#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1y45 s LEU 2 N 0.00 4.51 0.51 7.52 1.43 -1.26 -5.06 118.68 126.32 1y45 s LEU 2 Ca 0.00 2.08 0.01 0.00 -1.03 0.00 0.00 54.13 55.18 1y45 s LEU 2 Cb 0.00 -3.61 0.02 0.00 0.03 0.00 0.00 46.19 42.63 1y45 s LEU 2 CO 0.00 -0.18 0.74 -0.94 0.23 0.00 0.00 176.35 176.20 1y45 s SER 3 N -0.24 5.52 0.24 2.29 1.04 -1.26 -4.93 113.70 116.36 1y45 s SER 3 Ca 0.48 0.14 -0.04 0.00 0.48 0.00 0.00 55.95 57.01 1y45 s SER 3 Cb -0.29 -1.18 0.43 0.00 0.10 0.00 0.00 66.02 65.08 1y45 s SER 3 CO 0.35 -0.96 1.78 -0.65 0.98 0.00 0.00 173.24 174.74 1y45 h PRO 4 N 0.20 0.62 -0.62 4.02 0.11 -2.00 -1.66 132.00 132.67 1y45 h PRO 4 Ca -0.44 -0.04 -0.09 0.00 0.11 0.00 0.00 66.00 65.54 1y45 h PRO 4 Cb 1.28 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 32.22 1y45 h PRO 4 CO 0.55 0.41 0.04 0.00 -0.21 0.00 0.00 178.00 178.79 1y45 h ALA 5 N 1.49 0.84 -0.51 -0.75 0.00 -1.99 -1.96 119.26 116.37 1y45 h ALA 5 Ca 0.41 -0.29 0.05 0.00 0.00 0.00 0.00 54.91 55.07 1y45 h ALA 5 Cb 0.49 -0.23 -0.05 0.00 0.00 0.00 0.00 17.79 18.00 1y45 h ALA 5 CO -0.31 0.65 0.26 -0.44 0.00 0.00 0.00 179.25 179.41 1y45 h ASP 6 N 0.98 0.36 -0.50 0.00 3.32 -1.71 -0.34 116.42 118.53 1y45 h ASP 6 Ca 0.18 0.03 0.00 0.00 0.02 0.00 0.00 57.03 57.26 1y45 h ASP 6 Cb 0.51 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 40.00 1y45 h ASP 6 CO 0.02 0.25 0.32 0.11 -1.72 0.00 0.00 179.24 178.22 1y45 h LYS 7 N 0.50 0.67 -0.31 3.56 1.57 -1.01 0.28 116.57 121.84 1y45 h LYS 7 Ca 0.23 -0.05 0.02 0.00 -1.87 0.00 0.00 60.65 58.98 1y45 h LYS 7 Cb 0.14 -0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 1y45 h LYS 7 CO -0.16 0.47 0.14 1.15 -0.57 0.00 0.00 179.45 180.48 1y45 h THR 8 N 0.67 0.97 -0.61 -0.16 2.02 -1.09 -1.22 112.91 113.49 1y45 h THR 8 Ca 0.18 -0.10 -0.00 0.00 0.77 0.00 0.00 66.41 67.26 1y45 h THR 8 Cb -0.04 0.64 -0.03 0.00 -1.74 0.00 0.00 68.15 66.98 1y45 h THR 8 CO -0.04 0.05 0.36 0.78 0.37 0.00 0.00 175.52 177.05 1y45 h ASN 9 N 0.30 0.73 -0.36 4.18 -0.26 -0.49 -1.84 115.58 117.84 1y45 h ASN 9 Ca 0.13 -0.06 -0.06 0.00 -0.56 0.00 0.00 56.30 55.75 1y45 h ASN 9 Cb 0.06 -0.18 -0.01 0.00 -1.06 0.00 0.00 38.32 37.13 1y45 h ASN 9 CO -0.10 0.58 0.00 0.58 -1.06 0.00 0.00 177.43 177.42 1y45 h VAL 10 N 0.82 1.26 -0.83 2.81 2.07 -0.66 -1.67 116.25 120.06 1y45 h VAL 10 Ca 0.22 -0.98 -0.01 0.00 0.82 0.00 0.00 66.70 66.75 1y45 h VAL 10 Cb -0.02 1.18 -0.04 0.00 -1.52 0.00 0.00 31.29 30.89 1y45 h VAL 10 CO -0.04 0.33 0.49 0.11 0.02 0.00 0.00 177.57 178.48 1y45 h LYS 11 N 0.46 1.12 -0.01 1.57 1.57 -1.09 0.13 116.57 120.32 1y45 h LYS 11 Ca 0.10 -0.11 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1y45 h LYS 11 Cb 0.46 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.53 1y45 h LYS 11 CO 0.02 0.80 0.00 0.00 -0.57 0.00 0.00 179.45 179.70 1y45 h ALA 12 N 1.26 0.01 -0.12 3.86 0.00 -1.24 0.12 119.26 123.16 1y45 h ALA 12 Ca 0.30 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 1y45 h ALA 12 Cb -0.04 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1y45 h ALA 12 CO -0.05 -0.41 0.03 0.00 0.00 0.00 0.00 179.25 178.82 1y45 h ALA 13 N 0.85 0.16 -0.49 0.00 0.00 -1.13 -2.37 119.26 116.28 1y45 h ALA 13 Ca 0.00 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 1y45 h ALA 13 Cb 0.16 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1y45 h ALA 13 CO -0.00 -0.21 0.11 2.35 0.00 0.00 0.00 179.25 181.50 1y45 h TRP 14 N 0.01 0.75 -0.26 0.00 2.91 -0.94 -1.64 115.95 116.78 1y45 h TRP 14 Ca 0.04 -0.06 -0.02 0.00 1.13 0.00 0.00 58.89 59.97 1y45 h TRP 14 Cb 0.24 -0.22 -0.01 0.00 -0.51 0.00 0.00 29.16 28.65 1y45 h TRP 14 CO 0.00 0.64 0.07 0.78 -1.03 0.00 0.00 178.44 178.90 1y45 h GLY 15 N 0.91 0.40 2.00 2.65 0.00 -0.59 -1.73 103.07 106.71 1y45 h GLY 15 Ca 0.16 -0.19 -0.11 0.00 0.00 0.00 0.00 47.33 47.19 1y45 h GLY 15 CO -0.00 0.18 -0.51 0.50 0.00 0.00 0.00 176.54 176.71 1y45 h LYS 16 N 0.37 0.00 -0.29 4.80 1.79 -0.78 -3.01 116.57 119.44 1y45 h LYS 16 Ca 0.09 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.54 1y45 h LYS 16 Cb 0.14 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.78 1y45 h LYS 16 CO -0.00 0.51 0.10 0.28 -1.08 0.00 0.00 179.45 179.26 1y45 h VAL 17 N 0.00 1.19 0.00 0.50 2.07 -0.82 -3.46 116.25 115.73 1y45 h VAL 17 Ca -0.01 -0.61 0.00 0.00 0.82 0.00 0.00 66.70 66.90 1y45 h VAL 17 Cb 1.04 1.05 0.00 0.00 -1.52 0.00 0.00 31.29 31.85 1y45 h VAL 17 CO 0.07 0.21 0.00 0.61 0.02 0.00 0.00 177.57 178.47 1y45 n GLY 18 N -0.66 2.95 0.96 2.17 0.00 -0.85 -1.61 105.19 108.15 1y45 n GLY 18 Ca -0.02 0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1y45 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1y45 n ALA 19 N 9.23 2.44 0.16 4.61 0.00 -1.26 -2.72 120.51 132.97 1y45 n ALA 19 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 1y45 n ALA 19 Cb 0.00 -1.00 -0.00 0.00 0.00 0.00 0.00 19.45 18.45 1y45 n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1y45 n HIS 20 N 0.49 0.00 -0.35 0.00 -0.00 -0.64 -4.80 115.22 109.93 1y45 n HIS 20 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 57.72 57.64 1y45 n HIS 20 Cb 0.46 0.00 -0.04 0.00 -0.00 0.00 0.00 29.99 30.40 1y45 n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1y45 h ALA 21 N 0.62 -0.30 -0.15 -1.41 0.00 -1.65 0.18 119.26 116.55 1y45 h ALA 21 Ca 0.00 0.16 0.04 0.00 0.00 0.00 0.00 54.91 55.11 1y45 h ALA 21 Cb 0.12 1.17 -0.05 0.00 0.00 0.00 0.00 17.79 19.03 1y45 h ALA 21 CO 0.00 -0.84 -0.15 0.78 0.00 0.00 0.00 179.25 179.04 1y45 h GLY 22 N -0.07 -0.05 0.51 0.00 0.00 -1.87 0.21 103.07 101.80 1y45 h GLY 22 Ca 0.22 0.18 0.08 0.00 0.00 0.00 0.00 47.33 47.81 1y45 h GLY 22 CO -0.89 -0.15 0.31 -2.09 0.00 0.00 0.00 176.54 173.73 1y45 h GLU 23 N -0.17 0.54 -0.31 4.80 4.81 -1.65 -1.18 114.58 121.42 1y45 h GLU 23 Ca 0.10 -0.03 -0.14 0.00 -0.13 0.00 0.00 59.36 59.16 1y45 h GLU 23 Cb 0.32 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 1y45 h GLU 23 CO -0.25 0.36 -0.36 1.88 -0.73 0.00 0.00 179.01 179.90 1y45 h TYR 24 N 0.55 0.83 -0.61 0.92 0.05 0.05 -1.75 116.97 117.02 1y45 h TYR 24 Ca 0.32 -0.23 0.05 0.00 0.05 0.00 0.00 58.73 58.92 1y45 h TYR 24 Cb 0.32 -0.18 -0.05 0.00 1.01 0.00 0.00 36.73 37.82 1y45 h TYR 24 CO -0.12 0.97 0.32 0.78 -1.05 0.00 0.00 178.16 179.06 1y45 h GLY 25 N 0.96 0.87 1.12 3.88 0.00 -0.10 -0.29 103.07 109.51 1y45 h GLY 25 Ca 0.06 -0.22 -0.11 0.00 0.00 0.00 0.00 47.33 47.05 1y45 h GLY 25 CO 0.08 0.14 -0.09 0.00 0.00 0.00 0.00 176.54 176.66 1y45 h ALA 26 N 1.32 0.79 -0.69 3.60 0.00 -0.99 -1.83 119.26 121.46 1y45 h ALA 26 Ca 0.27 -0.35 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 1y45 h ALA 26 Cb 0.17 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1y45 h ALA 26 CO -0.18 0.67 0.31 1.49 0.00 0.00 0.00 179.25 181.54 1y45 h GLU 27 N 0.92 1.01 -0.60 0.00 4.81 -1.03 -1.52 114.58 118.16 1y45 h GLU 27 Ca 0.15 -0.16 0.02 0.00 -0.13 0.00 0.00 59.36 59.23 1y45 h GLU 27 Cb 0.66 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.83 1y45 h GLU 27 CO 0.05 0.81 0.38 0.00 -0.73 0.00 0.00 179.01 179.52 1y45 h ALA 28 N 1.14 0.77 0.14 2.92 0.00 -0.72 0.60 119.26 124.11 1y45 h ALA 28 Ca 0.23 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 1y45 h ALA 28 Cb 0.16 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1y45 h ALA 28 CO -0.02 0.15 -0.07 -0.07 0.00 0.00 0.00 179.25 179.24 1y45 h LEU 29 N 0.77 -0.16 -0.49 0.00 3.38 -1.12 -0.70 115.31 116.99 1y45 h LEU 29 Ca 0.23 -0.03 0.05 0.00 0.09 0.00 0.00 57.88 58.22 1y45 h LEU 29 Cb -0.03 0.04 -0.05 0.00 0.09 0.00 0.00 40.66 40.71 1y45 h LEU 29 CO -0.08 -0.08 0.23 -0.08 0.09 0.00 0.00 178.44 178.53 1y45 h GLU 30 N -0.22 0.43 -0.71 1.13 4.81 -0.95 -0.13 114.58 118.94 1y45 h GLU 30 Ca -0.02 -0.03 0.09 0.00 -0.13 0.00 0.00 59.36 59.27 1y45 h GLU 30 Cb 0.17 -0.10 -0.07 0.00 0.63 0.00 0.00 28.75 29.39 1y45 h GLU 30 CO 0.03 0.29 0.36 0.00 -0.73 0.00 0.00 179.01 178.96 1y45 h ARG 31 N 0.45 0.60 -0.29 1.92 3.08 -0.73 -1.46 114.38 117.94 1y45 h ARG 31 Ca 0.22 -0.04 -0.06 0.00 0.07 0.00 0.00 59.98 60.18 1y45 h ARG 31 Cb 0.16 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 30.06 1y45 h ARG 31 CO -0.17 0.39 -0.04 1.98 -1.07 0.00 0.00 179.97 181.07 1y45 h MET 32 N 0.61 0.54 -0.64 0.04 4.05 0.17 -0.41 114.93 119.29 1y45 h MET 32 Ca 0.35 -0.19 -0.04 0.00 -0.28 0.00 0.00 59.70 59.53 1y45 h MET 32 Cb 0.35 -0.04 -0.03 0.00 -0.80 0.00 0.00 31.60 31.08 1y45 h MET 32 CO -0.26 0.72 0.24 0.74 0.23 0.00 0.00 176.91 178.58 1y45 h PHE 33 N 0.32 0.96 0.11 1.39 0.04 -0.75 0.17 116.94 119.18 1y45 h PHE 33 Ca 0.08 -0.07 -0.28 0.00 2.80 0.00 0.00 57.97 60.50 1y45 h PHE 33 Cb 0.50 -0.29 0.03 0.00 2.20 0.00 0.00 35.95 38.38 1y45 h PHE 33 CO 0.04 0.75 -1.16 -0.07 -0.60 0.00 0.00 178.31 177.28 1y45 h LEU 34 N 0.93 0.83 -0.06 1.54 3.38 -1.13 -3.22 115.31 117.58 1y45 h LEU 34 Ca 0.22 -0.82 -0.22 0.00 0.09 0.00 0.00 57.88 57.14 1y45 h LEU 34 Cb 0.21 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.68 1y45 h LEU 34 CO -0.02 1.57 -1.03 0.28 0.09 0.00 0.00 178.44 179.33 1y45 h SER 35 N 0.21 0.20 -2.43 -0.43 0.02 -0.99 -3.39 113.55 106.73 1y45 h SER 35 Ca -0.17 -0.19 -0.59 0.00 -0.84 0.00 0.00 61.79 59.99 1y45 h SER 35 Cb 1.84 -0.06 -0.40 0.00 0.14 0.00 0.00 62.40 63.92 1y45 h SER 35 CO 0.22 1.10 -0.81 0.49 -1.14 0.00 0.00 176.83 176.69 1y45 n PHE 36 N -3.50 1.36 0.14 3.45 3.72 0.58 -4.99 117.46 118.21 1y45 n PHE 36 Ca -0.04 -3.83 0.19 0.00 -0.05 0.00 0.00 57.45 53.73 1y45 n PHE 36 Cb 0.92 -0.30 0.78 0.00 -0.94 0.00 0.00 39.48 39.94 1y45 n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1y45 h PRO 37 N 4.86 0.00 0.00 -1.08 0.11 -1.73 -0.50 132.00 133.66 1y45 h PRO 37 Ca 0.18 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.28 1y45 h PRO 37 Cb 0.80 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.91 1y45 h PRO 37 CO 0.59 0.00 -0.01 1.79 -0.21 0.00 0.00 178.00 180.16 1y45 h THR 38 N 0.00 0.14 0.00 -1.15 1.35 -1.92 -1.86 112.91 109.47 1y45 h THR 38 Ca 0.15 -0.11 0.00 0.00 -0.55 0.00 0.00 66.41 65.90 1y45 h THR 38 Cb 0.83 1.09 0.00 0.00 -1.73 0.00 0.00 68.15 68.34 1y45 h THR 38 CO -0.00 0.01 0.00 0.71 -0.25 0.00 0.00 175.52 175.99 1y45 h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.41 -2.82 112.91 116.85 1y45 h THR 39 Ca -0.00 -0.33 -0.03 0.00 -0.55 0.00 0.00 66.41 65.50 1y45 h THR 39 Cb 0.09 1.19 -0.00 0.00 -1.73 0.00 0.00 68.15 67.69 1y45 h THR 39 CO 0.00 0.00 -0.15 0.11 -0.25 0.00 0.00 175.52 175.23 1y45 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.53 -2.91 116.57 118.42 1y45 h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1y45 h LYS 40 Cb 0.38 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.69 1y45 h LYS 40 CO 0.00 0.15 0.08 1.79 -0.57 0.00 0.00 179.45 180.91 1y45 h THR 41 N 0.00 0.00 -0.01 -0.16 1.35 -1.68 0.04 112.91 112.45 1y45 h THR 41 Ca -0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1y45 h THR 41 Cb 0.56 0.56 0.00 0.00 -1.73 0.00 0.00 68.15 67.55 1y45 h THR 41 CO 0.02 0.00 -0.35 -1.22 -0.25 0.00 0.00 175.52 173.72 1y45 n TYR 42 N -2.44 0.00 -2.58 4.73 4.01 -1.10 -4.37 117.16 115.41 1y45 n TYR 42 Ca -0.02 0.00 -0.16 0.00 -0.16 0.00 0.00 57.90 57.56 1y45 n TYR 42 Cb 0.12 -0.10 0.02 0.00 -0.31 0.00 0.00 39.34 39.07 1y45 n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1y45 n PHE 43 N -0.62 2.10 0.24 -0.72 3.01 -0.00 -4.86 117.46 116.60 1y45 n PHE 43 Ca 0.11 -2.90 0.12 0.00 1.01 0.00 0.00 57.45 55.79 1y45 n PHE 43 Cb 0.37 -0.25 0.56 0.00 -0.01 0.00 0.00 39.48 40.15 1y45 n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1y45 h PRO 44 N 2.81 0.00 -0.00 -1.08 0.13 -1.76 -2.20 132.00 129.89 1y45 h PRO 44 Ca 0.07 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.20 1y45 h PRO 44 Cb 1.08 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.21 1y45 h PRO 44 CO 0.64 0.16 -0.14 -2.39 -0.23 0.00 0.00 178.00 176.03 1y45 n HIS 45 N -3.36 0.00 -3.49 1.56 1.44 -1.26 -4.89 115.22 105.22 1y45 n HIS 45 Ca -0.00 0.00 -0.30 0.00 -2.01 0.00 0.00 57.72 55.41 1y45 n HIS 45 Cb 0.37 -0.16 -0.04 0.00 0.12 0.00 0.00 29.99 30.27 1y45 n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1y45 s PHE 46 N -2.47 3.46 -0.22 -1.40 0.40 -0.83 -5.06 117.98 111.86 1y45 s PHE 46 Ca 0.28 0.65 -0.25 0.00 -0.60 0.00 0.00 56.93 57.01 1y45 s PHE 46 Cb 0.20 -2.09 -0.01 0.00 0.51 0.00 0.00 43.02 41.63 1y45 s PHE 46 CO 0.48 0.29 0.85 0.34 0.70 0.00 0.00 175.22 177.89 1y45 s ASP 47 N -2.73 6.89 -0.12 1.36 -1.08 -1.26 -4.94 116.67 114.79 1y45 s ASP 47 Ca 0.44 1.11 0.16 0.00 -0.52 0.00 0.00 52.55 53.73 1y45 s ASP 47 Cb -0.11 -2.45 0.57 0.00 -1.46 0.00 0.00 42.92 39.46 1y45 s ASP 47 CO 0.26 -0.51 1.48 0.18 0.52 0.00 0.00 175.17 177.10 1y45 n LEU 48 N 5.87 4.11 -4.74 -1.34 4.77 -1.26 -4.48 117.00 119.93 1y45 n LEU 48 Ca 0.06 -2.56 -0.33 0.00 -0.03 0.00 0.00 56.01 53.15 1y45 n LEU 48 Cb 0.48 -0.49 0.08 0.00 -2.33 0.00 0.00 43.42 41.16 1y45 n LEU 48 CO 0.48 0.73 0.74 -0.94 -1.33 0.00 0.00 177.39 177.08 1y45 s SER 49 N -1.26 4.43 0.19 -1.43 1.04 -1.26 -4.90 113.70 110.52 1y45 s SER 49 Ca 0.42 2.10 -0.33 0.00 0.48 0.00 0.00 55.95 58.62 1y45 s SER 49 Cb 0.29 -2.56 -0.14 0.00 0.10 0.00 0.00 66.02 63.71 1y45 s SER 49 CO 0.17 -2.09 1.51 1.57 0.98 0.00 0.00 173.24 175.37 1y45 n HIS 50 N -2.96 2.23 -1.00 5.02 -0.00 -1.26 -1.34 115.22 115.92 1y45 n HIS 50 Ca 0.11 0.34 0.00 0.00 0.46 0.00 0.00 57.72 58.63 1y45 n HIS 50 Cb 0.52 -2.51 0.00 0.00 -0.12 0.00 0.00 29.99 27.88 1y45 n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1y45 n GLY 51 N 2.89 0.77 3.56 1.57 0.00 -1.26 -4.99 105.19 107.73 1y45 n GLY 51 Ca 0.15 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.68 1y45 n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1y45 n SER 52 N 0.00 1.04 0.12 1.61 2.88 -0.45 -4.85 113.62 113.98 1y45 n SER 52 Ca 0.00 1.15 -0.02 0.00 -1.33 0.00 0.00 58.87 58.67 1y45 n SER 52 Cb 0.00 -1.20 0.16 0.00 -0.75 0.00 0.00 64.21 62.43 1y45 n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1y45 h ALA 53 N 2.85 0.95 -0.34 -1.46 0.00 -1.90 -0.74 119.26 118.63 1y45 h ALA 53 Ca -0.41 -0.55 -0.13 0.00 0.00 0.00 0.00 54.91 53.83 1y45 h ALA 53 Cb 1.35 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 19.04 1y45 h ALA 53 CO 0.67 0.74 -0.30 1.96 0.00 0.00 0.00 179.25 182.32 1y45 h GLN 54 N 0.06 0.72 -0.28 0.00 4.20 -1.90 -0.10 115.11 117.82 1y45 h GLN 54 Ca -0.01 -0.32 -0.06 0.00 0.06 0.00 0.00 58.65 58.32 1y45 h GLN 54 Cb 1.08 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.83 1y45 h GLN 54 CO 0.08 0.93 -0.06 0.28 -0.67 0.00 0.00 178.83 179.39 1y45 h VAL 55 N 0.61 1.28 -0.20 -0.54 2.07 -1.74 -0.55 116.25 117.18 1y45 h VAL 55 Ca 0.07 -1.08 0.03 0.00 0.82 0.00 0.00 66.70 66.54 1y45 h VAL 55 Cb 0.82 1.41 -0.03 0.00 -1.52 0.00 0.00 31.29 31.98 1y45 h VAL 55 CO 0.07 0.34 0.04 0.11 0.02 0.00 0.00 177.57 178.15 1y45 h LYS 56 N 0.29 0.11 -0.77 1.57 1.79 -0.94 -0.96 116.57 117.67 1y45 h LYS 56 Ca 0.07 -0.01 -0.01 0.00 -2.18 0.00 0.00 60.65 58.53 1y45 h LYS 56 Cb 0.54 -0.03 -0.04 0.00 -1.58 0.00 0.00 32.23 31.12 1y45 h LYS 56 CO 0.03 0.07 0.45 0.78 -1.08 0.00 0.00 179.45 179.70 1y45 h GLY 57 N 0.12 1.12 1.62 3.86 0.00 -0.94 -2.44 103.07 106.42 1y45 h GLY 57 Ca 0.09 -0.48 -0.14 0.00 0.00 0.00 0.00 47.33 46.80 1y45 h GLY 57 CO -0.12 0.46 -0.50 0.84 0.00 0.00 0.00 176.54 177.22 1y45 h HIS 58 N 1.05 0.49 -0.69 5.60 -0.00 -0.97 -2.76 115.15 117.88 1y45 h HIS 58 Ca 0.27 -0.16 0.06 0.00 -0.00 0.00 0.00 60.37 60.54 1y45 h HIS 58 Cb -0.02 -0.10 -0.06 0.00 -0.00 0.00 0.00 27.41 27.24 1y45 h HIS 58 CO -0.01 0.82 0.39 0.78 -0.00 0.00 0.00 177.93 179.92 1y45 h GLY 59 N 1.21 1.02 0.93 5.26 0.00 -0.73 -0.71 103.07 110.04 1y45 h GLY 59 Ca 0.01 -0.27 -0.03 0.00 0.00 0.00 0.00 47.33 47.04 1y45 h GLY 59 CO 0.09 0.17 0.11 1.70 0.00 0.00 0.00 176.54 178.60 1y45 h LYS 60 N 0.72 0.62 -0.81 4.80 3.64 -1.31 -0.48 116.57 123.75 1y45 h LYS 60 Ca 0.31 -0.14 -0.02 0.00 -1.27 0.00 0.00 60.65 59.53 1y45 h LYS 60 Cb 0.19 -0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 31.88 1y45 h LYS 60 CO -0.18 0.63 0.44 0.87 -2.27 0.00 0.00 179.45 178.94 1y45 h LYS 61 N 0.49 1.14 -0.24 1.90 1.57 -1.09 0.12 116.57 120.47 1y45 h LYS 61 Ca 0.12 -0.14 -0.04 0.00 -1.87 0.00 0.00 60.65 58.73 1y45 h LYS 61 Cb 0.28 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.36 1y45 h LYS 61 CO -0.00 0.85 0.01 0.28 -0.57 0.00 0.00 179.45 180.01 1y45 h VAL 62 N 1.13 1.25 -0.84 0.50 2.07 -0.89 -2.14 116.25 117.34 1y45 h VAL 62 Ca 0.29 -0.88 -0.02 0.00 0.82 0.00 0.00 66.70 66.91 1y45 h VAL 62 Cb 0.05 1.36 -0.04 0.00 -1.52 0.00 0.00 31.29 31.14 1y45 h VAL 62 CO -0.04 0.27 0.46 0.00 0.02 0.00 0.00 177.57 178.28 1y45 h ALA 63 N 0.81 1.24 -0.59 1.67 0.00 -0.76 -2.15 119.26 119.48 1y45 h ALA 63 Ca 0.07 -0.12 -0.09 0.00 0.00 0.00 0.00 54.91 54.77 1y45 h ALA 63 Cb 0.40 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1y45 h ALA 63 CO 0.01 0.62 0.03 -0.44 0.00 0.00 0.00 179.25 179.47 1y45 h ASP 64 N 1.17 0.97 -0.41 0.00 3.32 -0.56 -1.02 116.42 119.89 1y45 h ASP 64 Ca 0.30 -0.25 -0.06 0.00 0.02 0.00 0.00 57.03 57.03 1y45 h ASP 64 Cb 0.02 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.29 1y45 h ASP 64 CO -0.05 1.01 0.04 0.00 -1.72 0.00 0.00 179.24 178.52 1y45 h ALA 65 N 1.09 1.16 -0.42 3.45 0.00 -1.00 -0.95 119.26 122.59 1y45 h ALA 65 Ca 0.17 -0.24 -0.12 0.00 0.00 0.00 0.00 54.91 54.72 1y45 h ALA 65 Cb 0.50 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1y45 h ALA 65 CO 0.02 0.55 -0.20 -0.07 0.00 0.00 0.00 179.25 179.55 1y45 h LEU 66 N 0.73 0.91 -0.54 0.00 3.38 -1.05 -1.01 115.31 117.73 1y45 h LEU 66 Ca 0.15 -0.40 0.05 0.00 0.09 0.00 0.00 57.88 57.77 1y45 h LEU 66 Cb 0.40 -0.25 -0.05 0.00 0.09 0.00 0.00 40.66 40.85 1y45 h LEU 66 CO 0.01 1.11 0.27 0.74 0.09 0.00 0.00 178.44 180.66 1y45 h THR 67 N 0.71 0.94 -0.76 0.22 2.02 -0.97 -1.25 112.91 113.82 1y45 h THR 67 Ca 0.09 -0.18 -0.01 0.00 0.77 0.00 0.00 66.41 67.09 1y45 h THR 67 Cb 0.77 0.38 -0.04 0.00 -1.74 0.00 0.00 68.15 67.52 1y45 h THR 67 CO 0.06 0.09 0.44 -1.13 0.37 0.00 0.00 175.52 175.36 1y45 h ASN 68 N 0.51 0.92 -0.83 4.18 -1.24 -0.90 -0.73 115.58 117.49 1y45 h ASN 68 Ca 0.24 -0.07 -0.04 0.00 0.71 0.00 0.00 56.30 57.14 1y45 h ASN 68 Cb 0.16 -0.23 -0.04 0.00 0.73 0.00 0.00 38.32 38.94 1y45 h ASN 68 CO -0.18 0.72 0.38 0.00 -1.29 0.00 0.00 177.43 177.06 1y45 h ALA 69 N 1.23 1.08 -0.74 1.57 0.00 -0.79 -1.54 119.26 120.07 1y45 h ALA 69 Ca 0.27 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 1y45 h ALA 69 Cb -0.02 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 17.41 1y45 h ALA 69 CO -0.05 0.67 0.34 0.28 0.00 0.00 0.00 179.25 180.49 1y45 h VAL 70 N 1.20 1.24 0.00 0.00 2.07 -0.94 -1.44 116.25 118.38 1y45 h VAL 70 Ca 0.28 -0.71 -0.03 0.00 0.82 0.00 0.00 66.70 67.07 1y45 h VAL 70 Cb 0.16 0.34 -0.00 0.00 -1.52 0.00 0.00 31.29 30.26 1y45 h VAL 70 CO -0.03 0.29 -0.14 0.00 0.02 0.00 0.00 177.57 177.72 1y45 h ALA 71 N 1.17 1.11 -1.18 1.67 0.00 -0.65 -3.12 119.26 118.26 1y45 h ALA 71 Ca 0.25 -0.12 -0.53 0.00 0.00 0.00 0.00 54.91 54.51 1y45 h ALA 71 Cb 0.15 -0.02 -0.42 0.00 0.00 0.00 0.00 17.79 17.49 1y45 h ALA 71 CO -0.03 0.17 -0.83 0.72 0.00 0.00 0.00 179.25 179.28 1y45 n HIS 72 N -3.41 2.85 0.26 0.00 8.25 -0.62 -4.89 115.22 117.66 1y45 n HIS 72 Ca -0.01 -2.77 0.11 0.00 -0.26 0.00 0.00 57.72 54.79 1y45 n HIS 72 Cb 0.32 -0.20 0.69 0.00 1.12 0.00 0.00 29.99 31.93 1y45 n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1y45 h VAL 73 N 2.69 0.69 -0.42 1.59 3.04 -1.22 0.34 116.25 122.97 1y45 h VAL 73 Ca 0.25 -0.50 0.00 0.00 -1.01 0.00 0.00 66.70 65.44 1y45 h VAL 73 Cb 1.15 1.31 0.00 0.00 -2.01 0.00 0.00 31.29 31.73 1y45 h VAL 73 CO 0.75 0.12 0.00 0.47 -1.01 0.00 0.00 177.57 177.90 1y45 n ASP 74 N -3.82 2.29 -2.54 3.17 8.00 -1.26 -4.21 116.55 118.18 1y45 n ASP 74 Ca -0.02 -2.02 -0.01 0.00 0.71 0.00 0.00 54.79 53.45 1y45 n ASP 74 Cb 0.22 -0.29 0.08 0.00 -0.02 0.00 0.00 41.12 41.12 1y45 n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1y45 n ASP 75 N 0.72 -0.27 -0.26 -2.24 2.03 0.07 -5.01 116.55 111.59 1y45 n ASP 75 Ca 0.14 -2.12 -0.02 0.00 0.52 0.00 0.00 54.79 53.30 1y45 n ASP 75 Cb 0.37 0.21 0.09 0.00 -0.72 0.00 0.00 41.12 41.07 1y45 n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1y45 h MET 76 N 1.48 0.84 -0.21 -0.67 2.86 -1.61 -0.61 114.93 117.00 1y45 h MET 76 Ca -0.34 -0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 57.24 1y45 h MET 76 Cb 1.33 -0.19 -0.01 0.00 0.06 0.00 0.00 31.60 32.79 1y45 h MET 76 CO -0.06 0.55 0.10 -1.35 1.06 0.00 0.00 176.91 177.22 1y45 h PRO 77 N 0.86 0.28 0.18 -0.22 0.11 -1.95 0.02 132.00 131.28 1y45 h PRO 77 Ca 0.30 -0.02 -0.32 0.00 0.11 0.00 0.00 66.00 66.07 1y45 h PRO 77 Cb 0.07 -0.06 0.01 0.00 0.11 0.00 0.00 31.00 31.13 1y45 h PRO 77 CO -0.13 0.22 -1.57 -0.91 -0.21 0.00 0.00 178.00 175.39 1y45 h ASN 78 N 0.28 0.60 -0.13 -2.05 2.35 -1.83 -2.89 115.58 111.92 1y45 h ASN 78 Ca 0.07 -0.92 -0.00 0.00 -0.55 0.00 0.00 56.30 54.90 1y45 h ASN 78 Cb 0.03 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.19 1y45 h ASN 78 CO -0.01 1.72 0.08 0.00 -1.65 0.00 0.00 177.43 177.56 1y45 h ALA 79 N 0.08 1.88 -0.54 -0.83 0.00 -0.67 -2.86 119.26 116.31 1y45 h ALA 79 Ca -0.31 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.58 1y45 h ALA 79 Cb 2.01 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.74 1y45 h ALA 79 CO 0.17 0.11 0.00 1.28 0.00 0.00 0.00 179.25 180.81 1y45 n LEU 80 N -4.50 3.53 -0.20 0.00 4.77 -0.05 -4.71 117.00 115.84 1y45 n LEU 80 Ca -0.01 -1.86 -0.06 0.00 -0.03 0.00 0.00 56.01 54.04 1y45 n LEU 80 Cb 0.09 -0.36 -0.01 0.00 -2.33 0.00 0.00 43.42 40.82 1y45 n LEU 80 CO 0.35 0.85 0.61 -1.28 -1.33 0.00 0.00 177.39 176.59 1y45 h SER 81 N 3.68 -1.24 -0.79 -1.43 0.87 -1.28 -0.34 113.55 113.02 1y45 h SER 81 Ca 0.00 0.23 0.08 0.00 -1.23 0.00 0.00 61.79 60.86 1y45 h SER 81 Cb 0.90 0.60 -0.06 0.00 -0.44 0.00 0.00 62.40 63.40 1y45 h SER 81 CO 0.00 -0.31 0.46 0.00 -0.53 0.00 0.00 176.83 176.45 1y45 h ALA 82 N 0.88 1.10 -0.28 6.23 0.00 -1.84 -0.59 119.26 124.75 1y45 h ALA 82 Ca 0.21 0.02 -0.12 0.00 0.00 0.00 0.00 54.91 55.03 1y45 h ALA 82 Cb 0.56 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1y45 h ALA 82 CO -0.67 0.13 -0.31 -0.07 0.00 0.00 0.00 179.25 178.34 1y45 h LEU 83 N 0.81 0.60 -0.47 0.00 3.38 -1.56 -1.32 115.31 116.76 1y45 h LEU 83 Ca 0.36 -0.23 -0.01 0.00 0.09 0.00 0.00 57.88 58.09 1y45 h LEU 83 Cb 0.26 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 1y45 h LEU 83 CO -0.21 0.88 0.26 -1.28 0.09 0.00 0.00 178.44 178.18 1y45 h SER 84 N 0.50 0.59 -0.39 -0.43 0.87 -0.05 -1.43 113.55 113.20 1y45 h SER 84 Ca 0.06 -0.09 -0.01 0.00 -1.23 0.00 0.00 61.79 60.52 1y45 h SER 84 Cb 0.78 -0.15 -0.02 0.00 -0.44 0.00 0.00 62.40 62.57 1y45 h SER 84 CO 0.06 0.51 0.19 0.44 -0.53 0.00 0.00 176.83 177.51 1y45 h ASP 85 N 0.62 0.51 -0.33 6.23 3.32 -0.73 -1.57 116.42 124.48 1y45 h ASP 85 Ca 0.17 -0.12 0.01 0.00 0.02 0.00 0.00 57.03 57.10 1y45 h ASP 85 Cb 0.05 -0.13 -0.02 0.00 0.22 0.00 0.00 39.33 39.45 1y45 h ASP 85 CO -0.03 0.48 0.21 0.25 -1.72 0.00 0.00 179.24 178.43 1y45 h LEU 86 N 0.49 0.36 -0.45 1.55 7.12 -1.07 0.73 115.31 124.05 1y45 h LEU 86 Ca 0.13 -0.01 -0.09 0.00 0.13 0.00 0.00 57.88 58.05 1y45 h LEU 86 Cb 0.10 -0.09 -0.01 0.00 -0.53 0.00 0.00 40.66 40.13 1y45 h LEU 86 CO -0.02 0.26 -0.05 0.45 -0.13 0.00 0.00 178.44 178.95 1y45 h HIS 87 N 0.43 0.92 -0.17 1.25 3.86 -1.16 -0.70 115.15 119.57 1y45 h HIS 87 Ca 0.12 -0.18 -0.07 0.00 -1.16 0.00 0.00 60.37 59.08 1y45 h HIS 87 Cb -0.04 -0.23 -0.00 0.00 1.06 0.00 0.00 27.41 28.19 1y45 h HIS 87 CO -0.06 0.90 -0.17 0.00 0.86 0.00 0.00 177.93 179.46 1y45 h ALA 88 N 0.89 0.26 0.00 2.45 0.00 -1.01 0.30 119.26 122.14 1y45 h ALA 88 Ca 0.12 -0.34 -0.30 0.00 0.00 0.00 0.00 54.91 54.39 1y45 h ALA 88 Cb 0.57 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.26 1y45 h ALA 88 CO 0.03 0.16 -1.95 0.72 0.00 0.00 0.00 179.25 178.22 1y45 n HIS 89 N -4.50 0.59 -0.02 0.00 8.25 0.23 -4.49 115.22 115.28 1y45 n HIS 89 Ca -0.06 0.21 -0.06 0.00 -0.26 0.00 0.00 57.72 57.55 1y45 n HIS 89 Cb 0.38 -1.09 -0.02 0.00 1.12 0.00 0.00 29.99 30.38 1y45 n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1y45 n LYS 90 N -2.90 0.18 -0.06 -0.41 4.81 -0.42 -4.83 118.16 114.53 1y45 n LYS 90 Ca -0.22 0.08 -0.15 0.00 -0.87 0.00 0.00 58.31 57.14 1y45 n LYS 90 Cb 1.06 -0.81 -0.06 0.00 0.02 0.00 0.00 35.03 35.25 1y45 n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1y45 h LEU 91 N -0.32 0.89 -1.62 3.14 3.38 -1.25 -3.47 115.31 116.05 1y45 h LEU 91 Ca -0.12 -0.56 -0.45 0.00 0.09 0.00 0.00 57.88 56.84 1y45 h LEU 91 Cb 0.77 -0.26 0.01 0.00 0.09 0.00 0.00 40.66 41.27 1y45 h LEU 91 CO -0.07 1.29 -0.83 0.54 0.09 0.00 0.00 178.44 179.47 1y45 n ARG 92 N -4.06 -4.66 -2.50 1.13 1.74 0.11 -4.93 116.66 103.49 1y45 n ARG 92 Ca -0.06 0.56 -0.42 0.00 -0.77 0.00 0.00 57.85 57.17 1y45 n ARG 92 Cb 0.63 -5.11 -0.03 0.00 -1.02 0.00 0.00 32.46 26.93 1y45 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1y45 s VAL 93 N -3.64 4.22 0.25 1.55 1.01 -1.26 -4.97 120.40 117.56 1y45 s VAL 93 Ca 0.16 1.61 -0.31 0.00 0.00 0.00 0.00 61.98 63.44 1y45 s VAL 93 Cb -0.08 -4.03 -0.12 0.00 0.00 0.00 0.00 36.38 32.14 1y45 s VAL 93 CO 0.83 0.14 1.62 -0.67 0.00 0.00 0.00 175.10 177.02 1y45 n ASP 94 N 3.79 3.74 -0.23 3.32 -0.08 -1.26 -4.86 116.55 120.98 1y45 n ASP 94 Ca 0.08 1.12 0.32 0.00 -1.51 0.00 0.00 54.79 54.79 1y45 n ASP 94 Cb 0.47 -1.56 0.73 0.00 2.34 0.00 0.00 41.12 43.10 1y45 n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1y45 h PRO 95 N 5.42 0.00 0.00 -0.67 0.11 -2.00 -1.37 132.00 133.50 1y45 h PRO 95 Ca -0.45 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.64 1y45 h PRO 95 Cb 1.22 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.33 1y45 h PRO 95 CO 0.85 0.00 -0.06 -0.39 -0.21 0.00 0.00 178.00 178.19 1y45 h VAL 96 N 0.00 0.85 0.00 3.15 -1.51 -2.03 -2.58 116.25 114.12 1y45 h VAL 96 Ca 0.48 -0.22 -0.05 0.00 -1.23 0.00 0.00 66.70 65.68 1y45 h VAL 96 Cb 2.03 1.13 -0.01 0.00 -2.13 0.00 0.00 31.29 32.31 1y45 h VAL 96 CO -0.01 0.06 -0.23 0.78 -1.23 0.00 0.00 177.57 176.95 1y45 h ASN 97 N 0.00 0.00 -0.44 4.19 4.21 -1.61 -2.62 115.58 119.32 1y45 h ASN 97 Ca -0.00 0.00 -0.03 0.00 1.21 0.00 0.00 56.30 57.48 1y45 h ASN 97 Cb 0.12 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.30 1y45 h ASN 97 CO 0.01 0.23 0.18 -0.26 -1.29 0.00 0.00 177.43 176.29 1y45 h PHE 98 N 0.00 0.71 -0.16 1.19 -1.00 -1.65 -1.02 116.94 115.01 1y45 h PHE 98 Ca -0.00 -0.04 -0.08 0.00 2.81 0.00 0.00 57.97 60.66 1y45 h PHE 98 Cb 0.45 -0.22 -0.01 0.00 3.61 0.00 0.00 35.95 39.78 1y45 h PHE 98 CO 0.00 0.57 -0.27 0.87 -1.61 0.00 0.00 178.31 177.87 1y45 h LYS 99 N 0.70 0.30 -0.19 1.51 1.57 -1.63 -1.21 116.57 117.63 1y45 h LYS 99 Ca 0.17 -0.10 -0.12 0.00 -1.87 0.00 0.00 60.65 58.72 1y45 h LYS 99 Cb 0.17 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.46 1y45 h LYS 99 CO -0.01 0.55 -0.35 -0.07 -0.57 0.00 0.00 179.45 178.99 1y45 h LEU 100 N 0.27 0.63 -0.46 2.94 3.38 -1.24 -1.70 115.31 119.13 1y45 h LEU 100 Ca 0.04 -0.54 -0.07 0.00 0.09 0.00 0.00 57.88 57.40 1y45 h LEU 100 Cb 0.62 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.17 1y45 h LEU 100 CO 0.04 1.06 0.03 0.25 0.09 0.00 0.00 178.44 179.91 1y45 h LEU 101 N 0.23 0.76 -0.40 1.67 5.85 -1.28 -2.22 115.31 119.93 1y45 h LEU 101 Ca 0.01 -0.29 0.05 0.00 0.84 0.00 0.00 57.88 58.49 1y45 h LEU 101 Cb 0.94 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.72 1y45 h LEU 101 CO 0.08 0.87 0.13 0.28 -0.34 0.00 0.00 178.44 179.46 1y45 h SER 102 N 0.64 0.13 -0.39 1.25 0.02 -1.16 0.10 113.55 114.14 1y45 h SER 102 Ca 0.13 0.05 0.06 0.00 -0.84 0.00 0.00 61.79 61.19 1y45 h SER 102 Cb 0.46 0.04 -0.05 0.00 0.14 0.00 0.00 62.40 62.98 1y45 h SER 102 CO 0.02 0.11 0.07 -0.74 -1.14 0.00 0.00 176.83 175.15 1y45 h HIS 103 N 0.29 0.11 -0.09 3.45 -0.00 -1.14 -1.00 115.15 116.77 1y45 h HIS 103 Ca 0.18 0.02 -0.07 0.00 -0.00 0.00 0.00 60.37 60.50 1y45 h HIS 103 Cb 0.17 0.01 -0.01 0.00 -0.00 0.00 0.00 27.41 27.58 1y45 h HIS 103 CO -0.15 0.01 -0.29 0.00 -0.00 0.00 0.00 177.93 177.50 1y45 h LEU 105 N 0.14 0.73 -0.45 0.00 3.38 -0.40 -1.78 115.31 116.94 1y45 h LEU 105 Ca 0.02 -0.29 -0.07 0.00 0.09 0.00 0.00 57.88 57.63 1y45 h LEU 105 Cb 0.58 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 1y45 h LEU 105 CO 0.04 0.99 0.01 -0.07 0.09 0.00 0.00 178.44 179.51 1y45 h LEU 106 N 0.60 0.76 -0.60 1.67 3.38 -0.07 -1.22 115.31 119.84 1y45 h LEU 106 Ca 0.07 -0.30 0.03 0.00 0.09 0.00 0.00 57.88 57.77 1y45 h LEU 106 Cb 0.82 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 41.33 1y45 h LEU 106 CO 0.07 0.88 0.36 0.58 0.09 0.00 0.00 178.44 180.42 1y45 h VAL 107 N 0.63 1.05 -0.48 1.22 2.07 -1.07 0.03 116.25 119.70 1y45 h VAL 107 Ca 0.13 -0.24 0.01 0.00 0.82 0.00 0.00 66.70 67.42 1y45 h VAL 107 Cb 0.48 0.28 -0.03 0.00 -1.52 0.00 0.00 31.29 30.50 1y45 h VAL 107 CO 0.02 0.13 0.30 0.74 0.02 0.00 0.00 177.57 178.78 1y45 h THR 108 N 0.71 1.08 -0.32 2.57 2.02 -1.02 -0.43 112.91 117.52 1y45 h THR 108 Ca 0.25 -0.21 -0.06 0.00 0.77 0.00 0.00 66.41 67.16 1y45 h THR 108 Cb 0.04 0.42 -0.01 0.00 -1.74 0.00 0.00 68.15 66.86 1y45 h THR 108 CO -0.11 0.11 -0.03 -0.07 0.37 0.00 0.00 175.52 175.79 1y45 h LEU 109 N 0.61 0.58 -0.81 2.58 3.38 -0.87 -2.64 115.31 118.15 1y45 h LEU 109 Ca 0.19 -0.33 0.10 0.00 0.09 0.00 0.00 57.88 57.92 1y45 h LEU 109 Cb -0.03 -0.16 -0.07 0.00 0.09 0.00 0.00 40.66 40.49 1y45 h LEU 109 CO -0.06 0.77 0.45 0.00 0.09 0.00 0.00 178.44 179.69 1y45 h ALA 110 N 0.83 1.15 0.00 1.53 0.00 -0.76 0.12 119.26 122.14 1y45 h ALA 110 Ca 0.09 0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 1y45 h ALA 110 Cb 0.49 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 1y45 h ALA 110 CO 0.02 0.07 -0.26 0.00 0.00 0.00 0.00 179.25 179.08 1y45 h ALA 111 N 1.46 1.25 0.00 0.00 0.00 -0.77 -3.29 119.26 117.92 1y45 h ALA 111 Ca 0.39 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1y45 h ALA 111 Cb 0.38 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1y45 h ALA 111 CO -0.26 0.33 -1.41 0.72 0.00 0.00 0.00 179.25 178.63 1y45 n HIS 112 N -3.77 0.00 -3.03 0.00 8.25 -0.87 -4.75 115.22 111.05 1y45 n HIS 112 Ca -0.01 0.00 -0.27 0.00 -0.26 0.00 0.00 57.72 57.18 1y45 n HIS 112 Cb 0.36 -0.25 -0.05 0.00 1.12 0.00 0.00 29.99 31.18 1y45 n HIS 112 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1y45 n LEU 113 N -1.83 4.17 -0.29 2.41 4.32 0.36 -4.94 117.00 121.20 1y45 n LEU 113 Ca -0.01 -5.61 0.13 0.00 -0.02 0.00 0.00 56.01 50.50 1y45 n LEU 113 Cb 0.33 -0.50 0.38 0.00 -1.62 0.00 0.00 43.42 42.01 1y45 n LEU 113 CO 0.29 2.31 1.22 -0.65 -1.22 0.00 0.00 177.39 179.33 1y45 h PRO 114 N 3.17 0.66 0.05 3.23 0.10 -1.82 -1.83 132.00 135.55 1y45 h PRO 114 Ca 0.14 -0.04 -0.28 0.00 0.10 0.00 0.00 66.00 65.92 1y45 h PRO 114 Cb 0.55 -0.15 -0.03 0.00 0.10 0.00 0.00 31.00 31.47 1y45 h PRO 114 CO 0.80 0.44 -1.52 0.00 0.10 0.00 0.00 178.00 177.82 1y45 h ALA 115 N 1.60 0.50 0.00 -0.75 0.00 -1.94 -3.35 119.26 115.33 1y45 h ALA 115 Ca 0.48 -1.23 0.00 0.00 0.00 0.00 0.00 54.91 54.16 1y45 h ALA 115 Cb 0.82 0.30 0.00 0.00 0.00 0.00 0.00 17.79 18.91 1y45 h ALA 115 CO -0.24 1.36 -0.40 1.05 0.00 0.00 0.00 179.25 181.02 1y45 h GLU 116 N 0.03 0.00 -3.00 0.00 9.09 -1.88 -3.40 114.58 115.42 1y45 h GLU 116 Ca -0.22 0.00 -0.71 0.00 0.05 0.00 0.00 59.36 58.48 1y45 h GLU 116 Cb 1.96 0.00 -0.06 0.00 -1.65 0.00 0.00 28.75 29.00 1y45 h GLU 116 CO 0.12 0.00 3.01 0.34 0.05 0.00 0.00 179.01 182.53 1y45 n PHE 117 N -2.73 2.66 -1.85 2.06 7.35 -0.73 -4.72 117.46 119.50 1y45 n PHE 117 Ca 0.03 -2.94 -0.29 0.00 -0.76 0.00 0.00 57.45 53.49 1y45 n PHE 117 Cb 0.51 -2.18 0.09 0.00 0.35 0.00 0.00 39.48 38.26 1y45 n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1y45 s THR 118 N 0.73 2.19 0.24 -2.13 -4.23 -1.26 -4.78 115.64 106.40 1y45 s THR 118 Ca 0.58 0.06 -0.05 0.00 -1.18 0.00 0.00 61.69 61.10 1y45 s THR 118 Cb 0.17 -3.03 0.20 0.00 1.34 0.00 0.00 72.50 71.18 1y45 s THR 118 CO -0.07 -0.08 1.79 -0.65 -0.54 0.00 0.00 174.62 175.07 1y45 h PRO 119 N -1.06 0.64 -0.72 3.99 0.11 -1.99 0.05 132.00 133.03 1y45 h PRO 119 Ca -0.46 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 65.54 1y45 h PRO 119 Cb 1.32 -0.15 -0.03 0.00 0.11 0.00 0.00 31.00 32.26 1y45 h PRO 119 CO 0.65 0.43 0.17 0.00 -0.21 0.00 0.00 178.00 179.04 1y45 h ALA 120 N 1.46 0.94 -0.29 -0.75 0.00 -1.95 -2.06 119.26 116.62 1y45 h ALA 120 Ca 0.38 -0.25 -0.18 0.00 0.00 0.00 0.00 54.91 54.86 1y45 h ALA 120 Cb 0.41 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1y45 h ALA 120 CO -0.28 0.67 -0.53 0.28 0.00 0.00 0.00 179.25 179.39 1y45 h VAL 121 N 1.09 1.28 -0.52 0.00 2.07 -1.74 -2.24 116.25 116.19 1y45 h VAL 121 Ca 0.22 -1.71 0.08 0.00 0.82 0.00 0.00 66.70 66.11 1y45 h VAL 121 Cb 0.38 1.64 -0.07 0.00 -1.52 0.00 0.00 31.29 31.72 1y45 h VAL 121 CO 0.00 0.56 0.14 -0.74 0.02 0.00 0.00 177.57 177.55 1y45 h HIS 122 N 0.64 0.23 -0.33 1.57 6.17 -0.82 0.31 115.15 122.92 1y45 h HIS 122 Ca 0.01 0.03 -0.02 0.00 0.71 0.00 0.00 60.37 61.10 1y45 h HIS 122 Cb 1.14 -0.02 -0.01 0.00 2.52 0.00 0.00 27.41 31.03 1y45 h HIS 122 CO 0.07 0.03 0.11 0.00 0.71 0.00 0.00 177.93 178.86 1y45 h ALA 123 N 1.38 0.43 -0.43 5.26 0.00 -1.20 -0.75 119.26 123.95 1y45 h ALA 123 Ca 0.26 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1y45 h ALA 123 Cb 0.33 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1y45 h ALA 123 CO -0.31 0.06 0.13 0.77 0.00 0.00 0.00 179.25 179.90 1y45 h SER 124 N 0.38 0.63 -0.96 0.00 0.02 -0.97 -1.91 113.55 110.74 1y45 h SER 124 Ca 0.11 -0.21 -0.00 0.00 -0.84 0.00 0.00 61.79 60.85 1y45 h SER 124 Cb 0.23 -0.17 -0.05 0.00 0.14 0.00 0.00 62.40 62.56 1y45 h SER 124 CO -0.01 0.67 0.58 -0.07 -1.14 0.00 0.00 176.83 176.87 1y45 h LEU 125 N 0.56 1.14 -0.70 5.07 3.38 -0.79 0.52 115.31 124.50 1y45 h LEU 125 Ca 0.14 -0.06 -0.05 0.00 0.09 0.00 0.00 57.88 58.00 1y45 h LEU 125 Cb 0.27 -0.29 -0.03 0.00 0.09 0.00 0.00 40.66 40.70 1y45 h LEU 125 CO -0.00 0.87 0.25 -0.78 0.09 0.00 0.00 178.44 178.87 1y45 h ASP 126 N 1.32 1.00 -0.42 -0.43 3.58 -0.93 -0.46 116.42 120.08 1y45 h ASP 126 Ca 0.34 -0.19 -0.08 0.00 0.42 0.00 0.00 57.03 57.52 1y45 h ASP 126 Cb -0.07 -0.26 -0.01 0.00 1.72 0.00 0.00 39.33 40.71 1y45 h ASP 126 CO -0.07 0.92 -0.06 0.11 -2.88 0.00 0.00 179.24 177.26 1y45 h LYS 127 N 1.02 0.78 -0.08 0.28 1.57 -0.84 -1.58 116.57 117.71 1y45 h LYS 127 Ca 0.23 -0.28 0.02 0.00 -1.87 0.00 0.00 60.65 58.75 1y45 h LYS 127 Cb 0.25 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.50 1y45 h LYS 127 CO -0.01 0.88 -0.02 0.35 -0.57 0.00 0.00 179.45 180.08 1y45 h PHE 128 N 0.60 -0.04 -0.27 -1.35 3.57 -0.65 -1.57 116.94 117.24 1y45 h PHE 128 Ca 0.11 0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.55 1y45 h PHE 128 Cb 0.57 0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.32 1y45 h PHE 128 CO 0.05 -0.03 -0.14 -0.07 -2.23 0.00 0.00 178.31 175.89 1y45 h LEU 129 N 0.01 0.44 -1.14 0.59 3.38 -1.02 -1.29 115.31 116.27 1y45 h LEU 129 Ca 0.04 -0.11 -0.06 0.00 0.09 0.00 0.00 57.88 57.84 1y45 h LEU 129 Cb 0.06 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 1y45 h LEU 129 CO -0.08 0.61 -0.01 0.00 0.09 0.00 0.00 178.44 179.05 1y45 h ALA 130 N 1.44 1.30 -0.04 1.53 0.00 -1.07 0.06 119.26 122.47 1y45 h ALA 130 Ca 0.08 -0.22 -0.24 0.00 0.00 0.00 0.00 54.91 54.53 1y45 h ALA 130 Cb 0.49 -0.16 0.01 0.00 0.00 0.00 0.00 17.79 18.13 1y45 h ALA 130 CO 0.03 0.48 -0.93 0.77 0.00 0.00 0.00 179.25 179.59 1y45 h SER 131 N 0.56 0.76 -0.34 0.00 0.02 -0.65 -1.23 113.55 112.68 1y45 h SER 131 Ca 0.12 -0.58 -0.01 0.00 -0.84 0.00 0.00 61.79 60.48 1y45 h SER 131 Cb 0.37 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.66 1y45 h SER 131 CO 0.01 1.37 0.18 0.58 -1.14 0.00 0.00 176.83 177.83 1y45 h VAL 132 N 0.36 1.15 -0.84 2.27 2.07 -1.12 -1.54 116.25 118.59 1y45 h VAL 132 Ca -0.09 -0.39 0.01 0.00 0.82 0.00 0.00 66.70 67.04 1y45 h VAL 132 Cb 1.57 0.79 -0.04 0.00 -1.52 0.00 0.00 31.29 32.08 1y45 h VAL 132 CO 0.18 0.15 0.54 0.28 0.02 0.00 0.00 177.57 178.74 1y45 h SER 133 N 0.42 0.97 -0.38 0.57 0.02 -0.89 -1.24 113.55 113.01 1y45 h SER 133 Ca 0.12 -0.03 -0.03 0.00 -0.84 0.00 0.00 61.79 61.00 1y45 h SER 133 Cb 0.08 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 62.36 1y45 h SER 133 CO -0.02 0.71 0.12 0.74 -1.14 0.00 0.00 176.83 177.24 1y45 h THR 134 N 1.14 1.22 0.00 -2.27 2.02 -0.82 -2.51 112.91 111.69 1y45 h THR 134 Ca 0.30 -0.71 0.00 0.00 0.77 0.00 0.00 66.41 66.78 1y45 h THR 134 Cb -0.11 0.96 -0.00 0.00 -1.74 0.00 0.00 68.15 67.25 1y45 h THR 134 CO -0.06 0.25 -0.01 0.58 0.37 0.00 0.00 175.52 176.65 1y45 h VAL 135 N 0.47 0.98 0.00 3.16 2.07 -0.97 -0.50 116.25 121.46 1y45 h VAL 135 Ca 0.12 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.64 1y45 h VAL 135 Cb 0.26 0.98 0.00 0.00 -1.52 0.00 0.00 31.29 31.01 1y45 h VAL 135 CO -0.00 0.00 0.00 -0.07 0.02 0.00 0.00 177.57 177.52 1y45 h LEU 136 N -0.02 0.00 -1.00 2.57 3.38 -1.03 -1.63 115.31 117.58 1y45 h LEU 136 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1y45 h LEU 136 Cb 0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.77 1y45 h LEU 136 CO -0.01 0.00 -0.13 0.41 0.09 0.00 0.00 178.44 178.81 1y45 n THR 137 N -2.81 0.00 0.28 0.22 -1.04 -0.96 -4.50 114.28 105.48 1y45 n THR 137 Ca -0.02 -0.44 0.17 0.00 -2.04 0.00 0.00 64.05 61.73 1y45 n THR 137 Cb 0.08 1.15 0.78 0.00 -1.82 0.00 0.00 70.33 70.52 1y45 n THR 137 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 1y45 h SER 138 N 1.46 0.00 -0.50 8.00 4.64 -0.07 -2.88 113.55 124.20 1y45 h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1y45 h SER 138 Cb 0.37 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.46 1y45 h SER 138 CO 0.00 0.03 0.00 0.29 -0.87 0.00 0.00 176.83 176.28 1y45 n LYS 139 N -3.17 2.99 -0.18 4.77 5.02 -1.26 -4.67 118.16 121.67 1y45 n LYS 139 Ca -0.00 -2.45 0.05 0.00 -2.02 0.00 0.00 58.31 53.89 1y45 n LYS 139 Cb 0.26 -1.52 0.34 0.00 -0.02 0.00 0.00 35.03 34.10 1y45 n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1y45 h TYR 140 N 3.01 0.78 0.00 2.13 -1.99 -1.85 -3.47 116.97 115.58 1y45 h TYR 140 Ca 0.00 0.02 0.00 0.00 2.00 0.00 0.00 58.73 60.75 1y45 h TYR 140 Cb 1.00 -0.26 0.00 0.00 2.00 0.00 0.00 36.73 39.47 1y45 h TYR 140 CO 0.42 0.43 0.00 2.89 -0.00 0.00 0.00 178.16 181.91