -0.67 -0.05 0.00 -1.71 0.00 0.00 66.02 63.59 3kxy s SER 32 CO 0.04 0.11 -0.15 -0.76 1.20 0.00 0.00 173.24 173.68 3kxy s LEU 33 N 0.26 2.54 -0.13 3.45 1.43 0.40 -5.01 118.68 121.61 3kxy s LEU 33 Ca -0.08 -1.00 -0.02 0.00 -1.03 0.00 0.00 54.13 52.01 3kxy s LEU 33 Cb -0.13 -0.67 0.04 0.00 0.03 0.00 0.00 46.19 45.47 3kxy s LEU 33 CO 0.03 -0.17 0.00 -0.22 0.23 0.00 0.00 176.35 176.22 3kxy s LEU 34 N -3.23 0.99 -0.21 1.79 1.98 -1.26 -1.53 118.68 117.22 3kxy s LEU 34 Ca 0.21 -0.45 -0.08 0.00 -2.89 0.00 0.00 54.13 50.92 3kxy s LEU 34 Cb -0.01 -0.59 -0.04 0.00 0.66 0.00 0.00 46.19 46.20 3kxy s LEU 34 CO 0.06 -0.23 0.09 -0.36 -1.89 0.00 0.00 176.35 174.02 3kxy s PHE 35 N 1.86 3.24 -1.89 5.38 0.08 -0.55 -4.46 117.98 121.65 3kxy s PHE 35 Ca 0.02 0.04 0.00 0.00 0.12 0.00 0.00 56.93 57.12 3kxy s PHE 35 Cb -0.14 -2.15 0.00 0.00 -0.57 0.00 0.00 43.02 40.16 3kxy s PHE 35 CO -0.07 0.06 0.00 -0.25 -0.10 0.00 0.00 175.22 174.87 3kxy n ASP 36 N 3.90 -5.26 -3.48 1.36 10.43 -1.26 -1.92 116.55 120.31 3kxy n ASP 36 Ca -0.16 0.30 -0.25 0.00 2.57 0.00 0.00 54.79 57.24 3kxy n ASP 36 Cb 0.52 -4.56 0.00 0.00 1.84 0.00 0.00 41.12 38.92 3kxy n ASP 36 CO 0.00 0.00 0.00 -0.62 -1.07 0.00 0.00 177.20 175.51 3kxy n GLU 37 N -2.55 -3.72 0.08 -1.24 -0.58 -1.26 -4.71 120.64 106.65 3kxy n GLU 37 Ca -0.21 0.51 0.00 0.00 -0.42 0.00 0.00 57.16 57.04 3kxy n GLU 37 Cb 0.65 -5.25 0.00 0.00 -0.57 0.00 0.00 31.44 26.27 3kxy n GLU 37 CO 0.00 0.00 0.00 0.94 -0.48 0.00 0.00 177.13 177.59 3kxy n GLN 38 N -3.92 0.00 -3.40 3.49 7.27 -0.81 -5.07 117.38 114.94 3kxy n GLN 38 Ca -0.01 0.00 -0.40 0.00 0.07 0.00 0.00 57.00 56.66 3kxy n GLN 38 Cb 0.54 0.00 -0.09 0.00 2.41 0.00 0.00 30.24 33.10 3kxy n GLN 38 CO 0.00 0.00 0.00 0.08 0.07 0.00 0.00 177.06 177.21 3kxy s VAL 39 N -2.00 5.17 -0.39 1.69 1.01 -0.93 -4.97 120.40 119.98 3kxy s VAL 39 Ca 0.00 0.19 -0.16 0.00 0.00 0.00 0.00 61.98 62.01 3kxy s VAL 39 Cb 0.00 -3.78 0.01 0.00 0.00 0.00 0.00 36.38 32.61 3kxy s VAL 39 CO 0.00 -0.02 0.38 -0.83 0.00 0.00 0.00 175.10 174.63 3kxy s GLY 40 N 1.72 1.92 -0.14 4.51 0.00 -1.26 -1.49 107.32 112.58 3kxy s GLY 40 Ca 0.12 -1.43 -0.06 0.00 0.00 0.00 0.00 44.72 43.36 3kxy s GLY 40 CO 0.11 1.04 0.08 0.14 0.00 0.00 0.00 173.10 174.47 3kxy s VAL 41 N 2.00 4.95 -0.21 1.40 1.01 -0.58 -1.68 120.40 127.28 3kxy s VAL 41 Ca 0.10 0.01 0.02 0.00 0.00 0.00 0.00 61.98 62.11 3kxy s VAL 41 Cb -0.17 -3.17 0.04 0.00 0.00 0.00 0.00 36.38 33.08 3kxy s VAL 41 CO 0.12 0.55 -0.15 -0.89 0.00 0.00 0.00 175.10 174.73 3kxy s THR 42 N -0.43 2.03 0.08 3.92 2.01 0.12 -0.45 115.64 122.93 3kxy s THR 42 Ca 0.10 -1.21 -0.22 0.00 0.31 0.00 0.00 61.69 60.67 3kxy s THR 42 Cb -0.12 -1.99 -0.07 0.00 0.01 0.00 0.00 72.50 70.33 3kxy s THR 42 CO 0.02 0.27 0.65 -0.76 -0.69 0.00 0.00 174.62 174.10 3kxy s LEU 43 N 1.24 4.52 -0.04 4.42 1.43 0.94 -1.10 118.68 130.08 3kxy s LEU 43 Ca -0.01 1.37 -0.03 0.00 -1.03 0.00 0.00 54.13 54.43 3kxy s LEU 43 Cb -0.16 -3.04 0.02 0.00 0.03 0.00 0.00 46.19 43.04 3kxy s LEU 43 CO -0.09 0.21 0.10 -0.22 0.23 0.00 0.00 176.35 176.58 3kxy s LEU 44 N -0.89 1.29 -0.09 1.79 2.96 -0.43 -1.60 118.68 121.72 3kxy s LEU 44 Ca 0.32 0.20 0.03 0.00 -0.22 0.00 0.00 54.13 54.46 3kxy s LEU 44 Cb -0.20 0.27 -0.01 0.00 0.50 0.00 0.00 46.19 46.74 3kxy s LEU 44 CO 0.21 -0.08 -0.19 -0.22 -1.32 0.00 0.00 176.35 174.75 3kxy s LEU 45 N 0.53 2.43 -0.36 -0.68 0.20 -0.45 0.59 118.68 120.94 3kxy s LEU 45 Ca -0.04 -0.39 0.01 0.00 0.69 0.00 0.00 54.13 54.40 3kxy s LEU 45 Cb -0.06 -1.50 0.10 0.00 -0.43 0.00 0.00 46.19 44.30 3kxy s LEU 45 CO -0.02 0.23 0.09 -0.76 -0.29 0.00 0.00 176.35 175.60 3kxy s LEU 46 N -0.05 4.79 0.36 -0.68 2.01 -0.81 -4.87 118.68 119.43 3kxy s LEU 46 Ca -0.05 -1.99 0.08 0.00 0.01 0.00 0.00 54.13 52.18 3kxy s LEU 46 Cb -0.14 -1.71 0.68 0.00 0.01 0.00 0.00 46.19 45.03 3kxy s LEU 46 CO 0.04 -0.42 1.86 0.00 1.01 0.00 0.00 176.35 178.85 3kxy h ALA 47 N 7.82 1.40 -0.59 4.21 0.00 -1.96 0.68 119.26 130.81 3kxy h ALA 47 Ca -0.10 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.53 3kxy h ALA 47 Cb 1.03 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.70 3kxy h ALA 47 CO 0.58 0.42 0.21 0.93 0.00 0.00 0.00 179.25 181.39 3kxy h GLU 48 N 0.28 0.91 0.00 0.00 3.07 -1.97 -2.99 114.58 113.88 3kxy h GLU 48 Ca 0.05 -0.18 0.00 0.00 -0.50 0.00 0.00 59.36 58.73 3kxy h GLU 48 Cb 0.45 -0.14 0.00 0.00 -0.84 0.00 0.00 28.75 28.22 3kxy h GLU 48 CO 0.03 0.80 -1.04 0.54 -1.40 0.00 0.00 179.01 177.93 3kxy n ARG 49 N -4.43 0.06 -3.36 2.33 1.74 -1.14 -5.01 116.66 106.86 3kxy n ARG 49 Ca 0.03 -0.02 -0.17 0.00 -0.77 0.00 0.00 57.85 56.93 3kxy n ARG 49 Cb 0.19 -1.50 0.08 0.00 -1.02 0.00 0.00 32.46 30.20 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 -1.58 -4.14 -4.41 5.56 1.02 0.23 -4.90 120.64 112.42 3kxy n GLU 50 Ca 0.03 0.83 -0.20 0.00 -0.02 0.00 0.00 57.16 57.80 3kxy n GLU 50 Cb 0.35 -5.75 -0.10 0.00 -0.02 0.00 0.00 31.44 25.92 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 -4.93 1.49 -0.27 3.49 1.81 -0.97 -2.11 118.95 117.45 3kxy s ARG 51 Ca 0.25 -1.74 0.00 0.00 -1.72 0.00 0.00 55.73 52.52 3kxy s ARG 51 Cb -0.04 -1.10 0.08 0.00 -0.45 0.00 0.00 34.95 33.44 3kxy s ARG 51 CO 0.74 0.05 0.03 -1.17 -0.68 0.00 0.00 175.30 174.27 3kxy s LEU 52 N -3.41 2.68 0.28 2.53 2.96 -0.62 -1.92 118.68 121.17 3kxy s LEU 52 Ca 0.28 -1.47 -0.27 0.00 -0.22 0.00 0.00 54.13 52.46 3kxy s LEU 52 Cb 0.03 -1.08 -0.09 0.00 0.50 0.00 0.00 46.19 45.55 3kxy s LEU 52 CO 0.11 -0.33 0.91 -0.76 -1.32 0.00 0.00 176.35 174.95 3kxy s LEU 53 N 1.44 4.45 -0.28 -0.68 1.43 0.20 -2.22 118.68 123.01 3kxy s LEU 53 Ca 0.03 1.81 0.02 0.00 -1.03 0.00 0.00 54.13 54.96 3kxy s LEU 53 Cb -0.18 -3.80 0.08 0.00 0.03 0.00 0.00 46.19 42.32 3kxy s LEU 53 CO -0.13 0.03 -0.02 -0.76 0.23 0.00 0.00 176.35 175.70 3kxy s LEU 54 N -1.72 3.36 -0.36 1.79 1.43 0.16 -1.31 118.68 122.02 3kxy s LEU 54 Ca 0.46 -1.57 -0.12 0.00 -1.03 0.00 0.00 54.13 51.87 3kxy s LEU 54 Cb -0.21 -1.35 0.01 0.00 0.03 0.00 0.00 46.19 44.67 3kxy s LEU 54 CO 0.26 -0.29 0.23 -1.61 0.23 0.00 0.00 176.35 175.18 3kxy s GLU 55 N 1.22 3.16 -0.29 1.70 2.02 -0.26 -1.76 118.70 124.49 3kxy s GLU 55 Ca 0.00 -0.86 -0.07 0.00 0.02 0.00 0.00 54.97 54.05 3kxy s GLU 55 Cb -0.19 -3.80 -0.00 0.00 0.10 0.00 0.00 34.13 30.24 3kxy s GLU 55 CO -0.09 -0.58 0.09 0.00 0.02 0.00 0.00 175.26 174.70 3kxy s ALA 56 N 1.65 3.12 0.18 5.21 0.00 -0.44 0.14 121.76 131.62 3kxy s ALA 56 Ca 0.05 -1.37 -0.30 0.00 0.00 0.00 0.00 51.96 50.33 3kxy s ALA 56 Cb -0.18 -2.17 -0.08 0.00 0.00 0.00 0.00 23.12 20.68 3kxy s ALA 56 CO 0.09 -0.83 1.29 -0.51 0.00 0.00 0.00 175.76 175.80 3kxy s ASP 57 N 1.54 6.94 0.00 0.00 1.11 -0.68 -0.64 116.67 124.95 3kxy s ASP 57 Ca 0.04 2.33 0.00 0.00 0.18 0.00 0.00 52.55 55.10 3kxy s ASP 57 Cb -0.17 -2.60 0.00 0.00 1.07 0.00 0.00 42.92 41.22 3kxy s ASP 57 CO 0.03 -0.50 0.00 0.52 1.18 0.00 0.00 175.17 176.40 3kxy n VAL 58 N 2.82 0.00 -4.03 -1.27 0.31 0.31 -4.42 118.33 112.05 3kxy n VAL 58 Ca 0.06 0.03 -0.09 0.00 -0.01 0.00 0.00 64.34 64.33 3kxy n VAL 58 Cb 0.43 -1.00 -0.11 0.00 -0.91 0.00 0.00 33.84 32.25 3kxy n VAL 58 CO 0.00 0.00 0.00 -0.69 -1.32 0.00 0.00 176.83 174.82 3kxy s VAL 59 N -0.06 0.20 0.35 2.52 1.01 -1.14 -4.85 120.40 118.43 3kxy s VAL 59 Ca 0.00 -1.24 -0.27 0.00 0.00 0.00 0.00 61.98 60.47 3kxy s VAL 59 Cb 0.00 -0.74 -0.09 0.00 0.00 0.00 0.00 36.38 35.55 3kxy s VAL 59 CO 0.00 -0.66 1.11 -0.83 0.00 0.00 0.00 175.10 174.72 3kxy s GLY 60 N -1.99 2.92 0.21 4.51 0.00 -1.26 -2.11 107.32 109.61 3kxy s GLY 60 Ca -0.07 0.87 -0.09 0.00 0.00 0.00 0.00 44.72 45.43 3kxy s GLY 60 CO -0.04 1.41 1.69 1.19 0.00 0.00 0.00 173.10 177.35 3kxy h ILE 61 N 2.65 0.59 0.00 0.90 6.09 -1.13 -1.05 117.51 125.56 3kxy h ILE 61 Ca -0.48 -0.08 0.00 0.00 -1.37 0.00 0.00 64.86 62.94 3kxy h ILE 61 Cb 1.22 0.35 0.00 0.00 0.47 0.00 0.00 36.82 38.85 3kxy h ILE 61 CO 0.64 0.04 0.00 -0.78 -3.07 0.00 0.00 178.15 174.99 3kxy h ASP 62 N 0.23 0.00 0.55 2.19 3.58 -1.93 -2.49 116.42 118.54 3kxy h ASP 62 Ca 0.33 0.00 -0.29 0.00 0.42 0.00 0.00 57.03 57.49 3kxy h ASP 62 Cb 0.51 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.56 3kxy h ASP 62 CO -0.44 0.00 -1.39 0.58 -2.88 0.00 0.00 179.24 175.11 3kxy h VAL 63 N 0.00 1.32 -4.14 2.25 2.07 -1.56 -3.46 116.25 112.74 3kxy h VAL 63 Ca 0.00 -2.93 -0.52 0.00 0.82 0.00 0.00 66.70 64.07 3kxy h VAL 63 Cb 0.26 2.84 0.11 0.00 -1.52 0.00 0.00 31.29 32.98 3kxy h VAL 63 CO 0.00 0.85 0.42 -0.76 0.02 0.00 0.00 177.57 178.10 3kxy s LEU 64 N -7.03 3.55 0.00 2.57 2.01 -0.94 -4.80 118.68 114.04 3kxy s LEU 64 Ca -0.06 2.22 -0.05 0.00 0.01 0.00 0.00 54.13 56.25 3kxy s LEU 64 Cb 0.07 -4.58 0.08 0.00 0.01 0.00 0.00 46.19 41.77 3kxy s LEU 64 CO 0.87 -1.62 0.46 0.61 1.01 0.00 0.00 176.35 177.67 3kxy n GLY 65 N 0.12 -0.85 3.78 -3.19 0.00 -1.26 -5.01 105.19 98.78 3kxy n GLY 65 Ca 0.12 -1.75 -0.35 0.00 0.00 0.00 0.00 46.02 44.04 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 -3.91 3.81 -1.33 1.61 0.41 -1.26 -3.48 118.70 114.56 3kxy s GLU 66 Ca 0.27 1.53 -0.00 0.00 -0.41 0.00 0.00 54.97 56.35 3kxy s GLU 66 Cb -0.01 -2.27 0.00 0.00 -1.78 0.00 0.00 34.13 30.08 3kxy s GLU 66 CO 0.18 -0.45 0.06 0.41 -0.49 0.00 0.00 175.26 174.98 3kxy n GLY 67 N 0.13 -0.28 0.19 -1.39 0.00 -1.26 -4.92 105.19 97.66 3kxy n GLY 67 Ca 0.08 -0.20 -0.12 0.00 0.00 0.00 0.00 46.02 45.78 3kxy n GLY 67 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3kxy h ILE 68 N -0.14 1.29 -0.34 -0.61 6.09 -1.95 -3.08 117.51 118.76 3kxy h ILE 68 Ca -0.38 -1.20 -0.03 0.00 -1.37 0.00 0.00 64.86 61.88 3kxy h ILE 68 Cb 1.28 1.46 -0.02 0.00 0.47 0.00 0.00 36.82 40.01 3kxy h ILE 68 CO 0.44 0.38 0.10 -0.26 -3.07 0.00 0.00 178.15 175.75 3kxy h PHE 69 N 0.35 0.49 0.00 2.19 0.04 -1.91 0.57 116.94 118.67 3kxy h PHE 69 Ca 0.07 -0.02 0.01 0.00 2.80 0.00 0.00 57.97 60.82 3kxy h PHE 69 Cb 0.63 -0.15 -0.01 0.00 2.20 0.00 0.00 35.95 38.62 3kxy h PHE 69 CO 0.06 0.41 -0.05 -0.09 -0.60 0.00 0.00 178.31 178.05 3kxy h ARG 70 N 0.49 -0.08 0.00 1.51 2.43 -1.94 -1.75 114.38 115.03 3kxy h ARG 70 Ca 0.12 0.01 -0.09 0.00 -0.81 0.00 0.00 59.98 59.20 3kxy h ARG 70 Cb 0.15 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.71 3kxy h ARG 70 CO -0.01 -0.05 -0.45 -0.56 -1.51 0.00 0.00 179.97 177.39 3kxy h GLN 71 N -0.08 0.00 -0.77 0.20 3.07 -1.40 -2.89 115.11 113.24 3kxy h GLN 71 Ca 0.02 0.00 -0.04 0.00 0.09 0.00 0.00 58.65 58.72 3kxy h GLN 71 Cb 0.11 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 27.63 3kxy h GLN 71 CO -0.05 0.45 0.31 -0.07 0.09 0.00 0.00 178.83 179.56 3kxy h LEU 72 N 0.00 1.06 -1.01 0.06 3.38 -0.65 -1.96 115.31 116.20 3kxy h LEU 72 Ca -0.00 -0.17 -0.08 0.00 0.09 0.00 0.00 57.88 57.72 3kxy h LEU 72 Cb 1.13 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.59 3kxy h LEU 72 CO 0.06 0.95 -0.12 0.00 0.09 0.00 0.00 178.44 179.42 3kxy h ALA 73 N 1.16 1.17 -0.61 1.53 0.00 -1.20 -2.60 119.26 118.71 3kxy h ALA 73 Ca 0.26 -0.28 0.01 0.00 0.00 0.00 0.00 54.91 54.89 3kxy h ALA 73 Cb 0.21 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 3kxy h ALA 73 CO -0.02 0.53 0.40 0.77 0.00 0.00 0.00 179.25 180.93 3kxy h SER 74 N 0.53 0.68 -0.44 0.00 0.02 -1.20 -2.40 113.55 110.75 3kxy h SER 74 Ca 0.10 -0.01 -0.05 0.00 -0.84 0.00 0.00 61.79 60.98 3kxy h SER 74 Cb 0.52 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.87 3kxy h SER 74 CO 0.03 0.49 0.10 -0.26 -1.14 0.00 0.00 176.83 176.06 3kxy h PHE 75 N 0.81 0.80 0.00 3.45 0.04 -1.10 -2.68 116.94 118.26 3kxy h PHE 75 Ca 0.23 -0.07 -0.00 0.00 2.80 0.00 0.00 57.97 60.92 3kxy h PHE 75 Cb -0.07 -0.23 -0.00 0.00 2.20 0.00 0.00 35.95 37.85 3kxy h PHE 75 CO -0.04 0.68 -0.01 -0.91 -0.60 0.00 0.00 178.31 177.44 3kxy h ASN 76 N 0.74 0.00 0.48 2.17 2.35 -1.06 0.80 115.58 121.07 3kxy h ASN 76 Ca 0.16 0.00 -0.06 0.00 -0.55 0.00 0.00 56.30 55.85 3kxy h ASN 76 Cb 0.30 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.66 3kxy h ASN 76 CO 0.00 0.01 -0.28 -0.09 -1.65 0.00 0.00 177.43 175.42 3kxy h ARG 77 N 0.00 0.00 0.00 0.81 2.43 -1.41 -3.28 114.38 112.93 3kxy h ARG 77 Ca -0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3kxy h ARG 77 Cb 0.08 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.63 3kxy h ARG 77 CO 0.00 0.28 -0.38 0.72 -1.51 0.00 0.00 179.97 179.08 3kxy n HIS 78 N -3.82 0.00 0.12 2.20 8.25 -0.84 -4.75 115.22 116.39 3kxy n HIS 78 Ca -0.01 0.00 0.02 0.00 -0.26 0.00 0.00 57.72 57.47 3kxy n HIS 78 Cb 0.37 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.48 3kxy n HIS 78 CO 0.00 0.00 0.00 2.35 0.64 0.00 0.00 176.34 179.33 3kxy h TRP 79 N 0.00 0.00 0.00 4.41 2.91 -0.92 -3.08 115.95 119.27 3kxy h TRP 79 Ca 0.00 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.02 3kxy h TRP 79 Cb 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 28.65 3kxy h TRP 79 CO 0.00 0.51 0.00 -2.39 -1.03 0.00 0.00 178.44 175.53 3kxy n HIS 80 N -3.16 0.00 0.08 2.65 1.44 -0.92 -0.59 115.22 114.72 3kxy n HIS 80 Ca -0.00 0.00 -0.07 0.00 -2.01 0.00 0.00 57.72 55.64 3kxy n HIS 80 Cb 0.75 -0.31 -0.06 0.00 0.12 0.00 0.00 29.99 30.50 3kxy n HIS 80 CO 0.00 0.00 0.00 -0.09 -2.81 0.00 0.00 176.34 173.44 3kxy h ARG 81 N 0.00 0.04 -0.84 -1.40 2.43 -1.77 -3.09 114.38 109.75 3kxy h ARG 81 Ca 0.00 -0.06 0.00 0.00 -0.81 0.00 0.00 59.98 59.11 3kxy h ARG 81 Cb 0.07 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.64 3kxy h ARG 81 CO 0.00 0.94 0.00 1.19 -1.51 0.00 0.00 179.97 180.59 3kxy n PHE 82 N -3.48 0.58 -1.27 2.20 3.72 0.24 -4.83 117.46 114.62 3kxy n PHE 82 Ca -0.01 -0.20 -0.09 0.00 -0.05 0.00 0.00 57.45 57.09 3kxy n PHE 82 Cb 0.87 -0.21 -0.04 0.00 -0.94 0.00 0.00 39.48 39.16 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 0.18 -5.02 -4.23 4.37 10.43 -1.17 -4.96 116.55 116.14 3kxy n ASP 83 Ca 0.08 0.23 -0.13 0.00 2.57 0.00 0.00 54.79 57.54 3kxy n ASP 83 Cb 0.50 -3.34 -0.10 0.00 1.84 0.00 0.00 41.12 40.03 3kxy n ASP 83 CO 0.00 0.00 0.00 -0.76 -1.07 0.00 0.00 177.20 175.37 3kxy s LEU 84 N -2.11 2.42 0.04 0.64 1.43 -1.20 -4.57 118.68 115.34 3kxy s LEU 84 Ca 0.00 -1.06 -0.27 0.00 -1.03 0.00 0.00 54.13 51.77 3kxy s LEU 84 Cb 0.00 -0.22 0.09 0.00 0.03 0.00 0.00 46.19 46.09 3kxy s LEU 84 CO 0.00 -0.42 0.75 -1.38 0.23 0.00 0.00 176.35 175.53 3kxy s HIS 85 N -3.47 -0.47 0.04 0.29 -3.43 -1.23 -2.17 115.29 104.85 3kxy s HIS 85 Ca 0.18 0.41 -0.19 0.00 -0.80 0.00 0.00 55.06 54.66 3kxy s HIS 85 Cb 0.04 0.52 -0.06 0.00 -1.43 0.00 0.00 32.58 31.65 3kxy s HIS 85 CO 0.00 -0.66 0.55 -0.06 -2.00 0.00 0.00 174.74 172.58 3kxy s PHE 86 N -2.97 3.76 0.00 0.38 0.08 -1.26 -2.16 117.98 115.80 3kxy s PHE 86 Ca 0.01 1.21 0.00 0.00 0.12 0.00 0.00 56.93 58.27 3kxy s PHE 86 Cb -0.01 -2.51 0.00 0.00 -0.57 0.00 0.00 43.02 39.94 3kxy s PHE 86 CO -0.07 0.52 0.00 0.41 -0.10 0.00 0.00 175.22 175.97 3kxy n GLY 87 N 1.98 5.79 3.33 4.36 0.00 -0.60 -4.99 105.19 115.06 3kxy n GLY 87 Ca -0.10 -1.74 0.00 0.00 0.00 0.00 0.00 46.02 44.19 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 -0.49 -1.40 -0.50 1.61 5.36 -1.26 -3.38 117.98 117.92 3kxy s PHE 88 Ca 0.00 1.88 -0.28 0.00 -0.96 0.00 0.00 56.93 57.56 3kxy s PHE 88 Cb 0.00 0.60 0.03 0.00 -0.34 0.00 0.00 43.02 43.31 3kxy s PHE 88 CO 0.00 -0.76 1.13 0.34 -1.46 0.00 0.00 175.22 174.47 3kxy s ASP 89 N 2.84 6.57 0.26 6.13 -1.08 -1.15 -4.91 116.67 125.33 3kxy s ASP 89 Ca 0.09 0.34 0.01 0.00 -0.52 0.00 0.00 52.55 52.46 3kxy s ASP 89 Cb -0.14 -2.54 0.35 0.00 -1.46 0.00 0.00 42.92 39.13 3kxy s ASP 89 CO -0.19 -1.29 1.70 -0.08 0.52 0.00 0.00 175.17 175.82 3kxy h GLU 90 N 9.30 0.56 0.00 4.34 4.57 -1.97 0.24 114.58 131.61 3kxy h GLU 90 Ca -0.24 -0.21 0.00 0.00 -1.18 0.00 0.00 59.36 57.73 3kxy h GLU 90 Cb 1.06 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.62 3kxy h GLU 90 CO 1.13 0.76 0.00 1.47 -1.18 0.00 0.00 179.01 181.19 3kxy n LEU 91 N -4.12 0.00 0.00 1.64 -0.00 -1.26 -3.29 117.00 109.97 3kxy n LEU 91 Ca -0.00 0.43 0.00 0.00 -0.00 0.00 0.00 56.01 56.44 3kxy n LEU 91 Cb 0.41 -0.43 0.00 0.00 -0.00 0.00 0.00 43.42 43.40 3kxy n LEU 91 CO 0.43 -0.05 -0.01 0.35 -0.00 0.00 0.00 177.39 178.10 3kxy n THR 92 N -1.43 0.00 -3.51 1.47 -2.24 -1.15 -5.04 114.28 102.38 3kxy n THR 92 Ca 0.08 -0.33 -0.20 0.00 -2.27 0.00 0.00 64.05 61.34 3kxy n THR 92 Cb 0.27 0.98 0.06 0.00 -2.10 0.00 0.00 70.33 69.54 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 0.71 -0.60 2.80 3.38 0.00 0.82 -4.84 105.19 107.46 3kxy n GLY 93 Ca 0.00 0.26 -0.29 0.00 0.00 0.00 0.00 46.02 46.00 3kxy n GLY 93 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kxy s LYS 94 N -5.42 0.96 0.24 1.61 -0.14 -1.11 -0.51 119.74 115.38 3kxy s LYS 94 Ca 0.16 -0.63 -0.31 0.00 -1.36 0.00 0.00 55.97 53.83 3kxy s LYS 94 Cb -0.03 -2.26 -0.11 0.00 -1.68 0.00 0.00 37.83 33.74 3kxy s LYS 94 CO 0.78 -0.64 1.58 0.08 -0.76 0.00 0.00 175.35 176.38 3kxy s VAL 95 N 1.70 2.29 0.02 3.17 1.01 -0.90 -2.94 120.40 124.76 3kxy s VAL 95 Ca -0.02 0.23 -0.15 0.00 0.00 0.00 0.00 61.98 62.05 3kxy s VAL 95 Cb -0.18 -3.15 0.02 0.00 0.00 0.00 0.00 36.38 33.08 3kxy s VAL 95 CO -0.08 0.03 0.31 0.00 0.00 0.00 0.00 175.10 175.36 3kxy s GLN 96 N 0.14 0.75 0.34 2.72 -2.07 -1.22 -0.53 119.66 119.79 3kxy s GLN 96 Ca 0.66 -0.35 -0.04 0.00 -1.82 0.00 0.00 55.36 53.81 3kxy s GLN 96 Cb -0.46 0.33 -0.05 0.00 -1.09 0.00 0.00 33.01 31.74 3kxy s GLN 96 CO 0.41 -0.23 0.61 -0.51 -1.32 0.00 0.00 175.29 174.26 3kxy s LEU 97 N -1.71 3.96 0.10 2.60 1.43 0.19 -1.56 118.68 123.69 3kxy s LEU 97 Ca -0.09 0.74 0.05 0.00 -1.03 0.00 0.00 54.13 53.79 3kxy s LEU 97 Cb -0.03 -3.59 -0.03 0.00 0.03 0.00 0.00 46.19 42.56 3kxy s LEU 97 CO 0.00 -0.30 -0.12 -0.31 0.23 0.00 0.00 176.35 175.86 3kxy s TYR 98 N -2.27 1.18 0.04 0.29 2.02 -0.92 -1.32 117.35 116.38 3kxy s TYR 98 Ca 0.44 -0.57 -0.19 0.00 -0.37 0.00 0.00 57.07 56.38 3kxy s TYR 98 Cb -0.10 -0.64 0.04 0.00 -0.40 0.00 0.00 41.96 40.85 3kxy s TYR 98 CO 0.34 0.05 0.43 0.00 -1.57 0.00 0.00 175.55 174.80 3kxy s ALA 99 N -2.03 -1.07 0.02 3.71 0.00 -0.72 -3.57 121.76 118.10 3kxy s ALA 99 Ca 0.04 0.37 -0.04 0.00 0.00 0.00 0.00 51.96 52.33 3kxy s ALA 99 Cb -0.05 0.34 -0.01 0.00 0.00 0.00 0.00 23.12 23.40 3kxy s ALA 99 CO 0.01 -0.46 0.07 1.14 0.00 0.00 0.00 175.76 176.52 3kxy s GLN 100 N -2.42 0.45 -0.10 0.00 -2.07 -1.26 0.36 119.66 114.62 3kxy s GLN 100 Ca -0.06 -0.56 -0.02 0.00 -1.82 0.00 0.00 55.36 52.90 3kxy s GLN 100 Cb -0.01 0.18 0.03 0.00 -1.09 0.00 0.00 33.01 32.12 3kxy s GLN 100 CO -0.02 -0.10 0.00 0.42 -1.32 0.00 0.00 175.29 174.27 3kxy s ILE 101 N -1.72 0.45 0.62 3.63 1.01 -0.94 -4.95 121.20 119.30 3kxy s ILE 101 Ca -0.13 -0.03 -0.14 0.00 0.00 0.00 0.00 60.65 60.35 3kxy s ILE 101 Cb -0.07 -0.66 -0.03 0.00 0.01 0.00 0.00 42.46 41.71 3kxy s ILE 101 CO -0.01 0.18 1.05 -0.76 0.00 0.00 0.00 174.94 175.41 3kxy s LEU 102 N 1.93 3.39 0.44 2.97 1.02 -1.26 -1.59 118.68 125.57 3kxy s LEU 102 Ca 0.04 1.73 0.12 0.00 0.02 0.00 0.00 54.13 56.04 3kxy s LEU 102 Cb -0.13 -4.52 1.00 0.00 0.02 0.00 0.00 46.19 42.56 3kxy s LEU 102 CO -0.06 -1.21 2.03 0.00 0.02 0.00 0.00 176.35 177.13 3kxy h ALA 103 N 0.10 1.91 -0.77 4.21 0.00 -1.77 0.14 119.26 123.08 3kxy h ALA 103 Ca -0.46 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.39 3kxy h ALA 103 Cb 1.21 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.87 3kxy h ALA 103 CO 0.58 0.01 0.29 0.00 0.00 0.00 0.00 179.25 180.13 3kxy h ALA 104 N 1.74 1.05 -0.20 0.00 0.00 -1.92 -2.68 119.26 117.26 3kxy h ALA 104 Ca 0.20 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3kxy h ALA 104 Cb 0.28 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.77 3kxy h ALA 104 CO -0.05 0.66 0.00 1.04 0.00 0.00 0.00 179.25 180.90 3kxy n GLN 105 N -4.27 2.32 -1.97 0.00 6.02 -0.65 -4.95 117.38 113.88 3kxy n GLN 105 Ca 0.07 -1.95 -0.42 0.00 -0.01 0.00 0.00 57.00 54.68 3kxy n GLN 105 Cb 0.20 -1.48 -0.03 0.00 1.02 0.00 0.00 30.24 29.95 3kxy n GLN 105 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 3kxy s LEU 106 N -1.74 4.34 -0.11 1.08 0.20 0.41 -4.76 118.68 118.10 3kxy s LEU 106 Ca 0.34 2.33 -0.30 0.00 0.69 0.00 0.00 54.13 57.19 3kxy s LEU 106 Cb 0.21 -3.54 0.12 0.00 -0.43 0.00 0.00 46.19 42.55 3kxy s LEU 106 CO 0.31 -0.92 1.00 0.28 -0.29 0.00 0.00 176.35 176.73 3kxy s THR 107 N 3.63 0.00 0.53 3.68 -1.32 -1.26 -5.01 115.64 115.89 3kxy s THR 107 Ca 0.74 0.00 0.19 0.00 -1.21 0.00 0.00 61.69 61.41 3kxy s THR 107 Cb -0.36 -1.00 0.30 0.00 -1.51 0.00 0.00 72.50 69.93 3kxy s THR 107 CO 0.31 0.00 2.14 0.25 -2.21 0.00 0.00 174.62 175.11 3kxy h LEU 108 N 2.27 0.00 0.45 9.08 5.85 -1.95 -0.52 115.31 130.49 3kxy h LEU 108 Ca -0.18 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.52 3kxy h LEU 108 Cb 1.19 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.23 3kxy h LEU 108 CO 0.30 0.00 -0.21 -0.08 -0.34 0.00 0.00 178.44 178.10 3kxy h GLU 109 N 0.00 -0.58 0.00 1.25 4.57 -1.95 -2.43 114.58 115.44 3kxy h GLU 109 Ca 0.04 0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.26 3kxy h GLU 109 Cb 0.15 0.13 0.00 0.00 -0.16 0.00 0.00 28.75 28.87 3kxy h GLU 109 CO -0.00 -0.27 0.00 0.00 -1.18 0.00 0.00 179.01 177.56 3kxy h PHE 111 N 0.00 0.23 0.00 0.00 3.04 -1.00 -3.03 116.94 116.18 3kxy h PHE 111 Ca 0.00 -0.17 -0.10 0.00 3.98 0.00 0.00 57.97 61.69 3kxy h PHE 111 Cb 0.25 -0.01 -0.01 0.00 2.56 0.00 0.00 35.95 38.74 3kxy h PHE 111 CO 0.00 1.43 -0.46 0.93 -2.02 0.00 0.00 178.31 178.19 3kxy h GLU 112 N -0.64 0.00 0.00 1.11 5.08 -1.41 0.46 114.58 119.17 3kxy h GLU 112 Ca -0.26 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 57.97 3kxy h GLU 112 Cb 1.48 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.72 3kxy h GLU 112 CO -0.03 0.46 -0.62 0.00 -1.00 0.00 0.00 179.01 177.82 3kxy h ALA 113 N 1.54 0.77 0.04 3.43 0.00 -1.61 -2.46 119.26 120.97 3kxy h ALA 113 Ca -0.00 -0.57 -0.19 0.00 0.00 0.00 0.00 54.91 54.15 3kxy h ALA 113 Cb 1.17 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 3kxy h ALA 113 CO 0.06 0.78 -1.00 1.15 0.00 0.00 0.00 179.25 180.23 3kxy h THR 114 N 0.00 1.18 -0.55 0.00 2.02 -1.39 -3.10 112.91 111.07 3kxy h THR 114 Ca -0.01 -2.30 0.05 0.00 0.77 0.00 0.00 66.41 64.92 3kxy h THR 114 Cb 1.26 2.69 -0.05 0.00 -1.74 0.00 0.00 68.15 70.31 3kxy h THR 114 CO 0.08 0.53 0.28 0.25 0.37 0.00 0.00 175.52 177.04 3kxy h LEU 115 N -0.74 0.41 -0.91 2.58 5.85 -1.00 0.48 115.31 121.98 3kxy h LEU 115 Ca -0.25 0.03 -0.04 0.00 0.84 0.00 0.00 57.88 58.46 3kxy h LEU 115 Cb 1.40 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 42.35 3kxy h LEU 115 CO -0.06 0.28 0.30 0.00 -0.34 0.00 0.00 178.44 178.62 3kxy h ALA 116 N 1.30 1.13 -0.12 1.25 0.00 -1.61 -0.99 119.26 120.22 3kxy h ALA 116 Ca 0.24 -0.18 -0.11 0.00 0.00 0.00 0.00 54.91 54.86 3kxy h ALA 116 Cb 0.15 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 3kxy h ALA 116 CO -0.17 0.62 -0.43 -0.97 0.00 0.00 0.00 179.25 178.31 3kxy h ASN 117 N 1.07 0.29 0.14 0.00 -1.24 -1.16 -2.15 115.58 112.53 3kxy h ASN 117 Ca 0.25 -0.13 -0.18 0.00 0.71 0.00 0.00 56.30 56.95 3kxy h ASN 117 Cb 0.20 -0.08 -0.00 0.00 0.73 0.00 0.00 38.32 39.16 3kxy h ASN 117 CO -0.02 0.69 -0.68 0.25 -1.29 0.00 0.00 177.43 176.38 3kxy h LEU 118 N 0.23 0.57 -0.58 0.34 5.85 0.37 -3.05 115.31 119.05 3kxy h LEU 118 Ca 0.02 -0.35 -0.15 0.00 0.84 0.00 0.00 57.88 58.24 3kxy h LEU 118 Cb 0.85 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.71 3kxy h LEU 118 CO 0.07 1.09 -0.51 -0.07 -0.34 0.00 0.00 178.44 178.67 3kxy h LEU 119 N 0.35 0.58 0.62 2.25 3.38 -1.07 -1.56 115.31 119.87 3kxy h LEU 119 Ca -0.02 -0.30 -0.02 0.00 0.09 0.00 0.00 57.88 57.63 3kxy h LEU 119 Cb 1.24 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.82 3kxy h LEU 119 CO 0.12 0.99 -0.38 0.44 0.09 0.00 0.00 178.44 179.70 3kxy h ASP 120 N 0.42 -0.97 -0.51 -0.43 3.32 -1.36 -1.63 116.42 115.27 3kxy h ASP 120 Ca 0.02 0.06 -0.10 0.00 0.02 0.00 0.00 57.03 57.02 3kxy h ASP 120 Cb 1.04 0.28 -0.02 0.00 0.22 0.00 0.00 39.33 40.85 3kxy h ASP 120 CO 0.10 -0.60 -0.06 0.45 -1.72 0.00 0.00 179.24 177.41 3kxy h HIS 121 N -0.95 1.07 0.49 4.55 3.86 -1.59 -1.22 115.15 121.36 3kxy h HIS 121 Ca -0.08 -0.20 -0.01 0.00 -1.16 0.00 0.00 60.37 58.92 3kxy h HIS 121 Cb 0.77 -0.27 -0.01 0.00 1.06 0.00 0.00 27.41 28.95 3kxy h HIS 121 CO -0.10 0.98 -0.38 0.00 0.86 0.00 0.00 177.93 179.29 3kxy h ALA 122 N 1.04 -0.90 -0.49 2.45 0.00 -1.21 -0.88 119.26 119.27 3kxy h ALA 122 Ca 0.15 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.85 3kxy h ALA 122 Cb 0.60 0.52 -0.02 0.00 0.00 0.00 0.00 17.79 18.88 3kxy h ALA 122 CO 0.04 -1.03 0.08 1.49 0.00 0.00 0.00 179.25 179.83 3kxy h GLU 123 N -0.86 0.77 -0.34 0.00 4.81 -1.31 -2.35 114.58 115.29 3kxy h GLU 123 Ca -0.05 -0.16 0.01 0.00 -0.13 0.00 0.00 59.36 59.03 3kxy h GLU 123 Cb 0.73 -0.11 -0.02 0.00 0.63 0.00 0.00 28.75 29.99 3kxy h GLU 123 CO -0.00 0.72 0.22 0.35 -0.73 0.00 0.00 179.01 179.57 3kxy h PHE 124 N 0.73 0.38 -0.01 0.92 3.57 -0.88 -1.25 116.94 120.41 3kxy h PHE 124 Ca 0.16 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.67 3kxy h PHE 124 Cb 0.33 -0.13 0.00 0.00 2.79 0.00 0.00 35.95 38.94 3kxy h PHE 124 CO 0.02 0.23 -0.07 0.91 -2.23 0.00 0.00 178.31 177.18 3kxy n TRP 125 N -4.49 0.00 0.29 0.41 7.02 -0.37 -3.44 117.44 116.87 3kxy n TRP 125 Ca 0.02 0.00 0.12 0.00 -1.02 0.00 0.00 57.50 56.62 3kxy n TRP 125 Cb 0.10 -0.06 0.12 0.00 -2.42 0.00 0.00 31.31 29.05 3kxy n TRP 125 CO 0.00 0.00 0.00 1.96 -2.02 0.00 0.00 177.69 177.63 3kxy h GLN 126 N 1.29 0.00 0.00 -0.99 4.20 -1.08 -3.28 115.11 115.25 3kxy h GLN 126 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3kxy h GLN 126 Cb 0.37 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.15 3kxy h GLN 126 CO 0.00 0.00 -0.04 0.00 -0.67 0.00 0.00 178.83 178.12 3kxy h ARG 127 N 0.00 0.00 -0.28 1.46 -0.00 -1.60 -3.40 114.38 110.56 3kxy h ARG 127 Ca 0.00 0.00 -0.08 0.00 -0.50 0.00 0.00 59.98 59.40 3kxy h ARG 127 Cb 0.92 0.00 -0.02 0.00 0.00 0.00 0.00 29.97 30.87 3kxy h ARG 127 CO 0.00 0.00 -0.16 1.37 0.00 0.00 0.00 179.97 181.18 3kxy h LEU 128 N -0.21 0.49 -9.14 3.04 8.10 -1.78 -3.41 115.31 112.40 3kxy h LEU 128 Ca 0.00 -0.14 -0.56 0.00 0.11 0.00 0.00 57.88 57.30 3kxy h LEU 128 Cb 0.04 -0.13 -0.01 0.00 -0.44 0.00 0.00 40.66 40.11 3kxy h LEU 128 CO 0.00 0.67 1.15 -0.76 -4.11 0.00 0.00 178.44 175.39 3kxy s LEU 129 N -8.81 4.05 0.00 0.17 1.02 -1.24 -5.16 118.68 108.72 3kxy s LEU 129 Ca -0.07 1.95 0.00 0.00 0.02 0.00 0.00 54.13 56.02 3kxy s LEU 129 Cb 0.14 -3.53 0.00 0.00 0.02 0.00 0.00 46.19 42.82 3kxy s LEU 129 CO 0.78 -1.18 0.45 -2.65 0.02 0.00 0.00 176.35 173.77