#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hxt h ALA 2 N 0.00 1.39 -0.46 3.04 0.00 -2.05 -0.28 119.26 120.90 3hxt h ALA 2 Ca 0.00 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 3hxt h ALA 2 Cb 0.00 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 3hxt h ALA 2 CO 0.00 0.49 0.25 0.00 0.00 0.00 0.00 179.25 179.99 3hxt h ALA 3 N 1.48 0.58 -0.41 0.00 0.00 -2.02 -1.94 119.26 116.95 3hxt h ALA 3 Ca 0.22 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 3hxt h ALA 3 Cb 0.05 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 3hxt h ALA 3 CO -0.03 0.10 -0.02 0.00 0.00 0.00 0.00 179.25 179.30 3hxt h ALA 4 N 1.10 1.21 -0.56 0.00 0.00 -1.85 -1.42 119.26 117.75 3hxt h ALA 4 Ca 0.16 -0.24 -0.11 0.00 0.00 0.00 0.00 54.91 54.72 3hxt h ALA 4 Cb 0.05 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 3hxt h ALA 4 CO -0.03 0.52 -0.07 0.00 0.00 0.00 0.00 179.25 179.67 3hxt h ALA 5 N 1.36 0.81 0.04 0.00 0.00 -0.80 0.13 119.26 120.82 3hxt h ALA 5 Ca 0.12 -0.34 -0.00 0.00 0.00 0.00 0.00 54.91 54.70 3hxt h ALA 5 Cb 0.41 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.00 3hxt h ALA 5 CO 0.02 0.67 -0.02 0.28 0.00 0.00 0.00 179.25 180.19 3hxt h VAL 6 N 0.92 1.04 -0.69 0.00 2.07 -1.14 -1.65 116.25 116.79 3hxt h VAL 6 Ca 0.15 -0.25 0.12 0.00 0.82 0.00 0.00 66.70 67.54 3hxt h VAL 6 Cb 0.63 1.20 -0.09 0.00 -1.52 0.00 0.00 31.29 31.52 3hxt h VAL 6 CO 0.04 0.06 0.26 0.28 0.02 0.00 0.00 177.57 178.24 3hxt h SER 7 N -0.17 0.25 -0.39 0.57 0.02 -1.00 -1.16 113.55 111.67 3hxt h SER 7 Ca -0.01 0.10 -0.00 0.00 -0.84 0.00 0.00 61.79 61.04 3hxt h SER 7 Cb 0.15 0.08 -0.02 0.00 0.14 0.00 0.00 62.40 62.75 3hxt h SER 7 CO 0.01 0.12 0.24 -1.28 -1.14 0.00 0.00 176.83 174.78 3hxt h SER 8 N 0.43 0.46 -0.53 3.07 0.87 -0.82 -0.39 113.55 116.64 3hxt h SER 8 Ca 0.37 -0.04 0.00 0.00 -1.23 0.00 0.00 61.79 60.89 3hxt h SER 8 Cb 0.51 -0.12 -0.03 0.00 -0.44 0.00 0.00 62.40 62.33 3hxt h SER 8 CO -0.36 0.37 0.35 0.00 -0.53 0.00 0.00 176.83 176.65 3hxt h ALA 9 N 1.11 0.68 -0.34 6.23 0.00 -0.78 -1.08 119.26 125.08 3hxt h ALA 9 Ca 0.14 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 3hxt h ALA 9 Cb -0.01 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 3hxt h ALA 9 CO -0.03 0.13 0.18 0.87 0.00 0.00 0.00 179.25 180.40 3hxt h LYS 10 N 0.72 0.47 -0.63 0.00 1.57 -0.98 -1.65 116.57 116.07 3hxt h LYS 10 Ca 0.19 -0.06 0.03 0.00 -1.87 0.00 0.00 60.65 58.94 3hxt h LYS 10 Cb -0.07 -0.09 -0.04 0.00 0.08 0.00 0.00 32.23 32.11 3hxt h LYS 10 CO -0.04 0.40 0.39 -0.09 -0.57 0.00 0.00 179.45 179.54 3hxt h ARG 11 N 0.42 0.74 0.05 3.15 2.43 -0.88 0.61 114.38 120.90 3hxt h ARG 11 Ca 0.12 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.24 3hxt h ARG 11 Cb 0.07 -0.17 0.00 0.00 -0.42 0.00 0.00 29.97 29.45 3hxt h ARG 11 CO -0.02 0.49 -0.02 0.77 -1.51 0.00 0.00 179.97 179.68 3hxt h SER 12 N 0.76 -0.05 -0.70 -3.80 0.02 -1.03 -2.16 113.55 106.59 3hxt h SER 12 Ca 0.25 -0.11 0.04 0.00 -0.84 0.00 0.00 61.79 61.13 3hxt h SER 12 Cb 0.02 0.01 -0.05 0.00 0.14 0.00 0.00 62.40 62.53 3hxt h SER 12 CO -0.10 0.08 0.43 0.25 -1.14 0.00 0.00 176.83 176.34 3hxt h LEU 13 N -0.19 0.68 -0.55 5.07 5.85 -1.07 -0.73 115.31 124.37 3hxt h LEU 13 Ca -0.01 0.01 0.07 0.00 0.84 0.00 0.00 57.88 58.80 3hxt h LEU 13 Cb 0.17 -0.13 -0.06 0.00 0.37 0.00 0.00 40.66 41.00 3hxt h LEU 13 CO 0.01 0.46 0.21 0.03 -0.34 0.00 0.00 178.44 178.81 3hxt h ARG 14 N 0.82 0.39 0.08 1.25 3.08 -0.72 0.32 114.38 119.61 3hxt h ARG 14 Ca 0.29 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.32 3hxt h ARG 14 Cb 0.08 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.03 3hxt h ARG 14 CO -0.13 0.26 -0.08 0.78 -1.07 0.00 0.00 179.97 179.73 3hxt h GLY 15 N 0.41 -0.16 0.74 0.04 0.00 -0.75 0.12 103.07 103.47 3hxt h GLY 15 Ca 0.27 0.09 0.05 0.00 0.00 0.00 0.00 47.33 47.74 3hxt h GLY 15 CO -0.26 -0.08 0.47 -2.09 0.00 0.00 0.00 176.54 174.58 3hxt h GLU 16 N -0.17 0.84 -0.13 4.80 4.81 -0.65 -1.92 114.58 122.16 3hxt h GLU 16 Ca 0.00 -0.05 -0.06 0.00 -0.13 0.00 0.00 59.36 59.12 3hxt h GLU 16 Cb 0.17 -0.19 -0.00 0.00 0.63 0.00 0.00 28.75 29.35 3hxt h GLU 16 CO -0.02 0.56 -0.15 -0.07 -0.73 0.00 0.00 179.01 178.59 3hxt h LEU 17 N 0.87 0.36 -1.55 1.64 3.38 -0.17 -3.01 115.31 116.83 3hxt h LEU 17 Ca 0.33 -0.50 -0.05 0.00 0.09 0.00 0.00 57.88 57.75 3hxt h LEU 17 Cb 0.14 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 3hxt h LEU 17 CO -0.16 0.79 -0.24 0.11 0.09 0.00 0.00 178.44 179.03 3hxt h LYS 18 N -0.06 0.00 0.14 1.13 1.57 -0.63 -1.42 116.57 117.29 3hxt h LYS 18 Ca 0.02 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 3hxt h LYS 18 Cb 0.70 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.01 3hxt h LYS 18 CO 0.04 0.24 -0.07 1.96 -0.57 0.00 0.00 179.45 181.04 3hxt h GLN 19 N 0.00 -0.19 -0.72 3.15 1.08 -1.36 -3.17 115.11 113.91 3hxt h GLN 19 Ca -0.00 0.01 0.04 0.00 -1.45 0.00 0.00 58.65 57.25 3hxt h GLN 19 Cb 0.46 0.04 -0.05 0.00 -0.05 0.00 0.00 27.48 27.88 3hxt h GLN 19 CO 0.03 -0.02 0.43 0.00 -0.95 0.00 0.00 178.83 178.32 3hxt h ARG 20 N -0.31 0.80 -5.35 1.46 3.08 -1.24 -3.44 114.38 109.38 3hxt h ARG 20 Ca -0.02 -0.05 -0.23 0.00 0.07 0.00 0.00 59.98 59.76 3hxt h ARG 20 Cb 0.25 -0.18 -0.03 0.00 0.08 0.00 0.00 29.97 30.09 3hxt h ARG 20 CO 0.03 0.53 0.73 -0.51 -1.07 0.00 0.00 179.97 179.68 3hxt s LEU 21 N -10.21 2.82 0.00 3.04 1.43 -0.60 -5.01 118.68 110.14 3hxt s LEU 21 Ca -0.13 -1.42 0.00 0.00 -1.03 0.00 0.00 54.13 51.56 3hxt s LEU 21 Cb 0.16 -2.59 0.00 0.00 0.03 0.00 0.00 46.19 43.79 3hxt s LEU 21 CO 0.77 -3.65 0.00 1.15 0.23 0.00 0.00 176.35 174.85 3hxt n MET 24 N 8.26 0.00 -2.23 1.70 -0.00 -1.26 -4.95 117.12 118.64 3hxt n MET 24 Ca 0.44 0.00 -0.31 0.00 -0.00 0.00 0.00 57.70 57.83 3hxt n MET 24 Cb 0.47 0.00 -0.01 0.00 -0.00 0.00 0.00 33.22 33.68 3hxt n MET 24 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 175.97 174.43 3hxt s SER 25 N 0.00 6.36 0.21 3.17 1.04 -1.26 -4.96 113.70 118.26 3hxt s SER 25 Ca 0.00 1.34 -0.10 0.00 0.48 0.00 0.00 55.95 57.67 3hxt s SER 25 Cb 0.00 -2.43 0.18 0.00 0.10 0.00 0.00 66.02 63.88 3hxt s SER 25 CO 0.00 -0.70 1.85 0.00 0.98 0.00 0.00 173.24 175.36 3hxt h ALA 26 N 0.23 0.90 -0.53 5.32 0.00 -1.99 -2.01 119.26 121.19 3hxt h ALA 26 Ca -0.45 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.33 3hxt h ALA 26 Cb 1.19 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.74 3hxt h ALA 26 CO 0.62 0.20 -0.08 1.05 0.00 0.00 0.00 179.25 181.05 3hxt h GLU 27 N 0.84 0.96 -0.72 0.00 4.11 -1.99 -1.68 114.58 116.11 3hxt h GLU 27 Ca 0.28 -0.33 -0.06 0.00 0.07 0.00 0.00 59.36 59.31 3hxt h GLU 27 Cb 0.02 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.16 3hxt h GLU 27 CO -0.11 0.99 0.19 1.49 0.07 0.00 0.00 179.01 181.65 3hxt h GLU 28 N 0.87 1.13 -0.27 1.06 4.57 -1.92 0.20 114.58 120.22 3hxt h GLU 28 Ca 0.14 -0.26 0.02 0.00 -1.18 0.00 0.00 59.36 58.09 3hxt h GLU 28 Cb 0.61 -0.16 -0.02 0.00 -0.16 0.00 0.00 28.75 29.02 3hxt h GLU 28 CO 0.04 0.98 0.12 0.00 -1.18 0.00 0.00 179.01 178.98 3hxt h ARG 29 N 1.08 0.26 -0.56 1.92 3.08 -1.14 -1.50 114.38 117.52 3hxt h ARG 29 Ca 0.23 -0.02 -0.03 0.00 0.07 0.00 0.00 59.98 60.23 3hxt h ARG 29 Cb 0.35 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.31 3hxt h ARG 29 CO -0.00 0.17 0.23 -0.07 -1.07 0.00 0.00 179.97 179.23 3hxt h LEU 30 N 0.27 0.76 -0.28 3.04 3.38 -1.00 -1.14 115.31 120.33 3hxt h LEU 30 Ca 0.11 -0.16 0.06 0.00 0.09 0.00 0.00 57.88 57.98 3hxt h LEU 30 Cb 0.05 -0.20 -0.06 0.00 0.09 0.00 0.00 40.66 40.54 3hxt h LEU 30 CO -0.09 0.72 -0.12 -0.09 0.09 0.00 0.00 178.44 178.95 3hxt h ARG 31 N 0.76 -0.07 -0.06 1.13 2.43 -0.37 -1.16 114.38 117.04 3hxt h ARG 31 Ca 0.19 0.00 -0.18 0.00 -0.81 0.00 0.00 59.98 59.18 3hxt h ARG 31 Cb 0.19 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.75 3hxt h ARG 31 CO -0.02 -0.05 -0.73 0.37 -1.51 0.00 0.00 179.97 178.04 3hxt h GLN 32 N -0.07 0.32 -0.76 0.20 4.15 -1.16 -2.41 115.11 115.37 3hxt h GLN 32 Ca 0.15 -0.27 -0.03 0.00 0.77 0.00 0.00 58.65 59.27 3hxt h GLN 32 Cb 0.29 0.06 -0.04 0.00 0.21 0.00 0.00 27.48 28.00 3hxt h GLN 32 CO -0.33 0.92 0.36 0.77 -1.93 0.00 0.00 178.83 178.62 3hxt h SER 33 N 0.22 0.99 -0.76 -0.69 0.02 -0.96 -1.82 113.55 110.55 3hxt h SER 33 Ca -0.03 -0.11 -0.05 0.00 -0.84 0.00 0.00 61.79 60.76 3hxt h SER 33 Cb 1.29 -0.25 -0.03 0.00 0.14 0.00 0.00 62.40 63.55 3hxt h SER 33 CO 0.12 0.83 0.26 0.03 -1.14 0.00 0.00 176.83 176.93 3hxt h ARG 34 N 1.08 1.16 -0.38 3.45 3.08 -0.79 -0.98 114.38 121.01 3hxt h ARG 34 Ca 0.26 -0.24 -0.01 0.00 0.07 0.00 0.00 59.98 60.06 3hxt h ARG 34 Cb 0.11 -0.18 -0.02 0.00 0.08 0.00 0.00 29.97 29.97 3hxt h ARG 34 CO -0.03 0.97 0.18 0.28 -1.07 0.00 0.00 179.97 180.30 3hxt h VAL 35 N 1.12 1.17 -0.36 2.04 2.07 -1.21 -2.83 116.25 118.25 3hxt h VAL 35 Ca 0.25 -0.47 -0.12 0.00 0.82 0.00 0.00 66.70 67.17 3hxt h VAL 35 Cb 0.28 0.79 -0.01 0.00 -1.52 0.00 0.00 31.29 30.82 3hxt h VAL 35 CO -0.01 0.18 -0.27 -0.07 0.02 0.00 0.00 177.57 177.42 3hxt h LEU 36 N 0.47 0.75 -0.51 2.57 4.07 -1.15 -2.26 115.31 119.25 3hxt h LEU 36 Ca 0.13 -0.29 0.01 0.00 0.08 0.00 0.00 57.88 57.82 3hxt h LEU 36 Cb 0.12 -0.21 -0.03 0.00 1.08 0.00 0.00 40.66 41.62 3hxt h LEU 36 CO -0.02 0.98 0.32 0.28 -1.08 0.00 0.00 178.44 178.93 3hxt h SER 37 N 0.63 0.55 -0.38 -0.43 0.02 -1.13 0.26 113.55 113.08 3hxt h SER 37 Ca 0.08 -0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 61.02 3hxt h SER 37 Cb 0.78 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 63.17 3hxt h SER 37 CO 0.06 0.39 0.24 1.56 -1.14 0.00 0.00 176.83 177.94 3hxt h GLN 38 N 0.66 0.51 -0.87 3.45 1.08 -1.40 0.13 115.11 118.67 3hxt h GLN 38 Ca 0.20 -0.04 0.02 0.00 -1.45 0.00 0.00 58.65 57.37 3hxt h GLN 38 Cb -0.04 -0.11 -0.05 0.00 -0.05 0.00 0.00 27.48 27.24 3hxt h GLN 38 CO -0.06 0.37 0.57 0.87 -0.95 0.00 0.00 178.83 179.63 3hxt h LYS 39 N 0.51 1.11 0.00 1.46 1.57 -0.96 -1.64 116.57 118.62 3hxt h LYS 39 Ca 0.14 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.85 3hxt h LYS 39 Cb -0.02 -0.25 0.00 0.00 0.08 0.00 0.00 32.23 32.04 3hxt h LYS 39 CO -0.03 0.74 -0.00 0.28 -0.57 0.00 0.00 179.45 179.87 3hxt h VAL 40 N 1.15 1.24 -0.09 0.50 2.07 -0.14 -2.56 116.25 118.42 3hxt h VAL 40 Ca 0.33 -0.72 0.03 0.00 0.82 0.00 0.00 66.70 67.16 3hxt h VAL 40 Cb -0.08 1.73 -0.00 0.00 -1.52 0.00 0.00 31.29 31.42 3hxt h VAL 40 CO -0.09 0.19 0.06 0.40 0.02 0.00 0.00 177.57 178.15 3hxt h ILE 41 N -0.31 0.95 -0.01 4.57 1.08 -0.55 -0.22 117.51 123.03 3hxt h ILE 41 Ca -0.00 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.47 3hxt h ILE 41 Cb 0.31 0.96 0.00 0.00 -3.07 0.00 0.00 36.82 35.01 3hxt h ILE 41 CO 0.00 0.00 -0.19 0.00 -0.69 0.00 0.00 178.15 177.27 3hxt n ALA 42 N -2.55 2.94 -2.49 1.87 0.00 -0.63 -4.76 120.51 114.89 3hxt n ALA 42 Ca -0.01 -0.34 -0.41 0.00 0.00 0.00 0.00 53.44 52.68 3hxt n ALA 42 Cb 0.17 -1.22 -0.04 0.00 0.00 0.00 0.00 19.45 18.36 3hxt n ALA 42 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 3hxt s HIS 43 N -2.50 3.72 0.14 0.00 5.04 -0.10 -4.97 115.29 116.62 3hxt s HIS 43 Ca 0.26 1.61 -0.17 0.00 -1.54 0.00 0.00 55.06 55.22 3hxt s HIS 43 Cb 0.20 -2.98 -0.01 0.00 0.04 0.00 0.00 32.58 29.83 3hxt s HIS 43 CO 0.50 0.15 1.80 0.77 -2.34 0.00 0.00 174.74 175.62 3hxt h SER 44 N 6.10 0.40 -0.71 9.88 0.02 -1.91 -0.03 113.55 127.30 3hxt h SER 44 Ca -0.42 -0.02 -0.06 0.00 -0.84 0.00 0.00 61.79 60.45 3hxt h SER 44 Cb 1.21 -0.10 -0.03 0.00 0.14 0.00 0.00 62.40 63.62 3hxt h SER 44 CO 0.73 0.30 0.22 -0.33 -1.14 0.00 0.00 176.83 176.61 3hxt h GLU 45 N 0.47 1.11 -0.06 3.45 4.39 -1.95 -1.86 114.58 120.12 3hxt h GLU 45 Ca 0.13 -0.24 -0.01 0.00 0.34 0.00 0.00 59.36 59.58 3hxt h GLU 45 Cb -0.05 -0.16 -0.00 0.00 -0.10 0.00 0.00 28.75 28.44 3hxt h GLU 45 CO -0.03 0.95 0.01 -0.92 -1.16 0.00 0.00 179.01 177.87 3hxt h TYR 46 N 1.05 0.11 -0.82 4.33 3.20 -1.77 -2.19 116.97 120.89 3hxt h TYR 46 Ca 0.23 -0.01 0.07 0.00 3.14 0.00 0.00 58.73 62.16 3hxt h TYR 46 Cb 0.31 -0.03 -0.05 0.00 1.54 0.00 0.00 36.73 38.49 3hxt h TYR 46 CO 0.02 0.32 0.53 1.96 -1.64 0.00 0.00 178.16 179.35 3hxt h GLN 47 N -0.13 0.85 0.00 1.82 4.20 -0.87 -2.68 115.11 118.30 3hxt h GLN 47 Ca 0.02 -0.05 -0.00 0.00 0.06 0.00 0.00 58.65 58.67 3hxt h GLN 47 Cb 0.26 -0.19 -0.00 0.00 0.30 0.00 0.00 27.48 27.85 3hxt h GLN 47 CO 0.00 0.56 -0.33 0.87 -0.67 0.00 0.00 178.83 179.26 3hxt h LYS 48 N 0.87 0.00 -6.91 1.46 1.57 -1.28 -3.47 116.57 108.81 3hxt h LYS 48 Ca 0.36 0.00 -0.53 0.00 -1.87 0.00 0.00 60.65 58.61 3hxt h LYS 48 Cb 0.27 0.00 0.08 0.00 0.08 0.00 0.00 32.23 32.65 3hxt h LYS 48 CO -0.13 0.02 0.64 -1.54 -0.57 0.00 0.00 179.45 177.87 3hxt s SER 49 N -5.96 6.55 -0.15 0.86 1.04 -0.83 -4.95 113.70 110.26 3hxt s SER 49 Ca 0.05 2.71 0.05 0.00 0.48 0.00 0.00 55.95 59.24 3hxt s SER 49 Cb 0.06 -2.65 -0.13 0.00 0.10 0.00 0.00 66.02 63.41 3hxt s SER 49 CO 0.71 -0.69 -0.07 0.29 0.98 0.00 0.00 173.24 174.46 3hxt n LYS 50 N 0.50 1.00 -3.96 4.02 5.02 -1.26 -4.91 118.16 118.58 3hxt n LYS 50 Ca 0.02 0.05 -0.30 0.00 -2.02 0.00 0.00 58.31 56.06 3hxt n LYS 50 Cb 0.42 -1.33 -0.16 0.00 -0.02 0.00 0.00 35.03 33.94 3hxt n LYS 50 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3hxt s ARG 51 N -2.32 1.81 -0.03 1.97 0.52 -1.26 -1.36 118.95 118.27 3hxt s ARG 51 Ca -0.16 -0.74 0.05 0.00 -0.52 0.00 0.00 55.73 54.37 3hxt s ARG 51 Cb 0.05 -2.29 -0.01 0.00 0.52 0.00 0.00 34.95 33.22 3hxt s ARG 51 CO 0.44 -0.44 -0.19 -1.50 0.02 0.00 0.00 175.30 173.63 3hxt s ILE 52 N 1.48 1.57 -0.18 1.52 2.07 -0.07 -0.26 121.20 127.32 3hxt s ILE 52 Ca -0.01 -0.82 -0.05 0.00 -1.41 0.00 0.00 60.65 58.37 3hxt s ILE 52 Cb -0.16 -1.32 -0.03 0.00 0.13 0.00 0.00 42.46 41.08 3hxt s ILE 52 CO -0.08 0.45 -0.01 -0.55 -1.91 0.00 0.00 174.94 172.84 3hxt s SER 53 N -0.22 4.91 0.01 4.50 0.15 -0.23 -0.81 113.70 122.01 3hxt s SER 53 Ca 0.02 -0.14 0.02 0.00 0.70 0.00 0.00 55.95 56.54 3hxt s SER 53 Cb -0.10 -1.82 -0.01 0.00 -1.71 0.00 0.00 66.02 62.38 3hxt s SER 53 CO 0.01 0.12 -0.05 -0.51 1.20 0.00 0.00 173.24 174.01 3hxt s ILE 54 N 0.65 0.39 0.33 6.45 2.07 -0.36 -1.15 121.20 129.58 3hxt s ILE 54 Ca -0.01 -0.55 -0.04 0.00 -1.41 0.00 0.00 60.65 58.64 3hxt s ILE 54 Cb -0.14 -0.40 -0.05 0.00 0.13 0.00 0.00 42.46 42.01 3hxt s ILE 54 CO 0.02 -0.11 0.59 0.72 -1.91 0.00 0.00 174.94 174.25 3hxt s PHE 55 N -0.64 3.49 -0.24 3.50 -0.12 -1.26 -4.19 117.98 118.52 3hxt s PHE 55 Ca -0.04 0.64 -0.12 0.00 -0.05 0.00 0.00 56.93 57.36 3hxt s PHE 55 Cb -0.05 -2.11 -0.05 0.00 -0.63 0.00 0.00 43.02 40.18 3hxt s PHE 55 CO -0.00 0.09 0.24 -0.51 -0.05 0.00 0.00 175.22 175.00 3hxt s LEU 56 N -3.84 4.11 0.19 -1.99 1.43 -1.26 -4.73 118.68 112.59 3hxt s LEU 56 Ca 0.44 0.22 -0.30 0.00 -1.03 0.00 0.00 54.13 53.46 3hxt s LEU 56 Cb -0.10 -2.24 -0.08 0.00 0.03 0.00 0.00 46.19 43.79 3hxt s LEU 56 CO 0.33 -0.01 1.17 -0.44 0.23 0.00 0.00 176.35 177.63 3hxt s SER 57 N 1.19 7.13 0.84 2.29 0.01 -1.26 -4.97 113.70 118.93 3hxt s SER 57 Ca 0.11 2.21 -0.09 0.00 1.31 0.00 0.00 55.95 59.49 3hxt s SER 57 Cb -0.14 -2.61 0.16 0.00 0.21 0.00 0.00 66.02 63.64 3hxt s SER 57 CO 0.07 -0.33 1.16 -0.04 0.41 0.00 0.00 173.24 174.51 3hxt s MET 58 N -0.33 1.21 0.30 12.44 -1.94 -1.26 -4.98 119.30 124.75 3hxt s MET 58 Ca 0.52 -0.67 0.26 0.00 -1.71 0.00 0.00 55.69 54.09 3hxt s MET 58 Cb -0.32 -2.07 0.86 0.00 2.01 0.00 0.00 34.83 35.31 3hxt s MET 58 CO 0.37 -1.91 1.76 1.96 -0.01 0.00 0.00 175.02 177.18 3hxt h GLN 59 N -1.10 0.00 -0.61 2.03 1.08 -1.96 -2.70 115.11 111.85 3hxt h GLN 59 Ca -0.41 0.00 -0.09 0.00 -1.45 0.00 0.00 58.65 56.70 3hxt h GLN 59 Cb 1.26 0.00 -0.05 0.00 -0.05 0.00 0.00 27.48 28.63 3hxt h GLN 59 CO 0.41 0.00 0.10 -0.40 -0.95 0.00 0.00 178.83 178.00 3hxt n ASP 60 N -2.49 5.19 -4.20 1.46 5.75 -1.26 -4.95 116.55 116.04 3hxt n ASP 60 Ca 0.04 -3.08 -0.21 0.00 -0.01 0.00 0.00 54.79 51.53 3hxt n ASP 60 Cb 0.37 -0.70 -0.12 0.00 -1.03 0.00 0.00 41.12 39.64 3hxt n ASP 60 CO 0.00 0.00 0.00 -1.61 -0.11 0.00 0.00 177.20 175.48 3hxt s GLU 61 N -2.88 0.96 0.10 0.11 2.02 -1.02 -5.02 118.70 112.97 3hxt s GLU 61 Ca 0.54 -0.98 -0.36 0.00 0.02 0.00 0.00 54.97 54.19 3hxt s GLU 61 Cb 0.42 -1.05 -0.17 0.00 0.10 0.00 0.00 34.13 33.42 3hxt s GLU 61 CO 0.14 0.25 1.15 -0.89 0.02 0.00 0.00 175.26 175.92 3hxt n ILE 62 N 1.37 0.44 -2.51 -1.63 2.08 -1.26 -4.70 119.36 113.15 3hxt n ILE 62 Ca -0.20 -0.11 -0.43 0.00 0.56 0.00 0.00 62.75 62.57 3hxt n ILE 62 Cb 0.54 -0.55 -0.02 0.00 -0.75 0.00 0.00 39.64 38.86 3hxt n ILE 62 CO 0.00 0.00 0.00 -0.70 0.56 0.00 0.00 176.55 176.41 3hxt s GLU 63 N -0.04 4.16 0.00 0.38 2.56 -1.26 -4.69 118.70 119.81 3hxt s GLU 63 Ca 0.81 1.45 0.24 0.00 0.00 0.00 0.00 54.97 57.46 3hxt s GLU 63 Cb -1.00 -3.75 0.82 0.00 2.00 0.00 0.00 34.13 32.20 3hxt s GLU 63 CO 0.52 -0.78 1.60 0.25 -0.56 0.00 0.00 175.26 176.29 3hxt n THR 64 N 5.57 0.14 -0.16 -1.70 -2.24 -1.26 -4.57 114.28 110.05 3hxt n THR 64 Ca 0.13 -0.34 -0.02 0.00 -2.27 0.00 0.00 64.05 61.56 3hxt n THR 64 Cb 0.46 0.50 0.06 0.00 -2.10 0.00 0.00 70.33 69.25 3hxt n THR 64 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 3hxt h GLU 65 N 2.49 0.16 -0.66 -0.78 4.81 -1.92 -1.10 114.58 117.58 3hxt h GLU 65 Ca 0.00 -0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.18 3hxt h GLU 65 Cb 0.54 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.85 3hxt h GLU 65 CO 0.00 0.10 0.26 1.49 -0.73 0.00 0.00 179.01 180.13 3hxt h GLU 66 N 0.16 0.98 -0.50 1.92 4.81 -1.97 -2.38 114.58 117.61 3hxt h GLU 66 Ca 0.25 -0.18 -0.04 0.00 -0.13 0.00 0.00 59.36 59.27 3hxt h GLU 66 Cb 0.37 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.57 3hxt h GLU 66 CO -0.38 0.83 0.17 0.82 -0.73 0.00 0.00 179.01 179.72 3hxt h ILE 67 N 0.93 1.22 -0.65 2.32 2.04 -1.74 -2.48 117.51 119.14 3hxt h ILE 67 Ca 0.22 -0.72 0.08 0.00 1.00 0.00 0.00 64.86 65.44 3hxt h ILE 67 Cb 0.21 0.76 -0.06 0.00 -0.74 0.00 0.00 36.82 36.98 3hxt h ILE 67 CO -0.02 0.27 0.32 0.40 0.00 0.00 0.00 178.15 179.12 3hxt h ILE 68 N 0.67 0.87 -0.74 -0.67 2.04 -1.03 0.17 117.51 118.82 3hxt h ILE 68 Ca 0.16 -0.19 0.06 0.00 1.00 0.00 0.00 64.86 65.89 3hxt h ILE 68 Cb 0.24 0.26 -0.06 0.00 -0.74 0.00 0.00 36.82 36.52 3hxt h ILE 68 CO -0.01 0.10 0.44 0.11 0.00 0.00 0.00 178.15 178.79 3hxt h LYS 69 N 0.56 0.78 -0.33 2.37 1.57 -1.21 -2.83 116.57 117.49 3hxt h LYS 69 Ca 0.31 -0.05 -0.17 0.00 -1.87 0.00 0.00 60.65 58.88 3hxt h LYS 69 Cb 0.31 -0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.44 3hxt h LYS 69 CO -0.25 0.52 -0.47 0.22 -0.57 0.00 0.00 179.45 178.91 3hxt h ASP 70 N 0.81 0.96 -0.49 0.86 3.58 -0.88 -2.20 116.42 119.05 3hxt h ASP 70 Ca 0.32 -0.47 0.09 0.00 0.42 0.00 0.00 57.03 57.39 3hxt h ASP 70 Cb 0.16 -0.27 -0.08 0.00 1.72 0.00 0.00 39.33 40.86 3hxt h ASP 70 CO -0.17 1.27 0.01 0.40 -2.88 0.00 0.00 179.24 177.87 3hxt h ILE 71 N 0.70 0.63 -0.12 2.25 2.04 -0.47 -0.17 117.51 122.35 3hxt h ILE 71 Ca 0.04 -0.04 -0.14 0.00 1.00 0.00 0.00 64.86 65.71 3hxt h ILE 71 Cb 1.06 0.49 -0.01 0.00 -0.74 0.00 0.00 36.82 37.62 3hxt h ILE 71 CO 0.11 0.02 -0.55 -0.26 0.00 0.00 0.00 178.15 177.47 3hxt h PHE 72 N 0.12 0.45 -0.48 1.37 0.04 -1.42 -1.65 116.94 115.38 3hxt h PHE 72 Ca 0.25 -0.16 -0.03 0.00 2.80 0.00 0.00 57.97 60.83 3hxt h PHE 72 Cb 0.36 -0.09 -0.02 0.00 2.20 0.00 0.00 35.95 38.40 3hxt h PHE 72 CO -0.30 0.83 0.19 1.96 -0.60 0.00 0.00 178.31 180.38 3hxt h GLN 73 N 0.28 0.68 -0.17 1.51 4.20 -0.69 -2.12 115.11 118.80 3hxt h GLN 73 Ca 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 58.65 58.62 3hxt h GLN 73 Cb 1.05 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 28.70 3hxt h GLN 73 CO 0.09 0.57 0.00 0.54 -0.67 0.00 0.00 178.83 179.36 3hxt n ARG 74 N -4.35 1.45 -2.40 1.46 1.74 -0.16 -4.92 116.66 109.47 3hxt n ARG 74 Ca 0.04 -0.69 -0.20 0.00 -0.77 0.00 0.00 57.85 56.23 3hxt n ARG 74 Cb 0.16 -1.20 -0.01 0.00 -1.02 0.00 0.00 32.46 30.39 3hxt n ARG 74 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3hxt n GLY 75 N 0.85 -0.49 3.83 -0.13 0.00 -0.80 -4.98 105.19 103.48 3hxt n GLY 75 Ca 0.09 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.78 3hxt n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3hxt s LYS 76 N -5.04 3.88 -0.31 1.61 1.02 -0.64 -5.01 119.74 115.25 3hxt s LYS 76 Ca 0.00 1.02 -0.24 0.00 0.02 0.00 0.00 55.97 56.78 3hxt s LYS 76 Cb 0.00 -2.12 0.00 0.00 -0.52 0.00 0.00 37.83 35.19 3hxt s LYS 76 CO 0.00 -0.33 0.81 0.42 -0.92 0.00 0.00 175.35 175.33 3hxt s ILE 77 N -2.53 4.77 -0.17 2.17 -1.09 -0.47 -4.69 121.20 119.20 3hxt s ILE 77 Ca 0.60 1.20 -0.06 0.00 -2.23 0.00 0.00 60.65 60.17 3hxt s ILE 77 Cb -0.11 -4.17 -0.03 0.00 -1.58 0.00 0.00 42.46 36.57 3hxt s ILE 77 CO 0.30 -0.28 0.02 0.00 -1.23 0.00 0.00 174.94 173.75 3hxt s PHE 79 N 0.30 1.68 0.24 0.00 0.08 0.01 -1.63 117.98 118.65 3hxt s PHE 79 Ca 0.00 -0.34 0.10 0.00 0.12 0.00 0.00 56.93 56.82 3hxt s PHE 79 Cb -0.13 -1.04 -0.05 0.00 -0.57 0.00 0.00 43.02 41.23 3hxt s PHE 79 CO 0.01 0.02 -0.18 0.96 -0.10 0.00 0.00 175.22 175.94 3hxt s ILE 80 N -0.61 2.15 0.34 0.64 -4.36 0.21 -1.22 121.20 118.34 3hxt s ILE 80 Ca 0.07 -2.28 -0.29 0.00 -0.26 0.00 0.00 60.65 57.89 3hxt s ILE 80 Cb -0.08 -2.16 -0.11 0.00 1.25 0.00 0.00 42.46 41.37 3hxt s ILE 80 CO 0.00 -0.45 1.44 -2.84 0.24 0.00 0.00 174.94 173.33 3hxt s PRO 81 N -3.46 4.20 -0.25 0.37 0.02 -1.26 -0.44 135.00 134.19 3hxt s PRO 81 Ca 0.26 2.43 -0.01 0.00 0.02 0.00 0.00 61.00 63.70 3hxt s PRO 81 Cb -0.04 -3.02 0.08 0.00 0.02 0.00 0.00 34.50 31.54 3hxt s PRO 81 CO 0.11 -0.43 0.04 0.50 -0.33 0.00 0.00 177.00 176.89 3hxt s ARG 82 N -1.62 0.96 0.14 5.54 3.52 0.43 -4.80 118.95 123.11 3hxt s ARG 82 Ca 0.54 -0.87 -0.14 0.00 -0.13 0.00 0.00 55.73 55.13 3hxt s ARG 82 Cb -0.44 -2.24 -0.07 0.00 -1.56 0.00 0.00 34.95 30.65 3hxt s ARG 82 CO 0.56 -0.77 0.53 0.71 -0.81 0.00 0.00 175.30 175.52 3hxt s TYR 83 N 1.61 3.61 -0.46 5.12 2.02 -1.26 -1.54 117.35 126.45 3hxt s TYR 83 Ca 0.02 1.03 -0.15 0.00 -0.37 0.00 0.00 57.07 57.61 3hxt s TYR 83 Cb -0.18 -2.35 0.07 0.00 -0.40 0.00 0.00 41.96 39.10 3hxt s TYR 83 CO -0.14 0.44 0.37 1.03 -1.57 0.00 0.00 175.55 175.68 3hxt s ARG 84 N -1.94 2.94 0.56 -0.62 1.81 0.85 -4.97 118.95 117.58 3hxt s ARG 84 Ca 0.37 -1.32 0.34 0.00 -1.72 0.00 0.00 55.73 53.41 3hxt s ARG 84 Cb -0.15 -4.08 1.44 0.00 -0.45 0.00 0.00 34.95 31.71 3hxt s ARG 84 CO 0.19 -0.98 2.01 0.74 -0.68 0.00 0.00 175.30 176.58 3hxt h PHE 85 N 8.70 0.00 0.00 -0.53 0.04 -1.97 -2.29 116.94 120.89 3hxt h PHE 85 Ca -0.28 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.48 3hxt h PHE 85 Cb 1.11 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 39.26 3hxt h PHE 85 CO 0.62 0.00 -0.04 1.96 -0.60 0.00 0.00 178.31 180.25 3hxt h GLN 86 N 0.00 0.00 0.00 1.51 7.50 -1.95 -3.46 115.11 118.71 3hxt h GLN 86 Ca -0.00 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.15 3hxt h GLN 86 Cb 0.48 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.01 3hxt h GLN 86 CO 0.00 0.04 0.00 -1.13 -1.50 0.00 0.00 178.83 176.24 3hxt n SER 87 N -3.34 0.00 -2.14 1.46 3.41 -0.86 -5.04 113.62 107.11 3hxt n SER 87 Ca -0.02 -0.06 -0.17 0.00 -0.26 0.00 0.00 58.87 58.36 3hxt n SER 87 Cb 0.19 0.00 0.23 0.00 -0.26 0.00 0.00 64.21 64.36 3hxt n SER 87 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3hxt n ASN 88 N -0.14 4.16 -4.74 4.04 6.94 -1.26 -4.78 115.26 119.48 3hxt n ASN 88 Ca 0.00 -3.44 -0.38 0.00 -0.02 0.00 0.00 54.58 50.74 3hxt n ASN 88 Cb 0.00 -0.80 -0.06 0.00 -2.36 0.00 0.00 39.78 36.56 3hxt n ASN 88 CO 0.00 0.00 0.00 -2.28 -1.03 0.00 0.00 177.26 173.95 3hxt s HIS 89 N -3.14 3.54 0.03 -2.53 2.46 -1.26 -4.38 115.29 110.02 3hxt s HIS 89 Ca 0.56 0.85 0.01 0.00 0.47 0.00 0.00 55.06 56.95 3hxt s HIS 89 Cb 0.46 -2.46 -0.02 0.00 -0.13 0.00 0.00 32.58 30.42 3hxt s HIS 89 CO 0.12 0.27 -0.05 0.00 -2.47 0.00 0.00 174.74 172.61 3hxt s MET 90 N 0.28 0.42 0.34 2.88 0.23 -1.26 -0.11 119.30 122.08 3hxt s MET 90 Ca 0.24 -0.72 0.09 0.00 -1.03 0.00 0.00 55.69 54.27 3hxt s MET 90 Cb -0.15 -0.05 -0.06 0.00 -1.53 0.00 0.00 34.83 33.04 3hxt s MET 90 CO 0.10 -0.01 -0.02 -0.51 -2.03 0.00 0.00 175.02 172.54 3hxt s ASP 91 N -1.63 4.03 -0.23 -1.18 1.01 -0.59 -4.91 116.67 113.18 3hxt s ASP 91 Ca -0.12 -1.06 -0.06 0.00 0.71 0.00 0.00 52.55 52.03 3hxt s ASP 91 Cb -0.09 -0.47 -0.02 0.00 1.01 0.00 0.00 42.92 43.35 3hxt s ASP 91 CO -0.01 -0.22 0.03 -0.04 0.21 0.00 0.00 175.17 175.14 3hxt s MET 92 N -3.68 3.58 0.00 8.23 -1.94 -1.26 -0.43 119.30 123.80 3hxt s MET 92 Ca 0.34 -0.52 0.05 0.00 -1.71 0.00 0.00 55.69 53.85 3hxt s MET 92 Cb 0.01 -3.21 -0.03 0.00 2.01 0.00 0.00 34.83 33.61 3hxt s MET 92 CO 0.18 -0.16 -0.14 0.14 -0.01 0.00 0.00 175.02 175.03 3hxt s VAL 93 N 1.48 3.09 0.05 -6.03 -7.23 0.42 -0.71 120.40 111.47 3hxt s VAL 93 Ca 0.06 -0.94 -0.30 0.00 -1.81 0.00 0.00 61.98 58.99 3hxt s VAL 93 Cb -0.15 -2.28 -0.05 0.00 0.56 0.00 0.00 36.38 34.46 3hxt s VAL 93 CO 0.02 0.43 1.20 -0.60 -0.31 0.00 0.00 175.10 175.83 3hxt s ARG 94 N -1.21 4.43 0.12 4.82 3.52 -0.22 -0.62 118.95 129.78 3hxt s ARG 94 Ca 0.14 1.75 0.07 0.00 -0.13 0.00 0.00 55.73 57.56 3hxt s ARG 94 Cb -0.11 -3.37 -0.04 0.00 -1.56 0.00 0.00 34.95 29.87 3hxt s ARG 94 CO 0.04 -0.27 -0.06 0.96 -0.81 0.00 0.00 175.30 175.16 3hxt s ILE 95 N 1.19 3.58 -0.70 4.11 -4.36 -0.64 -4.78 121.20 119.60 3hxt s ILE 95 Ca 0.58 -1.26 0.15 0.00 -0.26 0.00 0.00 60.65 59.87 3hxt s ILE 95 Cb -0.29 -2.71 -0.17 0.00 1.25 0.00 0.00 42.46 40.54 3hxt s ILE 95 CO 0.28 0.06 0.63 -0.62 0.24 0.00 0.00 174.94 175.53 3hxt n GLU 96 N 0.47 1.98 -3.47 0.37 -0.58 -1.26 -4.44 120.64 113.71 3hxt n GLU 96 Ca -0.12 -0.00 -0.10 0.00 -0.42 0.00 0.00 57.16 56.52 3hxt n GLU 96 Cb 0.53 -1.22 -0.02 0.00 -0.57 0.00 0.00 31.44 30.16 3hxt n GLU 96 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 3hxt s SER 97 N -2.46 -0.45 0.36 1.62 1.04 -1.26 -5.04 113.70 107.52 3hxt s SER 97 Ca 0.05 0.03 0.05 0.00 0.48 0.00 0.00 55.95 56.56 3hxt s SER 97 Cb 0.11 0.47 0.68 0.00 0.10 0.00 0.00 66.02 67.38 3hxt s SER 97 CO 0.62 -0.74 1.92 -0.65 0.98 0.00 0.00 173.24 175.37 3hxt h PRO 98 N 2.04 0.52 0.00 4.02 0.11 -1.95 -3.03 132.00 133.71 3hxt h PRO 98 Ca -0.27 -0.09 -0.07 0.00 0.11 0.00 0.00 66.00 65.69 3hxt h PRO 98 Cb 1.26 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.28 3hxt h PRO 98 CO 0.34 0.49 -0.31 0.93 -0.21 0.00 0.00 178.00 179.24 3hxt h GLU 99 N 0.51 0.00 -0.89 1.05 3.07 -2.01 -2.58 114.58 113.73 3hxt h GLU 99 Ca 0.12 0.00 0.11 0.00 -0.50 0.00 0.00 59.36 59.09 3hxt h GLU 99 Cb 0.23 0.00 -0.07 0.00 -0.84 0.00 0.00 28.75 28.07 3hxt h GLU 99 CO -0.00 0.31 0.57 1.49 -1.40 0.00 0.00 179.01 179.99 3hxt h GLU 100 N 0.00 0.81 -0.91 2.33 4.81 -1.93 -2.77 114.58 116.92 3hxt h GLU 100 Ca -0.00 -0.05 0.13 0.00 -0.13 0.00 0.00 59.36 59.31 3hxt h GLU 100 Cb 0.58 -0.18 -0.07 0.00 0.63 0.00 0.00 28.75 29.70 3hxt h GLU 100 CO 0.04 0.54 0.58 0.82 -0.73 0.00 0.00 179.01 180.26 3hxt h ILE 101 N 0.83 0.88 0.00 2.32 2.04 -1.60 -0.99 117.51 121.00 3hxt h ILE 101 Ca 0.42 -0.27 -0.01 0.00 1.00 0.00 0.00 64.86 66.01 3hxt h ILE 101 Cb 0.49 0.02 -0.00 0.00 -0.74 0.00 0.00 36.82 36.59 3hxt h ILE 101 CO -0.19 0.14 -0.03 0.28 0.00 0.00 0.00 178.15 178.36 3hxt h SER 102 N 0.79 0.00 0.22 1.72 0.02 -1.65 -2.81 113.55 111.85 3hxt h SER 102 Ca 0.45 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.40 3hxt h SER 102 Cb 0.60 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.14 3hxt h SER 102 CO -0.21 0.03 -0.85 0.18 -1.14 0.00 0.00 176.83 174.85 3hxt n LEU 103 N -3.22 0.76 -4.77 5.07 4.77 -0.38 -4.98 117.00 114.26 3hxt n LEU 103 Ca -0.01 -0.26 -0.36 0.00 -0.03 0.00 0.00 56.01 55.34 3hxt n LEU 103 Cb 0.21 -0.10 0.01 0.00 -2.33 0.00 0.00 43.42 41.20 3hxt n LEU 103 CO 0.25 0.18 0.83 -0.76 -1.33 0.00 0.00 177.39 176.57 3hxt s LEU 104 N -3.13 3.86 0.82 2.23 1.43 -1.06 -5.02 118.68 117.81 3hxt s LEU 104 Ca 0.08 2.33 -0.10 0.00 -1.03 0.00 0.00 54.13 55.41 3hxt s LEU 104 Cb 0.16 -4.40 0.09 0.00 0.03 0.00 0.00 46.19 42.07 3hxt s LEU 104 CO 0.80 -1.18 1.11 -2.16 0.23 0.00 0.00 176.35 175.15 3hxt s PRO 105 N -2.99 1.84 0.22 1.29 0.04 -1.26 -4.82 135.00 129.31 3hxt s PRO 105 Ca 0.69 1.30 0.11 0.00 0.04 0.00 0.00 61.00 63.14 3hxt s PRO 105 Cb -0.29 -1.84 -0.05 0.00 0.04 0.00 0.00 34.50 32.37 3hxt s PRO 105 CO 0.33 -1.98 -0.18 0.15 0.04 0.00 0.00 177.00 175.36 3hxt s LYS 106 N -4.82 1.74 0.77 4.56 1.02 -1.26 -1.86 119.74 119.88 3hxt s LYS 106 Ca 0.63 -1.53 -0.05 0.00 0.02 0.00 0.00 55.97 55.04 3hxt s LYS 106 Cb -0.19 -1.92 0.14 0.00 -0.52 0.00 0.00 37.83 35.34 3hxt s LYS 106 CO 0.57 0.39 1.07 0.95 -0.92 0.00 0.00 175.35 177.40 3hxt s THR 107 N -1.96 2.14 -0.82 2.17 -4.23 0.08 -4.88 115.64 108.13 3hxt s THR 107 Ca 0.25 -0.43 0.06 0.00 -1.18 0.00 0.00 61.69 60.39 3hxt s THR 107 Cb -0.07 -2.71 0.06 0.00 1.34 0.00 0.00 72.50 71.12 3hxt s THR 107 CO 0.13 0.00 1.18 -1.54 -0.54 0.00 0.00 174.62 173.85 3hxt n SER 108 N -3.05 0.13 -0.63 3.99 3.41 -1.26 -0.16 113.62 116.05 3hxt n SER 108 Ca 0.14 0.56 0.12 0.00 -0.26 0.00 0.00 58.87 59.43 3hxt n SER 108 Cb 0.60 -0.58 0.38 0.00 -0.26 0.00 0.00 64.21 64.36 3hxt n SER 108 CO 0.00 0.00 0.00 0.79 -0.16 0.00 0.00 175.04 175.67 3hxt n TRP 109 N -1.67 0.16 -2.55 7.33 7.02 -1.26 -4.93 117.44 121.54 3hxt n TRP 109 Ca -0.00 -0.08 -0.21 0.00 -1.02 0.00 0.00 57.50 56.19 3hxt n TRP 109 Cb 0.02 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 28.91 3hxt n TRP 109 CO 0.00 0.00 0.00 0.09 -2.02 0.00 0.00 177.69 175.76 3hxt n ASN 110 N 0.50 -5.88 -4.56 -0.99 3.02 0.78 -5.02 115.26 103.11 3hxt n ASN 110 Ca 0.17 -0.09 -0.34 0.00 -0.03 0.00 0.00 54.58 54.29 3hxt n ASN 110 Cb 0.39 -4.85 -0.11 0.00 -0.61 0.00 0.00 39.78 34.60 3hxt n ASN 110 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3hxt s ILE 111 N -3.06 4.14 0.29 2.41 -1.09 -1.26 -4.82 121.20 117.81 3hxt s ILE 111 Ca 0.08 -0.28 -0.30 0.00 -2.23 0.00 0.00 60.65 57.93 3hxt s ILE 111 Cb -0.03 -2.81 -0.11 0.00 -1.58 0.00 0.00 42.46 37.93 3hxt s ILE 111 CO 0.10 0.51 1.47 -2.84 -1.23 0.00 0.00 174.94 172.94 3hxt s PRO 112 N 0.15 4.22 -0.07 2.79 0.02 -1.26 -0.74 135.00 140.11 3hxt s PRO 112 Ca 0.00 2.41 -0.26 0.00 0.02 0.00 0.00 61.00 63.17 3hxt s PRO 112 Cb -0.13 -3.06 0.06 0.00 0.02 0.00 0.00 34.50 31.39 3hxt s PRO 112 CO 0.02 -0.46 0.60 1.14 -0.33 0.00 0.00 177.00 177.97 3hxt s GLN 113 N -0.87 0.93 0.43 5.54 -2.07 -0.78 -4.92 119.66 117.92 3hxt s GLN 113 Ca 0.58 0.26 -0.26 0.00 -1.82 0.00 0.00 55.36 54.12 3hxt s GLN 113 Cb -0.44 0.44 -0.09 0.00 -1.09 0.00 0.00 33.01 31.82 3hxt s GLN 113 CO 0.49 -0.26 1.42 -2.30 -1.32 0.00 0.00 175.29 173.31 3hxt n PRO 114 N 1.26 2.30 -1.29 9.60 -0.02 -1.26 -4.01 135.00 141.57 3hxt n PRO 114 Ca -0.19 0.82 -0.30 0.00 -2.02 0.00 0.00 63.50 61.81 3hxt n PRO 114 Cb 0.57 -2.59 0.23 0.00 -0.02 0.00 0.00 33.50 31.69 3hxt n PRO 114 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 3hxt s GLY 115 N -0.39 1.64 0.30 -1.23 0.00 -1.26 -4.93 107.32 101.44 3hxt s GLY 115 Ca 0.59 -1.06 -0.02 0.00 0.00 0.00 0.00 44.72 44.23 3hxt s GLY 115 CO 0.59 -0.18 1.95 0.83 0.00 0.00 0.00 173.10 176.29 3hxt h GLU 116 N -2.40 1.06 -0.03 2.90 5.08 -2.02 -2.63 114.58 116.54 3hxt h GLU 116 Ca -0.44 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 57.84 3hxt h GLU 116 Cb 1.27 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 30.29 3hxt h GLU 116 CO 0.33 0.73 0.00 0.41 -1.00 0.00 0.00 179.01 179.48 3hxt n GLY 117 N -1.34 -0.08 3.50 -3.84 0.00 -1.26 -4.83 105.19 97.34 3hxt n GLY 117 Ca 0.09 -0.42 -0.43 0.00 0.00 0.00 0.00 46.02 45.26 3hxt n GLY 117 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3hxt s ASP 118 N -1.96 6.29 -0.04 1.61 -1.08 -0.99 -5.00 116.67 115.50 3hxt s ASP 118 Ca 0.38 -0.51 -0.30 0.00 -0.52 0.00 0.00 52.55 51.60 3hxt s ASP 118 Cb 0.21 -2.43 -0.05 0.00 -1.46 0.00 0.00 42.92 39.19 3hxt s ASP 118 CO 0.33 -1.28 1.41 -0.69 0.52 0.00 0.00 175.17 175.46 3hxt s VAL 119 N 3.98 3.82 0.04 1.11 1.01 -1.26 -4.82 120.40 124.28 3hxt s VAL 119 Ca 0.28 1.14 0.06 0.00 0.00 0.00 0.00 61.98 63.46 3hxt s VAL 119 Cb -0.14 -3.73 -0.02 0.00 0.00 0.00 0.00 36.38 32.49 3hxt s VAL 119 CO 0.17 -0.04 -0.17 -0.13 0.00 0.00 0.00 175.10 174.93 3hxt s ARG 120 N 2.87 1.12 -0.11 2.72 1.81 -1.26 -5.10 118.95 121.00 3hxt s ARG 120 Ca 0.63 -0.85 -0.29 0.00 -1.72 0.00 0.00 55.73 53.50 3hxt s ARG 120 Cb -0.30 -1.18 -0.04 0.00 -0.45 0.00 0.00 34.95 32.98 3hxt s ARG 120 CO 0.25 0.30 1.62 -2.00 -0.68 0.00 0.00 175.30 174.78 3hxt s GLU 121 N -1.20 4.06 -0.06 3.54 2.12 -1.26 -4.93 118.70 120.97 3hxt s GLU 121 Ca 0.04 1.99 -0.19 0.00 0.36 0.00 0.00 54.97 57.17 3hxt s GLU 121 Cb -0.08 -3.99 -0.05 0.00 0.26 0.00 0.00 34.13 30.28 3hxt s GLU 121 CO 0.02 -0.98 0.54 -1.21 -0.54 0.00 0.00 175.26 173.09 3hxt s GLU 122 N 4.20 4.31 0.32 4.30 2.02 -1.26 -1.06 118.70 131.53 3hxt s GLU 122 Ca 0.72 0.60 0.10 0.00 0.02 0.00 0.00 54.97 56.40 3hxt s GLU 122 Cb -0.30 -3.39 0.93 0.00 0.10 0.00 0.00 34.13 31.47 3hxt s GLU 122 CO 0.28 0.26 1.69 0.00 0.02 0.00 0.00 175.26 177.51 3hxt h ALA 123 N 6.21 1.75 0.00 5.21 0.00 -1.27 -0.68 119.26 130.48 3hxt h ALA 123 Ca -0.43 0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.64 3hxt h ALA 123 Cb 1.19 0.12 0.00 0.00 0.00 0.00 0.00 17.79 19.10 3hxt h ALA 123 CO 0.72 -0.42 0.00 1.28 0.00 0.00 0.00 179.25 180.83 3hxt n LEU 124 N -5.01 0.00 0.13 0.00 4.77 -1.26 -1.08 117.00 114.55 3hxt n LEU 124 Ca 0.28 0.50 0.12 0.00 -0.03 0.00 0.00 56.01 56.88 3hxt n LEU 124 Cb 0.82 -0.50 0.25 0.00 -2.33 0.00 0.00 43.42 41.67 3hxt n LEU 124 CO 0.12 -0.12 0.68 0.77 -1.33 0.00 0.00 177.39 177.51 3hxt h SER 125 N 0.00 0.00 0.00 -1.43 4.64 -1.52 -3.39 113.55 111.85 3hxt h SER 125 Ca 0.00 -0.04 -0.09 0.00 -0.47 0.00 0.00 61.79 61.19 3hxt h SER 125 Cb 0.38 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 62.27 3hxt h SER 125 CO 0.00 0.02 -0.73 0.35 -0.87 0.00 0.00 176.83 175.60 3hxt n THR 126 N -2.52 0.68 0.00 2.95 -2.24 -1.05 -4.99 114.28 107.11 3hxt n THR 126 Ca 0.04 -1.46 0.00 0.00 -2.27 0.00 0.00 64.05 60.36 3hxt n THR 126 Cb 0.47 0.52 0.00 0.00 -2.10 0.00 0.00 70.33 69.22 3hxt n THR 126 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3hxt n GLY 127 N -0.13 1.32 5.12 3.38 0.00 -1.18 -5.05 105.19 108.64 3hxt n GLY 127 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 3hxt n GLY 127 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hxt n GLY 128 N 0.00 -0.49 2.97 -0.02 0.00 -0.24 -4.87 105.19 102.53 3hxt n GLY 128 Ca 0.00 -1.33 -0.15 0.00 0.00 0.00 0.00 46.02 44.53 3hxt n GLY 128 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3hxt s LEU 129 N 0.00 2.05 0.05 0.99 1.43 -1.26 -4.76 118.68 117.19 3hxt s LEU 129 Ca 0.00 -0.17 -0.10 0.00 -1.03 0.00 0.00 54.13 52.83 3hxt s LEU 129 Cb 0.00 -0.24 -0.32 0.00 0.03 0.00 0.00 46.19 45.65 3hxt s LEU 129 CO 0.00 0.02 1.07 0.44 0.23 0.00 0.00 176.35 178.11 3hxt h ASP 130 N 5.75 0.64 -3.33 2.29 3.32 -1.00 -3.36 116.42 120.73 3hxt h ASP 130 Ca -0.29 -0.68 -0.16 0.00 0.02 0.00 0.00 57.03 55.92 3hxt h ASP 130 Cb 1.19 -0.21 -0.28 0.00 0.22 0.00 0.00 39.33 40.26 3hxt h ASP 130 CO 0.49 1.53 -0.40 -0.22 -1.72 0.00 0.00 179.24 178.92 3hxt s LEU 131 N -7.37 0.24 -0.18 1.55 2.96 -1.11 -0.42 118.68 114.34 3hxt s LEU 131 Ca -0.06 0.68 0.01 0.00 -0.22 0.00 0.00 54.13 54.54 3hxt s LEU 131 Cb 0.06 1.00 0.02 0.00 0.50 0.00 0.00 46.19 47.77 3hxt s LEU 131 CO 0.92 -0.17 -0.18 -0.63 -1.32 0.00 0.00 176.35 174.96 3hxt s ILE 132 N 1.24 2.00 -0.12 6.68 1.01 0.16 -1.07 121.20 131.10 3hxt s ILE 132 Ca -0.09 -0.96 -0.29 0.00 0.00 0.00 0.00 60.65 59.30 3hxt s ILE 132 Cb -0.09 -1.84 -0.02 0.00 0.01 0.00 0.00 42.46 40.51 3hxt s ILE 132 CO -0.10 0.47 1.29 -0.36 0.00 0.00 0.00 174.94 176.25 3hxt s PHE 133 N 1.30 2.84 -0.37 3.97 0.08 -0.30 -1.34 117.98 124.16 3hxt s PHE 133 Ca 0.04 0.96 -0.14 0.00 0.12 0.00 0.00 56.93 57.91 3hxt s PHE 133 Cb -0.14 -3.53 -0.00 0.00 -0.57 0.00 0.00 43.02 38.78 3hxt s PHE 133 CO -0.12 -1.86 0.29 -1.64 -0.10 0.00 0.00 175.22 171.79 3hxt s MET 134 N 3.21 3.31 0.72 0.44 -1.94 0.13 -4.53 119.30 120.64 3hxt s MET 134 Ca 0.57 -0.75 -0.11 0.00 -1.71 0.00 0.00 55.69 53.69 3hxt s MET 134 Cb -0.24 -3.87 0.02 0.00 2.01 0.00 0.00 34.83 32.75 3hxt s MET 134 CO 0.18 -0.58 1.10 -1.25 -0.01 0.00 0.00 175.02 174.46 3hxt s PRO 135 N 1.78 2.75 0.00 2.03 0.04 -1.26 -3.72 135.00 136.62 3hxt s PRO 135 Ca 0.07 0.48 0.00 0.00 0.04 0.00 0.00 61.00 61.58 3hxt s PRO 135 Cb -0.18 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.35 3hxt s PRO 135 CO 0.11 -1.11 0.00 0.41 0.04 0.00 0.00 177.00 176.44 3hxt n GLY 136 N -2.91 0.50 0.14 0.56 0.00 -1.26 -4.90 105.19 97.32 3hxt n GLY 136 Ca 0.07 -0.80 -0.22 0.00 0.00 0.00 0.00 46.02 45.07 3hxt n GLY 136 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3hxt h LEU 137 N 0.00 0.69 -7.59 0.99 3.38 -0.52 -3.48 115.31 108.78 3hxt h LEU 137 Ca 0.00 -0.79 -0.08 0.00 0.09 0.00 0.00 57.88 57.10 3hxt h LEU 137 Cb 0.00 -0.23 -0.15 0.00 0.09 0.00 0.00 40.66 40.37 3hxt h LEU 137 CO 0.00 1.63 -0.24 -0.83 0.09 0.00 0.00 178.44 179.09 3hxt s GLY 138 N -4.72 -0.10 -0.02 0.83 0.00 -0.96 -4.76 107.32 97.59 3hxt s GLY 138 Ca -0.09 -0.18 -0.08 0.00 0.00 0.00 0.00 44.72 44.37 3hxt s GLY 138 CO 0.91 -0.40 0.18 -1.36 0.00 0.00 0.00 173.10 172.44 3hxt s PHE 139 N -3.19 -0.07 0.53 1.90 0.08 -0.60 -0.20 117.98 116.43 3hxt s PHE 139 Ca -0.00 0.13 0.08 0.00 0.12 0.00 0.00 56.93 57.25 3hxt s PHE 139 Cb 0.01 0.01 0.05 0.00 -0.57 0.00 0.00 43.02 42.52 3hxt s PHE 139 CO -0.07 -0.25 0.59 0.16 -0.10 0.00 0.00 175.22 175.55 3hxt s ASP 140 N -0.93 4.98 0.00 1.36 1.47 -0.77 -0.50 116.67 122.28 3hxt s ASP 140 Ca -0.10 -0.94 0.19 0.00 1.18 0.00 0.00 52.55 52.88 3hxt s ASP 140 Cb -0.05 0.15 0.94 0.00 -0.34 0.00 0.00 42.92 43.62 3hxt s ASP 140 CO 0.02 -1.13 1.59 0.29 0.68 0.00 0.00 175.17 176.61 3hxt n LYS 141 N -1.96 0.24 -0.03 2.11 5.02 -1.26 -2.09 118.16 120.18 3hxt n LYS 141 Ca 0.08 0.12 0.13 0.00 -2.02 0.00 0.00 58.31 56.61 3hxt n LYS 141 Cb 0.62 -1.50 0.41 0.00 -0.02 0.00 0.00 35.03 34.54 3hxt n LYS 141 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3hxt n HIS 142 N -1.31 0.08 -0.88 2.13 8.25 -1.26 -4.95 115.22 117.28 3hxt n HIS 142 Ca 0.08 -0.04 0.00 0.00 -0.26 0.00 0.00 57.72 57.50 3hxt n HIS 142 Cb 0.16 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.27 3hxt n HIS 142 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3hxt n GLY 143 N 1.21 0.64 3.75 -1.41 0.00 -0.89 -4.80 105.19 103.69 3hxt n GLY 143 Ca 0.18 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 3hxt n GLY 143 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3hxt s ASN 144 N -2.20 6.80 -0.05 1.61 0.02 -1.26 -0.32 114.94 119.53 3hxt s ASN 144 Ca 0.00 2.55 0.06 0.00 -1.02 0.00 0.00 52.86 54.46 3hxt s ASN 144 Cb 0.00 -2.62 -0.01 0.00 0.02 0.00 0.00 41.25 38.63 3hxt s ASN 144 CO 0.00 -0.57 -0.24 -0.60 0.02 0.00 0.00 177.10 175.70 3hxt s ARG 145 N -0.65 2.51 -0.35 -0.60 3.52 -1.26 -1.84 118.95 120.28 3hxt s ARG 145 Ca 0.55 -0.89 -0.07 0.00 -0.13 0.00 0.00 55.73 55.19 3hxt s ARG 145 Cb -0.39 -2.17 0.04 0.00 -1.56 0.00 0.00 34.95 30.87 3hxt s ARG 145 CO 0.43 0.41 0.13 -1.17 -0.81 0.00 0.00 175.30 174.30 3hxt s LEU 146 N -0.24 4.46 0.00 -0.88 2.96 0.73 -5.00 118.68 120.70 3hxt s LEU 146 Ca -0.01 -1.18 -0.01 0.00 -0.22 0.00 0.00 54.13 52.71 3hxt s LEU 146 Cb -0.13 -1.89 0.03 0.00 0.50 0.00 0.00 46.19 44.69 3hxt s LEU 146 CO 0.03 -0.36 0.17 0.61 -1.32 0.00 0.00 176.35 175.49 3hxt n GLY 147 N 4.83 0.22 0.00 7.98 0.00 -1.26 0.19 105.19 117.15 3hxt n GLY 147 Ca -0.12 -1.89 0.12 0.00 0.00 0.00 0.00 46.02 44.14 3hxt n GLY 147 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3hxt n ARG 148 N -1.34 0.09 0.00 1.61 1.74 -1.26 -4.64 116.66 112.87 3hxt n ARG 148 Ca 0.03 0.06 0.00 0.00 -0.77 0.00 0.00 57.85 57.16 3hxt n ARG 148 Cb 0.09 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.03 3hxt n ARG 148 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3hxt n GLY 149 N 1.07 1.98 0.09 -0.13 0.00 -1.26 -4.99 105.19 101.95 3hxt n GLY 149 Ca 0.08 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.22 3hxt n GLY 149 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3hxt h LYS 150 N 0.00 0.00 -1.97 1.61 1.57 -2.00 -3.48 116.57 112.30 3hxt h LYS 150 Ca 0.00 0.00 -0.37 0.00 -1.87 0.00 0.00 60.65 58.41 3hxt h LYS 150 Cb 0.00 0.00 -0.07 0.00 0.08 0.00 0.00 32.23 32.24 3hxt h LYS 150 CO 0.00 0.00 -0.42 0.41 -0.57 0.00 0.00 179.45 178.87 3hxt n GLY 151 N 1.31 0.43 0.17 3.86 0.00 -1.26 -4.68 105.19 105.02 3hxt n GLY 151 Ca 0.04 -0.12 -0.11 0.00 0.00 0.00 0.00 46.02 45.83 3hxt n GLY 151 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 3hxt h TYR 152 N 0.00 -0.33 -0.40 1.61 -1.99 -1.94 -2.76 116.97 111.16 3hxt h TYR 152 Ca -0.41 0.01 -0.08 0.00 2.00 0.00 0.00 58.73 60.24 3hxt h TYR 152 Cb 1.28 0.14 -0.02 0.00 2.00 0.00 0.00 36.73 40.13 3hxt h TYR 152 CO 0.50 -0.19 -0.08 1.88 -0.00 0.00 0.00 178.16 180.26 3hxt h TYR 153 N -0.23 0.74 -0.11 4.88 -1.99 -1.92 -0.14 116.97 118.19 3hxt h TYR 153 Ca 0.04 -0.12 -0.00 0.00 2.00 0.00 0.00 58.73 60.65 3hxt h TYR 153 Cb 0.27 -0.20 -0.01 0.00 2.00 0.00 0.00 36.73 38.80 3hxt h TYR 153 CO -0.17 0.74 0.07 -0.44 -0.00 0.00 0.00 178.16 178.36 3hxt h ASP 154 N 0.63 0.13 -0.54 3.88 3.32 -1.95 -0.87 116.42 121.01 3hxt h ASP 154 Ca 0.12 -0.03 -0.08 0.00 0.02 0.00 0.00 57.03 57.05 3hxt h ASP 154 Cb 0.51 -0.03 -0.02 0.00 0.22 0.00 0.00 39.33 40.01 3hxt h ASP 154 CO 0.03 0.12 0.04 0.00 -1.72 0.00 0.00 179.24 177.72 3hxt h ALA 155 N 1.01 0.99 -0.15 3.45 0.00 -1.29 -2.88 119.26 120.39 3hxt h ALA 155 Ca 0.04 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 3hxt h ALA 155 Cb 0.02 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 3hxt h ALA 155 CO -0.01 0.63 0.08 -0.92 0.00 0.00 0.00 179.25 179.03 3hxt h TYR 156 N 0.90 0.21 -0.95 0.00 3.20 -0.77 -2.64 116.97 116.92 3hxt h TYR 156 Ca 0.17 -0.01 0.11 0.00 3.14 0.00 0.00 58.73 62.15 3hxt h TYR 156 Cb 0.46 -0.07 -0.08 0.00 1.54 0.00 0.00 36.73 38.58 3hxt h TYR 156 CO 0.03 0.21 0.58 -0.07 -1.64 0.00 0.00 178.16 177.27 3hxt h LEU 157 N 0.14 0.84 -1.25 2.82 3.38 -1.07 -1.60 115.31 118.58 3hxt h LEU 157 Ca 0.05 0.05 -0.03 0.00 0.09 0.00 0.00 57.88 58.04 3hxt h LEU 157 Cb 0.07 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 3hxt h LEU 157 CO -0.01 0.45 0.18 0.11 0.09 0.00 0.00 178.44 179.26 3hxt h LYS 158 N 0.93 0.70 -0.41 1.13 1.57 -1.32 -1.86 116.57 117.30 3hxt h LYS 158 Ca 0.47 -0.10 -0.10 0.00 -1.87 0.00 0.00 60.65 59.05 3hxt h LYS 158 Cb 0.46 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.63 3hxt h LYS 158 CO -0.27 0.59 -0.13 0.00 -0.57 0.00 0.00 179.45 179.07 3hxt h ARG 159 N 0.69 0.75 -0.46 3.15 3.08 -0.96 -3.14 114.38 117.49 3hxt h ARG 159 Ca 0.17 -0.25 -0.01 0.00 0.07 0.00 0.00 59.98 59.95 3hxt h ARG 159 Cb 0.16 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.13 3hxt h ARG 159 CO -0.01 0.85 0.23 0.00 -1.07 0.00 0.00 179.97 179.96 3hxt h LEU 161 N 0.63 0.12 -0.08 0.00 4.07 -1.43 -1.96 115.31 116.67 3hxt h LEU 161 Ca 0.16 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.12 3hxt h LEU 161 Cb 0.04 -0.02 0.00 0.00 1.08 0.00 0.00 40.66 41.76 3hxt h LEU 161 CO -0.02 0.08 -0.00 0.00 -1.08 0.00 0.00 178.44 177.41 3hxt n GLN 162 N -4.45 1.03 0.00 1.13 6.02 -0.50 -3.84 117.38 116.77 3hxt n GLN 162 Ca 0.07 -0.08 0.00 0.00 -0.01 0.00 0.00 57.00 56.98 3hxt n GLN 162 Cb 0.41 -1.50 0.00 0.00 1.02 0.00 0.00 30.24 30.17 3hxt n GLN 162 CO 0.00 0.00 0.00 0.72 -1.01 0.00 0.00 177.06 176.77 3hxt n HIS 163 N -0.92 0.00 -4.29 1.08 8.25 -0.77 -5.04 115.22 113.52 3hxt n HIS 163 Ca 0.23 0.00 -0.20 0.00 -0.26 0.00 0.00 57.72 57.49 3hxt n HIS 163 Cb 0.14 0.00 -0.16 0.00 1.12 0.00 0.00 29.99 31.09 3hxt n HIS 163 CO 0.00 0.00 0.00 -0.65 0.64 0.00 0.00 176.34 176.33 3hxt s GLN 164 N -0.79 0.93 0.18 -0.41 -0.21 -0.98 -4.84 119.66 113.53 3hxt s GLN 164 Ca 0.00 -0.21 -0.11 0.00 0.02 0.00 0.00 55.36 55.05 3hxt s GLN 164 Cb 0.00 -0.87 0.08 0.00 1.00 0.00 0.00 33.01 33.21 3hxt s GLN 164 CO 0.00 0.02 1.71 0.93 -2.12 0.00 0.00 175.29 175.83 3hxt h GLU 165 N 6.76 0.95 -5.20 2.91 3.07 -1.89 -3.42 114.58 117.75 3hxt h GLU 165 Ca -0.35 -0.20 -0.64 0.00 -0.50 0.00 0.00 59.36 57.67 3hxt h GLU 165 Cb 1.17 -0.14 -0.22 0.00 -0.84 0.00 0.00 28.75 28.72 3hxt h GLU 165 CO 0.48 0.83 -0.66 0.14 -1.40 0.00 0.00 179.01 178.41 3hxt s VAL 166 N -5.43 3.99 0.65 3.13 -7.23 -1.26 -5.10 120.40 109.14 3hxt s VAL 166 Ca -0.13 -0.31 -0.17 0.00 -1.81 0.00 0.00 61.98 59.56 3hxt s VAL 166 Cb 0.13 -2.78 -0.01 0.00 0.56 0.00 0.00 36.38 34.28 3hxt s VAL 166 CO 0.81 0.46 1.23 -1.59 -0.31 0.00 0.00 175.10 175.70 3hxt s LYS 167 N 0.70 2.62 0.48 4.82 -2.85 -1.26 -4.96 119.74 119.28 3hxt s LYS 167 Ca -0.01 1.88 -0.23 0.00 -1.00 0.00 0.00 55.97 56.61 3hxt s LYS 167 Cb -0.14 -1.88 -0.07 0.00 -2.06 0.00 0.00 37.83 33.68 3hxt s LYS 167 CO 0.02 -1.50 1.28 -2.14 0.10 0.00 0.00 175.35 173.11 3hxt s PRO 168 N -3.51 3.59 0.23 1.78 0.02 -1.26 -4.97 135.00 130.87 3hxt s PRO 168 Ca 0.78 2.06 -0.30 0.00 0.02 0.00 0.00 61.00 63.57 3hxt s PRO 168 Cb -0.32 -2.45 -0.09 0.00 0.02 0.00 0.00 34.50 31.65 3hxt s PRO 168 CO 0.38 -0.78 1.31 -0.47 -0.33 0.00 0.00 177.00 177.12 3hxt s TYR 169 N -1.37 3.22 -0.20 6.54 5.04 0.44 -4.86 117.35 126.16 3hxt s TYR 169 Ca 0.65 1.27 -0.02 0.00 -2.44 0.00 0.00 57.07 56.53 3hxt s TYR 169 Cb -0.36 -3.61 0.00 0.00 0.35 0.00 0.00 41.96 38.34 3hxt s TYR 169 CO 0.44 -1.86 -0.11 0.95 -1.34 0.00 0.00 175.55 173.63 3hxt s THR 170 N -0.20 2.84 -0.22 4.34 -4.23 -1.26 -0.66 115.64 116.25 3hxt s THR 170 Ca 0.55 -0.68 0.02 0.00 -1.18 0.00 0.00 61.69 60.40 3hxt s THR 170 Cb -0.37 -2.26 0.05 0.00 1.34 0.00 0.00 72.50 71.26 3hxt s THR 170 CO 0.41 0.47 -0.11 -0.22 -0.54 0.00 0.00 174.62 174.64 3hxt s LEU 171 N 1.36 2.72 0.11 4.79 2.96 -0.45 -1.80 118.68 128.37 3hxt s LEU 171 Ca 0.05 -1.09 -0.17 0.00 -0.22 0.00 0.00 54.13 52.69 3hxt s LEU 171 Cb -0.14 -1.36 -0.07 0.00 0.50 0.00 0.00 46.19 45.12 3hxt s LEU 171 CO -0.07 -0.16 0.57 0.00 -1.32 0.00 0.00 176.35 175.38 3hxt s ALA 172 N 1.28 3.57 -0.23 5.97 0.00 -0.04 -0.69 121.76 131.62 3hxt s ALA 172 Ca -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 51.96 51.90 3hxt s ALA 172 Cb -0.18 -2.60 0.03 0.00 0.00 0.00 0.00 23.12 20.37 3hxt s ALA 172 CO -0.07 0.42 -0.12 -0.51 0.00 0.00 0.00 175.76 175.47 3hxt s LEU 173 N -1.50 2.93 0.03 0.00 1.43 -1.24 -0.52 118.68 119.80 3hxt s LEU 173 Ca 0.33 -0.96 0.06 0.00 -1.03 0.00 0.00 54.13 52.53 3hxt s LEU 173 Cb -0.17 -1.57 -0.02 0.00 0.03 0.00 0.00 46.19 44.45 3hxt s LEU 173 CO 0.19 -0.11 -0.17 0.00 0.23 0.00 0.00 176.35 176.49 3hxt s ALA 174 N 1.25 1.43 0.59 4.21 0.00 -0.36 -4.63 121.76 124.24 3hxt s ALA 174 Ca -0.01 -0.87 -0.18 0.00 0.00 0.00 0.00 51.96 50.90 3hxt s ALA 174 Cb -0.16 -0.28 -0.04 0.00 0.00 0.00 0.00 23.12 22.64 3hxt s ALA 174 CO -0.07 0.31 1.12 -0.06 0.00 0.00 0.00 175.76 177.06 3hxt s PHE 175 N -0.70 2.65 0.34 0.00 0.08 -1.26 -4.37 117.98 114.72 3hxt s PHE 175 Ca 0.05 1.55 0.12 0.00 0.12 0.00 0.00 56.93 58.77 3hxt s PHE 175 Cb -0.08 -3.24 0.96 0.00 -0.57 0.00 0.00 43.02 40.09 3hxt s PHE 175 CO 0.01 -1.61 1.73 0.87 -0.10 0.00 0.00 175.22 176.11 3hxt h LYS 176 N 0.76 0.50 0.00 0.44 1.57 -1.93 0.49 116.57 118.39 3hxt h LYS 176 Ca -0.49 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.26 3hxt h LYS 176 Cb 1.26 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 33.45 3hxt h LYS 176 CO 0.56 0.33 0.00 0.93 -0.57 0.00 0.00 179.45 180.70 3hxt h GLU 177 N 0.51 0.00 -0.00 3.15 3.07 -1.98 -2.80 114.58 116.53 3hxt h GLU 177 Ca 0.65 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.51 3hxt h GLU 177 Cb 1.35 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.26 3hxt h GLU 177 CO -0.46 0.00 -0.52 1.04 -1.40 0.00 0.00 179.01 177.67 3hxt n GLN 178 N -2.80 0.19 -2.61 2.33 6.02 0.16 -4.87 117.38 115.79 3hxt n GLN 178 Ca -0.01 -0.12 -0.43 0.00 -0.01 0.00 0.00 57.00 56.43 3hxt n GLN 178 Cb 0.15 -1.50 -0.02 0.00 1.02 0.00 0.00 30.24 29.89 3hxt n GLN 178 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3hxt s ILE 179 N -2.89 4.61 0.21 5.09 -1.09 -1.06 -1.56 121.20 124.51 3hxt s ILE 179 Ca 0.13 1.90 0.10 0.00 -2.23 0.00 0.00 60.65 60.55 3hxt s ILE 179 Cb 0.18 -4.22 -0.04 0.00 -1.58 0.00 0.00 42.46 36.79 3hxt s ILE 179 CO 0.69 -0.04 -0.10 0.00 -1.23 0.00 0.00 174.94 174.25 3hxt h LEU 181 N 2.64 -0.54 -7.40 0.00 6.46 -1.96 -3.38 115.31 111.12 3hxt h LEU 181 Ca -0.45 -0.08 -0.42 0.00 -0.12 0.00 0.00 57.88 56.81 3hxt h LEU 181 Cb 1.22 0.14 -0.39 0.00 -0.73 0.00 0.00 40.66 40.91 3hxt h LEU 181 CO 0.56 -0.16 -0.76 -1.10 -0.62 0.00 0.00 178.44 176.36 3hxt s GLN 182 N -4.51 0.34 -0.20 1.25 -0.21 -1.26 -4.72 119.66 110.36 3hxt s GLN 182 Ca -0.13 0.19 -0.20 0.00 0.02 0.00 0.00 55.36 55.23 3hxt s GLN 182 Cb 0.02 -0.86 -0.03 0.00 1.00 0.00 0.00 33.01 33.15 3hxt s GLN 182 CO 0.46 -0.33 0.61 0.08 -2.12 0.00 0.00 175.29 173.99 3hxt s VAL 183 N 2.05 5.03 0.28 1.09 1.01 -1.26 -5.04 120.40 123.56 3hxt s VAL 183 Ca 0.05 1.14 -0.30 0.00 0.00 0.00 0.00 61.98 62.87 3hxt s VAL 183 Cb -0.12 -3.93 -0.11 0.00 0.00 0.00 0.00 36.38 32.22 3hxt s VAL 183 CO -0.05 0.12 1.52 -2.84 0.00 0.00 0.00 175.10 173.85 3hxt s PRO 184 N 1.90 4.18 0.14 2.72 0.02 -1.26 -4.97 135.00 137.73 3hxt s PRO 184 Ca 0.28 2.47 0.04 0.00 0.02 0.00 0.00 61.00 63.81 3hxt s PRO 184 Cb -0.16 -3.05 -0.04 0.00 0.02 0.00 0.00 34.50 31.27 3hxt s PRO 184 CO 0.10 -0.54 -0.10 0.14 -0.33 0.00 0.00 177.00 176.27 3hxt s VAL 185 N -0.12 1.13 0.00 3.83 -7.23 -1.26 -4.88 120.40 111.87 3hxt s VAL 185 Ca 0.61 -1.99 0.00 0.00 -1.81 0.00 0.00 61.98 58.79 3hxt s VAL 185 Cb -0.45 -1.77 0.00 0.00 0.56 0.00 0.00 36.38 34.72 3hxt s VAL 185 CO 0.48 -0.71 0.00 0.59 -0.31 0.00 0.00 175.10 175.14 3hxt n ASN 186 N -0.06 0.00 0.00 4.85 3.02 -1.26 -5.04 115.26 116.77 3hxt n ASN 186 Ca -0.11 0.36 0.00 0.00 -0.03 0.00 0.00 54.58 54.80 3hxt n ASN 186 Cb 0.60 -0.40 0.00 0.00 -0.61 0.00 0.00 39.78 39.37 3hxt n ASN 186 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 3hxt n ASP 189 N -1.78 0.00 -4.65 6.41 10.43 -1.26 -5.18 116.55 120.53 3hxt n ASP 189 Ca 0.00 0.00 -0.35 0.00 2.57 0.00 0.00 54.79 57.01 3hxt n ASP 189 Cb 0.00 0.00 -0.09 0.00 1.84 0.00 0.00 41.12 42.87 3hxt n ASP 189 CO 0.00 0.00 0.00 -0.04 -1.07 0.00 0.00 177.20 176.09 3hxt s MET 190 N -0.77 4.02 0.53 -1.24 1.00 -1.26 -5.06 119.30 116.52 3hxt s MET 190 Ca 0.00 -0.32 -0.17 0.00 0.00 0.00 0.00 55.69 55.20 3hxt s MET 190 Cb 0.00 -3.28 -0.07 0.00 0.00 0.00 0.00 34.83 31.48 3hxt s MET 190 CO 0.00 0.25 1.01 0.15 0.00 0.00 0.00 175.02 176.43 3hxt s LYS 191 N 0.45 3.75 0.32 2.03 1.02 -1.26 -4.65 119.74 121.40 3hxt s LYS 191 Ca 0.04 1.09 -0.05 0.00 0.02 0.00 0.00 55.97 57.07 3hxt s LYS 191 Cb -0.12 -2.10 -0.05 0.00 -0.52 0.00 0.00 37.83 35.04 3hxt s LYS 191 CO 0.00 -0.44 0.59 0.14 -0.92 0.00 0.00 175.35 174.72 3hxt s VAL 192 N -2.47 5.00 0.21 3.17 -7.23 0.57 -5.01 120.40 114.64 3hxt s VAL 192 Ca 0.61 0.07 -0.00 0.00 -1.81 0.00 0.00 61.98 60.86 3hxt s VAL 192 Cb -0.12 -3.75 -0.04 0.00 0.56 0.00 0.00 36.38 33.02 3hxt s VAL 192 CO 0.31 -0.39 1.54 0.44 -0.31 0.00 0.00 175.10 176.68 3hxt h ASP 193 N 1.47 0.50 -3.92 4.85 3.32 -1.68 -3.41 116.42 117.55 3hxt h ASP 193 Ca -0.48 -0.26 -0.06 0.00 0.02 0.00 0.00 57.03 56.26 3hxt h ASP 193 Cb 1.19 -0.14 -0.22 0.00 0.22 0.00 0.00 39.33 40.38 3hxt h ASP 193 CO 0.65 0.94 0.04 -0.70 -1.72 0.00 0.00 179.24 178.45 3hxt s GLU 194 N -3.97 0.75 -0.22 3.56 2.12 -1.03 -4.98 118.70 114.94 3hxt s GLU 194 Ca -0.06 0.91 -0.04 0.00 0.36 0.00 0.00 54.97 56.14 3hxt s GLU 194 Cb 0.12 0.35 -0.01 0.00 0.26 0.00 0.00 34.13 34.85 3hxt s GLU 194 CO 0.82 -0.09 -0.03 0.14 -0.54 0.00 0.00 175.26 175.56 3hxt s VAL 195 N 0.41 3.48 -0.08 3.70 -7.23 -1.26 -0.86 120.40 118.56 3hxt s VAL 195 Ca -0.01 -0.46 -0.11 0.00 -1.81 0.00 0.00 61.98 59.60 3hxt s VAL 195 Cb -0.05 -2.59 -0.05 0.00 0.56 0.00 0.00 36.38 34.26 3hxt s VAL 195 CO -0.00 0.41 0.26 -0.76 -0.31 0.00 0.00 175.10 174.70 3hxt s LEU 196 N 1.48 4.41 -0.29 1.32 1.43 0.32 -4.97 118.68 122.38 3hxt s LEU 196 Ca 0.06 0.67 -0.21 0.00 -1.03 0.00 0.00 54.13 53.62 3hxt s LEU 196 Cb -0.14 -2.30 0.18 0.00 0.03 0.00 0.00 46.19 43.96 3hxt s LEU 196 CO -0.02 0.35 1.25 -0.72 0.23 0.00 0.00 176.35 177.44 3hxt s TYR 197 N -0.93 -0.21 -0.09 0.29 -0.85 -1.26 -1.22 117.35 113.09 3hxt s TYR 197 Ca 0.18 0.46 -0.31 0.00 -0.52 0.00 0.00 57.07 56.88 3hxt s TYR 197 Cb -0.14 0.30 0.11 0.00 0.38 0.00 0.00 41.96 42.62 3hxt s TYR 197 CO 0.08 -0.10 1.38 -1.21 -1.52 0.00 0.00 175.55 174.18 3hxt s GLU 198 N 0.58 0.05 0.00 -3.49 2.02 -1.26 -4.97 118.70 111.63 3hxt s GLU 198 Ca -0.01 -0.03 0.00 0.00 0.02 0.00 0.00 54.97 54.95 3hxt s GLU 198 Cb -0.04 0.01 0.00 0.00 0.10 0.00 0.00 34.13 34.21 3hxt s GLU 198 CO -0.12 -0.02 0.24 -0.25 0.02 0.00 0.00 175.26 175.12