#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 0.55 -0.35 -0.41 4.20 -2.06 -2.32 115.11 114.73 1aj3 h GLN 11 Ca 0.00 -0.03 0.07 0.00 0.06 0.00 0.00 58.65 58.75 1aj3 h GLN 11 Cb 0.00 -0.13 -0.06 0.00 0.30 0.00 0.00 27.48 27.59 1aj3 h GLN 11 CO 0.00 0.37 -0.07 0.35 -0.67 0.00 0.00 178.83 178.81 1aj3 h PHE 12 N 0.57 -0.15 -0.65 2.96 3.57 -2.00 0.39 116.94 121.63 1aj3 h PHE 12 Ca 0.29 0.03 0.14 0.00 3.53 0.00 0.00 57.97 61.96 1aj3 h PHE 12 Cb 0.24 0.12 -0.11 0.00 2.79 0.00 0.00 35.95 38.99 1aj3 h PHE 12 CO -0.11 -0.14 0.06 0.74 -2.23 0.00 0.00 178.31 176.64 1aj3 h PHE 13 N 0.02 0.06 0.30 0.41 0.04 -1.86 0.30 116.94 116.20 1aj3 h PHE 13 Ca 0.17 0.04 -0.01 0.00 2.80 0.00 0.00 57.97 60.97 1aj3 h PHE 13 Cb 0.25 0.07 0.00 0.00 2.20 0.00 0.00 35.95 38.48 1aj3 h PHE 13 CO -0.31 -0.14 -0.15 -0.09 -0.60 0.00 0.00 178.31 177.03 1aj3 h ARG 14 N 0.17 -0.39 -0.71 1.51 1.12 -1.04 -0.98 114.38 114.05 1aj3 h ARG 14 Ca 0.35 0.03 0.14 0.00 -1.11 0.00 0.00 59.98 59.39 1aj3 h ARG 14 Cb 0.57 0.09 -0.10 0.00 -0.01 0.00 0.00 29.97 30.52 1aj3 h ARG 14 CO -0.52 -0.26 0.20 -0.44 -3.11 0.00 0.00 179.97 175.84 1aj3 h ASP 15 N -0.41 0.09 0.47 -3.80 3.32 0.68 0.23 116.42 117.00 1aj3 h ASP 15 Ca -0.04 0.13 -0.02 0.00 0.02 0.00 0.00 57.03 57.12 1aj3 h ASP 15 Cb 0.32 0.15 0.00 0.00 0.22 0.00 0.00 39.33 40.02 1aj3 h ASP 15 CO 0.06 0.02 -0.24 0.24 -1.72 0.00 0.00 179.24 177.59 1aj3 h MET 16 N 0.32 -0.63 -0.60 3.56 2.86 -0.12 -0.73 114.93 119.59 1aj3 h MET 16 Ca 0.39 0.04 0.10 0.00 -2.06 0.00 0.00 59.70 58.17 1aj3 h MET 16 Cb 0.62 0.14 -0.08 0.00 0.06 0.00 0.00 31.60 32.35 1aj3 h MET 16 CO -0.45 -0.42 0.19 -0.44 1.06 0.00 0.00 176.91 176.85 1aj3 h ASP 17 N -0.66 0.15 -0.16 1.22 5.19 -0.30 0.20 116.42 122.06 1aj3 h ASP 17 Ca -0.06 0.09 0.05 0.00 -0.62 0.00 0.00 57.03 56.49 1aj3 h ASP 17 Cb 0.52 0.09 -0.06 0.00 0.18 0.00 0.00 39.33 40.06 1aj3 h ASP 17 CO 0.09 0.09 -0.24 -2.24 -3.12 0.00 0.00 179.24 173.82 1aj3 h ASP 18 N 0.35 -0.74 0.62 6.45 3.04 -0.20 0.59 116.42 126.54 1aj3 h ASP 18 Ca 0.31 0.12 -0.03 0.00 -3.24 0.00 0.00 57.03 54.19 1aj3 h ASP 18 Cb 0.41 0.34 0.01 0.00 -1.04 0.00 0.00 39.33 39.04 1aj3 h ASP 18 CO -0.34 -0.28 -0.30 1.05 -2.04 0.00 0.00 179.24 177.33 1aj3 h GLU 19 N -0.29 -0.81 -0.99 4.15 4.11 -0.17 0.14 114.58 120.73 1aj3 h GLU 19 Ca 0.11 0.05 0.27 0.00 0.07 0.00 0.00 59.36 59.86 1aj3 h GLU 19 Cb 0.45 0.18 -0.13 0.00 0.50 0.00 0.00 28.75 29.75 1aj3 h GLU 19 CO -0.32 -0.53 0.57 0.93 0.07 0.00 0.00 179.01 179.72 1aj3 h GLU 20 N -0.85 0.46 -0.55 1.06 4.39 -0.28 1.07 114.58 119.88 1aj3 h GLU 20 Ca -0.09 -0.03 -0.08 0.00 0.34 0.00 0.00 59.36 59.51 1aj3 h GLU 20 Cb 0.65 -0.10 -0.02 0.00 -0.10 0.00 0.00 28.75 29.17 1aj3 h GLU 20 CO 0.14 0.31 0.03 0.77 -1.16 0.00 0.00 179.01 179.10 1aj3 h SER 21 N 0.48 0.89 -0.56 1.42 0.02 0.97 -2.73 113.55 114.04 1aj3 h SER 21 Ca 0.67 -0.22 0.08 0.00 -0.84 0.00 0.00 61.79 61.48 1aj3 h SER 21 Cb 1.37 -0.24 -0.06 0.00 0.14 0.00 0.00 62.40 63.61 1aj3 h SER 21 CO -0.53 0.93 0.22 -0.25 -1.14 0.00 0.00 176.83 176.06 1aj3 h TRP 22 N 0.86 0.38 -0.13 3.45 7.01 0.40 0.20 115.95 128.12 1aj3 h TRP 22 Ca 0.17 0.03 0.04 0.00 2.11 0.00 0.00 58.89 61.24 1aj3 h TRP 22 Cb 0.46 -0.09 -0.07 0.00 -2.10 0.00 0.00 29.16 27.37 1aj3 h TRP 22 CO 0.03 0.12 -0.41 0.82 -2.79 0.00 0.00 178.44 176.21 1aj3 h ILE 23 N 0.41 0.16 -0.90 2.65 1.08 -1.07 0.36 117.51 120.20 1aj3 h ILE 23 Ca 0.27 0.00 0.11 0.00 -0.39 0.00 0.00 64.86 64.85 1aj3 h ILE 23 Cb 0.29 0.16 -0.08 0.00 -3.07 0.00 0.00 36.82 34.12 1aj3 h ILE 23 CO -0.26 0.00 0.53 0.50 -0.69 0.00 0.00 178.15 178.23 1aj3 h LYS 24 N -0.49 0.82 -0.54 2.37 3.11 -1.22 -0.75 116.57 119.88 1aj3 h LYS 24 Ca 0.08 -0.05 -0.03 0.00 -2.81 0.00 0.00 60.65 57.84 1aj3 h LYS 24 Cb 0.62 -0.19 -0.02 0.00 -1.00 0.00 0.00 32.23 31.64 1aj3 h LYS 24 CO -0.39 0.54 0.22 1.49 -2.81 0.00 0.00 179.45 178.50 1aj3 h GLU 25 N 0.85 0.80 0.01 1.90 4.57 0.10 -0.64 114.58 122.17 1aj3 h GLU 25 Ca 0.45 -0.14 -0.00 0.00 -1.18 0.00 0.00 59.36 58.48 1aj3 h GLU 25 Cb 0.46 -0.13 0.00 0.00 -0.16 0.00 0.00 28.75 28.92 1aj3 h GLU 25 CO -0.27 0.70 -0.00 -0.22 -1.18 0.00 0.00 179.01 178.03 1aj3 h LYS 26 N 0.73 -0.01 -0.53 1.92 1.63 0.68 0.24 116.57 121.23 1aj3 h LYS 26 Ca 0.18 0.00 0.08 0.00 -0.85 0.00 0.00 60.65 60.06 1aj3 h LYS 26 Cb 0.19 0.00 -0.06 0.00 -0.60 0.00 0.00 32.23 31.76 1aj3 h LYS 26 CO -0.02 0.07 0.19 -0.22 -3.45 0.00 0.00 179.45 176.02 1aj3 h LYS 27 N -0.09 0.35 -0.46 1.90 1.63 -1.02 0.29 116.57 119.18 1aj3 h LYS 27 Ca -0.00 -0.02 -0.03 0.00 -0.85 0.00 0.00 60.65 59.75 1aj3 h LYS 27 Cb 0.09 -0.08 -0.02 0.00 -0.60 0.00 0.00 32.23 31.61 1aj3 h LYS 27 CO 0.00 0.23 0.18 1.25 -3.45 0.00 0.00 179.45 177.66 1aj3 h LEU 28 N 0.36 0.60 0.34 5.20 6.46 -0.74 -1.42 115.31 126.12 1aj3 h LEU 28 Ca 0.26 -0.07 -0.01 0.00 -0.12 0.00 0.00 57.88 57.94 1aj3 h LEU 28 Cb 0.30 -0.15 -0.01 0.00 -0.73 0.00 0.00 40.66 40.07 1aj3 h LEU 28 CO -0.27 0.55 -0.22 0.25 -0.62 0.00 0.00 178.44 178.14 1aj3 h LEU 29 N 0.66 -0.55 -1.22 2.25 5.85 0.15 0.49 115.31 122.95 1aj3 h LEU 29 Ca 0.16 0.04 0.06 0.00 0.84 0.00 0.00 57.88 58.97 1aj3 h LEU 29 Cb 0.14 0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.29 1aj3 h LEU 29 CO -0.01 -0.34 0.55 0.58 -0.34 0.00 0.00 178.44 178.87 1aj3 h VAL 30 N -0.54 1.07 -0.09 1.05 2.07 -1.02 0.37 116.25 119.16 1aj3 h VAL 30 Ca -0.03 -0.33 -0.07 0.00 0.82 0.00 0.00 66.70 67.09 1aj3 h VAL 30 Cb 0.45 0.02 -0.01 0.00 -1.52 0.00 0.00 31.29 30.23 1aj3 h VAL 30 CO 0.03 0.17 -0.28 0.28 0.02 0.00 0.00 177.57 177.80 1aj3 h SER 31 N 0.96 0.15 0.90 0.57 0.02 -0.53 -2.73 113.55 112.90 1aj3 h SER 31 Ca 0.36 -0.05 -0.23 0.00 -0.84 0.00 0.00 61.79 61.04 1aj3 h SER 31 Cb 0.18 -0.04 -0.03 0.00 0.14 0.00 0.00 62.40 62.65 1aj3 h SER 31 CO -0.13 0.44 -1.13 -1.28 -1.14 0.00 0.00 176.83 173.59 1aj3 h SER 32 N 0.14 0.00 0.57 3.07 0.87 0.25 -3.36 113.55 115.09 1aj3 h SER 32 Ca 0.02 -0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 60.55 1aj3 h SER 32 Cb 0.57 -0.00 0.01 0.00 -0.44 0.00 0.00 62.40 62.54 1aj3 h SER 32 CO 0.04 1.00 -0.28 -0.33 -0.53 0.00 0.00 176.83 176.74 1aj3 h GLU 33 N 0.00 -0.74 0.00 2.24 3.07 -0.10 -3.44 114.58 115.61 1aj3 h GLU 33 Ca -0.06 0.05 0.00 0.00 -0.50 0.00 0.00 59.36 58.85 1aj3 h GLU 33 Cb 1.82 0.17 0.00 0.00 -0.84 0.00 0.00 28.75 29.89 1aj3 h GLU 33 CO 0.12 -0.45 0.00 -0.40 -1.40 0.00 0.00 179.01 176.88 1aj3 n ASP 34 N -5.37 0.00 0.00 1.42 5.75 -1.12 -2.83 116.55 114.40 1aj3 n ASP 34 Ca -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.66 1aj3 n ASP 34 Cb 0.34 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.43 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 0.00 0.00 -2.58 2.11 0.18 -1.26 -5.14 117.16 110.46 1aj3 n TYR 35 Ca 0.00 0.00 0.00 0.00 1.88 0.00 0.00 57.90 59.78 1aj3 n TYR 35 Cb 0.00 0.00 0.00 0.00 -0.38 0.00 0.00 39.34 38.96 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 -2.08 0.00 0.00 176.86 175.19 1aj3 n GLY 36 N 0.00 2.49 3.63 -7.48 0.00 -1.13 -4.46 105.19 98.25 1aj3 n GLY 36 Ca 0.00 -0.29 -0.43 0.00 0.00 0.00 0.00 46.02 45.31 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 0.00 3.73 0.07 1.61 1.81 -1.26 -4.89 118.95 120.01 1aj3 s ARG 37 Ca 0.00 2.08 -0.27 0.00 -1.72 0.00 0.00 55.73 55.83 1aj3 s ARG 37 Cb 0.00 -4.17 -0.17 0.00 -0.45 0.00 0.00 34.95 30.16 1aj3 s ARG 37 CO 0.00 -1.41 1.61 0.22 -0.68 0.00 0.00 175.30 175.05 1aj3 h ASP 38 N 11.89 -0.30 -0.11 0.23 1.82 -1.97 -1.51 116.42 126.46 1aj3 h ASP 38 Ca -0.41 -0.04 0.01 0.00 -0.39 0.00 0.00 57.03 56.20 1aj3 h ASP 38 Cb 1.20 0.08 -0.02 0.00 0.68 0.00 0.00 39.33 41.28 1aj3 h ASP 38 CO 0.97 -0.16 -0.10 0.25 -1.61 0.00 0.00 179.24 178.59 1aj3 h LEU 39 N -0.43 -0.36 -5.53 2.28 5.85 -1.96 -2.24 115.31 112.92 1aj3 h LEU 39 Ca -0.04 0.05 -0.75 0.00 0.84 0.00 0.00 57.88 57.99 1aj3 h LEU 39 Cb 0.32 0.15 -0.24 0.00 0.37 0.00 0.00 40.66 41.27 1aj3 h LEU 39 CO 0.06 -0.06 1.17 1.07 -0.34 0.00 0.00 178.44 180.34 1aj3 n THR 40 N -3.26 4.81 -0.27 1.05 5.66 -1.23 -4.76 114.28 116.28 1aj3 n THR 40 Ca -0.00 -4.80 0.01 0.00 -3.05 0.00 0.00 64.05 56.20 1aj3 n THR 40 Cb 0.06 -1.53 0.13 0.00 -1.55 0.00 0.00 70.33 67.44 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 3.98 1.16 0.92 1.09 0.00 -0.63 0.06 103.07 109.65 1aj3 h GLY 41 Ca 0.56 -0.30 -0.04 0.00 0.00 0.00 0.00 47.33 47.54 1aj3 h GLY 41 CO 1.27 0.16 -0.47 -0.24 0.00 0.00 0.00 176.54 177.26 1aj3 h VAL 42 N 0.78 0.00 -0.72 4.60 3.04 -1.85 0.79 116.25 122.88 1aj3 h VAL 42 Ca 0.35 0.00 0.05 0.00 -1.01 0.00 0.00 66.70 66.09 1aj3 h VAL 42 Cb 0.26 0.00 -0.04 0.00 -2.01 0.00 0.00 31.29 29.50 1aj3 h VAL 42 CO -0.21 0.00 0.47 -0.61 -1.01 0.00 0.00 177.57 176.21 1aj3 h GLN 43 N -1.28 0.79 0.10 4.17 -0.00 -1.94 -1.11 115.11 115.85 1aj3 h GLN 43 Ca -0.13 -0.05 -0.00 0.00 -0.00 0.00 0.00 58.65 58.47 1aj3 h GLN 43 Cb 0.99 -0.18 0.00 0.00 0.00 0.00 0.00 27.48 28.29 1aj3 h GLN 43 CO 0.18 0.52 -0.05 -0.97 0.00 0.00 0.00 178.83 178.52 1aj3 h ASN 44 N 0.82 -0.11 -0.07 -0.69 -1.24 -0.72 -0.62 115.58 112.94 1aj3 h ASN 44 Ca 0.30 -0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.31 1aj3 h ASN 44 Cb 0.15 0.03 -0.00 0.00 0.73 0.00 0.00 38.32 39.22 1aj3 h ASN 44 CO -0.09 -0.07 0.05 -0.07 -1.29 0.00 0.00 177.43 175.95 1aj3 h LEU 45 N -0.14 0.08 -0.86 0.34 3.38 -0.24 -2.04 115.31 115.83 1aj3 h LEU 45 Ca -0.01 -0.00 0.15 0.00 0.09 0.00 0.00 57.88 58.11 1aj3 h LEU 45 Cb 0.11 -0.02 -0.10 0.00 0.09 0.00 0.00 40.66 40.74 1aj3 h LEU 45 CO 0.02 0.06 0.45 0.03 0.09 0.00 0.00 178.44 179.09 1aj3 h ARG 46 N 0.10 0.60 -0.32 1.13 -0.00 -1.05 0.19 114.38 115.04 1aj3 h ARG 46 Ca 0.03 -0.04 -0.00 0.00 -0.50 0.00 0.00 59.98 59.47 1aj3 h ARG 46 Cb -0.01 -0.14 -0.02 0.00 0.00 0.00 0.00 29.97 29.81 1aj3 h ARG 46 CO -0.01 0.40 0.19 1.57 0.00 0.00 0.00 179.97 182.12 1aj3 h LYS 47 N 0.62 0.43 -0.44 0.04 2.10 -0.57 -1.81 116.57 116.95 1aj3 h LYS 47 Ca 0.47 -0.04 -0.00 0.00 -2.00 0.00 0.00 60.65 59.08 1aj3 h LYS 47 Cb 0.69 -0.09 -0.02 0.00 -0.90 0.00 0.00 32.23 31.91 1aj3 h LYS 47 CO -0.37 0.33 0.27 0.87 -2.00 0.00 0.00 179.45 178.54 1aj3 h LYS 48 N 0.41 0.59 -0.48 0.07 1.57 -0.43 -2.70 116.57 115.59 1aj3 h LYS 48 Ca 0.11 -0.05 0.10 0.00 -1.87 0.00 0.00 60.65 58.94 1aj3 h LYS 48 Cb 0.01 -0.12 -0.09 0.00 0.08 0.00 0.00 32.23 32.10 1aj3 h LYS 48 CO -0.02 0.43 -0.13 1.25 -0.57 0.00 0.00 179.45 180.41 1aj3 h HIS 49 N 0.58 -0.28 -0.53 -1.35 2.76 -0.30 -0.75 115.15 115.28 1aj3 h HIS 49 Ca 0.16 0.04 0.11 0.00 -2.20 0.00 0.00 60.37 58.48 1aj3 h HIS 49 Cb -0.01 0.20 -0.10 0.00 1.55 0.00 0.00 27.41 29.05 1aj3 h HIS 49 CO -0.03 -0.22 -0.08 0.87 -1.30 0.00 0.00 177.93 177.17 1aj3 h LYS 50 N -0.01 0.04 -0.97 5.26 1.79 -1.01 0.20 116.57 121.87 1aj3 h LYS 50 Ca 0.23 -0.00 0.03 0.00 -2.18 0.00 0.00 60.65 58.73 1aj3 h LYS 50 Cb 0.36 -0.01 -0.05 0.00 -1.58 0.00 0.00 32.23 30.95 1aj3 h LYS 50 CO -0.50 0.03 0.64 -0.09 -1.08 0.00 0.00 179.45 178.44 1aj3 h ARG 51 N 0.04 1.21 0.24 3.15 2.43 -1.08 -2.39 114.38 117.98 1aj3 h ARG 51 Ca 0.26 -0.07 -0.01 0.00 -0.81 0.00 0.00 59.98 59.35 1aj3 h ARG 51 Cb 0.41 -0.27 0.00 0.00 -0.42 0.00 0.00 29.97 29.68 1aj3 h ARG 51 CO -0.51 0.80 -0.12 1.25 -1.51 0.00 0.00 179.97 179.89 1aj3 h LEU 52 N 1.25 -0.28 -0.80 3.80 6.46 0.62 -1.83 115.31 124.54 1aj3 h LEU 52 Ca 0.38 0.01 0.18 0.00 -0.12 0.00 0.00 57.88 58.32 1aj3 h LEU 52 Cb -0.03 0.07 -0.11 0.00 -0.73 0.00 0.00 40.66 39.86 1aj3 h LEU 52 CO -0.11 -0.20 0.27 -0.33 -0.62 0.00 0.00 178.44 177.45 1aj3 h GLU 53 N -0.33 0.33 0.61 1.25 4.39 -0.36 0.44 114.58 120.91 1aj3 h GLU 53 Ca -0.03 -0.02 -0.03 0.00 0.34 0.00 0.00 59.36 59.62 1aj3 h GLU 53 Cb 0.25 -0.08 0.01 0.00 -0.10 0.00 0.00 28.75 28.83 1aj3 h GLU 53 CO 0.05 0.22 -0.29 0.00 -1.16 0.00 0.00 179.01 177.83 1aj3 h ALA 54 N 1.63 -0.81 -0.99 3.43 0.00 -1.13 -0.28 119.26 121.11 1aj3 h ALA 54 Ca 0.46 -0.19 0.14 0.00 0.00 0.00 0.00 54.91 55.32 1aj3 h ALA 54 Cb 0.81 0.31 -0.09 0.00 0.00 0.00 0.00 17.79 18.82 1aj3 h ALA 54 CO -0.50 -0.93 0.62 1.49 0.00 0.00 0.00 179.25 179.93 1aj3 h GLU 55 N -0.86 0.89 0.02 0.00 4.22 -0.42 -0.71 114.58 117.72 1aj3 h GLU 55 Ca -0.08 -0.05 -0.00 0.00 0.08 0.00 0.00 59.36 59.30 1aj3 h GLU 55 Cb 0.64 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 29.69 1aj3 h GLU 55 CO 0.14 0.59 -0.01 1.25 -2.18 0.00 0.00 179.01 178.79 1aj3 h LEU 56 N 0.91 -0.03 -1.87 1.64 5.85 0.13 -2.07 115.31 119.87 1aj3 h LEU 56 Ca 0.51 -0.11 -0.03 0.00 0.84 0.00 0.00 57.88 59.10 1aj3 h LEU 56 Cb 0.61 0.01 -0.00 0.00 0.37 0.00 0.00 40.66 41.64 1aj3 h LEU 56 CO -0.28 0.09 -0.12 0.00 -0.34 0.00 0.00 178.44 177.78 1aj3 h ALA 57 N 0.83 1.58 0.05 1.25 0.00 -0.13 -2.85 119.26 119.98 1aj3 h ALA 57 Ca -0.00 -0.11 -0.27 0.00 0.00 0.00 0.00 54.91 54.53 1aj3 h ALA 57 Cb 0.13 -0.02 0.02 0.00 0.00 0.00 0.00 17.79 17.92 1aj3 h ALA 57 CO 0.01 0.15 -1.10 0.00 0.00 0.00 0.00 179.25 178.31 1aj3 h ALA 58 N 1.88 0.13 0.00 0.00 0.00 -0.84 -3.30 119.26 117.14 1aj3 h ALA 58 Ca -0.00 -0.73 -0.01 0.00 0.00 0.00 0.00 54.91 54.16 1aj3 h ALA 58 Cb 0.25 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 1aj3 h ALA 58 CO 0.02 0.73 -0.05 1.12 0.00 0.00 0.00 179.25 181.06 1aj3 h HIS 59 N 0.31 0.00 0.77 0.00 2.07 -1.17 -2.49 115.15 114.64 1aj3 h HIS 59 Ca -0.14 0.00 -0.04 0.00 -2.85 0.00 0.00 60.37 57.34 1aj3 h HIS 59 Cb 1.76 0.00 0.01 0.00 2.57 0.00 0.00 27.41 31.75 1aj3 h HIS 59 CO 0.10 0.05 -0.37 0.93 -3.07 0.00 0.00 177.93 175.57 1aj3 h GLU 60 N 0.00 -1.00 -1.01 5.12 3.07 -1.58 0.34 114.58 119.52 1aj3 h GLU 60 Ca -0.00 0.07 0.04 0.00 -0.50 0.00 0.00 59.36 58.97 1aj3 h GLU 60 Cb 0.83 0.23 -0.06 0.00 -0.84 0.00 0.00 28.75 28.90 1aj3 h GLU 60 CO 0.01 -0.67 0.66 -1.35 -1.40 0.00 0.00 179.01 176.26 1aj3 h PRO 61 N -1.06 1.23 -0.43 2.33 0.11 -1.69 -2.19 132.00 130.30 1aj3 h PRO 61 Ca -0.11 -0.07 -0.00 0.00 0.11 0.00 0.00 66.00 65.93 1aj3 h PRO 61 Cb 0.79 -0.28 -0.02 0.00 0.11 0.00 0.00 31.00 31.61 1aj3 h PRO 61 CO 0.17 0.82 0.26 0.00 -0.21 0.00 0.00 178.00 179.04 1aj3 h ALA 62 N 1.42 0.54 0.45 -0.75 0.00 -1.32 -1.58 119.26 118.02 1aj3 h ALA 62 Ca 0.40 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.23 1aj3 h ALA 62 Cb 0.01 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.63 1aj3 h ALA 62 CO -0.13 0.03 -0.22 0.82 0.00 0.00 0.00 179.25 179.76 1aj3 h ILE 63 N 0.56 0.56 -0.52 0.00 5.03 0.05 -2.49 117.51 120.70 1aj3 h ILE 63 Ca 0.15 -0.04 0.10 0.00 -0.12 0.00 0.00 64.86 64.95 1aj3 h ILE 63 Cb -0.00 0.58 -0.11 0.00 -3.03 0.00 0.00 36.82 34.26 1aj3 h ILE 63 CO -0.03 0.01 -0.24 -0.61 -0.68 0.00 0.00 178.15 176.60 1aj3 h GLN 64 N -0.63 -0.11 -0.53 2.37 4.15 -1.28 -0.44 115.11 118.63 1aj3 h GLN 64 Ca -0.06 0.01 0.11 0.00 0.77 0.00 0.00 58.65 59.47 1aj3 h GLN 64 Cb 0.48 0.03 -0.10 0.00 0.21 0.00 0.00 27.48 28.10 1aj3 h GLN 64 CO 0.10 -0.08 -0.07 0.78 -1.93 0.00 0.00 178.83 177.64 1aj3 h GLY 65 N -0.12 0.47 0.59 2.39 0.00 -1.12 0.83 103.07 106.12 1aj3 h GLY 65 Ca 0.24 0.12 0.04 0.00 0.00 0.00 0.00 47.33 47.73 1aj3 h GLY 65 CO -0.60 -0.18 -0.08 -2.08 0.00 0.00 0.00 176.54 173.60 1aj3 h VAL 66 N 0.05 0.74 -0.18 4.60 2.07 -0.66 -1.05 116.25 121.83 1aj3 h VAL 66 Ca 0.27 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.83 1aj3 h VAL 66 Cb 0.41 0.74 -0.05 0.00 -1.52 0.00 0.00 31.29 30.88 1aj3 h VAL 66 CO -0.50 0.00 -0.12 -0.07 0.02 0.00 0.00 177.57 176.90 1aj3 h LEU 67 N -0.07 -0.39 -0.32 2.57 3.38 -0.19 0.20 115.31 120.49 1aj3 h LEU 67 Ca 0.09 0.08 0.07 0.00 0.09 0.00 0.00 57.88 58.21 1aj3 h LEU 67 Cb 0.20 0.20 -0.07 0.00 0.09 0.00 0.00 40.66 41.08 1aj3 h LEU 67 CO -0.20 -0.16 -0.15 -0.78 0.09 0.00 0.00 178.44 177.25 1aj3 h ASP 68 N -0.12 -0.50 -0.06 -0.43 1.82 -0.42 0.13 116.42 116.85 1aj3 h ASP 68 Ca 0.10 0.12 -0.00 0.00 -0.39 0.00 0.00 57.03 56.87 1aj3 h ASP 68 Cb 0.27 0.28 -0.00 0.00 0.68 0.00 0.00 39.33 40.56 1aj3 h ASP 68 CO -0.25 -0.18 0.03 0.74 -1.61 0.00 0.00 179.24 177.97 1aj3 h THR 69 N -0.10 1.06 -1.00 2.25 2.02 -0.71 -2.43 112.91 114.00 1aj3 h THR 69 Ca 0.16 -0.18 0.17 0.00 0.77 0.00 0.00 66.41 67.33 1aj3 h THR 69 Cb 0.34 1.08 -0.10 0.00 -1.74 0.00 0.00 68.15 67.74 1aj3 h THR 69 CO -0.38 0.05 0.62 1.23 0.37 0.00 0.00 175.52 177.41 1aj3 h GLY 70 N 0.02 1.72 0.01 2.16 0.00 0.04 0.46 103.07 107.47 1aj3 h GLY 70 Ca 0.02 -0.38 0.17 0.00 0.00 0.00 0.00 47.33 47.14 1aj3 h GLY 70 CO -0.00 0.01 0.30 1.70 0.00 0.00 0.00 176.54 178.55 1aj3 h LYS 71 N 0.84 0.39 0.09 4.80 3.11 -0.25 -0.22 116.57 125.33 1aj3 h LYS 71 Ca 0.55 -0.02 0.02 0.00 -2.81 0.00 0.00 60.65 58.39 1aj3 h LYS 71 Cb 0.77 -0.09 -0.03 0.00 -1.00 0.00 0.00 32.23 31.88 1aj3 h LYS 71 CO -0.34 0.26 -0.23 -0.22 -2.81 0.00 0.00 179.45 176.11 1aj3 h LYS 72 N 0.40 -0.40 -0.85 1.90 3.11 -0.85 -1.68 116.57 118.20 1aj3 h LYS 72 Ca 0.45 0.03 0.18 0.00 -2.81 0.00 0.00 60.65 58.50 1aj3 h LYS 72 Cb 0.76 0.09 -0.11 0.00 -1.00 0.00 0.00 32.23 31.97 1aj3 h LYS 72 CO -0.46 -0.27 0.40 -0.07 -2.81 0.00 0.00 179.45 176.24 1aj3 h LEU 73 N -0.42 0.40 -0.12 5.20 3.38 -0.96 -1.13 115.31 121.66 1aj3 h LEU 73 Ca 0.03 0.12 0.05 0.00 0.09 0.00 0.00 57.88 58.17 1aj3 h LEU 73 Cb 0.45 0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.22 1aj3 h LEU 73 CO -0.15 0.11 -0.23 0.28 0.09 0.00 0.00 178.44 178.54 1aj3 h SER 74 N 0.50 -0.70 -0.69 -0.43 0.02 -0.33 -1.00 113.55 110.92 1aj3 h SER 74 Ca 0.50 0.11 0.12 0.00 -0.84 0.00 0.00 61.79 61.68 1aj3 h SER 74 Cb 0.82 0.31 -0.09 0.00 0.14 0.00 0.00 62.40 63.59 1aj3 h SER 74 CO -0.44 -0.28 0.25 0.44 -1.14 0.00 0.00 176.83 175.66 1aj3 h ASP 75 N -0.29 0.22 -1.34 3.07 3.32 -0.76 -2.15 116.42 118.50 1aj3 h ASP 75 Ca 0.10 0.10 -0.69 0.00 0.02 0.00 0.00 57.03 56.56 1aj3 h ASP 75 Cb 0.44 0.09 -0.31 0.00 0.22 0.00 0.00 39.33 39.77 1aj3 h ASP 75 CO -0.29 0.10 0.64 -0.90 -1.72 0.00 0.00 179.24 177.07 1aj3 n ASP 76 N -5.02 7.13 -4.53 6.45 5.68 -0.80 -5.03 116.55 120.43 1aj3 n ASP 76 Ca 0.12 -3.80 -0.51 0.00 -0.50 0.00 0.00 54.79 50.10 1aj3 n ASP 76 Cb 0.36 -0.90 -0.05 0.00 -1.14 0.00 0.00 41.12 39.39 1aj3 n ASP 76 CO 0.00 0.00 0.00 0.59 -1.33 0.00 0.00 177.20 176.46 1aj3 n ASN 77 N -0.74 0.67 -3.18 -1.12 3.02 -0.45 -4.95 115.26 108.52 1aj3 n ASN 77 Ca 0.56 1.14 0.02 0.00 -0.03 0.00 0.00 54.58 56.27 1aj3 n ASN 77 Cb 0.55 -1.11 -0.02 0.00 -0.61 0.00 0.00 39.78 38.60 1aj3 n ASN 77 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 1aj3 s THR 78 N -0.24 -0.94 0.00 3.41 -4.23 -1.26 -5.03 115.64 107.35 1aj3 s THR 78 Ca 0.76 -0.03 0.00 0.00 -1.18 0.00 0.00 61.69 61.24 1aj3 s THR 78 Cb -0.96 -0.98 0.00 0.00 1.34 0.00 0.00 72.50 71.90 1aj3 s THR 78 CO 0.54 -0.03 0.00 -0.38 -0.54 0.00 0.00 174.62 174.20 1aj3 n ILE 79 N 5.41 0.00 -0.24 2.99 5.41 -1.26 -0.71 119.36 130.96 1aj3 n ILE 79 Ca 0.01 0.00 0.21 0.00 1.00 0.00 0.00 62.75 63.97 1aj3 n ILE 79 Cb 0.52 0.00 0.36 0.00 -0.71 0.00 0.00 39.64 39.81 1aj3 n ILE 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1aj3 n GLY 80 N 0.00 -0.45 0.43 7.39 0.00 -1.26 0.57 105.19 111.86 1aj3 n GLY 80 Ca 0.00 0.43 0.27 0.00 0.00 0.00 0.00 46.02 46.72 1aj3 n GLY 80 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1aj3 h LYS 81 N 0.00 0.28 -0.22 1.61 3.64 -1.32 0.47 116.57 121.03 1aj3 h LYS 81 Ca 0.49 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.86 1aj3 h LYS 81 Cb 1.49 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 33.23 1aj3 h LYS 81 CO -0.31 0.19 0.12 0.93 -2.27 0.00 0.00 179.45 178.11 1aj3 h GLU 82 N 0.29 0.24 -0.20 1.90 3.07 -0.11 -0.14 114.58 119.63 1aj3 h GLU 82 Ca 0.66 -0.01 0.04 0.00 -0.50 0.00 0.00 59.36 59.55 1aj3 h GLU 82 Cb 1.84 -0.06 -0.04 0.00 -0.84 0.00 0.00 28.75 29.66 1aj3 h GLU 82 CO -0.33 0.16 -0.04 1.49 -1.40 0.00 0.00 179.01 178.89 1aj3 h GLU 83 N 0.25 0.01 -0.09 2.33 4.22 -1.08 0.28 114.58 120.50 1aj3 h GLU 83 Ca 0.09 -0.00 0.03 0.00 0.08 0.00 0.00 59.36 59.56 1aj3 h GLU 83 Cb 0.00 -0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.21 1aj3 h GLU 83 CO -0.05 0.01 -0.13 0.82 -2.18 0.00 0.00 179.01 177.48 1aj3 h ILE 84 N 0.01 0.65 -0.63 2.32 2.04 -1.24 -0.20 117.51 120.45 1aj3 h ILE 84 Ca 0.10 0.00 0.09 0.00 1.00 0.00 0.00 64.86 66.05 1aj3 h ILE 84 Cb 0.14 0.65 -0.07 0.00 -0.74 0.00 0.00 36.82 36.80 1aj3 h ILE 84 CO -0.20 0.00 0.27 -0.61 0.00 0.00 0.00 178.15 177.61 1aj3 h GLN 85 N -0.18 0.46 -0.34 2.37 4.15 -0.55 0.16 115.11 121.17 1aj3 h GLN 85 Ca 0.08 -0.03 -0.00 0.00 0.77 0.00 0.00 58.65 59.47 1aj3 h GLN 85 Cb 0.29 -0.10 -0.02 0.00 0.21 0.00 0.00 27.48 27.86 1aj3 h GLN 85 CO -0.19 0.30 0.21 1.96 -1.93 0.00 0.00 178.83 179.18 1aj3 h GLN 86 N 0.47 0.46 0.06 1.69 4.20 -0.35 0.47 115.11 122.11 1aj3 h GLN 86 Ca 0.31 -0.04 -0.00 0.00 0.06 0.00 0.00 58.65 58.98 1aj3 h GLN 86 Cb 0.36 -0.10 -0.00 0.00 0.30 0.00 0.00 27.48 28.04 1aj3 h GLN 86 CO -0.28 0.34 -0.04 -0.09 -0.67 0.00 0.00 178.83 178.08 1aj3 h ARG 87 N 0.45 -0.10 -0.61 1.46 2.43 -0.13 -0.66 114.38 117.22 1aj3 h ARG 87 Ca 0.12 0.01 0.07 0.00 -0.81 0.00 0.00 59.98 59.37 1aj3 h ARG 87 Cb -0.01 0.02 -0.06 0.00 -0.42 0.00 0.00 29.97 29.51 1aj3 h ARG 87 CO -0.02 -0.07 0.30 1.25 -1.51 0.00 0.00 179.97 179.91 1aj3 h LEU 88 N -0.11 0.40 -1.19 3.80 6.46 -0.50 -0.05 115.31 124.12 1aj3 h LEU 88 Ca -0.00 0.05 0.05 0.00 -0.12 0.00 0.00 57.88 57.85 1aj3 h LEU 88 Cb 0.10 -0.02 -0.05 0.00 -0.73 0.00 0.00 40.66 39.95 1aj3 h LEU 88 CO -0.00 0.25 0.56 0.00 -0.62 0.00 0.00 178.44 178.63 1aj3 h ALA 89 N 1.35 1.51 -0.44 1.25 0.00 -0.49 -1.08 119.26 121.36 1aj3 h ALA 89 Ca 0.28 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 55.12 1aj3 h ALA 89 Cb 0.24 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 1aj3 h ALA 89 CO -0.22 0.38 0.12 0.37 0.00 0.00 0.00 179.25 179.90 1aj3 h GLN 90 N 1.01 0.69 -0.26 0.00 4.15 0.49 -2.54 115.11 118.65 1aj3 h GLN 90 Ca 0.35 -0.16 0.05 0.00 0.77 0.00 0.00 58.65 59.67 1aj3 h GLN 90 Cb 0.12 -0.09 -0.04 0.00 0.21 0.00 0.00 27.48 27.67 1aj3 h GLN 90 CO -0.12 0.68 -0.02 0.35 -1.93 0.00 0.00 178.83 177.79 1aj3 h PHE 91 N 0.57 -0.05 -0.44 3.99 3.04 0.10 -1.33 116.94 122.81 1aj3 h PHE 91 Ca 0.14 0.02 0.05 0.00 3.98 0.00 0.00 57.97 62.16 1aj3 h PHE 91 Cb 0.29 0.06 -0.05 0.00 2.56 0.00 0.00 35.95 38.82 1aj3 h PHE 91 CO 0.02 -0.06 0.17 -0.24 -2.02 0.00 0.00 178.31 176.17 1aj3 h VAL 92 N 0.06 0.88 -0.20 1.41 3.04 -1.15 0.79 116.25 121.06 1aj3 h VAL 92 Ca 0.13 -0.12 0.06 0.00 -1.01 0.00 0.00 66.70 65.75 1aj3 h VAL 92 Cb 0.17 0.50 -0.06 0.00 -2.01 0.00 0.00 31.29 29.89 1aj3 h VAL 92 CO -0.23 0.06 -0.23 -0.78 -1.01 0.00 0.00 177.57 175.39 1aj3 h ASP 93 N 0.35 -0.72 0.03 3.17 1.82 -0.99 -0.53 116.42 119.56 1aj3 h ASP 93 Ca 0.21 0.13 0.03 0.00 -0.39 0.00 0.00 57.03 57.00 1aj3 h ASP 93 Cb 0.19 0.33 -0.05 0.00 0.68 0.00 0.00 39.33 40.48 1aj3 h ASP 93 CO -0.20 -0.27 -0.39 0.45 -1.61 0.00 0.00 179.24 177.23 1aj3 h HIS 94 N -0.25 -1.09 -0.91 0.28 3.86 -0.50 -1.37 115.15 115.17 1aj3 h HIS 94 Ca 0.12 0.03 0.25 0.00 -1.16 0.00 0.00 60.37 59.62 1aj3 h HIS 94 Cb 0.44 0.47 -0.14 0.00 1.06 0.00 0.00 27.41 29.24 1aj3 h HIS 94 CO -0.36 -0.48 0.35 2.35 0.86 0.00 0.00 177.93 180.65 1aj3 h TRP 95 N -0.56 0.55 -0.07 2.45 7.01 -0.02 0.55 115.95 125.85 1aj3 h TRP 95 Ca 0.04 0.05 0.04 0.00 2.11 0.00 0.00 58.89 61.13 1aj3 h TRP 95 Cb 0.63 -0.10 -0.05 0.00 -2.10 0.00 0.00 29.16 27.55 1aj3 h TRP 95 CO -0.38 -0.17 -0.22 0.87 -2.79 0.00 0.00 178.44 175.75 1aj3 h LYS 96 N 0.28 -0.30 0.03 2.65 1.57 0.03 0.41 116.57 121.24 1aj3 h LYS 96 Ca 0.60 0.02 0.02 0.00 -1.87 0.00 0.00 60.65 59.41 1aj3 h LYS 96 Cb 1.23 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 33.58 1aj3 h LYS 96 CO -0.62 -0.20 -0.13 1.49 -0.57 0.00 0.00 179.45 179.43 1aj3 h GLU 97 N -0.31 -0.22 -0.72 3.15 4.57 -0.71 -1.30 114.58 119.05 1aj3 h GLU 97 Ca 0.08 0.02 0.05 0.00 -1.18 0.00 0.00 59.36 58.32 1aj3 h GLU 97 Cb 0.42 0.05 -0.04 0.00 -0.16 0.00 0.00 28.75 29.02 1aj3 h GLU 97 CO -0.25 -0.15 0.47 -0.07 -1.18 0.00 0.00 179.01 177.83 1aj3 h LEU 98 N -0.23 0.71 0.05 1.64 3.38 -0.94 -0.66 115.31 119.26 1aj3 h LEU 98 Ca 0.04 -0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 1aj3 h LEU 98 Cb 0.28 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.87 1aj3 h LEU 98 CO -0.11 0.48 -0.02 0.50 0.09 0.00 0.00 178.44 179.38 1aj3 h LYS 99 N 0.82 -0.06 -0.10 1.13 1.63 0.54 0.28 116.57 120.80 1aj3 h LYS 99 Ca 0.30 0.00 0.02 0.00 -0.85 0.00 0.00 60.65 60.12 1aj3 h LYS 99 Cb 0.14 0.01 -0.02 0.00 -0.60 0.00 0.00 32.23 31.76 1aj3 h LYS 99 CO -0.09 0.03 -0.04 1.96 -3.45 0.00 0.00 179.45 177.85 1aj3 h GLN 100 N -0.13 -0.03 -0.32 1.90 1.08 -0.63 -0.76 115.11 116.21 1aj3 h GLN 100 Ca -0.01 0.00 0.05 0.00 -1.45 0.00 0.00 58.65 57.25 1aj3 h GLN 100 Cb 0.12 0.01 -0.04 0.00 -0.05 0.00 0.00 27.48 27.51 1aj3 h GLN 100 CO 0.01 -0.02 0.05 1.25 -0.95 0.00 0.00 178.83 179.17 1aj3 h LEU 101 N -0.03 -0.03 -0.61 1.46 5.85 -0.94 -1.83 115.31 119.18 1aj3 h LEU 101 Ca 0.06 0.06 0.08 0.00 0.84 0.00 0.00 57.88 58.91 1aj3 h LEU 101 Cb 0.11 0.09 -0.06 0.00 0.37 0.00 0.00 40.66 41.17 1aj3 h LEU 101 CO -0.12 0.02 0.27 0.00 -0.34 0.00 0.00 178.44 178.27 1aj3 h ALA 102 N 1.25 0.80 -0.13 1.25 0.00 0.02 0.12 119.26 122.56 1aj3 h ALA 102 Ca 0.15 0.06 0.03 0.00 0.00 0.00 0.00 54.91 55.15 1aj3 h ALA 102 Cb 0.18 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1aj3 h ALA 102 CO -0.22 -0.13 -0.05 0.00 0.00 0.00 0.00 179.25 178.85 1aj3 h ALA 103 N 1.38 0.06 -0.81 0.00 0.00 -0.47 -1.26 119.26 118.17 1aj3 h ALA 103 Ca 0.30 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.25 1aj3 h ALA 103 Cb 0.31 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.20 1aj3 h ALA 103 CO -0.26 -0.51 0.50 0.00 0.00 0.00 0.00 179.25 178.99 1aj3 h ALA 104 N 1.08 1.36 -0.48 0.00 0.00 -0.66 -1.60 119.26 118.95 1aj3 h ALA 104 Ca 0.07 -0.08 0.04 0.00 0.00 0.00 0.00 54.91 54.93 1aj3 h ALA 104 Cb 0.14 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 17.57 1aj3 h ALA 104 CO -0.15 0.57 0.26 -0.09 0.00 0.00 0.00 179.25 179.83 1aj3 h ARG 105 N 1.11 0.50 0.00 0.00 9.65 0.02 -2.15 114.38 123.51 1aj3 h ARG 105 Ca 0.29 -0.03 -0.11 0.00 -1.10 0.00 0.00 59.98 59.03 1aj3 h ARG 105 Cb -0.07 -0.11 -0.02 0.00 -1.39 0.00 0.00 29.97 28.39 1aj3 h ARG 105 CO -0.06 0.33 -0.52 0.78 2.80 0.00 0.00 179.97 183.30 1aj3 h GLY 106 N 0.51 0.00 1.00 2.80 0.00 -0.75 -3.51 103.07 103.12 1aj3 h GLY 106 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.54 1aj3 h GLY 106 CO -0.13 0.00 0.00 -1.06 0.00 0.00 0.00 176.54 175.35