#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 101m s VAL 1 N 0.00 -0.01 0.15 3.17 1.01 -1.26 -5.07 120.40 118.39 101m s VAL 1 Ca 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 61.98 61.97 101m s VAL 1 Cb 0.00 -0.27 -0.06 0.00 0.00 0.00 0.00 36.38 36.06 101m s VAL 1 CO 0.00 0.02 0.39 -0.76 0.00 0.00 0.00 175.10 174.75 101m s LEU 2 N 0.38 4.26 0.69 3.92 1.02 -1.26 -5.10 118.68 122.59 101m s LEU 2 Ca -0.02 0.63 -0.09 0.00 0.02 0.00 0.00 54.13 54.66 101m s LEU 2 Cb -0.04 -3.33 0.03 0.00 0.02 0.00 0.00 46.19 42.87 101m s LEU 2 CO -0.02 0.04 1.05 -0.94 0.02 0.00 0.00 176.35 176.50 101m s SER 3 N -2.40 5.18 0.31 2.29 1.04 -1.26 -4.90 113.70 113.97 101m s SER 3 Ca 0.41 0.83 0.01 0.00 0.48 0.00 0.00 55.95 57.68 101m s SER 3 Cb -0.12 -1.59 0.52 0.00 0.10 0.00 0.00 66.02 64.93 101m s SER 3 CO 0.24 -1.43 1.90 -0.08 0.98 0.00 0.00 173.24 174.85 101m h GLU 4 N -0.60 0.77 -0.81 4.02 4.57 -1.99 -1.72 114.58 118.83 101m h GLU 4 Ca -0.45 -0.12 0.01 0.00 -1.18 0.00 0.00 59.36 57.62 101m h GLU 4 Cb 1.28 -0.14 -0.04 0.00 -0.16 0.00 0.00 28.75 29.69 101m h GLU 4 CO 0.63 0.64 0.53 0.78 -1.18 0.00 0.00 179.01 180.41 101m h GLY 5 N 0.90 1.15 1.11 1.92 0.00 -1.99 0.72 103.07 106.87 101m h GLY 5 Ca 0.18 -0.42 -0.14 0.00 0.00 0.00 0.00 47.33 46.96 101m h GLY 5 CO -0.02 0.39 -0.26 0.83 0.00 0.00 0.00 176.54 177.49 101m h GLU 6 N 1.07 0.97 -0.53 4.80 5.08 -1.79 -2.34 114.58 121.83 101m h GLU 6 Ca 0.30 -0.44 -0.05 0.00 -1.00 0.00 0.00 59.36 58.17 101m h GLU 6 Cb -0.09 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.12 101m h GLU 6 CO -0.08 1.11 0.14 -1.49 -1.00 0.00 0.00 179.01 177.69 101m h TRP 7 N 0.81 0.83 -0.60 4.33 4.06 -0.87 -1.98 115.95 122.53 101m h TRP 7 Ca 0.09 -0.07 -0.07 0.00 2.06 0.00 0.00 58.89 60.90 101m h TRP 7 Cb 0.85 -0.24 -0.03 0.00 -1.00 0.00 0.00 29.16 28.74 101m h TRP 7 CO 0.06 0.69 0.09 1.96 -3.56 0.00 0.00 178.44 177.68 101m h GLN 8 N 0.78 0.97 -0.55 0.49 1.08 -0.62 -0.14 115.11 117.12 101m h GLN 8 Ca 0.17 -0.24 -0.06 0.00 -1.45 0.00 0.00 58.65 57.07 101m h GLN 8 Cb 0.27 -0.12 -0.02 0.00 -0.05 0.00 0.00 27.48 27.56 101m h GLN 8 CO -0.00 0.90 0.12 -0.07 -0.95 0.00 0.00 178.83 178.82 101m h LEU 9 N 0.92 0.85 0.04 1.46 3.38 -0.93 -0.61 115.31 120.43 101m h LEU 9 Ca 0.19 -0.24 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 101m h LEU 9 Cb 0.41 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.93 101m h LEU 9 CO 0.01 0.88 -0.02 0.58 0.09 0.00 0.00 178.44 179.98 101m h VAL 10 N 0.79 1.10 0.00 1.22 2.07 -1.12 -2.87 116.25 117.45 101m h VAL 10 Ca 0.17 -0.43 -0.06 0.00 0.82 0.00 0.00 66.70 67.20 101m h VAL 10 Cb 0.37 1.39 -0.01 0.00 -1.52 0.00 0.00 31.29 31.52 101m h VAL 10 CO 0.01 0.11 -0.28 -0.07 0.02 0.00 0.00 177.57 177.36 101m h LEU 11 N -0.24 0.00 -0.26 2.57 3.38 -0.98 -1.63 115.31 118.15 101m h LEU 11 Ca -0.01 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.82 101m h LEU 11 Cb 0.22 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.97 101m h LEU 11 CO 0.01 0.28 -0.41 -0.74 0.09 0.00 0.00 178.44 177.66 101m h HIS 12 N 0.00 0.92 -0.02 1.13 2.76 -1.01 -1.95 115.15 116.97 101m h HIS 12 Ca -0.00 -0.31 -0.19 0.00 -2.20 0.00 0.00 60.37 57.66 101m h HIS 12 Cb 0.70 -0.18 -0.01 0.00 1.55 0.00 0.00 27.41 29.47 101m h HIS 12 CO 0.00 1.10 -0.82 -0.24 -1.30 0.00 0.00 177.93 176.67 101m h VAL 13 N 0.48 1.45 -0.22 5.26 3.04 -1.39 -3.19 116.25 121.69 101m h VAL 13 Ca 0.02 -2.43 -0.04 0.00 -1.01 0.00 0.00 66.70 63.25 101m h VAL 13 Cb 1.01 2.33 -0.01 0.00 -2.01 0.00 0.00 31.29 32.61 101m h VAL 13 CO 0.09 0.71 -0.03 -0.25 -1.01 0.00 0.00 177.57 177.09 101m h TRP 14 N 0.15 0.33 -0.00 3.17 2.91 -1.21 -1.48 115.95 119.81 101m h TRP 14 Ca -0.04 -0.02 -0.01 0.00 1.13 0.00 0.00 58.89 59.94 101m h TRP 14 Cb 1.42 -0.10 -0.00 0.00 -0.51 0.00 0.00 29.16 29.97 101m h TRP 14 CO 0.03 0.37 -0.05 0.00 -1.03 0.00 0.00 178.44 177.75 101m h ALA 15 N 1.66 1.90 0.00 2.65 0.00 -1.33 -1.05 119.26 123.09 101m h ALA 15 Ca 0.07 -0.05 -0.18 0.00 0.00 0.00 0.00 54.91 54.75 101m h ALA 15 Cb 0.27 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.06 101m h ALA 15 CO 0.01 0.07 -0.71 0.87 0.00 0.00 0.00 179.25 179.49 101m h LYS 16 N 0.00 0.48 -0.77 0.00 1.79 -1.38 -3.18 116.57 113.51 101m h LYS 16 Ca 0.00 -0.52 0.10 0.00 -2.18 0.00 0.00 60.65 58.05 101m h LYS 16 Cb 0.10 0.15 -0.07 0.00 -1.58 0.00 0.00 32.23 30.82 101m h LYS 16 CO 0.01 1.16 0.41 0.28 -1.08 0.00 0.00 179.45 180.23 101m h VAL 17 N 0.01 0.87 0.00 0.50 2.07 -1.01 -1.47 116.25 117.21 101m h VAL 17 Ca -0.09 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.19 101m h VAL 17 Cb 1.41 0.12 0.00 0.00 -1.52 0.00 0.00 31.29 31.30 101m h VAL 17 CO 0.14 0.13 0.00 -0.62 0.02 0.00 0.00 177.57 177.24 101m n GLU 18 N -4.81 0.09 0.25 1.57 1.02 -0.46 -1.51 120.64 116.78 101m n GLU 18 Ca 0.13 0.48 0.13 0.00 -0.02 0.00 0.00 57.16 57.87 101m n GLU 18 Cb 0.28 -1.74 0.57 0.00 -0.02 0.00 0.00 31.44 30.54 101m n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 101m h ALA 19 N 2.16 1.04 -1.27 0.62 0.00 -1.30 -3.36 119.26 117.15 101m h ALA 19 Ca 0.00 -0.12 -0.34 0.00 0.00 0.00 0.00 54.91 54.45 101m h ALA 19 Cb 0.14 -0.02 -0.25 0.00 0.00 0.00 0.00 17.79 17.66 101m h ALA 19 CO 0.00 0.16 -0.72 -3.47 0.00 0.00 0.00 179.25 175.23 101m n ASP 20 N -3.30 -1.99 -0.20 0.00 2.03 -0.57 -5.02 116.55 107.50 101m n ASP 20 Ca 0.00 -2.84 -0.08 0.00 0.52 0.00 0.00 54.79 52.40 101m n ASP 20 Cb 0.36 0.81 0.02 0.00 -0.72 0.00 0.00 41.12 41.59 101m n ASP 20 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 101m h VAL 21 N 3.93 1.22 -0.39 5.18 2.07 -1.70 -2.34 116.25 124.23 101m h VAL 21 Ca 0.06 -0.69 -0.03 0.00 0.82 0.00 0.00 66.70 66.86 101m h VAL 21 Cb 1.00 0.62 -0.02 0.00 -1.52 0.00 0.00 31.29 31.38 101m h VAL 21 CO 0.25 0.27 0.11 0.00 0.02 0.00 0.00 177.57 178.22 101m h ALA 22 N 1.07 0.51 -0.54 1.67 0.00 -1.91 -1.12 119.26 118.95 101m h ALA 22 Ca 0.19 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 101m h ALA 22 Cb 0.20 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 101m h ALA 22 CO -0.02 0.18 0.28 0.78 0.00 0.00 0.00 179.25 180.47 101m h GLY 23 N 0.49 0.82 1.26 0.00 0.00 -1.94 -1.87 103.07 101.84 101m h GLY 23 Ca 0.12 -0.39 -0.12 0.00 0.00 0.00 0.00 47.33 46.95 101m h GLY 23 CO -0.00 0.37 -0.21 0.45 0.00 0.00 0.00 176.54 177.14 101m h HIS 24 N 0.73 0.97 -0.80 5.60 3.86 -1.35 -2.60 115.15 121.55 101m h HIS 24 Ca 0.19 -0.22 -0.02 0.00 -1.16 0.00 0.00 60.37 59.16 101m h HIS 24 Cb 0.08 -0.23 -0.04 0.00 1.06 0.00 0.00 27.41 28.28 101m h HIS 24 CO -0.01 0.98 0.44 0.78 0.86 0.00 0.00 177.93 180.98 101m h GLY 25 N 0.94 1.19 0.82 2.45 0.00 -0.94 -1.56 103.07 105.98 101m h GLY 25 Ca 0.10 -0.54 -0.01 0.00 0.00 0.00 0.00 47.33 46.88 101m h GLY 25 CO 0.06 0.52 -0.07 1.46 0.00 0.00 0.00 176.54 178.51 101m h GLN 26 N 1.11 -0.18 -0.55 4.80 4.20 -1.28 -2.06 115.11 121.16 101m h GLN 26 Ca 0.28 0.01 0.07 0.00 0.06 0.00 0.00 58.65 59.08 101m h GLN 26 Cb 0.04 0.04 -0.06 0.00 0.30 0.00 0.00 27.48 27.80 101m h GLN 26 CO -0.04 0.03 0.22 -0.44 -0.67 0.00 0.00 178.83 177.92 101m h ASP 27 N -0.37 0.24 -0.23 1.46 5.19 -1.33 -0.28 116.42 121.09 101m h ASP 27 Ca -0.02 0.06 -0.01 0.00 -0.62 0.00 0.00 57.03 56.44 101m h ASP 27 Cb 0.30 0.03 -0.01 0.00 0.18 0.00 0.00 39.33 39.83 101m h ASP 27 CO 0.03 0.16 0.10 0.40 -3.12 0.00 0.00 179.24 176.81 101m h ILE 28 N 0.41 1.16 -0.41 0.35 2.04 -1.28 -1.28 117.51 118.50 101m h ILE 28 Ca 0.26 -0.47 -0.13 0.00 1.00 0.00 0.00 64.86 65.52 101m h ILE 28 Cb 0.28 1.04 -0.01 0.00 -0.74 0.00 0.00 36.82 37.39 101m h ILE 28 CO -0.25 0.16 -0.28 -0.07 0.00 0.00 0.00 178.15 177.71 101m h LEU 29 N 0.23 0.91 -0.53 1.44 3.38 -1.14 -0.26 115.31 119.33 101m h LEU 29 Ca 0.08 -0.36 -0.05 0.00 0.09 0.00 0.00 57.88 57.63 101m h LEU 29 Cb 0.16 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 101m h LEU 29 CO -0.01 1.12 0.13 0.40 0.09 0.00 0.00 178.44 180.17 101m h ILE 30 N 0.74 1.24 -0.37 1.22 2.04 -1.05 0.51 117.51 121.85 101m h ILE 30 Ca 0.09 -0.87 0.01 0.00 1.00 0.00 0.00 64.86 65.09 101m h ILE 30 Cb 0.83 0.79 -0.02 0.00 -0.74 0.00 0.00 36.82 37.68 101m h ILE 30 CO 0.07 0.32 0.23 -0.09 0.00 0.00 0.00 178.15 178.68 101m h ARG 31 N 0.75 0.46 0.06 2.37 9.65 -0.99 -0.06 114.38 126.61 101m h ARG 31 Ca 0.17 -0.03 0.01 0.00 -1.10 0.00 0.00 59.98 59.02 101m h ARG 31 Cb 0.34 -0.10 -0.01 0.00 -1.39 0.00 0.00 29.97 28.80 101m h ARG 31 CO 0.00 0.31 -0.07 1.25 2.80 0.00 0.00 179.97 184.25 101m h LEU 32 N 0.48 -0.20 -1.29 3.80 5.85 -0.62 -0.64 115.31 122.68 101m h LEU 32 Ca 0.14 0.02 -0.05 0.00 0.84 0.00 0.00 57.88 58.83 101m h LEU 32 Cb -0.03 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.06 101m h LEU 32 CO -0.05 -0.12 -0.06 -0.26 -0.34 0.00 0.00 178.44 177.62 101m h PHE 33 N -0.16 0.42 0.12 1.25 0.04 -0.68 0.60 116.94 118.53 101m h PHE 33 Ca 0.01 -0.04 -0.28 0.00 2.80 0.00 0.00 57.97 60.45 101m h PHE 33 Cb 0.16 -0.12 0.03 0.00 2.20 0.00 0.00 35.95 38.22 101m h PHE 33 CO -0.11 0.47 -1.18 0.87 -0.60 0.00 0.00 178.31 177.76 101m h LYS 34 N 0.38 0.59 -0.09 1.51 1.57 -0.83 -2.74 116.57 116.97 101m h LYS 34 Ca 0.08 -0.79 -0.17 0.00 -1.87 0.00 0.00 60.65 57.90 101m h LYS 34 Cb 0.36 0.26 -0.01 0.00 0.08 0.00 0.00 32.23 32.92 101m h LYS 34 CO 0.02 1.36 -0.68 0.77 -0.57 0.00 0.00 179.45 180.34 101m h SER 35 N 0.19 0.45 -2.32 0.86 0.02 -0.97 -3.39 113.55 108.38 101m h SER 35 Ca -0.18 -0.28 -0.59 0.00 -0.84 0.00 0.00 61.79 59.90 101m h SER 35 Cb 1.87 -0.13 -0.38 0.00 0.14 0.00 0.00 62.40 63.89 101m h SER 35 CO 0.23 1.00 -0.99 1.41 -1.14 0.00 0.00 176.83 177.33 101m n HIS 36 N -3.85 -0.85 -0.05 3.45 8.25 0.19 -5.00 115.22 117.34 101m n HIS 36 Ca -0.04 -3.34 0.24 0.00 -0.26 0.00 0.00 57.72 54.33 101m n HIS 36 Cb 0.68 0.19 0.72 0.00 1.12 0.00 0.00 29.99 32.70 101m n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 101m h PRO 37 N 5.44 0.00 -0.00 -0.41 0.11 -1.69 -1.27 132.00 134.18 101m h PRO 37 Ca 0.25 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.35 101m h PRO 37 Cb 0.91 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.01 101m h PRO 37 CO 0.38 0.00 -0.02 1.05 -0.21 0.00 0.00 178.00 179.20 101m h GLU 38 N 0.00 0.00 0.00 1.05 9.09 -1.93 -1.99 114.58 120.80 101m h GLU 38 Ca 0.32 -0.00 -0.06 0.00 0.05 0.00 0.00 59.36 59.67 101m h GLU 38 Cb 1.41 -0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.50 101m h GLU 38 CO -0.00 0.02 -0.28 1.79 0.05 0.00 0.00 179.01 180.59 101m h THR 39 N 0.00 1.12 0.00 -1.06 1.35 -1.58 -2.85 112.91 109.89 101m h THR 39 Ca 0.00 -0.98 -0.01 0.00 -0.55 0.00 0.00 66.41 64.87 101m h THR 39 Cb 0.04 1.54 -0.00 0.00 -1.73 0.00 0.00 68.15 67.99 101m h THR 39 CO 0.00 0.27 -0.06 0.25 -0.25 0.00 0.00 175.52 175.74 101m h LEU 40 N 0.00 0.00 -2.28 3.87 5.85 -1.53 -2.34 115.31 118.87 101m h LEU 40 Ca -0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 101m h LEU 40 Cb 0.51 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.54 101m h LEU 40 CO 0.04 0.06 0.01 -0.33 -0.34 0.00 0.00 178.44 177.87 101m h GLU 41 N 0.00 0.00 0.00 1.25 5.08 -1.63 -1.98 114.58 117.29 101m h GLU 41 Ca -0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 101m h GLU 41 Cb 0.10 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.35 101m h GLU 41 CO 0.01 0.00 -0.06 0.87 -1.00 0.00 0.00 179.01 178.82 101m h LYS 42 N 0.00 0.00 -3.82 2.33 1.79 -1.61 -3.39 116.57 111.87 101m h LYS 42 Ca 0.01 0.00 -0.78 0.00 -2.18 0.00 0.00 60.65 57.69 101m h LYS 42 Cb 0.03 0.00 -0.27 0.00 -1.58 0.00 0.00 32.23 30.41 101m h LYS 42 CO -0.00 0.06 0.06 -0.06 -1.08 0.00 0.00 179.45 178.44 101m s PHE 43 N -3.65 3.73 0.40 -1.35 0.08 -0.74 -4.92 117.98 111.54 101m s PHE 43 Ca 0.01 -2.03 0.14 0.00 0.12 0.00 0.00 56.93 55.18 101m s PHE 43 Cb 0.09 -3.78 0.99 0.00 -0.57 0.00 0.00 43.02 39.75 101m s PHE 43 CO 0.58 -0.98 1.89 -0.44 -0.10 0.00 0.00 175.22 176.16 101m h ASP 44 N 7.75 0.47 0.74 1.36 3.32 -1.83 0.19 116.42 128.43 101m h ASP 44 Ca 0.09 0.03 0.00 0.00 0.02 0.00 0.00 57.03 57.17 101m h ASP 44 Cb 1.04 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.53 101m h ASP 44 CO 0.76 0.23 0.00 0.54 -1.72 0.00 0.00 179.24 179.05 101m n ARG 45 N -4.51 0.01 0.00 3.56 1.74 -1.26 -3.95 116.66 112.25 101m n ARG 45 Ca 0.16 0.15 0.00 0.00 -0.77 0.00 0.00 57.85 57.39 101m n ARG 45 Cb 0.55 -1.52 0.00 0.00 -1.02 0.00 0.00 32.46 30.47 101m n ARG 45 CO 0.00 0.00 0.00 1.55 -1.52 0.00 0.00 177.63 177.66 101m n VAL 46 N -1.54 0.00 0.28 1.55 3.14 -0.09 -4.88 118.33 116.80 101m n VAL 46 Ca 0.05 0.00 0.15 0.00 -2.96 0.00 0.00 64.34 61.58 101m n VAL 46 Cb 0.25 1.77 0.72 0.00 -1.06 0.00 0.00 33.84 35.52 101m n VAL 46 CO 0.00 0.00 0.00 0.07 -6.46 0.00 0.00 176.83 170.44 101m h LYS 47 N 0.00 0.00 0.00 1.45 2.10 -0.84 -2.59 116.57 116.69 101m h LYS 47 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 101m h LYS 47 Cb 0.59 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.92 101m h LYS 47 CO 0.00 0.00 -0.20 -2.39 -2.00 0.00 0.00 179.45 174.86 101m n HIS 48 N -2.54 0.14 -1.99 0.07 1.44 -1.26 -4.86 115.22 106.22 101m n HIS 48 Ca -0.01 0.04 -0.42 0.00 -2.01 0.00 0.00 57.72 55.32 101m n HIS 48 Cb 0.13 -0.48 -0.03 0.00 0.12 0.00 0.00 29.99 29.72 101m n HIS 48 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 101m s LEU 49 N -3.26 4.36 -0.18 2.39 1.43 -0.98 -4.93 118.68 117.52 101m s LEU 49 Ca 0.12 2.42 0.13 0.00 -1.03 0.00 0.00 54.13 55.77 101m s LEU 49 Cb 0.17 -3.56 -0.23 0.00 0.03 0.00 0.00 46.19 42.60 101m s LEU 49 CO 0.60 -0.85 0.15 0.29 0.23 0.00 0.00 176.35 176.77 101m n LYS 50 N 5.47 0.68 -4.41 1.70 5.02 -1.26 -5.00 118.16 120.36 101m n LYS 50 Ca 0.15 0.09 -0.20 0.00 -2.02 0.00 0.00 58.31 56.32 101m n LYS 50 Cb 0.41 -1.58 -0.10 0.00 -0.02 0.00 0.00 35.03 33.74 101m n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 101m s THR 51 N -2.52 1.53 0.39 -0.18 -4.23 -1.26 -5.03 115.64 104.33 101m s THR 51 Ca -0.13 -2.11 0.07 0.00 -1.18 0.00 0.00 61.69 58.34 101m s THR 51 Cb 0.07 -2.43 0.22 0.00 1.34 0.00 0.00 72.50 71.71 101m s THR 51 CO 0.79 -0.31 1.99 -0.08 -0.54 0.00 0.00 174.62 176.48 101m h GLU 52 N 2.32 0.50 -0.70 3.99 4.81 -1.98 -0.66 114.58 122.85 101m h GLU 52 Ca -0.40 -0.06 -0.07 0.00 -0.13 0.00 0.00 59.36 58.71 101m h GLU 52 Cb 1.23 -0.10 -0.03 0.00 0.63 0.00 0.00 28.75 30.48 101m h GLU 52 CO 0.67 0.41 0.16 0.00 -0.73 0.00 0.00 179.01 179.52 101m h ALA 53 N 1.67 0.96 -0.46 2.92 0.00 -1.98 0.16 119.26 122.52 101m h ALA 53 Ca 0.13 -0.25 -0.11 0.00 0.00 0.00 0.00 54.91 54.67 101m h ALA 53 Cb 0.09 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 101m h ALA 53 CO -0.01 0.66 -0.16 0.93 0.00 0.00 0.00 179.25 180.67 101m h GLU 54 N 1.06 0.89 -0.45 0.00 5.08 -1.70 -2.52 114.58 116.94 101m h GLU 54 Ca 0.22 -0.34 -0.03 0.00 -1.00 0.00 0.00 59.36 58.20 101m h GLU 54 Cb 0.38 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.56 101m h GLU 54 CO 0.00 0.99 0.15 0.52 -1.00 0.00 0.00 179.01 179.67 101m h MET 55 N 0.79 0.69 0.00 2.33 2.86 -0.61 -1.75 114.93 119.24 101m h MET 55 Ca 0.12 -0.14 -0.03 0.00 -2.06 0.00 0.00 59.70 57.59 101m h MET 55 Cb 0.70 -0.10 -0.00 0.00 0.06 0.00 0.00 31.60 32.25 101m h MET 55 CO 0.05 0.66 -0.12 0.87 1.06 0.00 0.00 176.91 179.43 101m h LYS 56 N 0.58 0.00 0.00 1.72 1.57 -0.57 -2.41 116.57 117.47 101m h LYS 56 Ca 0.15 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.93 101m h LYS 56 Cb 0.25 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.56 101m h LYS 56 CO -0.01 0.12 -1.00 0.00 -0.57 0.00 0.00 179.45 178.00 101m n ALA 57 N -2.25 3.60 -2.08 3.86 0.00 -0.96 -4.93 120.51 117.75 101m n ALA 57 Ca -0.01 -0.43 -0.42 0.00 0.00 0.00 0.00 53.44 52.57 101m n ALA 57 Cb 0.26 -0.95 -0.03 0.00 0.00 0.00 0.00 19.45 18.74 101m n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 101m s SER 58 N -3.70 6.73 0.16 0.00 0.15 -0.69 -4.90 113.70 111.45 101m s SER 58 Ca 0.05 2.22 0.02 0.00 0.70 0.00 0.00 55.95 58.94 101m s SER 58 Cb 0.15 -2.55 0.00 0.00 -1.71 0.00 0.00 66.02 61.91 101m s SER 58 CO 0.80 -0.84 1.38 -0.08 1.20 0.00 0.00 173.24 175.71 101m h GLU 59 N 8.59 0.23 -0.43 5.44 4.57 -1.91 -2.97 114.58 128.09 101m h GLU 59 Ca -0.39 -0.24 -0.13 0.00 -1.18 0.00 0.00 59.36 57.43 101m h GLU 59 Cb 1.18 0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 29.82 101m h GLU 59 CO 0.93 0.96 -0.23 -0.44 -1.18 0.00 0.00 179.01 179.05 101m h ASP 60 N 0.13 0.90 -0.67 1.04 3.32 -1.94 -2.12 116.42 117.08 101m h ASP 60 Ca -0.05 -0.34 -0.07 0.00 0.02 0.00 0.00 57.03 56.59 101m h ASP 60 Cb 1.48 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 40.76 101m h ASP 60 CO 0.13 1.10 0.14 0.25 -1.72 0.00 0.00 179.24 179.14 101m h LEU 61 N 0.76 1.04 -0.63 1.55 6.46 -1.88 -1.32 115.31 121.30 101m h LEU 61 Ca 0.10 -0.23 -0.06 0.00 -0.12 0.00 0.00 57.88 57.57 101m h LEU 61 Cb 0.78 -0.27 -0.03 0.00 -0.73 0.00 0.00 40.66 40.41 101m h LEU 61 CO 0.06 1.01 0.15 0.50 -0.62 0.00 0.00 178.44 179.55 101m h LYS 62 N 1.04 1.00 -0.56 1.25 3.64 -1.36 -0.86 116.57 120.71 101m h LYS 62 Ca 0.21 -0.24 -0.04 0.00 -1.27 0.00 0.00 60.65 59.31 101m h LYS 62 Cb 0.39 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.06 101m h LYS 62 CO 0.01 0.91 0.19 0.87 -2.27 0.00 0.00 179.45 179.16 101m h LYS 63 N 0.92 0.86 -0.92 1.90 1.57 -1.14 -1.99 116.57 117.77 101m h LYS 63 Ca 0.20 -0.17 0.02 0.00 -1.87 0.00 0.00 60.65 58.82 101m h LYS 63 Cb 0.35 -0.13 -0.05 0.00 0.08 0.00 0.00 32.23 32.49 101m h LYS 63 CO 0.00 0.77 0.61 0.45 -0.57 0.00 0.00 179.45 180.71 101m h HIS 64 N 0.78 1.14 -0.48 -1.35 3.86 -0.82 -1.50 115.15 116.78 101m h HIS 64 Ca 0.18 0.03 -0.03 0.00 -1.16 0.00 0.00 60.37 59.40 101m h HIS 64 Cb 0.25 -0.39 -0.02 0.00 1.06 0.00 0.00 27.41 28.32 101m h HIS 64 CO 0.01 0.71 0.20 0.78 0.86 0.00 0.00 177.93 180.49 101m h GLY 65 N 1.22 0.77 1.00 2.45 0.00 -0.85 -1.88 103.07 105.78 101m h GLY 65 Ca 0.34 -0.41 -0.02 0.00 0.00 0.00 0.00 47.33 47.25 101m h GLY 65 CO -0.08 0.39 0.35 -2.08 0.00 0.00 0.00 176.54 175.11 101m h VAL 66 N 0.64 1.21 -0.23 4.60 2.07 -0.90 -2.29 116.25 121.34 101m h VAL 66 Ca 0.16 -0.55 -0.00 0.00 0.82 0.00 0.00 66.70 67.13 101m h VAL 66 Cb 0.18 0.37 -0.01 0.00 -1.52 0.00 0.00 31.29 30.31 101m h VAL 66 CO -0.01 0.24 0.14 0.74 0.02 0.00 0.00 177.57 178.69 101m h THR 67 N 0.90 1.09 -0.25 2.57 2.02 -1.11 -0.38 112.91 117.75 101m h THR 67 Ca 0.23 -0.23 -0.01 0.00 0.77 0.00 0.00 66.41 67.17 101m h THR 67 Cb 0.06 0.83 -0.01 0.00 -1.74 0.00 0.00 68.15 67.29 101m h THR 67 CO -0.03 0.09 0.11 0.58 0.37 0.00 0.00 175.52 176.63 101m h VAL 68 N 0.28 1.16 -0.26 3.16 2.07 -1.26 -2.08 116.25 119.32 101m h VAL 68 Ca 0.08 -0.49 -0.11 0.00 0.82 0.00 0.00 66.70 67.01 101m h VAL 68 Cb 0.03 1.02 -0.01 0.00 -1.52 0.00 0.00 31.29 30.80 101m h VAL 68 CO -0.02 0.16 -0.29 -0.07 0.02 0.00 0.00 177.57 177.38 101m h LEU 69 N 0.26 0.54 -0.27 2.57 3.38 -1.32 -0.81 115.31 119.66 101m h LEU 69 Ca 0.08 -0.20 -0.05 0.00 0.09 0.00 0.00 57.88 57.80 101m h LEU 69 Cb 0.16 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 101m h LEU 69 CO -0.01 0.81 -0.04 0.74 0.09 0.00 0.00 178.44 180.04 101m h THR 70 N 0.46 1.27 -0.49 0.22 2.02 -1.00 0.73 112.91 116.12 101m h THR 70 Ca 0.06 -1.01 -0.07 0.00 0.77 0.00 0.00 66.41 66.16 101m h THR 70 Cb 0.74 1.39 -0.02 0.00 -1.74 0.00 0.00 68.15 68.53 101m h THR 70 CO 0.06 0.32 0.04 0.00 0.37 0.00 0.00 175.52 176.31 101m h ALA 71 N 0.79 0.65 -0.46 6.16 0.00 -1.30 -1.71 119.26 123.40 101m h ALA 71 Ca 0.07 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 54.68 101m h ALA 71 Cb 0.49 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 101m h ALA 71 CO 0.02 0.42 0.12 1.25 0.00 0.00 0.00 179.25 181.06 101m h LEU 72 N 0.70 0.69 -0.95 0.00 5.85 -1.10 -2.39 115.31 118.12 101m h LEU 72 Ca 0.14 -0.23 0.01 0.00 0.84 0.00 0.00 57.88 58.65 101m h LEU 72 Cb 0.45 -0.18 -0.05 0.00 0.37 0.00 0.00 40.66 41.25 101m h LEU 72 CO 0.02 0.74 0.63 1.23 -0.34 0.00 0.00 178.44 180.72 101m h GLY 73 N 0.61 1.33 1.37 3.75 0.00 -0.70 -0.60 103.07 108.84 101m h GLY 73 Ca 0.15 -0.49 -0.03 0.00 0.00 0.00 0.00 47.33 46.95 101m h GLY 73 CO 0.00 0.48 0.23 0.00 0.00 0.00 0.00 176.54 177.25 101m h ALA 74 N 1.35 1.35 -0.11 3.60 0.00 -1.02 -1.43 119.26 123.00 101m h ALA 74 Ca 0.35 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 55.07 101m h ALA 74 Cb -0.14 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.42 101m h ALA 74 CO -0.08 0.49 -0.10 0.82 0.00 0.00 0.00 179.25 180.38 101m h ILE 75 N 0.80 1.35 -0.78 0.00 2.04 -0.86 -3.19 117.51 116.87 101m h ILE 75 Ca 0.19 -1.24 -0.01 0.00 1.00 0.00 0.00 64.86 64.80 101m h ILE 75 Cb 0.15 1.93 -0.04 0.00 -0.74 0.00 0.00 36.82 38.11 101m h ILE 75 CO -0.02 0.36 0.44 -0.07 0.00 0.00 0.00 178.15 178.86 101m h LEU 76 N -0.13 0.96 -1.06 1.44 3.38 -0.84 -2.05 115.31 117.02 101m h LEU 76 Ca 0.02 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 57.92 101m h LEU 76 Cb 0.62 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 41.12 101m h LEU 76 CO 0.03 0.76 0.00 0.29 0.09 0.00 0.00 178.44 179.61 101m n LYS 77 N -4.36 0.17 0.06 1.13 5.02 -0.57 -1.37 118.16 118.25 101m n LYS 77 Ca 0.08 0.53 0.13 0.00 -2.02 0.00 0.00 58.31 57.03 101m n LYS 77 Cb 0.09 -1.92 0.45 0.00 -0.02 0.00 0.00 35.03 33.63 101m n LYS 77 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 101m n LYS 78 N -2.25 0.17 -3.83 1.97 4.76 -0.77 -4.96 118.16 113.25 101m n LYS 78 Ca 0.00 0.13 -0.25 0.00 -2.87 0.00 0.00 58.31 55.32 101m n LYS 78 Cb 0.14 -1.69 0.02 0.00 -1.84 0.00 0.00 35.03 31.66 101m n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 101m n LYS 79 N -1.99 -4.81 0.00 1.97 5.02 -0.47 -2.11 118.16 115.77 101m n LYS 79 Ca 0.06 0.57 0.00 0.00 -2.02 0.00 0.00 58.31 56.92 101m n LYS 79 Cb 0.40 -5.18 0.00 0.00 -0.02 0.00 0.00 35.03 30.23 101m n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 101m n GLY 80 N -1.67 2.39 2.79 0.72 0.00 -1.26 -4.96 105.19 103.20 101m n GLY 80 Ca -0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.42 101m n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 101m n HIS 81 N -2.00 2.55 -0.42 1.61 8.25 -0.90 -4.68 115.22 119.63 101m n HIS 81 Ca 0.00 -2.63 0.04 0.00 -0.26 0.00 0.00 57.72 54.87 101m n HIS 81 Cb 0.00 -1.42 0.08 0.00 1.12 0.00 0.00 29.99 29.77 101m n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 101m n HIS 82 N 1.33 0.11 -0.27 4.41 1.44 -1.26 -4.77 115.22 116.22 101m n HIS 82 Ca 0.40 -0.68 0.08 0.00 -2.01 0.00 0.00 57.72 55.51 101m n HIS 82 Cb 0.30 -0.10 0.23 0.00 0.12 0.00 0.00 29.99 30.54 101m n HIS 82 CO 0.00 0.00 0.00 1.05 -2.81 0.00 0.00 176.34 174.58 101m h GLU 83 N 0.34 0.32 -0.71 -1.40 9.09 -2.00 -0.94 114.58 119.28 101m h GLU 83 Ca 0.00 -0.02 -0.06 0.00 0.05 0.00 0.00 59.36 59.33 101m h GLU 83 Cb 0.75 -0.07 -0.03 0.00 -1.65 0.00 0.00 28.75 27.74 101m h GLU 83 CO 0.02 0.21 0.20 0.00 0.05 0.00 0.00 179.01 179.48 101m h ALA 84 N 1.65 1.00 0.00 1.06 0.00 -2.01 -2.73 119.26 118.23 101m h ALA 84 Ca 0.47 -0.24 -0.11 0.00 0.00 0.00 0.00 54.91 55.03 101m h ALA 84 Cb 0.83 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 101m h ALA 84 CO -0.51 0.66 -0.52 0.93 0.00 0.00 0.00 179.25 179.80 101m h GLU 85 N 1.07 0.00 0.00 0.00 3.07 -1.67 -3.28 114.58 113.76 101m h GLU 85 Ca 0.23 0.00 -0.17 0.00 -0.50 0.00 0.00 59.36 58.91 101m h GLU 85 Cb 0.34 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.22 101m h GLU 85 CO -0.00 0.52 -0.83 -0.07 -1.40 0.00 0.00 179.01 177.24 101m h LEU 86 N 0.00 0.03 0.48 1.33 4.07 -0.91 -3.35 115.31 116.95 101m h LEU 86 Ca -0.01 -0.02 -0.01 0.00 0.08 0.00 0.00 57.88 57.92 101m h LEU 86 Cb 1.01 -0.01 -0.02 0.00 1.08 0.00 0.00 40.66 42.72 101m h LEU 86 CO 0.07 0.84 -0.41 0.11 -1.08 0.00 0.00 178.44 177.96 101m h LYS 87 N 0.01 -0.86 -0.08 1.13 1.57 -1.57 0.75 116.57 117.53 101m h LYS 87 Ca -0.01 0.06 -0.05 0.00 -1.87 0.00 0.00 60.65 58.78 101m h LYS 87 Cb 1.46 0.20 -0.01 0.00 0.08 0.00 0.00 32.23 33.95 101m h LYS 87 CO 0.11 -0.57 -0.17 -1.00 -0.57 0.00 0.00 179.45 177.25 101m h PRO 88 N -0.89 0.12 -0.21 3.15 0.13 -1.77 -2.10 132.00 130.43 101m h PRO 88 Ca -0.05 -0.03 -0.05 0.00 -0.87 0.00 0.00 66.00 65.01 101m h PRO 88 Cb 0.77 -0.02 -0.01 0.00 0.13 0.00 0.00 31.00 31.88 101m h PRO 88 CO -0.03 0.29 -0.04 1.25 -0.23 0.00 0.00 178.00 179.24 101m h LEU 89 N 0.12 0.40 -0.82 1.56 5.85 -1.64 -2.24 115.31 118.54 101m h LEU 89 Ca 0.02 -0.36 -0.08 0.00 0.84 0.00 0.00 57.88 58.30 101m h LEU 89 Cb 0.37 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.27 101m h LEU 89 CO 0.02 0.67 -0.04 0.00 -0.34 0.00 0.00 178.44 178.76 101m h ALA 90 N 0.75 1.01 -0.17 1.25 0.00 -0.60 -2.28 119.26 119.22 101m h ALA 90 Ca 0.05 -0.29 -0.02 0.00 0.00 0.00 0.00 54.91 54.65 101m h ALA 90 Cb 0.49 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 101m h ALA 90 CO 0.02 0.60 0.01 0.37 0.00 0.00 0.00 179.25 180.25 101m h GLN 91 N 0.78 0.30 -0.38 0.00 4.15 -1.33 -0.60 115.11 118.03 101m h GLN 91 Ca 0.14 -0.09 -0.11 0.00 0.77 0.00 0.00 58.65 59.36 101m h GLN 91 Cb 0.52 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.17 101m h GLN 91 CO 0.03 0.49 -0.22 0.66 -1.93 0.00 0.00 178.83 177.86 101m h SER 92 N 0.06 0.75 1.03 -0.69 4.64 -1.35 -0.49 113.55 117.50 101m h SER 92 Ca 0.05 -0.27 -0.12 0.00 -0.47 0.00 0.00 61.79 60.98 101m h SER 92 Cb 0.35 -0.21 -0.02 0.00 -0.31 0.00 0.00 62.40 62.22 101m h SER 92 CO 0.01 0.95 -0.57 0.45 -0.87 0.00 0.00 176.83 176.80 101m h HIS 93 N 0.65 0.00 0.00 4.77 3.86 -1.37 0.51 115.15 123.58 101m h HIS 93 Ca 0.09 0.00 -0.07 0.00 -1.16 0.00 0.00 60.37 59.23 101m h HIS 93 Cb 0.72 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.18 101m h HIS 93 CO 0.04 0.57 -0.40 0.00 0.86 0.00 0.00 177.93 179.00 101m h ALA 94 N 1.43 0.08 0.06 2.45 0.00 -1.05 0.25 119.26 122.49 101m h ALA 94 Ca -0.01 -0.69 -0.26 0.00 0.00 0.00 0.00 54.91 53.95 101m h ALA 94 Cb 1.24 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 19.25 101m h ALA 94 CO 0.07 0.23 -1.41 1.15 0.00 0.00 0.00 179.25 179.29 101m h THR 95 N -1.00 0.93 0.00 0.00 2.02 -1.20 -3.28 112.91 110.38 101m h THR 95 Ca -0.11 -2.29 0.00 0.00 0.77 0.00 0.00 66.41 64.78 101m h THR 95 Cb 1.02 2.49 0.00 0.00 -1.74 0.00 0.00 68.15 69.92 101m h THR 95 CO -0.06 0.58 -0.13 0.50 0.37 0.00 0.00 175.52 176.78 101m h LYS 96 N -0.54 0.00 0.00 6.66 3.64 -1.37 -3.41 116.57 121.54 101m h LYS 96 Ca -0.34 0.00 -0.14 0.00 -1.27 0.00 0.00 60.65 58.90 101m h LYS 96 Cb 1.59 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 33.39 101m h LYS 96 CO -0.05 0.00 -0.77 0.45 -2.27 0.00 0.00 179.45 176.80 101m h HIS 97 N -0.92 0.00 -5.65 1.91 -0.00 -1.10 -3.49 115.15 105.89 101m h HIS 97 Ca 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 60.37 60.27 101m h HIS 97 Cb 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.54 101m h HIS 97 CO -0.06 0.65 -0.23 1.63 -0.00 0.00 0.00 177.93 179.92 101m n LYS 98 N -3.21 -1.38 -3.69 2.45 5.02 0.31 -4.99 118.16 112.67 101m n LYS 98 Ca -0.00 1.36 -0.38 0.00 -2.02 0.00 0.00 58.31 57.26 101m n LYS 98 Cb 0.81 -5.06 -0.12 0.00 -0.02 0.00 0.00 35.03 30.64 101m n LYS 98 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 101m s ILE 99 N -2.99 4.32 0.53 -0.18 -1.09 0.63 -5.00 121.20 117.42 101m s ILE 99 Ca 0.01 -0.59 -0.20 0.00 -2.23 0.00 0.00 60.65 57.64 101m s ILE 99 Cb -0.00 -3.24 -0.06 0.00 -1.58 0.00 0.00 42.46 37.58 101m s ILE 99 CO 0.78 0.04 1.13 -2.16 -1.23 0.00 0.00 174.94 173.49 101m s PRO 100 N 1.56 3.43 0.33 2.79 0.04 -1.26 -4.80 135.00 137.09 101m s PRO 100 Ca 0.03 1.61 0.11 0.00 0.04 0.00 0.00 61.00 62.80 101m s PRO 100 Cb -0.17 -2.05 0.94 0.00 0.04 0.00 0.00 34.50 33.25 101m s PRO 100 CO 0.05 -0.78 1.73 0.82 0.04 0.00 0.00 177.00 178.85 101m h ILE 101 N 1.29 0.52 -1.01 0.56 1.08 -1.95 -0.04 117.51 117.97 101m h ILE 101 Ca -0.50 -0.18 0.23 0.00 -0.39 0.00 0.00 64.86 64.02 101m h ILE 101 Cb 1.26 -0.06 -0.10 0.00 -3.07 0.00 0.00 36.82 34.84 101m h ILE 101 CO 0.57 0.10 0.62 0.50 -0.69 0.00 0.00 178.15 179.25 101m h LYS 102 N 0.53 0.56 0.00 2.37 1.63 -1.91 0.17 116.57 119.93 101m h LYS 102 Ca 0.65 -0.03 -0.11 0.00 -0.85 0.00 0.00 60.65 60.31 101m h LYS 102 Cb 1.31 -0.13 -0.02 0.00 -0.60 0.00 0.00 32.23 32.80 101m h LYS 102 CO -0.45 0.37 -0.50 1.88 -3.45 0.00 0.00 179.45 177.29 101m h TYR 103 N 0.58 0.00 -0.04 1.91 -1.99 -1.36 -1.78 116.97 114.29 101m h TYR 103 Ca 0.59 0.00 -0.14 0.00 2.00 0.00 0.00 58.73 61.18 101m h TYR 103 Cb 1.19 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.90 101m h TYR 103 CO -0.00 0.50 -0.61 -0.07 -0.00 0.00 0.00 178.16 177.98 101m h LEU 104 N 0.00 0.17 -0.41 3.88 3.38 -0.71 -1.63 115.31 120.00 101m h LEU 104 Ca -0.01 -0.10 -0.11 0.00 0.09 0.00 0.00 57.88 57.76 101m h LEU 104 Cb 0.95 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.64 101m h LEU 104 CO 0.07 0.74 -0.17 -0.33 0.09 0.00 0.00 178.44 178.84 101m h GLU 105 N 0.11 0.83 -0.60 1.13 5.08 -1.00 -1.89 114.58 118.24 101m h GLU 105 Ca -0.01 -0.35 0.00 0.00 -1.00 0.00 0.00 59.36 58.00 101m h GLU 105 Cb 1.10 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 30.29 101m h GLU 105 CO 0.09 0.98 0.38 0.74 -1.00 0.00 0.00 179.01 180.20 101m h PHE 106 N 0.65 0.77 0.00 4.33 0.04 -1.05 -1.58 116.94 120.10 101m h PHE 106 Ca 0.09 0.01 -0.11 0.00 2.80 0.00 0.00 57.97 60.76 101m h PHE 106 Cb 0.72 -0.26 -0.02 0.00 2.20 0.00 0.00 35.95 38.59 101m h PHE 106 CO 0.05 0.51 -0.52 0.97 -0.60 0.00 0.00 178.31 178.73 101m h ILE 107 N 0.81 1.32 -0.45 -0.55 2.10 -1.27 -2.25 117.51 117.23 101m h ILE 107 Ca 0.22 -1.80 -0.01 0.00 1.08 0.00 0.00 64.86 64.35 101m h ILE 107 Cb -0.05 1.98 -0.02 0.00 -1.09 0.00 0.00 36.82 37.64 101m h ILE 107 CO -0.04 0.51 0.23 0.28 -1.08 0.00 0.00 178.15 178.04 101m h SER 108 N 0.00 0.57 -0.80 2.19 0.02 -0.79 -0.40 113.55 114.35 101m h SER 108 Ca -0.01 -0.11 -0.01 0.00 -0.84 0.00 0.00 61.79 60.83 101m h SER 108 Cb 0.94 -0.15 -0.04 0.00 0.14 0.00 0.00 62.40 63.30 101m h SER 108 CO 0.07 0.51 0.47 -0.08 -1.14 0.00 0.00 176.83 176.66 101m h GLU 109 N 0.58 1.09 -0.57 3.45 4.81 -1.13 -1.67 114.58 121.15 101m h GLU 109 Ca 0.16 -0.11 -0.08 0.00 -0.13 0.00 0.00 59.36 59.20 101m h GLU 109 Cb 0.08 -0.22 -0.02 0.00 0.63 0.00 0.00 28.75 29.21 101m h GLU 109 CO -0.02 0.78 0.06 0.00 -0.73 0.00 0.00 179.01 179.10 101m h ALA 110 N 1.25 1.02 -0.09 2.92 0.00 -0.87 -1.25 119.26 122.25 101m h ALA 110 Ca 0.28 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 101m h ALA 110 Cb -0.01 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.55 101m h ALA 110 CO -0.05 0.62 0.02 0.82 0.00 0.00 0.00 179.25 180.65 101m h ILE 111 N 0.89 1.21 -0.93 0.00 2.04 -0.68 -1.59 117.51 118.46 101m h ILE 111 Ca 0.17 -0.64 -0.01 0.00 1.00 0.00 0.00 64.86 65.38 101m h ILE 111 Cb 0.44 1.47 -0.04 0.00 -0.74 0.00 0.00 36.82 37.95 101m h ILE 111 CO 0.02 0.18 0.54 0.40 0.00 0.00 0.00 178.15 179.28 101m h ILE 112 N -0.08 1.26 -0.40 -0.67 2.04 -1.22 -1.32 117.51 117.12 101m h ILE 112 Ca 0.03 -0.60 -0.02 0.00 1.00 0.00 0.00 64.86 65.27 101m h ILE 112 Cb 0.27 -0.02 -0.02 0.00 -0.74 0.00 0.00 36.82 36.31 101m h ILE 112 CO 0.00 0.28 0.18 -0.74 0.00 0.00 0.00 178.15 177.87 101m h HIS 113 N 1.29 0.59 -0.41 1.37 2.76 -1.08 -1.42 115.15 118.26 101m h HIS 113 Ca 0.33 -0.04 -0.11 0.00 -2.20 0.00 0.00 60.37 58.35 101m h HIS 113 Cb -0.02 -0.18 -0.01 0.00 1.55 0.00 0.00 27.41 28.75 101m h HIS 113 CO 0.01 0.51 -0.19 0.28 -1.30 0.00 0.00 177.93 177.23 101m h VAL 114 N 0.50 1.28 -0.63 5.26 2.07 -0.92 -2.09 116.25 121.73 101m h VAL 114 Ca 0.14 -1.33 -0.06 0.00 0.82 0.00 0.00 66.70 66.26 101m h VAL 114 Cb 0.15 1.27 -0.03 0.00 -1.52 0.00 0.00 31.29 31.16 101m h VAL 114 CO -0.01 0.45 0.13 -0.07 0.02 0.00 0.00 177.57 178.09 101m h LEU 115 N 0.66 0.94 -0.67 2.57 3.38 -1.18 -0.71 115.31 120.31 101m h LEU 115 Ca 0.09 -0.20 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 101m h LEU 115 Cb 0.75 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.22 101m h LEU 115 CO 0.06 0.92 0.38 -0.74 0.09 0.00 0.00 178.44 179.15 101m h HIS 116 N 0.95 0.91 0.01 1.13 2.76 -1.16 0.11 115.15 119.86 101m h HIS 116 Ca 0.20 -0.02 -0.00 0.00 -2.20 0.00 0.00 60.37 58.35 101m h HIS 116 Cb 0.36 -0.29 0.00 0.00 1.55 0.00 0.00 27.41 29.03 101m h HIS 116 CO 0.02 0.64 -0.01 0.77 -1.30 0.00 0.00 177.93 178.06 101m h SER 117 N 0.91 -0.01 1.62 3.26 0.02 -0.86 -3.20 113.55 115.29 101m h SER 117 Ca 0.24 -0.46 -0.07 0.00 -0.84 0.00 0.00 61.79 60.66 101m h SER 117 Cb 0.02 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.56 101m h SER 117 CO -0.04 0.45 -0.38 0.03 -1.14 0.00 0.00 176.83 175.75 101m h ARG 118 N -0.48 0.00 -1.59 3.45 3.08 -1.14 -3.38 114.38 114.31 101m h ARG 118 Ca -0.00 0.00 -0.49 0.00 0.07 0.00 0.00 59.98 59.55 101m h ARG 118 Cb 0.47 0.00 -0.41 0.00 0.08 0.00 0.00 29.97 30.11 101m h ARG 118 CO 0.00 0.30 -0.96 0.72 -1.07 0.00 0.00 179.97 178.97 101m n HIS 119 N -3.15 2.15 -0.35 3.04 8.25 0.38 -4.92 115.22 120.63 101m n HIS 119 Ca 0.02 -3.32 0.10 0.00 -0.26 0.00 0.00 57.72 54.26 101m n HIS 119 Cb 0.66 -0.32 0.29 0.00 1.12 0.00 0.00 29.99 31.74 101m n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 101m h PRO 120 N 2.87 0.86 0.00 -0.41 0.13 -1.71 -0.67 132.00 133.07 101m h PRO 120 Ca 0.10 -0.05 -0.08 0.00 -0.87 0.00 0.00 66.00 65.10 101m h PRO 120 Cb 0.94 -0.19 -0.01 0.00 0.13 0.00 0.00 31.00 31.86 101m h PRO 120 CO 0.66 0.57 -0.37 0.78 -0.23 0.00 0.00 178.00 179.40 101m h GLY 121 N 0.88 0.00 -1.93 1.56 0.00 -1.91 -2.85 103.07 98.82 101m h GLY 121 Ca 0.52 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.85 101m h GLY 121 CO -0.29 0.00 0.00 0.70 0.00 0.00 0.00 176.54 176.95 101m n ASN 122 N -3.98 3.88 -2.95 0.19 5.03 -0.53 -4.65 115.26 112.25 101m n ASN 122 Ca -0.02 -2.55 -0.15 0.00 0.87 0.00 0.00 54.58 52.73 101m n ASN 122 Cb 0.42 -0.46 -0.01 0.00 -1.02 0.00 0.00 39.78 38.71 101m n ASN 122 CO 0.00 0.00 0.00 0.33 -1.83 0.00 0.00 177.26 175.76 101m n PHE 123 N 0.26 0.79 -0.91 3.10 7.35 -0.37 -4.68 117.46 123.00 101m n PHE 123 Ca 0.20 -3.40 -0.05 0.00 -0.76 0.00 0.00 57.45 53.44 101m n PHE 123 Cb 0.76 -0.40 0.04 0.00 0.35 0.00 0.00 39.48 40.23 101m n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 101m n GLY 124 N 0.11 -1.74 0.27 7.13 0.00 -1.25 -4.64 105.19 105.06 101m n GLY 124 Ca 0.19 -1.58 -0.03 0.00 0.00 0.00 0.00 46.02 44.59 101m n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 101m h ALA 125 N -2.03 0.91 -0.10 4.61 0.00 -1.98 -0.58 119.26 120.09 101m h ALA 125 Ca -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 101m h ALA 125 Cb 0.19 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 101m h ALA 125 CO 0.05 0.21 0.04 -0.44 0.00 0.00 0.00 179.25 179.10 101m h ASP 126 N 0.85 0.14 -0.74 0.00 3.32 -1.99 -0.48 116.42 117.53 101m h ASP 126 Ca 0.28 -0.17 -0.03 0.00 0.02 0.00 0.00 57.03 57.13 101m h ASP 126 Cb 0.02 -0.04 -0.03 0.00 0.22 0.00 0.00 39.33 39.50 101m h ASP 126 CO -0.11 0.27 0.33 0.00 -1.72 0.00 0.00 179.24 178.02 101m h ALA 127 N 0.88 1.17 -0.53 3.45 0.00 -1.84 -1.64 119.26 120.75 101m h ALA 127 Ca 0.03 -0.16 -0.11 0.00 0.00 0.00 0.00 54.91 54.67 101m h ALA 127 Cb 0.17 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 101m h ALA 127 CO -0.00 0.61 -0.10 0.37 0.00 0.00 0.00 179.25 180.13 101m h GLN 128 N 1.08 0.99 -0.84 0.00 4.15 -0.96 -1.42 115.11 118.11 101m h GLN 128 Ca 0.26 -0.36 -0.03 0.00 0.77 0.00 0.00 58.65 59.29 101m h GLN 128 Cb 0.15 -0.07 -0.04 0.00 0.21 0.00 0.00 27.48 27.73 101m h GLN 128 CO -0.03 1.04 0.41 0.78 -1.93 0.00 0.00 178.83 179.10 101m h GLY 129 N 0.95 1.28 0.95 2.39 0.00 -0.73 -0.28 103.07 107.63 101m h GLY 129 Ca 0.14 -0.63 -0.06 0.00 0.00 0.00 0.00 47.33 46.78 101m h GLY 129 CO 0.05 0.60 0.04 0.00 0.00 0.00 0.00 176.54 177.23 101m h ALA 130 N 1.22 0.56 -0.36 3.60 0.00 -1.09 -1.66 119.26 121.53 101m h ALA 130 Ca 0.29 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 101m h ALA 130 Cb 0.11 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 101m h ALA 130 CO -0.04 0.30 0.15 1.98 0.00 0.00 0.00 179.25 181.64 101m h MET 131 N 0.55 0.54 -0.88 0.00 -1.53 -1.00 -0.48 114.93 112.13 101m h MET 131 Ca 0.12 -0.10 0.03 0.00 -3.44 0.00 0.00 59.70 56.31 101m h MET 131 Cb 0.42 -0.09 -0.05 0.00 -0.55 0.00 0.00 31.60 31.33 101m h MET 131 CO 0.01 0.52 0.57 -0.97 0.14 0.00 0.00 176.91 177.19 101m h ASN 132 N 0.44 0.96 -0.69 1.39 -1.24 -1.00 -0.37 115.58 115.06 101m h ASN 132 Ca 0.12 -0.01 -0.07 0.00 0.71 0.00 0.00 56.30 57.05 101m h ASN 132 Cb 0.18 -0.22 -0.03 0.00 0.73 0.00 0.00 38.32 38.98 101m h ASN 132 CO -0.01 0.67 0.15 0.50 -1.29 0.00 0.00 177.43 177.45 101m h LYS 133 N 1.12 1.13 -0.49 6.67 3.64 -0.90 0.27 116.57 128.01 101m h LYS 133 Ca 0.34 -0.28 -0.12 0.00 -1.27 0.00 0.00 60.65 59.33 101m h LYS 133 Cb -0.03 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 31.63 101m h LYS 133 CO -0.11 1.00 -0.14 0.00 -2.27 0.00 0.00 179.45 177.93 101m h ALA 134 N 1.09 0.68 -0.07 5.00 0.00 -0.50 -1.39 119.26 124.08 101m h ALA 134 Ca 0.22 -0.36 -0.15 0.00 0.00 0.00 0.00 54.91 54.61 101m h ALA 134 Cb 0.39 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 101m h ALA 134 CO 0.01 0.62 -0.64 -0.07 0.00 0.00 0.00 179.25 179.16 101m h LEU 135 N 0.83 0.30 -0.54 0.00 3.38 -0.90 -1.81 115.31 116.57 101m h LEU 135 Ca 0.12 -0.18 -0.12 0.00 0.09 0.00 0.00 57.88 57.80 101m h LEU 135 Cb 0.71 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.36 101m h LEU 135 CO 0.05 0.86 -0.12 -0.33 0.09 0.00 0.00 178.44 178.99 101m h GLU 136 N 0.19 1.03 -0.28 1.13 5.08 -0.80 -1.09 114.58 119.84 101m h GLU 136 Ca -0.01 -0.39 0.01 0.00 -1.00 0.00 0.00 59.36 57.97 101m h GLU 136 Cb 1.16 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.33 101m h GLU 136 CO 0.10 1.08 0.15 1.25 -1.00 0.00 0.00 179.01 180.59 101m h LEU 137 N 0.90 0.25 -0.21 1.33 5.85 -1.06 0.10 115.31 122.47 101m h LEU 137 Ca 0.14 0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.90 101m h LEU 137 Cb 0.69 -0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.64 101m h LEU 137 CO 0.05 0.18 -0.03 0.15 -0.34 0.00 0.00 178.44 178.45 101m h PHE 138 N 0.32 -0.07 -0.70 1.25 3.57 -1.16 -1.70 116.94 118.45 101m h PHE 138 Ca 0.11 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.59 101m h PHE 138 Cb 0.01 0.06 -0.03 0.00 2.79 0.00 0.00 35.95 38.78 101m h PHE 138 CO -0.08 -0.07 0.30 0.00 -2.23 0.00 0.00 178.31 176.23 101m h ARG 139 N 0.03 1.02 -0.16 1.11 3.08 -0.88 -1.18 114.38 117.39 101m h ARG 139 Ca 0.10 -0.16 -0.01 0.00 0.07 0.00 0.00 59.98 59.97 101m h ARG 139 Cb 0.14 -0.18 -0.01 0.00 0.08 0.00 0.00 29.97 30.00 101m h ARG 139 CO -0.19 0.81 0.04 -0.22 -1.07 0.00 0.00 179.97 179.35 101m h LYS 140 N 1.01 0.26 -0.52 0.04 3.64 -0.69 -1.40 116.57 118.90 101m h LYS 140 Ca 0.24 -0.06 -0.10 0.00 -1.27 0.00 0.00 60.65 59.46 101m h LYS 140 Cb 0.16 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 31.93 101m h LYS 140 CO -0.02 0.40 -0.06 -0.44 -2.27 0.00 0.00 179.45 177.05 101m h ASP 141 N 0.08 0.95 -0.49 4.20 3.32 -1.20 -2.10 116.42 121.18 101m h ASP 141 Ca 0.05 -0.33 -0.02 0.00 0.02 0.00 0.00 57.03 56.75 101m h ASP 141 Cb 0.25 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.52 101m h ASP 141 CO -0.00 1.06 0.24 0.40 -1.72 0.00 0.00 179.24 179.22 101m h ILE 142 N 0.82 1.19 -0.16 0.35 1.08 -1.20 -1.80 117.51 117.79 101m h ILE 142 Ca 0.14 -0.52 -0.08 0.00 -0.39 0.00 0.00 64.86 64.01 101m h ILE 142 Cb 0.61 0.63 -0.01 0.00 -3.07 0.00 0.00 36.82 34.98 101m h ILE 142 CO 0.04 0.21 -0.25 0.00 -0.69 0.00 0.00 178.15 177.46 101m h ALA 143 N 1.08 1.28 -0.61 1.87 0.00 -1.17 0.78 119.26 122.49 101m h ALA 143 Ca 0.17 -0.31 -0.08 0.00 0.00 0.00 0.00 54.91 54.69 101m h ALA 143 Cb 0.11 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 101m h ALA 143 CO -0.02 0.48 0.05 0.00 0.00 0.00 0.00 179.25 179.76 101m h ALA 144 N 1.48 0.81 -0.44 0.00 0.00 -1.06 -2.29 119.26 117.76 101m h ALA 144 Ca 0.04 -0.28 -0.10 0.00 0.00 0.00 0.00 54.91 54.57 101m h ALA 144 Cb 0.59 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 101m h ALA 144 CO 0.04 0.61 -0.13 0.87 0.00 0.00 0.00 179.25 180.64 101m h LYS 145 N 0.94 0.82 -0.44 0.00 6.56 -0.72 -2.42 116.57 121.31 101m h LYS 145 Ca 0.18 -0.29 0.05 0.00 -1.06 0.00 0.00 60.65 59.53 101m h LYS 145 Cb 0.49 -0.06 -0.05 0.00 -0.57 0.00 0.00 32.23 32.04 101m h LYS 145 CO 0.02 0.91 0.16 1.88 -2.06 0.00 0.00 179.45 180.36 101m h TYR 146 N 0.74 0.29 -0.35 -1.35 -1.99 -0.52 -0.93 116.97 112.85 101m h TYR 146 Ca 0.12 0.02 -0.00 0.00 2.00 0.00 0.00 58.73 60.87 101m h TYR 146 Cb 0.63 -0.07 -0.02 0.00 2.00 0.00 0.00 36.73 39.28 101m h TYR 146 CO 0.03 0.11 0.21 -0.22 -0.00 0.00 0.00 178.16 178.30 101m h LYS 147 N 0.34 0.48 -0.39 4.88 3.64 -1.22 0.63 116.57 124.93 101m h LYS 147 Ca 0.20 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.54 101m h LYS 147 Cb 0.18 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.88 101m h LYS 147 CO -0.20 0.37 0.25 0.93 -2.27 0.00 0.00 179.45 178.53 101m h GLU 148 N 0.46 0.51 -0.00 1.90 5.08 -1.01 -1.02 114.58 120.49 101m h GLU 148 Ca 0.13 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 101m h GLU 148 Cb 0.01 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.15 101m h GLU 148 CO -0.02 0.35 -0.08 1.28 -1.00 0.00 0.00 179.01 179.53 101m n LEU 149 N -4.47 0.33 0.00 1.33 4.77 -0.39 -4.93 117.00 113.64 101m n LEU 149 Ca 0.03 0.09 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 101m n LEU 149 Cb 0.07 -0.21 0.00 0.00 -2.33 0.00 0.00 43.42 40.94 101m n LEU 149 CO 0.35 0.06 0.00 0.61 -1.33 0.00 0.00 177.39 177.08 101m n GLY 150 N 1.28 0.81 0.35 -0.72 0.00 -0.39 -4.98 105.19 101.55 101m n GLY 150 Ca 0.14 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.13 101m n GLY 150 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 101m n TYR 151 N -2.38 0.00 -3.94 1.61 9.36 0.12 -4.98 117.16 116.96 101m n TYR 151 Ca 0.00 0.00 -0.32 0.00 3.32 0.00 0.00 57.90 60.90 101m n TYR 151 Cb 0.00 0.00 -0.03 0.00 -0.63 0.00 0.00 39.34 38.68 101m n TYR 151 CO 0.00 0.00 0.00 0.94 0.22 0.00 0.00 176.86 178.02 101m n GLN 152 N -2.35 -2.64 0.00 2.98 -0.06 -0.94 -4.81 117.38 109.56 101m n GLN 152 Ca 0.00 0.31 0.16 0.00 -2.00 0.00 0.00 57.00 55.47 101m n GLN 152 Cb 0.00 -4.99 0.93 0.00 -4.06 0.00 0.00 30.24 22.12 101m n GLN 152 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27