#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hxn s LEU 2 N 0.00 3.99 1.08 7.52 1.43 -1.26 -5.01 118.68 126.43 3hxn s LEU 2 Ca 0.00 1.25 -0.14 0.00 -1.03 0.00 0.00 54.13 54.22 3hxn s LEU 2 Cb 0.00 -3.54 0.23 0.00 0.03 0.00 0.00 46.19 42.91 3hxn s LEU 2 CO 0.00 -0.87 1.08 -0.94 0.23 0.00 0.00 176.35 175.85 3hxn s SER 3 N 1.87 1.90 0.20 2.29 1.04 -1.26 -4.82 113.70 114.92 3hxn s SER 3 Ca 0.49 1.12 -0.11 0.00 0.48 0.00 0.00 55.95 57.93 3hxn s SER 3 Cb -0.15 -1.73 0.13 0.00 0.10 0.00 0.00 66.02 64.36 3hxn s SER 3 CO 0.15 -3.57 1.85 -0.65 0.98 0.00 0.00 173.24 171.99 3hxn h PRO 4 N -2.20 0.94 0.00 4.02 0.11 -2.01 -1.77 132.00 131.10 3hxn h PRO 4 Ca -0.55 -0.08 -0.03 0.00 0.11 0.00 0.00 66.00 65.46 3hxn h PRO 4 Cb 1.33 -0.20 -0.00 0.00 0.11 0.00 0.00 31.00 32.24 3hxn h PRO 4 CO 0.53 0.66 -0.14 0.00 -0.21 0.00 0.00 178.00 178.84 3hxn h ALA 5 N 1.23 1.19 -0.14 -0.75 0.00 -1.99 -2.55 119.26 116.25 3hxn h ALA 5 Ca 0.25 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 55.01 3hxn h ALA 5 Cb -0.05 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 3hxn h ALA 5 CO -0.05 0.17 -0.01 -0.44 0.00 0.00 0.00 179.25 178.92 3hxn h ASP 6 N 0.00 0.26 -0.44 0.00 3.32 -1.66 0.29 116.42 118.18 3hxn h ASP 6 Ca -0.00 -0.33 -0.06 0.00 0.02 0.00 0.00 57.03 56.66 3hxn h ASP 6 Cb 0.43 -0.07 -0.02 0.00 0.22 0.00 0.00 39.33 39.89 3hxn h ASP 6 CO 0.02 0.53 0.05 0.11 -1.72 0.00 0.00 179.24 178.23 3hxn h LYS 7 N -0.02 0.74 0.01 3.56 1.57 -1.26 -0.85 116.57 120.33 3hxn h LYS 7 Ca 0.04 -0.21 -0.00 0.00 -1.87 0.00 0.00 60.65 58.61 3hxn h LYS 7 Cb 0.40 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.63 3hxn h LYS 7 CO 0.01 0.78 -0.01 1.15 -0.57 0.00 0.00 179.45 180.82 3hxn h THR 8 N 0.60 1.13 -0.40 -0.16 2.02 -1.46 -0.95 112.91 113.69 3hxn h THR 8 Ca 0.13 -0.42 0.08 0.00 0.77 0.00 0.00 66.41 66.97 3hxn h THR 8 Cb 0.41 1.41 -0.07 0.00 -1.74 0.00 0.00 68.15 68.16 3hxn h THR 8 CO 0.01 0.11 -0.03 0.78 0.37 0.00 0.00 175.52 176.76 3hxn h ASN 9 N -0.19 -0.23 -0.39 4.18 2.35 -0.25 -1.22 115.58 119.82 3hxn h ASN 9 Ca -0.00 0.10 -0.11 0.00 -0.55 0.00 0.00 56.30 55.74 3hxn h ASN 9 Cb 0.19 0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.74 3hxn h ASN 9 CO 0.00 -0.08 -0.16 0.58 -1.65 0.00 0.00 177.43 176.12 3hxn h VAL 10 N 0.07 1.27 -0.96 2.81 2.07 -1.15 -2.40 116.25 117.95 3hxn h VAL 10 Ca 0.20 -1.28 0.01 0.00 0.82 0.00 0.00 66.70 66.44 3hxn h VAL 10 Cb 0.29 1.09 -0.05 0.00 -1.52 0.00 0.00 31.29 31.10 3hxn h VAL 10 CO -0.36 0.44 0.63 0.11 0.02 0.00 0.00 177.57 178.41 3hxn h LYS 11 N 0.77 1.26 -0.04 1.57 1.57 0.02 0.27 116.57 121.99 3hxn h LYS 11 Ca 0.12 -0.08 -0.20 0.00 -1.87 0.00 0.00 60.65 58.62 3hxn h LYS 11 Cb 0.69 -0.28 -0.00 0.00 0.08 0.00 0.00 32.23 32.71 3hxn h LYS 11 CO 0.05 0.84 -0.82 0.00 -0.57 0.00 0.00 179.45 178.95 3hxn h ALA 12 N 1.35 0.51 -0.05 3.86 0.00 -1.35 0.58 119.26 124.15 3hxn h ALA 12 Ca 0.35 -0.65 -0.05 0.00 0.00 0.00 0.00 54.91 54.55 3hxn h ALA 12 Cb -0.15 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.60 3hxn h ALA 12 CO -0.08 0.80 -0.18 0.00 0.00 0.00 0.00 179.25 179.79 3hxn h ALA 13 N 0.87 0.09 -0.24 0.00 0.00 -1.11 -3.05 119.26 115.81 3hxn h ALA 13 Ca -0.05 -0.38 -0.09 0.00 0.00 0.00 0.00 54.91 54.38 3hxn h ALA 13 Cb 1.42 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.19 3hxn h ALA 13 CO 0.14 0.03 -0.26 2.35 0.00 0.00 0.00 179.25 181.52 3hxn h TRP 14 N -0.33 0.51 0.59 0.00 2.91 -0.46 -2.95 115.95 116.22 3hxn h TRP 14 Ca -0.01 -0.11 -0.02 0.00 1.13 0.00 0.00 58.89 59.88 3hxn h TRP 14 Cb 0.81 -0.13 -0.01 0.00 -0.51 0.00 0.00 29.16 29.33 3hxn h TRP 14 CO 0.13 0.68 -0.44 0.78 -1.03 0.00 0.00 178.44 178.56 3hxn h GLY 15 N 1.02 -1.14 0.24 2.65 0.00 -0.95 0.36 103.07 105.26 3hxn h GLY 15 Ca 0.06 0.50 0.07 0.00 0.00 0.00 0.00 47.33 47.96 3hxn h GLY 15 CO 0.05 -0.38 0.81 1.70 0.00 0.00 0.00 176.54 178.72 3hxn h LYS 16 N -1.00 0.00 -0.57 4.80 1.63 -1.40 1.19 116.57 121.22 3hxn h LYS 16 Ca -0.07 0.00 -0.00 0.00 -0.85 0.00 0.00 60.65 59.73 3hxn h LYS 16 Cb 0.83 0.00 -0.03 0.00 -0.60 0.00 0.00 32.23 32.44 3hxn h LYS 16 CO 0.02 0.00 0.34 0.28 -3.45 0.00 0.00 179.45 176.64 3hxn h VAL 17 N 0.00 1.17 0.00 2.00 2.07 -0.89 -3.47 116.25 117.14 3hxn h VAL 17 Ca 0.12 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.25 3hxn h VAL 17 Cb 1.74 0.40 0.00 0.00 -1.52 0.00 0.00 31.29 31.90 3hxn h VAL 17 CO -0.00 0.18 0.00 0.61 0.02 0.00 0.00 177.57 178.38 3hxn n GLY 18 N -1.13 2.76 0.96 2.17 0.00 0.41 -2.20 105.19 108.17 3hxn n GLY 18 Ca 0.04 -0.28 -0.01 0.00 0.00 0.00 0.00 46.02 45.77 3hxn n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hxn n ALA 19 N 8.67 2.92 -1.12 4.61 0.00 -1.26 -3.70 120.51 130.64 3hxn n ALA 19 Ca 0.00 -0.47 -0.11 0.00 0.00 0.00 0.00 53.44 52.86 3hxn n ALA 19 Cb 0.00 -1.05 0.27 0.00 0.00 0.00 0.00 19.45 18.67 3hxn n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3hxn n HIS 20 N 0.14 2.55 0.00 0.00 -0.00 -0.93 -4.77 115.22 112.21 3hxn n HIS 20 Ca 0.08 -1.40 0.00 0.00 -0.00 0.00 0.00 57.72 56.41 3hxn n HIS 20 Cb 0.56 -0.75 0.00 0.00 -0.00 0.00 0.00 29.99 29.80 3hxn n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3hxn n ALA 21 N -0.48 -0.14 0.24 -1.41 0.00 -1.24 -0.10 120.51 117.38 3hxn n ALA 21 Ca 0.46 0.00 0.13 0.00 0.00 0.00 0.00 53.44 54.02 3hxn n ALA 21 Cb 1.45 0.12 0.68 0.00 0.00 0.00 0.00 19.45 21.70 3hxn n ALA 21 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 3hxn h GLY 22 N 0.00 0.00 0.00 0.00 0.00 -1.84 0.19 103.07 101.42 3hxn h GLY 22 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.33 3hxn h GLY 22 CO 0.00 0.00 -0.00 -2.09 0.00 0.00 0.00 176.54 174.45 3hxn h GLU 23 N 0.00 -0.00 -0.17 4.80 4.81 -1.78 -2.19 114.58 120.05 3hxn h GLU 23 Ca 0.00 0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.19 3hxn h GLU 23 Cb 0.39 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.76 3hxn h GLU 23 CO 0.00 0.89 -0.04 1.88 -0.73 0.00 0.00 179.01 181.01 3hxn h TYR 24 N -1.00 0.36 -0.40 0.92 0.99 0.76 -1.44 116.97 117.16 3hxn h TYR 24 Ca -0.00 -0.08 0.00 0.00 2.00 0.00 0.00 58.73 60.65 3hxn h TYR 24 Cb 0.89 -0.09 -0.02 0.00 1.00 0.00 0.00 36.73 38.51 3hxn h TYR 24 CO 0.25 0.59 0.26 0.78 -0.00 0.00 0.00 178.16 180.03 3hxn h GLY 25 N 0.04 0.57 2.00 3.88 0.00 -0.82 0.35 103.07 109.08 3hxn h GLY 25 Ca 0.04 -0.22 -0.18 0.00 0.00 0.00 0.00 47.33 46.98 3hxn h GLY 25 CO 0.02 0.21 -0.84 0.00 0.00 0.00 0.00 176.54 175.92 3hxn h ALA 26 N 1.74 0.59 -0.26 3.60 0.00 -1.26 -2.87 119.26 120.79 3hxn h ALA 26 Ca 0.15 -0.77 -0.18 0.00 0.00 0.00 0.00 54.91 54.11 3hxn h ALA 26 Cb -0.05 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 17.61 3hxn h ALA 26 CO -0.03 1.05 -0.56 1.49 0.00 0.00 0.00 179.25 181.20 3hxn h GLU 27 N 0.00 0.81 -0.65 0.00 4.81 -0.44 -2.51 114.58 116.60 3hxn h GLU 27 Ca -0.01 -0.52 -0.06 0.00 -0.13 0.00 0.00 59.36 58.64 3hxn h GLU 27 Cb 1.51 0.06 -0.03 0.00 0.63 0.00 0.00 28.75 30.93 3hxn h GLU 27 CO 0.11 1.15 0.17 0.00 -0.73 0.00 0.00 179.01 179.70 3hxn h ALA 28 N 0.74 1.07 -0.38 2.92 0.00 -0.99 0.65 119.26 123.27 3hxn h ALA 28 Ca 0.01 -0.23 -0.13 0.00 0.00 0.00 0.00 54.91 54.57 3hxn h ALA 28 Cb 1.16 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 3hxn h ALA 28 CO 0.12 0.62 -0.25 -0.07 0.00 0.00 0.00 179.25 179.67 3hxn h LEU 29 N 0.97 0.88 -0.89 0.00 3.38 -1.52 -1.86 115.31 116.25 3hxn h LEU 29 Ca 0.21 -0.43 -0.10 0.00 0.09 0.00 0.00 57.88 57.65 3hxn h LEU 29 Cb 0.33 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.82 3hxn h LEU 29 CO -0.00 1.12 -0.27 -0.08 0.09 0.00 0.00 178.44 179.29 3hxn h GLU 30 N 0.64 0.49 -0.54 1.13 4.81 -1.21 -0.69 114.58 119.21 3hxn h GLU 30 Ca 0.08 -0.20 -0.09 0.00 -0.13 0.00 0.00 59.36 59.02 3hxn h GLU 30 Cb 0.82 -0.02 -0.02 0.00 0.63 0.00 0.00 28.75 30.16 3hxn h GLU 30 CO 0.07 0.72 -0.01 0.00 -0.73 0.00 0.00 179.01 179.07 3hxn h ARG 31 N 0.43 0.96 -0.44 1.92 3.08 -0.75 -2.50 114.38 117.07 3hxn h ARG 31 Ca 0.06 -0.31 -0.06 0.00 0.07 0.00 0.00 59.98 59.74 3hxn h ARG 31 Cb 0.70 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.65 3hxn h ARG 31 CO 0.05 0.97 0.05 1.98 -1.07 0.00 0.00 179.97 181.96 3hxn h MET 32 N 0.84 0.75 -0.53 0.04 4.05 -0.96 -0.90 114.93 118.22 3hxn h MET 32 Ca 0.15 -0.21 -0.06 0.00 -0.28 0.00 0.00 59.70 59.30 3hxn h MET 32 Cb 0.55 -0.08 -0.02 0.00 -0.80 0.00 0.00 31.60 31.24 3hxn h MET 32 CO 0.03 0.79 0.10 0.74 0.23 0.00 0.00 176.91 178.80 3hxn h PHE 33 N 0.61 0.93 -0.11 1.39 0.04 -1.12 -0.32 116.94 118.35 3hxn h PHE 33 Ca 0.13 -0.12 -0.24 0.00 2.80 0.00 0.00 57.97 60.54 3hxn h PHE 33 Cb 0.42 -0.26 0.01 0.00 2.20 0.00 0.00 35.95 38.33 3hxn h PHE 33 CO 0.03 0.82 -0.86 -0.07 -0.60 0.00 0.00 178.31 177.64 3hxn h LEU 34 N 0.76 0.95 0.00 1.54 3.38 -1.42 -3.05 115.31 117.46 3hxn h LEU 34 Ca 0.16 -0.66 -0.21 0.00 0.09 0.00 0.00 57.88 57.27 3hxn h LEU 34 Cb 0.39 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.82 3hxn h LEU 34 CO 0.01 1.46 -0.99 0.28 0.09 0.00 0.00 178.44 179.29 3hxn h SER 35 N 0.51 0.00 -2.31 -0.43 0.02 -1.17 -3.39 113.55 106.77 3hxn h SER 35 Ca -0.08 0.00 -0.58 0.00 -0.84 0.00 0.00 61.79 60.29 3hxn h SER 35 Cb 1.50 0.00 -0.39 0.00 0.14 0.00 0.00 62.40 63.64 3hxn h SER 35 CO 0.17 0.98 -0.93 0.49 -1.14 0.00 0.00 176.83 176.41 3hxn n PHE 36 N -3.34 0.34 -0.14 3.45 3.01 -0.13 -4.99 117.46 115.66 3hxn n PHE 36 Ca -0.00 -3.62 0.28 0.00 1.01 0.00 0.00 57.45 55.11 3hxn n PHE 36 Cb 0.93 -0.16 0.70 0.00 -0.01 0.00 0.00 39.48 40.95 3hxn n PHE 36 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 3hxn h PRO 37 N 4.87 0.00 -0.16 -1.08 0.13 -1.70 0.04 132.00 134.10 3hxn h PRO 37 Ca 0.18 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 65.35 3hxn h PRO 37 Cb 0.85 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.97 3hxn h PRO 37 CO 0.50 0.00 0.19 1.79 -0.23 0.00 0.00 178.00 180.25 3hxn h THR 38 N 0.00 0.44 0.00 1.56 1.35 -1.90 0.10 112.91 114.47 3hxn h THR 38 Ca 0.40 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 66.26 3hxn h THR 38 Cb 1.84 0.85 0.00 0.00 -1.73 0.00 0.00 68.15 69.11 3hxn h THR 38 CO -0.00 0.00 0.00 0.35 -0.25 0.00 0.00 175.52 175.62 3hxn n THR 39 N -3.76 0.93 0.25 6.82 -2.24 -0.00 -2.48 114.28 113.80 3hxn n THR 39 Ca 0.01 0.24 0.14 0.00 -2.27 0.00 0.00 64.05 62.17 3hxn n THR 39 Cb 0.31 -1.04 0.39 0.00 -2.10 0.00 0.00 70.33 67.89 3hxn n THR 39 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 3hxn h LYS 40 N 0.00 0.00 -0.01 -0.78 1.57 -0.98 -3.16 116.57 113.21 3hxn h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3hxn h LYS 40 Cb 0.29 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.60 3hxn h LYS 40 CO 0.00 0.00 0.04 1.79 -0.57 0.00 0.00 179.45 180.71 3hxn h THR 41 N 0.00 0.12 -0.01 -0.16 1.35 -1.65 -1.29 112.91 111.27 3hxn h THR 41 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 3hxn h THR 41 Cb 0.79 0.97 0.00 0.00 -1.73 0.00 0.00 68.15 68.18 3hxn h THR 41 CO 0.00 0.00 -0.30 -1.22 -0.25 0.00 0.00 175.52 173.75 3hxn n TYR 42 N -3.24 0.00 -2.88 4.73 4.01 -1.19 -4.21 117.16 114.37 3hxn n TYR 42 Ca -0.03 0.00 -0.22 0.00 -0.16 0.00 0.00 57.90 57.49 3hxn n TYR 42 Cb 0.11 -0.13 -0.02 0.00 -0.31 0.00 0.00 39.34 38.98 3hxn n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 3hxn n PHE 43 N -0.74 2.50 0.17 -0.72 3.01 -0.49 -4.87 117.46 116.32 3hxn n PHE 43 Ca 0.11 -3.63 0.03 0.00 1.01 0.00 0.00 57.45 54.97 3hxn n PHE 43 Cb 0.35 -0.38 0.26 0.00 -0.01 0.00 0.00 39.48 39.70 3hxn n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 3hxn h PRO 44 N 2.91 0.00 -0.00 -1.08 0.13 -1.73 -2.89 132.00 129.34 3hxn h PRO 44 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 3hxn h PRO 44 Cb 0.80 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.93 3hxn h PRO 44 CO 0.70 0.48 -0.02 -2.39 -0.23 0.00 0.00 178.00 176.53 3hxn n HIS 45 N -3.62 0.00 -3.74 1.56 1.44 -1.26 -4.90 115.22 104.70 3hxn n HIS 45 Ca -0.01 0.00 -0.28 0.00 -2.01 0.00 0.00 57.72 55.42 3hxn n HIS 45 Cb 0.56 -0.07 -0.03 0.00 0.12 0.00 0.00 29.99 30.57 3hxn n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 3hxn s PHE 46 N -2.17 3.49 -0.40 -1.40 2.99 -1.09 -5.05 117.98 114.35 3hxn s PHE 46 Ca 0.40 0.34 -0.16 0.00 0.00 0.00 0.00 56.93 57.50 3hxn s PHE 46 Cb 0.21 -1.84 0.01 0.00 0.00 0.00 0.00 43.02 41.40 3hxn s PHE 46 CO 0.40 0.42 0.40 0.34 -0.00 0.00 0.00 175.22 176.77 3hxn s ASP 47 N -3.02 6.18 -0.06 1.36 -1.08 -1.26 -4.92 116.67 113.86 3hxn s ASP 47 Ca 0.38 -0.57 0.19 0.00 -0.52 0.00 0.00 52.55 52.03 3hxn s ASP 47 Cb -0.11 -2.21 0.65 0.00 -1.46 0.00 0.00 42.92 39.79 3hxn s ASP 47 CO 0.28 -0.49 1.56 0.18 0.52 0.00 0.00 175.17 177.22 3hxn n LEU 48 N 5.48 4.26 -4.54 -1.34 4.77 -1.26 -4.41 117.00 119.95 3hxn n LEU 48 Ca -0.08 -2.24 -0.29 0.00 -0.03 0.00 0.00 56.01 53.36 3hxn n LEU 48 Cb 0.48 -0.51 0.24 0.00 -2.33 0.00 0.00 43.42 41.29 3hxn n LEU 48 CO 0.44 0.88 0.57 -0.94 -1.33 0.00 0.00 177.39 177.00 3hxn s SER 49 N -0.99 0.99 0.10 -1.43 1.04 -1.26 -4.90 113.70 107.25 3hxn s SER 49 Ca 0.48 0.97 -0.31 0.00 0.48 0.00 0.00 55.95 57.56 3hxn s SER 49 Cb 0.28 -1.45 -0.10 0.00 0.10 0.00 0.00 66.02 64.86 3hxn s SER 49 CO 0.27 -4.12 1.79 -2.28 0.98 0.00 0.00 173.24 169.88 3hxn s HIS 50 N -2.77 2.15 -1.59 5.02 2.46 -1.26 -3.13 115.29 116.18 3hxn s HIS 50 Ca 0.69 0.04 0.00 0.00 0.47 0.00 0.00 55.06 56.26 3hxn s HIS 50 Cb -0.16 -4.12 0.00 0.00 -0.13 0.00 0.00 32.58 28.18 3hxn s HIS 50 CO 0.58 -4.62 0.00 0.41 -2.47 0.00 0.00 174.74 168.65 3hxn n GLY 51 N 4.19 1.03 3.73 1.59 0.00 -1.26 -4.99 105.19 109.48 3hxn n GLY 51 Ca 0.17 -0.25 -0.31 0.00 0.00 0.00 0.00 46.02 45.63 3hxn n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3hxn s SER 52 N -2.67 3.86 0.23 1.61 1.04 -1.18 -4.85 113.70 111.75 3hxn s SER 52 Ca 0.00 2.01 -0.03 0.00 0.48 0.00 0.00 55.95 58.42 3hxn s SER 52 Cb 0.00 -2.55 0.25 0.00 0.10 0.00 0.00 66.02 63.82 3hxn s SER 52 CO 0.00 -2.47 1.66 0.00 0.98 0.00 0.00 173.24 173.41 3hxn h ALA 53 N -1.33 0.94 -0.39 5.32 0.00 -1.94 -2.19 119.26 119.68 3hxn h ALA 53 Ca -0.44 -0.36 -0.06 0.00 0.00 0.00 0.00 54.91 54.05 3hxn h ALA 53 Cb 1.25 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 3hxn h ALA 53 CO 0.47 0.61 0.02 1.96 0.00 0.00 0.00 179.25 182.32 3hxn h GLN 54 N 0.61 0.67 -0.32 0.00 4.20 -1.92 -1.87 115.11 116.48 3hxn h GLN 54 Ca 0.09 -0.20 -0.04 0.00 0.06 0.00 0.00 58.65 58.55 3hxn h GLN 54 Cb 0.71 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 28.41 3hxn h GLN 54 CO 0.05 0.75 0.04 0.28 -0.67 0.00 0.00 178.83 179.29 3hxn h VAL 55 N 0.50 1.24 0.21 -0.54 2.07 -1.73 -0.67 116.25 117.32 3hxn h VAL 55 Ca 0.11 -0.85 0.01 0.00 0.82 0.00 0.00 66.70 66.79 3hxn h VAL 55 Cb 0.44 1.17 -0.04 0.00 -1.52 0.00 0.00 31.29 31.34 3hxn h VAL 55 CO 0.02 0.28 -0.50 0.50 0.02 0.00 0.00 177.57 177.88 3hxn h LYS 56 N 0.36 -0.76 0.00 1.57 3.64 -1.37 1.71 116.57 121.72 3hxn h LYS 56 Ca 0.10 0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.51 3hxn h LYS 56 Cb 0.37 0.17 -0.00 0.00 -0.41 0.00 0.00 32.23 32.36 3hxn h LYS 56 CO 0.01 -0.50 -0.09 0.78 -2.27 0.00 0.00 179.45 177.37 3hxn h GLY 57 N -0.79 0.00 1.59 5.01 0.00 -1.30 -0.80 103.07 106.79 3hxn h GLY 57 Ca -0.02 0.00 -0.28 0.00 0.00 0.00 0.00 47.33 47.03 3hxn h GLY 57 CO -0.22 0.00 -1.27 0.84 0.00 0.00 0.00 176.54 175.88 3hxn h HIS 58 N 0.00 0.49 -0.27 5.60 -0.00 0.17 -2.83 115.15 118.30 3hxn h HIS 58 Ca -0.00 -0.36 -0.10 0.00 -0.00 0.00 0.00 60.37 59.91 3hxn h HIS 58 Cb 0.18 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.41 27.56 3hxn h HIS 58 CO 0.00 1.29 -0.25 0.78 -0.00 0.00 0.00 177.93 179.75 3hxn h GLY 59 N 1.61 0.58 1.07 5.26 0.00 0.34 -1.47 103.07 110.45 3hxn h GLY 59 Ca -0.14 -0.48 -0.09 0.00 0.00 0.00 0.00 47.33 46.62 3hxn h GLY 59 CO 0.20 0.44 0.03 1.70 0.00 0.00 0.00 176.54 178.91 3hxn h LYS 60 N 0.47 1.06 -0.46 4.80 1.63 -1.22 -0.80 116.57 122.05 3hxn h LYS 60 Ca 0.07 -0.32 -0.03 0.00 -0.85 0.00 0.00 60.65 59.52 3hxn h LYS 60 Cb 0.69 -0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 32.19 3hxn h LYS 60 CO 0.05 1.02 0.18 0.87 -3.45 0.00 0.00 179.45 178.12 3hxn h LYS 61 N 0.96 0.70 -0.31 1.90 1.57 -1.09 -0.26 116.57 120.05 3hxn h LYS 61 Ca 0.18 -0.13 -0.04 0.00 -1.87 0.00 0.00 60.65 58.79 3hxn h LYS 61 Cb 0.52 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.71 3hxn h LYS 61 CO 0.02 0.64 0.05 0.28 -0.57 0.00 0.00 179.45 179.88 3hxn h VAL 62 N 0.61 1.23 -0.77 0.50 2.07 -1.19 -1.79 116.25 116.91 3hxn h VAL 62 Ca 0.15 -0.80 0.02 0.00 0.82 0.00 0.00 66.70 66.90 3hxn h VAL 62 Cb 0.21 1.16 -0.04 0.00 -1.52 0.00 0.00 31.29 31.10 3hxn h VAL 62 CO -0.01 0.26 0.51 0.00 0.02 0.00 0.00 177.57 178.35 3hxn h ALA 63 N 0.89 1.50 -0.10 1.67 0.00 -0.94 -0.50 119.26 121.78 3hxn h ALA 63 Ca 0.09 -0.04 -0.20 0.00 0.00 0.00 0.00 54.91 54.76 3hxn h ALA 63 Cb 0.34 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.84 3hxn h ALA 63 CO 0.01 0.44 -0.76 -0.44 0.00 0.00 0.00 179.25 178.50 3hxn h ASP 64 N 0.99 0.64 -0.86 0.00 3.32 -0.97 -2.25 116.42 117.29 3hxn h ASP 64 Ca 0.29 -0.43 -0.02 0.00 0.02 0.00 0.00 57.03 56.90 3hxn h ASP 64 Cb -0.03 -0.19 -0.04 0.00 0.22 0.00 0.00 39.33 39.29 3hxn h ASP 64 CO -0.08 1.19 0.47 0.00 -1.72 0.00 0.00 179.24 179.10 3hxn h ALA 65 N 0.80 1.19 0.00 3.45 0.00 -0.48 -0.37 119.26 123.85 3hxn h ALA 65 Ca -0.04 -0.13 -0.10 0.00 0.00 0.00 0.00 54.91 54.63 3hxn h ALA 65 Cb 1.35 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 18.78 3hxn h ALA 65 CO 0.14 0.65 -0.49 -0.07 0.00 0.00 0.00 179.25 179.47 3hxn h LEU 66 N 1.21 0.00 -0.38 0.00 3.38 -1.02 -1.63 115.31 116.87 3hxn h LEU 66 Ca 0.30 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 58.09 3hxn h LEU 66 Cb 0.04 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 3hxn h LEU 66 CO -0.05 0.49 -0.78 0.74 0.09 0.00 0.00 178.44 178.93 3hxn h THR 67 N 0.00 1.42 0.02 0.22 2.02 -0.72 -1.40 112.91 114.47 3hxn h THR 67 Ca -0.00 -2.31 -0.00 0.00 0.77 0.00 0.00 66.41 64.86 3hxn h THR 67 Cb 0.94 2.25 0.00 0.00 -1.74 0.00 0.00 68.15 69.60 3hxn h THR 67 CO 0.06 0.68 -0.01 -1.13 0.37 0.00 0.00 175.52 175.50 3hxn h ASN 68 N 0.19 -0.02 -0.82 4.18 -1.24 -0.95 -2.52 115.58 114.40 3hxn h ASN 68 Ca -0.04 -0.47 0.16 0.00 0.71 0.00 0.00 56.30 56.67 3hxn h ASN 68 Cb 1.37 0.00 -0.10 0.00 0.73 0.00 0.00 38.32 40.32 3hxn h ASN 68 CO 0.13 0.47 0.36 0.00 -1.29 0.00 0.00 177.43 177.09 3hxn h ALA 69 N 0.46 1.22 -0.67 1.57 0.00 -1.20 0.26 119.26 120.90 3hxn h ALA 69 Ca -0.00 0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.97 3hxn h ALA 69 Cb 0.49 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.33 3hxn h ALA 69 CO 0.00 -0.21 0.18 0.28 0.00 0.00 0.00 179.25 179.50 3hxn h VAL 70 N 0.48 1.25 0.00 0.00 2.07 -1.23 0.25 116.25 119.07 3hxn h VAL 70 Ca 0.47 -0.90 0.00 0.00 0.82 0.00 0.00 66.70 67.09 3hxn h VAL 70 Cb 0.75 0.54 0.00 0.00 -1.52 0.00 0.00 31.29 31.06 3hxn h VAL 70 CO -0.43 0.34 0.00 0.00 0.02 0.00 0.00 177.57 177.51 3hxn h ALA 71 N 1.20 1.00 -0.06 1.67 0.00 -0.14 -3.04 119.26 119.89 3hxn h ALA 71 Ca 0.21 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 3hxn h ALA 71 Cb 0.32 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 3hxn h ALA 71 CO -0.00 0.00 -0.50 0.72 0.00 0.00 0.00 179.25 179.46 3hxn n HIS 72 N -2.78 0.22 0.33 0.00 8.25 0.03 -4.82 115.22 116.44 3hxn n HIS 72 Ca 0.03 -1.55 0.17 0.00 -0.26 0.00 0.00 57.72 56.10 3hxn n HIS 72 Cb 0.38 -0.27 0.88 0.00 1.12 0.00 0.00 29.99 32.11 3hxn n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 3hxn h VAL 73 N 1.07 0.02 0.00 1.59 3.04 -0.42 0.35 116.25 121.90 3hxn h VAL 73 Ca 0.03 0.00 -0.15 0.00 -1.01 0.00 0.00 66.70 65.58 3hxn h VAL 73 Cb 1.06 0.72 -0.02 0.00 -2.01 0.00 0.00 31.29 31.04 3hxn h VAL 73 CO 0.06 0.00 -0.80 0.44 -1.01 0.00 0.00 177.57 176.26 3hxn h ASP 74 N 0.00 0.00 -1.06 3.17 3.32 -1.87 -3.38 116.42 116.59 3hxn h ASP 74 Ca 0.01 0.00 -0.41 0.00 0.02 0.00 0.00 57.03 56.65 3hxn h ASP 74 Cb 0.57 0.00 -0.41 0.00 0.22 0.00 0.00 39.33 39.72 3hxn h ASP 74 CO -0.00 0.64 -1.08 -0.67 -1.72 0.00 0.00 179.24 176.41 3hxn n ASP 75 N -3.19 2.26 -0.25 6.45 -0.08 0.12 -4.95 116.55 116.91 3hxn n ASP 75 Ca -0.01 -2.90 0.05 0.00 -1.51 0.00 0.00 54.79 50.41 3hxn n ASP 75 Cb 0.81 -0.51 0.18 0.00 2.34 0.00 0.00 41.12 43.94 3hxn n ASP 75 CO 0.00 0.00 0.00 0.24 0.12 0.00 0.00 177.20 177.56 3hxn h MET 76 N 2.85 0.41 -0.17 -0.67 2.86 -1.56 -0.91 114.93 117.74 3hxn h MET 76 Ca -0.00 -0.02 0.05 0.00 -2.06 0.00 0.00 59.70 57.66 3hxn h MET 76 Cb 1.14 -0.09 -0.01 0.00 0.06 0.00 0.00 31.60 32.70 3hxn h MET 76 CO 0.56 0.27 0.30 -1.00 1.06 0.00 0.00 176.91 178.10 3hxn h PRO 77 N 0.42 0.00 0.12 -0.22 0.13 -1.92 0.22 132.00 130.75 3hxn h PRO 77 Ca 0.40 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 65.25 3hxn h PRO 77 Cb 0.60 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.73 3hxn h PRO 77 CO -0.40 0.00 -1.41 -0.91 -0.23 0.00 0.00 178.00 175.05 3hxn h ASN 78 N 0.00 0.39 -0.08 1.44 4.21 -1.56 -3.00 115.58 116.97 3hxn h ASN 78 Ca 0.08 -0.86 -0.13 0.00 1.21 0.00 0.00 56.30 56.60 3hxn h ASN 78 Cb 0.69 -0.13 -0.01 0.00 -1.12 0.00 0.00 38.32 37.75 3hxn h ASN 78 CO -0.00 1.62 -0.37 0.00 -1.29 0.00 0.00 177.43 177.38 3hxn h ALA 79 N -0.04 0.86 -0.11 -0.83 0.00 -1.12 -3.01 119.26 115.01 3hxn h ALA 79 Ca -0.30 -0.43 0.00 0.00 0.00 0.00 0.00 54.91 54.18 3hxn h ALA 79 Cb 1.77 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.44 3hxn h ALA 79 CO 0.06 0.64 0.00 1.28 0.00 0.00 0.00 179.25 181.23 3hxn n LEU 80 N -4.04 1.73 -0.23 0.00 4.77 -0.04 -4.40 117.00 114.78 3hxn n LEU 80 Ca -0.01 -0.66 0.03 0.00 -0.03 0.00 0.00 56.01 55.33 3hxn n LEU 80 Cb 0.50 -0.07 0.13 0.00 -2.33 0.00 0.00 43.42 41.66 3hxn n LEU 80 CO 0.45 0.33 0.85 -1.28 -1.33 0.00 0.00 177.39 176.41 3hxn h SER 81 N 2.46 -0.25 -0.19 -1.43 0.87 -1.38 0.26 113.55 113.90 3hxn h SER 81 Ca 0.00 0.17 -0.11 0.00 -1.23 0.00 0.00 61.79 60.62 3hxn h SER 81 Cb 0.53 0.28 -0.01 0.00 -0.44 0.00 0.00 62.40 62.76 3hxn h SER 81 CO 0.00 -0.12 -0.25 0.00 -0.53 0.00 0.00 176.83 175.92 3hxn h ALA 82 N 1.62 0.95 -0.40 6.23 0.00 -1.82 -2.85 119.26 122.99 3hxn h ALA 82 Ca 0.37 -0.37 -0.16 0.00 0.00 0.00 0.00 54.91 54.75 3hxn h ALA 82 Cb 0.63 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 3hxn h ALA 82 CO -0.57 0.61 -0.36 1.25 0.00 0.00 0.00 179.25 180.17 3hxn h LEU 83 N 0.57 1.01 -1.84 0.00 5.85 -1.23 -2.21 115.31 117.47 3hxn h LEU 83 Ca 0.08 -0.45 0.11 0.00 0.84 0.00 0.00 57.88 58.45 3hxn h LEU 83 Cb 0.73 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.45 3hxn h LEU 83 CO 0.06 1.26 0.34 -1.28 -0.34 0.00 0.00 178.44 178.48 3hxn h SER 84 N 0.78 0.16 -0.03 1.25 0.87 -0.44 -1.10 113.55 115.05 3hxn h SER 84 Ca 0.07 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.63 3hxn h SER 84 Cb 0.96 -0.03 -0.00 0.00 -0.44 0.00 0.00 62.40 62.89 3hxn h SER 84 CO 0.09 0.09 -0.00 0.44 -0.53 0.00 0.00 176.83 176.92 3hxn h ASP 85 N 0.18 0.05 0.42 6.23 3.32 -1.17 -2.63 116.42 122.82 3hxn h ASP 85 Ca 0.23 -0.35 -0.01 0.00 0.02 0.00 0.00 57.03 56.92 3hxn h ASP 85 Cb 0.69 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 40.21 3hxn h ASP 85 CO -0.04 0.39 -0.35 0.25 -1.72 0.00 0.00 179.24 177.77 3hxn h LEU 86 N -0.28 -0.95 -2.29 1.55 5.85 -0.96 -0.25 115.31 117.98 3hxn h LEU 86 Ca 0.01 0.07 0.04 0.00 0.84 0.00 0.00 57.88 58.84 3hxn h LEU 86 Cb 0.37 0.30 -0.01 0.00 0.37 0.00 0.00 40.66 41.69 3hxn h LEU 86 CO 0.00 -0.49 0.19 0.45 -0.34 0.00 0.00 178.44 178.25 3hxn h HIS 87 N -0.75 0.00 0.02 1.25 3.86 -1.51 0.32 115.15 118.33 3hxn h HIS 87 Ca -0.05 0.00 -0.33 0.00 -1.16 0.00 0.00 60.37 58.83 3hxn h HIS 87 Cb 0.63 0.00 -0.05 0.00 1.06 0.00 0.00 27.41 29.05 3hxn h HIS 87 CO -0.15 0.00 -1.97 0.00 0.86 0.00 0.00 177.93 176.67 3hxn n ALA 88 N -2.26 1.42 -0.11 2.45 0.00 -0.99 -2.32 120.51 118.70 3hxn n ALA 88 Ca 0.01 -0.92 -0.15 0.00 0.00 0.00 0.00 53.44 52.39 3hxn n ALA 88 Cb 0.30 -0.61 -0.11 0.00 0.00 0.00 0.00 19.45 19.03 3hxn n ALA 88 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3hxn n HIS 89 N -3.03 0.00 -0.02 0.00 8.25 -0.12 -4.63 115.22 115.67 3hxn n HIS 89 Ca -0.25 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.20 3hxn n HIS 89 Cb 1.08 -0.87 -0.01 0.00 1.12 0.00 0.00 29.99 31.31 3hxn n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3hxn n LYS 90 N -3.08 0.11 -0.33 -0.41 4.76 0.11 -4.64 118.16 114.67 3hxn n LYS 90 Ca -0.38 0.04 0.09 0.00 -2.87 0.00 0.00 58.31 55.19 3hxn n LYS 90 Cb 0.95 -0.69 0.26 0.00 -1.84 0.00 0.00 35.03 33.70 3hxn n LYS 90 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 3hxn h LEU 91 N -0.21 0.73 -1.58 -0.35 3.38 -1.71 -3.46 115.31 112.12 3hxn h LEU 91 Ca 0.00 0.08 -0.46 0.00 0.09 0.00 0.00 57.88 57.59 3hxn h LEU 91 Cb 0.20 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 3hxn h LEU 91 CO 0.00 0.33 -0.83 0.54 0.09 0.00 0.00 178.44 178.57 3hxn n ARG 92 N -4.76 -4.52 -2.67 1.13 3.00 -0.98 -4.94 116.66 102.93 3hxn n ARG 92 Ca 0.19 0.54 -0.40 0.00 -0.01 0.00 0.00 57.85 58.18 3hxn n ARG 92 Cb 0.45 -5.08 -0.05 0.00 0.00 0.00 0.00 32.46 27.77 3hxn n ARG 92 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 3hxn s VAL 93 N -3.63 3.90 0.08 1.55 1.01 -1.22 -4.99 120.40 117.10 3hxn s VAL 93 Ca 0.21 1.90 -0.31 0.00 0.00 0.00 0.00 61.98 63.78 3hxn s VAL 93 Cb -0.11 -4.20 -0.07 0.00 0.00 0.00 0.00 36.38 32.00 3hxn s VAL 93 CO 0.84 0.44 1.36 -0.62 0.00 0.00 0.00 175.10 177.12 3hxn s ASP 94 N -1.11 6.88 0.59 3.32 2.15 -1.26 -4.89 116.67 122.35 3hxn s ASP 94 Ca 0.43 2.21 0.30 0.00 0.43 0.00 0.00 52.55 55.92 3hxn s ASP 94 Cb -0.27 -2.58 1.27 0.00 -0.30 0.00 0.00 42.92 41.04 3hxn s ASP 94 CO 0.34 -0.63 1.61 -0.65 -0.17 0.00 0.00 175.17 175.67 3hxn h PRO 95 N 7.06 0.00 -0.31 4.34 0.11 -1.99 -1.52 132.00 139.68 3hxn h PRO 95 Ca -0.41 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 65.65 3hxn h PRO 95 Cb 1.20 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.30 3hxn h PRO 95 CO 0.86 0.00 -0.01 -0.24 -0.21 0.00 0.00 178.00 178.40 3hxn h VAL 96 N 0.00 1.19 0.00 3.15 3.04 -2.03 -2.72 116.25 118.88 3hxn h VAL 96 Ca 0.42 -0.76 -0.02 0.00 -1.01 0.00 0.00 66.70 65.33 3hxn h VAL 96 Cb 2.23 0.97 -0.00 0.00 -2.01 0.00 0.00 31.29 32.48 3hxn h VAL 96 CO -0.00 0.26 -0.12 0.78 -1.01 0.00 0.00 177.57 177.48 3hxn h ASN 97 N 0.46 0.00 -0.27 3.17 2.35 -1.66 -2.99 115.58 116.64 3hxn h ASN 97 Ca 0.10 0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 55.82 3hxn h ASN 97 Cb 0.32 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.67 3hxn h ASN 97 CO 0.01 0.12 0.10 -0.26 -1.65 0.00 0.00 177.43 175.75 3hxn h PHE 98 N 0.00 0.48 -0.13 1.19 0.04 -1.63 -1.31 116.94 115.58 3hxn h PHE 98 Ca -0.00 -0.02 -0.19 0.00 2.80 0.00 0.00 57.97 60.56 3hxn h PHE 98 Cb 0.60 -0.15 -0.00 0.00 2.20 0.00 0.00 35.95 38.60 3hxn h PHE 98 CO 0.00 0.41 -0.70 0.87 -0.60 0.00 0.00 178.31 178.29 3hxn h LYS 99 N 0.48 0.56 -0.67 1.51 1.57 -1.66 -2.01 116.57 116.34 3hxn h LYS 99 Ca 0.11 -0.43 -0.05 0.00 -1.87 0.00 0.00 60.65 58.41 3hxn h LYS 99 Cb 0.16 0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.52 3hxn h LYS 99 CO -0.01 1.06 0.21 -0.07 -0.57 0.00 0.00 179.45 180.07 3hxn h LEU 100 N 0.40 0.97 -0.27 2.94 3.38 -1.41 -2.15 115.31 119.17 3hxn h LEU 100 Ca -0.03 -0.21 -0.15 0.00 0.09 0.00 0.00 57.88 57.59 3hxn h LEU 100 Cb 1.28 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 41.78 3hxn h LEU 100 CO 0.13 0.92 -0.42 0.25 0.09 0.00 0.00 178.44 179.41 3hxn h LEU 101 N 0.97 0.83 -0.94 1.67 5.85 -1.19 -2.74 115.31 119.76 3hxn h LEU 101 Ca 0.22 -0.52 0.09 0.00 0.84 0.00 0.00 57.88 58.51 3hxn h LEU 101 Cb 0.29 -0.24 -0.07 0.00 0.37 0.00 0.00 40.66 41.01 3hxn h LEU 101 CO -0.01 1.19 0.59 0.28 -0.34 0.00 0.00 178.44 180.15 3hxn h SER 102 N 0.50 0.90 -0.73 1.25 0.02 -1.16 -0.40 113.55 113.92 3hxn h SER 102 Ca 0.02 0.03 -0.04 0.00 -0.84 0.00 0.00 61.79 60.96 3hxn h SER 102 Cb 1.01 -0.15 -0.03 0.00 0.14 0.00 0.00 62.40 63.37 3hxn h SER 102 CO 0.10 0.53 0.30 -0.74 -1.14 0.00 0.00 176.83 175.88 3hxn h HIS 103 N 1.01 1.11 0.00 3.45 -0.00 -1.37 -0.30 115.15 119.05 3hxn h HIS 103 Ca 0.44 -0.08 -0.08 0.00 -0.00 0.00 0.00 60.37 60.65 3hxn h HIS 103 Cb 0.31 -0.34 -0.01 0.00 -0.00 0.00 0.00 27.41 27.37 3hxn h HIS 103 CO -0.02 0.84 -0.37 0.00 -0.00 0.00 0.00 177.93 178.38 3hxn h LEU 105 N 0.00 0.32 -0.67 0.00 4.07 -0.69 -2.52 115.31 115.82 3hxn h LEU 105 Ca -0.00 -0.68 0.08 0.00 0.08 0.00 0.00 57.88 57.36 3hxn h LEU 105 Cb 0.96 -0.10 -0.07 0.00 1.08 0.00 0.00 40.66 42.54 3hxn h LEU 105 CO 0.05 0.95 0.32 0.25 -1.08 0.00 0.00 178.44 178.93 3hxn h LEU 106 N -0.28 0.42 -1.08 1.67 5.85 -0.94 -0.99 115.31 119.96 3hxn h LEU 106 Ca -0.02 0.06 -0.07 0.00 0.84 0.00 0.00 57.88 58.68 3hxn h LEU 106 Cb 0.95 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.95 3hxn h LEU 106 CO 0.06 0.25 -0.10 0.58 -0.34 0.00 0.00 178.44 178.89 3hxn h VAL 107 N 0.57 1.23 -0.07 1.05 2.07 -1.43 0.15 116.25 119.81 3hxn h VAL 107 Ca 0.32 -0.99 -0.19 0.00 0.82 0.00 0.00 66.70 66.66 3hxn h VAL 107 Cb 0.33 1.09 0.01 0.00 -1.52 0.00 0.00 31.29 31.20 3hxn h VAL 107 CO -0.25 0.33 -0.71 0.74 0.02 0.00 0.00 177.57 177.70 3hxn h THR 108 N 0.50 1.34 -0.57 2.57 2.02 -0.94 -1.20 112.91 116.63 3hxn h THR 108 Ca 0.09 -2.01 -0.08 0.00 0.77 0.00 0.00 66.41 65.18 3hxn h THR 108 Cb 0.47 2.29 -0.02 0.00 -1.74 0.00 0.00 68.15 69.15 3hxn h THR 108 CO 0.03 0.61 0.04 -0.07 0.37 0.00 0.00 175.52 176.50 3hxn h LEU 109 N 0.22 0.93 -0.71 2.58 4.07 -1.11 -2.08 115.31 119.21 3hxn h LEU 109 Ca -0.07 -0.23 -0.06 0.00 0.08 0.00 0.00 57.88 57.60 3hxn h LEU 109 Cb 1.37 -0.25 -0.03 0.00 1.08 0.00 0.00 40.66 42.83 3hxn h LEU 109 CO 0.14 0.96 0.22 0.00 -1.08 0.00 0.00 178.44 178.69 3hxn h ALA 110 N 1.14 0.92 -0.00 1.53 0.00 -0.91 0.22 119.26 122.15 3hxn h ALA 110 Ca 0.17 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3hxn h ALA 110 Cb 0.47 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.99 3hxn h ALA 110 CO 0.02 0.60 -0.03 0.00 0.00 0.00 0.00 179.25 179.84 3hxn n ALA 111 N -2.43 2.58 0.02 0.00 0.00 -0.46 -3.54 120.51 116.68 3hxn n ALA 111 Ca 0.05 -0.18 0.01 0.00 0.00 0.00 0.00 53.44 53.32 3hxn n ALA 111 Cb 0.22 -1.45 -0.01 0.00 0.00 0.00 0.00 19.45 18.22 3hxn n ALA 111 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3hxn n HIS 112 N -1.18 0.00 -3.48 0.00 -0.00 -0.80 -4.86 115.22 104.89 3hxn n HIS 112 Ca 0.15 0.00 -0.27 0.00 -0.00 0.00 0.00 57.72 57.60 3hxn n HIS 112 Cb 0.24 -0.01 -0.09 0.00 -0.00 0.00 0.00 29.99 30.13 3hxn n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 3hxn n LEU 113 N -1.29 2.46 0.25 2.41 4.77 0.04 -4.92 117.00 120.73 3hxn n LEU 113 Ca -0.00 -5.14 0.18 0.00 -0.03 0.00 0.00 56.01 51.02 3hxn n LEU 113 Cb 0.02 -0.31 0.90 0.00 -2.33 0.00 0.00 43.42 41.70 3hxn n LEU 113 CO 0.02 1.97 1.15 1.55 -1.33 0.00 0.00 177.39 180.76 3hxn h PRO 114 N 4.57 0.00 0.03 3.23 0.13 -1.84 -2.57 132.00 135.55 3hxn h PRO 114 Ca 0.17 0.00 -0.38 0.00 -0.87 0.00 0.00 66.00 64.92 3hxn h PRO 114 Cb 0.75 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 31.82 3hxn h PRO 114 CO 0.69 0.00 -2.33 0.00 -0.23 0.00 0.00 178.00 176.13 3hxn n ALA 115 N -2.21 1.30 0.21 -0.56 0.00 -1.26 -4.54 120.51 113.44 3hxn n ALA 115 Ca 0.00 -0.98 0.10 0.00 0.00 0.00 0.00 53.44 52.57 3hxn n ALA 115 Cb 0.29 -0.28 0.22 0.00 0.00 0.00 0.00 19.45 19.68 3hxn n ALA 115 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3hxn h GLU 116 N 0.02 0.00 -3.85 0.00 3.07 -1.91 -3.39 114.58 108.52 3hxn h GLU 116 Ca -0.53 0.00 -0.75 0.00 -0.50 0.00 0.00 59.36 57.58 3hxn h GLU 116 Cb 1.96 0.00 -0.15 0.00 -0.84 0.00 0.00 28.75 29.72 3hxn h GLU 116 CO -0.03 0.14 1.99 0.34 -1.40 0.00 0.00 179.01 180.05 3hxn n PHE 117 N -3.16 3.43 -2.11 4.33 7.35 -0.99 -4.75 117.46 121.56 3hxn n PHE 117 Ca 0.03 -2.92 -0.28 0.00 -0.76 0.00 0.00 57.45 53.52 3hxn n PHE 117 Cb 0.54 -2.06 0.14 0.00 0.35 0.00 0.00 39.48 38.46 3hxn n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3hxn s THR 118 N 0.93 2.07 0.19 -2.13 -4.23 -1.26 -4.81 115.64 106.39 3hxn s THR 118 Ca 0.41 -0.17 -0.09 0.00 -1.18 0.00 0.00 61.69 60.66 3hxn s THR 118 Cb 0.07 -2.90 0.09 0.00 1.34 0.00 0.00 72.50 71.11 3hxn s THR 118 CO -0.00 0.00 1.69 -0.65 -0.54 0.00 0.00 174.62 175.12 3hxn h PRO 119 N -1.19 1.10 -0.02 3.99 0.11 -1.98 0.34 132.00 134.35 3hxn h PRO 119 Ca -0.43 -0.29 -0.01 0.00 0.11 0.00 0.00 66.00 65.39 3hxn h PRO 119 Cb 1.26 -0.13 -0.00 0.00 0.11 0.00 0.00 31.00 32.24 3hxn h PRO 119 CO 0.45 1.00 -0.01 0.00 -0.21 0.00 0.00 178.00 179.23 3hxn h ALA 120 N 1.05 0.03 -0.71 -0.75 0.00 -1.97 0.14 119.26 117.05 3hxn h ALA 120 Ca 0.20 -0.21 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 3hxn h ALA 120 Cb 0.43 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.18 3hxn h ALA 120 CO 0.01 -0.26 0.33 0.28 0.00 0.00 0.00 179.25 179.61 3hxn h VAL 121 N -0.34 1.23 -0.61 0.00 2.07 -1.84 -0.04 116.25 116.72 3hxn h VAL 121 Ca 0.00 -0.66 0.03 0.00 0.82 0.00 0.00 66.70 66.89 3hxn h VAL 121 Cb 0.41 0.34 -0.04 0.00 -1.52 0.00 0.00 31.29 30.48 3hxn h VAL 121 CO 0.00 0.28 0.37 -0.74 0.02 0.00 0.00 177.57 177.50 3hxn h HIS 122 N 1.01 0.70 -0.40 1.57 6.17 -0.78 0.12 115.15 123.53 3hxn h HIS 122 Ca 0.24 0.02 -0.12 0.00 0.71 0.00 0.00 60.37 61.23 3hxn h HIS 122 Cb 0.12 -0.23 -0.01 0.00 2.52 0.00 0.00 27.41 29.81 3hxn h HIS 122 CO 0.01 0.40 -0.22 0.00 0.71 0.00 0.00 177.93 178.83 3hxn h ALA 123 N 1.26 0.86 -0.06 5.26 0.00 -0.29 -2.28 119.26 124.01 3hxn h ALA 123 Ca 0.24 -0.37 -0.15 0.00 0.00 0.00 0.00 54.91 54.63 3hxn h ALA 123 Cb 0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 3hxn h ALA 123 CO -0.10 0.64 -0.64 0.77 0.00 0.00 0.00 179.25 179.92 3hxn h SER 124 N 0.69 0.27 -0.16 0.00 0.02 -0.34 -2.85 113.55 111.18 3hxn h SER 124 Ca 0.10 -0.16 -0.10 0.00 -0.84 0.00 0.00 61.79 60.79 3hxn h SER 124 Cb 0.74 -0.08 -0.00 0.00 0.14 0.00 0.00 62.40 63.20 3hxn h SER 124 CO 0.06 0.84 -0.27 -0.07 -1.14 0.00 0.00 176.83 176.24 3hxn h LEU 125 N 0.17 0.52 -0.45 5.07 3.38 -0.74 -1.64 115.31 121.63 3hxn h LEU 125 Ca -0.01 -0.53 0.06 0.00 0.09 0.00 0.00 57.88 57.49 3hxn h LEU 125 Cb 1.15 -0.15 -0.05 0.00 0.09 0.00 0.00 40.66 41.70 3hxn h LEU 125 CO 0.10 0.95 0.16 -0.78 0.09 0.00 0.00 178.44 178.96 3hxn h ASP 126 N 0.11 0.16 -0.29 -0.43 3.58 -1.43 0.25 116.42 118.36 3hxn h ASP 126 Ca 0.01 0.05 0.03 0.00 0.42 0.00 0.00 57.03 57.54 3hxn h ASP 126 Cb 0.85 0.04 -0.03 0.00 1.72 0.00 0.00 39.33 41.91 3hxn h ASP 126 CO 0.06 0.12 0.12 0.50 -2.88 0.00 0.00 179.24 177.16 3hxn h LYS 127 N 0.32 0.25 -0.16 0.28 3.64 -1.48 0.48 116.57 119.91 3hxn h LYS 127 Ca 0.21 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.59 3hxn h LYS 127 Cb 0.21 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 31.96 3hxn h LYS 127 CO -0.22 0.17 0.07 0.35 -2.27 0.00 0.00 179.45 177.54 3hxn h PHE 128 N 0.26 0.12 0.00 1.91 3.57 -0.35 -0.12 116.94 122.34 3hxn h PHE 128 Ca 0.13 0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.56 3hxn h PHE 128 Cb 0.08 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.78 3hxn h PHE 128 CO -0.12 0.07 -0.35 -0.07 -2.23 0.00 0.00 178.31 175.61 3hxn h LEU 129 N 0.15 0.00 -0.47 0.59 3.38 -0.27 -1.74 115.31 116.95 3hxn h LEU 129 Ca 0.07 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.92 3hxn h LEU 129 Cb 0.03 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.76 3hxn h LEU 129 CO -0.06 0.35 -0.56 0.00 0.09 0.00 0.00 178.44 178.26 3hxn h ALA 130 N 1.65 0.78 -0.10 1.53 0.00 -0.07 -2.16 119.26 120.89 3hxn h ALA 130 Ca -0.00 -0.51 -0.20 0.00 0.00 0.00 0.00 54.91 54.19 3hxn h ALA 130 Cb 0.68 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.38 3hxn h ALA 130 CO 0.05 0.70 -0.77 1.03 0.00 0.00 0.00 179.25 180.26 3hxn h SER 131 N 0.00 0.67 -0.19 0.00 0.87 -0.54 -1.50 113.55 112.86 3hxn h SER 131 Ca -0.01 -0.45 -0.10 0.00 -1.23 0.00 0.00 61.79 60.01 3hxn h SER 131 Cb 1.23 -0.20 -0.02 0.00 -0.44 0.00 0.00 62.40 62.97 3hxn h SER 131 CO 0.07 1.21 -0.19 0.58 -0.53 0.00 0.00 176.83 177.98 3hxn h VAL 132 N 0.37 1.26 -0.56 2.23 2.07 -1.24 -1.93 116.25 118.45 3hxn h VAL 132 Ca -0.04 -1.22 -0.10 0.00 0.82 0.00 0.00 66.70 66.15 3hxn h VAL 132 Cb 1.37 1.21 -0.02 0.00 -1.52 0.00 0.00 31.29 32.34 3hxn h VAL 132 CO 0.14 0.40 -0.03 0.28 0.02 0.00 0.00 177.57 178.38 3hxn h SER 133 N 0.55 1.00 -0.14 0.57 0.02 -1.24 -1.09 113.55 113.22 3hxn h SER 133 Ca 0.09 -0.32 0.04 0.00 -0.84 0.00 0.00 61.79 60.75 3hxn h SER 133 Cb 0.64 -0.27 -0.04 0.00 0.14 0.00 0.00 62.40 62.87 3hxn h SER 133 CO 0.05 1.08 -0.08 0.74 -1.14 0.00 0.00 176.83 177.48 3hxn h THR 134 N 0.90 0.76 -0.04 -2.27 2.02 -0.90 -1.99 112.91 111.38 3hxn h THR 134 Ca 0.15 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.33 3hxn h THR 134 Cb 0.59 0.76 -0.00 0.00 -1.74 0.00 0.00 68.15 67.75 3hxn h THR 134 CO 0.04 0.00 0.02 0.58 0.37 0.00 0.00 175.52 176.53 3hxn h VAL 135 N -0.07 1.11 0.00 3.16 2.07 -1.19 -1.97 116.25 119.36 3hxn h VAL 135 Ca 0.08 -0.33 0.00 0.00 0.82 0.00 0.00 66.70 67.27 3hxn h VAL 135 Cb 0.19 1.26 0.00 0.00 -1.52 0.00 0.00 31.29 31.22 3hxn h VAL 135 CO -0.19 0.09 0.00 0.18 0.02 0.00 0.00 177.57 177.67 3hxn n LEU 136 N -4.99 0.10 -0.02 2.57 4.77 -0.43 -1.16 117.00 117.83 3hxn n LEU 136 Ca -0.07 0.54 0.02 0.00 -0.03 0.00 0.00 56.01 56.48 3hxn n LEU 136 Cb 0.09 -0.55 0.03 0.00 -2.33 0.00 0.00 43.42 40.66 3hxn n LEU 136 CO 0.33 -0.56 0.50 1.07 -1.33 0.00 0.00 177.39 177.40 3hxn n THR 137 N -1.63 1.13 -0.20 -5.08 5.66 -0.77 -4.52 114.28 108.87 3hxn n THR 137 Ca -0.00 -1.22 -0.09 0.00 -3.05 0.00 0.00 64.05 59.69 3hxn n THR 137 Cb 0.02 0.36 0.02 0.00 -1.55 0.00 0.00 70.33 69.18 3hxn n THR 137 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 3hxn h SER 138 N 0.00 1.01 -0.27 1.09 0.02 -0.42 -3.24 113.55 111.74 3hxn h SER 138 Ca 0.00 -0.30 0.00 0.00 -0.84 0.00 0.00 61.79 60.65 3hxn h SER 138 Cb 0.65 -0.27 0.00 0.00 0.14 0.00 0.00 62.40 62.92 3hxn h SER 138 CO 0.00 1.06 0.00 0.29 -1.14 0.00 0.00 176.83 177.04 3hxn n LYS 139 N -4.22 1.66 -0.02 3.45 4.01 -1.26 -4.47 118.16 117.30 3hxn n LYS 139 Ca 0.02 -1.02 0.08 0.00 -0.51 0.00 0.00 58.31 56.88 3hxn n LYS 139 Cb 0.34 -1.25 0.47 0.00 -0.51 0.00 0.00 35.03 34.08 3hxn n LYS 139 CO 0.00 0.00 0.00 1.88 -1.11 0.00 0.00 177.40 178.17 3hxn h TYR 140 N 1.71 0.44 0.00 2.13 0.99 -1.85 -3.47 116.97 116.92 3hxn h TYR 140 Ca 0.00 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.74 3hxn h TYR 140 Cb 0.39 -0.15 0.00 0.00 1.00 0.00 0.00 36.73 37.97 3hxn h TYR 140 CO 0.18 0.25 0.00 2.89 -0.00 0.00 0.00 178.16 181.48