#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3haq s ARG 7 N 0.00 4.34 0.56 1.61 0.52 -1.26 -4.93 118.95 119.80 3haq s ARG 7 Ca 0.00 2.08 0.25 0.00 -0.52 0.00 0.00 55.73 57.54 3haq s ARG 7 Cb 0.00 -3.22 1.56 0.00 0.52 0.00 0.00 34.95 33.81 3haq s ARG 7 CO 0.00 -0.37 2.14 -1.00 0.02 0.00 0.00 175.30 176.09 3haq h PRO 8 N 6.21 0.00 0.00 3.54 0.13 -2.02 -1.00 132.00 138.86 3haq h PRO 8 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 3haq h PRO 8 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 3haq h PRO 8 CO 0.83 0.00 0.00 -0.85 -0.23 0.00 0.00 178.00 177.75 3haq n GLU 9 N -4.08 0.10 -0.12 0.86 0.00 -1.26 -3.81 120.64 112.32 3haq n GLU 9 Ca 0.00 0.20 0.10 0.00 0.00 0.00 0.00 57.16 57.47 3haq n GLU 9 Cb 0.24 -1.50 0.45 0.00 0.00 0.00 0.00 31.44 30.63 3haq n GLU 9 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 177.13 177.24 3haq h TRP 10 N 0.00 0.55 -0.71 -1.84 5.08 -1.57 -1.73 115.95 115.74 3haq h TRP 10 Ca 0.00 0.01 0.00 0.00 1.08 0.00 0.00 58.89 59.99 3haq h TRP 10 Cb 0.20 -0.18 -0.03 0.00 -3.00 0.00 0.00 29.16 26.14 3haq h TRP 10 CO 0.00 0.27 0.45 0.97 -1.28 0.00 0.00 178.44 178.86 3haq h ILE 11 N 0.53 1.19 0.00 0.12 6.09 -1.82 0.12 117.51 123.73 3haq h ILE 11 Ca 0.29 -0.36 -0.19 0.00 -1.37 0.00 0.00 64.86 63.23 3haq h ILE 11 Cb 0.45 0.16 -0.03 0.00 0.47 0.00 0.00 36.82 37.87 3haq h ILE 11 CO -0.09 0.18 -1.06 -0.50 -3.07 0.00 0.00 178.15 173.62 3haq h TRP 12 N 0.96 0.00 -0.02 2.19 4.06 -1.62 -2.04 115.95 119.49 3haq h TRP 12 Ca 0.26 0.00 -0.07 0.00 2.06 0.00 0.00 58.89 61.14 3haq h TRP 12 Cb -0.09 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 28.06 3haq h TRP 12 CO 0.00 0.79 -0.32 -0.07 -3.56 0.00 0.00 178.44 175.29 3haq h LEU 13 N 0.00 0.03 0.15 -4.49 3.38 -0.96 -0.92 115.31 112.50 3haq h LEU 13 Ca -0.08 -0.01 -0.22 0.00 0.09 0.00 0.00 57.88 57.66 3haq h LEU 13 Cb 1.68 -0.01 0.02 0.00 0.09 0.00 0.00 40.66 42.44 3haq h LEU 13 CO 0.09 0.35 -0.95 0.00 0.09 0.00 0.00 178.44 178.02 3haq h ALA 14 N 1.66 -0.09 -0.40 1.53 0.00 -0.71 -2.50 119.26 118.74 3haq h ALA 14 Ca 0.00 -0.72 -0.10 0.00 0.00 0.00 0.00 54.91 54.09 3haq h ALA 14 Cb 0.57 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.46 3haq h ALA 14 CO 0.04 0.45 -0.14 -0.07 0.00 0.00 0.00 179.25 179.53 3haq h LEU 15 N -0.22 0.74 -1.15 0.00 3.38 -1.37 -1.56 115.31 115.12 3haq h LEU 15 Ca -0.16 -0.23 0.00 0.00 0.09 0.00 0.00 57.88 57.58 3haq h LEU 15 Cb 1.73 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 42.24 3haq h LEU 15 CO 0.18 0.89 0.52 1.23 0.09 0.00 0.00 178.44 181.35 3haq h GLY 16 N 0.97 1.16 0.70 0.83 0.00 -1.22 -0.92 103.07 104.59 3haq h GLY 16 Ca 0.11 -0.46 -0.00 0.00 0.00 0.00 0.00 47.33 46.98 3haq h GLY 16 CO 0.04 0.44 -0.04 -0.84 0.00 0.00 0.00 176.54 176.15 3haq h THR 17 N 1.12 1.10 -0.11 4.70 2.02 -1.19 -1.04 112.91 119.51 3haq h THR 17 Ca 0.30 -0.67 0.05 0.00 0.77 0.00 0.00 66.41 66.86 3haq h THR 17 Cb -0.09 1.53 -0.06 0.00 -1.74 0.00 0.00 68.15 67.80 3haq h THR 17 CO -0.06 0.16 -0.29 0.00 0.37 0.00 0.00 175.52 175.71 3haq h ALA 18 N 0.48 -0.32 -0.36 6.16 0.00 -1.26 -0.81 119.26 123.15 3haq h ALA 18 Ca -0.01 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.83 3haq h ALA 18 Cb 0.35 0.54 -0.02 0.00 0.00 0.00 0.00 17.79 18.66 3haq h ALA 18 CO 0.02 -0.76 -0.18 -0.07 0.00 0.00 0.00 179.25 178.26 3haq h LEU 19 N -0.37 0.67 -0.43 0.00 3.38 -1.13 -0.52 115.31 116.92 3haq h LEU 19 Ca 0.09 -0.21 -0.18 0.00 0.09 0.00 0.00 57.88 57.67 3haq h LEU 19 Cb 0.51 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.07 3haq h LEU 19 CO -0.32 0.85 -0.67 0.24 0.09 0.00 0.00 178.44 178.63 3haq h MET 20 N 0.60 0.48 -0.14 1.13 2.86 -1.14 -1.87 114.93 116.86 3haq h MET 20 Ca 0.09 -0.36 -0.03 0.00 -2.06 0.00 0.00 59.70 57.35 3haq h MET 20 Cb 0.64 0.06 -0.00 0.00 0.06 0.00 0.00 31.60 32.36 3haq h MET 20 CO 0.05 0.99 -0.02 0.78 1.06 0.00 0.00 176.91 179.76 3haq h GLY 21 N 1.15 0.27 1.00 8.32 0.00 -0.99 -1.61 103.07 111.20 3haq h GLY 21 Ca -0.02 -0.21 -0.00 0.00 0.00 0.00 0.00 47.33 47.09 3haq h GLY 21 CO 0.12 0.20 0.37 1.41 0.00 0.00 0.00 176.54 178.64 3haq h LEU 22 N -0.04 0.75 -0.59 3.11 3.38 -1.09 -1.62 115.31 119.21 3haq h LEU 22 Ca 0.04 -0.06 -0.13 0.00 0.09 0.00 0.00 57.88 57.81 3haq h LEU 22 Cb 0.42 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 3haq h LEU 22 CO 0.01 0.60 -0.30 1.23 0.09 0.00 0.00 178.44 180.07 3haq h GLY 23 N 0.85 0.86 0.70 0.83 0.00 -1.35 -0.93 103.07 104.02 3haq h GLY 23 Ca 0.22 -0.80 0.00 0.00 0.00 0.00 0.00 47.33 46.76 3haq h GLY 23 CO -0.04 0.72 -0.24 -0.84 0.00 0.00 0.00 176.54 176.14 3haq h THR 24 N 0.67 0.47 -0.26 4.70 2.02 -1.12 0.16 112.91 119.55 3haq h THR 24 Ca 0.08 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.27 3haq h THR 24 Cb 0.84 0.47 -0.02 0.00 -1.74 0.00 0.00 68.15 67.70 3haq h THR 24 CO 0.07 0.00 0.14 -0.07 0.37 0.00 0.00 175.52 176.03 3haq h LEU 25 N -0.51 0.21 -0.57 2.58 3.38 -1.24 0.09 115.31 119.24 3haq h LEU 25 Ca -0.00 0.01 0.08 0.00 0.09 0.00 0.00 57.88 58.06 3haq h LEU 25 Cb 0.48 -0.03 -0.06 0.00 0.09 0.00 0.00 40.66 41.14 3haq h LEU 25 CO -0.06 0.16 0.22 0.22 0.09 0.00 0.00 178.44 179.07 3haq h TYR 26 N 0.28 0.39 -0.27 1.13 3.20 -1.00 -0.59 116.97 120.11 3haq h TYR 26 Ca 0.11 0.03 -0.14 0.00 3.14 0.00 0.00 58.73 61.86 3haq h TYR 26 Cb 0.02 -0.09 -0.01 0.00 1.54 0.00 0.00 36.73 38.19 3haq h TYR 26 CO -0.09 0.12 -0.41 0.74 -1.64 0.00 0.00 178.16 176.88 3haq h PHE 27 N 0.41 0.79 -0.14 -3.82 0.04 -0.36 -2.29 116.94 111.58 3haq h PHE 27 Ca 0.28 -0.24 -0.01 0.00 2.80 0.00 0.00 57.97 60.81 3haq h PHE 27 Cb 0.31 -0.17 -0.01 0.00 2.20 0.00 0.00 35.95 38.29 3haq h PHE 27 CO -0.16 0.97 0.07 1.25 -0.60 0.00 0.00 178.31 179.84 3haq h LEU 28 N 0.54 0.19 -0.23 1.54 5.85 -0.72 0.49 115.31 122.97 3haq h LEU 28 Ca 0.04 -0.14 0.01 0.00 0.84 0.00 0.00 57.88 58.63 3haq h LEU 28 Cb 0.94 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.91 3haq h LEU 28 CO 0.09 0.28 0.15 0.58 -0.34 0.00 0.00 178.44 179.19 3haq h VAL 29 N 0.10 1.05 -0.44 1.05 2.07 -0.92 -1.04 116.25 118.11 3haq h VAL 29 Ca 0.05 -0.10 -0.10 0.00 0.82 0.00 0.00 66.70 67.37 3haq h VAL 29 Cb 0.14 0.72 -0.02 0.00 -1.52 0.00 0.00 31.29 30.61 3haq h VAL 29 CO -0.01 0.06 -0.12 0.11 0.02 0.00 0.00 177.57 177.63 3haq h LYS 30 N 0.30 0.80 -0.01 1.57 1.79 -1.40 -2.96 116.57 116.66 3haq h LYS 30 Ca 0.09 -0.27 -0.15 0.00 -2.18 0.00 0.00 60.65 58.14 3haq h LYS 30 Cb -0.02 -0.06 -0.02 0.00 -1.58 0.00 0.00 32.23 30.55 3haq h LYS 30 CO -0.03 0.88 -0.68 0.78 -1.08 0.00 0.00 179.45 179.32 3haq h GLY 31 N 0.97 0.07 2.00 3.86 0.00 -0.50 -2.95 103.07 106.51 3haq h GLY 31 Ca 0.12 -0.09 -0.07 0.00 0.00 0.00 0.00 47.33 47.29 3haq h GLY 31 CO 0.04 0.08 -0.33 -0.33 0.00 0.00 0.00 176.54 176.00 3haq h MET 32 N 0.04 0.00 0.00 4.80 2.86 -1.18 -3.06 114.93 118.39 3haq h MET 32 Ca -0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 3haq h MET 32 Cb 1.21 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.87 3haq h MET 32 CO 0.09 0.33 0.00 0.41 1.06 0.00 0.00 176.91 178.81 3haq n GLY 33 N 0.88 -1.42 3.84 8.32 0.00 -1.12 -4.87 105.19 110.82 3haq n GLY 33 Ca 0.02 0.05 -0.37 0.00 0.00 0.00 0.00 46.02 45.73 3haq n GLY 33 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3haq s VAL 34 N -3.25 4.89 -0.14 1.61 0.11 -1.16 -4.99 120.40 117.46 3haq s VAL 34 Ca 0.06 0.88 0.11 0.00 -2.93 0.00 0.00 61.98 60.11 3haq s VAL 34 Cb 0.10 -3.76 -0.17 0.00 -1.53 0.00 0.00 36.38 31.03 3haq s VAL 34 CO 0.46 0.39 0.03 -1.54 -3.33 0.00 0.00 175.10 171.11 3haq n SER 35 N 1.24 1.66 -4.54 3.54 3.41 -1.26 -4.91 113.62 112.75 3haq n SER 35 Ca -0.09 -0.01 -0.54 0.00 -0.26 0.00 0.00 58.87 57.97 3haq n SER 35 Cb 0.52 0.76 -0.08 0.00 -0.26 0.00 0.00 64.21 65.15 3haq n SER 35 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 3haq n ASP 36 N -2.55 2.16 0.04 4.04 2.03 -1.26 -4.85 116.55 116.16 3haq n ASP 36 Ca -0.23 0.74 0.04 0.00 0.52 0.00 0.00 54.79 55.86 3haq n ASP 36 Cb 0.94 -1.18 0.45 0.00 -0.72 0.00 0.00 41.12 40.62 3haq n ASP 36 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 3haq h PRO 37 N 9.76 0.45 -0.40 -0.67 0.13 -1.97 -1.40 132.00 137.89 3haq h PRO 37 Ca -0.34 -0.03 -0.08 0.00 -0.87 0.00 0.00 66.00 64.68 3haq h PRO 37 Cb 1.33 -0.10 -0.01 0.00 0.13 0.00 0.00 31.00 32.35 3haq h PRO 37 CO 1.00 0.31 -0.04 -0.44 -0.23 0.00 0.00 178.00 178.60 3haq h ASP 38 N 0.46 0.73 -0.46 1.44 5.19 -1.89 -2.94 116.42 118.95 3haq h ASP 38 Ca 0.12 -0.33 -0.09 0.00 -0.62 0.00 0.00 57.03 56.11 3haq h ASP 38 Cb -0.02 -0.20 -0.02 0.00 0.18 0.00 0.00 39.33 39.27 3haq h ASP 38 CO -0.02 0.89 -0.03 0.00 -3.12 0.00 0.00 179.24 176.96 3haq h ALA 39 N 0.86 0.97 -0.89 3.45 0.00 -1.03 -2.60 119.26 120.02 3haq h ALA 39 Ca 0.11 -0.30 0.21 0.00 0.00 0.00 0.00 54.91 54.93 3haq h ALA 39 Cb 0.54 -0.20 -0.12 0.00 0.00 0.00 0.00 17.79 18.01 3haq h ALA 39 CO 0.03 0.62 0.40 0.87 0.00 0.00 0.00 179.25 181.17 3haq h LYS 40 N 0.82 0.41 -0.58 0.00 1.57 -1.19 -0.96 116.57 116.64 3haq h LYS 40 Ca 0.15 -0.02 -0.10 0.00 -1.87 0.00 0.00 60.65 58.81 3haq h LYS 40 Cb 0.53 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.73 3haq h LYS 40 CO 0.03 0.27 -0.02 0.87 -0.57 0.00 0.00 179.45 180.04 3haq h LYS 41 N 0.42 1.03 -0.62 3.15 1.79 -1.29 -0.85 116.57 120.20 3haq h LYS 41 Ca 0.55 -0.33 -0.09 0.00 -2.18 0.00 0.00 60.65 58.61 3haq h LYS 41 Cb 1.03 -0.09 -0.02 0.00 -1.58 0.00 0.00 32.23 31.56 3haq h LYS 41 CO -0.51 1.01 0.05 0.74 -1.08 0.00 0.00 179.45 179.66 3haq h PHE 42 N 0.94 1.13 -0.47 -1.35 0.04 -1.28 -2.83 116.94 113.12 3haq h PHE 42 Ca 0.17 -0.17 -0.05 0.00 2.80 0.00 0.00 57.97 60.71 3haq h PHE 42 Cb 0.56 -0.30 -0.02 0.00 2.20 0.00 0.00 35.95 38.39 3haq h PHE 42 CO 0.04 0.98 0.09 1.88 -0.60 0.00 0.00 178.31 180.69 3haq h TYR 43 N 0.97 0.82 -0.35 -0.55 0.05 -0.95 -1.28 116.97 115.69 3haq h TYR 43 Ca 0.18 -0.11 0.00 0.00 0.05 0.00 0.00 58.73 58.86 3haq h TYR 43 Cb 0.49 -0.23 -0.02 0.00 1.01 0.00 0.00 36.73 37.99 3haq h TYR 43 CO 0.03 0.76 0.23 0.00 -1.05 0.00 0.00 178.16 178.13 3haq h ALA 44 N 0.96 0.44 -0.26 3.88 0.00 -1.15 0.22 119.26 123.35 3haq h ALA 44 Ca 0.15 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.99 3haq h ALA 44 Cb 0.37 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 3haq h ALA 44 CO 0.01 -0.09 0.02 0.82 0.00 0.00 0.00 179.25 180.00 3haq h ILE 45 N 0.47 1.25 0.01 0.00 2.04 -1.52 -2.41 117.51 117.34 3haq h ILE 45 Ca 0.13 -0.86 -0.19 0.00 1.00 0.00 0.00 64.86 64.94 3haq h ILE 45 Cb -0.05 1.30 -0.02 0.00 -0.74 0.00 0.00 36.82 37.31 3haq h ILE 45 CO -0.03 0.27 -0.89 0.74 0.00 0.00 0.00 178.15 178.24 3haq h THR 46 N 0.24 1.60 -0.18 -0.27 2.02 -1.15 -2.92 112.91 112.26 3haq h THR 46 Ca 0.08 -2.95 -0.19 0.00 0.77 0.00 0.00 66.41 64.12 3haq h THR 46 Cb 0.38 2.61 -0.00 0.00 -1.74 0.00 0.00 68.15 69.41 3haq h THR 46 CO 0.01 0.85 -0.65 0.74 0.37 0.00 0.00 175.52 176.84 3haq h THR 47 N 0.02 1.31 -0.30 3.16 2.02 -0.59 -3.27 112.91 115.25 3haq h THR 47 Ca -0.02 -1.90 -0.02 0.00 0.77 0.00 0.00 66.41 65.24 3haq h THR 47 Cb 1.56 1.87 -0.02 0.00 -1.74 0.00 0.00 68.15 69.82 3haq h THR 47 CO 0.12 0.60 0.10 -0.07 0.37 0.00 0.00 175.52 176.63 3haq h LEU 48 N 0.48 0.39 0.69 2.58 3.38 -1.26 -3.05 115.31 118.51 3haq h LEU 48 Ca -0.01 -0.04 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 3haq h LEU 48 Cb 1.24 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.88 3haq h LEU 48 CO 0.13 0.38 -0.47 0.58 0.09 0.00 0.00 178.44 179.15 3haq h VAL 49 N 0.43 0.00 0.00 1.22 2.07 -1.57 -0.82 116.25 117.58 3haq h VAL 49 Ca 0.11 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.62 3haq h VAL 49 Cb 0.13 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 29.90 3haq h VAL 49 CO -0.01 0.00 -0.05 1.55 0.02 0.00 0.00 177.57 179.08 3haq h PRO 50 N -1.10 0.00 -0.22 1.57 0.13 -1.71 -2.20 132.00 128.46 3haq h PRO 50 Ca -0.09 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.00 3haq h PRO 50 Cb 0.90 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.02 3haq h PRO 50 CO 0.06 0.05 -0.02 0.00 -0.23 0.00 0.00 178.00 177.87 3haq h ALA 51 N 1.95 0.30 -0.08 -0.56 0.00 -1.40 0.44 119.26 119.91 3haq h ALA 51 Ca -0.00 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.68 3haq h ALA 51 Cb 0.40 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 3haq h ALA 51 CO 0.01 0.05 0.04 0.82 0.00 0.00 0.00 179.25 180.17 3haq h ILE 52 N 0.16 1.07 -0.65 0.00 2.04 -1.01 -2.94 117.51 116.18 3haq h ILE 52 Ca 0.06 -0.19 0.05 0.00 1.00 0.00 0.00 64.86 65.79 3haq h ILE 52 Cb 0.44 1.05 -0.05 0.00 -0.74 0.00 0.00 36.82 37.52 3haq h ILE 52 CO 0.01 0.06 0.36 0.00 0.00 0.00 0.00 178.15 178.58 3haq h ALA 53 N 0.97 0.86 -0.30 1.87 0.00 -1.30 -1.97 119.26 119.38 3haq h ALA 53 Ca 0.03 0.01 0.06 0.00 0.00 0.00 0.00 54.91 55.01 3haq h ALA 53 Cb 0.06 -0.12 -0.05 0.00 0.00 0.00 0.00 17.79 17.67 3haq h ALA 53 CO -0.00 0.04 -0.04 0.35 0.00 0.00 0.00 179.25 179.60 3haq h PHE 54 N 0.67 -0.09 -0.13 0.00 3.57 -0.17 0.29 116.94 121.08 3haq h PHE 54 Ca 0.29 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.76 3haq h PHE 54 Cb 0.16 0.09 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 3haq h PHE 54 CO -0.08 -0.09 -0.13 1.79 -2.23 0.00 0.00 178.31 177.56 3haq h THR 55 N 0.04 1.17 -0.01 4.41 1.35 -1.31 -0.28 112.91 118.28 3haq h THR 55 Ca 0.15 -0.75 -0.14 0.00 -0.55 0.00 0.00 66.41 65.11 3haq h THR 55 Cb 0.21 1.22 0.01 0.00 -1.73 0.00 0.00 68.15 67.87 3haq h THR 55 CO -0.28 0.23 -0.54 0.24 -0.25 0.00 0.00 175.52 174.92 3haq h MET 56 N 0.20 0.39 -0.91 4.72 2.86 -0.90 -1.85 114.93 119.43 3haq h MET 56 Ca 0.04 -0.40 0.03 0.00 -2.06 0.00 0.00 59.70 57.30 3haq h MET 56 Cb 0.36 0.11 -0.05 0.00 0.06 0.00 0.00 31.60 32.08 3haq h MET 56 CO 0.02 1.07 0.60 1.88 1.06 0.00 0.00 176.91 181.54 3haq h TYR 57 N -0.13 1.11 -0.16 -0.22 0.05 -0.29 -1.42 116.97 115.92 3haq h TYR 57 Ca -0.06 0.03 -0.11 0.00 0.05 0.00 0.00 58.73 58.63 3haq h TYR 57 Cb 1.25 -0.37 0.00 0.00 1.01 0.00 0.00 36.73 38.62 3haq h TYR 57 CO 0.15 0.67 -0.32 1.25 -1.05 0.00 0.00 178.16 178.85 3haq h LEU 58 N 1.17 0.55 -0.62 3.88 5.85 -1.07 0.28 115.31 125.36 3haq h LEU 58 Ca 0.35 -0.56 0.10 0.00 0.84 0.00 0.00 57.88 58.62 3haq h LEU 58 Cb -0.04 -0.16 -0.11 0.00 0.37 0.00 0.00 40.66 40.72 3haq h LEU 58 CO -0.10 1.01 -0.37 0.28 -0.34 0.00 0.00 178.44 178.92 3haq h SER 59 N 0.12 -1.29 -0.49 1.25 0.02 -1.16 -1.18 113.55 110.82 3haq h SER 59 Ca 0.00 0.24 -0.06 0.00 -0.84 0.00 0.00 61.79 61.13 3haq h SER 59 Cb 0.92 0.62 -0.02 0.00 0.14 0.00 0.00 62.40 64.06 3haq h SER 59 CO 0.07 -0.31 0.06 0.24 -1.14 0.00 0.00 176.83 175.75 3haq h MET 60 N -0.17 0.84 -0.98 3.45 2.86 -1.12 -0.59 114.93 119.22 3haq h MET 60 Ca 0.22 -0.24 0.19 0.00 -2.06 0.00 0.00 59.70 57.82 3haq h MET 60 Cb 0.56 -0.09 -0.11 0.00 0.06 0.00 0.00 31.60 32.02 3haq h MET 60 CO -0.70 0.85 0.57 1.25 1.06 0.00 0.00 176.91 179.93 3haq h LEU 61 N 0.71 0.72 -1.11 1.22 5.85 -0.12 -1.49 115.31 121.08 3haq h LEU 61 Ca 0.15 0.10 0.00 0.00 0.84 0.00 0.00 57.88 58.97 3haq h LEU 61 Cb 0.43 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.44 3haq h LEU 61 CO 0.01 0.24 0.00 0.18 -0.34 0.00 0.00 178.44 178.54 3haq n LEU 62 N -4.81 1.66 0.00 2.25 4.77 -0.47 -4.91 117.00 115.49 3haq n LEU 62 Ca 0.23 -0.72 0.00 0.00 -0.03 0.00 0.00 56.01 55.49 3haq n LEU 62 Cb 0.57 -0.13 0.00 0.00 -2.33 0.00 0.00 43.42 41.53 3haq n LEU 62 CO 0.20 0.36 0.00 0.61 -1.33 0.00 0.00 177.39 177.23 3haq n GLY 63 N 1.11 0.95 3.95 -0.72 0.00 -0.56 -5.06 105.19 104.86 3haq n GLY 63 Ca 0.15 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.98 3haq n GLY 63 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3haq s TYR 64 N -2.00 2.93 -0.30 1.61 1.51 -0.28 -4.59 117.35 116.22 3haq s TYR 64 Ca 0.00 -0.33 0.00 0.00 -1.01 0.00 0.00 57.07 55.73 3haq s TYR 64 Cb 0.00 -2.10 0.00 0.00 -0.11 0.00 0.00 41.96 39.75 3haq s TYR 64 CO 0.00 -0.11 0.00 0.41 -1.11 0.00 0.00 175.55 174.74 3haq n GLY 65 N -1.64 0.56 3.02 0.71 0.00 -1.26 -3.53 105.19 103.05 3haq n GLY 65 Ca 0.02 -0.93 -0.24 0.00 0.00 0.00 0.00 46.02 44.88 3haq n GLY 65 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3haq s LEU 66 N -0.68 1.64 0.28 0.99 2.96 -1.26 -0.86 118.68 121.74 3haq s LEU 66 Ca 0.00 -0.29 0.02 0.00 -0.22 0.00 0.00 54.13 53.64 3haq s LEU 66 Cb 0.00 -0.80 -0.05 0.00 0.50 0.00 0.00 46.19 45.84 3haq s LEU 66 CO 0.00 0.03 0.10 0.28 -1.32 0.00 0.00 176.35 175.45 3haq s THR 67 N 0.63 0.59 -0.14 3.68 -1.32 0.22 -4.95 115.64 114.36 3haq s THR 67 Ca -0.14 -2.00 -0.01 0.00 -1.21 0.00 0.00 61.69 58.33 3haq s THR 67 Cb -0.15 -2.63 -0.02 0.00 -1.51 0.00 0.00 72.50 68.19 3haq s THR 67 CO 0.03 0.00 -0.11 -0.04 -2.21 0.00 0.00 174.62 172.29 3haq s MET 68 N -3.98 3.45 -0.15 7.08 1.00 -1.26 -0.77 119.30 124.66 3haq s MET 68 Ca 0.37 -0.65 0.02 0.00 0.00 0.00 0.00 55.69 55.43 3haq s MET 68 Cb 0.07 -2.70 0.01 0.00 0.00 0.00 0.00 34.83 32.22 3haq s MET 68 CO 0.14 0.21 -0.21 0.08 0.00 0.00 0.00 175.02 175.25 3haq s VAL 69 N 0.37 2.00 -0.09 -6.03 1.01 0.78 -4.86 120.40 113.58 3haq s VAL 69 Ca -0.09 -0.93 -0.30 0.00 0.00 0.00 0.00 61.98 60.66 3haq s VAL 69 Cb -0.16 -1.79 -0.03 0.00 0.00 0.00 0.00 36.38 34.41 3haq s VAL 69 CO 0.05 0.54 1.24 -2.16 0.00 0.00 0.00 175.10 174.77 3haq s PRO 70 N 0.97 4.30 -0.05 2.72 0.04 -1.26 -1.02 135.00 140.70 3haq s PRO 70 Ca -0.04 1.70 -0.30 0.00 0.04 0.00 0.00 61.00 62.40 3haq s PRO 70 Cb -0.15 -3.64 0.08 0.00 0.04 0.00 0.00 34.50 30.84 3haq s PRO 70 CO -0.05 -0.55 0.73 -0.59 0.04 0.00 0.00 177.00 176.58 3haq s PHE 71 N 2.70 -0.59 -1.49 0.56 -0.12 -0.48 -4.49 117.98 114.08 3haq s PHE 71 Ca 0.56 0.95 -0.04 0.00 -0.05 0.00 0.00 56.93 58.36 3haq s PHE 71 Cb -0.24 0.43 0.01 0.00 -0.63 0.00 0.00 43.02 42.60 3haq s PHE 71 CO 0.20 -0.59 0.34 0.41 -0.05 0.00 0.00 175.22 175.53 3haq n GLY 72 N 0.73 -0.51 2.16 1.99 0.00 -1.26 -2.91 105.19 105.39 3haq n GLY 72 Ca -0.17 0.07 -0.06 0.00 0.00 0.00 0.00 46.02 45.86 3haq n GLY 72 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3haq n GLY 73 N -1.22 0.64 3.26 -0.02 0.00 -1.26 -4.99 105.19 101.59 3haq n GLY 73 Ca -0.14 -0.75 -0.12 0.00 0.00 0.00 0.00 46.02 45.01 3haq n GLY 73 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3haq s GLU 74 N -3.00 0.77 -0.33 1.61 2.02 -1.15 -5.13 118.70 113.49 3haq s GLU 74 Ca 0.00 -0.38 -0.17 0.00 0.02 0.00 0.00 54.97 54.44 3haq s GLU 74 Cb 0.00 0.34 -0.01 0.00 0.10 0.00 0.00 34.13 34.56 3haq s GLU 74 CO 0.00 -0.24 0.47 -1.14 0.02 0.00 0.00 175.26 174.37 3haq s GLN 75 N -2.10 3.69 -0.13 1.61 2.00 -1.26 -1.38 119.66 122.08 3haq s GLN 75 Ca -0.08 -0.15 -0.02 0.00 -2.00 0.00 0.00 55.36 53.11 3haq s GLN 75 Cb -0.02 -3.78 -0.03 0.00 0.80 0.00 0.00 33.01 29.98 3haq s GLN 75 CO -0.00 -0.56 -0.05 -0.80 -0.50 0.00 0.00 175.29 173.38 3haq s ASN 76 N 1.72 4.74 0.08 6.67 -0.87 -0.19 -4.87 114.94 122.23 3haq s ASN 76 Ca 0.17 -0.10 -0.30 0.00 -1.57 0.00 0.00 52.86 51.06 3haq s ASN 76 Cb -0.16 -1.62 -0.06 0.00 -0.02 0.00 0.00 41.25 39.40 3haq s ASN 76 CO 0.12 0.23 1.14 -2.16 -2.57 0.00 0.00 177.10 173.86 3haq s PRO 77 N 0.02 4.49 -0.08 -0.60 0.04 -1.26 -0.16 135.00 137.45 3haq s PRO 77 Ca 0.00 1.71 0.00 0.00 0.04 0.00 0.00 61.00 62.75 3haq s PRO 77 Cb -0.13 -3.35 0.02 0.00 0.04 0.00 0.00 34.50 31.08 3haq s PRO 77 CO 0.03 -0.15 -0.05 0.42 0.04 0.00 0.00 177.00 177.28 3haq s ILE 78 N 0.75 0.74 -0.73 0.56 -1.09 0.05 -4.82 121.20 116.65 3haq s ILE 78 Ca 0.56 -0.16 -0.23 0.00 -2.23 0.00 0.00 60.65 58.59 3haq s ILE 78 Cb -0.28 -0.78 0.07 0.00 -1.58 0.00 0.00 42.46 39.89 3haq s ILE 78 CO 0.30 0.30 1.06 -0.31 -1.23 0.00 0.00 174.94 175.06 3haq s TYR 79 N 1.41 2.68 -0.72 3.97 2.02 -1.26 -0.61 117.35 124.85 3haq s TYR 79 Ca -0.02 -0.63 0.25 0.00 -0.37 0.00 0.00 57.07 56.30 3haq s TYR 79 Cb -0.13 -4.36 0.91 0.00 -0.40 0.00 0.00 41.96 37.97 3haq s TYR 79 CO -0.03 -1.70 1.76 -2.67 -1.57 0.00 0.00 175.55 171.34 3haq n TRP 80 N 7.81 0.71 0.39 2.71 4.27 -0.04 -3.64 117.44 129.64 3haq n TRP 80 Ca 0.03 0.23 0.14 0.00 -3.89 0.00 0.00 57.50 54.01 3haq n TRP 80 Cb 0.47 -0.87 0.51 0.00 -1.36 0.00 0.00 31.31 30.06 3haq n TRP 80 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 3haq h ALA 81 N 2.51 1.00 -0.23 -1.67 0.00 -1.81 -2.54 119.26 116.54 3haq h ALA 81 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 3haq h ALA 81 Cb 0.57 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 3haq h ALA 81 CO 0.00 0.00 0.06 0.00 0.00 0.00 0.00 179.25 179.31 3haq h ARG 82 N 0.00 0.32 0.03 0.00 3.08 -1.86 -2.02 114.38 113.93 3haq h ARG 82 Ca 0.00 -0.04 -0.24 0.00 0.07 0.00 0.00 59.98 59.77 3haq h ARG 82 Cb 0.50 -0.06 -0.03 0.00 0.08 0.00 0.00 29.97 30.46 3haq h ARG 82 CO 0.00 0.30 -1.18 1.88 -1.07 0.00 0.00 179.97 179.90 3haq h TYR 83 N 0.32 0.11 -0.83 3.04 0.05 -1.71 0.48 116.97 118.42 3haq h TYR 83 Ca 0.08 -0.08 -0.00 0.00 0.05 0.00 0.00 58.73 58.78 3haq h TYR 83 Cb 0.13 -0.00 -0.04 0.00 1.01 0.00 0.00 36.73 37.82 3haq h TYR 83 CO 0.00 1.07 0.51 0.00 -1.05 0.00 0.00 178.16 178.69 3haq h ALA 84 N 0.90 1.33 0.48 3.88 0.00 -1.52 0.99 119.26 125.32 3haq h ALA 84 Ca -0.09 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 3haq h ALA 84 Cb 1.85 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 19.31 3haq h ALA 84 CO 0.14 0.58 -0.23 0.22 0.00 0.00 0.00 179.25 179.96 3haq h ASP 85 N 1.14 -0.55 -0.97 0.00 1.82 -1.12 -3.33 116.42 113.42 3haq h ASP 85 Ca 0.30 0.02 0.20 0.00 -0.39 0.00 0.00 57.03 57.16 3haq h ASP 85 Cb -0.06 0.14 -0.11 0.00 0.68 0.00 0.00 39.33 39.98 3haq h ASP 85 CO -0.06 -0.17 0.55 -0.50 -1.61 0.00 0.00 179.24 177.46 3haq h TRP 86 N -1.09 0.96 -0.91 0.28 6.55 -0.91 -1.07 115.95 119.76 3haq h TRP 86 Ca -0.07 0.04 0.21 0.00 0.95 0.00 0.00 58.89 60.02 3haq h TRP 86 Cb 0.50 -0.28 -0.12 0.00 -0.86 0.00 0.00 29.16 28.40 3haq h TRP 86 CO 0.01 0.16 0.44 1.25 -1.05 0.00 0.00 178.44 179.25 3haq h LEU 87 N 0.66 0.43 0.00 -4.49 5.85 -0.91 -2.00 115.31 114.86 3haq h LEU 87 Ca 0.57 0.14 -0.22 0.00 0.84 0.00 0.00 57.88 59.22 3haq h LEU 87 Cb 0.94 0.09 -0.04 0.00 0.37 0.00 0.00 40.66 42.02 3haq h LEU 87 CO -0.42 0.06 -1.96 0.49 -0.34 0.00 0.00 178.44 176.27 3haq n PHE 88 N -4.98 0.35 0.06 1.25 3.72 -1.00 -4.48 117.46 112.38 3haq n PHE 88 Ca 0.22 0.12 -0.23 0.00 -0.05 0.00 0.00 57.45 57.51 3haq n PHE 88 Cb 0.64 -0.92 -0.15 0.00 -0.94 0.00 0.00 39.48 38.11 3haq n PHE 88 CO 0.00 0.00 0.00 1.79 -0.05 0.00 0.00 176.76 178.50 3haq h THR 89 N 0.00 0.98 -0.29 4.37 1.35 -1.07 -3.09 112.91 115.17 3haq h THR 89 Ca -0.29 -2.50 0.03 0.00 -0.55 0.00 0.00 66.41 63.11 3haq h THR 89 Cb 1.73 2.78 -0.03 0.00 -1.73 0.00 0.00 68.15 70.90 3haq h THR 89 CO 0.03 0.83 0.10 0.71 -0.25 0.00 0.00 175.52 176.94 3haq h THR 90 N 0.02 0.93 0.00 6.82 1.35 -1.60 -0.48 112.91 119.95 3haq h THR 90 Ca -0.33 -0.08 -0.05 0.00 -0.55 0.00 0.00 66.41 65.40 3haq h THR 90 Cb 2.03 0.68 -0.01 0.00 -1.73 0.00 0.00 68.15 69.12 3haq h THR 90 CO 0.16 0.04 -0.25 1.55 -0.25 0.00 0.00 175.52 176.77 3haq h PRO 91 N 0.23 0.00 -0.60 4.72 0.13 -1.78 -1.61 132.00 133.09 3haq h PRO 91 Ca 0.13 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 65.19 3haq h PRO 91 Cb 0.09 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.20 3haq h PRO 91 CO -0.13 0.25 0.12 -0.07 -0.23 0.00 0.00 178.00 177.94 3haq h LEU 92 N 0.00 0.93 -0.37 1.56 3.38 -1.35 -0.98 115.31 118.48 3haq h LEU 92 Ca -0.00 -0.25 0.03 0.00 0.09 0.00 0.00 57.88 57.75 3haq h LEU 92 Cb 0.61 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.08 3haq h LEU 92 CO 0.03 0.94 0.18 -0.07 0.09 0.00 0.00 178.44 179.61 3haq h LEU 93 N 0.88 0.26 -1.15 1.67 3.38 -0.80 -2.14 115.31 117.41 3haq h LEU 93 Ca 0.18 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.17 3haq h LEU 93 Cb 0.39 -0.03 -0.04 0.00 0.09 0.00 0.00 40.66 41.08 3haq h LEU 93 CO 0.01 0.19 0.43 -0.07 0.09 0.00 0.00 178.44 179.08 3haq h LEU 94 N 0.37 0.90 -0.23 1.67 3.38 -1.16 -2.58 115.31 117.66 3haq h LEU 94 Ca 0.16 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.07 3haq h LEU 94 Cb 0.08 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.59 3haq h LEU 94 CO -0.12 0.71 0.15 0.25 0.09 0.00 0.00 178.44 179.52 3haq h LEU 95 N 1.02 0.26 -0.69 1.67 5.85 -0.85 -0.97 115.31 121.61 3haq h LEU 95 Ca 0.26 -0.01 0.15 0.00 0.84 0.00 0.00 57.88 59.12 3haq h LEU 95 Cb -0.01 -0.07 -0.11 0.00 0.37 0.00 0.00 40.66 40.85 3haq h LEU 95 CO -0.05 0.19 0.11 0.44 -0.34 0.00 0.00 178.44 178.80 3haq h ASP 96 N 0.31 -0.08 -0.57 1.25 3.32 -1.00 0.14 116.42 119.78 3haq h ASP 96 Ca 0.08 0.15 -0.04 0.00 0.02 0.00 0.00 57.03 57.24 3haq h ASP 96 Cb -0.03 0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.71 3haq h ASP 96 CO -0.02 -0.06 0.19 -0.07 -1.72 0.00 0.00 179.24 177.56 3haq h LEU 97 N 0.22 0.82 -0.97 1.55 3.38 -1.23 -2.11 115.31 116.96 3haq h LEU 97 Ca 0.38 -0.20 -0.10 0.00 0.09 0.00 0.00 57.88 58.05 3haq h LEU 97 Cb 0.63 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.15 3haq h LEU 97 CO -0.51 0.80 -0.39 0.00 0.09 0.00 0.00 178.44 178.43 3haq h ALA 98 N 1.05 1.14 0.01 1.53 0.00 -0.07 -2.47 119.26 120.45 3haq h ALA 98 Ca 0.19 -0.40 -0.26 0.00 0.00 0.00 0.00 54.91 54.44 3haq h ALA 98 Cb 0.26 -0.09 0.02 0.00 0.00 0.00 0.00 17.79 17.98 3haq h ALA 98 CO -0.01 0.57 -1.04 -0.07 0.00 0.00 0.00 179.25 178.71 3haq h LEU 99 N 0.20 0.80 -1.02 0.00 3.38 -0.57 -1.38 115.31 116.73 3haq h LEU 99 Ca 0.02 -0.65 0.15 0.00 0.09 0.00 0.00 57.88 57.49 3haq h LEU 99 Cb 0.78 -0.25 -0.09 0.00 0.09 0.00 0.00 40.66 41.19 3haq h LEU 99 CO 0.06 1.45 0.62 -0.07 0.09 0.00 0.00 178.44 180.60 3haq h LEU 100 N 0.34 0.87 -2.12 1.67 3.38 -1.18 -2.93 115.31 115.33 3haq h LEU 100 Ca -0.12 0.07 0.00 0.00 0.09 0.00 0.00 57.88 57.92 3haq h LEU 100 Cb 1.69 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 42.34 3haq h LEU 100 CO 0.20 0.40 0.00 1.33 0.09 0.00 0.00 178.44 180.46 3haq n VAL 101 N -4.67 0.38 -3.73 1.22 0.24 -0.95 -4.94 118.33 105.88 3haq n VAL 101 Ca 0.21 -0.69 -0.22 0.00 -2.04 0.00 0.00 64.34 61.59 3haq n VAL 101 Cb 0.45 1.04 0.03 0.00 -1.47 0.00 0.00 33.84 33.89 3haq n VAL 101 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 3haq n ASP 102 N 1.06 -1.46 -4.75 -1.34 2.03 -0.71 -4.53 116.55 106.86 3haq n ASP 102 Ca 0.14 -0.86 -0.35 0.00 0.52 0.00 0.00 54.79 54.23 3haq n ASP 102 Cb 0.48 -3.88 0.05 0.00 -0.72 0.00 0.00 41.12 37.05 3haq n ASP 102 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3haq s ALA 103 N -3.70 2.41 0.44 -1.67 0.00 -0.60 -4.97 121.76 113.67 3haq s ALA 103 Ca 0.05 0.92 -0.24 0.00 0.00 0.00 0.00 51.96 52.68 3haq s ALA 103 Cb -0.01 -3.44 -0.08 0.00 0.00 0.00 0.00 23.12 19.59 3haq s ALA 103 CO 0.83 -1.39 1.26 -0.51 0.00 0.00 0.00 175.76 175.95 3haq s ASP 104 N -1.84 6.13 0.25 0.00 1.01 -1.26 -4.89 116.67 116.07 3haq s ASP 104 Ca 0.75 2.54 -0.06 0.00 0.71 0.00 0.00 52.55 56.50 3haq s ASP 104 Cb -0.29 -2.63 0.47 0.00 1.01 0.00 0.00 42.92 41.48 3haq s ASP 104 CO 0.38 -0.96 1.64 -0.61 0.21 0.00 0.00 175.17 175.82 3haq h GLN 105 N 2.32 0.12 -0.06 8.23 4.15 -1.99 -1.08 115.11 126.79 3haq h GLN 105 Ca -0.50 -0.01 -0.05 0.00 0.77 0.00 0.00 58.65 58.87 3haq h GLN 105 Cb 1.25 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.91 3haq h GLN 105 CO 0.61 0.08 -0.19 0.78 -1.93 0.00 0.00 178.83 178.18 3haq h GLY 106 N 0.12 0.10 0.87 2.39 0.00 -1.99 -1.70 103.07 102.86 3haq h GLY 106 Ca 0.43 -0.06 -0.06 0.00 0.00 0.00 0.00 47.33 47.63 3haq h GLY 106 CO -0.66 0.06 -0.07 -0.84 0.00 0.00 0.00 176.54 175.03 3haq h THR 107 N 0.09 1.28 -0.32 4.70 2.02 -1.61 -2.25 112.91 116.83 3haq h THR 107 Ca 0.02 -1.10 0.00 0.00 0.77 0.00 0.00 66.41 66.10 3haq h THR 107 Cb 0.39 1.44 -0.02 0.00 -1.74 0.00 0.00 68.15 68.23 3haq h THR 107 CO 0.03 0.35 0.21 0.40 0.37 0.00 0.00 175.52 176.87 3haq h ILE 108 N 0.29 1.08 -0.49 3.11 2.04 -0.98 0.24 117.51 122.80 3haq h ILE 108 Ca 0.07 -0.15 -0.00 0.00 1.00 0.00 0.00 64.86 65.77 3haq h ILE 108 Cb 0.55 0.62 -0.02 0.00 -0.74 0.00 0.00 36.82 37.23 3haq h ILE 108 CO 0.03 0.08 0.29 0.25 0.00 0.00 0.00 178.15 178.80 3haq h LEU 109 N 0.43 0.59 -0.37 1.44 5.85 -1.33 0.34 115.31 122.26 3haq h LEU 109 Ca 0.12 -0.06 0.01 0.00 0.84 0.00 0.00 57.88 58.78 3haq h LEU 109 Cb -0.05 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 40.81 3haq h LEU 109 CO -0.02 0.48 0.24 0.00 -0.34 0.00 0.00 178.44 178.80 3haq h ALA 110 N 1.13 0.47 0.24 1.25 0.00 -1.16 -1.27 119.26 119.92 3haq h ALA 110 Ca 0.17 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.07 3haq h ALA 110 Cb 0.00 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 3haq h ALA 110 CO -0.03 -0.08 -0.30 -0.07 0.00 0.00 0.00 179.25 178.77 3haq h LEU 111 N 0.50 -0.84 -0.53 0.00 3.38 -0.49 -0.05 115.31 117.28 3haq h LEU 111 Ca 0.14 0.08 0.04 0.00 0.09 0.00 0.00 57.88 58.23 3haq h LEU 111 Cb -0.05 0.30 -0.04 0.00 0.09 0.00 0.00 40.66 40.96 3haq h LEU 111 CO -0.04 -0.42 0.29 0.58 0.09 0.00 0.00 178.44 178.95 3haq h VAL 112 N -0.60 0.99 0.16 1.22 2.07 -0.96 -0.07 116.25 119.06 3haq h VAL 112 Ca 0.00 -0.19 0.02 0.00 0.82 0.00 0.00 66.70 67.34 3haq h VAL 112 Cb 0.57 0.38 -0.04 0.00 -1.52 0.00 0.00 31.29 30.68 3haq h VAL 112 CO -0.10 0.10 -0.34 1.23 0.02 0.00 0.00 177.57 178.49 3haq h GLY 113 N 0.57 -0.67 0.34 2.17 0.00 -1.12 0.92 103.07 105.28 3haq h GLY 113 Ca 0.23 0.40 0.13 0.00 0.00 0.00 0.00 47.33 48.09 3haq h GLY 113 CO -0.14 -0.26 0.50 0.00 0.00 0.00 0.00 176.54 176.64 3haq h ALA 114 N 0.02 1.33 -0.18 3.60 0.00 -0.84 -1.82 119.26 121.36 3haq h ALA 114 Ca 0.02 0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.00 3haq h ALA 114 Cb 0.60 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 3haq h ALA 114 CO -0.17 0.02 0.08 0.22 0.00 0.00 0.00 179.25 179.39 3haq h ASP 115 N 0.74 0.11 -0.18 0.00 1.82 -0.47 -0.94 116.42 117.50 3haq h ASP 115 Ca 0.46 0.01 0.01 0.00 -0.39 0.00 0.00 57.03 57.13 3haq h ASP 115 Cb 0.57 -0.01 -0.02 0.00 0.68 0.00 0.00 39.33 40.56 3haq h ASP 115 CO -0.32 0.09 0.07 1.23 -1.61 0.00 0.00 179.24 178.70 3haq h GLY 116 N 0.17 0.22 0.03 -0.78 0.00 -0.29 -1.78 103.07 100.64 3haq h GLY 116 Ca 0.08 -0.05 0.16 0.00 0.00 0.00 0.00 47.33 47.52 3haq h GLY 116 CO -0.06 0.04 0.30 -2.22 0.00 0.00 0.00 176.54 174.60 3haq h ILE 117 N 0.16 0.59 0.02 2.60 2.04 -1.26 0.25 117.51 121.91 3haq h ILE 117 Ca 0.07 -0.14 -0.00 0.00 1.00 0.00 0.00 64.86 65.79 3haq h ILE 117 Cb 0.04 0.14 0.00 0.00 -0.74 0.00 0.00 36.82 36.26 3haq h ILE 117 CO -0.07 0.07 -0.01 -0.03 0.00 0.00 0.00 178.15 178.12 3haq h MET 118 N 0.41 -0.03 -0.02 2.37 4.05 -0.35 0.15 114.93 121.51 3haq h MET 118 Ca 0.45 0.00 -0.25 0.00 -0.28 0.00 0.00 59.70 59.62 3haq h MET 118 Cb 0.74 0.01 0.02 0.00 -0.80 0.00 0.00 31.60 31.57 3haq h MET 118 CO -0.45 -0.01 -0.99 0.82 0.23 0.00 0.00 176.91 176.51 3haq h ILE 119 N -0.03 1.30 0.11 1.77 1.08 -1.30 -2.17 117.51 118.26 3haq h ILE 119 Ca -0.00 -2.23 -0.01 0.00 -0.39 0.00 0.00 64.86 62.23 3haq h ILE 119 Cb 0.02 2.32 0.00 0.00 -3.07 0.00 0.00 36.82 36.10 3haq h ILE 119 CO 0.00 0.69 -0.05 1.23 -0.69 0.00 0.00 178.15 179.33 3haq h GLY 120 N 0.56 -0.15 1.46 5.37 0.00 -0.33 -0.26 103.07 109.72 3haq h GLY 120 Ca -0.11 0.06 -0.09 0.00 0.00 0.00 0.00 47.33 47.19 3haq h GLY 120 CO 0.19 -0.06 -0.13 -0.91 0.00 0.00 0.00 176.54 175.63 3haq h THR 121 N -0.24 1.25 -0.38 4.70 1.35 -0.83 -1.67 112.91 117.09 3haq h THR 121 Ca -0.01 -1.13 0.03 0.00 -0.55 0.00 0.00 66.41 64.74 3haq h THR 121 Cb 0.19 1.12 -0.03 0.00 -1.73 0.00 0.00 68.15 67.70 3haq h THR 121 CO 0.02 0.38 0.19 1.23 -0.25 0.00 0.00 175.52 177.09 3haq h GLY 122 N 0.97 0.52 0.84 5.82 0.00 -1.31 0.23 103.07 110.14 3haq h GLY 122 Ca 0.10 -0.14 -0.02 0.00 0.00 0.00 0.00 47.33 47.27 3haq h GLY 122 CO 0.04 0.10 0.03 -2.00 0.00 0.00 0.00 176.54 174.71 3haq h LEU 123 N 0.39 0.32 -0.69 3.11 5.85 -0.90 0.12 115.31 123.51 3haq h LEU 123 Ca 0.16 -0.26 0.07 0.00 0.84 0.00 0.00 57.88 58.69 3haq h LEU 123 Cb 0.07 -0.08 -0.06 0.00 0.37 0.00 0.00 40.66 40.96 3haq h LEU 123 CO -0.11 0.50 0.38 0.58 -0.34 0.00 0.00 178.44 179.44 3haq h VAL 124 N 0.12 0.94 -0.15 1.05 2.07 -1.16 -2.20 116.25 116.93 3haq h VAL 124 Ca 0.06 -0.23 0.02 0.00 0.82 0.00 0.00 66.70 67.37 3haq h VAL 124 Cb 0.32 0.20 -0.02 0.00 -1.52 0.00 0.00 31.29 30.27 3haq h VAL 124 CO 0.00 0.12 0.02 1.23 0.02 0.00 0.00 177.57 178.97 3haq h GLY 125 N 0.68 0.15 1.58 2.17 0.00 -0.30 -2.11 103.07 105.24 3haq h GLY 125 Ca 0.31 -0.00 0.03 0.00 0.00 0.00 0.00 47.33 47.67 3haq h GLY 125 CO -0.20 -0.01 0.19 0.00 0.00 0.00 0.00 176.54 176.52 3haq h ALA 126 N 1.11 1.48 -0.01 3.60 0.00 -0.17 -2.81 119.26 122.45 3haq h ALA 126 Ca 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3haq h ALA 126 Cb 0.07 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3haq h ALA 126 CO -0.10 -0.23 -0.17 1.28 0.00 0.00 0.00 179.25 180.03 3haq n LEU 127 N -3.38 1.78 -4.76 0.00 4.77 -0.93 -4.95 117.00 109.53 3haq n LEU 127 Ca -0.00 -0.86 -0.40 0.00 -0.03 0.00 0.00 56.01 54.72 3haq n LEU 127 Cb 0.28 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.31 3haq n LEU 127 CO 0.22 0.33 0.73 -0.89 -1.33 0.00 0.00 177.39 176.45 3haq s THR 128 N -1.51 3.77 -0.84 -5.08 2.01 -0.82 -4.96 115.64 108.20 3haq s THR 128 Ca 0.14 1.72 0.22 0.00 0.31 0.00 0.00 61.69 64.08 3haq s THR 128 Cb 0.12 -4.07 -0.19 0.00 0.01 0.00 0.00 72.50 68.36 3haq s THR 128 CO 0.28 0.37 0.94 0.29 -0.69 0.00 0.00 174.62 175.81 3haq n LYS 129 N 1.15 0.11 -3.48 4.92 5.02 -1.26 -4.77 118.16 119.85 3haq n LYS 129 Ca -0.01 -0.02 -0.40 0.00 -2.02 0.00 0.00 58.31 55.86 3haq n LYS 129 Cb 0.46 -1.51 -0.10 0.00 -0.02 0.00 0.00 35.03 33.86 3haq n LYS 129 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3haq s VAL 130 N -3.08 5.24 0.15 -0.18 1.01 -1.26 -4.44 120.40 117.83 3haq s VAL 130 Ca 0.06 0.03 -0.17 0.00 0.00 0.00 0.00 61.98 61.90 3haq s VAL 130 Cb 0.16 -3.72 0.02 0.00 0.00 0.00 0.00 36.38 32.84 3haq s VAL 130 CO 0.84 0.03 1.72 0.22 0.00 0.00 0.00 175.10 177.91 3haq h TYR 131 N 8.43 0.02 -0.87 5.22 5.03 -1.92 -0.97 116.97 131.90 3haq h TYR 131 Ca -0.31 0.02 0.05 0.00 2.58 0.00 0.00 58.73 61.07 3haq h TYR 131 Cb 1.16 0.04 -0.05 0.00 1.55 0.00 0.00 36.73 39.42 3haq h TYR 131 CO 0.70 -0.03 0.57 0.77 -1.32 0.00 0.00 178.16 178.85 3haq h SER 132 N 0.12 0.90 0.92 -2.11 0.02 -1.98 -2.54 113.55 108.89 3haq h SER 132 Ca 0.15 -0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 61.02 3haq h SER 132 Cb 0.19 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.52 3haq h SER 132 CO -0.23 0.60 -0.34 1.88 -1.14 0.00 0.00 176.83 177.61 3haq h TYR 133 N 1.04 0.00 -0.87 3.45 0.05 -1.61 -2.27 116.97 116.76 3haq h TYR 133 Ca 0.36 0.00 0.20 0.00 0.05 0.00 0.00 58.73 59.34 3haq h TYR 133 Cb 0.11 0.00 -0.12 0.00 1.01 0.00 0.00 36.73 37.73 3haq h TYR 133 CO -0.00 0.34 0.38 0.00 -1.05 0.00 0.00 178.16 177.82 3haq h ARG 134 N 0.00 0.42 0.00 4.88 3.08 -0.98 -2.44 114.38 119.34 3haq h ARG 134 Ca -0.00 -0.03 -0.18 0.00 0.07 0.00 0.00 59.98 59.85 3haq h ARG 134 Cb 0.89 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.82 3haq h ARG 134 CO 0.04 0.28 -0.82 0.74 -1.07 0.00 0.00 179.97 179.14 3haq h PHE 135 N 0.44 0.07 -0.47 3.04 0.04 -1.47 -2.31 116.94 116.28 3haq h PHE 135 Ca 0.52 -0.04 0.03 0.00 2.80 0.00 0.00 57.97 61.29 3haq h PHE 135 Cb 0.93 -0.01 -0.04 0.00 2.20 0.00 0.00 35.95 39.04 3haq h PHE 135 CO -0.14 0.84 0.25 0.28 -0.60 0.00 0.00 178.31 178.95 3haq h VAL 136 N 0.02 1.00 -0.27 -0.55 2.07 -1.30 -1.02 116.25 116.21 3haq h VAL 136 Ca -0.02 -0.17 -0.04 0.00 0.82 0.00 0.00 66.70 67.30 3haq h VAL 136 Cb 1.45 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 31.66 3haq h VAL 136 CO 0.11 0.09 0.03 -0.50 0.02 0.00 0.00 177.57 177.32 3haq h TRP 137 N 0.50 0.49 -0.66 1.57 4.06 -1.45 -1.90 115.95 118.56 3haq h TRP 137 Ca 0.20 -0.07 0.14 0.00 2.06 0.00 0.00 58.89 61.21 3haq h TRP 137 Cb 0.07 -0.13 -0.12 0.00 -1.00 0.00 0.00 29.16 27.98 3haq h TRP 137 CO -0.09 0.58 -0.12 2.35 -3.56 0.00 0.00 178.44 177.60 3haq h TRP 138 N 0.26 -0.27 -0.53 0.49 7.01 -1.38 0.23 115.95 121.76 3haq h TRP 138 Ca 0.08 0.06 -0.06 0.00 2.11 0.00 0.00 58.89 61.08 3haq h TRP 138 Cb 0.37 0.22 -0.02 0.00 -2.10 0.00 0.00 29.16 27.63 3haq h TRP 138 CO 0.03 -0.26 0.10 0.00 -2.79 0.00 0.00 178.44 175.51 3haq h ALA 139 N 1.65 0.71 -0.46 2.65 0.00 -0.95 -0.78 119.26 122.07 3haq h ALA 139 Ca 0.33 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 3haq h ALA 139 Cb 0.52 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3haq h ALA 139 CO -0.65 0.44 0.28 0.82 0.00 0.00 0.00 179.25 180.14 3haq h ILE 140 N 0.77 1.14 -0.68 0.00 2.04 -0.99 -0.27 117.51 119.51 3haq h ILE 140 Ca 0.16 -0.32 -0.05 0.00 1.00 0.00 0.00 64.86 65.66 3haq h ILE 140 Cb 0.39 0.52 -0.03 0.00 -0.74 0.00 0.00 36.82 36.96 3haq h ILE 140 CO 0.01 0.14 0.23 -1.28 0.00 0.00 0.00 178.15 177.25 3haq h SER 141 N 0.61 0.99 -0.19 1.72 0.87 -0.25 -2.30 113.55 115.00 3haq h SER 141 Ca 0.17 -0.20 -0.11 0.00 -1.23 0.00 0.00 61.79 60.42 3haq h SER 141 Cb -0.01 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 61.68 3haq h SER 141 CO -0.03 0.92 -0.23 0.00 -0.53 0.00 0.00 176.83 176.96 3haq h THR 142 N 0.99 1.27 -0.42 2.23 1.03 -1.01 -1.51 112.91 115.49 3haq h THR 142 Ca 0.22 -1.30 0.01 0.00 -0.01 0.00 0.00 66.41 65.33 3haq h THR 142 Cb 0.28 1.26 -0.02 0.00 -1.07 0.00 0.00 68.15 68.60 3haq h THR 142 CO -0.01 0.43 0.27 0.00 -0.01 0.00 0.00 175.52 176.19 3haq h ALA 143 N 1.18 0.53 -0.64 0.00 0.00 -0.81 0.59 119.26 120.12 3haq h ALA 143 Ca 0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3haq h ALA 143 Cb 0.70 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.31 3haq h ALA 143 CO 0.05 -0.04 0.37 0.00 0.00 0.00 0.00 179.25 179.63 3haq h ALA 144 N 1.17 0.81 -0.41 0.00 0.00 -1.28 -1.99 119.26 117.56 3haq h ALA 144 Ca 0.16 -0.09 0.04 0.00 0.00 0.00 0.00 54.91 55.02 3haq h ALA 144 Cb -0.03 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.46 3haq h ALA 144 CO -0.05 0.31 0.17 1.98 0.00 0.00 0.00 179.25 181.65 3haq h MET 145 N 0.87 0.33 -0.04 0.00 -1.53 -1.02 -2.43 114.93 111.12 3haq h MET 145 Ca 0.23 -0.02 -0.08 0.00 -3.44 0.00 0.00 59.70 56.38 3haq h MET 145 Cb 0.00 -0.08 -0.01 0.00 -0.55 0.00 0.00 31.60 30.97 3haq h MET 145 CO -0.04 0.22 -0.37 -0.07 0.14 0.00 0.00 176.91 176.79 3haq h LEU 146 N 0.34 0.07 -0.13 3.39 3.38 -0.64 -0.70 115.31 121.03 3haq h LEU 146 Ca 0.18 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.13 3haq h LEU 146 Cb 0.14 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.87 3haq h LEU 146 CO -0.17 0.44 0.08 0.22 0.09 0.00 0.00 178.44 179.10 3haq h TYR 147 N 0.06 0.15 -0.24 1.13 3.20 -1.16 -1.17 116.97 118.95 3haq h TYR 147 Ca 0.01 0.00 -0.03 0.00 3.14 0.00 0.00 58.73 61.85 3haq h TYR 147 Cb 0.69 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.90 3haq h TYR 147 CO 0.00 0.09 0.04 0.00 -1.64 0.00 0.00 178.16 176.65 3haq h ALA 148 N 1.05 0.32 -0.64 1.82 0.00 -0.92 -0.67 119.26 120.22 3haq h ALA 148 Ca 0.05 -0.18 0.08 0.00 0.00 0.00 0.00 54.91 54.86 3haq h ALA 148 Cb -0.01 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.65 3haq h ALA 148 CO -0.02 -0.01 0.43 -0.07 0.00 0.00 0.00 179.25 179.58 3haq h LEU 149 N 0.20 0.49 -0.12 0.00 3.38 -1.13 0.91 115.31 119.04 3haq h LEU 149 Ca 0.07 0.01 -0.06 0.00 0.09 0.00 0.00 57.88 57.99 3haq h LEU 149 Cb 0.32 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 40.98 3haq h LEU 149 CO 0.00 0.30 -0.17 0.22 0.09 0.00 0.00 178.44 178.89 3haq h TYR 150 N 0.55 0.39 -0.52 1.13 3.20 -0.67 -0.86 116.97 120.19 3haq h TYR 150 Ca 0.29 -0.13 0.06 0.00 3.14 0.00 0.00 58.73 62.09 3haq h TYR 150 Cb 0.42 -0.08 -0.05 0.00 1.54 0.00 0.00 36.73 38.56 3haq h TYR 150 CO -0.00 0.77 0.23 0.28 -1.64 0.00 0.00 178.16 177.79 3haq h VAL 151 N -0.09 0.90 -0.59 1.81 2.07 -0.77 0.22 116.25 119.78 3haq h VAL 151 Ca 0.01 -0.15 -0.07 0.00 0.82 0.00 0.00 66.70 67.31 3haq h VAL 151 Cb 0.72 0.41 -0.02 0.00 -1.52 0.00 0.00 31.29 30.88 3haq h VAL 151 CO 0.04 0.08 0.08 -0.07 0.02 0.00 0.00 177.57 177.72 3haq h LEU 152 N 0.44 0.96 0.14 2.57 3.38 -0.63 0.10 115.31 122.28 3haq h LEU 152 Ca 0.24 -0.27 -0.21 0.00 0.09 0.00 0.00 57.88 57.73 3haq h LEU 152 Cb 0.20 -0.25 0.02 0.00 0.09 0.00 0.00 40.66 40.71 3haq h LEU 152 CO -0.20 0.98 -0.97 0.15 0.09 0.00 0.00 178.44 178.49 3haq h PHE 153 N 0.89 0.55 0.00 1.13 3.04 -1.02 -3.10 116.94 118.43 3haq h PHE 153 Ca 0.18 -0.40 -0.00 0.00 3.98 0.00 0.00 57.97 61.72 3haq h PHE 153 Cb 0.44 -0.02 -0.00 0.00 2.56 0.00 0.00 35.95 38.93 3haq h PHE 153 CO 0.03 1.37 -0.41 0.74 -2.02 0.00 0.00 178.31 178.03 3haq h PHE 154 N -0.33 0.00 0.09 0.41 0.04 -0.65 -3.35 116.94 113.15 3haq h PHE 154 Ca -0.18 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.59 3haq h PHE 154 Cb 1.70 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.85 3haq h PHE 154 CO 0.18 0.03 -0.04 0.78 -0.60 0.00 0.00 178.31 178.65 3haq h GLY 155 N -1.00 -0.13 1.54 -1.45 0.00 -1.22 -2.80 103.07 98.01 3haq h GLY 155 Ca -0.01 0.05 -0.13 0.00 0.00 0.00 0.00 47.33 47.24 3haq h GLY 155 CO -0.00 -0.05 -0.40 0.74 0.00 0.00 0.00 176.54 176.83 3haq h PHE 156 N -0.40 0.61 -0.85 5.60 -1.00 -0.82 -2.59 116.94 117.49 3haq h PHE 156 Ca -0.01 -0.17 0.01 0.00 2.81 0.00 0.00 57.97 60.60 3haq h PHE 156 Cb 0.33 -0.13 -0.04 0.00 3.61 0.00 0.00 35.95 39.72 3haq h PHE 156 CO 0.02 0.84 0.55 1.15 -1.61 0.00 0.00 178.31 179.25 3haq h THR 157 N 0.42 1.22 -0.40 -1.55 2.02 -1.62 0.98 112.91 113.99 3haq h THR 157 Ca 0.04 -0.42 0.08 0.00 0.77 0.00 0.00 66.41 66.87 3haq h THR 157 Cb 0.89 -0.01 -0.07 0.00 -1.74 0.00 0.00 68.15 67.22 3haq h THR 157 CO 0.08 0.22 -0.03 0.28 0.37 0.00 0.00 175.52 176.43 3haq h SER 158 N 1.15 -0.24 -0.67 4.18 0.02 -1.20 -1.99 113.55 114.81 3haq h SER 158 Ca 0.31 0.10 -0.06 0.00 -0.84 0.00 0.00 61.79 61.30 3haq h SER 158 Cb -0.11 0.19 -0.03 0.00 0.14 0.00 0.00 62.40 62.59 3haq h SER 158 CO -0.06 -0.08 0.18 0.11 -1.14 0.00 0.00 176.83 175.84 3haq h LYS 159 N 0.07 1.07 -0.12 3.45 1.79 -1.07 -2.22 116.57 119.54 3haq h LYS 159 Ca 0.20 -0.24 0.03 0.00 -2.18 0.00 0.00 60.65 58.46 3haq h LYS 159 Cb 0.29 -0.15 -0.00 0.00 -1.58 0.00 0.00 32.23 30.78 3haq h LYS 159 CO -0.36 0.94 0.11 0.00 -1.08 0.00 0.00 179.45 179.06 3haq h ALA 160 N 1.17 1.85 0.00 3.86 0.00 -0.12 -2.17 119.26 123.85 3haq h ALA 160 Ca 0.22 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.12 3haq h ALA 160 Cb 0.34 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.14 3haq h ALA 160 CO -0.00 -0.16 0.00 0.39 0.00 0.00 0.00 179.25 179.47 3haq n GLU 161 N -4.08 0.24 0.00 0.00 -0.58 -0.83 -1.97 120.64 113.42 3haq n GLU 161 Ca -0.00 0.30 0.12 0.00 -0.42 0.00 0.00 57.16 57.16 3haq n GLU 161 Cb 0.22 -1.84 0.26 0.00 -0.57 0.00 0.00 31.44 29.50 3haq n GLU 161 CO 0.00 0.00 0.00 -1.13 -0.48 0.00 0.00 177.13 175.52 3haq n SER 162 N -2.27 0.78 -4.90 1.62 3.41 -0.81 -4.93 113.62 106.51 3haq n SER 162 Ca 0.04 -0.57 -0.29 0.00 -0.26 0.00 0.00 58.87 57.79 3haq n SER 162 Cb 0.36 0.28 0.02 0.00 -0.26 0.00 0.00 64.21 64.61 3haq n SER 162 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3haq s MET 163 N -2.81 3.17 0.54 4.33 -1.94 -0.83 -5.05 119.30 116.71 3haq s MET 163 Ca 0.16 0.33 -0.22 0.00 -1.71 0.00 0.00 55.69 54.25 3haq s MET 163 Cb 0.18 -2.18 -0.05 0.00 2.01 0.00 0.00 34.83 34.79 3haq s MET 163 CO 0.65 -0.67 1.36 -0.98 -0.01 0.00 0.00 175.02 175.36 3haq s ARG 164 N -5.09 3.15 0.38 2.03 1.70 -1.26 -4.71 118.95 115.14 3haq s ARG 164 Ca 0.54 2.23 0.17 0.00 -0.47 0.00 0.00 55.73 58.20 3haq s ARG 164 Cb -0.11 -2.26 1.09 0.00 -0.57 0.00 0.00 34.95 33.10 3haq s ARG 164 CO 0.49 -1.18 1.74 -1.35 -1.08 0.00 0.00 175.30 173.91 3haq h PRO 165 N 1.46 0.38 -0.75 3.89 0.11 -1.96 -1.79 132.00 133.35 3haq h PRO 165 Ca -0.51 -0.02 -0.04 0.00 0.11 0.00 0.00 66.00 65.54 3haq h PRO 165 Cb 1.30 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 32.29 3haq h PRO 165 CO 0.57 0.25 0.33 1.49 -0.21 0.00 0.00 178.00 180.43 3haq h GLU 166 N 0.40 1.11 -0.29 1.05 4.57 -1.99 -0.35 114.58 119.07 3haq h GLU 166 Ca 0.64 -0.19 -0.04 0.00 -1.18 0.00 0.00 59.36 58.60 3haq h GLU 166 Cb 1.58 -0.19 -0.01 0.00 -0.16 0.00 0.00 28.75 29.97 3haq h GLU 166 CO -0.38 0.89 0.03 0.28 -1.18 0.00 0.00 179.01 178.65 3haq h VAL 167 N 1.08 1.24 -0.45 0.32 2.07 -1.70 -2.82 116.25 115.99 3haq h VAL 167 Ca 0.25 -0.86 -0.03 0.00 0.82 0.00 0.00 66.70 66.88 3haq h VAL 167 Cb 0.17 1.24 -0.02 0.00 -1.52 0.00 0.00 31.29 31.17 3haq h VAL 167 CO -0.03 0.28 0.15 0.00 0.02 0.00 0.00 177.57 177.99 3haq h ALA 168 N 0.85 0.59 -0.81 1.67 0.00 -1.25 -0.54 119.26 119.77 3haq h ALA 168 Ca 0.08 -0.17 0.01 0.00 0.00 0.00 0.00 54.91 54.84 3haq h ALA 168 Cb 0.38 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.95 3haq h ALA 168 CO 0.01 0.23 0.54 0.77 0.00 0.00 0.00 179.25 180.80 3haq h SER 169 N 0.59 0.92 -0.66 0.00 0.02 -1.12 0.11 113.55 113.42 3haq h SER 169 Ca 0.15 -0.02 -0.08 0.00 -0.84 0.00 0.00 61.79 61.00 3haq h SER 169 Cb 0.25 -0.23 -0.03 0.00 0.14 0.00 0.00 62.40 62.54 3haq h SER 169 CO -0.01 0.67 0.10 0.74 -1.14 0.00 0.00 176.83 177.19 3haq h THR 170 N 1.09 1.26 -0.63 -2.27 2.02 -1.20 -2.35 112.91 110.84 3haq h THR 170 Ca 0.30 -1.04 0.04 0.00 0.77 0.00 0.00 66.41 66.48 3haq h THR 170 Cb -0.11 0.66 -0.04 0.00 -1.74 0.00 0.00 68.15 66.91 3haq h THR 170 CO -0.07 0.39 0.37 0.15 0.37 0.00 0.00 175.52 176.73 3haq h PHE 171 N 1.02 0.69 -0.35 3.16 3.57 -0.51 -1.80 116.94 122.72 3haq h PHE 171 Ca 0.20 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.68 3haq h PHE 171 Cb 0.45 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 38.95 3haq h PHE 171 CO 0.03 0.38 0.06 0.87 -2.23 0.00 0.00 178.31 177.42 3haq h LYS 172 N 0.72 0.57 -0.76 1.11 1.57 -0.46 0.67 116.57 119.99 3haq h LYS 172 Ca 0.26 -0.15 0.07 0.00 -1.87 0.00 0.00 60.65 58.96 3haq h LYS 172 Cb 0.07 -0.07 -0.06 0.00 0.08 0.00 0.00 32.23 32.26 3haq h LYS 172 CO -0.13 0.64 0.44 0.28 -0.57 0.00 0.00 179.45 180.12 3haq h VAL 173 N 0.41 0.98 -0.05 0.50 2.07 -1.29 0.56 116.25 119.42 3haq h VAL 173 Ca 0.11 -0.27 -0.25 0.00 0.82 0.00 0.00 66.70 67.11 3haq h VAL 173 Cb 0.35 0.11 0.01 0.00 -1.52 0.00 0.00 31.29 30.24 3haq h VAL 173 CO 0.01 0.15 -0.94 -0.07 0.02 0.00 0.00 177.57 176.73 3haq h LEU 174 N 0.80 0.86 -0.82 2.57 3.38 -0.64 -1.66 115.31 119.81 3haq h LEU 174 Ca 0.34 -0.65 0.03 0.00 0.09 0.00 0.00 57.88 57.70 3haq h LEU 174 Cb 0.22 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 40.66 3haq h LEU 174 CO -0.19 1.45 0.52 -0.09 0.09 0.00 0.00 178.44 180.21 3haq h ARG 175 N 0.41 0.98 -0.44 1.13 2.43 0.47 -1.63 114.38 117.73 3haq h ARG 175 Ca -0.10 -0.06 -0.13 0.00 -0.81 0.00 0.00 59.98 58.89 3haq h ARG 175 Cb 1.58 -0.22 -0.01 0.00 -0.42 0.00 0.00 29.97 30.90 3haq h ARG 175 CO 0.18 0.65 -0.23 -0.91 -1.51 0.00 0.00 179.97 178.15 3haq h ASN 176 N 1.01 0.92 -0.53 -3.80 2.35 -0.63 0.55 115.58 115.46 3haq h ASN 176 Ca 0.33 -0.35 -0.04 0.00 -0.55 0.00 0.00 56.30 55.69 3haq h ASN 176 Cb 0.02 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 38.12 3haq h ASN 176 CO -0.12 1.11 0.19 0.58 -1.65 0.00 0.00 177.43 177.54 3haq h VAL 177 N 0.78 1.22 0.07 2.81 2.07 -1.27 -2.26 116.25 119.67 3haq h VAL 177 Ca 0.10 -0.73 -0.00 0.00 0.82 0.00 0.00 66.70 66.89 3haq h VAL 177 Cb 0.79 0.71 0.00 0.00 -1.52 0.00 0.00 31.29 31.27 3haq h VAL 177 CO 0.07 0.27 -0.03 0.74 0.02 0.00 0.00 177.57 178.63 3haq h THR 178 N 0.71 1.06 -0.46 2.57 2.02 -0.88 -1.49 112.91 116.44 3haq h THR 178 Ca 0.17 -0.43 0.05 0.00 0.77 0.00 0.00 66.41 66.98 3haq h THR 178 Cb 0.24 1.34 -0.05 0.00 -1.74 0.00 0.00 68.15 67.94 3haq h THR 178 CO -0.01 0.11 0.20 0.58 0.37 0.00 0.00 175.52 176.77 3haq h VAL 179 N -0.28 0.91 0.26 3.16 2.07 -0.88 -0.69 116.25 120.81 3haq h VAL 179 Ca -0.01 -0.14 -0.01 0.00 0.82 0.00 0.00 66.70 67.36 3haq h VAL 179 Cb 0.24 0.47 0.00 0.00 -1.52 0.00 0.00 31.29 30.49 3haq h VAL 179 CO 0.02 0.07 -0.13 0.58 0.02 0.00 0.00 177.57 178.13 3haq h VAL 180 N 0.40 0.78 -0.44 2.57 2.07 -1.39 -2.65 116.25 117.59 3haq h VAL 180 Ca 0.21 -0.32 -0.05 0.00 0.82 0.00 0.00 66.70 67.36 3haq h VAL 180 Cb 0.16 0.96 -0.02 0.00 -1.52 0.00 0.00 31.29 30.88 3haq h VAL 180 CO -0.18 0.07 0.07 -0.07 0.02 0.00 0.00 177.57 177.48 3haq h LEU 181 N -0.52 0.71 -0.24 2.57 3.38 -1.22 -3.20 115.31 116.79 3haq h LEU 181 Ca -0.04 -0.26 -0.21 0.00 0.09 0.00 0.00 57.88 57.46 3haq h LEU 181 Cb 0.38 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.95 3haq h LEU 181 CO 0.06 0.79 -0.84 -0.50 0.09 0.00 0.00 178.44 178.04 3haq h TRP 182 N 0.60 0.73 -0.20 1.13 4.06 -1.20 -2.84 115.95 118.22 3haq h TRP 182 Ca 0.13 -0.35 0.06 0.00 2.06 0.00 0.00 58.89 60.79 3haq h TRP 182 Cb 0.39 -0.10 -0.01 0.00 -1.00 0.00 0.00 29.16 28.44 3haq h TRP 182 CO 0.03 1.15 0.21 0.66 -3.56 0.00 0.00 178.44 176.94 3haq h SER 183 N 0.33 0.00 0.96 -3.49 4.64 -1.52 -2.57 113.55 111.91 3haq h SER 183 Ca -0.06 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.15 3haq h SER 183 Cb 1.45 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.53 3haq h SER 183 CO 0.15 0.00 -0.53 0.00 -0.87 0.00 0.00 176.83 175.59 3haq h ALA 184 N 1.76 0.84 -0.27 5.18 0.00 -1.50 -3.38 119.26 121.89 3haq h ALA 184 Ca 0.10 -0.48 -0.02 0.00 0.00 0.00 0.00 54.91 54.51 3haq h ALA 184 Cb 0.52 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 3haq h ALA 184 CO -0.00 0.66 0.09 1.88 0.00 0.00 0.00 179.25 181.87 3haq h TYR 185 N 0.00 0.43 -0.62 0.00 -1.99 -1.54 -1.90 116.97 111.35 3haq h TYR 185 Ca -0.01 -0.04 0.04 0.00 2.00 0.00 0.00 58.73 60.72 3haq h TYR 185 Cb 1.15 -0.13 -0.03 0.00 2.00 0.00 0.00 36.73 39.72 3haq h TYR 185 CO 0.00 0.47 0.41 -1.00 -0.00 0.00 0.00 178.16 178.04 3haq h PRO 186 N 0.28 0.70 -0.27 4.88 0.13 -1.73 -1.85 132.00 134.14 3haq h PRO 186 Ca 0.09 -0.04 -0.08 0.00 -0.87 0.00 0.00 66.00 65.09 3haq h PRO 186 Cb 0.24 -0.16 -0.01 0.00 0.13 0.00 0.00 31.00 31.20 3haq h PRO 186 CO -0.00 0.46 -0.15 0.28 -0.23 0.00 0.00 178.00 178.36 3haq h VAL 187 N 0.72 1.30 -0.76 1.56 2.07 -1.66 -1.87 116.25 117.62 3haq h VAL 187 Ca 0.25 -1.26 0.01 0.00 0.82 0.00 0.00 66.70 66.52 3haq h VAL 187 Cb 0.10 1.53 -0.04 0.00 -1.52 0.00 0.00 31.29 31.37 3haq h VAL 187 CO -0.07 0.40 0.50 0.58 0.02 0.00 0.00 177.57 179.00 3haq h VAL 188 N 0.32 1.19 -0.14 2.57 2.07 -1.15 -2.28 116.25 118.83 3haq h VAL 188 Ca 0.06 -0.35 -0.01 0.00 0.82 0.00 0.00 66.70 67.22 3haq h VAL 188 Cb 0.68 0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 3haq h VAL 188 CO 0.04 0.19 0.05 -0.25 0.02 0.00 0.00 177.57 177.62 3haq h TRP 189 N 1.02 0.23 -0.67 1.57 7.01 -1.36 0.20 115.95 123.94 3haq h TRP 189 Ca 0.28 -0.02 0.10 0.00 2.11 0.00 0.00 58.89 61.36 3haq h TRP 189 Cb -0.11 -0.07 -0.07 0.00 -2.10 0.00 0.00 29.16 26.81 3haq h TRP 189 CO -0.02 0.33 0.29 1.25 -2.79 0.00 0.00 178.44 177.50 3haq h LEU 190 N 0.06 0.34 0.00 0.65 5.85 -1.17 -2.67 115.31 118.37 3haq h LEU 190 Ca 0.05 0.07 0.00 0.00 0.84 0.00 0.00 57.88 58.84 3haq h LEU 190 Cb 0.20 0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.26 3haq h LEU 190 CO -0.00 0.19 -0.80 2.30 -0.34 0.00 0.00 178.44 179.78 3haq n ILE 191 N -4.94 0.13 -1.21 4.05 -5.35 -0.87 0.77 119.36 111.95 3haq n ILE 191 Ca 0.10 -0.15 0.00 0.00 -0.27 0.00 0.00 62.75 62.43 3haq n ILE 191 Cb 0.29 0.24 0.00 0.00 -1.74 0.00 0.00 39.64 38.43 3haq n ILE 191 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3haq n GLY 192 N 1.41 1.52 0.37 3.28 0.00 0.05 -0.52 105.19 111.31 3haq n GLY 192 Ca 0.03 -1.89 0.07 0.00 0.00 0.00 0.00 46.02 44.23 3haq n GLY 192 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 3haq h SER 193 N 0.00 0.82 1.52 1.61 0.02 -1.80 0.49 113.55 116.21 3haq h SER 193 Ca 0.00 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 3haq h SER 193 Cb 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 62.39 3haq h SER 193 CO 0.00 0.48 0.00 -0.33 -1.14 0.00 0.00 176.83 175.84 3haq h GLU 194 N 0.91 0.00 0.00 3.45 3.07 -1.88 -3.43 114.58 116.70 3haq h GLU 194 Ca 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.28 3haq h GLU 194 Cb 0.40 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.31 3haq h GLU 194 CO -0.18 0.00 0.00 0.41 -1.40 0.00 0.00 179.01 177.84 3haq n GLY 195 N 0.65 1.59 0.09 -3.84 0.00 -0.83 -4.89 105.19 97.97 3haq n GLY 195 Ca 0.03 -0.03 0.13 0.00 0.00 0.00 0.00 46.02 46.15 3haq n GLY 195 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3haq n ALA 196 N -3.00 2.34 -2.40 4.61 0.00 0.23 -4.91 120.51 117.37 3haq n ALA 196 Ca 0.00 -0.05 -0.12 0.00 0.00 0.00 0.00 53.44 53.27 3haq n ALA 196 Cb 0.00 -1.45 0.01 0.00 0.00 0.00 0.00 19.45 18.01 3haq n ALA 196 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3haq n GLY 197 N 1.33 -0.05 0.11 0.00 0.00 0.10 -4.94 105.19 101.75 3haq n GLY 197 Ca 0.06 -0.36 -0.21 0.00 0.00 0.00 0.00 46.02 45.50 3haq n GLY 197 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3haq h ILE 198 N -0.32 0.92 -3.43 -0.61 2.04 -1.26 -3.44 117.51 111.41 3haq h ILE 198 Ca -0.28 -2.22 -0.60 0.00 1.00 0.00 0.00 64.86 62.75 3haq h ILE 198 Cb 1.20 2.35 -0.10 0.00 -0.74 0.00 0.00 36.82 39.52 3haq h ILE 198 CO 0.31 0.44 0.22 -0.69 0.00 0.00 0.00 178.15 178.43 3haq s VAL 199 N -2.39 4.96 0.59 1.67 1.01 0.32 -5.01 120.40 121.55 3haq s VAL 199 Ca -0.27 1.23 -0.20 0.00 0.00 0.00 0.00 61.98 62.75 3haq s VAL 199 Cb 0.05 -3.97 -0.03 0.00 0.00 0.00 0.00 36.38 32.43 3haq s VAL 199 CO 0.63 0.02 1.30 -2.16 0.00 0.00 0.00 175.10 174.89 3haq s PRO 200 N 2.48 2.90 0.36 2.72 0.04 -1.26 -3.65 135.00 138.59 3haq s PRO 200 Ca 0.28 2.08 0.18 0.00 0.04 0.00 0.00 61.00 63.59 3haq s PRO 200 Cb -0.16 -2.04 1.22 0.00 0.04 0.00 0.00 34.50 33.57 3haq s PRO 200 CO 0.09 -1.33 1.63 1.25 0.04 0.00 0.00 177.00 178.67 3haq h LEU 201 N 1.02 0.42 -0.45 -3.56 5.85 -1.97 -0.62 115.31 115.99 3haq h LEU 201 Ca -0.51 0.22 -0.11 0.00 0.84 0.00 0.00 57.88 58.32 3haq h LEU 201 Cb 1.31 0.19 -0.01 0.00 0.37 0.00 0.00 40.66 42.52 3haq h LEU 201 CO 0.55 -0.27 -0.16 -0.55 -0.34 0.00 0.00 178.44 177.67 3haq h ASN 202 N 0.17 0.93 -0.22 1.25 -1.07 -1.93 -1.16 115.58 113.55 3haq h ASN 202 Ca 0.79 -0.38 -0.17 0.00 0.07 0.00 0.00 56.30 56.61 3haq h ASN 202 Cb 1.98 -0.25 0.00 0.00 -2.07 0.00 0.00 38.32 37.98 3haq h ASN 202 CO -0.66 1.10 -0.53 0.40 0.07 0.00 0.00 177.43 177.81 3haq h ILE 203 N 0.75 1.30 -0.85 6.14 1.08 -1.57 -1.88 117.51 122.47 3haq h ILE 203 Ca 0.11 -1.74 0.01 0.00 -0.39 0.00 0.00 64.86 62.85 3haq h ILE 203 Cb 0.72 1.82 -0.04 0.00 -3.07 0.00 0.00 36.82 36.25 3haq h ILE 203 CO 0.05 0.55 0.57 -0.08 -0.69 0.00 0.00 178.15 178.55 3haq h GLU 204 N 0.47 1.12 -0.54 2.37 4.81 -1.17 0.42 114.58 122.05 3haq h GLU 204 Ca -0.00 -0.07 -0.11 0.00 -0.13 0.00 0.00 59.36 59.04 3haq h GLU 204 Cb 1.14 -0.25 -0.02 0.00 0.63 0.00 0.00 28.75 30.25 3haq h GLU 204 CO 0.12 0.74 -0.11 1.15 -0.73 0.00 0.00 179.01 180.18 3haq h THR 205 N 1.15 1.27 -0.07 0.32 2.02 -1.11 -0.14 112.91 116.35 3haq h THR 205 Ca 0.31 -1.27 0.04 0.00 0.77 0.00 0.00 66.41 66.27 3haq h THR 205 Cb -0.12 0.96 -0.06 0.00 -1.74 0.00 0.00 68.15 67.19 3haq h THR 205 CO -0.07 0.45 -0.36 0.25 0.37 0.00 0.00 175.52 176.16 3haq h LEU 206 N 0.91 -1.10 -0.03 2.58 5.85 -0.69 -1.37 115.31 121.47 3haq h LEU 206 Ca 0.14 0.15 0.01 0.00 0.84 0.00 0.00 57.88 59.02 3haq h LEU 206 Cb 0.67 0.45 -0.02 0.00 0.37 0.00 0.00 40.66 42.14 3haq h LEU 206 CO 0.05 -0.40 -0.05 -0.07 -0.34 0.00 0.00 178.44 177.63 3haq h LEU 207 N -0.47 -0.15 -1.41 2.25 3.38 -0.51 -2.32 115.31 116.07 3haq h LEU 207 Ca 0.07 0.03 0.02 0.00 0.09 0.00 0.00 57.88 58.09 3haq h LEU 207 Cb 0.59 0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.38 3haq h LEU 207 CO -0.33 -0.07 0.41 -0.26 0.09 0.00 0.00 178.44 178.28 3haq h PHE 208 N -0.07 0.74 -0.04 1.13 0.04 -1.01 -1.47 116.94 116.27 3haq h PHE 208 Ca 0.03 0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.81 3haq h PHE 208 Cb 0.12 -0.25 -0.00 0.00 2.20 0.00 0.00 35.95 38.01 3haq h PHE 208 CO -0.14 0.45 0.00 1.98 -0.60 0.00 0.00 178.31 180.01 3haq h MET 209 N 0.79 0.07 -0.71 1.51 4.05 -0.88 0.33 114.93 120.08 3haq h MET 209 Ca 0.24 -0.02 -0.00 0.00 -0.28 0.00 0.00 59.70 59.64 3haq h MET 209 Cb -0.00 -0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 30.76 3haq h MET 209 CO -0.06 0.32 0.44 0.28 0.23 0.00 0.00 176.91 178.12 3haq h VAL 210 N -0.20 1.20 0.14 -5.77 2.07 -1.34 -0.63 116.25 111.71 3haq h VAL 210 Ca 0.01 -0.41 -0.01 0.00 0.82 0.00 0.00 66.70 67.12 3haq h VAL 210 Cb 0.29 0.19 0.00 0.00 -1.52 0.00 0.00 31.29 30.25 3haq h VAL 210 CO 0.00 0.20 -0.07 -0.07 0.02 0.00 0.00 177.57 177.65 3haq h LEU 211 N 0.96 -0.15 -0.35 2.57 3.38 -1.10 -2.58 115.31 118.03 3haq h LEU 211 Ca 0.26 -0.08 0.02 0.00 0.09 0.00 0.00 57.88 58.16 3haq h LEU 211 Cb -0.06 0.04 -0.03 0.00 0.09 0.00 0.00 40.66 40.71 3haq h LEU 211 CO -0.05 -0.02 0.19 0.44 0.09 0.00 0.00 178.44 179.10 3haq h ASP 212 N -0.29 0.30 0.08 -0.43 5.19 -0.16 -0.59 116.42 120.52 3haq h ASP 212 Ca -0.02 0.01 -0.00 0.00 -0.62 0.00 0.00 57.03 56.40 3haq h ASP 212 Cb 0.23 -0.05 0.00 0.00 0.18 0.00 0.00 39.33 39.69 3haq h ASP 212 CO 0.03 0.22 -0.04 0.58 -3.12 0.00 0.00 179.24 176.91 3haq h VAL 213 N 0.39 1.14 -0.72 -1.35 2.07 -1.19 -1.54 116.25 115.06 3haq h VAL 213 Ca 0.14 -0.79 0.13 0.00 0.82 0.00 0.00 66.70 67.00 3haq h VAL 213 Cb 0.03 1.65 -0.09 0.00 -1.52 0.00 0.00 31.29 31.36 3haq h VAL 213 CO -0.08 0.19 0.28 0.28 0.02 0.00 0.00 177.57 178.26 3haq h SER 214 N -0.46 0.26 1.61 0.57 0.02 -1.41 0.35 113.55 114.49 3haq h SER 214 Ca -0.01 0.10 0.00 0.00 -0.84 0.00 0.00 61.79 61.04 3haq h SER 214 Cb 0.40 0.08 0.00 0.00 0.14 0.00 0.00 62.40 63.02 3haq h SER 214 CO 0.02 0.11 -0.03 0.00 -1.14 0.00 0.00 176.83 175.79 3haq h ALA 215 N 1.52 0.98 0.00 3.77 0.00 -0.95 -0.74 119.26 123.84 3haq h ALA 215 Ca 0.39 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 55.22 3haq h ALA 215 Cb 0.56 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 3haq h ALA 215 CO -0.38 0.00 -0.98 1.63 0.00 0.00 0.00 179.25 179.51 3haq n LYS 216 N -2.52 0.14 0.07 0.00 5.02 -0.59 -4.42 118.16 115.86 3haq n LYS 216 Ca 0.05 0.06 -0.22 0.00 -2.02 0.00 0.00 58.31 56.17 3haq n LYS 216 Cb 0.46 -0.73 -0.15 0.00 -0.02 0.00 0.00 35.03 34.59 3haq n LYS 216 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3haq h VAL 217 N -0.24 1.17 0.42 -0.18 2.07 -0.50 -1.24 116.25 117.75 3haq h VAL 217 Ca -0.11 -2.53 -0.02 0.00 0.82 0.00 0.00 66.70 64.86 3haq h VAL 217 Cb 0.84 2.92 0.00 0.00 -1.52 0.00 0.00 31.29 33.53 3haq h VAL 217 CO -0.07 0.77 -0.20 1.23 0.02 0.00 0.00 177.57 179.32 3haq h GLY 218 N 0.14 -0.59 -0.54 2.17 0.00 -1.08 0.30 103.07 103.47 3haq h GLY 218 Ca -0.27 0.22 0.10 0.00 0.00 0.00 0.00 47.33 47.38 3haq h GLY 218 CO 0.16 -0.21 -0.41 -2.75 0.00 0.00 0.00 176.54 173.32 3haq h PHE 219 N -0.61 -1.21 -0.31 5.60 3.04 -1.25 -1.96 116.94 120.23 3haq h PHE 219 Ca -0.06 0.08 -0.09 0.00 3.98 0.00 0.00 57.97 61.89 3haq h PHE 219 Cb 0.46 0.62 -0.02 0.00 2.56 0.00 0.00 35.95 39.57 3haq h PHE 219 CO -0.04 -0.41 -0.17 0.78 -2.02 0.00 0.00 178.31 176.45 3haq h GLY 220 N -0.19 0.61 1.20 2.40 0.00 -0.99 -1.24 103.07 104.87 3haq h GLY 220 Ca 0.21 -0.46 -0.05 0.00 0.00 0.00 0.00 47.33 47.02 3haq h GLY 220 CO -0.72 0.42 0.19 1.41 0.00 0.00 0.00 176.54 177.84 3haq h LEU 221 N 0.51 0.94 -0.13 3.11 3.38 0.05 0.20 115.31 123.36 3haq h LEU 221 Ca 0.09 -0.17 -0.05 0.00 0.09 0.00 0.00 57.88 57.83 3haq h LEU 221 Cb 0.59 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 41.09 3haq h LEU 221 CO 0.04 0.89 -0.12 0.40 0.09 0.00 0.00 178.44 179.73 3haq h ILE 222 N 0.97 1.35 0.02 1.22 2.04 -0.90 -3.06 117.51 119.15 3haq h ILE 222 Ca 0.21 -1.27 -0.00 0.00 1.00 0.00 0.00 64.86 64.80 3haq h ILE 222 Cb 0.29 1.89 0.00 0.00 -0.74 0.00 0.00 36.82 38.26 3haq h ILE 222 CO -0.01 0.37 -0.01 0.25 0.00 0.00 0.00 178.15 178.75 3haq h LEU 223 N -0.06 -0.02 -0.45 1.44 5.85 -1.12 -3.20 115.31 117.74 3haq h LEU 223 Ca 0.02 -0.33 0.00 0.00 0.84 0.00 0.00 57.88 58.42 3haq h LEU 223 Cb 0.64 0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.68 3haq h LEU 223 CO 0.03 0.31 0.00 -0.07 -0.34 0.00 0.00 178.44 178.38 3haq h LEU 224 N -0.36 0.00 -0.45 2.25 3.38 -0.72 -2.07 115.31 117.34 3haq h LEU 224 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3haq h LEU 224 Cb 0.35 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.10 3haq h LEU 224 CO 0.00 0.00 -0.27 -2.11 0.09 0.00 0.00 178.44 176.16 3haq n ARG 225 N -2.74 0.78 -2.50 1.13 1.85 -1.15 -4.96 116.66 109.07 3haq n ARG 225 Ca 0.03 -0.45 -0.32 0.00 -1.00 0.00 0.00 57.85 56.11 3haq n ARG 225 Cb 0.40 -1.49 -0.04 0.00 -1.05 0.00 0.00 32.46 30.28 3haq n ARG 225 CO 0.00 0.00 0.00 0.45 -0.01 0.00 0.00 177.63 178.07 3haq s SER 226 N -2.53 6.67 0.24 2.89 0.15 -0.78 -4.95 113.70 115.39 3haq s SER 226 Ca 0.24 1.62 0.25 0.00 0.70 0.00 0.00 55.95 58.75 3haq s SER 226 Cb 0.19 -2.52 0.91 0.00 -1.71 0.00 0.00 66.02 62.90 3haq s SER 226 CO 0.53 -0.55 1.74 0.54 1.20 0.00 0.00 173.24 176.70 3haq n ARG 227 N -1.34 0.23 0.31 5.44 1.74 -1.26 -3.79 116.66 117.98 3haq n ARG 227 Ca 0.07 0.34 0.19 0.00 -0.77 0.00 0.00 57.85 57.67 3haq n ARG 227 Cb 0.54 -1.85 1.06 0.00 -1.02 0.00 0.00 32.46 31.19 3haq n ARG 227 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3haq h ALA 228 N 2.37 1.28 -0.01 7.54 0.00 -1.89 -2.66 119.26 125.91 3haq h ALA 228 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3haq h ALA 228 Cb 0.53 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.32 3haq h ALA 228 CO 0.00 -0.02 -0.22 0.44 0.00 0.00 0.00 179.25 179.44 3haq n ILE 229 N -3.46 0.00 -3.24 0.00 -5.35 -1.25 -4.90 119.36 101.17 3haq n ILE 229 Ca -0.03 -0.09 -0.38 0.00 -0.27 0.00 0.00 62.75 61.99 3haq n ILE 229 Cb 0.10 0.19 -0.06 0.00 -1.74 0.00 0.00 39.64 38.13 3haq n ILE 229 CO 0.00 0.00 0.00 -0.36 -1.76 0.00 0.00 176.55 174.43 3haq s PHE 230 N -2.55 3.75 -2.00 4.28 0.40 -1.00 -2.35 117.98 118.50 3haq s PHE 230 Ca 0.24 1.28 0.15 0.00 -0.60 0.00 0.00 56.93 58.00 3haq s PHE 230 Cb 0.19 -2.51 0.90 0.00 0.51 0.00 0.00 43.02 42.11 3haq s PHE 230 CO 0.52 0.51 1.31 0.41 0.70 0.00 0.00 175.22 178.68