#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 3.84 1.12 7.52 1.43 -1.26 -5.03 118.68 126.30 3hxn s LEU 2 Ca 0.00 0.43 -0.14 0.00 -1.03 0.00 0.00 54.13 53.39 3hxn s LEU 2 Cb 0.00 -3.39 0.25 0.00 0.03 0.00 0.00 46.19 43.08 3hxn s LEU 2 CO 0.00 -1.09 1.06 -0.94 0.23 0.00 0.00 176.35 175.62 3hxn s SER 3 N 2.22 1.50 0.16 2.29 1.04 -1.26 -4.68 113.70 114.96 3hxn s SER 3 Ca 0.43 1.14 -0.16 0.00 0.48 0.00 0.00 55.95 57.83 3hxn s SER 3 Cb -0.09 -1.75 0.07 0.00 0.10 0.00 0.00 66.02 64.34 3hxn s SER 3 CO 0.26 -3.83 1.74 -0.65 0.98 0.00 0.00 173.24 171.75 3hxn h PRO 4 N -2.37 0.23 -0.84 4.02 0.11 -2.00 -1.60 132.00 129.55 3hxn h PRO 4 Ca -0.55 -0.01 0.05 0.00 0.11 0.00 0.00 66.00 65.59 3hxn h PRO 4 Cb 1.33 -0.05 -0.06 0.00 0.11 0.00 0.00 31.00 32.33 3hxn h PRO 4 CO 0.50 0.15 0.53 0.00 -0.21 0.00 0.00 178.00 178.97 3hxn h ALA 5 N 1.25 1.13 -0.46 -0.75 0.00 -2.00 -2.08 119.26 116.36 3hxn h ALA 5 Ca 0.17 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.07 3hxn h ALA 5 Cb 0.17 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.68 3hxn h ALA 5 CO -0.20 0.32 0.29 -0.44 0.00 0.00 0.00 179.25 179.22 3hxn h ASP 6 N 1.00 0.48 -0.82 0.00 3.32 -1.72 0.16 116.42 118.84 3hxn h ASP 6 Ca 0.35 -0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.38 3hxn h ASP 6 Cb 0.09 -0.11 -0.04 0.00 0.22 0.00 0.00 39.33 39.49 3hxn h ASP 6 CO -0.14 0.35 0.46 0.11 -1.72 0.00 0.00 179.24 178.30 3hxn h LYS 7 N 0.58 1.15 -0.28 3.56 1.57 -0.67 -0.44 116.57 122.04 3hxn h LYS 7 Ca 0.18 -0.13 -0.11 0.00 -1.87 0.00 0.00 60.65 58.72 3hxn h LYS 7 Cb -0.03 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.05 3hxn h LYS 7 CO -0.06 0.83 -0.26 1.15 -0.57 0.00 0.00 179.45 180.54 3hxn h THR 8 N 1.16 1.30 -0.72 -0.16 2.02 -1.11 -0.42 112.91 114.97 3hxn h THR 8 Ca 0.29 -1.42 0.02 0.00 0.77 0.00 0.00 66.41 66.08 3hxn h THR 8 Cb 0.01 1.59 -0.04 0.00 -1.74 0.00 0.00 68.15 67.98 3hxn h THR 8 CO -0.05 0.45 0.48 0.78 0.37 0.00 0.00 175.52 177.55 3hxn h ASN 9 N 0.40 0.78 0.12 4.18 2.35 -0.37 0.48 115.58 123.52 3hxn h ASN 9 Ca 0.05 -0.01 -0.01 0.00 -0.55 0.00 0.00 56.30 55.78 3hxn h ASN 9 Cb 0.82 -0.19 0.00 0.00 0.05 0.00 0.00 38.32 39.01 3hxn h ASN 9 CO 0.07 0.55 -0.06 0.58 -1.65 0.00 0.00 177.43 176.92 3hxn h VAL 10 N 0.92 0.94 -0.96 2.81 2.07 -0.98 -1.06 116.25 119.98 3hxn h VAL 10 Ca 0.28 -1.29 0.16 0.00 0.82 0.00 0.00 66.70 66.67 3hxn h VAL 10 Cb -0.01 1.62 -0.09 0.00 -1.52 0.00 0.00 31.29 31.29 3hxn h VAL 10 CO -0.07 0.26 0.61 0.11 0.02 0.00 0.00 177.57 178.49 3hxn h LYS 11 N -0.87 0.77 -0.09 1.57 1.57 -0.75 0.51 116.57 119.27 3hxn h LYS 11 Ca -0.02 -0.05 -0.09 0.00 -1.87 0.00 0.00 60.65 58.63 3hxn h LYS 11 Cb 0.55 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.69 3hxn h LYS 11 CO 0.03 0.51 -0.30 0.00 -0.57 0.00 0.00 179.45 179.11 3hxn h ALA 12 N 1.59 0.16 0.00 3.86 0.00 -0.98 -2.60 119.26 121.30 3hxn h ALA 12 Ca 0.51 -0.43 -0.16 0.00 0.00 0.00 0.00 54.91 54.83 3hxn h ALA 12 Cb 0.74 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 3hxn h ALA 12 CO -0.27 0.19 -0.78 0.00 0.00 0.00 0.00 179.25 178.39 3hxn h ALA 13 N 0.47 0.61 0.00 0.00 0.00 -0.28 -3.17 119.26 116.89 3hxn h ALA 13 Ca -0.01 -0.71 0.00 0.00 0.00 0.00 0.00 54.91 54.19 3hxn h ALA 13 Cb 0.93 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.60 3hxn h ALA 13 CO 0.06 0.97 0.00 2.35 0.00 0.00 0.00 179.25 182.64 3hxn h TRP 14 N 0.00 0.00 -0.08 0.00 2.91 -0.09 -3.32 115.95 115.38 3hxn h TRP 14 Ca -0.01 0.00 0.04 0.00 1.13 0.00 0.00 58.89 60.05 3hxn h TRP 14 Cb 1.47 0.00 -0.06 0.00 -0.51 0.00 0.00 29.16 30.07 3hxn h TRP 14 CO 0.00 0.00 -0.29 0.78 -1.03 0.00 0.00 178.44 177.90 3hxn h GLY 15 N 4.25 -0.40 2.00 2.65 0.00 -1.43 0.13 103.07 110.27 3hxn h GLY 15 Ca 0.00 0.35 -0.03 0.00 0.00 0.00 0.00 47.33 47.65 3hxn h GLY 15 CO 0.00 -0.22 -0.12 0.50 0.00 0.00 0.00 176.54 176.70 3hxn h LYS 16 N -0.39 0.00 0.00 4.80 1.57 -1.75 0.41 116.57 121.21 3hxn h LYS 16 Ca 0.08 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.86 3hxn h LYS 16 Cb 0.51 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.82 3hxn h LYS 16 CO -0.30 0.12 0.00 0.28 -0.57 0.00 0.00 179.45 178.98 3hxn n VAL 17 N -3.91 1.08 0.08 0.50 0.31 0.40 -3.99 118.33 112.80 3hxn n VAL 17 Ca -0.02 0.29 -0.07 0.00 -0.01 0.00 0.00 64.34 64.52 3hxn n VAL 17 Cb 0.21 -1.10 -0.04 0.00 -0.91 0.00 0.00 33.84 32.00 3hxn n VAL 17 CO 0.00 0.00 0.00 1.23 -1.32 0.00 0.00 176.83 176.74 3hxn h GLY 18 N 2.12 -1.09 0.00 2.92 0.00 0.35 -2.30 103.07 105.07 3hxn h GLY 18 Ca 0.00 0.51 0.00 0.00 0.00 0.00 0.00 47.33 47.84 3hxn h GLY 18 CO 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 176.54 176.18 3hxn n ALA 19 N -2.58 -0.24 0.32 3.60 0.00 -1.26 -2.99 120.51 117.37 3hxn n ALA 19 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.40 3hxn n ALA 19 Cb 0.18 0.16 0.00 0.00 0.00 0.00 0.00 19.45 19.78 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 -1.94 0.00 -0.33 0.00 8.25 -1.25 -4.33 115.22 115.62 3hxn n HIS 20 Ca 0.00 0.00 0.23 0.00 -0.26 0.00 0.00 57.72 57.69 3hxn n HIS 20 Cb 0.00 -0.02 0.44 0.00 1.12 0.00 0.00 29.99 31.53 3hxn n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3hxn h ALA 21 N 1.32 1.67 -0.26 -1.41 0.00 -1.31 0.82 119.26 120.09 3hxn h ALA 21 Ca 0.00 0.30 -0.13 0.00 0.00 0.00 0.00 54.91 55.07 3hxn h ALA 21 Cb 0.08 0.44 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 3hxn h ALA 21 CO 0.00 -0.74 -0.40 0.78 0.00 0.00 0.00 179.25 178.89 3hxn h GLY 22 N 0.03 0.66 0.95 0.00 0.00 -1.86 -1.50 103.07 101.35 3hxn h GLY 22 Ca 0.72 -0.65 -0.14 0.00 0.00 0.00 0.00 47.33 47.26 3hxn h GLY 22 CO -0.83 0.59 -0.40 -2.09 0.00 0.00 0.00 176.54 173.81 3hxn h GLU 23 N 0.50 0.64 -0.20 4.80 4.81 0.24 -2.87 114.58 122.50 3hxn h GLU 23 Ca 0.04 -0.41 -0.05 0.00 -0.13 0.00 0.00 59.36 58.82 3hxn h GLU 23 Cb 0.90 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 30.33 3hxn h GLU 23 CO 0.08 1.03 -0.06 1.88 -0.73 0.00 0.00 179.01 181.20 3hxn h TYR 24 N 0.33 0.45 -0.71 0.92 0.99 -1.11 -1.20 116.97 116.64 3hxn h TYR 24 Ca 0.01 -0.10 -0.07 0.00 2.00 0.00 0.00 58.73 60.57 3hxn h TYR 24 Cb 1.00 -0.11 -0.03 0.00 1.00 0.00 0.00 36.73 38.59 3hxn h TYR 24 CO 0.09 0.66 0.19 0.78 -0.00 0.00 0.00 178.16 179.88 3hxn h GLY 25 N 0.12 1.22 1.30 3.88 0.00 -1.37 -1.12 103.07 107.10 3hxn h GLY 25 Ca 0.05 -0.75 -0.18 0.00 0.00 0.00 0.00 47.33 46.44 3hxn h GLY 25 CO 0.02 0.70 -0.59 0.00 0.00 0.00 0.00 176.54 176.68 3hxn h ALA 26 N 1.09 0.54 -0.50 3.60 0.00 -1.53 -2.20 119.26 120.26 3hxn h ALA 26 Ca 0.23 -0.53 -0.04 0.00 0.00 0.00 0.00 54.91 54.57 3hxn h ALA 26 Cb 0.36 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 3hxn h ALA 26 CO -0.00 0.69 0.16 1.49 0.00 0.00 0.00 179.25 181.59 3hxn h GLU 27 N 0.55 0.73 0.00 0.00 4.81 -0.96 -0.62 114.58 119.08 3hxn h GLU 27 Ca 0.00 -0.12 -0.08 0.00 -0.13 0.00 0.00 59.36 59.03 3hxn h GLU 27 Cb 1.18 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 30.42 3hxn h GLU 27 CO 0.12 0.63 -0.39 0.00 -0.73 0.00 0.00 179.01 178.64 3hxn h ALA 28 N 1.47 1.04 -0.03 2.92 0.00 -1.08 -0.96 119.26 122.61 3hxn h ALA 28 Ca 0.17 -0.36 -0.26 0.00 0.00 0.00 0.00 54.91 54.46 3hxn h ALA 28 Cb 0.20 -0.06 0.02 0.00 0.00 0.00 0.00 17.79 17.95 3hxn h ALA 28 CO -0.01 0.49 -1.00 -0.07 0.00 0.00 0.00 179.25 178.66 3hxn h LEU 29 N 0.00 0.92 -0.24 0.00 3.38 -0.73 -2.80 115.31 115.83 3hxn h LEU 29 Ca -0.00 -0.71 -0.03 0.00 0.09 0.00 0.00 57.88 57.23 3hxn h LEU 29 Cb 0.87 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 41.33 3hxn h LEU 29 CO 0.05 1.51 0.05 -0.08 0.09 0.00 0.00 178.44 180.06 3hxn h GLU 30 N 0.42 0.40 -1.00 1.13 4.81 -0.82 -0.83 114.58 118.69 3hxn h GLU 30 Ca -0.12 -0.10 0.08 0.00 -0.13 0.00 0.00 59.36 59.09 3hxn h GLU 30 Cb 1.65 -0.05 -0.07 0.00 0.63 0.00 0.00 28.75 30.91 3hxn h GLU 30 CO 0.20 0.51 0.64 0.00 -0.73 0.00 0.00 179.01 179.63 3hxn h ARG 31 N 0.21 1.11 0.25 1.92 3.08 -1.27 -0.78 114.38 118.89 3hxn h ARG 31 Ca 0.08 -0.07 -0.01 0.00 0.07 0.00 0.00 59.98 60.05 3hxn h ARG 31 Cb 0.30 -0.25 0.00 0.00 0.08 0.00 0.00 29.97 30.10 3hxn h ARG 31 CO 0.00 0.73 -0.12 1.98 -1.07 0.00 0.00 179.97 181.50 3hxn h MET 32 N 1.14 -0.32 -0.36 0.04 4.05 -1.18 0.13 114.93 118.43 3hxn h MET 32 Ca 0.44 0.02 0.07 0.00 -0.28 0.00 0.00 59.70 59.95 3hxn h MET 32 Cb 0.22 0.07 -0.02 0.00 -0.80 0.00 0.00 31.60 31.08 3hxn h MET 32 CO -0.19 -0.05 0.25 0.74 0.23 0.00 0.00 176.91 177.89 3hxn h PHE 33 N -0.58 0.21 0.07 1.39 0.04 -0.84 0.14 116.94 117.37 3hxn h PHE 33 Ca -0.03 0.01 -0.26 0.00 2.80 0.00 0.00 57.97 60.48 3hxn h PHE 33 Cb 0.42 -0.07 -0.02 0.00 2.20 0.00 0.00 35.95 38.49 3hxn h PHE 33 CO 0.00 0.11 -1.36 -0.07 -0.60 0.00 0.00 178.31 176.40 3hxn h LEU 34 N 0.21 0.23 -1.05 1.54 3.38 -1.06 -3.27 115.31 115.30 3hxn h LEU 34 Ca 0.16 -0.76 -0.05 0.00 0.09 0.00 0.00 57.88 57.32 3hxn h LEU 34 Cb 0.39 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 41.05 3hxn h LEU 34 CO -0.03 1.57 -0.22 0.28 0.09 0.00 0.00 178.44 180.14 3hxn h SER 35 N -0.52 0.00 -2.13 -0.43 0.02 -0.57 -3.37 113.55 106.55 3hxn h SER 35 Ca -0.32 0.00 -0.56 0.00 -0.84 0.00 0.00 61.79 60.07 3hxn h SER 35 Cb 1.60 0.00 -0.38 0.00 0.14 0.00 0.00 62.40 63.76 3hxn h SER 35 CO -0.03 0.22 -1.03 0.49 -1.14 0.00 0.00 176.83 175.33 3hxn n PHE 36 N -3.35 -0.74 0.24 3.45 3.01 0.47 -5.01 117.46 115.52 3hxn n PHE 36 Ca 0.00 -3.38 0.09 0.00 1.01 0.00 0.00 57.45 55.17 3hxn n PHE 36 Cb 0.44 0.00 0.47 0.00 -0.01 0.00 0.00 39.48 40.38 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 4.80 0.00 0.00 -1.08 0.13 -1.73 -0.83 132.00 133.29 3hxn h PRO 37 Ca 0.16 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.25 3hxn h PRO 37 Cb 0.90 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.02 3hxn h PRO 37 CO 0.41 0.00 -0.21 1.79 -0.23 0.00 0.00 178.00 179.76 3hxn h THR 38 N 0.00 0.52 0.00 1.56 1.35 -1.92 -2.71 112.91 111.72 3hxn h THR 38 Ca 0.00 -1.06 -0.01 0.00 -0.55 0.00 0.00 66.41 64.78 3hxn h THR 38 Cb 0.81 1.73 -0.00 0.00 -1.73 0.00 0.00 68.15 68.97 3hxn h THR 38 CO 0.00 0.20 -0.07 0.71 -0.25 0.00 0.00 175.52 176.11 3hxn h THR 39 N 0.00 0.36 0.00 6.82 1.35 -1.48 -1.14 112.91 118.82 3hxn h THR 39 Ca -0.00 -0.39 -0.02 0.00 -0.55 0.00 0.00 66.41 65.44 3hxn h THR 39 Cb 0.72 1.28 -0.00 0.00 -1.73 0.00 0.00 68.15 68.42 3hxn h THR 39 CO 0.03 0.07 -0.10 0.11 -0.25 0.00 0.00 175.52 175.38 3hxn h LYS 40 N 0.00 0.00 -0.00 4.72 1.57 -1.68 -2.28 116.57 118.90 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 0.28 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.59 3hxn h LYS 40 CO 0.01 0.10 0.17 1.79 -0.57 0.00 0.00 179.45 180.95 3hxn h THR 41 N 0.00 0.01 -0.01 -0.16 1.35 -1.38 0.91 112.91 113.63 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 0.28 0.83 0.00 0.00 -1.73 0.00 0.00 68.15 67.53 3hxn h THR 41 CO 0.01 0.00 -0.14 -1.22 -0.25 0.00 0.00 175.52 173.92 3hxn n TYR 42 N -2.99 0.00 -2.60 4.73 4.01 -0.86 -4.19 117.16 115.27 3hxn n TYR 42 Ca -0.02 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.52 3hxn n TYR 42 Cb 0.23 -0.08 0.01 0.00 -0.31 0.00 0.00 39.34 39.19 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 -0.36 2.48 0.27 -0.72 3.01 0.32 -4.89 117.46 117.57 3hxn n PHE 43 Ca 0.15 -3.08 0.16 0.00 1.01 0.00 0.00 57.45 55.69 3hxn n PHE 43 Cb 0.34 -0.23 0.71 0.00 -0.01 0.00 0.00 39.48 40.30 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 2.78 0.00 -0.01 -1.08 0.13 -1.73 -1.74 132.00 130.34 3hxn h PRO 44 Ca 0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.26 3hxn h PRO 44 Cb 0.99 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.12 3hxn h PRO 44 CO 0.70 0.07 -0.01 -2.39 -0.23 0.00 0.00 178.00 176.14 3hxn n HIS 45 N -3.26 0.00 -3.53 1.56 1.44 -1.26 -4.90 115.22 105.27 3hxn n HIS 45 Ca -0.00 0.00 -0.24 0.00 -2.01 0.00 0.00 57.72 55.46 3hxn n HIS 45 Cb 0.29 -0.01 -0.02 0.00 0.12 0.00 0.00 29.99 30.37 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 -2.03 3.49 -0.46 -1.40 2.99 -0.66 -5.06 117.98 114.86 3hxn s PHE 46 Ca 0.39 0.30 -0.13 0.00 0.00 0.00 0.00 56.93 57.49 3hxn s PHE 46 Cb 0.21 -1.84 0.08 0.00 0.00 0.00 0.00 43.02 41.47 3hxn s PHE 46 CO 0.35 0.22 0.35 0.34 -0.00 0.00 0.00 175.22 176.48 3hxn s ASP 47 N -3.84 5.93 0.00 1.36 2.15 -1.26 -4.95 116.67 116.07 3hxn s ASP 47 Ca 0.39 -1.45 0.18 0.00 0.43 0.00 0.00 52.55 52.10 3hxn s ASP 47 Cb -0.10 -2.10 0.51 0.00 -0.30 0.00 0.00 42.92 40.93 3hxn s ASP 47 CO 0.33 -0.62 1.42 0.18 -0.17 0.00 0.00 175.17 176.31 3hxn n LEU 48 N 5.08 2.91 -4.76 -1.34 4.77 -1.26 -4.45 117.00 117.95 3hxn n LEU 48 Ca -0.11 -1.42 -0.39 0.00 -0.03 0.00 0.00 56.01 54.06 3hxn n LEU 48 Cb 0.43 -0.33 0.03 0.00 -2.33 0.00 0.00 43.42 41.21 3hxn n LEU 48 CO 0.44 0.71 1.02 -0.94 -1.33 0.00 0.00 177.39 177.29 3hxn s SER 49 N -1.11 5.63 0.53 -1.43 1.04 -1.26 -4.90 113.70 112.21 3hxn s SER 49 Ca 0.37 2.82 -0.19 0.00 0.48 0.00 0.00 55.95 59.42 3hxn s SER 49 Cb 0.20 -2.64 -0.10 0.00 0.10 0.00 0.00 66.02 63.57 3hxn s SER 49 CO 0.26 -1.33 0.54 1.57 0.98 0.00 0.00 173.24 175.26 3hxn n HIS 50 N -0.57 -0.59 -0.63 5.02 -0.00 -1.26 -1.33 115.22 115.86 3hxn n HIS 50 Ca 0.07 0.48 0.00 0.00 0.46 0.00 0.00 57.72 58.74 3hxn n HIS 50 Cb 0.44 -1.97 0.00 0.00 -0.12 0.00 0.00 29.99 28.33 3hxn n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 3hxn n GLY 51 N 1.77 0.61 3.61 1.57 0.00 -1.26 -4.95 105.19 106.53 3hxn n GLY 51 Ca 0.11 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.75 3hxn n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3hxn n SER 52 N 0.00 0.83 0.04 1.61 2.88 -0.44 -4.88 113.62 113.65 3hxn n SER 52 Ca 0.00 0.87 -0.13 0.00 -1.33 0.00 0.00 58.87 58.28 3hxn n SER 52 Cb 0.00 -1.37 -0.02 0.00 -0.75 0.00 0.00 64.21 62.07 3hxn n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3hxn h ALA 53 N 0.80 0.44 -0.02 -1.46 0.00 -1.89 -2.48 119.26 114.65 3hxn h ALA 53 Ca -0.47 -0.64 -0.00 0.00 0.00 0.00 0.00 54.91 53.80 3hxn h ALA 53 Cb 1.36 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.11 3hxn h ALA 53 CO 0.52 0.75 0.01 1.96 0.00 0.00 0.00 179.25 182.50 3hxn h GLN 54 N 0.34 0.02 -0.57 0.00 4.20 -1.91 0.67 115.11 117.86 3hxn h GLN 54 Ca -0.05 -0.00 0.07 0.00 0.06 0.00 0.00 58.65 58.73 3hxn h GLN 54 Cb 1.42 -0.01 -0.06 0.00 0.30 0.00 0.00 27.48 29.14 3hxn h GLN 54 CO 0.15 0.06 0.24 0.28 -0.67 0.00 0.00 178.83 178.89 3hxn h VAL 55 N -0.02 0.84 -0.34 -0.54 2.07 -1.77 0.59 116.25 117.08 3hxn h VAL 55 Ca 0.01 -0.15 -0.07 0.00 0.82 0.00 0.00 66.70 67.31 3hxn h VAL 55 Cb 0.04 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.17 3hxn h VAL 55 CO -0.00 0.08 -0.05 0.11 0.02 0.00 0.00 177.57 177.73 3hxn h LYS 56 N 0.44 0.63 0.59 1.57 1.57 -1.29 0.26 116.57 120.34 3hxn h LYS 56 Ca 0.27 -0.23 -0.02 0.00 -1.87 0.00 0.00 60.65 58.80 3hxn h LYS 56 Cb 0.28 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 3hxn h LYS 56 CO -0.25 0.79 -0.42 0.78 -0.57 0.00 0.00 179.45 179.79 3hxn h GLY 57 N 0.42 -1.08 1.96 3.86 0.00 0.13 -2.25 103.07 106.11 3hxn h GLY 57 Ca 0.09 0.47 -0.04 0.00 0.00 0.00 0.00 47.33 47.85 3hxn h GLY 57 CO 0.03 -0.37 -0.16 0.84 0.00 0.00 0.00 176.54 176.87 3hxn h HIS 58 N -0.97 0.06 -0.77 5.60 -0.00 0.10 -2.46 115.15 116.71 3hxn h HIS 58 Ca -0.07 -0.01 0.05 0.00 -0.00 0.00 0.00 60.37 60.35 3hxn h HIS 58 Cb 0.80 -0.02 -0.05 0.00 -0.00 0.00 0.00 27.41 28.15 3hxn h HIS 58 CO -0.14 0.22 0.51 0.78 -0.00 0.00 0.00 177.93 179.29 3hxn h GLY 59 N 0.58 1.07 1.67 5.26 0.00 0.09 -1.94 103.07 109.80 3hxn h GLY 59 Ca 0.01 -0.35 -0.19 0.00 0.00 0.00 0.00 47.33 46.80 3hxn h GLY 59 CO 0.02 0.28 -0.79 1.70 0.00 0.00 0.00 176.54 177.75 3hxn h LYS 60 N 0.88 0.31 -0.32 4.80 3.64 -0.95 -2.35 116.57 122.58 3hxn h LYS 60 Ca 0.32 -0.28 -0.10 0.00 -1.27 0.00 0.00 60.65 59.32 3hxn h LYS 60 Cb 0.15 0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.03 3hxn h LYS 60 CO -0.10 0.95 -0.23 0.87 -2.27 0.00 0.00 179.45 178.67 3hxn h LYS 61 N 0.20 0.61 -0.12 1.90 1.57 -1.27 0.69 116.57 120.16 3hxn h LYS 61 Ca -0.04 -0.23 -0.07 0.00 -1.87 0.00 0.00 60.65 58.44 3hxn h LYS 61 Cb 1.38 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.66 3hxn h LYS 61 CO 0.13 0.79 -0.20 0.28 -0.57 0.00 0.00 179.45 179.88 3hxn h VAL 62 N 0.54 1.38 -0.44 0.50 2.07 -1.35 -1.78 116.25 117.17 3hxn h VAL 62 Ca 0.08 -1.46 0.01 0.00 0.82 0.00 0.00 66.70 66.15 3hxn h VAL 62 Cb 0.69 2.05 -0.03 0.00 -1.52 0.00 0.00 31.29 32.48 3hxn h VAL 62 CO 0.05 0.42 0.28 0.00 0.02 0.00 0.00 177.57 178.34 3hxn h ALA 63 N 0.54 0.56 0.00 1.67 0.00 -1.31 -0.58 119.26 120.14 3hxn h ALA 63 Ca 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 3hxn h ALA 63 Cb 0.78 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.42 3hxn h ALA 63 CO 0.05 -0.02 -0.04 -0.44 0.00 0.00 0.00 179.25 178.79 3hxn h ASP 64 N 0.56 0.00 0.20 0.00 5.19 -0.82 0.26 116.42 121.80 3hxn h ASP 64 Ca 0.17 0.00 -0.32 0.00 -0.62 0.00 0.00 57.03 56.26 3hxn h ASP 64 Cb -0.03 0.00 0.04 0.00 0.18 0.00 0.00 39.33 39.52 3hxn h ASP 64 CO -0.06 0.04 -1.37 0.00 -3.12 0.00 0.00 179.24 174.73 3hxn h ALA 65 N 1.96 -0.10 -0.07 3.45 0.00 -0.71 -2.82 119.26 120.98 3hxn h ALA 65 Ca -0.00 -0.82 -0.12 0.00 0.00 0.00 0.00 54.91 53.98 3hxn h ALA 65 Cb 0.14 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 3hxn h ALA 65 CO 0.00 0.68 -0.49 -0.07 0.00 0.00 0.00 179.25 179.38 3hxn h LEU 66 N 0.19 0.20 -0.31 0.00 3.38 0.49 -1.01 115.31 118.25 3hxn h LEU 66 Ca -0.23 -0.09 -0.06 0.00 0.09 0.00 0.00 57.88 57.59 3hxn h LEU 66 Cb 2.05 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 42.74 3hxn h LEU 66 CO 0.26 0.66 -0.06 0.74 0.09 0.00 0.00 178.44 180.12 3hxn h THR 67 N 0.15 1.28 -0.71 0.22 2.02 -0.62 -1.36 112.91 113.89 3hxn h THR 67 Ca 0.01 -1.08 -0.00 0.00 0.77 0.00 0.00 66.41 66.10 3hxn h THR 67 Cb 0.92 1.36 -0.03 0.00 -1.74 0.00 0.00 68.15 68.65 3hxn h THR 67 CO 0.07 0.35 0.43 -1.13 0.37 0.00 0.00 175.52 175.61 3hxn h ASN 68 N 0.35 0.86 -0.41 4.18 -0.73 -1.30 -1.19 115.58 117.34 3hxn h ASN 68 Ca 0.08 -0.06 0.00 0.00 1.87 0.00 0.00 56.30 58.19 3hxn h ASN 68 Cb 0.54 -0.22 -0.02 0.00 0.27 0.00 0.00 38.32 38.89 3hxn h ASN 68 CO 0.03 0.67 0.27 0.00 -0.37 0.00 0.00 177.43 178.02 3hxn h ALA 69 N 1.23 0.53 -0.29 1.57 0.00 -1.06 -0.90 119.26 120.34 3hxn h ALA 69 Ca 0.26 -0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.17 3hxn h ALA 69 Cb -0.03 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.55 3hxn h ALA 69 CO -0.05 -0.01 0.05 0.28 0.00 0.00 0.00 179.25 179.52 3hxn h VAL 70 N 0.56 0.85 -0.99 0.00 2.07 -0.54 -0.04 116.25 118.17 3hxn h VAL 70 Ca 0.15 -0.05 0.09 0.00 0.82 0.00 0.00 66.70 67.71 3hxn h VAL 70 Cb -0.05 0.69 -0.07 0.00 -1.52 0.00 0.00 31.29 30.33 3hxn h VAL 70 CO -0.03 0.03 0.63 0.00 0.02 0.00 0.00 177.57 178.22 3hxn h ALA 71 N 1.22 1.48 -0.98 1.67 0.00 -0.61 -1.56 119.26 120.47 3hxn h ALA 71 Ca 0.13 -0.01 -0.66 0.00 0.00 0.00 0.00 54.91 54.38 3hxn h ALA 71 Cb 0.15 -0.26 -0.33 0.00 0.00 0.00 0.00 17.79 17.35 3hxn h ALA 71 CO -0.18 0.34 0.40 0.72 0.00 0.00 0.00 179.25 180.52 3hxn n HIS 72 N -4.54 3.10 0.11 0.00 8.25 -0.40 -4.71 115.22 117.02 3hxn n HIS 72 Ca 0.17 -2.73 0.20 0.00 -0.26 0.00 0.00 57.72 55.09 3hxn n HIS 72 Cb 0.26 -1.05 0.74 0.00 1.12 0.00 0.00 29.99 31.06 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 1.57 0.32 0.00 1.59 3.04 0.01 0.38 116.25 123.16 3hxn h VAL 73 Ca 0.52 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 66.21 3hxn h VAL 73 Cb 0.85 0.63 0.00 0.00 -2.01 0.00 0.00 31.29 30.75 3hxn h VAL 73 CO 1.32 0.00 -0.62 0.47 -1.01 0.00 0.00 177.57 177.73 3hxn n ASP 74 N -3.61 0.67 -2.33 3.17 8.00 -1.26 -4.02 116.55 117.17 3hxn n ASP 74 Ca 0.07 0.08 -0.18 0.00 0.71 0.00 0.00 54.79 55.48 3hxn n ASP 74 Cb 0.63 0.18 0.03 0.00 -0.02 0.00 0.00 41.12 41.93 3hxn n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 3hxn n ASP 75 N -2.04 3.85 -0.01 -2.24 2.03 0.13 -4.92 116.55 113.35 3hxn n ASP 75 Ca 0.03 -3.25 -0.10 0.00 0.52 0.00 0.00 54.79 51.99 3hxn n ASP 75 Cb 0.43 -0.40 -0.04 0.00 -0.72 0.00 0.00 41.12 40.38 3hxn n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 3hxn h MET 76 N 2.39 0.08 -0.49 -0.67 2.86 -1.55 0.21 114.93 117.76 3hxn h MET 76 Ca 0.20 -0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.82 3hxn h MET 76 Cb 1.36 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.98 3hxn h MET 76 CO 0.61 0.05 0.21 -1.35 1.06 0.00 0.00 176.91 177.50 3hxn h PRO 77 N 0.08 0.69 0.22 -0.22 0.11 -1.91 -2.88 132.00 128.09 3hxn h PRO 77 Ca 0.06 -0.09 -0.35 0.00 0.11 0.00 0.00 66.00 65.73 3hxn h PRO 77 Cb 0.05 -0.13 0.02 0.00 0.11 0.00 0.00 31.00 31.05 3hxn h PRO 77 CO -0.07 0.56 -1.63 -0.91 -0.21 0.00 0.00 178.00 175.73 3hxn h ASN 78 N 0.69 0.72 -0.10 -2.05 4.21 -1.94 -3.04 115.58 114.08 3hxn h ASN 78 Ca 0.17 -0.92 0.03 0.00 1.21 0.00 0.00 56.30 56.79 3hxn h ASN 78 Cb 0.11 -0.23 -0.00 0.00 -1.12 0.00 0.00 38.32 37.07 3hxn h ASN 78 CO -0.02 1.75 0.17 0.00 -1.29 0.00 0.00 177.43 178.04 3hxn h ALA 79 N 0.14 1.51 -0.26 -0.83 0.00 -0.58 -0.80 119.26 118.44 3hxn h ALA 79 Ca -0.31 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.60 3hxn h ALA 79 Cb 2.13 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.93 3hxn h ALA 79 CO 0.22 -0.22 0.00 1.28 0.00 0.00 0.00 179.25 180.53 3hxn n LEU 80 N -3.46 3.07 -0.28 0.00 4.77 -1.09 -4.76 117.00 115.24 3hxn n LEU 80 Ca -0.00 -2.35 0.04 0.00 -0.03 0.00 0.00 56.01 53.66 3hxn n LEU 80 Cb 0.26 -0.31 0.12 0.00 -2.33 0.00 0.00 43.42 41.17 3hxn n LEU 80 CO 0.23 0.69 0.73 -1.28 -1.33 0.00 0.00 177.39 176.43 3hxn h SER 81 N 1.62 -0.65 1.36 -1.43 0.87 -1.01 0.85 113.55 115.14 3hxn h SER 81 Ca 0.00 0.23 -0.06 0.00 -1.23 0.00 0.00 61.79 60.73 3hxn h SER 81 Cb 0.92 0.47 -0.01 0.00 -0.44 0.00 0.00 62.40 63.34 3hxn h SER 81 CO 0.06 -0.26 -0.28 0.00 -0.53 0.00 0.00 176.83 175.83 3hxn h ALA 82 N 1.80 0.88 0.00 6.23 0.00 -1.86 -2.49 119.26 123.82 3hxn h ALA 82 Ca 0.40 -0.26 -0.19 0.00 0.00 0.00 0.00 54.91 54.87 3hxn h ALA 82 Cb 0.66 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.37 3hxn h ALA 82 CO -0.80 0.36 -0.88 1.25 0.00 0.00 0.00 179.25 179.17 3hxn h LEU 83 N 0.00 0.00 -0.10 0.00 6.46 -1.26 -2.84 115.31 117.57 3hxn h LEU 83 Ca -0.00 0.00 -0.17 0.00 -0.12 0.00 0.00 57.88 57.59 3hxn h LEU 83 Cb 1.04 0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.95 3hxn h LEU 83 CO 0.04 0.88 -0.80 0.77 -0.62 0.00 0.00 178.44 178.71 3hxn h SER 84 N 0.00 0.00 -0.17 1.25 4.64 -1.06 -2.91 113.55 115.30 3hxn h SER 84 Ca -0.01 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.20 3hxn h SER 84 Cb 1.64 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.71 3hxn h SER 84 CO 0.11 0.80 -0.25 0.44 -0.87 0.00 0.00 176.83 177.06 3hxn h ASP 85 N 0.00 0.63 0.67 4.97 3.32 -1.45 -1.28 116.42 123.28 3hxn h ASP 85 Ca -0.01 -0.22 -0.03 0.00 0.02 0.00 0.00 57.03 56.78 3hxn h ASP 85 Cb 1.57 -0.17 0.01 0.00 0.22 0.00 0.00 39.33 40.95 3hxn h ASP 85 CO 0.10 0.86 -0.32 0.25 -1.72 0.00 0.00 179.24 178.42 3hxn h LEU 86 N 0.55 -0.76 -1.14 1.55 5.85 -1.53 -2.15 115.31 117.68 3hxn h LEU 86 Ca 0.08 0.03 0.13 0.00 0.84 0.00 0.00 57.88 58.95 3hxn h LEU 86 Cb 0.71 0.20 -0.08 0.00 0.37 0.00 0.00 40.66 41.86 3hxn h LEU 86 CO 0.05 -0.42 0.60 0.45 -0.34 0.00 0.00 178.44 178.78 3hxn h HIS 87 N -1.14 1.00 -0.03 1.25 3.86 -1.51 0.18 115.15 118.76 3hxn h HIS 87 Ca -0.09 0.03 -0.18 0.00 -1.16 0.00 0.00 60.37 58.96 3hxn h HIS 87 Cb 0.69 -0.32 0.01 0.00 1.06 0.00 0.00 27.41 28.85 3hxn h HIS 87 CO 0.02 0.39 -0.70 0.00 0.86 0.00 0.00 177.93 178.50 3hxn h ALA 88 N 1.57 0.13 0.00 2.45 0.00 -1.29 0.98 119.26 123.09 3hxn h ALA 88 Ca 0.47 -0.59 -0.08 0.00 0.00 0.00 0.00 54.91 54.71 3hxn h ALA 88 Cb 0.57 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 3hxn h ALA 88 CO -0.23 0.46 -1.91 0.72 0.00 0.00 0.00 179.25 178.28 3hxn n HIS 89 N -4.12 0.00 -0.07 0.00 8.25 -0.81 -4.40 115.22 114.08 3hxn n HIS 89 Ca -0.10 0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.23 3hxn n HIS 89 Cb 0.71 -0.52 -0.04 0.00 1.12 0.00 0.00 29.99 31.26 3hxn n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 3hxn n LYS 90 N -2.26 0.34 0.12 -0.41 3.00 0.52 -4.78 118.16 114.69 3hxn n LYS 90 Ca -0.09 0.14 -0.23 0.00 -0.00 0.00 0.00 58.31 58.13 3hxn n LYS 90 Cb 0.62 -1.08 -0.15 0.00 0.00 0.00 0.00 35.03 34.43 3hxn n LYS 90 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 3hxn h LEU 91 N -0.59 0.82 -2.21 3.14 3.38 -1.33 -3.48 115.31 115.03 3hxn h LEU 91 Ca -0.27 -0.89 -0.48 0.00 0.09 0.00 0.00 57.88 56.33 3hxn h LEU 91 Cb 1.09 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 41.56 3hxn h LEU 91 CO -0.17 1.64 -0.90 0.54 0.09 0.00 0.00 178.44 179.65 3hxn n ARG 92 N -3.80 -2.91 -2.76 1.13 3.00 0.34 -4.93 116.66 106.73 3hxn n ARG 92 Ca -0.15 0.42 -0.41 0.00 -0.01 0.00 0.00 57.85 57.69 3hxn n ARG 92 Cb 1.03 -4.43 -0.04 0.00 0.00 0.00 0.00 32.46 29.01 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 -3.83 4.61 0.11 1.55 1.01 -1.25 -4.98 120.40 117.62 3hxn s VAL 93 Ca 0.11 2.01 -0.31 0.00 0.00 0.00 0.00 61.98 63.79 3hxn s VAL 93 Cb -0.04 -4.30 -0.09 0.00 0.00 0.00 0.00 36.38 31.95 3hxn s VAL 93 CO 0.88 0.29 1.65 -0.62 0.00 0.00 0.00 175.10 177.30 3hxn s ASP 94 N 0.21 6.57 0.58 3.32 2.15 -1.26 -4.86 116.67 123.39 3hxn s ASP 94 Ca 0.47 2.57 0.34 0.00 0.43 0.00 0.00 52.55 56.35 3hxn s ASP 94 Cb -0.22 -2.57 1.34 0.00 -0.30 0.00 0.00 42.92 41.16 3hxn s ASP 94 CO 0.29 -0.88 1.60 -0.65 -0.17 0.00 0.00 175.17 175.36 3hxn h PRO 95 N 7.84 0.00 -0.24 4.34 0.11 -2.00 -1.62 132.00 140.44 3hxn h PRO 95 Ca -0.43 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.66 3hxn h PRO 95 Cb 1.20 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 3hxn h PRO 95 CO 0.93 0.00 0.05 -0.39 -0.21 0.00 0.00 178.00 178.37 3hxn h VAL 96 N 0.00 1.13 0.00 3.15 -1.51 -2.03 -2.89 116.25 114.09 3hxn h VAL 96 Ca 0.52 -0.45 -0.04 0.00 -1.23 0.00 0.00 66.70 65.49 3hxn h VAL 96 Cb 2.51 0.90 -0.01 0.00 -2.13 0.00 0.00 31.29 32.56 3hxn h VAL 96 CO -0.01 0.16 -0.21 0.78 -1.23 0.00 0.00 177.57 177.06 3hxn h ASN 97 N 0.34 0.00 -0.33 4.19 2.35 -1.66 -2.39 115.58 118.07 3hxn h ASN 97 Ca 0.08 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 55.81 3hxn h ASN 97 Cb 0.16 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.51 3hxn h ASN 97 CO -0.00 0.21 0.16 -0.26 -1.65 0.00 0.00 177.43 175.88 3hxn h PHE 98 N 0.00 0.52 -0.64 1.19 0.04 -1.70 -0.69 116.94 115.66 3hxn h PHE 98 Ca -0.00 -0.01 -0.08 0.00 2.80 0.00 0.00 57.97 60.68 3hxn h PHE 98 Cb 0.39 -0.17 -0.03 0.00 2.20 0.00 0.00 35.95 38.35 3hxn h PHE 98 CO 0.00 0.41 0.10 -0.22 -0.60 0.00 0.00 178.31 178.00 3hxn h LYS 99 N 0.53 1.05 -0.01 1.51 3.64 -1.57 0.55 116.57 122.26 3hxn h LYS 99 Ca 0.13 -0.27 -0.00 0.00 -1.27 0.00 0.00 60.65 59.24 3hxn h LYS 99 Cb 0.10 -0.13 -0.00 0.00 -0.41 0.00 0.00 32.23 31.79 3hxn h LYS 99 CO -0.01 0.97 0.00 -0.07 -2.27 0.00 0.00 179.45 178.06 3hxn h LEU 100 N 0.99 0.02 -0.12 5.20 3.38 -1.35 -2.36 115.31 121.07 3hxn h LEU 100 Ca 0.20 -0.29 -0.00 0.00 0.09 0.00 0.00 57.88 57.88 3hxn h LEU 100 Cb 0.43 -0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 3hxn h LEU 100 CO 0.01 0.30 0.07 0.25 0.09 0.00 0.00 178.44 179.16 3hxn h LEU 101 N -0.27 0.16 -0.97 1.67 5.85 -0.94 -2.59 115.31 118.22 3hxn h LEU 101 Ca 0.00 -0.08 0.17 0.00 0.84 0.00 0.00 57.88 58.81 3hxn h LEU 101 Cb 0.29 -0.04 -0.10 0.00 0.37 0.00 0.00 40.66 41.18 3hxn h LEU 101 CO 0.00 0.19 0.57 0.28 -0.34 0.00 0.00 178.44 179.15 3hxn h SER 102 N 0.10 0.75 -0.04 1.25 0.02 -0.89 0.97 113.55 115.71 3hxn h SER 102 Ca 0.04 0.09 -0.10 0.00 -0.84 0.00 0.00 61.79 60.99 3hxn h SER 102 Cb 0.07 -0.04 -0.01 0.00 0.14 0.00 0.00 62.40 62.56 3hxn h SER 102 CO -0.01 0.29 -0.27 -0.74 -1.14 0.00 0.00 176.83 174.97 3hxn h HIS 103 N 0.76 0.53 -0.04 3.45 -0.00 -1.20 -2.13 115.15 116.53 3hxn h HIS 103 Ca 0.54 -0.11 -0.17 0.00 -0.00 0.00 0.00 60.37 60.63 3hxn h HIS 103 Cb 0.79 -0.13 -0.01 0.00 -0.00 0.00 0.00 27.41 28.06 3hxn h HIS 103 CO -0.03 0.70 -0.72 0.00 -0.00 0.00 0.00 177.93 177.88 3hxn h LEU 105 N 0.14 0.62 -0.70 0.00 3.38 -0.81 -1.02 115.31 116.92 3hxn h LEU 105 Ca -0.02 -0.24 -0.12 0.00 0.09 0.00 0.00 57.88 57.58 3hxn h LEU 105 Cb 1.28 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.85 3hxn h LEU 105 CO 0.11 0.89 -0.33 -0.07 0.09 0.00 0.00 178.44 179.14 3hxn h LEU 106 N 0.52 0.66 -0.47 1.67 4.07 -1.29 -1.05 115.31 119.41 3hxn h LEU 106 Ca 0.06 -0.27 -0.15 0.00 0.08 0.00 0.00 57.88 57.60 3hxn h LEU 106 Cb 0.79 -0.18 -0.01 0.00 1.08 0.00 0.00 40.66 42.34 3hxn h LEU 106 CO 0.06 0.94 -0.37 0.58 -1.08 0.00 0.00 178.44 178.57 3hxn h VAL 107 N 0.54 1.28 -0.52 1.22 2.07 -1.02 -0.72 116.25 119.09 3hxn h VAL 107 Ca 0.06 -1.55 -0.07 0.00 0.82 0.00 0.00 66.70 65.96 3hxn h VAL 107 Cb 0.82 1.40 -0.02 0.00 -1.52 0.00 0.00 31.29 31.97 3hxn h VAL 107 CO 0.07 0.51 0.03 0.74 0.02 0.00 0.00 177.57 178.94 3hxn h THR 108 N 0.70 1.25 -0.03 2.57 2.02 -1.01 -0.08 112.91 118.33 3hxn h THR 108 Ca 0.06 -1.00 -0.20 0.00 0.77 0.00 0.00 66.41 66.03 3hxn h THR 108 Cb 0.95 0.81 -0.00 0.00 -1.74 0.00 0.00 68.15 68.17 3hxn h THR 108 CO 0.09 0.36 -0.85 -0.07 0.37 0.00 0.00 175.52 175.42 3hxn h LEU 109 N 0.81 0.47 -0.24 2.58 3.38 -1.10 -2.85 115.31 118.35 3hxn h LEU 109 Ca 0.16 -0.35 -0.01 0.00 0.09 0.00 0.00 57.88 57.77 3hxn h LEU 109 Cb 0.44 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.04 3hxn h LEU 109 CO 0.02 1.12 0.12 0.00 0.09 0.00 0.00 178.44 179.79 3hxn h ALA 110 N 0.85 0.31 0.00 1.53 0.00 -0.66 0.25 119.26 121.54 3hxn h ALA 110 Ca -0.05 -0.09 -0.05 0.00 0.00 0.00 0.00 54.91 54.72 3hxn h ALA 110 Cb 1.46 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.15 3hxn h ALA 110 CO 0.14 -0.13 -0.23 0.00 0.00 0.00 0.00 179.25 179.03 3hxn h ALA 111 N 0.98 1.60 0.01 0.00 0.00 -1.06 -3.28 119.26 117.51 3hxn h ALA 111 Ca 0.08 -0.21 -0.37 0.00 0.00 0.00 0.00 54.91 54.42 3hxn h ALA 111 Cb 0.12 -0.04 -0.07 0.00 0.00 0.00 0.00 17.79 17.80 3hxn h ALA 111 CO -0.01 0.29 -2.33 0.72 0.00 0.00 0.00 179.25 177.92 3hxn n HIS 112 N -4.24 0.16 -3.26 0.00 -0.00 -1.08 -4.74 115.22 102.06 3hxn n HIS 112 Ca -0.02 0.05 -0.28 0.00 -0.00 0.00 0.00 57.72 57.47 3hxn n HIS 112 Cb 0.29 -1.03 -0.06 0.00 -0.00 0.00 0.00 29.99 29.19 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 -2.95 4.16 -0.23 2.41 4.77 0.85 -4.90 117.00 121.11 3hxn n LEU 113 Ca -0.35 -5.50 0.03 0.00 -0.03 0.00 0.00 56.01 50.16 3hxn n LEU 113 Cb 1.10 -0.68 0.27 0.00 -2.33 0.00 0.00 43.42 41.78 3hxn n LEU 113 CO 0.39 2.12 1.24 1.55 -1.33 0.00 0.00 177.39 181.36 3hxn h PRO 114 N 3.91 0.93 -0.43 3.23 0.13 -1.78 0.14 132.00 138.13 3hxn h PRO 114 Ca 0.19 -0.06 -0.01 0.00 -0.87 0.00 0.00 66.00 65.25 3hxn h PRO 114 Cb 0.61 -0.21 -0.02 0.00 0.13 0.00 0.00 31.00 31.51 3hxn h PRO 114 CO 0.86 0.62 0.21 0.00 -0.23 0.00 0.00 178.00 179.46 3hxn h ALA 115 N 1.54 0.56 0.00 -0.56 0.00 -1.93 -3.15 119.26 115.73 3hxn h ALA 115 Ca 0.32 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.12 3hxn h ALA 115 Cb 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.68 3hxn h ALA 115 CO -0.09 0.11 -0.68 1.05 0.00 0.00 0.00 179.25 179.64 3hxn h GLU 116 N 0.56 0.00 -4.20 0.00 9.09 -1.85 -3.40 114.58 114.77 3hxn h GLU 116 Ca 0.15 0.00 -0.72 0.00 0.05 0.00 0.00 59.36 58.84 3hxn h GLU 116 Cb 0.11 0.00 -0.09 0.00 -1.65 0.00 0.00 28.75 27.11 3hxn h GLU 116 CO -0.02 0.00 2.50 0.34 0.05 0.00 0.00 179.01 181.88 3hxn n PHE 117 N -2.38 3.66 -2.84 2.06 7.35 -0.00 -4.71 117.46 120.60 3hxn n PHE 117 Ca 0.02 -2.94 -0.26 0.00 -0.76 0.00 0.00 57.45 53.52 3hxn n PHE 117 Cb 0.48 -2.35 0.00 0.00 0.35 0.00 0.00 39.48 37.96 3hxn n PHE 117 CO 0.00 0.00 0.00 -0.08 -0.76 0.00 0.00 176.76 175.92 3hxn s THR 118 N 2.36 4.71 0.32 -2.13 -1.32 -1.26 -4.82 115.64 113.50 3hxn s THR 118 Ca 0.45 -0.08 0.09 0.00 -1.21 0.00 0.00 61.69 60.95 3hxn s THR 118 Cb 0.10 -3.77 0.32 0.00 -1.51 0.00 0.00 72.50 67.63 3hxn s THR 118 CO -0.03 -0.67 1.75 -0.65 -2.21 0.00 0.00 174.62 172.81 3hxn h PRO 119 N 0.34 0.60 -0.20 7.08 0.11 -1.98 0.36 132.00 138.30 3hxn h PRO 119 Ca -0.47 -0.04 -0.18 0.00 0.11 0.00 0.00 66.00 65.42 3hxn h PRO 119 Cb 1.22 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.20 3hxn h PRO 119 CO 0.61 0.39 -0.58 0.00 -0.21 0.00 0.00 178.00 178.21 3hxn h ALA 120 N 1.69 0.34 -0.00 -0.75 0.00 -1.96 -0.90 119.26 117.69 3hxn h ALA 120 Ca 0.62 -0.53 -0.12 0.00 0.00 0.00 0.00 54.91 54.88 3hxn h ALA 120 Cb 1.16 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.89 3hxn h ALA 120 CO -0.43 0.58 -0.57 0.28 0.00 0.00 0.00 179.25 179.11 3hxn h VAL 121 N 0.47 1.41 -0.19 0.00 2.07 -1.72 -1.07 116.25 117.23 3hxn h VAL 121 Ca -0.02 -1.96 -0.02 0.00 0.82 0.00 0.00 66.70 65.53 3hxn h VAL 121 Cb 1.20 2.05 -0.01 0.00 -1.52 0.00 0.00 31.29 33.02 3hxn h VAL 121 CO 0.13 0.56 0.04 -0.74 0.02 0.00 0.00 177.57 177.58 3hxn h HIS 122 N 0.01 0.33 -0.38 1.57 6.17 -0.14 -0.97 115.15 121.74 3hxn h HIS 122 Ca -0.01 -0.04 -0.03 0.00 0.71 0.00 0.00 60.37 61.01 3hxn h HIS 122 Cb 1.01 -0.09 -0.02 0.00 2.52 0.00 0.00 27.41 30.83 3hxn h HIS 122 CO 0.00 0.44 0.12 0.00 0.71 0.00 0.00 177.93 179.20 3hxn h ALA 123 N 0.85 0.50 -0.70 5.26 0.00 -0.95 -2.38 119.26 121.84 3hxn h ALA 123 Ca 0.06 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 3hxn h ALA 123 Cb 0.28 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 3hxn h ALA 123 CO 0.00 0.13 0.40 0.77 0.00 0.00 0.00 179.25 180.55 3hxn h SER 124 N 0.46 0.86 0.07 0.00 0.02 -1.07 -1.10 113.55 112.79 3hxn h SER 124 Ca 0.12 -0.08 -0.10 0.00 -0.84 0.00 0.00 61.79 60.89 3hxn h SER 124 Cb 0.24 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.55 3hxn h SER 124 CO -0.01 0.69 -0.32 -0.07 -1.14 0.00 0.00 176.83 175.98 3hxn h LEU 125 N 0.96 0.38 -0.28 5.07 3.38 -1.16 0.41 115.31 124.06 3hxn h LEU 125 Ca 0.25 -0.14 -0.05 0.00 0.09 0.00 0.00 57.88 58.03 3hxn h LEU 125 Cb 0.01 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 3hxn h LEU 125 CO -0.04 0.69 -0.00 -0.78 0.09 0.00 0.00 178.44 178.40 3hxn h ASP 126 N 0.32 0.49 -0.34 -0.43 3.58 -1.08 0.82 116.42 119.77 3hxn h ASP 126 Ca 0.04 -0.31 -0.08 0.00 0.42 0.00 0.00 57.03 57.10 3hxn h ASP 126 Cb 0.73 -0.13 -0.02 0.00 1.72 0.00 0.00 39.33 41.63 3hxn h ASP 126 CO 0.06 0.68 -0.04 0.11 -2.88 0.00 0.00 179.24 177.17 3hxn h LYS 127 N 0.28 0.74 -0.12 0.28 1.57 -0.93 -1.45 116.57 116.94 3hxn h LYS 127 Ca 0.08 -0.21 -0.01 0.00 -1.87 0.00 0.00 60.65 58.64 3hxn h LYS 127 Cb 0.43 -0.08 -0.00 0.00 0.08 0.00 0.00 32.23 32.66 3hxn h LYS 127 CO 0.01 0.78 0.03 0.35 -0.57 0.00 0.00 179.45 180.05 3hxn h PHE 128 N 0.68 0.19 -0.09 -1.35 3.57 -0.62 -1.89 116.94 117.45 3hxn h PHE 128 Ca 0.13 -0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.52 3hxn h PHE 128 Cb 0.48 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 39.15 3hxn h PHE 128 CO 0.02 0.34 -0.37 -0.07 -2.23 0.00 0.00 178.31 176.00 3hxn h LEU 129 N -0.01 0.18 -0.27 0.59 3.38 -0.79 -1.60 115.31 116.79 3hxn h LEU 129 Ca 0.04 -0.07 -0.04 0.00 0.09 0.00 0.00 57.88 57.90 3hxn h LEU 129 Cb 0.24 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 3hxn h LEU 129 CO -0.00 0.54 0.01 0.00 0.09 0.00 0.00 178.44 179.08 3hxn h ALA 130 N 1.48 0.36 -0.11 1.53 0.00 -1.18 -1.93 119.26 119.41 3hxn h ALA 130 Ca 0.02 -0.22 -0.16 0.00 0.00 0.00 0.00 54.91 54.56 3hxn h ALA 130 Cb 0.72 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 3hxn h ALA 130 CO 0.05 0.09 -0.60 0.66 0.00 0.00 0.00 179.25 179.46 3hxn h SER 131 N 0.26 0.43 -0.60 0.00 4.64 -1.23 -2.22 113.55 114.82 3hxn h SER 131 Ca 0.08 -0.24 0.05 0.00 -0.47 0.00 0.00 61.79 61.21 3hxn h SER 131 Cb 0.40 -0.12 -0.05 0.00 -0.31 0.00 0.00 62.40 62.32 3hxn h SER 131 CO 0.01 0.92 0.33 0.58 -0.87 0.00 0.00 176.83 177.80 3hxn h VAL 132 N 0.28 0.97 -0.25 0.95 2.07 -1.19 -0.80 116.25 118.28 3hxn h VAL 132 Ca -0.00 -0.21 -0.08 0.00 0.82 0.00 0.00 66.70 67.22 3hxn h VAL 132 Cb 1.12 0.30 -0.01 0.00 -1.52 0.00 0.00 31.29 31.17 3hxn h VAL 132 CO 0.10 0.11 -0.21 0.28 0.02 0.00 0.00 177.57 177.88 3hxn h SER 133 N 0.62 0.45 -0.42 0.57 0.02 -1.26 -1.66 113.55 111.87 3hxn h SER 133 Ca 0.27 -0.14 -0.08 0.00 -0.84 0.00 0.00 61.79 61.00 3hxn h SER 133 Cb 0.15 -0.12 -0.02 0.00 0.14 0.00 0.00 62.40 62.55 3hxn h SER 133 CO -0.17 0.67 -0.02 0.74 -1.14 0.00 0.00 176.83 176.92 3hxn h THR 134 N 0.41 1.25 -0.16 -2.27 2.02 -0.69 -1.62 112.91 111.84 3hxn h THR 134 Ca 0.07 -1.05 -0.20 0.00 0.77 0.00 0.00 66.41 65.99 3hxn h THR 134 Cb 0.59 0.89 0.00 0.00 -1.74 0.00 0.00 68.15 67.90 3hxn h THR 134 CO 0.04 0.37 -0.71 0.58 0.37 0.00 0.00 175.52 176.17 3hxn h VAL 135 N 0.77 1.30 0.00 3.16 2.07 -0.92 -2.68 116.25 119.95 3hxn h VAL 135 Ca 0.15 -1.95 0.00 0.00 0.82 0.00 0.00 66.70 65.71 3hxn h VAL 135 Cb 0.49 1.93 0.00 0.00 -1.52 0.00 0.00 31.29 32.18 3hxn h VAL 135 CO 0.02 0.61 0.00 -0.07 0.02 0.00 0.00 177.57 178.16 3hxn h LEU 136 N 0.50 0.00 -2.80 2.57 3.38 -0.93 -2.44 115.31 115.58 3hxn h LEU 136 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.94 3hxn h LEU 136 Cb 1.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.07 3hxn h LEU 136 CO 0.14 0.00 0.00 0.35 0.09 0.00 0.00 178.44 179.02 3hxn n THR 137 N -2.60 0.94 0.16 0.22 -2.24 -0.64 -4.42 114.28 105.70 3hxn n THR 137 Ca 0.01 -0.97 0.02 0.00 -2.27 0.00 0.00 64.05 60.84 3hxn n THR 137 Cb 0.24 0.54 0.37 0.00 -2.10 0.00 0.00 70.33 69.38 3hxn n THR 137 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 3hxn h SER 138 N 1.91 0.10 -0.56 3.42 0.02 -1.09 -3.08 113.55 114.27 3hxn h SER 138 Ca 0.00 -0.03 -0.06 0.00 -0.84 0.00 0.00 61.79 60.86 3hxn h SER 138 Cb 0.70 -0.03 -0.04 0.00 0.14 0.00 0.00 62.40 63.18 3hxn h SER 138 CO 0.00 0.38 0.07 0.29 -1.14 0.00 0.00 176.83 176.44 3hxn n LYS 139 N -4.17 4.16 -0.13 3.45 5.02 -1.26 -4.56 118.16 120.67 3hxn n LYS 139 Ca -0.02 -3.10 -0.08 0.00 -2.02 0.00 0.00 58.31 53.10 3hxn n LYS 139 Cb 0.35 -2.17 0.07 0.00 -0.02 0.00 0.00 35.03 33.26 3hxn n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 3hxn h TYR 140 N 3.17 0.99 0.00 2.13 0.99 -1.83 -3.44 116.97 118.96 3hxn h TYR 140 Ca 0.08 -0.20 0.00 0.00 2.00 0.00 0.00 58.73 60.61 3hxn h TYR 140 Cb 1.98 -0.24 0.00 0.00 1.00 0.00 0.00 36.73 39.47 3hxn h TYR 140 CO 1.05 0.96 0.00 2.89 -0.00 0.00 0.00 178.16 183.05