#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hab s LEU 2 N 0.00 -0.82 0.85 1.34 1.98 -1.26 -4.95 118.68 115.82 1hab s LEU 2 Ca 0.00 -1.27 -0.12 0.00 -2.89 0.00 0.00 54.13 49.85 1hab s LEU 2 Cb 0.00 1.30 0.10 0.00 0.66 0.00 0.00 46.19 48.26 1hab s LEU 2 CO 0.00 -0.20 1.11 -0.94 -1.89 0.00 0.00 176.35 174.43 1hab s SER 3 N 1.53 4.00 0.10 3.68 1.04 -1.26 -4.76 113.70 118.02 1hab s SER 3 Ca 0.18 1.21 -0.25 0.00 0.48 0.00 0.00 55.95 57.57 1hab s SER 3 Cb -0.08 -1.88 -0.12 0.00 0.10 0.00 0.00 66.02 64.04 1hab s SER 3 CO -0.05 -2.27 1.70 -0.65 0.98 0.00 0.00 173.24 172.94 1hab h PRO 4 N -1.30 -0.21 -0.90 4.02 0.10 -2.00 0.92 132.00 132.62 1hab h PRO 4 Ca -0.49 0.01 0.25 0.00 0.10 0.00 0.00 66.00 65.88 1hab h PRO 4 Cb 1.29 0.05 -0.15 0.00 0.10 0.00 0.00 31.00 32.29 1hab h PRO 4 CO 0.60 -0.14 0.19 0.00 0.10 0.00 0.00 178.00 178.74 1hab h ALA 5 N 0.68 1.27 0.86 -0.75 0.00 -1.99 0.52 119.26 119.85 1hab h ALA 5 Ca 0.01 0.26 -0.04 0.00 0.00 0.00 0.00 54.91 55.14 1hab h ALA 5 Cb 0.22 0.39 0.01 0.00 0.00 0.00 0.00 17.79 18.41 1hab h ALA 5 CO -0.04 -0.52 -0.41 -0.44 0.00 0.00 0.00 179.25 177.83 1hab h ASP 6 N 0.14 -0.98 -0.89 0.00 3.32 -1.49 -2.34 116.42 114.18 1hab h ASP 6 Ca 0.57 0.03 0.19 0.00 0.02 0.00 0.00 57.03 57.85 1hab h ASP 6 Cb 1.19 0.25 -0.07 0.00 0.22 0.00 0.00 39.33 40.92 1hab h ASP 6 CO -0.73 -0.65 0.59 0.11 -1.72 0.00 0.00 179.24 176.84 1hab h LYS 7 N -1.26 0.44 0.43 3.56 1.57 0.50 -0.23 116.57 121.58 1hab h LYS 7 Ca -0.12 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.61 1hab h LYS 7 Cb 0.89 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 33.10 1hab h LYS 7 CO 0.19 0.29 -0.21 1.15 -0.57 0.00 0.00 179.45 180.31 1hab h THR 8 N 0.45 0.56 -0.70 -0.16 2.02 -0.14 0.35 112.91 115.30 1hab h THR 8 Ca 0.46 -0.25 0.08 0.00 0.77 0.00 0.00 66.41 67.48 1hab h THR 8 Cb 1.09 0.68 -0.07 0.00 -1.74 0.00 0.00 68.15 68.11 1hab h THR 8 CO -0.19 0.05 0.36 0.78 0.37 0.00 0.00 175.52 176.89 1hab h ASN 9 N -0.73 0.48 -0.07 4.18 -0.26 -0.60 0.12 115.58 118.70 1hab h ASN 9 Ca -0.06 0.05 0.02 0.00 -0.56 0.00 0.00 56.30 55.76 1hab h ASN 9 Cb 0.52 -0.03 -0.03 0.00 -1.06 0.00 0.00 38.32 37.72 1hab h ASN 9 CO 0.10 0.29 -0.08 0.58 -1.06 0.00 0.00 177.43 177.26 1hab h VAL 10 N 0.62 0.78 -0.42 2.81 2.07 -0.08 -1.95 116.25 120.08 1hab h VAL 10 Ca 0.34 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.94 1hab h VAL 10 Cb 0.32 0.78 -0.09 0.00 -1.52 0.00 0.00 31.29 30.79 1hab h VAL 10 CO -0.25 0.00 -0.16 0.11 0.02 0.00 0.00 177.57 177.29 1hab h LYS 11 N -0.10 -0.07 -0.98 1.57 1.57 0.37 -0.26 116.57 118.68 1hab h LYS 11 Ca 0.06 0.00 0.01 0.00 -1.87 0.00 0.00 60.65 58.85 1hab h LYS 11 Cb 0.18 0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.45 1hab h LYS 11 CO -0.13 -0.05 0.64 0.00 -0.57 0.00 0.00 179.45 179.34 1hab h ALA 12 N 1.27 1.24 -0.08 3.86 0.00 -0.04 0.68 119.26 126.19 1hab h ALA 12 Ca 0.20 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 1hab h ALA 12 Cb 0.38 -0.40 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 1hab h ALA 12 CO -0.47 0.64 -0.10 0.00 0.00 0.00 0.00 179.25 179.31 1hab h ALA 13 N 1.35 0.12 -0.21 0.00 0.00 -0.89 0.33 119.26 119.96 1hab h ALA 13 Ca 0.36 -0.31 -0.07 0.00 0.00 0.00 0.00 54.91 54.88 1hab h ALA 13 Cb -0.15 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1hab h ALA 13 CO -0.08 -0.03 -0.18 2.35 0.00 0.00 0.00 179.25 181.32 1hab h TRP 14 N -0.23 0.39 0.15 0.00 2.91 -0.82 -1.70 115.95 116.65 1hab h TRP 14 Ca 0.01 -0.06 0.00 0.00 1.13 0.00 0.00 58.89 59.97 1hab h TRP 14 Cb 0.65 -0.10 -0.03 0.00 -0.51 0.00 0.00 29.16 29.16 1hab h TRP 14 CO 0.10 0.53 -0.35 0.78 -1.03 0.00 0.00 178.44 178.47 1hab h GLY 15 N 0.92 -1.16 1.74 2.65 0.00 0.11 0.18 103.07 107.51 1hab h GLY 15 Ca 0.06 0.58 0.00 0.00 0.00 0.00 0.00 47.33 47.97 1hab h GLY 15 CO 0.03 -0.34 0.08 1.17 0.00 0.00 0.00 176.54 177.49 1hab n LYS 16 N -4.46 0.07 -0.03 4.80 0.00 0.11 -1.76 118.16 116.89 1hab n LYS 16 Ca -0.06 0.54 -0.13 0.00 0.00 0.00 0.00 58.31 58.66 1hab n LYS 16 Cb 0.28 -1.83 -0.11 0.00 0.00 0.00 0.00 35.03 33.38 1hab n LYS 16 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 1hab h VAL 17 N 0.00 1.49 0.00 3.15 2.07 0.31 -3.48 116.25 119.79 1hab h VAL 17 Ca 0.00 -1.59 0.00 0.00 0.82 0.00 0.00 66.70 65.93 1hab h VAL 17 Cb 0.16 2.56 0.00 0.00 -1.52 0.00 0.00 31.29 32.49 1hab h VAL 17 CO 0.00 0.41 0.00 0.61 0.02 0.00 0.00 177.57 178.61 1hab n GLY 18 N 0.78 2.34 0.32 2.17 0.00 -0.72 -2.66 105.19 107.42 1hab n GLY 18 Ca -0.09 -0.22 0.14 0.00 0.00 0.00 0.00 46.02 45.85 1hab n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1hab h ALA 19 N -0.43 2.05 0.00 4.61 0.00 -1.92 -0.96 119.26 122.60 1hab h ALA 19 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1hab h ALA 19 Cb 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1hab h ALA 19 CO 0.00 -0.25 0.00 0.45 0.00 0.00 0.00 179.25 179.45 1hab h HIS 20 N 0.00 0.00 -0.75 0.00 -0.00 -1.89 -3.21 115.15 109.30 1hab h HIS 20 Ca 0.09 0.00 0.13 0.00 -0.00 0.00 0.00 60.37 60.59 1hab h HIS 20 Cb 0.40 0.00 -0.13 0.00 -0.00 0.00 0.00 27.41 27.68 1hab h HIS 20 CO 0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 177.93 177.67 1hab n ALA 21 N -1.90 -0.00 0.17 2.45 0.00 -0.37 0.11 120.51 120.97 1hab n ALA 21 Ca -0.00 0.77 -0.14 0.00 0.00 0.00 0.00 53.44 54.07 1hab n ALA 21 Cb 0.15 -0.38 -0.07 0.00 0.00 0.00 0.00 19.45 19.15 1hab n ALA 21 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1hab h GLY 22 N 0.00 -0.56 1.78 0.00 0.00 -1.83 0.60 103.07 103.06 1hab h GLY 22 Ca 0.29 0.29 -0.10 0.00 0.00 0.00 0.00 47.33 47.81 1hab h GLY 22 CO -0.75 -0.23 -0.37 1.05 0.00 0.00 0.00 176.54 176.24 1hab h GLU 23 N -0.54 0.25 -0.26 4.80 4.11 -0.97 0.68 114.58 122.66 1hab h GLU 23 Ca -0.01 -0.11 -0.04 0.00 0.07 0.00 0.00 59.36 59.28 1hab h GLU 23 Cb 0.50 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.73 1hab h GLU 23 CO -0.05 0.59 0.02 1.88 0.07 0.00 0.00 179.01 181.52 1hab h TYR 24 N 0.21 0.48 -0.57 2.06 0.05 0.17 0.22 116.97 119.58 1hab h TYR 24 Ca 0.02 -0.07 0.06 0.00 0.05 0.00 0.00 58.73 58.79 1hab h TYR 24 Cb 0.75 -0.13 -0.05 0.00 1.01 0.00 0.00 36.73 38.32 1hab h TYR 24 CO 0.01 0.58 0.28 0.78 -1.05 0.00 0.00 178.16 178.77 1hab h GLY 25 N 0.23 0.81 1.01 3.88 0.00 0.48 0.22 103.07 109.70 1hab h GLY 25 Ca 0.08 -0.19 -0.01 0.00 0.00 0.00 0.00 47.33 47.21 1hab h GLY 25 CO 0.01 0.10 0.44 0.00 0.00 0.00 0.00 176.54 177.09 1hab h ALA 26 N 1.32 0.95 -0.17 3.60 0.00 -0.47 -2.78 119.26 121.69 1hab h ALA 26 Ca 0.26 -0.09 0.04 0.00 0.00 0.00 0.00 54.91 55.12 1hab h ALA 26 Cb 0.19 -0.30 -0.04 0.00 0.00 0.00 0.00 17.79 17.64 1hab h ALA 26 CO -0.19 0.43 -0.10 1.49 0.00 0.00 0.00 179.25 180.88 1hab h GLU 27 N 1.02 -0.08 -0.99 0.00 4.81 0.25 -1.93 114.58 117.65 1hab h GLU 27 Ca 0.27 0.01 0.09 0.00 -0.13 0.00 0.00 59.36 59.59 1hab h GLU 27 Cb -0.02 0.02 -0.07 0.00 0.63 0.00 0.00 28.75 29.31 1hab h GLU 27 CO -0.05 -0.05 0.63 0.00 -0.73 0.00 0.00 179.01 178.81 1hab h ALA 28 N 1.06 1.42 0.62 2.92 0.00 -0.74 -1.53 119.26 123.02 1hab h ALA 28 Ca 0.10 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 1hab h ALA 28 Cb 0.23 -0.26 0.01 0.00 0.00 0.00 0.00 17.79 17.77 1hab h ALA 28 CO -0.23 0.35 -0.30 -0.07 0.00 0.00 0.00 179.25 179.00 1hab h LEU 29 N 1.09 -0.71 -1.02 0.00 3.38 -1.11 0.21 115.31 117.15 1hab h LEU 29 Ca 0.45 -0.01 0.20 0.00 0.09 0.00 0.00 57.88 58.61 1hab h LEU 29 Cb 0.29 0.18 -0.11 0.00 0.09 0.00 0.00 40.66 41.11 1hab h LEU 29 CO -0.21 -0.44 0.61 -0.08 0.09 0.00 0.00 178.44 178.41 1hab h GLU 30 N -0.94 0.72 -0.41 1.13 4.81 -1.32 1.07 114.58 119.64 1hab h GLU 30 Ca -0.09 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.09 1hab h GLU 30 Cb 0.67 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.87 1hab h GLU 30 CO 0.14 0.48 0.20 0.00 -0.73 0.00 0.00 179.01 179.09 1hab h ARG 31 N 0.74 0.58 -0.04 1.92 3.08 -0.98 0.12 114.38 119.81 1hab h ARG 31 Ca 0.58 -0.09 -0.00 0.00 0.07 0.00 0.00 59.98 60.54 1hab h ARG 31 Cb 0.94 -0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.88 1hab h ARG 31 CO -0.38 0.51 0.01 1.98 -1.07 0.00 0.00 179.97 181.01 1hab h MET 32 N 0.52 0.06 -0.69 0.04 4.05 0.28 0.42 114.93 119.61 1hab h MET 32 Ca 0.14 -0.02 -0.04 0.00 -0.28 0.00 0.00 59.70 59.50 1hab h MET 32 Cb 0.12 -0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 30.88 1hab h MET 32 CO -0.02 0.29 0.26 0.74 0.23 0.00 0.00 176.91 178.42 1hab h PHE 33 N -0.17 1.05 -0.08 1.39 0.04 0.11 1.17 116.94 120.44 1hab h PHE 33 Ca 0.01 -0.08 -0.04 0.00 2.80 0.00 0.00 57.97 60.67 1hab h PHE 33 Cb 0.26 -0.32 -0.00 0.00 2.20 0.00 0.00 35.95 38.09 1hab h PHE 33 CO 0.01 0.81 -0.10 1.25 -0.60 0.00 0.00 178.31 179.68 1hab h LEU 34 N 1.01 0.23 -0.18 1.54 5.85 -0.87 -3.09 115.31 119.79 1hab h LEU 34 Ca 0.23 -0.51 -0.09 0.00 0.84 0.00 0.00 57.88 58.35 1hab h LEU 34 Cb 0.21 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.16 1hab h LEU 34 CO -0.02 0.69 -0.45 0.28 -0.34 0.00 0.00 178.44 178.61 1hab h SER 35 N -0.22 0.00 -2.55 1.25 0.02 0.16 -3.39 113.55 108.81 1hab h SER 35 Ca 0.01 0.00 -0.60 0.00 -0.84 0.00 0.00 61.79 60.36 1hab h SER 35 Cb 0.63 0.00 -0.39 0.00 0.14 0.00 0.00 62.40 62.78 1hab h SER 35 CO 0.02 0.45 -0.87 0.49 -1.14 0.00 0.00 176.83 175.79 1hab n PHE 36 N -3.26 0.29 -0.28 3.45 3.72 0.40 -4.99 117.46 116.79 1hab n PHE 36 Ca 0.02 -3.60 0.10 0.00 -0.05 0.00 0.00 57.45 53.92 1hab n PHE 36 Cb 0.68 -0.01 0.25 0.00 -0.94 0.00 0.00 39.48 39.46 1hab n PHE 36 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1hab h PRO 37 N 5.50 0.31 -0.78 -1.08 0.13 -1.72 -0.03 132.00 134.33 1hab h PRO 37 Ca 0.23 -0.02 0.23 0.00 -0.87 0.00 0.00 66.00 65.57 1hab h PRO 37 Cb 0.86 -0.07 -0.03 0.00 0.13 0.00 0.00 31.00 31.89 1hab h PRO 37 CO 0.47 0.20 1.08 1.15 -0.23 0.00 0.00 178.00 180.68 1hab h THR 38 N 0.32 0.04 0.00 1.56 2.02 -1.93 1.54 112.91 116.46 1hab h THR 38 Ca 0.50 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.68 1hab h THR 38 Cb 0.91 0.09 0.00 0.00 -1.74 0.00 0.00 68.15 67.41 1hab h THR 38 CO -0.54 0.00 -0.31 0.35 0.37 0.00 0.00 175.52 175.39 1hab n THR 39 N -3.16 0.13 0.07 3.16 -2.24 -0.02 -3.27 114.28 108.93 1hab n THR 39 Ca 0.17 -0.08 0.04 0.00 -2.27 0.00 0.00 64.05 61.91 1hab n THR 39 Cb 1.32 -0.15 0.45 0.00 -2.10 0.00 0.00 70.33 69.85 1hab n THR 39 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1hab h LYS 40 N 0.00 0.39 -0.98 -0.78 1.57 0.20 -2.24 116.57 114.73 1hab h LYS 40 Ca 0.00 -0.04 0.28 0.00 -1.87 0.00 0.00 60.65 59.03 1hab h LYS 40 Cb 0.57 -0.08 -0.04 0.00 0.08 0.00 0.00 32.23 32.76 1hab h LYS 40 CO 0.00 0.31 1.05 1.15 -0.57 0.00 0.00 179.45 181.39 1hab h THR 41 N 0.39 0.09 -0.09 -0.16 2.02 -1.66 2.19 112.91 115.70 1hab h THR 41 Ca 0.10 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.28 1hab h THR 41 Cb 0.05 0.16 0.00 0.00 -1.74 0.00 0.00 68.15 66.62 1hab h THR 41 CO -0.01 0.00 0.00 -1.22 0.37 0.00 0.00 175.52 174.66 1hab n TYR 42 N -3.43 0.10 -2.71 3.16 4.02 -0.84 -4.40 117.16 113.06 1hab n TYR 42 Ca 0.22 -0.05 -0.20 0.00 -0.01 0.00 0.00 57.90 57.86 1hab n TYR 42 Cb 1.36 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 40.68 1hab n TYR 42 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 1hab n PHE 43 N 0.59 2.28 0.05 -0.72 3.72 0.74 -4.90 117.46 119.22 1hab n PHE 43 Ca 0.17 -3.24 -0.12 0.00 -0.05 0.00 0.00 57.45 54.22 1hab n PHE 43 Cb 0.43 -0.29 -0.06 0.00 -0.94 0.00 0.00 39.48 38.61 1hab n PHE 43 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1hab h PRO 44 N 2.84 -0.07 0.00 -1.08 0.14 -1.77 -2.35 132.00 129.72 1hab h PRO 44 Ca 0.11 0.00 0.00 0.00 0.14 0.00 0.00 66.00 66.25 1hab h PRO 44 Cb 0.95 0.02 0.00 0.00 0.14 0.00 0.00 31.00 32.11 1hab h PRO 44 CO 0.68 -0.04 0.00 -2.39 0.14 0.00 0.00 178.00 176.38 1hab n HIS 45 N -5.14 0.00 -3.53 1.56 1.44 -1.26 -4.76 115.22 103.53 1hab n HIS 45 Ca -0.06 0.00 -0.28 0.00 -2.01 0.00 0.00 57.72 55.37 1hab n HIS 45 Cb 0.08 -0.22 -0.03 0.00 0.12 0.00 0.00 29.99 29.93 1hab n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1hab s PHE 46 N -2.44 3.48 -0.46 -1.40 0.40 -0.88 -5.05 117.98 111.62 1hab s PHE 46 Ca 0.10 0.49 -0.18 0.00 -0.60 0.00 0.00 56.93 56.74 1hab s PHE 46 Cb 0.06 -1.97 0.04 0.00 0.51 0.00 0.00 43.02 41.66 1hab s PHE 46 CO 0.14 0.28 0.51 0.34 0.70 0.00 0.00 175.22 177.18 1hab s ASP 47 N -3.15 6.21 -0.44 1.36 -1.08 -1.26 -4.92 116.67 113.38 1hab s ASP 47 Ca 0.41 -0.83 0.04 0.00 -0.52 0.00 0.00 52.55 51.65 1hab s ASP 47 Cb -0.11 -2.25 0.50 0.00 -1.46 0.00 0.00 42.92 39.61 1hab s ASP 47 CO 0.29 -0.71 1.65 0.18 0.52 0.00 0.00 175.17 177.10 1hab n LEU 48 N 5.78 5.85 -4.91 -1.34 4.32 -1.26 -4.38 117.00 121.05 1hab n LEU 48 Ca -0.07 -4.17 -0.27 0.00 -0.02 0.00 0.00 56.01 51.48 1hab n LEU 48 Cb 0.46 -0.70 0.06 0.00 -1.62 0.00 0.00 43.42 41.62 1hab n LEU 48 CO 0.49 1.51 0.64 -0.94 -1.22 0.00 0.00 177.39 177.88 1hab s SER 49 N -2.40 5.06 0.48 -1.43 1.04 -1.26 -4.97 113.70 110.21 1hab s SER 49 Ca 0.55 0.68 0.29 0.00 0.48 0.00 0.00 55.95 57.94 1hab s SER 49 Cb 0.45 -1.41 1.36 0.00 0.10 0.00 0.00 66.02 66.52 1hab s SER 49 CO 0.02 -1.48 1.79 -0.74 0.98 0.00 0.00 173.24 173.82 1hab h HIS 50 N -0.58 0.29 -1.58 5.02 2.76 -2.02 -2.92 115.15 116.13 1hab h HIS 50 Ca -0.45 0.01 -0.50 0.00 -2.20 0.00 0.00 60.37 57.23 1hab h HIS 50 Cb 1.29 -0.08 -0.41 0.00 1.55 0.00 0.00 27.41 29.76 1hab h HIS 50 CO 0.39 0.02 -0.94 0.41 -1.30 0.00 0.00 177.93 176.51 1hab n GLY 51 N -1.63 4.16 3.70 5.26 0.00 -1.26 -5.08 105.19 110.34 1hab n GLY 51 Ca 0.25 -2.14 -0.42 0.00 0.00 0.00 0.00 46.02 43.71 1hab n GLY 51 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1hab s SER 52 N -3.22 6.99 0.05 1.61 0.15 -1.11 -4.83 113.70 113.34 1hab s SER 52 Ca 0.40 2.04 0.16 0.00 0.70 0.00 0.00 55.95 59.26 1hab s SER 52 Cb 0.39 -2.57 0.67 0.00 -1.71 0.00 0.00 66.02 62.80 1hab s SER 52 CO -0.09 -0.57 1.50 0.00 1.20 0.00 0.00 173.24 175.28 1hab n ALA 53 N 4.47 1.65 -0.04 5.45 0.00 -1.26 0.55 120.51 131.33 1hab n ALA 53 Ca 0.11 -0.02 -0.11 0.00 0.00 0.00 0.00 53.44 53.41 1hab n ALA 53 Cb 0.45 -1.26 -0.10 0.00 0.00 0.00 0.00 19.45 18.55 1hab n ALA 53 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 1hab h GLN 54 N 0.00 -0.03 -0.85 0.00 4.20 -1.88 0.18 115.11 116.74 1hab h GLN 54 Ca 0.00 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.71 1hab h GLN 54 Cb 0.27 0.01 -0.04 0.00 0.30 0.00 0.00 27.48 28.01 1hab h GLN 54 CO 0.00 0.67 0.52 0.28 -0.67 0.00 0.00 178.83 179.64 1hab h VAL 55 N -0.94 1.23 0.02 -0.54 2.07 -1.39 1.47 116.25 118.17 1hab h VAL 55 Ca -0.00 -0.49 -0.00 0.00 0.82 0.00 0.00 66.70 67.03 1hab h VAL 55 Cb 0.72 0.02 0.00 0.00 -1.52 0.00 0.00 31.29 30.51 1hab h VAL 55 CO 0.01 0.24 -0.01 0.11 0.02 0.00 0.00 177.57 177.94 1hab h LYS 56 N 1.17 -0.02 -0.71 1.57 6.56 0.05 -1.49 116.57 123.69 1hab h LYS 56 Ca 0.31 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.90 1hab h LYS 56 Cb -0.07 0.00 -0.03 0.00 -0.57 0.00 0.00 32.23 31.56 1hab h LYS 56 CO -0.06 0.04 0.45 0.78 -2.06 0.00 0.00 179.45 178.59 1hab h GLY 57 N -0.07 1.01 0.87 3.86 0.00 0.59 -2.99 103.07 106.33 1hab h GLY 57 Ca -0.00 -0.40 -0.05 0.00 0.00 0.00 0.00 47.33 46.87 1hab h GLY 57 CO 0.00 0.39 -0.04 0.84 0.00 0.00 0.00 176.54 177.73 1hab h HIS 58 N 0.96 0.57 -0.89 5.60 6.17 0.21 -3.15 115.15 124.63 1hab h HIS 58 Ca 0.26 -0.11 0.24 0.00 0.71 0.00 0.00 60.37 61.46 1hab h HIS 58 Cb -0.07 -0.14 -0.14 0.00 2.52 0.00 0.00 27.41 29.57 1hab h HIS 58 CO -0.02 0.70 0.25 0.78 0.71 0.00 0.00 177.93 180.35 1hab h GLY 59 N 0.28 1.40 0.87 5.26 0.00 -1.14 0.59 103.07 110.33 1hab h GLY 59 Ca 0.07 -0.04 -0.00 0.00 0.00 0.00 0.00 47.33 47.36 1hab h GLY 59 CO 0.02 -0.38 -0.04 1.70 0.00 0.00 0.00 176.54 177.85 1hab h LYS 60 N 0.21 -0.11 -0.32 4.80 3.64 -1.50 -1.14 116.57 122.15 1hab h LYS 60 Ca 0.56 0.01 0.07 0.00 -1.27 0.00 0.00 60.65 60.02 1hab h LYS 60 Cb 1.14 0.02 -0.07 0.00 -0.41 0.00 0.00 32.23 32.91 1hab h LYS 60 CO -0.65 0.04 -0.17 0.87 -2.27 0.00 0.00 179.45 177.27 1hab h LYS 61 N -0.24 -0.12 -0.12 1.90 1.57 0.12 0.64 116.57 120.32 1hab h LYS 61 Ca -0.01 0.01 0.03 0.00 -1.87 0.00 0.00 60.65 58.81 1hab h LYS 61 Cb 0.20 0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.50 1hab h LYS 61 CO 0.02 -0.08 -0.10 0.28 -0.57 0.00 0.00 179.45 178.99 1hab h VAL 62 N -0.12 0.70 -0.17 0.50 2.07 -0.90 0.55 116.25 118.87 1hab h VAL 62 Ca 0.16 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.70 1hab h VAL 62 Cb 0.38 0.70 -0.02 0.00 -1.52 0.00 0.00 31.29 30.83 1hab h VAL 62 CO -0.40 0.00 0.06 0.00 0.02 0.00 0.00 177.57 177.25 1hab h ALA 63 N 0.96 0.19 -0.84 1.67 0.00 -0.47 0.35 119.26 121.13 1hab h ALA 63 Ca 0.08 0.02 0.12 0.00 0.00 0.00 0.00 54.91 55.12 1hab h ALA 63 Cb 0.24 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 17.95 1hab h ALA 63 CO -0.19 -0.37 0.46 -0.44 0.00 0.00 0.00 179.25 178.71 1hab h ASP 64 N 0.15 0.62 -0.51 0.00 5.19 0.91 0.88 116.42 123.67 1hab h ASP 64 Ca 0.07 0.07 -0.13 0.00 -0.62 0.00 0.00 57.03 56.42 1hab h ASP 64 Cb 0.04 -0.05 -0.01 0.00 0.18 0.00 0.00 39.33 39.49 1hab h ASP 64 CO -0.07 0.32 -0.17 0.00 -3.12 0.00 0.00 179.24 176.19 1hab h ALA 65 N 1.50 0.72 -0.43 3.45 0.00 -0.32 -1.40 119.26 122.77 1hab h ALA 65 Ca 0.42 -0.38 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1hab h ALA 65 Cb 0.48 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1hab h ALA 65 CO -0.29 0.68 0.27 -0.07 0.00 0.00 0.00 179.25 179.83 1hab h LEU 66 N 0.88 0.51 -0.55 0.00 3.38 0.45 -1.05 115.31 118.94 1hab h LEU 66 Ca 0.12 -0.04 0.03 0.00 0.09 0.00 0.00 57.88 58.09 1hab h LEU 66 Cb 0.75 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 41.34 1hab h LEU 66 CO 0.06 0.39 0.32 0.74 0.09 0.00 0.00 178.44 180.05 1hab h THR 67 N 0.58 1.03 -0.78 0.22 2.02 0.80 0.68 112.91 117.45 1hab h THR 67 Ca 0.16 -0.22 0.02 0.00 0.77 0.00 0.00 66.41 67.14 1hab h THR 67 Cb -0.03 0.35 -0.04 0.00 -1.74 0.00 0.00 68.15 66.69 1hab h THR 67 CO -0.03 0.11 0.51 -1.13 0.37 0.00 0.00 175.52 175.35 1hab h ASN 68 N 0.63 0.86 -0.54 4.18 -0.00 -1.08 -0.27 115.58 119.36 1hab h ASN 68 Ca 0.23 -0.01 -0.09 0.00 -0.00 0.00 0.00 56.30 56.42 1hab h ASN 68 Cb 0.06 -0.20 -0.02 0.00 -0.00 0.00 0.00 38.32 38.15 1hab h ASN 68 CO -0.11 0.61 -0.00 0.00 -0.00 0.00 0.00 177.43 177.92 1hab h ALA 69 N 1.31 0.91 0.26 1.57 0.00 0.33 -1.06 119.26 122.58 1hab h ALA 69 Ca 0.30 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1hab h ALA 69 Cb -0.05 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.50 1hab h ALA 69 CO -0.09 0.65 -0.26 0.28 0.00 0.00 0.00 179.25 179.83 1hab h VAL 70 N 0.91 0.45 -0.87 0.00 2.07 -0.63 0.40 116.25 118.58 1hab h VAL 70 Ca 0.16 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.83 1hab h VAL 70 Cb 0.54 0.45 -0.09 0.00 -1.52 0.00 0.00 31.29 30.66 1hab h VAL 70 CO 0.03 0.00 0.47 0.00 0.02 0.00 0.00 177.57 178.09 1hab h ALA 71 N 0.09 1.32 -0.95 1.67 0.00 -0.49 0.33 119.26 121.23 1hab h ALA 71 Ca -0.01 0.08 -0.65 0.00 0.00 0.00 0.00 54.91 54.33 1hab h ALA 71 Cb 0.51 -0.04 -0.34 0.00 0.00 0.00 0.00 17.79 17.92 1hab h ALA 71 CO -0.05 -0.05 0.32 0.72 0.00 0.00 0.00 179.25 180.19 1hab n HIS 72 N -4.83 3.08 -0.26 0.00 8.25 -0.45 -4.83 115.22 116.18 1hab n HIS 72 Ca 0.17 -2.74 0.32 0.00 -0.26 0.00 0.00 57.72 55.21 1hab n HIS 72 Cb 0.43 -1.04 0.58 0.00 1.12 0.00 0.00 29.99 31.08 1hab n HIS 72 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1hab h VAL 73 N 1.51 0.09 -0.37 1.59 2.07 0.13 0.45 116.25 121.73 1hab h VAL 73 Ca 0.52 0.00 0.00 0.00 0.82 0.00 0.00 66.70 68.04 1hab h VAL 73 Cb 0.96 0.15 0.00 0.00 -1.52 0.00 0.00 31.29 30.87 1hab h VAL 73 CO 1.30 0.00 0.00 0.47 0.02 0.00 0.00 177.57 179.36 1hab n ASP 74 N -3.51 3.07 -0.95 0.57 8.00 -1.26 -4.27 116.55 118.20 1hab n ASP 74 Ca 0.24 -1.91 0.04 0.00 0.71 0.00 0.00 54.79 53.87 1hab n ASP 74 Cb 1.44 -0.25 0.07 0.00 -0.02 0.00 0.00 41.12 42.36 1hab n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1hab n ASP 75 N 0.96 1.08 -0.10 -2.24 2.03 0.15 -4.90 116.55 113.52 1hab n ASP 75 Ca 0.15 -2.53 -0.12 0.00 0.52 0.00 0.00 54.79 52.81 1hab n ASP 75 Cb 0.48 -0.34 -0.07 0.00 -0.72 0.00 0.00 41.12 40.47 1hab n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1hab h MET 76 N 0.69 -0.38 -1.21 -0.67 2.86 -1.57 1.05 114.93 115.71 1hab h MET 76 Ca -0.11 0.03 0.36 0.00 -2.06 0.00 0.00 59.70 57.92 1hab h MET 76 Cb 1.51 0.09 -0.10 0.00 0.06 0.00 0.00 31.60 33.15 1hab h MET 76 CO 0.05 -0.25 0.79 -1.00 1.06 0.00 0.00 176.91 177.56 1hab h PRO 77 N -0.40 0.20 0.02 -0.22 0.13 -1.90 1.86 132.00 131.69 1hab h PRO 77 Ca 0.10 -0.01 -0.20 0.00 -0.87 0.00 0.00 66.00 65.02 1hab h PRO 77 Cb 0.61 -0.04 -0.02 0.00 0.13 0.00 0.00 31.00 31.67 1hab h PRO 77 CO -0.54 0.13 -1.10 -0.97 -0.23 0.00 0.00 178.00 175.29 1hab h ASN 78 N 0.20 0.08 0.00 1.44 -1.24 -1.28 -3.04 115.58 111.74 1hab h ASN 78 Ca 0.70 -0.67 0.00 0.00 0.71 0.00 0.00 56.30 57.04 1hab h ASN 78 Cb 2.13 -0.02 0.00 0.00 0.73 0.00 0.00 38.32 41.16 1hab h ASN 78 CO -0.31 1.44 0.05 0.00 -1.29 0.00 0.00 177.43 177.32 1hab h ALA 79 N -0.31 1.04 -0.02 1.57 0.00 0.44 -2.86 119.26 119.13 1hab h ALA 79 Ca -0.28 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1hab h ALA 79 Cb 1.35 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.14 1hab h ALA 79 CO -0.12 -0.04 -0.24 1.28 0.00 0.00 0.00 179.25 180.13 1hab n LEU 80 N -2.90 2.10 -0.21 0.00 4.77 0.60 -4.79 117.00 116.57 1hab n LEU 80 Ca -0.03 -0.85 -0.05 0.00 -0.03 0.00 0.00 56.01 55.04 1hab n LEU 80 Cb 0.11 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.15 1hab n LEU 80 CO 0.17 0.38 0.33 -1.20 -1.33 0.00 0.00 177.39 175.74 1hab n SER 81 N 0.37 -0.52 -0.19 -1.43 7.64 -1.08 -1.08 113.62 117.33 1hab n SER 81 Ca 0.09 1.06 -0.01 0.00 1.01 0.00 0.00 58.87 61.02 1hab n SER 81 Cb 0.42 -0.20 0.07 0.00 -1.01 0.00 0.00 64.21 63.49 1hab n SER 81 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1hab h ALA 82 N 0.07 0.47 -0.63 -0.43 0.00 -1.86 -1.43 119.26 115.46 1hab h ALA 82 Ca 0.08 0.20 -0.03 0.00 0.00 0.00 0.00 54.91 55.15 1hab h ALA 82 Cb 0.20 0.36 -0.03 0.00 0.00 0.00 0.00 17.79 18.33 1hab h ALA 82 CO -0.47 -0.41 0.27 -0.07 0.00 0.00 0.00 179.25 178.57 1hab h LEU 83 N 0.06 0.85 -0.67 0.00 -0.00 -1.46 -1.06 115.31 113.03 1hab h LEU 83 Ca 0.29 -0.16 0.07 0.00 -0.00 0.00 0.00 57.88 58.08 1hab h LEU 83 Cb 0.45 -0.22 -0.06 0.00 -0.00 0.00 0.00 40.66 40.83 1hab h LEU 83 CO -0.53 0.77 0.36 -1.28 -0.00 0.00 0.00 178.44 177.76 1hab h SER 84 N 0.87 0.51 0.16 -0.43 0.87 -0.17 0.10 113.55 115.47 1hab h SER 84 Ca 0.21 0.04 -0.01 0.00 -1.23 0.00 0.00 61.79 60.80 1hab h SER 84 Cb 0.18 -0.06 0.00 0.00 -0.44 0.00 0.00 62.40 62.08 1hab h SER 84 CO -0.02 0.32 -0.08 -0.78 -0.53 0.00 0.00 176.83 175.75 1hab h ASP 85 N 0.65 -0.18 -0.77 6.23 3.58 -0.70 0.19 116.42 125.42 1hab h ASP 85 Ca 0.31 -0.02 0.02 0.00 0.42 0.00 0.00 57.03 57.76 1hab h ASP 85 Cb 0.24 0.05 -0.04 0.00 1.72 0.00 0.00 39.33 41.29 1hab h ASP 85 CO -0.21 -0.10 0.51 0.25 -2.88 0.00 0.00 179.24 176.81 1hab h LEU 86 N -0.24 0.84 0.13 2.28 5.85 -0.43 -1.43 115.31 122.31 1hab h LEU 86 Ca -0.02 -0.02 -0.29 0.00 0.84 0.00 0.00 57.88 58.39 1hab h LEU 86 Cb 0.19 -0.20 0.02 0.00 0.37 0.00 0.00 40.66 41.04 1hab h LEU 86 CO 0.04 0.59 -1.28 0.45 -0.34 0.00 0.00 178.44 177.90 1hab h HIS 87 N 0.99 0.78 0.00 1.25 3.86 -0.40 0.67 115.15 122.29 1hab h HIS 87 Ca 0.30 -0.53 -0.00 0.00 -1.16 0.00 0.00 60.37 58.97 1hab h HIS 87 Cb -0.03 -0.05 0.00 0.00 1.06 0.00 0.00 27.41 28.40 1hab h HIS 87 CO -0.00 1.40 -0.00 0.00 0.86 0.00 0.00 177.93 180.18 1hab h ALA 88 N 0.41 -0.01 0.32 2.45 0.00 -0.36 0.15 119.26 122.21 1hab h ALA 88 Ca -0.18 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.72 1hab h ALA 88 Cb 1.97 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.77 1hab h ALA 88 CO 0.23 -0.01 -0.15 0.45 0.00 0.00 0.00 179.25 179.77 1hab h HIS 89 N -0.38 -0.40 0.01 0.00 3.86 -1.46 0.72 115.15 117.50 1hab h HIS 89 Ca -0.00 -0.01 -0.06 0.00 -1.16 0.00 0.00 60.37 59.14 1hab h HIS 89 Cb 0.00 0.13 0.01 0.00 1.06 0.00 0.00 27.41 28.61 1hab h HIS 89 CO 0.00 -0.05 -0.23 -0.22 0.86 0.00 0.00 177.93 178.29 1hab h LYS 90 N -0.89 0.14 0.00 2.45 1.63 -1.32 -3.36 116.57 115.23 1hab h LYS 90 Ca -0.04 -0.16 -0.14 0.00 -0.85 0.00 0.00 60.65 59.45 1hab h LYS 90 Cb 0.52 0.05 -0.02 0.00 -0.60 0.00 0.00 32.23 32.18 1hab h LYS 90 CO 0.07 0.94 -1.52 1.28 -3.45 0.00 0.00 179.45 176.77 1hab n LEU 91 N -4.51 0.66 -3.35 5.20 4.77 0.23 -4.98 117.00 115.02 1hab n LEU 91 Ca -0.10 0.28 -0.16 0.00 -0.03 0.00 0.00 56.01 56.00 1hab n LEU 91 Cb 0.51 0.09 0.04 0.00 -2.33 0.00 0.00 43.42 41.73 1hab n LEU 91 CO 0.39 0.11 0.07 0.54 -1.33 0.00 0.00 177.39 177.17 1hab n ARG 92 N -2.76 -1.67 -2.95 3.23 3.00 0.43 -4.91 116.66 111.03 1hab n ARG 92 Ca -0.10 0.93 -0.40 0.00 -0.01 0.00 0.00 57.85 58.27 1hab n ARG 92 Cb 0.79 -5.12 -0.06 0.00 0.00 0.00 0.00 32.46 28.08 1hab n ARG 92 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1hab s VAL 93 N -3.27 4.50 -0.06 1.55 1.01 -0.71 -4.95 120.40 118.45 1hab s VAL 93 Ca 0.31 1.73 -0.29 0.00 0.00 0.00 0.00 61.98 63.72 1hab s VAL 93 Cb -0.07 -4.16 -0.07 0.00 0.00 0.00 0.00 36.38 32.09 1hab s VAL 93 CO 0.79 0.45 1.91 -0.62 0.00 0.00 0.00 175.10 177.62 1hab s ASP 94 N -0.66 6.29 0.48 3.32 -1.08 -1.26 -4.76 116.67 118.99 1hab s ASP 94 Ca 0.38 2.30 0.38 0.00 -0.52 0.00 0.00 52.55 55.09 1hab s ASP 94 Cb -0.22 -2.53 1.57 0.00 -1.46 0.00 0.00 42.92 40.28 1hab s ASP 94 CO 0.26 -1.23 1.58 -0.65 0.52 0.00 0.00 175.17 175.64 1hab h PRO 95 N 11.27 0.00 -1.00 4.34 0.11 -1.99 0.40 132.00 145.14 1hab h PRO 95 Ca -0.44 -0.00 0.19 0.00 0.11 0.00 0.00 66.00 65.86 1hab h PRO 95 Cb 1.22 -0.00 -0.11 0.00 0.11 0.00 0.00 31.00 32.22 1hab h PRO 95 CO 0.96 0.00 0.60 -0.24 -0.21 0.00 0.00 178.00 179.11 1hab h VAL 96 N 0.00 0.69 0.00 3.15 3.04 -2.03 -0.65 116.25 120.45 1hab h VAL 96 Ca 0.90 -0.26 -0.03 0.00 -1.01 0.00 0.00 66.70 66.31 1hab h VAL 96 Cb 3.11 -0.12 -0.00 0.00 -2.01 0.00 0.00 31.29 32.27 1hab h VAL 96 CO -0.34 0.14 -0.13 0.78 -1.01 0.00 0.00 177.57 177.01 1hab h ASN 97 N 0.74 0.00 -0.65 3.17 4.21 -0.55 -0.44 115.58 122.06 1hab h ASN 97 Ca 0.58 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 58.05 1hab h ASN 97 Cb 0.91 0.00 -0.03 0.00 -1.12 0.00 0.00 38.32 38.08 1hab h ASN 97 CO -0.39 0.13 0.26 -0.26 -1.29 0.00 0.00 177.43 175.88 1hab h PHE 98 N 0.00 1.01 -0.10 1.19 0.04 -1.26 -1.84 116.94 115.98 1hab h PHE 98 Ca -0.00 -0.07 0.03 0.00 2.80 0.00 0.00 57.97 60.73 1hab h PHE 98 Cb 0.30 -0.31 -0.00 0.00 2.20 0.00 0.00 35.95 38.14 1hab h PHE 98 CO 0.00 0.78 0.08 0.87 -0.60 0.00 0.00 178.31 179.43 1hab h LYS 99 N 0.98 0.00 -0.00 1.51 1.57 -1.17 -1.50 116.57 117.95 1hab h LYS 99 Ca 0.23 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.93 1hab h LYS 99 Cb 0.20 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.52 1hab h LYS 99 CO -0.02 0.00 -0.32 -0.07 -0.57 0.00 0.00 179.45 178.47 1hab h LEU 100 N 0.00 0.29 -0.97 2.94 3.38 -1.40 -2.71 115.31 116.84 1hab h LEU 100 Ca 0.05 -0.77 -0.04 0.00 0.09 0.00 0.00 57.88 57.21 1hab h LEU 100 Cb 0.20 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 40.83 1hab h LEU 100 CO -0.00 1.02 0.30 0.25 0.09 0.00 0.00 178.44 180.09 1hab h LEU 101 N -0.41 0.95 -0.31 1.67 5.85 -0.57 -1.40 115.31 121.09 1hab h LEU 101 Ca -0.04 -0.13 -0.13 0.00 0.84 0.00 0.00 57.88 58.42 1hab h LEU 101 Cb 1.06 -0.25 -0.00 0.00 0.37 0.00 0.00 40.66 41.84 1hab h LEU 101 CO 0.06 0.84 -0.31 0.77 -0.34 0.00 0.00 178.44 179.46 1hab h SER 102 N 1.02 0.81 -0.42 1.25 4.64 -1.50 -1.26 113.55 118.10 1hab h SER 102 Ca 0.24 -0.47 -0.00 0.00 -0.47 0.00 0.00 61.79 61.09 1hab h SER 102 Cb 0.17 -0.23 -0.02 0.00 -0.31 0.00 0.00 62.40 62.02 1hab h SER 102 CO -0.02 1.11 0.25 -0.74 -0.87 0.00 0.00 176.83 176.56 1hab h HIS 103 N 0.51 0.55 -0.60 4.77 -0.00 -1.19 -1.54 115.15 117.66 1hab h HIS 103 Ca 0.05 -0.00 0.07 0.00 -0.00 0.00 0.00 60.37 60.49 1hab h HIS 103 Cb 0.89 -0.18 -0.04 0.00 -0.00 0.00 0.00 27.41 28.08 1hab h HIS 103 CO 0.07 0.39 0.40 0.00 -0.00 0.00 0.00 177.93 178.79 1hab h LEU 105 N 0.55 0.47 0.42 0.00 5.85 -0.39 -2.17 115.31 120.03 1hab h LEU 105 Ca 0.26 -0.43 -0.01 0.00 0.84 0.00 0.00 57.88 58.54 1hab h LEU 105 Cb 0.34 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.22 1hab h LEU 105 CO -0.08 0.80 -0.35 -0.07 -0.34 0.00 0.00 178.44 178.40 1hab h LEU 106 N 0.14 -0.93 -0.93 2.25 3.38 -0.82 0.35 115.31 118.75 1hab h LEU 106 Ca 0.04 0.07 0.23 0.00 0.09 0.00 0.00 57.88 58.32 1hab h LEU 106 Cb 0.63 0.30 -0.13 0.00 0.09 0.00 0.00 40.66 41.56 1hab h LEU 106 CO 0.04 -0.51 0.46 0.58 0.09 0.00 0.00 178.44 179.10 1hab h VAL 107 N -0.77 0.48 -0.02 1.22 2.07 -1.34 1.02 116.25 118.91 1hab h VAL 107 Ca -0.04 -0.15 -0.01 0.00 0.82 0.00 0.00 66.70 67.32 1hab h VAL 107 Cb 0.67 -0.01 -0.00 0.00 -1.52 0.00 0.00 31.29 30.44 1hab h VAL 107 CO -0.02 0.08 -0.01 0.74 0.02 0.00 0.00 177.57 178.38 1hab h THR 108 N 0.45 1.34 -0.94 2.57 2.02 -0.71 -1.86 112.91 115.78 1hab h THR 108 Ca 0.59 -1.02 0.07 0.00 0.77 0.00 0.00 66.41 66.82 1hab h THR 108 Cb 1.14 1.99 -0.06 0.00 -1.74 0.00 0.00 68.15 69.47 1hab h THR 108 CO -0.52 0.27 0.61 -0.07 0.37 0.00 0.00 175.52 176.18 1hab h LEU 109 N -0.37 0.94 -0.33 2.58 4.07 0.15 -1.88 115.31 120.47 1hab h LEU 109 Ca 0.00 0.01 -0.09 0.00 0.08 0.00 0.00 57.88 57.89 1hab h LEU 109 Cb 0.45 -0.19 -0.01 0.00 1.08 0.00 0.00 40.66 41.99 1hab h LEU 109 CO 0.00 0.59 -0.13 0.00 -1.08 0.00 0.00 178.44 177.82 1hab h ALA 110 N 1.50 0.46 0.00 1.53 0.00 0.12 0.29 119.26 123.16 1hab h ALA 110 Ca 0.41 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1hab h ALA 110 Cb 0.24 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1hab h ALA 110 CO -0.17 0.34 0.00 0.00 0.00 0.00 0.00 179.25 179.43 1hab n ALA 111 N -2.44 2.07 -0.02 0.00 0.00 -0.71 -2.68 120.51 116.73 1hab n ALA 111 Ca -0.03 -0.10 0.01 0.00 0.00 0.00 0.00 53.44 53.33 1hab n ALA 111 Cb 0.37 -1.34 -0.05 0.00 0.00 0.00 0.00 19.45 18.43 1hab n ALA 111 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1hab n HIS 112 N -1.30 0.00 -2.26 0.00 -0.00 -0.76 -4.75 115.22 106.14 1hab n HIS 112 Ca 0.09 0.00 -0.23 0.00 -0.00 0.00 0.00 57.72 57.59 1hab n HIS 112 Cb 0.17 -0.23 0.02 0.00 -0.00 0.00 0.00 29.99 29.95 1hab n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1hab n LEU 113 N -1.95 4.46 -0.30 2.41 4.77 1.00 -4.93 117.00 122.45 1hab n LEU 113 Ca -0.05 -4.73 -0.02 0.00 -0.03 0.00 0.00 56.01 51.18 1hab n LEU 113 Cb 0.40 -0.29 0.02 0.00 -2.33 0.00 0.00 43.42 41.23 1hab n LEU 113 CO 0.15 2.05 0.45 -0.81 -1.33 0.00 0.00 177.39 177.90 1hab n PRO 114 N -0.60 -0.20 -0.35 3.23 -0.04 -1.09 0.24 135.00 136.19 1hab n PRO 114 Ca 0.38 1.20 0.00 0.00 -0.04 0.00 0.00 63.50 65.05 1hab n PRO 114 Cb 0.85 -1.79 0.16 0.00 -0.04 0.00 0.00 33.50 32.68 1hab n PRO 114 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1hab h ALA 115 N 1.02 1.36 0.05 0.55 0.00 -1.91 -2.64 119.26 117.69 1hab h ALA 115 Ca 0.26 -0.05 -0.28 0.00 0.00 0.00 0.00 54.91 54.84 1hab h ALA 115 Cb 0.46 -0.36 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 1hab h ALA 115 CO -0.77 0.55 -1.46 0.93 0.00 0.00 0.00 179.25 178.50 1hab h GLU 116 N 1.24 0.10 -4.64 0.00 3.07 0.21 -3.42 114.58 111.15 1hab h GLU 116 Ca 0.38 -0.17 -0.55 0.00 -0.50 0.00 0.00 59.36 58.51 1hab h GLU 116 Cb -0.03 0.07 0.09 0.00 -0.84 0.00 0.00 28.75 28.04 1hab h GLU 116 CO -0.11 0.89 1.75 0.34 -1.40 0.00 0.00 179.01 180.48 1hab n PHE 117 N -3.30 0.76 -3.59 4.33 -0.00 0.67 -4.78 117.46 111.55 1hab n PHE 117 Ca -0.13 -1.06 -0.20 0.00 -0.00 0.00 0.00 57.45 56.07 1hab n PHE 117 Cb 1.02 -1.14 -0.02 0.00 -0.00 0.00 0.00 39.48 39.34 1hab n PHE 117 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.76 177.71 1hab s THR 118 N 5.91 3.50 0.17 -2.13 -4.23 -1.26 -4.82 115.64 112.77 1hab s THR 118 Ca 0.58 -1.22 -0.25 0.00 -1.18 0.00 0.00 61.69 59.62 1hab s THR 118 Cb 0.13 -3.20 0.05 0.00 1.34 0.00 0.00 72.50 70.82 1hab s THR 118 CO 0.22 -0.12 1.57 -0.65 -0.54 0.00 0.00 174.62 175.09 1hab h PRO 119 N 1.04 -0.21 -0.82 3.99 0.11 -1.98 1.19 132.00 135.32 1hab h PRO 119 Ca -0.44 0.01 0.01 0.00 0.11 0.00 0.00 66.00 65.69 1hab h PRO 119 Cb 1.26 0.05 -0.04 0.00 0.11 0.00 0.00 31.00 32.38 1hab h PRO 119 CO 0.55 -0.14 0.54 0.00 -0.21 0.00 0.00 178.00 178.73 1hab h ALA 120 N 0.67 1.04 -0.07 -0.75 0.00 -1.95 0.12 119.26 118.31 1hab h ALA 120 Ca 0.19 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 1hab h ALA 120 Cb 0.56 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 18.02 1hab h ALA 120 CO -0.69 0.46 -0.08 0.28 0.00 0.00 0.00 179.25 179.23 1hab h VAL 121 N 1.11 1.38 -0.56 0.00 2.07 -0.64 -1.82 116.25 117.79 1hab h VAL 121 Ca 0.30 -1.26 0.11 0.00 0.82 0.00 0.00 66.70 66.67 1hab h VAL 121 Cb -0.11 2.06 -0.11 0.00 -1.52 0.00 0.00 31.29 31.61 1hab h VAL 121 CO -0.06 0.35 -0.20 -0.74 0.02 0.00 0.00 177.57 176.93 1hab h HIS 122 N -0.27 -0.48 -0.78 1.57 6.17 0.17 -0.29 115.15 121.23 1hab h HIS 122 Ca 0.01 0.06 0.05 0.00 0.71 0.00 0.00 60.37 61.19 1hab h HIS 122 Cb 0.60 0.30 -0.05 0.00 2.52 0.00 0.00 27.41 30.78 1hab h HIS 122 CO 0.09 -0.30 0.49 0.00 0.71 0.00 0.00 177.93 178.92 1hab h ALA 123 N 1.39 1.05 -0.03 5.26 0.00 -0.58 -2.19 119.26 124.16 1hab h ALA 123 Ca 0.26 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.16 1hab h ALA 123 Cb 0.47 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 1hab h ALA 123 CO -0.61 0.25 0.01 0.77 0.00 0.00 0.00 179.25 179.66 1hab h SER 124 N 0.92 0.04 -0.36 0.00 0.02 -0.39 -2.49 113.55 111.28 1hab h SER 124 Ca 0.33 -0.24 0.03 0.00 -0.84 0.00 0.00 61.79 61.07 1hab h SER 124 Cb 0.09 -0.01 -0.03 0.00 0.14 0.00 0.00 62.40 62.58 1hab h SER 124 CO -0.14 0.27 0.16 -0.07 -1.14 0.00 0.00 176.83 175.91 1hab h LEU 125 N -0.19 0.21 -0.81 5.07 4.07 -0.93 -0.17 115.31 122.55 1hab h LEU 125 Ca 0.01 0.03 0.13 0.00 0.08 0.00 0.00 57.88 58.13 1hab h LEU 125 Cb 0.25 -0.01 -0.09 0.00 1.08 0.00 0.00 40.66 41.89 1hab h LEU 125 CO 0.00 0.16 0.40 -0.78 -1.08 0.00 0.00 178.44 177.14 1hab h ASP 126 N 0.33 0.49 -0.04 -0.43 3.58 -1.39 0.80 116.42 119.75 1hab h ASP 126 Ca 0.16 0.09 -0.15 0.00 0.42 0.00 0.00 57.03 57.55 1hab h ASP 126 Cb 0.10 0.01 -0.01 0.00 1.72 0.00 0.00 39.33 41.15 1hab h ASP 126 CO -0.14 0.22 -0.46 0.11 -2.88 0.00 0.00 179.24 176.09 1hab h LYS 127 N 0.60 0.59 0.58 0.28 1.57 -0.91 -0.34 116.57 118.95 1hab h LYS 127 Ca 0.43 -0.33 -0.03 0.00 -1.87 0.00 0.00 60.65 58.86 1hab h LYS 127 Cb 0.59 0.02 0.01 0.00 0.08 0.00 0.00 32.23 32.92 1hab h LYS 127 CO -0.35 0.93 -0.28 0.35 -0.57 0.00 0.00 179.45 179.53 1hab h PHE 128 N 0.48 -0.73 -0.73 -1.35 3.57 0.13 -1.06 116.94 117.25 1hab h PHE 128 Ca 0.03 -0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.56 1hab h PHE 128 Cb 0.98 0.24 -0.05 0.00 2.79 0.00 0.00 35.95 39.91 1hab h PHE 128 CO 0.04 -0.45 0.43 -0.07 -2.23 0.00 0.00 178.31 176.04 1hab h LEU 129 N -0.78 0.68 -0.64 0.59 3.38 0.58 -0.47 115.31 118.65 1hab h LEU 129 Ca -0.08 0.02 0.13 0.00 0.09 0.00 0.00 57.88 58.04 1hab h LEU 129 Cb 0.60 -0.12 -0.12 0.00 0.09 0.00 0.00 40.66 41.11 1hab h LEU 129 CO 0.13 0.44 -0.13 0.00 0.09 0.00 0.00 178.44 178.97 1hab h ALA 130 N 1.35 0.45 -0.09 1.53 0.00 -0.77 0.31 119.26 122.05 1hab h ALA 130 Ca 0.32 0.24 -0.00 0.00 0.00 0.00 0.00 54.91 55.46 1hab h ALA 130 Cb 0.14 0.46 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 1hab h ALA 130 CO -0.16 -0.42 0.04 0.77 0.00 0.00 0.00 179.25 179.48 1hab h SER 131 N 0.02 0.11 -0.38 0.00 0.02 0.20 0.55 113.55 114.07 1hab h SER 131 Ca 0.31 -0.10 0.04 0.00 -0.84 0.00 0.00 61.79 61.21 1hab h SER 131 Cb 0.48 -0.03 -0.04 0.00 0.14 0.00 0.00 62.40 62.95 1hab h SER 131 CO -0.64 0.18 0.14 0.58 -1.14 0.00 0.00 176.83 175.95 1hab h VAL 132 N 0.03 0.90 -0.77 2.27 2.07 0.19 -0.07 116.25 120.88 1hab h VAL 132 Ca 0.03 -0.10 0.01 0.00 0.82 0.00 0.00 66.70 67.46 1hab h VAL 132 Cb 0.09 0.57 -0.04 0.00 -1.52 0.00 0.00 31.29 30.39 1hab h VAL 132 CO -0.00 0.06 0.51 0.28 0.02 0.00 0.00 177.57 178.43 1hab h SER 133 N 0.30 0.87 -0.04 0.57 0.02 -0.23 0.98 113.55 116.04 1hab h SER 133 Ca 0.17 -0.02 0.02 0.00 -0.84 0.00 0.00 61.79 61.12 1hab h SER 133 Cb 0.14 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.45 1hab h SER 133 CO -0.17 0.63 -0.07 0.74 -1.14 0.00 0.00 176.83 176.82 1hab h THR 134 N 1.03 0.82 -0.21 -2.27 2.02 0.31 -1.18 112.91 113.42 1hab h THR 134 Ca 0.28 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.51 1hab h THR 134 Cb -0.11 0.82 -0.05 0.00 -1.74 0.00 0.00 68.15 67.07 1hab h THR 134 CO -0.07 0.00 -0.10 0.58 0.37 0.00 0.00 175.52 176.30 1hab h VAL 135 N -0.10 0.68 -0.00 3.16 2.07 -0.66 -1.46 116.25 119.94 1hab h VAL 135 Ca 0.04 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.56 1hab h VAL 135 Cb 0.15 0.68 -0.00 0.00 -1.52 0.00 0.00 31.29 30.60 1hab h VAL 135 CO -0.10 0.00 0.09 -0.07 0.02 0.00 0.00 177.57 177.51 1hab h LEU 136 N -0.08 0.00 -2.93 2.57 3.38 0.38 -0.89 115.31 117.75 1hab h LEU 136 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1hab h LEU 136 Cb 0.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.00 1hab h LEU 136 CO -0.26 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.62 1hab n THR 137 N -3.03 1.09 0.31 0.22 -2.24 -0.73 -4.29 114.28 105.61 1hab n THR 137 Ca -0.03 -1.07 0.20 0.00 -2.27 0.00 0.00 64.05 60.89 1hab n THR 137 Cb 0.15 0.45 0.97 0.00 -2.10 0.00 0.00 70.33 69.80 1hab n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1hab h SER 138 N 1.61 0.00 0.46 3.42 4.64 -0.15 -0.72 113.55 122.81 1hab h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1hab h SER 138 Cb 0.73 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.82 1hab h SER 138 CO 0.01 0.00 0.00 0.29 -0.87 0.00 0.00 176.83 176.26 1hab n LYS 139 N -3.03 0.07 0.00 4.77 4.01 -1.26 -3.42 118.16 119.30 1hab n LYS 139 Ca -0.01 0.21 0.00 0.00 -0.51 0.00 0.00 58.31 57.99 1hab n LYS 139 Cb 0.17 -1.50 0.00 0.00 -0.51 0.00 0.00 35.03 33.19 1hab n LYS 139 CO 0.00 0.00 0.00 0.66 -1.11 0.00 0.00 177.40 176.95 1hab n TYR 140 N -1.44 0.00 0.49 2.13 4.01 -0.28 -4.89 117.16 117.18 1hab n TYR 140 Ca 0.05 0.00 0.06 0.00 -0.16 0.00 0.00 57.90 57.85 1hab n TYR 140 Cb 0.16 -0.09 0.05 0.00 -0.31 0.00 0.00 39.34 39.15 1hab n TYR 140 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94