#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1c40 s LEU 2 N 0.00 4.23 0.74 1.34 1.43 -1.26 -5.02 118.68 120.14 1c40 s LEU 2 Ca 0.00 1.86 -0.04 0.00 -1.03 0.00 0.00 54.13 54.91 1c40 s LEU 2 Cb 0.00 -3.54 0.12 0.00 0.03 0.00 0.00 46.19 42.80 1c40 s LEU 2 CO 0.00 -0.80 1.03 -0.94 0.23 0.00 0.00 176.35 175.86 1c40 s SER 3 N 2.35 4.33 0.32 2.29 1.04 -1.26 -4.90 113.70 117.87 1c40 s SER 3 Ca 0.60 -0.06 0.02 0.00 0.48 0.00 0.00 55.95 56.98 1c40 s SER 3 Cb -0.25 -0.36 0.54 0.00 0.10 0.00 0.00 66.02 66.04 1c40 s SER 3 CO 0.19 -1.88 1.90 0.00 0.98 0.00 0.00 173.24 174.43 1c40 h ALA 4 N -0.66 1.37 -0.37 5.32 0.00 -2.00 -1.66 119.26 121.26 1c40 h ALA 4 Ca -0.40 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 54.31 1c40 h ALA 4 Cb 1.27 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 1c40 h ALA 4 CO 0.45 0.47 0.05 0.00 0.00 0.00 0.00 179.25 180.22 1c40 h ALA 5 N 1.48 0.50 -0.37 0.00 0.00 -2.00 -2.62 119.26 116.24 1c40 h ALA 5 Ca 0.17 -0.21 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 1c40 h ALA 5 Cb 0.18 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1c40 h ALA 5 CO -0.01 0.21 0.05 -0.44 0.00 0.00 0.00 179.25 179.05 1c40 h ASP 6 N 0.46 0.60 -0.95 0.00 3.32 -1.82 -1.58 116.42 116.45 1c40 h ASP 6 Ca 0.11 -0.27 0.10 0.00 0.02 0.00 0.00 57.03 56.99 1c40 h ASP 6 Cb 0.37 -0.16 -0.08 0.00 0.22 0.00 0.00 39.33 39.69 1c40 h ASP 6 CO 0.01 0.72 0.59 0.11 -1.72 0.00 0.00 179.24 178.95 1c40 h LYS 7 N 0.46 0.96 -0.15 3.56 1.57 -1.26 0.72 116.57 122.44 1c40 h LYS 7 Ca 0.11 -0.06 -0.05 0.00 -1.87 0.00 0.00 60.65 58.78 1c40 h LYS 7 Cb 0.38 -0.22 -0.00 0.00 0.08 0.00 0.00 32.23 32.47 1c40 h LYS 7 CO 0.01 0.64 -0.11 1.15 -0.57 0.00 0.00 179.45 180.57 1c40 h THR 8 N 0.99 1.33 -0.38 -0.16 2.02 -1.23 -2.34 112.91 113.14 1c40 h THR 8 Ca 0.45 -1.22 -0.01 0.00 0.77 0.00 0.00 66.41 66.40 1c40 h THR 8 Cb 0.35 1.81 -0.02 0.00 -1.74 0.00 0.00 68.15 68.56 1c40 h THR 8 CO -0.23 0.36 0.21 0.78 0.37 0.00 0.00 175.52 177.01 1c40 h ASN 9 N -0.02 0.46 -0.45 4.18 2.35 -0.70 -0.01 115.58 121.40 1c40 h ASN 9 Ca 0.03 -0.08 0.01 0.00 -0.55 0.00 0.00 56.30 55.71 1c40 h ASN 9 Cb 0.61 -0.12 -0.02 0.00 0.05 0.00 0.00 38.32 38.84 1c40 h ASN 9 CO 0.03 0.40 0.30 0.58 -1.65 0.00 0.00 177.43 177.09 1c40 h VAL 10 N 0.49 1.11 -0.69 2.81 2.07 -0.89 -1.85 116.25 119.30 1c40 h VAL 10 Ca 0.13 -0.21 -0.04 0.00 0.82 0.00 0.00 66.70 67.40 1c40 h VAL 10 Cb 0.04 0.45 -0.03 0.00 -1.52 0.00 0.00 31.29 30.22 1c40 h VAL 10 CO -0.02 0.11 0.27 0.11 0.02 0.00 0.00 177.57 178.06 1c40 h LYS 11 N 0.61 1.02 0.33 1.57 1.57 -1.25 -1.28 116.57 119.14 1c40 h LYS 11 Ca 0.17 -0.18 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1c40 h LYS 11 Cb -0.06 -0.17 -0.03 0.00 0.08 0.00 0.00 32.23 32.05 1c40 h LYS 11 CO -0.04 0.84 -0.41 0.78 -0.57 0.00 0.00 179.45 180.05 1c40 h GLY 12 N 1.07 -0.95 1.46 3.86 0.00 -0.27 -2.21 103.07 106.04 1c40 h GLY 12 Ca 0.23 0.48 -0.05 0.00 0.00 0.00 0.00 47.33 47.99 1c40 h GLY 12 CO -0.02 -0.31 0.05 -0.24 0.00 0.00 0.00 176.54 176.02 1c40 h VAL 13 N -0.79 1.21 0.00 4.60 3.04 -1.17 -2.64 116.25 120.51 1c40 h VAL 13 Ca -0.02 -0.83 0.00 0.00 -1.01 0.00 0.00 66.70 64.84 1c40 h VAL 13 Cb 0.73 0.83 0.00 0.00 -2.01 0.00 0.00 31.29 30.84 1c40 h VAL 13 CO -0.12 0.29 0.00 -0.26 -1.01 0.00 0.00 177.57 176.48 1c40 h PHE 14 N 0.65 0.00 -0.42 3.17 0.04 -1.01 -2.14 116.94 117.24 1c40 h PHE 14 Ca 0.14 0.00 -0.14 0.00 2.80 0.00 0.00 57.97 60.77 1c40 h PHE 14 Cb 0.33 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.47 1c40 h PHE 14 CO 0.02 0.00 -0.28 0.77 -0.60 0.00 0.00 178.31 178.22 1c40 h SER 15 N 0.00 0.93 0.86 2.17 0.02 -1.01 -1.49 113.55 115.03 1c40 h SER 15 Ca 0.00 -0.37 -0.06 0.00 -0.84 0.00 0.00 61.79 60.52 1c40 h SER 15 Cb 0.47 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.74 1c40 h SER 15 CO 0.00 1.14 -0.27 0.11 -1.14 0.00 0.00 176.83 176.67 1c40 h LYS 16 N 0.76 0.00 -0.01 3.45 1.57 -1.45 -3.24 116.57 117.66 1c40 h LYS 16 Ca 0.09 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.87 1c40 h LYS 16 Cb 0.84 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.15 1c40 h LYS 16 CO 0.07 0.27 -0.40 0.44 -0.57 0.00 0.00 179.45 179.26 1c40 n ILE 17 N -3.46 0.00 -0.02 1.86 -6.64 -1.11 -4.42 119.36 105.57 1c40 n ILE 17 Ca -0.00 -0.30 0.06 0.00 -1.77 0.00 0.00 62.75 60.74 1c40 n ILE 17 Cb 0.44 1.14 0.45 0.00 -1.44 0.00 0.00 39.64 40.24 1c40 n ILE 17 CO 0.00 0.00 0.00 0.28 -1.77 0.00 0.00 176.55 175.06 1c40 h SER 18 N 1.36 0.44 -0.08 7.28 0.02 -1.29 -1.88 113.55 119.38 1c40 h SER 18 Ca 0.00 -0.01 -0.04 0.00 -0.84 0.00 0.00 61.79 60.90 1c40 h SER 18 Cb 0.49 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 62.91 1c40 h SER 18 CO 0.00 0.30 -0.04 1.23 -1.14 0.00 0.00 176.83 177.18 1c40 h GLY 19 N 0.51 0.33 -4.11 -3.77 0.00 -1.77 -3.26 103.07 91.00 1c40 h GLY 19 Ca 0.18 -0.18 -0.59 0.00 0.00 0.00 0.00 47.33 46.73 1c40 h GLY 19 CO -0.04 0.17 -0.45 1.42 0.00 0.00 0.00 176.54 177.64 1c40 n HIS 20 N -4.32 3.03 -0.29 5.60 8.25 -0.71 -4.86 115.22 121.92 1c40 n HIS 20 Ca 0.00 -2.61 0.06 0.00 -0.26 0.00 0.00 57.72 54.91 1c40 n HIS 20 Cb 0.22 -0.45 0.21 0.00 1.12 0.00 0.00 29.99 31.09 1c40 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1c40 h ALA 21 N 2.34 1.23 0.03 -1.41 0.00 -1.59 -0.44 119.26 119.42 1c40 h ALA 21 Ca 0.39 0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.37 1c40 h ALA 21 Cb 1.15 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.90 1c40 h ALA 21 CO 0.94 -0.05 -0.01 1.49 0.00 0.00 0.00 179.25 181.61 1c40 h GLU 22 N 0.65 -0.04 0.47 0.00 4.81 -1.86 -0.93 114.58 117.69 1c40 h GLU 22 Ca 0.44 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.66 1c40 h GLU 22 Cb 0.58 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.95 1c40 h GLU 22 CO -0.33 0.40 -0.34 1.49 -0.73 0.00 0.00 179.01 179.49 1c40 h GLU 23 N -0.49 -0.77 -0.47 1.92 4.81 -1.83 0.30 114.58 118.05 1c40 h GLU 23 Ca -0.00 0.05 -0.05 0.00 -0.13 0.00 0.00 59.36 59.23 1c40 h GLU 23 Cb 0.45 0.18 -0.02 0.00 0.63 0.00 0.00 28.75 29.99 1c40 h GLU 23 CO 0.01 -0.51 0.07 1.88 -0.73 0.00 0.00 179.01 179.73 1c40 h TYR 24 N -0.80 0.76 -0.73 0.92 0.05 -1.19 -1.82 116.97 114.16 1c40 h TYR 24 Ca -0.05 -0.08 -0.07 0.00 0.05 0.00 0.00 58.73 58.59 1c40 h TYR 24 Cb 0.68 -0.22 -0.03 0.00 1.01 0.00 0.00 36.73 38.17 1c40 h TYR 24 CO -0.14 0.67 0.20 0.78 -1.05 0.00 0.00 178.16 178.62 1c40 h GLY 25 N 0.93 1.24 0.72 3.88 0.00 -0.93 -0.46 103.07 108.45 1c40 h GLY 25 Ca 0.15 -0.77 -0.04 0.00 0.00 0.00 0.00 47.33 46.68 1c40 h GLY 25 CO 0.00 0.71 -0.06 0.00 0.00 0.00 0.00 176.54 177.20 1c40 h ALA 26 N 1.10 0.17 -0.88 3.60 0.00 -0.64 -2.55 119.26 120.06 1c40 h ALA 26 Ca 0.23 -0.26 0.02 0.00 0.00 0.00 0.00 54.91 54.90 1c40 h ALA 26 Cb 0.35 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.05 1c40 h ALA 26 CO -0.00 -0.04 0.58 1.49 0.00 0.00 0.00 179.25 181.28 1c40 h GLU 27 N -0.09 1.10 -0.41 0.00 4.81 -1.20 -0.64 114.58 118.14 1c40 h GLU 27 Ca 0.03 -0.07 -0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1c40 h GLU 27 Cb 0.53 -0.25 -0.02 0.00 0.63 0.00 0.00 28.75 29.64 1c40 h GLU 27 CO 0.02 0.73 0.24 1.15 -0.73 0.00 0.00 179.01 180.42 1c40 h THR 28 N 1.13 1.14 -0.30 0.32 2.02 -1.01 -0.83 112.91 115.38 1c40 h THR 28 Ca 0.34 -0.33 -0.14 0.00 0.77 0.00 0.00 66.41 67.05 1c40 h THR 28 Cb -0.05 0.61 -0.01 0.00 -1.74 0.00 0.00 68.15 66.96 1c40 h THR 28 CO -0.09 0.14 -0.37 -0.07 0.37 0.00 0.00 175.52 175.50 1c40 h LEU 29 N 0.54 0.73 -0.43 2.58 3.38 -0.97 -1.69 115.31 119.46 1c40 h LEU 29 Ca 0.15 -0.32 -0.10 0.00 0.09 0.00 0.00 57.88 57.70 1c40 h LEU 29 Cb 0.01 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.55 1c40 h LEU 29 CO -0.03 1.03 -0.14 -0.33 0.09 0.00 0.00 178.44 179.06 1c40 h GLU 30 N 0.58 0.84 -0.37 1.13 5.08 -0.93 0.12 114.58 121.04 1c40 h GLU 30 Ca 0.06 -0.34 -0.09 0.00 -1.00 0.00 0.00 59.36 57.99 1c40 h GLU 30 Cb 0.89 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 30.09 1c40 h GLU 30 CO 0.08 0.97 -0.13 0.00 -1.00 0.00 0.00 179.01 178.93 1c40 h ARG 31 N 0.67 0.65 -0.20 2.33 3.08 -1.12 -0.64 114.38 119.14 1c40 h ARG 31 Ca 0.10 -0.21 -0.02 0.00 0.07 0.00 0.00 59.98 59.92 1c40 h ARG 31 Cb 0.68 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.66 1c40 h ARG 31 CO 0.05 0.76 0.04 1.98 -1.07 0.00 0.00 179.97 181.73 1c40 h MET 32 N 0.59 0.34 0.00 0.04 4.05 -0.88 0.00 114.93 119.07 1c40 h MET 32 Ca 0.10 -0.09 -0.03 0.00 -0.28 0.00 0.00 59.70 59.41 1c40 h MET 32 Cb 0.57 -0.04 -0.00 0.00 -0.80 0.00 0.00 31.60 31.32 1c40 h MET 32 CO 0.04 0.48 -0.13 0.74 0.23 0.00 0.00 176.91 178.27 1c40 h PHE 33 N 0.14 0.00 0.08 1.39 0.04 -0.52 -0.51 116.94 117.55 1c40 h PHE 33 Ca 0.06 0.00 -0.25 0.00 2.80 0.00 0.00 57.97 60.58 1c40 h PHE 33 Cb 0.30 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.44 1c40 h PHE 33 CO 0.02 0.13 -1.32 1.15 -0.60 0.00 0.00 178.31 177.68 1c40 h THR 34 N 0.00 1.03 0.00 -1.55 2.02 -0.79 -3.26 112.91 110.36 1c40 h THR 34 Ca -0.00 -2.34 0.00 0.00 0.77 0.00 0.00 66.41 64.84 1c40 h THR 34 Cb 0.34 2.64 0.00 0.00 -1.74 0.00 0.00 68.15 69.39 1c40 h THR 34 CO 0.02 0.63 -0.41 0.00 0.37 0.00 0.00 175.52 176.12 1c40 h ALA 35 N -0.13 0.75 -2.02 6.16 0.00 -1.00 -3.38 119.26 119.64 1c40 h ALA 35 Ca -0.30 0.00 -0.56 0.00 0.00 0.00 0.00 54.91 54.05 1c40 h ALA 35 Cb 1.63 0.00 -0.39 0.00 0.00 0.00 0.00 17.79 19.02 1c40 h ALA 35 CO -0.00 0.00 -1.07 0.66 0.00 0.00 0.00 179.25 178.84 1c40 n TYR 36 N -2.44 0.10 -0.36 0.00 4.02 -0.20 -4.98 117.16 113.29 1c40 n TYR 36 Ca 0.03 -3.64 0.27 0.00 -0.01 0.00 0.00 57.90 54.55 1c40 n TYR 36 Cb 0.47 -0.38 0.53 0.00 -0.02 0.00 0.00 39.34 39.94 1c40 n TYR 36 CO 0.00 0.00 0.00 -1.35 -1.01 0.00 0.00 176.86 174.50 1c40 h PRO 37 N 3.91 0.29 -0.48 -0.72 0.11 -1.72 -0.45 132.00 132.94 1c40 h PRO 37 Ca 0.09 -0.02 0.14 0.00 0.11 0.00 0.00 66.00 66.32 1c40 h PRO 37 Cb 0.86 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 31.89 1c40 h PRO 37 CO 0.50 0.19 0.57 -0.56 -0.21 0.00 0.00 178.00 178.49 1c40 h GLN 38 N 0.30 0.00 0.00 1.05 -0.00 -1.92 0.23 115.11 114.77 1c40 h GLN 38 Ca 0.71 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.36 1c40 h GLN 38 Cb 1.84 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 29.32 1c40 h GLN 38 CO -0.45 0.00 0.00 1.79 -0.00 0.00 0.00 178.83 180.17 1c40 h THR 39 N 0.00 0.00 0.00 1.86 1.35 -1.40 -2.98 112.91 111.74 1c40 h THR 39 Ca 0.23 -0.49 0.00 0.00 -0.55 0.00 0.00 66.41 65.59 1c40 h THR 39 Cb 1.36 1.47 0.00 0.00 -1.73 0.00 0.00 68.15 69.25 1c40 h THR 39 CO -0.00 0.00 0.00 0.11 -0.25 0.00 0.00 175.52 175.38 1c40 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -0.73 -2.58 116.57 119.55 1c40 h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1c40 h LYS 40 Cb 0.51 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.82 1c40 h LYS 40 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 179.45 179.13 1c40 n THR 41 N -2.96 1.10 1.05 -0.16 -2.24 -1.13 -1.43 114.28 108.51 1c40 n THR 41 Ca -0.01 0.30 0.12 0.00 -2.27 0.00 0.00 64.05 62.18 1c40 n THR 41 Cb 0.15 -1.13 0.20 0.00 -2.10 0.00 0.00 70.33 67.45 1c40 n THR 41 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1c40 n TYR 42 N -1.69 0.00 -2.76 4.78 4.01 -0.97 -4.37 117.16 116.16 1c40 n TYR 42 Ca 0.03 0.00 -0.23 0.00 -0.16 0.00 0.00 57.90 57.53 1c40 n TYR 42 Cb 0.15 -0.17 -0.01 0.00 -0.31 0.00 0.00 39.34 39.00 1c40 n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1c40 n PHE 43 N -1.28 2.88 0.26 -0.72 3.01 -0.51 -4.86 117.46 116.23 1c40 n PHE 43 Ca 0.07 -3.47 0.11 0.00 1.01 0.00 0.00 57.45 55.17 1c40 n PHE 43 Cb 0.34 -0.31 0.69 0.00 -0.01 0.00 0.00 39.48 40.19 1c40 n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1c40 h PRO 44 N 2.84 0.00 0.00 -1.08 0.13 -1.76 -2.12 132.00 130.00 1c40 h PRO 44 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1c40 h PRO 44 Cb 0.82 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.95 1c40 h PRO 44 CO 0.74 0.12 -0.10 -2.39 -0.23 0.00 0.00 178.00 176.15 1c40 n HIS 45 N -3.82 0.13 -3.08 1.56 1.44 -1.26 -4.88 115.22 105.30 1c40 n HIS 45 Ca -0.02 0.04 -0.30 0.00 -2.01 0.00 0.00 57.72 55.43 1c40 n HIS 45 Cb 0.22 -0.52 -0.03 0.00 0.12 0.00 0.00 29.99 29.78 1c40 n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1c40 s PHE 46 N -3.02 3.47 -0.53 -1.40 0.40 -0.80 -5.02 117.98 111.08 1c40 s PHE 46 Ca 0.13 0.87 -0.20 0.00 -0.60 0.00 0.00 56.93 57.13 1c40 s PHE 46 Cb 0.18 -2.30 0.06 0.00 0.51 0.00 0.00 43.02 41.47 1c40 s PHE 46 CO 0.57 0.02 0.69 0.34 0.70 0.00 0.00 175.22 177.54 1c40 s ASP 47 N -3.13 6.23 -0.01 1.36 2.15 -1.26 -4.91 116.67 117.10 1c40 s ASP 47 Ca 0.48 -0.88 0.03 0.00 0.43 0.00 0.00 52.55 52.60 1c40 s ASP 47 Cb -0.10 -2.32 0.09 0.00 -0.30 0.00 0.00 42.92 40.29 1c40 s ASP 47 CO 0.30 -0.98 0.92 0.18 -0.17 0.00 0.00 175.17 175.43 1c40 n LEU 48 N 6.43 0.90 -4.76 -1.34 7.99 -1.26 -4.63 117.00 120.33 1c40 n LEU 48 Ca -0.05 -0.45 -0.41 0.00 -0.01 0.00 0.00 56.01 55.09 1c40 n LEU 48 Cb 0.45 -0.23 -0.03 0.00 -0.11 0.00 0.00 43.42 43.51 1c40 n LEU 48 CO 0.56 0.19 0.91 -1.10 -1.51 0.00 0.00 177.39 176.44 1c40 s GLN 49 N -1.64 4.47 -0.04 3.23 -0.21 -1.26 -4.90 119.66 119.30 1c40 s GLN 49 Ca 0.07 2.02 -0.36 0.00 0.02 0.00 0.00 55.36 57.10 1c40 s GLN 49 Cb 0.04 -3.15 -0.14 0.00 1.00 0.00 0.00 33.01 30.76 1c40 s GLN 49 CO 0.03 -0.06 1.65 0.72 -2.12 0.00 0.00 175.29 175.51 1c40 n HIS 50 N 1.44 2.05 -0.04 0.91 8.25 -1.26 -0.97 115.22 125.59 1c40 n HIS 50 Ca 0.01 0.35 0.00 0.00 -0.26 0.00 0.00 57.72 57.83 1c40 n HIS 50 Cb 0.43 -2.50 0.00 0.00 1.12 0.00 0.00 29.99 29.04 1c40 n HIS 50 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1c40 n GLY 51 N 3.67 0.69 3.64 -1.41 0.00 -1.26 -5.04 105.19 105.48 1c40 n GLY 51 Ca 0.21 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.79 1c40 n GLY 51 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1c40 n SER 52 N 0.00 2.07 0.03 1.61 3.41 -0.14 -4.83 113.62 115.76 1c40 n SER 52 Ca 0.00 1.18 0.12 0.00 -0.26 0.00 0.00 58.87 59.91 1c40 n SER 52 Cb 0.00 -1.38 0.56 0.00 -0.26 0.00 0.00 64.21 63.14 1c40 n SER 52 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1c40 h ALA 53 N 2.62 2.08 -0.48 7.33 0.00 -1.90 -1.74 119.26 127.18 1c40 h ALA 53 Ca -0.43 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.42 1c40 h ALA 53 Cb 1.31 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.03 1c40 h ALA 53 CO 0.64 -0.17 0.13 1.96 0.00 0.00 0.00 179.25 181.81 1c40 h GLN 54 N 0.24 0.76 -0.33 0.00 4.20 -1.89 -1.09 115.11 117.01 1c40 h GLN 54 Ca 0.19 -0.18 -0.11 0.00 0.06 0.00 0.00 58.65 58.62 1c40 h GLN 54 Cb 0.44 -0.10 -0.01 0.00 0.30 0.00 0.00 27.48 28.11 1c40 h GLN 54 CO -0.04 0.73 -0.24 0.82 -0.67 0.00 0.00 178.83 179.44 1c40 h ILE 55 N 0.64 1.27 -0.50 2.54 2.04 -1.59 -0.39 117.51 121.53 1c40 h ILE 55 Ca 0.15 -1.32 -0.13 0.00 1.00 0.00 0.00 64.86 64.57 1c40 h ILE 55 Cb 0.31 1.28 -0.01 0.00 -0.74 0.00 0.00 36.82 37.65 1c40 h ILE 55 CO -0.00 0.43 -0.18 0.11 0.00 0.00 0.00 178.15 178.51 1c40 h LYS 56 N 0.57 1.00 -0.24 2.37 1.57 -1.26 0.21 116.57 120.78 1c40 h LYS 56 Ca 0.08 -0.41 -0.08 0.00 -1.87 0.00 0.00 60.65 58.36 1c40 h LYS 56 Cb 0.71 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.98 1c40 h LYS 56 CO 0.05 1.09 -0.18 0.00 -0.57 0.00 0.00 179.45 179.85 1c40 h ALA 57 N 0.88 0.35 -0.26 3.86 0.00 -1.04 -2.32 119.26 120.72 1c40 h ALA 57 Ca 0.12 -0.34 -0.14 0.00 0.00 0.00 0.00 54.91 54.55 1c40 h ALA 57 Cb 0.76 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.47 1c40 h ALA 57 CO 0.06 0.26 -0.38 1.25 0.00 0.00 0.00 179.25 180.44 1c40 h HIS 58 N 0.25 0.87 -0.80 0.00 -0.00 -1.03 -2.53 115.15 111.91 1c40 h HIS 58 Ca 0.05 -0.29 0.10 0.00 -0.00 0.00 0.00 60.37 60.23 1c40 h HIS 58 Cb 0.71 -0.17 -0.06 0.00 -0.00 0.00 0.00 27.41 27.89 1c40 h HIS 58 CO 0.07 1.06 0.52 0.78 -0.00 0.00 0.00 177.93 180.36 1c40 h GLY 59 N 0.44 1.03 0.78 5.26 0.00 -0.59 -0.30 103.07 109.69 1c40 h GLY 59 Ca 0.03 -0.29 -0.00 0.00 0.00 0.00 0.00 47.33 47.06 1c40 h GLY 59 CO 0.09 0.16 -0.02 1.70 0.00 0.00 0.00 176.54 178.47 1c40 h LYS 60 N 0.71 -0.05 -0.83 4.80 3.64 -1.24 -2.62 116.57 120.99 1c40 h LYS 60 Ca 0.37 0.00 0.07 0.00 -1.27 0.00 0.00 60.65 59.83 1c40 h LYS 60 Cb 0.48 0.01 -0.07 0.00 -0.41 0.00 0.00 32.23 32.25 1c40 h LYS 60 CO -0.14 0.18 0.49 0.87 -2.27 0.00 0.00 179.45 178.58 1c40 h LYS 61 N -0.27 0.85 -0.55 1.90 1.57 -0.83 -2.08 116.57 117.16 1c40 h LYS 61 Ca -0.01 -0.05 0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1c40 h LYS 61 Cb 0.25 -0.19 -0.03 0.00 0.08 0.00 0.00 32.23 32.34 1c40 h LYS 61 CO 0.01 0.56 0.36 0.28 -0.57 0.00 0.00 179.45 180.09 1c40 h VAL 62 N 0.87 1.14 -0.14 0.50 2.07 -0.97 -1.30 116.25 118.41 1c40 h VAL 62 Ca 0.38 -0.25 -0.13 0.00 0.82 0.00 0.00 66.70 67.51 1c40 h VAL 62 Cb 0.25 0.33 -0.01 0.00 -1.52 0.00 0.00 31.29 30.34 1c40 h VAL 62 CO -0.20 0.14 -0.46 0.58 0.02 0.00 0.00 177.57 177.64 1c40 h VAL 63 N 0.74 1.33 -0.37 2.57 2.07 -1.17 -2.35 116.25 119.06 1c40 h VAL 63 Ca 0.20 -1.66 -0.01 0.00 0.82 0.00 0.00 66.70 66.05 1c40 h VAL 63 Cb -0.08 1.73 -0.02 0.00 -1.52 0.00 0.00 31.29 31.40 1c40 h VAL 63 CO -0.05 0.51 0.21 0.00 0.02 0.00 0.00 177.57 178.26 1c40 h ALA 64 N 1.22 0.48 -0.66 1.67 0.00 -0.99 0.11 119.26 121.08 1c40 h ALA 64 Ca 0.02 -0.08 0.01 0.00 0.00 0.00 0.00 54.91 54.86 1c40 h ALA 64 Cb 0.93 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.54 1c40 h ALA 64 CO 0.08 0.00 0.44 0.00 0.00 0.00 0.00 179.25 179.77 1c40 h ALA 65 N 1.07 1.54 -0.18 0.00 0.00 -1.09 0.14 119.26 120.73 1c40 h ALA 65 Ca 0.13 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1c40 h ALA 65 Cb 0.05 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1c40 h ALA 65 CO -0.02 0.43 0.02 -0.07 0.00 0.00 0.00 179.25 179.61 1c40 h LEU 66 N 0.89 0.29 -0.54 0.00 3.38 -0.75 -1.71 115.31 116.87 1c40 h LEU 66 Ca 0.24 -0.27 0.05 0.00 0.09 0.00 0.00 57.88 57.99 1c40 h LEU 66 Cb -0.09 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 40.54 1c40 h LEU 66 CO -0.05 0.49 0.28 0.58 0.09 0.00 0.00 178.44 179.82 1c40 h VAL 67 N 0.08 0.96 -0.92 1.22 2.07 -0.07 -0.36 116.25 119.22 1c40 h VAL 67 Ca 0.05 -0.18 0.10 0.00 0.82 0.00 0.00 66.70 67.49 1c40 h VAL 67 Cb 0.32 0.38 -0.07 0.00 -1.52 0.00 0.00 31.29 30.40 1c40 h VAL 67 CO 0.00 0.10 0.59 -0.08 0.02 0.00 0.00 177.57 178.21 1c40 h GLU 68 N 0.54 0.90 0.00 1.57 4.57 -0.54 -0.62 114.58 121.00 1c40 h GLU 68 Ca 0.24 -0.05 -0.10 0.00 -1.18 0.00 0.00 59.36 58.26 1c40 h GLU 68 Cb 0.14 -0.20 -0.01 0.00 -0.16 0.00 0.00 28.75 28.51 1c40 h GLU 68 CO -0.16 0.59 -0.50 0.00 -1.18 0.00 0.00 179.01 177.77 1c40 h ALA 69 N 1.54 1.02 -0.32 2.92 0.00 -0.17 -2.97 119.26 121.29 1c40 h ALA 69 Ca 0.43 -0.45 -0.10 0.00 0.00 0.00 0.00 54.91 54.79 1c40 h ALA 69 Cb 0.41 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1c40 h ALA 69 CO -0.19 0.62 -0.19 0.28 0.00 0.00 0.00 179.25 179.76 1c40 h VAL 70 N 0.00 1.29 0.00 0.00 2.07 -0.04 -2.11 116.25 117.46 1c40 h VAL 70 Ca -0.00 -1.32 0.00 0.00 0.82 0.00 0.00 66.70 66.19 1c40 h VAL 70 Cb 0.97 1.45 0.00 0.00 -1.52 0.00 0.00 31.29 32.19 1c40 h VAL 70 CO 0.06 0.43 0.00 0.59 0.02 0.00 0.00 177.57 178.67 1c40 n ASN 71 N -4.32 0.69 -2.28 0.57 3.02 -0.87 -2.16 115.26 109.90 1c40 n ASN 71 Ca -0.03 0.69 -0.09 0.00 -0.03 0.00 0.00 54.58 55.12 1c40 n ASN 71 Cb 0.41 -0.83 0.05 0.00 -0.61 0.00 0.00 39.78 38.80 1c40 n ASN 71 CO 0.00 0.00 0.00 1.41 -2.62 0.00 0.00 177.26 176.05 1c40 n HIS 72 N -2.28 1.69 0.23 3.10 8.25 -1.13 -4.86 115.22 120.22 1c40 n HIS 72 Ca 0.01 -2.02 0.14 0.00 -0.26 0.00 0.00 57.72 55.59 1c40 n HIS 72 Cb 0.20 -0.27 0.73 0.00 1.12 0.00 0.00 29.99 31.77 1c40 n HIS 72 CO 0.00 0.00 0.00 0.97 0.64 0.00 0.00 176.34 177.95 1c40 h ILE 73 N 4.05 0.00 0.00 1.59 2.10 -0.87 -0.04 117.51 124.35 1c40 h ILE 73 Ca 0.07 0.00 0.00 0.00 1.08 0.00 0.00 64.86 66.01 1c40 h ILE 73 Cb 1.41 0.59 0.00 0.00 -1.09 0.00 0.00 36.82 37.73 1c40 h ILE 73 CO 0.40 0.00 -0.33 0.44 -1.08 0.00 0.00 178.15 177.57 1c40 h ASP 74 N 0.00 0.00 -1.13 2.19 3.32 -1.86 -3.38 116.42 115.56 1c40 h ASP 74 Ca 0.00 -0.03 -0.41 0.00 0.02 0.00 0.00 57.03 56.61 1c40 h ASP 74 Cb 0.20 0.00 -0.28 0.00 0.22 0.00 0.00 39.33 39.47 1c40 h ASP 74 CO 0.00 0.01 -0.84 -0.67 -1.72 0.00 0.00 179.24 176.02 1c40 n ASP 75 N -2.74 -1.18 0.24 6.45 2.03 -0.06 -4.97 116.55 116.32 1c40 n ASP 75 Ca 0.03 -2.96 0.07 0.00 0.52 0.00 0.00 54.79 52.46 1c40 n ASP 75 Cb 0.51 0.44 0.58 0.00 -0.72 0.00 0.00 41.12 41.93 1c40 n ASP 75 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 1c40 h ILE 76 N 2.44 0.98 -0.20 5.18 2.04 -1.67 -2.30 117.51 124.00 1c40 h ILE 76 Ca -0.03 -0.50 -0.08 0.00 1.00 0.00 0.00 64.86 65.25 1c40 h ILE 76 Cb 0.95 1.28 -0.01 0.00 -0.74 0.00 0.00 36.82 38.29 1c40 h ILE 76 CO 0.40 0.14 -0.24 0.00 0.00 0.00 0.00 178.15 178.45 1c40 h ALA 77 N 1.86 1.22 0.22 1.87 0.00 -1.93 -2.36 119.26 120.15 1c40 h ALA 77 Ca -0.00 -0.32 -0.33 0.00 0.00 0.00 0.00 54.91 54.26 1c40 h ALA 77 Cb 0.27 -0.11 0.03 0.00 0.00 0.00 0.00 17.79 17.98 1c40 h ALA 77 CO 0.02 0.51 -1.48 0.78 0.00 0.00 0.00 179.25 179.07 1c40 h GLY 78 N 0.99 0.54 2.00 0.00 0.00 -1.80 -2.58 103.07 102.23 1c40 h GLY 78 Ca 0.05 -1.39 -0.03 0.00 0.00 0.00 0.00 47.33 45.96 1c40 h GLY 78 CO 0.04 1.22 -0.13 0.00 0.00 0.00 0.00 176.54 177.67 1c40 h ALA 79 N 0.23 1.23 -0.02 3.60 0.00 -1.40 -3.14 119.26 119.76 1c40 h ALA 79 Ca -0.25 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.54 1c40 h ALA 79 Cb 2.13 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.90 1c40 h ALA 79 CO 0.25 0.16 0.00 1.28 0.00 0.00 0.00 179.25 180.94 1c40 n LEU 80 N -3.58 2.31 -0.22 0.00 4.77 -0.90 -4.80 117.00 114.58 1c40 n LEU 80 Ca -0.01 -2.63 0.28 0.00 -0.03 0.00 0.00 56.01 53.61 1c40 n LEU 80 Cb 0.27 -0.26 0.68 0.00 -2.33 0.00 0.00 43.42 41.77 1c40 n LEU 80 CO 0.30 0.63 1.26 -1.28 -1.33 0.00 0.00 177.39 176.97 1c40 h SER 81 N 0.15 0.10 0.19 -1.43 0.87 -1.40 -0.51 113.55 111.52 1c40 h SER 81 Ca 0.00 0.01 -0.27 0.00 -1.23 0.00 0.00 61.79 60.31 1c40 h SER 81 Cb 0.82 -0.00 0.02 0.00 -0.44 0.00 0.00 62.40 62.79 1c40 h SER 81 CO 0.01 0.03 -1.10 0.50 -0.53 0.00 0.00 176.83 175.75 1c40 h LYS 82 N 0.10 0.56 0.00 2.24 3.11 -1.87 -3.08 116.57 117.64 1c40 h LYS 82 Ca 0.47 -0.67 -0.08 0.00 -2.81 0.00 0.00 60.65 57.56 1c40 h LYS 82 Cb 1.70 0.21 -0.01 0.00 -1.00 0.00 0.00 32.23 33.12 1c40 h LYS 82 CO -0.06 1.27 -0.38 -0.07 -2.81 0.00 0.00 179.45 177.41 1c40 h LEU 83 N 0.29 0.00 -0.47 5.20 -0.00 -1.51 -2.63 115.31 116.19 1c40 h LEU 83 Ca -0.14 0.00 -0.09 0.00 -0.00 0.00 0.00 57.88 57.65 1c40 h LEU 83 Cb 1.76 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 42.40 1c40 h LEU 83 CO 0.20 0.38 -0.06 -1.28 -0.00 0.00 0.00 178.44 177.68 1c40 h SER 84 N 0.00 0.87 -0.40 -0.43 0.87 -1.21 -1.46 113.55 111.79 1c40 h SER 84 Ca -0.00 -0.34 -0.10 0.00 -1.23 0.00 0.00 61.79 60.12 1c40 h SER 84 Cb 0.74 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 62.45 1c40 h SER 84 CO 0.05 1.01 -0.13 0.78 -0.53 0.00 0.00 176.83 178.00 1c40 h ASN 85 N 0.73 0.81 0.18 6.23 2.35 -1.43 -1.50 115.58 122.94 1c40 h ASN 85 Ca 0.13 -0.38 0.01 0.00 -0.55 0.00 0.00 56.30 55.51 1c40 h ASN 85 Cb 0.59 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 38.71 1c40 h ASN 85 CO 0.04 1.00 -0.27 0.25 -1.65 0.00 0.00 177.43 176.80 1c40 h LEU 86 N 0.61 -0.74 -0.27 1.61 5.85 -1.30 0.77 115.31 121.84 1c40 h LEU 86 Ca 0.10 0.08 -0.14 0.00 0.84 0.00 0.00 57.88 58.76 1c40 h LEU 86 Cb 0.67 0.27 -0.00 0.00 0.37 0.00 0.00 40.66 41.97 1c40 h LEU 86 CO 0.05 -0.37 -0.37 0.45 -0.34 0.00 0.00 178.44 177.86 1c40 h HIS 87 N -0.51 0.89 0.13 1.25 3.86 -1.28 0.25 115.15 119.75 1c40 h HIS 87 Ca 0.02 -0.29 -0.29 0.00 -1.16 0.00 0.00 60.37 58.64 1c40 h HIS 87 Cb 0.51 -0.18 0.00 0.00 1.06 0.00 0.00 27.41 28.80 1c40 h HIS 87 CO -0.22 1.07 -1.47 0.00 0.86 0.00 0.00 177.93 178.17 1c40 h ALA 88 N 0.68 0.16 0.00 2.45 0.00 -1.29 -1.05 119.26 120.20 1c40 h ALA 88 Ca 0.03 -1.08 -0.05 0.00 0.00 0.00 0.00 54.91 53.81 1c40 h ALA 88 Cb 0.96 0.46 -0.01 0.00 0.00 0.00 0.00 17.79 19.20 1c40 h ALA 88 CO 0.09 0.85 -0.43 1.96 0.00 0.00 0.00 179.25 181.72 1c40 h GLN 89 N -0.21 0.00 0.15 0.00 1.08 -1.00 -3.31 115.11 111.81 1c40 h GLN 89 Ca -0.31 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 56.89 1c40 h GLN 89 Cb 1.84 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 29.27 1c40 h GLN 89 CO 0.09 0.37 -0.07 -0.22 -0.95 0.00 0.00 178.83 178.05 1c40 h LYS 90 N -1.00 -0.19 0.00 1.46 3.64 -1.15 -3.38 116.57 115.94 1c40 h LYS 90 Ca -0.07 0.01 -0.09 0.00 -1.27 0.00 0.00 60.65 59.23 1c40 h LYS 90 Cb 0.60 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.45 1c40 h LYS 90 CO -0.04 -0.12 -0.44 -0.07 -2.27 0.00 0.00 179.45 176.50 1c40 h LEU 91 N -1.05 0.00 -1.61 5.20 3.38 -0.65 -3.48 115.31 117.09 1c40 h LEU 91 Ca -0.02 0.00 -0.44 0.00 0.09 0.00 0.00 57.88 57.50 1c40 h LEU 91 Cb 0.16 0.00 0.01 0.00 0.09 0.00 0.00 40.66 40.92 1c40 h LEU 91 CO 0.03 0.44 -0.82 0.54 0.09 0.00 0.00 178.44 178.72 1c40 n ARG 92 N -3.62 -4.79 -2.11 1.13 1.74 -0.48 -4.90 116.66 103.63 1c40 n ARG 92 Ca -0.01 0.58 -0.42 0.00 -0.77 0.00 0.00 57.85 57.23 1c40 n ARG 92 Cb 0.53 -5.15 -0.03 0.00 -1.02 0.00 0.00 32.46 26.80 1c40 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1c40 s VAL 93 N -3.63 3.54 0.08 1.55 1.01 -0.72 -4.94 120.40 117.30 1c40 s VAL 93 Ca 0.16 0.87 -0.33 0.00 0.00 0.00 0.00 61.98 62.67 1c40 s VAL 93 Cb -0.08 -3.56 -0.13 0.00 0.00 0.00 0.00 36.38 32.61 1c40 s VAL 93 CO 0.83 -0.03 1.71 -0.67 0.00 0.00 0.00 175.10 176.94 1c40 n ASP 94 N 5.94 3.37 -0.15 3.32 -0.08 -1.26 -4.84 116.55 122.85 1c40 n ASP 94 Ca 0.15 1.04 0.28 0.00 -1.51 0.00 0.00 54.79 54.74 1c40 n ASP 94 Cb 0.43 -1.43 0.72 0.00 2.34 0.00 0.00 41.12 43.17 1c40 n ASP 94 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 1c40 h PRO 95 N 7.31 0.00 0.00 -0.67 0.13 -1.99 -1.42 132.00 135.36 1c40 h PRO 95 Ca -0.46 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.65 1c40 h PRO 95 Cb 1.25 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.38 1c40 h PRO 95 CO 0.92 0.00 -0.11 -0.24 -0.23 0.00 0.00 178.00 178.34 1c40 h VAL 96 N 0.00 0.77 0.00 1.56 3.04 -2.02 -2.45 116.25 117.15 1c40 h VAL 96 Ca 0.40 -0.42 -0.05 0.00 -1.01 0.00 0.00 66.70 65.62 1c40 h VAL 96 Cb 1.74 1.25 -0.01 0.00 -2.01 0.00 0.00 31.29 32.27 1c40 h VAL 96 CO -0.00 0.11 -0.22 0.78 -1.01 0.00 0.00 177.57 177.22 1c40 h ASN 97 N 0.00 0.00 0.28 3.17 2.35 -1.62 -2.61 115.58 117.15 1c40 h ASN 97 Ca -0.00 0.00 -0.10 0.00 -0.55 0.00 0.00 56.30 55.65 1c40 h ASN 97 Cb 0.24 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.60 1c40 h ASN 97 CO 0.01 0.22 -0.40 -0.26 -1.65 0.00 0.00 177.43 175.35 1c40 h PHE 98 N 0.00 0.20 -0.21 1.19 0.04 -1.61 -2.26 116.94 114.29 1c40 h PHE 98 Ca -0.00 -0.05 -0.14 0.00 2.80 0.00 0.00 57.97 60.57 1c40 h PHE 98 Cb 0.58 -0.05 -0.01 0.00 2.20 0.00 0.00 35.95 38.67 1c40 h PHE 98 CO 0.00 0.55 -0.47 0.87 -0.60 0.00 0.00 178.31 178.67 1c40 h LYS 99 N 0.15 0.54 -0.09 1.51 1.57 -1.60 -1.39 116.57 117.25 1c40 h LYS 99 Ca 0.01 -0.30 -0.00 0.00 -1.87 0.00 0.00 60.65 58.49 1c40 h LYS 99 Cb 0.78 0.02 -0.00 0.00 0.08 0.00 0.00 32.23 33.10 1c40 h LYS 99 CO 0.06 0.89 0.06 0.74 -0.57 0.00 0.00 179.45 180.63 1c40 h PHE 100 N 0.43 0.12 -0.43 -1.35 0.04 -1.44 -0.82 116.94 113.50 1c40 h PHE 100 Ca 0.03 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.78 1c40 h PHE 100 Cb 0.98 -0.04 -0.02 0.00 2.20 0.00 0.00 35.95 39.07 1c40 h PHE 100 CO 0.04 0.11 0.20 1.25 -0.60 0.00 0.00 178.31 179.31 1c40 h LEU 101 N 0.10 0.56 -1.34 1.54 5.85 -1.34 -1.92 115.31 118.76 1c40 h LEU 101 Ca 0.03 -0.13 -0.01 0.00 0.84 0.00 0.00 57.88 58.61 1c40 h LEU 101 Cb 0.03 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 40.89 1c40 h LEU 101 CO -0.01 0.54 0.28 1.23 -0.34 0.00 0.00 178.44 180.14 1c40 h GLY 102 N 0.55 0.77 0.86 3.75 0.00 -1.01 -1.16 103.07 106.83 1c40 h GLY 102 Ca 0.15 -0.34 -0.07 0.00 0.00 0.00 0.00 47.33 47.07 1c40 h GLY 102 CO -0.02 0.32 -0.11 0.84 0.00 0.00 0.00 176.54 177.57 1c40 h HIS 103 N 0.73 0.60 0.00 5.60 -0.00 -0.86 -2.26 115.15 118.96 1c40 h HIS 103 Ca 0.19 -0.15 -0.04 0.00 -0.00 0.00 0.00 60.37 60.37 1c40 h HIS 103 Cb 0.04 -0.14 -0.01 0.00 -0.00 0.00 0.00 27.41 27.30 1c40 h HIS 103 CO 0.00 0.78 -0.17 0.00 -0.00 0.00 0.00 177.93 178.54 1c40 h PHE 105 N 0.00 0.13 -0.69 0.00 3.57 -0.89 -2.34 116.94 116.72 1c40 h PHE 105 Ca -0.00 -0.04 0.10 0.00 3.53 0.00 0.00 57.97 61.56 1c40 h PHE 105 Cb 0.35 -0.03 -0.04 0.00 2.79 0.00 0.00 35.95 39.02 1c40 h PHE 105 CO 0.00 0.55 0.45 -0.07 -2.23 0.00 0.00 178.31 177.01 1c40 h LEU 106 N -0.33 0.49 -0.49 0.59 3.38 -0.95 -0.94 115.31 117.06 1c40 h LEU 106 Ca 0.01 0.01 -0.07 0.00 0.09 0.00 0.00 57.88 57.92 1c40 h LEU 106 Cb 0.52 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.17 1c40 h LEU 106 CO 0.01 0.29 0.02 0.58 0.09 0.00 0.00 178.44 179.43 1c40 h VAL 107 N 0.54 1.26 0.00 1.22 2.07 -1.20 -0.83 116.25 119.31 1c40 h VAL 107 Ca 0.32 -1.03 -0.11 0.00 0.82 0.00 0.00 66.70 66.69 1c40 h VAL 107 Cb 0.52 0.97 -0.02 0.00 -1.52 0.00 0.00 31.29 31.24 1c40 h VAL 107 CO -0.10 0.36 -0.52 -0.37 0.02 0.00 0.00 177.57 176.96 1c40 h VAL 108 N 0.71 1.32 0.00 2.57 -1.51 -0.63 -1.36 116.25 117.35 1c40 h VAL 108 Ca 0.14 -1.80 -0.19 0.00 -1.23 0.00 0.00 66.70 63.62 1c40 h VAL 108 Cb 0.48 1.98 -0.03 0.00 -2.13 0.00 0.00 31.29 31.60 1c40 h VAL 108 CO 0.02 0.51 -0.89 -0.37 -1.23 0.00 0.00 177.57 175.61 1c40 h VAL 109 N 0.00 1.58 -0.55 7.19 -1.51 -1.26 -1.86 116.25 119.84 1c40 h VAL 109 Ca -0.01 -3.09 -0.05 0.00 -1.23 0.00 0.00 66.70 62.33 1c40 h VAL 109 Cb 0.94 2.69 -0.03 0.00 -2.13 0.00 0.00 31.29 32.77 1c40 h VAL 109 CO 0.07 0.87 0.16 0.00 -1.23 0.00 0.00 177.57 177.43 1c40 h ALA 110 N 1.11 1.24 -0.12 5.19 0.00 -0.78 0.36 119.26 126.27 1c40 h ALA 110 Ca -0.01 -0.19 -0.13 0.00 0.00 0.00 0.00 54.91 54.58 1c40 h ALA 110 Cb 1.62 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 19.19 1c40 h ALA 110 CO 0.12 0.53 -0.44 0.82 0.00 0.00 0.00 179.25 180.28 1c40 h ILE 111 N 0.81 1.37 0.00 0.00 2.04 -1.11 -3.10 117.51 117.51 1c40 h ILE 111 Ca 0.18 -1.75 -0.18 0.00 1.00 0.00 0.00 64.86 64.10 1c40 h ILE 111 Cb 0.26 2.13 -0.03 0.00 -0.74 0.00 0.00 36.82 38.44 1c40 h ILE 111 CO -0.01 0.53 -1.46 1.41 0.00 0.00 0.00 178.15 178.62 1c40 n HIS 112 N -4.27 0.97 -3.19 1.37 8.25 -0.71 -4.58 115.22 113.06 1c40 n HIS 112 Ca -0.08 0.33 -0.21 0.00 -0.26 0.00 0.00 57.72 57.50 1c40 n HIS 112 Cb 0.57 -1.10 -0.05 0.00 1.12 0.00 0.00 29.99 30.53 1c40 n HIS 112 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1c40 n HIS 113 N -2.90 0.06 -0.05 4.41 8.25 0.13 -4.99 115.22 120.13 1c40 n HIS 113 Ca -0.11 -3.71 -0.08 0.00 -0.26 0.00 0.00 57.72 53.56 1c40 n HIS 113 Cb 0.86 -0.39 -0.02 0.00 1.12 0.00 0.00 29.99 31.56 1c40 n HIS 113 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1c40 h PRO 114 N 3.46 0.03 -0.12 -0.41 0.13 -1.59 -2.52 132.00 130.98 1c40 h PRO 114 Ca 0.09 -0.00 0.04 0.00 -0.87 0.00 0.00 66.00 65.25 1c40 h PRO 114 Cb 0.92 -0.01 -0.00 0.00 0.13 0.00 0.00 31.00 32.04 1c40 h PRO 114 CO 0.49 0.02 0.15 0.66 -0.23 0.00 0.00 178.00 179.09 1c40 h SER 115 N 0.03 0.00 1.35 1.44 4.64 -1.92 -0.76 113.55 118.32 1c40 h SER 115 Ca 0.11 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.34 1c40 h SER 115 Cb 0.15 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.23 1c40 h SER 115 CO -0.21 0.00 -0.68 0.00 -0.87 0.00 0.00 176.83 175.07 1c40 h ALA 116 N 1.82 0.70 -1.19 5.18 0.00 -1.83 -3.38 119.26 120.57 1c40 h ALA 116 Ca 0.06 -0.40 -0.77 0.00 0.00 0.00 0.00 54.91 53.80 1c40 h ALA 116 Cb 0.35 0.02 -0.18 0.00 0.00 0.00 0.00 17.79 17.98 1c40 h ALA 116 CO -0.00 0.50 1.71 -0.11 0.00 0.00 0.00 179.25 181.35 1c40 n LEU 117 N -3.06 6.51 -4.84 0.00 7.94 -0.29 -4.81 117.00 118.45 1c40 n LEU 117 Ca -0.00 -4.76 -0.29 0.00 -1.11 0.00 0.00 56.01 49.84 1c40 n LEU 117 Cb 0.70 -1.44 0.12 0.00 0.53 0.00 0.00 43.42 43.33 1c40 n LEU 117 CO 0.40 1.41 0.76 0.42 -1.11 0.00 0.00 177.39 179.26 1c40 s THR 118 N -0.25 1.99 0.15 1.96 -4.23 -1.26 -4.75 115.64 109.25 1c40 s THR 118 Ca 0.38 0.00 -0.19 0.00 -1.18 0.00 0.00 61.69 60.70 1c40 s THR 118 Cb 0.08 -2.87 0.04 0.00 1.34 0.00 0.00 72.50 71.09 1c40 s THR 118 CO 0.02 0.00 1.68 0.00 -0.54 0.00 0.00 174.62 175.79 1c40 h ALA 119 N -1.35 0.18 -0.62 3.99 0.00 -1.97 0.12 119.26 119.62 1c40 h ALA 119 Ca -0.48 0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.49 1c40 h ALA 119 Cb 1.32 0.25 -0.03 0.00 0.00 0.00 0.00 17.79 19.34 1c40 h ALA 119 CO 0.61 -0.47 0.16 0.93 0.00 0.00 0.00 179.25 180.48 1c40 h GLU 120 N -0.02 0.98 -0.70 0.00 5.08 -1.98 -1.12 114.58 116.82 1c40 h GLU 120 Ca 0.15 -0.23 -0.06 0.00 -1.00 0.00 0.00 59.36 58.22 1c40 h GLU 120 Cb 0.24 -0.13 -0.03 0.00 0.50 0.00 0.00 28.75 29.33 1c40 h GLU 120 CO -0.32 0.89 0.20 0.28 -1.00 0.00 0.00 179.01 179.06 1c40 h VAL 121 N 0.90 1.26 -0.43 3.13 2.07 -1.78 -1.18 116.25 120.21 1c40 h VAL 121 Ca 0.19 -0.91 0.07 0.00 0.82 0.00 0.00 66.70 66.88 1c40 h VAL 121 Cb 0.34 0.52 -0.06 0.00 -1.52 0.00 0.00 31.29 30.57 1c40 h VAL 121 CO -0.00 0.35 0.07 -0.74 0.02 0.00 0.00 177.57 177.27 1c40 h HIS 122 N 1.04 0.10 -0.20 1.57 -0.00 -0.31 0.61 115.15 117.96 1c40 h HIS 122 Ca 0.22 0.03 -0.00 0.00 -0.00 0.00 0.00 60.37 60.62 1c40 h HIS 122 Cb 0.32 0.02 -0.01 0.00 -0.00 0.00 0.00 27.41 27.75 1c40 h HIS 122 CO 0.03 -0.02 0.12 0.00 -0.00 0.00 0.00 177.93 178.05 1c40 h ALA 123 N 1.35 0.25 -0.35 5.26 0.00 -0.77 0.16 119.26 125.17 1c40 h ALA 123 Ca 0.21 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 55.08 1c40 h ALA 123 Cb 0.28 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 1c40 h ALA 123 CO -0.30 -0.23 0.22 0.77 0.00 0.00 0.00 179.25 179.72 1c40 h SER 124 N 0.23 0.38 0.17 0.00 0.02 -0.26 -0.88 113.55 113.21 1c40 h SER 124 Ca 0.07 -0.01 -0.05 0.00 -0.84 0.00 0.00 61.79 60.97 1c40 h SER 124 Cb 0.04 -0.09 -0.01 0.00 0.14 0.00 0.00 62.40 62.49 1c40 h SER 124 CO -0.01 0.27 -0.20 0.25 -1.14 0.00 0.00 176.83 176.00 1c40 h LEU 125 N 0.46 0.06 -0.22 5.07 5.85 0.48 -0.86 115.31 126.14 1c40 h LEU 125 Ca 0.13 -0.01 -0.16 0.00 0.84 0.00 0.00 57.88 58.68 1c40 h LEU 125 Cb -0.04 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 40.98 1c40 h LEU 125 CO -0.04 0.26 -0.48 -0.78 -0.34 0.00 0.00 178.44 177.06 1c40 h ASP 126 N 0.06 0.80 -0.23 1.25 3.58 -0.07 -1.77 116.42 120.04 1c40 h ASP 126 Ca 0.01 -0.56 -0.00 0.00 0.42 0.00 0.00 57.03 56.90 1c40 h ASP 126 Cb 0.39 -0.23 -0.01 0.00 1.72 0.00 0.00 39.33 41.20 1c40 h ASP 126 CO 0.03 1.21 0.14 0.11 -2.88 0.00 0.00 179.24 177.85 1c40 h LYS 127 N 0.43 0.31 -0.18 0.28 1.57 -0.57 -1.44 116.57 116.97 1c40 h LYS 127 Ca 0.00 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.79 1c40 h LYS 127 Cb 1.09 -0.07 -0.03 0.00 0.08 0.00 0.00 32.23 33.31 1c40 h LYS 127 CO 0.11 0.24 -0.01 0.35 -0.57 0.00 0.00 179.45 179.56 1c40 h PHE 128 N 0.29 -0.03 -0.44 -1.35 3.57 -1.13 -0.29 116.94 117.55 1c40 h PHE 128 Ca 0.08 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.57 1c40 h PHE 128 Cb 0.01 0.04 -0.02 0.00 2.79 0.00 0.00 35.95 38.77 1c40 h PHE 128 CO -0.05 -0.04 0.17 -0.07 -2.23 0.00 0.00 178.31 176.09 1c40 h LEU 129 N 0.04 0.57 -0.92 0.59 3.38 -1.18 -1.12 115.31 116.67 1c40 h LEU 129 Ca 0.08 -0.06 -0.11 0.00 0.09 0.00 0.00 57.88 57.88 1c40 h LEU 129 Cb 0.11 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 1c40 h LEU 129 CO -0.15 0.52 -0.51 0.00 0.09 0.00 0.00 178.44 178.39 1c40 h ALA 131 N 1.42 0.24 -0.73 0.00 0.00 0.09 -1.43 119.26 118.85 1c40 h ALA 131 Ca -0.00 -0.25 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 1c40 h ALA 131 Cb 0.92 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.61 1c40 h ALA 131 CO 0.07 0.02 0.44 0.28 0.00 0.00 0.00 179.25 180.06 1c40 h VAL 132 N 0.04 1.21 -0.75 0.00 2.07 -1.12 -1.65 116.25 116.05 1c40 h VAL 132 Ca 0.04 -0.47 -0.04 0.00 0.82 0.00 0.00 66.70 67.06 1c40 h VAL 132 Cb 0.50 0.20 -0.03 0.00 -1.52 0.00 0.00 31.29 30.43 1c40 h VAL 132 CO 0.02 0.22 0.33 1.23 0.02 0.00 0.00 177.57 179.38 1c40 h GLY 133 N 1.00 1.18 0.93 2.17 0.00 -1.21 -1.17 103.07 105.97 1c40 h GLY 133 Ca 0.26 -0.61 -0.03 0.00 0.00 0.00 0.00 47.33 46.96 1c40 h GLY 133 CO -0.05 0.57 0.13 -0.84 0.00 0.00 0.00 176.54 176.35 1c40 h THR 134 N 1.08 1.21 -0.57 4.70 2.02 -0.70 -2.86 112.91 117.78 1c40 h THR 134 Ca 0.26 -0.68 -0.08 0.00 0.77 0.00 0.00 66.41 66.68 1c40 h THR 134 Cb 0.16 0.94 -0.02 0.00 -1.74 0.00 0.00 68.15 67.49 1c40 h THR 134 CO -0.03 0.24 0.04 0.58 0.37 0.00 0.00 175.52 176.72 1c40 h VAL 135 N 0.47 1.25 0.00 3.16 2.07 -0.97 0.35 116.25 122.58 1c40 h VAL 135 Ca 0.12 -1.04 0.00 0.00 0.82 0.00 0.00 66.70 66.60 1c40 h VAL 135 Cb 0.24 0.77 0.00 0.00 -1.52 0.00 0.00 31.29 30.78 1c40 h VAL 135 CO -0.01 0.38 0.00 0.18 0.02 0.00 0.00 177.57 178.14 1c40 n LEU 136 N -4.21 0.00 -0.01 2.57 4.77 -0.47 -2.32 117.00 117.32 1c40 n LEU 136 Ca 0.03 0.40 0.02 0.00 -0.03 0.00 0.00 56.01 56.44 1c40 n LEU 136 Cb 0.31 -0.40 -0.02 0.00 -2.33 0.00 0.00 43.42 40.97 1c40 n LEU 136 CO 0.43 -0.06 0.02 0.35 -1.33 0.00 0.00 177.39 176.79 1c40 n THR 137 N -1.40 0.00 -0.26 -5.08 -2.24 -1.09 -3.45 114.28 100.75 1c40 n THR 137 Ca 0.09 -0.41 0.13 0.00 -2.27 0.00 0.00 64.05 61.59 1c40 n THR 137 Cb 0.25 1.01 0.25 0.00 -2.10 0.00 0.00 70.33 69.74 1c40 n THR 137 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1c40 n ALA 138 N -1.00 0.43 -0.25 6.98 0.00 0.12 -1.57 120.51 125.22 1c40 n ALA 138 Ca 0.01 0.82 0.02 0.00 0.00 0.00 0.00 53.44 54.29 1c40 n ALA 138 Cb 0.07 -0.62 0.09 0.00 0.00 0.00 0.00 19.45 18.99 1c40 n ALA 138 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 1c40 h LYS 139 N 0.00 0.01 -0.14 0.00 3.11 -1.85 -2.76 116.57 114.94 1c40 h LYS 139 Ca 0.49 -0.00 0.00 0.00 -2.81 0.00 0.00 60.65 58.33 1c40 h LYS 139 Cb 1.04 -0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.27 1c40 h LYS 139 CO -0.71 0.01 0.00 2.48 -2.81 0.00 0.00 179.45 178.42 1c40 n TYR 140 N -5.46 0.16 1.87 1.91 -0.00 -0.61 -5.10 117.16 109.94 1c40 n TYR 140 Ca 0.10 -0.10 0.15 0.00 -0.00 0.00 0.00 57.90 58.05 1c40 n TYR 140 Cb 0.39 -0.00 0.89 0.00 -0.00 0.00 0.00 39.34 40.61 1c40 n TYR 140 CO 0.00 0.00 0.00 2.89 -0.00 0.00 0.00 176.86 179.75