#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aj3 h GLN 11 N 0.00 0.39 -0.60 -1.40 5.75 -2.05 -2.98 115.11 114.22 1aj3 h GLN 11 Ca 0.00 -0.18 0.12 0.00 -0.15 0.00 0.00 58.65 58.44 1aj3 h GLN 11 Cb 0.00 -0.00 -0.12 0.00 1.07 0.00 0.00 27.48 28.43 1aj3 h GLN 11 CO 0.00 0.72 -0.17 0.35 -2.65 0.00 0.00 178.83 177.08 1aj3 h PHE 12 N 0.07 -0.37 -0.42 3.99 3.57 -2.02 0.46 116.94 122.21 1aj3 h PHE 12 Ca 0.04 0.06 0.09 0.00 3.53 0.00 0.00 57.97 61.68 1aj3 h PHE 12 Cb 0.62 0.26 -0.09 0.00 2.79 0.00 0.00 35.95 39.53 1aj3 h PHE 12 CO 0.07 -0.27 -0.15 0.74 -2.23 0.00 0.00 178.31 176.47 1aj3 h PHE 13 N -0.02 -0.35 0.31 0.41 0.04 -1.98 0.47 116.94 115.83 1aj3 h PHE 13 Ca 0.29 0.04 0.00 0.00 2.80 0.00 0.00 57.97 61.10 1aj3 h PHE 13 Cb 0.46 0.22 -0.02 0.00 2.20 0.00 0.00 35.95 38.80 1aj3 h PHE 13 CO -0.51 -0.23 -0.34 0.00 -0.60 0.00 0.00 178.31 176.62 1aj3 h ARG 14 N -0.06 -0.67 -0.82 1.51 2.47 -0.38 -0.53 114.38 115.89 1aj3 h ARG 14 Ca 0.20 0.05 0.17 0.00 -1.26 0.00 0.00 59.98 59.14 1aj3 h ARG 14 Cb 0.37 0.15 -0.11 0.00 -1.65 0.00 0.00 29.97 28.74 1aj3 h ARG 14 CO -0.46 -0.45 0.34 -0.44 0.56 0.00 0.00 179.97 179.52 1aj3 h ASP 15 N -0.70 0.30 0.29 7.04 3.32 0.73 0.16 116.42 127.57 1aj3 h ASP 15 Ca -0.01 0.13 -0.00 0.00 0.02 0.00 0.00 57.03 57.16 1aj3 h ASP 15 Cb 0.64 0.11 -0.01 0.00 0.22 0.00 0.00 39.33 40.29 1aj3 h ASP 15 CO -0.08 0.06 -0.23 -0.03 -1.72 0.00 0.00 179.24 177.24 1aj3 h MET 16 N 0.43 -0.50 -0.89 3.56 4.05 0.62 0.10 114.93 122.30 1aj3 h MET 16 Ca 0.48 0.03 0.09 0.00 -0.28 0.00 0.00 59.70 60.02 1aj3 h MET 16 Cb 0.80 0.11 -0.07 0.00 -0.80 0.00 0.00 31.60 31.64 1aj3 h MET 16 CO -0.46 -0.34 0.54 -0.44 0.23 0.00 0.00 176.91 176.44 1aj3 h ASP 17 N -0.52 0.82 -0.41 1.39 3.32 0.09 0.47 116.42 121.57 1aj3 h ASP 17 Ca -0.02 0.03 0.04 0.00 0.02 0.00 0.00 57.03 57.10 1aj3 h ASP 17 Cb 0.46 -0.13 -0.04 0.00 0.22 0.00 0.00 39.33 39.84 1aj3 h ASP 17 CO -0.01 0.49 0.19 -2.24 -1.72 0.00 0.00 179.24 175.95 1aj3 h ASP 18 N 0.93 0.27 0.46 6.45 3.04 0.03 0.56 116.42 128.16 1aj3 h ASP 18 Ca 0.41 0.03 -0.02 0.00 -3.24 0.00 0.00 57.03 54.21 1aj3 h ASP 18 Cb 0.30 -0.02 0.00 0.00 -1.04 0.00 0.00 39.33 38.57 1aj3 h ASP 18 CO -0.22 0.20 -0.22 1.05 -2.04 0.00 0.00 179.24 178.01 1aj3 h GLU 19 N 0.39 -0.59 -1.00 4.15 4.11 0.32 0.36 114.58 122.32 1aj3 h GLU 19 Ca 0.18 0.04 0.21 0.00 0.07 0.00 0.00 59.36 59.86 1aj3 h GLU 19 Cb 0.10 0.13 -0.11 0.00 0.50 0.00 0.00 28.75 29.38 1aj3 h GLU 19 CO -0.14 -0.30 0.61 1.49 0.07 0.00 0.00 179.01 180.74 1aj3 h GLU 20 N -0.82 0.64 -0.59 1.06 4.57 -0.77 0.53 114.58 119.20 1aj3 h GLU 20 Ca -0.06 -0.04 -0.08 0.00 -1.18 0.00 0.00 59.36 58.00 1aj3 h GLU 20 Cb 0.56 -0.14 -0.02 0.00 -0.16 0.00 0.00 28.75 28.98 1aj3 h GLU 20 CO 0.10 0.42 0.06 0.77 -1.18 0.00 0.00 179.01 179.19 1aj3 h SER 21 N 0.66 0.96 -0.54 1.04 0.02 0.55 -2.84 113.55 113.40 1aj3 h SER 21 Ca 0.59 -0.28 0.09 0.00 -0.84 0.00 0.00 61.79 61.36 1aj3 h SER 21 Cb 1.06 -0.26 -0.07 0.00 0.14 0.00 0.00 62.40 63.27 1aj3 h SER 21 CO -0.38 1.00 0.12 -0.25 -1.14 0.00 0.00 176.83 176.18 1aj3 h TRP 22 N 0.89 0.20 0.27 3.45 7.01 0.42 0.14 115.95 128.33 1aj3 h TRP 22 Ca 0.17 0.03 0.00 0.00 2.11 0.00 0.00 58.89 61.21 1aj3 h TRP 22 Cb 0.46 -0.01 -0.04 0.00 -2.10 0.00 0.00 29.16 27.48 1aj3 h TRP 22 CO 0.03 -0.00 -0.52 0.82 -2.79 0.00 0.00 178.44 175.98 1aj3 h ILE 23 N 0.26 0.01 -0.77 2.65 2.04 -1.12 0.27 117.51 120.85 1aj3 h ILE 23 Ca 0.27 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.29 1aj3 h ILE 23 Cb 0.38 0.01 -0.10 0.00 -0.74 0.00 0.00 36.82 36.36 1aj3 h ILE 23 CO -0.35 0.00 0.29 0.11 0.00 0.00 0.00 178.15 178.20 1aj3 h LYS 24 N -0.86 0.40 -0.18 2.37 6.56 -1.24 0.52 116.57 124.14 1aj3 h LYS 24 Ca -0.03 -0.02 -0.01 0.00 -1.06 0.00 0.00 60.65 59.53 1aj3 h LYS 24 Cb 0.81 -0.09 -0.01 0.00 -0.57 0.00 0.00 32.23 32.37 1aj3 h LYS 24 CO -0.20 0.26 0.09 1.49 -2.06 0.00 0.00 179.45 179.03 1aj3 h GLU 25 N 0.41 0.26 -0.43 3.15 4.57 -0.07 -2.35 114.58 120.11 1aj3 h GLU 25 Ca 0.43 -0.03 0.02 0.00 -1.18 0.00 0.00 59.36 58.59 1aj3 h GLU 25 Cb 0.69 -0.05 -0.03 0.00 -0.16 0.00 0.00 28.75 29.20 1aj3 h GLU 25 CO -0.44 0.27 0.26 -0.22 -1.18 0.00 0.00 179.01 177.70 1aj3 h LYS 26 N 0.18 0.51 -0.48 1.92 1.63 0.74 0.16 116.57 121.23 1aj3 h LYS 26 Ca 0.06 -0.03 0.09 0.00 -0.85 0.00 0.00 60.65 59.93 1aj3 h LYS 26 Cb 0.09 -0.12 -0.08 0.00 -0.60 0.00 0.00 32.23 31.52 1aj3 h LYS 26 CO -0.01 0.34 -0.04 -0.22 -3.45 0.00 0.00 179.45 176.07 1aj3 h LYS 27 N 0.53 0.07 -0.13 1.90 1.63 -0.74 0.28 116.57 120.11 1aj3 h LYS 27 Ca 0.17 -0.00 -0.06 0.00 -0.85 0.00 0.00 60.65 59.90 1aj3 h LYS 27 Cb -0.01 -0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 31.59 1aj3 h LYS 27 CO -0.07 0.05 -0.21 1.25 -3.45 0.00 0.00 179.45 177.02 1aj3 h LEU 28 N 0.07 0.22 -0.25 5.20 7.12 -0.88 -1.57 115.31 125.23 1aj3 h LEU 28 Ca 0.24 -0.06 0.00 0.00 0.13 0.00 0.00 57.88 58.19 1aj3 h LEU 28 Cb 0.36 -0.06 -0.01 0.00 -0.53 0.00 0.00 40.66 40.42 1aj3 h LEU 28 CO -0.43 0.44 0.16 0.25 -0.13 0.00 0.00 178.44 178.73 1aj3 h LEU 29 N 0.21 0.29 -0.78 2.25 6.46 0.24 -1.36 115.31 122.62 1aj3 h LEU 29 Ca 0.04 -0.03 -0.10 0.00 -0.12 0.00 0.00 57.88 57.67 1aj3 h LEU 29 Cb 0.50 -0.07 -0.02 0.00 -0.73 0.00 0.00 40.66 40.34 1aj3 h LEU 29 CO 0.03 0.23 -0.18 0.58 -0.62 0.00 0.00 178.44 178.49 1aj3 h VAL 30 N 0.33 1.26 -0.87 1.05 2.07 -0.72 0.13 116.25 119.51 1aj3 h VAL 30 Ca 0.09 -1.25 0.10 0.00 0.82 0.00 0.00 66.70 66.46 1aj3 h VAL 30 Cb -0.01 1.16 -0.06 0.00 -1.52 0.00 0.00 31.29 30.85 1aj3 h VAL 30 CO -0.02 0.42 0.56 0.28 0.02 0.00 0.00 177.57 178.83 1aj3 h SER 31 N 0.65 0.76 0.00 0.57 0.02 -0.74 -2.80 113.55 112.01 1aj3 h SER 31 Ca 0.10 0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 61.07 1aj3 h SER 31 Cb 0.66 -0.14 -0.00 0.00 0.14 0.00 0.00 62.40 63.07 1aj3 h SER 31 CO 0.05 0.45 -0.04 0.28 -1.14 0.00 0.00 176.83 176.43 1aj3 h SER 32 N 0.84 0.00 -3.85 3.07 0.02 -0.86 -3.41 113.55 109.37 1aj3 h SER 32 Ca 0.40 -0.63 -0.78 0.00 -0.84 0.00 0.00 61.79 59.95 1aj3 h SER 32 Cb 0.43 0.00 -0.27 0.00 0.14 0.00 0.00 62.40 62.70 1aj3 h SER 32 CO -0.17 0.84 0.02 -0.70 -1.14 0.00 0.00 176.83 175.68 1aj3 s GLU 33 N -1.99 3.44 -0.24 3.45 -6.30 -0.00 -4.84 118.70 112.22 1aj3 s GLU 33 Ca -0.13 -2.45 0.12 0.00 -2.50 0.00 0.00 54.97 50.01 1aj3 s GLU 33 Cb -0.02 -4.32 0.46 0.00 0.00 0.00 0.00 34.13 30.24 1aj3 s GLU 33 CO 0.44 -1.27 1.18 -0.40 0.02 0.00 0.00 175.26 175.23 1aj3 n ASP 34 N 3.94 3.24 0.00 -1.70 5.75 -1.08 -4.46 116.55 122.24 1aj3 n ASP 34 Ca 0.12 -3.37 0.00 0.00 -0.01 0.00 0.00 54.79 51.53 1aj3 n ASP 34 Cb 0.45 -0.41 0.00 0.00 -1.03 0.00 0.00 41.12 40.14 1aj3 n ASP 34 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1aj3 n TYR 35 N -0.70 0.00 0.00 2.11 9.36 -1.26 -5.13 117.16 121.54 1aj3 n TYR 35 Ca 0.29 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.51 1aj3 n TYR 35 Cb 0.89 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.60 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1aj3 n GLY 36 N 0.00 0.28 3.82 2.98 0.00 -1.26 -3.47 105.19 107.54 1aj3 n GLY 36 Ca 0.00 -1.17 -0.22 0.00 0.00 0.00 0.00 46.02 44.63 1aj3 n GLY 36 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1aj3 s ARG 37 N -2.00 2.66 0.23 1.61 1.81 -1.26 -4.93 118.95 117.08 1aj3 s ARG 37 Ca 0.00 -1.32 0.13 0.00 -1.72 0.00 0.00 55.73 52.82 1aj3 s ARG 37 Cb 0.00 -2.41 0.01 0.00 -0.45 0.00 0.00 34.95 32.10 1aj3 s ARG 37 CO 0.00 0.15 1.41 0.22 -0.68 0.00 0.00 175.30 176.40 1aj3 h ASP 38 N 1.37 0.00 -0.00 0.23 3.58 -2.00 0.81 116.42 120.41 1aj3 h ASP 38 Ca -0.45 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 56.97 1aj3 h ASP 38 Cb 1.25 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.30 1aj3 h ASP 38 CO 0.60 0.65 -0.10 -0.07 -2.88 0.00 0.00 179.24 177.44 1aj3 h LEU 39 N 0.00 0.09 -5.98 2.28 4.07 -2.06 -3.40 115.31 110.32 1aj3 h LEU 39 Ca -0.01 -0.78 -0.52 0.00 0.08 0.00 0.00 57.88 56.65 1aj3 h LEU 39 Cb 1.48 -0.03 -0.40 0.00 1.08 0.00 0.00 40.66 42.79 1aj3 h LEU 39 CO 0.08 0.86 -1.12 1.07 -1.08 0.00 0.00 178.44 178.25 1aj3 n THR 40 N -4.63 -0.17 -0.09 0.22 5.66 -1.25 -4.97 114.28 109.06 1aj3 n THR 40 Ca -0.09 -4.42 -0.08 0.00 -3.05 0.00 0.00 64.05 56.41 1aj3 n THR 40 Cb 0.43 -1.03 -0.00 0.00 -1.55 0.00 0.00 70.33 68.18 1aj3 n THR 40 CO 0.00 0.00 0.00 1.23 -3.05 0.00 0.00 175.07 173.25 1aj3 h GLY 41 N 3.43 0.42 0.40 1.09 0.00 -1.06 -0.60 103.07 106.75 1aj3 h GLY 41 Ca 0.09 -0.11 0.03 0.00 0.00 0.00 0.00 47.33 47.34 1aj3 h GLY 41 CO 0.51 0.09 -0.25 -0.39 0.00 0.00 0.00 176.54 176.49 1aj3 h VAL 42 N 0.33 0.42 -0.39 4.60 -1.51 -1.88 0.36 116.25 118.18 1aj3 h VAL 42 Ca 0.13 0.00 -0.05 0.00 -1.23 0.00 0.00 66.70 65.54 1aj3 h VAL 42 Cb 0.04 0.42 -0.02 0.00 -2.13 0.00 0.00 31.29 29.60 1aj3 h VAL 42 CO -0.09 0.00 0.01 -0.61 -1.23 0.00 0.00 177.57 175.66 1aj3 h GLN 43 N -0.38 0.62 -0.71 5.19 5.75 -1.93 -2.48 115.11 121.16 1aj3 h GLN 43 Ca 0.07 -0.14 -0.01 0.00 -0.15 0.00 0.00 58.65 58.42 1aj3 h GLN 43 Cb 0.47 -0.09 -0.03 0.00 1.07 0.00 0.00 27.48 28.90 1aj3 h GLN 43 CO -0.24 0.63 0.42 -0.91 -2.65 0.00 0.00 178.83 176.08 1aj3 h ASN 44 N 0.59 0.87 0.71 -0.69 2.35 -0.29 -0.86 115.58 118.25 1aj3 h ASN 44 Ca 0.12 -0.07 -0.03 0.00 -0.55 0.00 0.00 56.30 55.77 1aj3 h ASN 44 Cb 0.35 -0.22 -0.00 0.00 0.05 0.00 0.00 38.32 38.50 1aj3 h ASN 44 CO 0.01 0.69 -0.43 0.25 -1.65 0.00 0.00 177.43 176.30 1aj3 h LEU 45 N 0.98 -1.09 -1.33 1.61 5.85 -0.50 0.38 115.31 121.21 1aj3 h LEU 45 Ca 0.25 0.06 0.12 0.00 0.84 0.00 0.00 57.88 59.16 1aj3 h LEU 45 Cb -0.01 0.32 -0.06 0.00 0.37 0.00 0.00 40.66 41.28 1aj3 h LEU 45 CO -0.05 -0.67 0.55 0.03 -0.34 0.00 0.00 178.44 177.96 1aj3 h ARG 46 N -1.07 0.68 -0.58 1.25 -0.00 -1.39 -0.02 114.38 113.25 1aj3 h ARG 46 Ca -0.09 -0.04 -0.04 0.00 -0.50 0.00 0.00 59.98 59.31 1aj3 h ARG 46 Cb 0.86 -0.15 -0.02 0.00 0.00 0.00 0.00 29.97 30.65 1aj3 h ARG 46 CO 0.09 0.45 0.21 -0.22 0.00 0.00 0.00 179.97 180.50 1aj3 h LYS 47 N 0.70 0.88 -0.36 0.04 3.11 -0.72 -0.48 116.57 119.74 1aj3 h LYS 47 Ca 0.40 -0.18 -0.01 0.00 -2.81 0.00 0.00 60.65 58.06 1aj3 h LYS 47 Cb 0.59 -0.13 -0.02 0.00 -1.00 0.00 0.00 32.23 31.67 1aj3 h LYS 47 CO -0.17 0.78 0.18 -0.22 -2.81 0.00 0.00 179.45 177.21 1aj3 h LYS 48 N 0.80 0.51 0.05 1.90 3.64 0.88 -0.41 116.57 123.95 1aj3 h LYS 48 Ca 0.19 -0.07 -0.00 0.00 -1.27 0.00 0.00 60.65 59.50 1aj3 h LYS 48 Cb 0.24 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 31.97 1aj3 h LYS 48 CO -0.01 0.44 -0.02 1.25 -2.27 0.00 0.00 179.45 178.84 1aj3 h HIS 49 N 0.45 -0.06 -0.65 1.91 2.76 -0.99 -0.35 115.15 118.23 1aj3 h HIS 49 Ca 0.13 -0.00 0.06 0.00 -2.20 0.00 0.00 60.37 58.35 1aj3 h HIS 49 Cb 0.09 0.02 -0.05 0.00 1.55 0.00 0.00 27.41 29.02 1aj3 h HIS 49 CO -0.02 0.00 0.36 0.87 -1.30 0.00 0.00 177.93 177.84 1aj3 h LYS 50 N -0.10 0.65 -0.20 5.26 6.56 -0.93 0.23 116.57 128.04 1aj3 h LYS 50 Ca -0.01 -0.04 -0.00 0.00 -1.06 0.00 0.00 60.65 59.54 1aj3 h LYS 50 Cb 0.08 -0.15 -0.01 0.00 -0.57 0.00 0.00 32.23 31.59 1aj3 h LYS 50 CO 0.01 0.43 0.11 -0.09 -2.06 0.00 0.00 179.45 177.85 1aj3 h ARG 51 N 0.67 0.27 -0.26 3.15 1.12 -0.82 -1.64 114.38 116.87 1aj3 h ARG 51 Ca 0.29 -0.03 0.03 0.00 -1.11 0.00 0.00 59.98 59.16 1aj3 h ARG 51 Cb 0.18 -0.05 -0.03 0.00 -0.01 0.00 0.00 29.97 30.05 1aj3 h ARG 51 CO -0.18 0.25 0.08 1.25 -3.11 0.00 0.00 179.97 178.26 1aj3 h LEU 52 N 0.22 0.08 -0.39 3.80 7.12 -0.47 -1.31 115.31 124.36 1aj3 h LEU 52 Ca 0.07 0.03 0.08 0.00 0.13 0.00 0.00 57.88 58.19 1aj3 h LEU 52 Cb 0.06 0.03 -0.09 0.00 -0.53 0.00 0.00 40.66 40.13 1aj3 h LEU 52 CO -0.01 0.08 -0.25 -0.33 -0.13 0.00 0.00 178.44 177.79 1aj3 h GLU 53 N 0.19 -0.18 -0.42 1.25 3.07 -0.24 0.13 114.58 118.38 1aj3 h GLU 53 Ca 0.11 0.01 0.05 0.00 -0.50 0.00 0.00 59.36 59.03 1aj3 h GLU 53 Cb 0.09 0.04 -0.04 0.00 -0.84 0.00 0.00 28.75 28.00 1aj3 h GLU 53 CO -0.13 -0.12 0.15 0.00 -1.40 0.00 0.00 179.01 177.52 1aj3 h ALA 54 N 0.97 0.50 -0.13 3.43 0.00 -0.88 -1.97 119.26 121.18 1aj3 h ALA 54 Ca 0.18 0.05 0.04 0.00 0.00 0.00 0.00 54.91 55.18 1aj3 h ALA 54 Cb 0.48 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.23 1aj3 h ALA 54 CO -0.50 -0.23 -0.19 0.93 0.00 0.00 0.00 179.25 179.26 1aj3 h GLU 55 N 0.32 -0.23 -0.75 0.00 5.08 0.00 -2.08 114.58 116.93 1aj3 h GLU 55 Ca 0.19 0.02 0.12 0.00 -1.00 0.00 0.00 59.36 58.69 1aj3 h GLU 55 Cb 0.17 0.05 -0.09 0.00 0.50 0.00 0.00 28.75 29.39 1aj3 h GLU 55 CO -0.19 -0.16 0.34 1.25 -1.00 0.00 0.00 179.01 179.25 1aj3 h LEU 56 N -0.24 0.37 -0.45 1.33 6.46 -0.35 0.23 115.31 122.66 1aj3 h LEU 56 Ca 0.10 0.09 0.06 0.00 -0.12 0.00 0.00 57.88 58.01 1aj3 h LEU 56 Cb 0.39 0.04 -0.06 0.00 -0.73 0.00 0.00 40.66 40.30 1aj3 h LEU 56 CO -0.27 0.18 0.13 0.00 -0.62 0.00 0.00 178.44 177.85 1aj3 h ALA 57 N 1.51 0.52 0.00 1.25 0.00 -0.68 -1.69 119.26 120.17 1aj3 h ALA 57 Ca 0.40 0.07 -0.03 0.00 0.00 0.00 0.00 54.91 55.35 1aj3 h ALA 57 Cb 0.54 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 1aj3 h ALA 57 CO -0.35 -0.27 -0.13 0.00 0.00 0.00 0.00 179.25 178.50 1aj3 h ALA 58 N 1.32 0.92 -0.06 0.00 0.00 -0.98 -3.26 119.26 117.20 1aj3 h ALA 58 Ca 0.22 -0.12 -0.09 0.00 0.00 0.00 0.00 54.91 54.92 1aj3 h ALA 58 Cb 0.24 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1aj3 h ALA 58 CO -0.25 0.17 -0.36 0.45 0.00 0.00 0.00 179.25 179.26 1aj3 h HIS 59 N 0.00 0.14 0.69 0.00 -0.00 0.36 -0.87 115.15 115.46 1aj3 h HIS 59 Ca -0.00 -0.03 -0.03 0.00 -0.00 0.00 0.00 60.37 60.30 1aj3 h HIS 59 Cb 1.03 -0.03 0.01 0.00 -0.00 0.00 0.00 27.41 28.42 1aj3 h HIS 59 CO 0.00 0.47 -0.33 0.93 -0.00 0.00 0.00 177.93 179.00 1aj3 h GLU 60 N 0.11 -0.89 -0.53 2.45 3.07 -1.51 -0.06 114.58 117.21 1aj3 h GLU 60 Ca 0.01 0.06 -0.02 0.00 -0.50 0.00 0.00 59.36 58.91 1aj3 h GLU 60 Cb 0.69 0.20 -0.02 0.00 -0.84 0.00 0.00 28.75 28.78 1aj3 h GLU 60 CO 0.05 -0.59 0.25 -1.35 -1.40 0.00 0.00 179.01 175.97 1aj3 h PRO 61 N -0.93 0.77 0.21 2.33 0.11 -1.75 -0.38 132.00 132.36 1aj3 h PRO 61 Ca -0.09 -0.12 0.01 0.00 0.11 0.00 0.00 66.00 65.91 1aj3 h PRO 61 Cb 0.71 -0.14 -0.03 0.00 0.11 0.00 0.00 31.00 31.65 1aj3 h PRO 61 CO 0.16 0.64 -0.32 0.00 -0.21 0.00 0.00 178.00 178.26 1aj3 h ALA 62 N 1.09 -0.61 -0.11 -0.75 0.00 -1.16 -1.66 119.26 116.06 1aj3 h ALA 62 Ca 0.18 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.91 1aj3 h ALA 62 Cb 0.12 0.50 0.00 0.00 0.00 0.00 0.00 17.79 18.42 1aj3 h ALA 62 CO -0.02 -0.89 -0.34 0.82 0.00 0.00 0.00 179.25 178.81 1aj3 h ILE 63 N -0.60 1.38 -0.71 0.00 2.04 -1.01 -3.21 117.51 115.39 1aj3 h ILE 63 Ca 0.01 -1.66 0.14 0.00 1.00 0.00 0.00 64.86 64.35 1aj3 h ILE 63 Cb 0.59 2.14 -0.13 0.00 -0.74 0.00 0.00 36.82 38.68 1aj3 h ILE 63 CO -0.13 0.49 -0.17 1.56 0.00 0.00 0.00 178.15 179.90 1aj3 h GLN 64 N 0.01 0.00 -0.56 2.37 7.50 -1.02 0.32 115.11 123.75 1aj3 h GLN 64 Ca -0.01 -0.00 0.11 0.00 0.50 0.00 0.00 58.65 59.25 1aj3 h GLN 64 Cb 0.96 -0.00 -0.10 0.00 0.05 0.00 0.00 27.48 28.40 1aj3 h GLN 64 CO 0.07 0.00 -0.03 0.78 -1.50 0.00 0.00 178.83 178.16 1aj3 h GLY 65 N 0.00 0.54 0.65 3.46 0.00 -1.31 0.16 103.07 106.57 1aj3 h GLY 65 Ca 0.34 0.10 0.05 0.00 0.00 0.00 0.00 47.33 47.82 1aj3 h GLY 65 CO -0.73 -0.18 0.15 -0.24 0.00 0.00 0.00 176.54 175.55 1aj3 h VAL 66 N 0.09 0.88 0.03 4.60 3.04 -0.43 -0.43 116.25 124.03 1aj3 h VAL 66 Ca 0.28 -0.11 0.02 0.00 -1.01 0.00 0.00 66.70 65.88 1aj3 h VAL 66 Cb 0.44 0.53 -0.03 0.00 -2.01 0.00 0.00 31.29 30.22 1aj3 h VAL 66 CO -0.49 0.06 -0.18 -0.07 -1.01 0.00 0.00 177.57 175.87 1aj3 h LEU 67 N 0.32 -0.53 -0.40 3.16 4.07 0.51 0.32 115.31 122.76 1aj3 h LEU 67 Ca 0.19 0.07 0.07 0.00 0.08 0.00 0.00 57.88 58.30 1aj3 h LEU 67 Cb 0.17 0.22 -0.07 0.00 1.08 0.00 0.00 40.66 42.06 1aj3 h LEU 67 CO -0.19 -0.25 -0.02 -0.78 -1.08 0.00 0.00 178.44 176.12 1aj3 h ASP 68 N -0.31 -0.20 0.14 -0.43 3.58 -0.30 0.84 116.42 119.73 1aj3 h ASP 68 Ca 0.05 0.10 0.01 0.00 0.42 0.00 0.00 57.03 57.61 1aj3 h ASP 68 Cb 0.37 0.18 -0.03 0.00 1.72 0.00 0.00 39.33 41.57 1aj3 h ASP 68 CO -0.16 -0.06 -0.24 0.74 -2.88 0.00 0.00 179.24 176.64 1aj3 h THR 69 N 0.09 0.47 -0.83 2.25 2.02 -0.57 -0.90 112.91 115.42 1aj3 h THR 69 Ca 0.20 0.00 0.11 0.00 0.77 0.00 0.00 66.41 67.48 1aj3 h THR 69 Cb 0.28 0.47 -0.08 0.00 -1.74 0.00 0.00 68.15 67.08 1aj3 h THR 69 CO -0.34 0.00 0.47 1.23 0.37 0.00 0.00 175.52 177.25 1aj3 h GLY 70 N -0.46 1.31 1.15 2.16 0.00 -0.40 -0.09 103.07 106.75 1aj3 h GLY 70 Ca 0.02 -0.30 0.02 0.00 0.00 0.00 0.00 47.33 47.08 1aj3 h GLY 70 CO -0.12 0.09 0.52 1.70 0.00 0.00 0.00 176.54 178.73 1aj3 h LYS 71 N 0.75 0.97 0.33 4.80 3.11 -0.22 -2.55 116.57 123.76 1aj3 h LYS 71 Ca 0.41 -0.06 0.00 0.00 -2.81 0.00 0.00 60.65 58.20 1aj3 h LYS 71 Cb 0.43 -0.22 -0.03 0.00 -1.00 0.00 0.00 32.23 31.41 1aj3 h LYS 71 CO -0.27 0.64 -0.42 -0.22 -2.81 0.00 0.00 179.45 176.37 1aj3 h LYS 72 N 1.00 -0.77 -0.96 1.90 3.11 0.37 -0.98 116.57 120.24 1aj3 h LYS 72 Ca 0.30 0.05 0.16 0.00 -2.81 0.00 0.00 60.65 58.35 1aj3 h LYS 72 Cb -0.02 0.17 -0.09 0.00 -1.00 0.00 0.00 32.23 31.30 1aj3 h LYS 72 CO -0.08 -0.51 0.61 -0.07 -2.81 0.00 0.00 179.45 176.58 1aj3 h LEU 73 N -0.80 0.75 0.16 5.20 3.38 -1.32 -1.73 115.31 120.95 1aj3 h LEU 73 Ca -0.02 0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1aj3 h LEU 73 Cb 0.74 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.40 1aj3 h LEU 73 CO -0.12 0.34 -0.09 0.28 0.09 0.00 0.00 178.44 178.94 1aj3 h SER 74 N 0.77 -0.22 -0.75 -0.43 0.02 -0.93 -2.50 113.55 109.50 1aj3 h SER 74 Ca 0.51 0.01 0.14 0.00 -0.84 0.00 0.00 61.79 61.61 1aj3 h SER 74 Cb 0.76 0.07 -0.09 0.00 0.14 0.00 0.00 62.40 63.28 1aj3 h SER 74 CO -0.27 -0.15 0.30 0.44 -1.14 0.00 0.00 176.83 176.00 1aj3 h ASP 75 N -0.24 0.27 0.00 3.07 3.32 -0.29 0.30 116.42 122.85 1aj3 h ASP 75 Ca -0.02 0.11 0.00 0.00 0.02 0.00 0.00 57.03 57.14 1aj3 h ASP 75 Cb 0.20 0.09 0.00 0.00 0.22 0.00 0.00 39.33 39.83 1aj3 h ASP 75 CO 0.02 0.10 0.00 0.47 -1.72 0.00 0.00 179.24 178.11 1aj3 n ASP 76 N -5.00 0.31 -4.37 6.45 8.00 -1.05 -4.84 116.55 116.04 1aj3 n ASP 76 Ca 0.14 -1.51 -0.38 0.00 0.71 0.00 0.00 54.79 53.75 1aj3 n ASP 76 Cb 0.41 -0.15 -0.06 0.00 -0.02 0.00 0.00 41.12 41.30 1aj3 n ASP 76 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1aj3 n ASN 77 N -0.25 -2.10 -4.76 -2.24 3.02 0.11 -4.87 115.26 104.17 1aj3 n ASN 77 Ca 0.00 -1.15 -0.40 0.00 -0.03 0.00 0.00 54.58 53.00 1aj3 n ASN 77 Cb 0.08 -2.13 -0.04 0.00 -0.61 0.00 0.00 39.78 37.07 1aj3 n ASN 77 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1aj3 s THR 78 N -3.40 3.41 -0.10 3.41 2.01 -0.97 -4.93 115.64 115.07 1aj3 s THR 78 Ca 0.69 1.41 -0.31 0.00 0.31 0.00 0.00 61.69 63.79 1aj3 s THR 78 Cb -0.39 -3.90 -0.09 0.00 0.01 0.00 0.00 72.50 68.13 1aj3 s THR 78 CO 0.98 0.34 2.03 0.00 -0.69 0.00 0.00 174.62 177.27 1aj3 n ILE 79 N 1.18 0.56 0.00 1.82 3.06 -1.26 -1.48 119.36 123.24 1aj3 n ILE 79 Ca -0.01 -0.22 0.00 0.00 -2.50 0.00 0.00 62.75 60.02 1aj3 n ILE 79 Cb 0.44 -2.19 0.00 0.00 0.54 0.00 0.00 39.64 38.44 1aj3 n ILE 79 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 1aj3 n GLY 80 N 4.97 1.65 0.33 4.50 0.00 -1.26 -4.98 105.19 110.40 1aj3 n GLY 80 Ca 0.25 0.00 0.21 0.00 0.00 0.00 0.00 46.02 46.48 1aj3 n GLY 80 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1aj3 h LYS 81 N 0.09 0.36 0.53 1.61 5.09 -1.59 -0.64 116.57 122.01 1aj3 h LYS 81 Ca 0.00 -0.02 -0.02 0.00 0.09 0.00 0.00 60.65 60.70 1aj3 h LYS 81 Cb 0.00 -0.08 -0.01 0.00 0.10 0.00 0.00 32.23 32.24 1aj3 h LYS 81 CO 0.00 0.24 -0.39 1.05 -2.09 0.00 0.00 179.45 178.26 1aj3 h GLU 82 N 0.37 -0.86 -0.63 0.07 9.09 -1.94 0.12 114.58 120.82 1aj3 h GLU 82 Ca 0.68 0.06 0.10 0.00 0.05 0.00 0.00 59.36 60.25 1aj3 h GLU 82 Cb 1.47 0.20 -0.07 0.00 -1.65 0.00 0.00 28.75 28.70 1aj3 h GLU 82 CO -0.58 -0.57 0.24 1.49 0.05 0.00 0.00 179.01 179.63 1aj3 h GLU 83 N -0.89 0.41 0.04 1.06 4.57 -1.59 -1.09 114.58 117.08 1aj3 h GLU 83 Ca -0.06 -0.02 0.02 0.00 -1.18 0.00 0.00 59.36 58.12 1aj3 h GLU 83 Cb 0.75 -0.09 -0.03 0.00 -0.16 0.00 0.00 28.75 29.22 1aj3 h GLU 83 CO 0.01 0.27 -0.18 0.82 -1.18 0.00 0.00 179.01 178.75 1aj3 h ILE 84 N 0.42 0.57 -0.73 2.32 2.04 -0.86 -0.72 117.51 120.56 1aj3 h ILE 84 Ca 0.32 0.00 0.10 0.00 1.00 0.00 0.00 64.86 66.28 1aj3 h ILE 84 Cb 0.40 0.57 -0.07 0.00 -0.74 0.00 0.00 36.82 36.98 1aj3 h ILE 84 CO -0.31 0.00 0.36 -0.61 0.00 0.00 0.00 178.15 177.59 1aj3 h GLN 85 N -0.32 0.59 -0.07 2.37 -0.00 -0.00 0.40 115.11 118.07 1aj3 h GLN 85 Ca 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 58.65 58.66 1aj3 h GLN 85 Cb 0.37 -0.13 -0.00 0.00 0.00 0.00 0.00 27.48 27.71 1aj3 h GLN 85 CO -0.14 0.39 0.04 1.96 0.00 0.00 0.00 178.83 181.08 1aj3 h GLN 86 N 0.60 0.09 -0.38 1.69 1.08 -0.69 -0.07 115.11 117.43 1aj3 h GLN 86 Ca 0.36 -0.01 -0.02 0.00 -1.45 0.00 0.00 58.65 57.53 1aj3 h GLN 86 Cb 0.39 -0.02 -0.02 0.00 -0.05 0.00 0.00 27.48 27.79 1aj3 h GLN 86 CO -0.28 0.09 0.15 0.00 -0.95 0.00 0.00 178.83 177.85 1aj3 h ARG 87 N 0.07 0.57 -0.58 1.46 3.08 -0.43 -2.10 114.38 116.45 1aj3 h ARG 87 Ca 0.03 -0.10 0.08 0.00 0.07 0.00 0.00 59.98 60.05 1aj3 h ARG 87 Cb 0.02 -0.09 -0.06 0.00 0.08 0.00 0.00 29.97 29.92 1aj3 h ARG 87 CO -0.00 0.55 0.23 1.25 -1.07 0.00 0.00 179.97 180.93 1aj3 h LEU 88 N 0.47 0.26 -1.32 3.04 6.46 -0.02 0.20 115.31 124.40 1aj3 h LEU 88 Ca 0.13 0.06 -0.03 0.00 -0.12 0.00 0.00 57.88 57.92 1aj3 h LEU 88 Cb 0.19 0.03 -0.02 0.00 -0.73 0.00 0.00 40.66 40.13 1aj3 h LEU 88 CO -0.01 0.17 0.16 0.00 -0.62 0.00 0.00 178.44 178.14 1aj3 h ALA 89 N 1.38 1.46 -0.18 1.25 0.00 -0.75 -1.64 119.26 120.78 1aj3 h ALA 89 Ca 0.28 -0.13 -0.15 0.00 0.00 0.00 0.00 54.91 54.91 1aj3 h ALA 89 Cb 0.31 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 1aj3 h ALA 89 CO -0.26 0.41 -0.51 -0.56 0.00 0.00 0.00 179.25 178.32 1aj3 h GLN 90 N 0.62 0.50 0.19 0.00 3.07 -0.40 -2.75 115.11 116.34 1aj3 h GLN 90 Ca 0.15 -0.29 -0.01 0.00 0.09 0.00 0.00 58.65 58.59 1aj3 h GLN 90 Cb 0.15 0.03 -0.00 0.00 0.08 0.00 0.00 27.48 27.73 1aj3 h GLN 90 CO -0.01 0.89 -0.11 0.35 0.09 0.00 0.00 178.83 180.03 1aj3 h PHE 91 N 0.39 -0.29 -0.12 0.06 3.04 0.23 -0.18 116.94 120.06 1aj3 h PHE 91 Ca 0.02 -0.00 0.04 0.00 3.98 0.00 0.00 57.97 62.00 1aj3 h PHE 91 Cb 1.03 0.10 -0.05 0.00 2.56 0.00 0.00 35.95 39.59 1aj3 h PHE 91 CO 0.04 -0.18 -0.16 0.28 -2.02 0.00 0.00 178.31 176.27 1aj3 h VAL 92 N -0.29 0.58 -0.31 1.41 2.07 -1.39 0.11 116.25 118.43 1aj3 h VAL 92 Ca -0.02 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.57 1aj3 h VAL 92 Cb 0.24 0.58 -0.08 0.00 -1.52 0.00 0.00 31.29 30.51 1aj3 h VAL 92 CO 0.03 0.00 -0.30 -0.78 0.02 0.00 0.00 177.57 176.54 1aj3 h ASP 93 N -0.20 -0.96 0.03 0.57 3.58 -1.26 0.29 116.42 118.47 1aj3 h ASP 93 Ca 0.09 0.17 0.03 0.00 0.42 0.00 0.00 57.03 57.74 1aj3 h ASP 93 Cb 0.34 0.45 -0.05 0.00 1.72 0.00 0.00 39.33 41.79 1aj3 h ASP 93 CO -0.24 -0.31 -0.36 0.45 -2.88 0.00 0.00 179.24 175.89 1aj3 h HIS 94 N -0.27 -1.01 -0.53 0.28 3.86 -0.31 -1.38 115.15 115.78 1aj3 h HIS 94 Ca 0.15 0.03 0.04 0.00 -1.16 0.00 0.00 60.37 59.43 1aj3 h HIS 94 Cb 0.52 0.44 -0.03 0.00 1.06 0.00 0.00 27.41 29.40 1aj3 h HIS 94 CO -0.47 -0.46 0.35 2.35 0.86 0.00 0.00 177.93 180.56 1aj3 h TRP 95 N -0.54 0.54 -0.58 2.45 7.01 -0.32 -1.65 115.95 122.86 1aj3 h TRP 95 Ca 0.05 0.01 0.05 0.00 2.11 0.00 0.00 58.89 61.11 1aj3 h TRP 95 Cb 0.61 -0.18 -0.05 0.00 -2.10 0.00 0.00 29.16 27.44 1aj3 h TRP 95 CO -0.36 0.31 0.32 1.57 -2.79 0.00 0.00 178.44 177.48 1aj3 h LYS 96 N 0.55 0.59 -0.24 2.65 5.09 0.66 0.12 116.57 125.99 1aj3 h LYS 96 Ca 0.22 -0.04 0.01 0.00 0.09 0.00 0.00 60.65 60.93 1aj3 h LYS 96 Cb 0.18 -0.13 -0.02 0.00 0.10 0.00 0.00 32.23 32.36 1aj3 h LYS 96 CO -0.06 0.39 0.13 0.93 -2.09 0.00 0.00 179.45 178.75 1aj3 h GLU 97 N 0.61 0.26 -0.47 0.07 4.39 -0.83 -0.85 114.58 117.76 1aj3 h GLU 97 Ca 0.25 -0.02 0.06 0.00 0.34 0.00 0.00 59.36 59.99 1aj3 h GLU 97 Cb 0.13 -0.06 -0.05 0.00 -0.10 0.00 0.00 28.75 28.67 1aj3 h GLU 97 CO -0.15 0.17 0.18 -0.07 -1.16 0.00 0.00 179.01 177.99 1aj3 h LEU 98 N 0.27 0.21 0.08 1.33 3.38 -1.03 0.69 115.31 120.24 1aj3 h LEU 98 Ca 0.09 0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.13 1aj3 h LEU 98 Cb 0.01 0.02 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 1aj3 h LEU 98 CO -0.05 0.15 -0.22 0.50 0.09 0.00 0.00 178.44 178.91 1aj3 h LYS 99 N 0.37 -0.38 -0.26 1.13 1.63 -0.29 0.57 116.57 119.34 1aj3 h LYS 99 Ca 0.22 0.03 0.06 0.00 -0.85 0.00 0.00 60.65 60.10 1aj3 h LYS 99 Cb 0.21 0.09 -0.06 0.00 -0.60 0.00 0.00 32.23 31.87 1aj3 h LYS 99 CO -0.21 -0.25 -0.10 1.96 -3.45 0.00 0.00 179.45 177.40 1aj3 h GLN 100 N -0.39 -0.05 -0.52 1.90 1.08 -0.65 -1.59 115.11 114.88 1aj3 h GLN 100 Ca 0.04 0.00 0.10 0.00 -1.45 0.00 0.00 58.65 57.34 1aj3 h GLN 100 Cb 0.43 0.01 -0.08 0.00 -0.05 0.00 0.00 27.48 27.79 1aj3 h GLN 100 CO -0.15 -0.03 0.05 1.25 -0.95 0.00 0.00 178.83 179.00 1aj3 h LEU 101 N -0.05 -0.11 -0.46 1.46 5.85 -0.36 -1.30 115.31 120.33 1aj3 h LEU 101 Ca 0.13 0.11 0.09 0.00 0.84 0.00 0.00 57.88 59.06 1aj3 h LEU 101 Cb 0.25 0.18 -0.08 0.00 0.37 0.00 0.00 40.66 41.38 1aj3 h LEU 101 CO -0.30 -0.03 -0.06 0.00 -0.34 0.00 0.00 178.44 177.71 1aj3 h ALA 102 N 1.44 0.37 -0.36 1.25 0.00 0.05 0.57 119.26 122.58 1aj3 h ALA 102 Ca 0.27 0.16 0.05 0.00 0.00 0.00 0.00 54.91 55.39 1aj3 h ALA 102 Cb 0.39 0.30 -0.05 0.00 0.00 0.00 0.00 17.79 18.43 1aj3 h ALA 102 CO -0.39 -0.42 0.08 0.00 0.00 0.00 0.00 179.25 178.52 1aj3 h ALA 103 N 1.44 0.40 -0.77 0.00 0.00 -0.65 -1.48 119.26 118.20 1aj3 h ALA 103 Ca 0.23 0.07 0.05 0.00 0.00 0.00 0.00 54.91 55.25 1aj3 h ALA 103 Cb 0.35 0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.16 1aj3 h ALA 103 CO -0.43 -0.32 0.47 0.00 0.00 0.00 0.00 179.25 178.97 1aj3 h ALA 104 N 1.27 1.04 -0.97 0.00 0.00 -0.39 -1.58 119.26 118.62 1aj3 h ALA 104 Ca 0.17 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.12 1aj3 h ALA 104 Cb 0.19 -0.21 -0.06 0.00 0.00 0.00 0.00 17.79 17.71 1aj3 h ALA 104 CO -0.22 0.21 0.63 0.00 0.00 0.00 0.00 179.25 179.88 1aj3 h ARG 105 N 0.88 1.17 -1.00 0.00 3.08 -0.02 -1.74 114.38 116.75 1aj3 h ARG 105 Ca 0.33 -0.07 0.09 0.00 0.07 0.00 0.00 59.98 60.40 1aj3 h ARG 105 Cb 0.13 -0.26 -0.07 0.00 0.08 0.00 0.00 29.97 29.84 1aj3 h ARG 105 CO -0.16 0.78 0.64 0.78 -1.07 0.00 0.00 179.97 180.94 1aj3 h GLY 106 N 1.21 1.56 1.00 0.04 0.00 -0.32 -3.51 103.07 103.05 1aj3 h GLY 106 Ca 0.39 -0.45 0.00 0.00 0.00 0.00 0.00 47.33 47.27 1aj3 h GLY 106 CO -0.13 0.27 0.00 -0.18 0.00 0.00 0.00 176.54 176.49