#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2rpa s ASP -4 N 0.00 0.49 -1.28 6.43 1.11 -1.26 -4.92 116.67 117.24 2rpa s ASP -4 Ca 0.00 0.24 -0.10 0.00 0.18 0.00 0.00 52.55 52.87 2rpa s ASP -4 Cb 0.00 0.90 0.10 0.00 1.07 0.00 0.00 42.92 44.99 2rpa s ASP -4 CO 0.00 -0.29 0.26 1.41 1.18 0.00 0.00 175.17 177.73 2rpa n HIS -3 N 5.35 -0.88 -3.50 4.23 8.25 -1.26 -4.83 115.22 122.59 2rpa n HIS -3 Ca -0.05 0.48 -0.42 0.00 -0.26 0.00 0.00 57.72 57.47 2rpa n HIS -3 Cb 0.50 -1.65 -0.05 0.00 1.12 0.00 0.00 29.99 29.91 2rpa n HIS -3 CO 0.00 0.00 0.00 1.41 0.64 0.00 0.00 176.34 178.39 2rpa s MET -2 N -5.85 3.18 -0.05 -0.41 0.00 -1.26 -5.05 119.30 109.86 2rpa s MET -2 Ca 0.36 -2.54 -0.24 0.00 0.00 0.00 0.00 55.69 53.27 2rpa s MET -2 Cb -0.21 -4.13 -0.04 0.00 0.00 0.00 0.00 34.83 30.45 2rpa s MET -2 CO 0.75 -1.24 0.73 0.99 0.00 0.00 0.00 175.02 176.24 2rpa s THR -1 N -0.01 5.01 -0.02 10.11 2.01 -1.26 -4.92 115.64 126.55 2rpa s THR -1 Ca 0.18 1.51 0.02 0.00 0.31 0.00 0.00 61.69 63.72 2rpa s THR -1 Cb -0.14 -4.07 -0.03 0.00 0.01 0.00 0.00 72.50 68.27 2rpa s THR -1 CO -0.07 0.25 0.02 0.23 -0.69 0.00 0.00 174.62 174.37 2rpa n MET 1 N 3.70 2.93 -3.57 4.92 2.81 -1.26 -5.10 117.12 121.55 2rpa n MET 1 Ca -0.01 -0.01 -0.06 0.00 -1.81 0.00 0.00 57.70 55.82 2rpa n MET 1 Cb 0.51 -1.07 -0.02 0.00 -0.71 0.00 0.00 33.22 31.94 2rpa n MET 1 CO 0.00 0.00 0.00 -1.12 1.51 0.00 0.00 175.97 176.36 2rpa s SER 2 N -3.13 -0.21 0.61 7.83 0.01 -1.26 -4.99 113.70 112.56 2rpa s SER 2 Ca -0.01 0.00 0.27 0.00 1.31 0.00 0.00 55.95 57.52 2rpa s SER 2 Cb 0.01 0.22 1.05 0.00 0.21 0.00 0.00 66.02 67.51 2rpa s SER 2 CO 0.11 -0.36 1.45 0.25 0.41 0.00 0.00 173.24 175.10 2rpa h LEU 3 N 2.00 0.00 -0.47 2.44 5.85 -1.98 0.63 115.31 123.77 2rpa h LEU 3 Ca -0.13 0.00 0.10 0.00 0.84 0.00 0.00 57.88 58.68 2rpa h LEU 3 Cb 1.19 0.00 -0.10 0.00 0.37 0.00 0.00 40.66 42.12 2rpa h LEU 3 CO 0.25 0.00 -0.20 1.56 -0.34 0.00 0.00 178.44 179.71 2rpa h GLN 4 N 0.00 -0.09 0.00 1.25 1.08 -1.98 0.60 115.11 115.96 2rpa h GLN 4 Ca 0.40 0.01 -0.00 0.00 -1.45 0.00 0.00 58.65 57.61 2rpa h GLN 4 Cb 2.43 0.02 -0.00 0.00 -0.05 0.00 0.00 27.48 29.88 2rpa h GLN 4 CO -0.00 -0.06 -0.01 1.98 -0.95 0.00 0.00 178.83 179.78 2rpa h MET 5 N -0.10 0.00 0.00 1.46 4.05 -1.28 0.25 114.93 119.31 2rpa h MET 5 Ca 0.22 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.64 2rpa h MET 5 Cb 0.45 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.25 2rpa h MET 5 CO -0.54 0.01 -0.03 0.82 0.23 0.00 0.00 176.91 177.40 2rpa h ILE 6 N 0.00 0.00 -0.47 1.77 5.03 -0.02 -3.12 117.51 120.71 2rpa h ILE 6 Ca -0.00 -0.44 0.02 0.00 -0.12 0.00 0.00 64.86 64.32 2rpa h ILE 6 Cb 0.05 0.00 -0.02 0.00 -3.03 0.00 0.00 36.82 33.81 2rpa h ILE 6 CO 0.00 0.00 0.31 -0.37 -0.68 0.00 0.00 178.15 177.41 2rpa h VAL 7 N -0.44 1.07 -0.47 1.67 -1.51 -0.88 -1.56 116.25 114.11 2rpa h VAL 7 Ca 0.00 -0.19 -0.06 0.00 -1.23 0.00 0.00 66.70 65.23 2rpa h VAL 7 Cb 0.03 0.46 -0.02 0.00 -2.13 0.00 0.00 31.29 29.63 2rpa h VAL 7 CO 0.00 0.10 0.06 -0.33 -1.23 0.00 0.00 177.57 176.17 2rpa h GLU 8 N 0.55 0.74 -0.77 5.19 4.39 -0.66 -2.56 114.58 121.46 2rpa h GLU 8 Ca 0.18 -0.16 0.07 0.00 0.34 0.00 0.00 59.36 59.79 2rpa h GLU 8 Cb 0.06 -0.10 -0.05 0.00 -0.10 0.00 0.00 28.75 28.56 2rpa h GLU 8 CO -0.05 0.71 0.50 -0.91 -1.16 0.00 0.00 179.01 178.10 2rpa h ASN 9 N 0.70 0.70 -0.51 1.42 -0.26 -1.21 -2.06 115.58 114.37 2rpa h ASN 9 Ca 0.15 0.01 0.07 0.00 -0.56 0.00 0.00 56.30 55.97 2rpa h ASN 9 Cb 0.34 -0.14 -0.06 0.00 -1.06 0.00 0.00 38.32 37.40 2rpa h ASN 9 CO 0.01 0.45 0.18 0.58 -1.06 0.00 0.00 177.43 177.58 2rpa h VAL 10 N 0.80 0.82 -0.69 2.81 2.07 -1.46 -0.67 116.25 119.92 2rpa h VAL 10 Ca 0.33 -0.12 0.09 0.00 0.82 0.00 0.00 66.70 67.82 2rpa h VAL 10 Cb 0.28 0.43 -0.04 0.00 -1.52 0.00 0.00 31.29 30.44 2rpa h VAL 10 CO -0.12 0.06 0.46 0.11 0.02 0.00 0.00 177.57 178.10 2rpa h LYS 11 N 0.35 0.59 -0.25 1.57 1.79 -1.46 0.41 116.57 119.58 2rpa h LYS 11 Ca 0.25 -0.04 -0.11 0.00 -2.18 0.00 0.00 60.65 58.57 2rpa h LYS 11 Cb 0.27 -0.13 -0.00 0.00 -1.58 0.00 0.00 32.23 30.79 2rpa h LYS 11 CO -0.26 0.39 -0.29 1.25 -1.08 0.00 0.00 179.45 179.47 2rpa h LEU 12 N 0.61 0.69 -0.73 2.94 7.12 -1.11 -2.61 115.31 122.21 2rpa h LEU 12 Ca 0.31 -0.49 -0.11 0.00 0.13 0.00 0.00 57.88 57.73 2rpa h LEU 12 Cb 0.42 -0.20 -0.02 0.00 -0.53 0.00 0.00 40.66 40.34 2rpa h LEU 12 CO -0.10 1.04 -0.51 0.00 -0.13 0.00 0.00 178.44 178.74 2rpa h ALA 13 N 0.67 0.92 -0.29 1.25 0.00 -0.42 -2.67 119.26 118.71 2rpa h ALA 13 Ca 0.03 -0.46 -0.14 0.00 0.00 0.00 0.00 54.91 54.34 2rpa h ALA 13 Cb 0.86 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 2rpa h ALA 13 CO 0.07 0.63 -0.38 0.00 0.00 0.00 0.00 179.25 179.57 2rpa h ARG 14 N 0.00 0.69 -0.08 0.00 3.08 -0.14 -2.51 114.38 115.41 2rpa h ARG 14 Ca -0.01 -0.35 -0.17 0.00 0.07 0.00 0.00 59.98 59.53 2rpa h ARG 14 Cb 1.06 0.00 0.01 0.00 0.08 0.00 0.00 29.97 31.13 2rpa h ARG 14 CO 0.07 0.95 -0.60 1.49 -1.07 0.00 0.00 179.97 180.81 2rpa h GLU 15 N 0.57 0.55 -0.83 0.04 4.81 -1.41 -3.26 114.58 115.06 2rpa h GLU 15 Ca 0.05 -0.48 0.04 0.00 -0.13 0.00 0.00 59.36 58.84 2rpa h GLU 15 Cb 0.91 0.11 -0.05 0.00 0.63 0.00 0.00 28.75 30.35 2rpa h GLU 15 CO 0.08 1.11 0.52 1.88 -0.73 0.00 0.00 179.01 181.87 2rpa h TYR 16 N 0.15 0.97 -0.82 0.92 -1.99 -1.47 -0.33 116.97 114.40 2rpa h TYR 16 Ca -0.05 0.03 0.12 0.00 2.00 0.00 0.00 58.73 60.82 2rpa h TYR 16 Cb 1.26 -0.32 -0.08 0.00 2.00 0.00 0.00 36.73 39.59 2rpa h TYR 16 CO 0.12 0.53 0.44 0.00 -0.00 0.00 0.00 178.16 179.25 2rpa h ALA 17 N 1.37 1.19 0.05 3.88 0.00 -0.85 0.18 119.26 125.08 2rpa h ALA 17 Ca 0.34 0.06 -0.00 0.00 0.00 0.00 0.00 54.91 55.31 2rpa h ALA 17 Cb 0.08 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.79 2rpa h ALA 17 CO -0.14 0.01 -0.02 -0.07 0.00 0.00 0.00 179.25 179.03 2rpa h LEU 18 N 0.70 -0.05 -1.15 0.00 3.38 -1.42 -3.16 115.31 113.62 2rpa h LEU 18 Ca 0.42 -0.59 0.11 0.00 0.09 0.00 0.00 57.88 57.90 2rpa h LEU 18 Cb 0.48 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.23 2rpa h LEU 18 CO -0.30 0.61 0.80 -0.07 0.09 0.00 0.00 178.44 179.57 2rpa h LEU 19 N -0.76 0.00 0.00 1.67 3.38 -0.77 -3.42 115.31 115.41 2rpa h LEU 19 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 2rpa h LEU 19 Cb 0.64 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.39 2rpa h LEU 19 CO 0.01 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.15 2rpa n GLY 20 N -1.49 1.38 3.31 0.83 0.00 -0.91 -5.09 105.19 103.22 2rpa n GLY 20 Ca 0.07 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.68 2rpa n GLY 20 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2rpa s ASN 21 N -1.65 5.81 -0.23 1.61 3.04 0.60 -4.90 114.94 119.22 2rpa s ASN 21 Ca 0.00 -1.46 -0.00 0.00 0.04 0.00 0.00 52.86 51.43 2rpa s ASN 21 Cb 0.00 -2.05 -0.19 0.00 -1.54 0.00 0.00 41.25 37.47 2rpa s ASN 21 CO 0.00 -0.58 -0.11 -1.22 -3.04 0.00 0.00 177.10 172.15 2rpa n TYR 22 N 5.01 0.26 -0.34 0.43 4.02 -1.26 -1.67 117.16 123.62 2rpa n TYR 22 Ca -0.11 0.06 0.12 0.00 -0.01 0.00 0.00 57.90 57.96 2rpa n TYR 22 Cb 0.43 -1.03 0.32 0.00 -0.02 0.00 0.00 39.34 39.04 2rpa n TYR 22 CO 0.00 0.00 0.00 0.22 -1.01 0.00 0.00 176.86 176.07 2rpa h ASP 23 N -0.00 0.78 0.49 7.72 3.58 -1.93 0.25 116.42 127.30 2rpa h ASP 23 Ca -0.55 0.07 -0.09 0.00 0.42 0.00 0.00 57.03 56.89 2rpa h ASP 23 Cb 1.92 -0.08 -0.01 0.00 1.72 0.00 0.00 39.33 42.88 2rpa h ASP 23 CO -0.06 0.33 -0.40 0.77 -2.88 0.00 0.00 179.24 177.00 2rpa h SER 24 N 0.79 0.00 0.34 2.28 4.64 -1.97 -2.87 113.55 116.76 2rpa h SER 24 Ca 0.53 0.00 -0.18 0.00 -0.47 0.00 0.00 61.79 61.67 2rpa h SER 24 Cb 0.79 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.87 2rpa h SER 24 CO -0.31 0.40 -0.74 0.00 -0.87 0.00 0.00 176.83 175.32 2rpa h ALA 25 N 1.60 0.63 -0.11 5.18 0.00 -0.71 -3.27 119.26 122.57 2rpa h ALA 25 Ca -0.00 -0.62 0.03 0.00 0.00 0.00 0.00 54.91 54.32 2rpa h ALA 25 Cb 0.76 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.44 2rpa h ALA 25 CO 0.05 0.78 -0.10 0.52 0.00 0.00 0.00 179.25 180.51 2rpa h MET 26 N 0.22 -0.11 -0.85 0.00 2.07 -1.06 0.21 114.93 115.41 2rpa h MET 26 Ca -0.03 0.01 0.15 0.00 -2.07 0.00 0.00 59.70 57.76 2rpa h MET 26 Cb 1.31 0.03 -0.09 0.00 -1.87 0.00 0.00 31.60 30.97 2rpa h MET 26 CO 0.12 -0.07 0.44 -0.39 1.07 0.00 0.00 176.91 178.08 2rpa h VAL 27 N -0.12 0.73 -0.04 -2.22 -1.51 -1.60 0.14 116.25 111.62 2rpa h VAL 27 Ca 0.08 -0.21 -0.03 0.00 -1.23 0.00 0.00 66.70 65.31 2rpa h VAL 27 Cb 0.23 0.05 -0.00 0.00 -2.13 0.00 0.00 31.29 29.43 2rpa h VAL 27 CO -0.18 0.11 -0.07 1.88 -1.23 0.00 0.00 177.57 178.08 2rpa h TYR 28 N 0.63 0.16 -0.17 5.19 -1.99 -1.45 -2.74 116.97 116.60 2rpa h TYR 28 Ca 0.47 -0.06 0.04 0.00 2.00 0.00 0.00 58.73 61.18 2rpa h TYR 28 Cb 0.66 -0.03 -0.05 0.00 2.00 0.00 0.00 36.73 39.32 2rpa h TYR 28 CO -0.09 0.64 -0.11 1.88 -0.00 0.00 0.00 178.16 180.48 2rpa h TYR 29 N -0.37 -0.28 -0.92 4.88 0.05 0.10 0.10 116.97 120.53 2rpa h TYR 29 Ca 0.00 0.02 0.09 0.00 0.05 0.00 0.00 58.73 58.89 2rpa h TYR 29 Cb 0.63 0.15 -0.07 0.00 1.01 0.00 0.00 36.73 38.45 2rpa h TYR 29 CO 0.11 -0.17 0.57 0.37 -1.05 0.00 0.00 178.16 177.99 2rpa h GLN 30 N -0.11 0.94 -0.23 4.88 -0.00 -0.81 -0.49 115.11 119.28 2rpa h GLN 30 Ca 0.10 -0.06 -0.07 0.00 -0.00 0.00 0.00 58.65 58.63 2rpa h GLN 30 Cb 0.26 -0.21 -0.01 0.00 0.00 0.00 0.00 27.48 27.52 2rpa h GLN 30 CO -0.24 0.62 -0.11 0.78 0.00 0.00 0.00 178.83 179.88 2rpa h GLY 31 N 0.97 0.53 1.00 2.39 0.00 -1.02 -2.09 103.07 104.85 2rpa h GLY 31 Ca 0.43 -0.48 0.00 0.00 0.00 0.00 0.00 47.33 47.28 2rpa h GLY 31 CO -0.22 0.44 0.33 -2.08 0.00 0.00 0.00 176.54 175.01 2rpa h VAL 32 N 0.21 1.15 -0.57 4.60 2.07 -0.31 0.21 116.25 123.61 2rpa h VAL 32 Ca 0.05 -0.31 -0.05 0.00 0.82 0.00 0.00 66.70 67.21 2rpa h VAL 32 Cb 0.61 0.41 -0.03 0.00 -1.52 0.00 0.00 31.29 30.77 2rpa h VAL 32 CO 0.03 0.15 0.15 -0.07 0.02 0.00 0.00 177.57 177.85 2rpa h LEU 33 N 0.71 0.82 -0.08 2.57 4.07 -1.10 0.37 115.31 122.67 2rpa h LEU 33 Ca 0.19 -0.15 -0.07 0.00 0.08 0.00 0.00 57.88 57.94 2rpa h LEU 33 Cb -0.04 -0.21 0.00 0.00 1.08 0.00 0.00 40.66 41.49 2rpa h LEU 33 CO -0.04 0.79 -0.22 0.44 -1.08 0.00 0.00 178.44 178.34 2rpa h ASP 34 N 0.85 0.34 -0.39 -0.43 5.19 -0.91 -2.92 116.42 118.15 2rpa h ASP 34 Ca 0.19 -0.59 -0.12 0.00 -0.62 0.00 0.00 57.03 55.89 2rpa h ASP 34 Cb 0.29 -0.10 -0.01 0.00 0.18 0.00 0.00 39.33 39.69 2rpa h ASP 34 CO -0.00 0.87 -0.20 1.56 -3.12 0.00 0.00 179.24 178.35 2rpa h GLN 35 N -0.18 0.88 -0.03 3.56 1.08 -0.46 -2.98 115.11 116.97 2rpa h GLN 35 Ca -0.00 -0.35 0.03 0.00 -1.45 0.00 0.00 58.65 56.87 2rpa h GLN 35 Cb 0.83 -0.04 -0.03 0.00 -0.05 0.00 0.00 27.48 28.19 2rpa h GLN 35 CO 0.05 0.99 -0.13 0.52 -0.95 0.00 0.00 178.83 179.31 2rpa h MET 36 N 0.77 -0.20 -0.36 1.46 2.86 -0.30 -2.25 114.93 116.91 2rpa h MET 36 Ca 0.11 0.01 0.06 0.00 -2.06 0.00 0.00 59.70 57.82 2rpa h MET 36 Cb 0.73 0.04 -0.06 0.00 0.06 0.00 0.00 31.60 32.38 2rpa h MET 36 CO 0.06 -0.13 0.01 -0.91 1.06 0.00 0.00 176.91 176.99 2rpa h ASN 37 N -0.20 -0.13 -0.98 1.22 2.35 -1.48 -1.03 115.58 115.33 2rpa h ASN 37 Ca 0.06 0.08 0.18 0.00 -0.55 0.00 0.00 56.30 56.07 2rpa h ASN 37 Cb 0.28 0.14 -0.09 0.00 0.05 0.00 0.00 38.32 38.70 2rpa h ASN 37 CO -0.16 -0.03 0.61 0.11 -1.65 0.00 0.00 177.43 176.32 2rpa h LYS 38 N 0.11 0.70 -0.42 0.81 1.57 -1.32 0.24 116.57 118.26 2rpa h LYS 38 Ca 0.17 -0.04 -0.07 0.00 -1.87 0.00 0.00 60.65 58.84 2rpa h LYS 38 Cb 0.24 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.37 2rpa h LYS 38 CO -0.28 0.46 0.00 -0.92 -0.57 0.00 0.00 179.45 178.14 2rpa h TYR 39 N 0.72 0.81 -0.10 -1.35 5.03 -0.63 -1.60 116.97 119.86 2rpa h TYR 39 Ca 0.53 -0.14 -0.12 0.00 2.58 0.00 0.00 58.73 61.58 2rpa h TYR 39 Cb 0.88 -0.21 -0.01 0.00 1.55 0.00 0.00 36.73 38.93 2rpa h TYR 39 CO -0.00 0.81 -0.47 -0.07 -1.32 0.00 0.00 178.16 177.10 2rpa h LEU 40 N 0.58 0.26 -0.01 2.82 3.38 -0.45 -2.31 115.31 119.59 2rpa h LEU 40 Ca 0.12 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2rpa h LEU 40 Cb 0.48 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.16 2rpa h LEU 40 CO 0.02 0.70 -0.01 0.00 0.09 0.00 0.00 178.44 179.24 2rpa n TYR 41 N -3.98 0.00 -0.08 1.13 4.19 0.69 -3.39 117.16 115.72 2rpa n TYR 41 Ca -0.02 0.00 -0.13 0.00 3.31 0.00 0.00 57.90 61.07 2rpa n TYR 41 Cb 0.52 -0.34 -0.14 0.00 0.49 0.00 0.00 39.34 39.86 2rpa n TYR 41 CO 0.00 0.00 0.00 0.43 0.91 0.00 0.00 176.86 178.20 2rpa n SER 42 N -1.34 0.86 -4.72 2.98 7.64 -0.62 -4.92 113.62 113.51 2rpa n SER 42 Ca 0.12 0.07 -0.42 0.00 1.01 0.00 0.00 58.87 59.65 2rpa n SER 42 Cb 0.27 0.26 -0.03 0.00 -1.01 0.00 0.00 64.21 63.70 2rpa n SER 42 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2rpa s VAL 43 N -2.53 4.79 0.05 0.44 0.11 -0.91 -4.96 120.40 117.39 2rpa s VAL 43 Ca -0.16 2.04 -0.13 0.00 -2.93 0.00 0.00 61.98 60.79 2rpa s VAL 43 Cb 0.07 -4.31 -0.33 0.00 -1.53 0.00 0.00 36.38 30.28 2rpa s VAL 43 CO 0.77 0.20 1.05 0.11 -3.33 0.00 0.00 175.10 173.91 2rpa h LYS 44 N 6.49 0.52 -5.30 1.54 1.57 -1.91 -3.43 116.57 116.04 2rpa h LYS 44 Ca -0.41 -0.83 -0.23 0.00 -1.87 0.00 0.00 60.65 57.31 2rpa h LYS 44 Cb 1.22 0.30 -0.03 0.00 0.08 0.00 0.00 32.23 33.79 2rpa h LYS 44 CO 0.74 1.39 0.96 -0.25 -0.57 0.00 0.00 179.45 181.72 2rpa n ASP 45 N -3.70 1.11 -0.34 0.86 8.00 -1.26 -4.75 116.55 116.46 2rpa n ASP 45 Ca -0.15 -0.92 0.21 0.00 0.71 0.00 0.00 54.79 54.64 2rpa n ASP 45 Cb 1.06 -1.35 0.44 0.00 -0.02 0.00 0.00 41.12 41.26 2rpa n ASP 45 CO 0.00 0.00 0.00 0.71 -0.39 0.00 0.00 177.20 177.52 2rpa h THR 46 N 7.59 0.45 0.00 -3.53 1.35 -1.98 0.90 112.91 117.70 2rpa h THR 46 Ca -0.05 -0.16 -0.06 0.00 -0.55 0.00 0.00 66.41 65.59 2rpa h THR 46 Cb 1.12 -0.05 -0.01 0.00 -1.73 0.00 0.00 68.15 67.48 2rpa h THR 46 CO 1.20 0.09 -0.27 -0.74 -0.25 0.00 0.00 175.52 175.55 2rpa h HIS 47 N 0.47 0.00 0.11 4.73 -0.00 -1.98 0.17 115.15 118.64 2rpa h HIS 47 Ca 0.67 0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 61.03 2rpa h HIS 47 Cb 1.44 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.85 2rpa h HIS 47 CO -0.01 0.27 -0.05 1.25 -0.00 0.00 0.00 177.93 179.39 2rpa h LEU 48 N 0.00 -0.12 -1.11 0.26 7.12 0.45 -3.09 115.31 118.82 2rpa h LEU 48 Ca -0.00 -0.44 -0.09 0.00 0.13 0.00 0.00 57.88 57.48 2rpa h LEU 48 Cb 0.49 0.03 -0.01 0.00 -0.53 0.00 0.00 40.66 40.64 2rpa h LEU 48 CO 0.03 0.44 -0.43 0.08 -0.13 0.00 0.00 178.44 178.43 2rpa h ARG 49 N -0.76 0.00 -0.07 1.25 0.11 -1.30 -2.77 114.38 110.84 2rpa h ARG 49 Ca -0.01 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.04 2rpa h ARG 49 Cb 0.56 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.63 2rpa h ARG 49 CO 0.02 0.43 -0.06 0.37 0.10 0.00 0.00 179.97 180.84 2rpa h GLN 50 N 0.00 0.10 -0.09 0.08 4.15 -0.71 0.26 115.11 118.90 2rpa h GLN 50 Ca -0.00 -0.01 -0.22 0.00 0.77 0.00 0.00 58.65 59.19 2rpa h GLN 50 Cb 0.80 -0.02 0.01 0.00 0.21 0.00 0.00 27.48 28.48 2rpa h GLN 50 CO 0.06 0.18 -0.79 -0.22 -1.93 0.00 0.00 178.83 176.12 2rpa h LYS 51 N 0.10 0.69 -0.10 1.69 1.63 -1.40 -3.09 116.57 116.10 2rpa h LYS 51 Ca 0.02 -0.62 -0.17 0.00 -0.85 0.00 0.00 60.65 59.03 2rpa h LYS 51 Cb 0.18 0.15 0.01 0.00 -0.60 0.00 0.00 32.23 31.97 2rpa h LYS 51 CO 0.01 1.23 -0.60 -1.49 -3.45 0.00 0.00 179.45 175.15 2rpa h TRP 52 N 0.37 0.79 -0.44 1.91 -0.00 -1.42 -3.14 115.95 114.02 2rpa h TRP 52 Ca -0.07 -0.36 0.13 0.00 -0.00 0.00 0.00 58.89 58.58 2rpa h TRP 52 Cb 1.43 -0.12 -0.02 0.00 -0.00 0.00 0.00 29.16 30.46 2rpa h TRP 52 CO 0.10 1.16 0.33 -0.56 -0.00 0.00 0.00 178.44 179.47 2rpa h GLN 53 N 0.20 0.00 -0.27 0.49 3.07 -0.58 0.21 115.11 118.24 2rpa h GLN 53 Ca -0.05 0.00 -0.17 0.00 0.09 0.00 0.00 58.65 58.52 2rpa h GLN 53 Cb 1.25 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 28.81 2rpa h GLN 53 CO 0.12 0.00 -0.52 0.37 0.09 0.00 0.00 178.83 178.89 2rpa h GLN 54 N 0.00 0.77 -0.05 0.06 4.15 -1.49 -3.16 115.11 115.39 2rpa h GLN 54 Ca 0.21 -0.47 -0.18 0.00 0.77 0.00 0.00 58.65 58.98 2rpa h GLN 54 Cb 0.86 0.05 -0.01 0.00 0.21 0.00 0.00 27.48 28.60 2rpa h GLN 54 CO -0.00 1.10 -0.75 0.28 -1.93 0.00 0.00 178.83 177.52 2rpa h VAL 55 N 0.60 1.41 -0.82 2.39 2.07 -1.04 -3.14 116.25 117.72 2rpa h VAL 55 Ca 0.02 -2.24 0.21 0.00 0.82 0.00 0.00 66.70 65.51 2rpa h VAL 55 Cb 1.10 2.19 -0.04 0.00 -1.52 0.00 0.00 31.29 33.02 2rpa h VAL 55 CO 0.11 0.67 0.57 -0.25 0.02 0.00 0.00 177.57 178.68 2rpa h TRP 56 N 0.21 0.22 -0.27 1.57 7.01 -1.12 -0.22 115.95 123.35 2rpa h TRP 56 Ca -0.03 0.01 -0.00 0.00 2.11 0.00 0.00 58.89 60.97 2rpa h TRP 56 Cb 1.33 -0.07 -0.01 0.00 -2.10 0.00 0.00 29.16 28.31 2rpa h TRP 56 CO 0.04 0.06 0.15 1.96 -2.79 0.00 0.00 178.44 177.86 2rpa h GLN 57 N 0.17 0.37 -0.19 2.65 4.20 -1.61 0.16 115.11 120.86 2rpa h GLN 57 Ca 0.40 -0.04 -0.03 0.00 0.06 0.00 0.00 58.65 59.04 2rpa h GLN 57 Cb 1.32 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 29.02 2rpa h GLN 57 CO -0.07 0.32 -0.02 0.93 -0.67 0.00 0.00 178.83 179.32 2rpa h GLU 58 N 0.32 0.35 -0.92 1.46 4.39 -1.22 -1.54 114.58 117.43 2rpa h GLU 58 Ca 0.10 -0.12 -0.01 0.00 0.34 0.00 0.00 59.36 59.67 2rpa h GLU 58 Cb 0.05 -0.03 -0.04 0.00 -0.10 0.00 0.00 28.75 28.63 2rpa h GLU 58 CO -0.02 0.57 0.54 0.82 -1.16 0.00 0.00 179.01 179.77 2rpa h ILE 59 N 0.09 1.26 0.22 3.13 2.04 -1.25 -1.50 117.51 121.51 2rpa h ILE 59 Ca 0.05 -0.58 -0.01 0.00 1.00 0.00 0.00 64.86 65.32 2rpa h ILE 59 Cb 0.43 -0.03 0.00 0.00 -0.74 0.00 0.00 36.82 36.48 2rpa h ILE 59 CO 0.01 0.27 -0.11 -1.13 0.00 0.00 0.00 178.15 177.20 2rpa h ASN 60 N 1.28 -0.25 -0.86 1.72 -1.24 -0.59 -2.88 115.58 112.76 2rpa h ASN 60 Ca 0.33 -0.18 0.12 0.00 0.71 0.00 0.00 56.30 57.27 2rpa h ASN 60 Cb -0.03 0.06 -0.06 0.00 0.73 0.00 0.00 38.32 39.02 2rpa h ASN 60 CO -0.06 0.05 0.55 0.58 -1.29 0.00 0.00 177.43 177.26 2rpa h VAL 61 N -0.56 0.91 -0.06 2.57 2.07 -1.14 -2.01 116.25 118.02 2rpa h VAL 61 Ca -0.03 -0.26 0.02 0.00 0.82 0.00 0.00 66.70 67.25 2rpa h VAL 61 Cb 0.42 0.09 -0.02 0.00 -1.52 0.00 0.00 31.29 30.26 2rpa h VAL 61 CO 0.05 0.14 -0.04 -0.08 0.02 0.00 0.00 177.57 177.66 2rpa h GLU 62 N 0.75 -0.04 -0.83 1.57 4.57 -1.15 -1.79 114.58 117.67 2rpa h GLU 62 Ca 0.41 0.00 0.18 0.00 -1.18 0.00 0.00 59.36 58.77 2rpa h GLU 62 Cb 0.55 0.01 -0.06 0.00 -0.16 0.00 0.00 28.75 29.09 2rpa h GLU 62 CO -0.17 -0.03 0.55 0.00 -1.18 0.00 0.00 179.01 178.18 2rpa h ALA 63 N 1.02 2.19 0.00 2.92 0.00 -1.15 0.27 119.26 124.50 2rpa h ALA 63 Ca 0.04 0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.83 2rpa h ALA 63 Cb 0.10 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 2rpa h ALA 63 CO -0.09 -0.43 -0.59 -0.22 0.00 0.00 0.00 179.25 177.92 2rpa h LYS 64 N 0.39 0.00 -0.03 0.00 1.63 -1.20 -2.72 116.57 114.64 2rpa h LYS 64 Ca 0.42 0.00 -0.25 0.00 -0.85 0.00 0.00 60.65 59.97 2rpa h LYS 64 Cb 1.03 0.00 0.01 0.00 -0.60 0.00 0.00 32.23 32.67 2rpa h LYS 64 CO -0.14 0.59 -0.95 1.96 -3.45 0.00 0.00 179.45 177.46 2rpa h GLN 65 N 0.00 0.64 -0.34 1.90 4.20 0.12 -2.88 115.11 118.76 2rpa h GLN 65 Ca -0.01 -0.64 -0.09 0.00 0.06 0.00 0.00 58.65 57.97 2rpa h GLN 65 Cb 1.09 0.17 -0.02 0.00 0.30 0.00 0.00 27.48 29.02 2rpa h GLN 65 CO 0.08 1.24 -0.17 0.28 -0.67 0.00 0.00 178.83 179.59 2rpa h VAL 66 N 0.38 1.26 -0.04 -0.54 2.07 -1.18 -1.07 116.25 117.12 2rpa h VAL 66 Ca -0.10 -1.19 -0.12 0.00 0.82 0.00 0.00 66.70 66.11 2rpa h VAL 66 Cb 1.59 1.19 -0.01 0.00 -1.52 0.00 0.00 31.29 32.54 2rpa h VAL 66 CO 0.18 0.39 -0.51 0.07 0.02 0.00 0.00 177.57 177.72 2rpa h LYS 67 N 0.55 0.12 0.00 1.57 2.10 -1.51 -2.20 116.57 117.20 2rpa h LYS 67 Ca 0.09 -0.07 -0.00 0.00 -2.00 0.00 0.00 60.65 58.67 2rpa h LYS 67 Cb 0.61 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.95 2rpa h LYS 67 CO 0.04 0.60 -0.00 0.22 -2.00 0.00 0.00 179.45 178.31 2rpa h ASP 68 N 0.09 -0.00 -0.87 7.07 3.58 -1.25 -3.30 116.42 121.73 2rpa h ASP 68 Ca 0.00 -0.81 0.05 0.00 0.42 0.00 0.00 57.03 56.69 2rpa h ASP 68 Cb 0.94 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.93 2rpa h ASP 68 CO 0.07 0.81 0.57 0.16 -2.88 0.00 0.00 179.24 177.98 2rpa h ILE 69 N -0.82 1.09 -4.18 2.25 3.07 -1.23 -3.42 117.51 114.26 2rpa h ILE 69 Ca -0.00 -0.35 -0.50 0.00 1.55 0.00 0.00 64.86 65.56 2rpa h ILE 69 Cb 0.81 -0.02 0.14 0.00 -0.27 0.00 0.00 36.82 37.48 2rpa h ILE 69 CO 0.00 0.19 0.28 0.00 -1.05 0.00 0.00 178.15 177.57 2rpa s MET 70 N -5.89 1.68 -0.07 0.16 0.23 -0.83 -5.07 119.30 109.52 2rpa s MET 70 Ca -0.11 1.00 -0.03 0.00 -1.03 0.00 0.00 55.69 55.51 2rpa s MET 70 Cb 0.19 -1.84 0.03 0.00 -1.53 0.00 0.00 34.83 31.68 2rpa s MET 70 CO 0.80 -1.99 0.15 0.21 -2.03 0.00 0.00 175.02 172.15 2rpa s LYS 71 N -4.91 0.11 0.00 3.16 2.36 -1.26 -4.95 119.74 114.25 2rpa s LYS 71 Ca 0.62 0.35 0.26 0.00 -2.55 0.00 0.00 55.97 54.66 2rpa s LYS 71 Cb -0.18 -0.13 0.65 0.00 -1.05 0.00 0.00 37.83 37.13 2rpa s LYS 71 CO 0.57 -0.14 1.52 -2.37 1.55 0.00 0.00 175.35 176.48