#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 0.62 -0.39 -1.40 3.07 -2.05 -2.53 115.11 112.43 1aj3 h GLN 11 Ca 0.00 -0.07 0.08 0.00 0.09 0.00 0.00 58.65 58.75 1aj3 h GLN 11 Cb 0.00 -0.13 -0.08 0.00 0.08 0.00 0.00 27.48 27.36 1aj3 h GLN 11 CO 0.00 0.48 -0.13 0.35 0.09 0.00 0.00 178.83 179.62 1aj3 h PHE 12 N 0.63 -0.31 -0.38 0.06 3.57 -2.02 0.18 116.94 118.67 1aj3 h PHE 12 Ca 0.16 0.04 0.07 0.00 3.53 0.00 0.00 57.97 61.77 1aj3 h PHE 12 Cb 0.06 0.20 -0.06 0.00 2.79 0.00 0.00 35.95 38.93 1aj3 h PHE 12 CO 0.00 -0.21 0.00 0.74 -2.23 0.00 0.00 178.31 176.62 1aj3 h PHE 13 N -0.05 -0.02 0.09 0.41 0.04 -1.89 0.28 116.94 115.80 1aj3 h PHE 13 Ca 0.19 0.03 0.01 0.00 2.80 0.00 0.00 57.97 61.00 1aj3 h PHE 13 Cb 0.34 0.07 -0.02 0.00 2.20 0.00 0.00 35.95 38.53 1aj3 h PHE 13 CO -0.38 -0.07 -0.16 -0.09 -0.60 0.00 0.00 178.31 177.01 1aj3 h ARG 14 N 0.10 -0.31 -0.57 1.51 1.12 -1.13 -0.48 114.38 114.63 1aj3 h ARG 14 Ca 0.19 0.02 0.07 0.00 -1.11 0.00 0.00 59.98 59.15 1aj3 h ARG 14 Cb 0.26 0.07 -0.06 0.00 -0.01 0.00 0.00 29.97 30.23 1aj3 h ARG 14 CO -0.31 -0.20 0.25 -0.44 -3.11 0.00 0.00 179.97 176.15 1aj3 h ASP 15 N -0.32 0.31 -0.09 -3.80 3.32 -0.10 -1.34 116.42 114.40 1aj3 h ASP 15 Ca 0.03 0.05 0.04 0.00 0.02 0.00 0.00 57.03 57.17 1aj3 h ASP 15 Cb 0.34 0.01 -0.05 0.00 0.22 0.00 0.00 39.33 39.85 1aj3 h ASP 15 CO -0.10 0.20 -0.20 -0.03 -1.72 0.00 0.00 179.24 177.39 1aj3 h MET 16 N 0.47 -0.27 -0.09 3.56 4.05 0.06 0.11 114.93 122.83 1aj3 h MET 16 Ca 0.27 0.02 0.04 0.00 -0.28 0.00 0.00 59.70 59.75 1aj3 h MET 16 Cb 0.27 0.06 -0.06 0.00 -0.80 0.00 0.00 31.60 31.07 1aj3 h MET 16 CO -0.24 -0.18 -0.32 0.22 0.23 0.00 0.00 176.91 176.63 1aj3 h ASP 17 N -0.28 -0.97 -0.88 1.39 1.82 -0.41 0.37 116.42 117.46 1aj3 h ASP 17 Ca 0.09 0.14 0.14 0.00 -0.39 0.00 0.00 57.03 57.00 1aj3 h ASP 17 Cb 0.40 0.40 -0.09 0.00 0.68 0.00 0.00 39.33 40.73 1aj3 h ASP 17 CO -0.25 -0.36 0.49 -2.24 -1.61 0.00 0.00 179.24 175.26 1aj3 h ASP 18 N -0.41 0.64 0.88 2.28 3.04 -0.82 0.29 116.42 122.32 1aj3 h ASP 18 Ca 0.08 0.08 -0.04 0.00 -3.24 0.00 0.00 57.03 53.91 1aj3 h ASP 18 Cb 0.54 -0.04 0.01 0.00 -1.04 0.00 0.00 39.33 38.81 1aj3 h ASP 18 CO -0.32 0.30 -0.42 -0.08 -2.04 0.00 0.00 179.24 176.67 1aj3 h GLU 19 N 0.72 -1.14 -1.06 4.15 4.57 0.85 0.57 114.58 123.24 1aj3 h GLU 19 Ca 0.47 0.08 0.28 0.00 -1.18 0.00 0.00 59.36 59.00 1aj3 h GLU 19 Cb 0.59 0.26 -0.09 0.00 -0.16 0.00 0.00 28.75 29.35 1aj3 h GLU 19 CO -0.33 -0.76 0.69 0.93 -1.18 0.00 0.00 179.01 178.37 1aj3 h GLU 20 N -1.22 0.33 -0.58 1.92 4.39 0.26 1.27 114.58 120.94 1aj3 h GLU 20 Ca -0.12 -0.02 -0.05 0.00 0.34 0.00 0.00 59.36 59.51 1aj3 h GLU 20 Cb 0.90 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 29.45 1aj3 h GLU 20 CO 0.20 0.22 0.16 0.77 -1.16 0.00 0.00 179.01 179.20 1aj3 h SER 21 N 0.34 0.82 -0.89 1.42 0.02 0.25 -2.65 113.55 112.86 1aj3 h SER 21 Ca 0.60 -0.14 0.24 0.00 -0.84 0.00 0.00 61.79 61.65 1aj3 h SER 21 Cb 1.62 -0.21 -0.15 0.00 0.14 0.00 0.00 62.40 63.80 1aj3 h SER 21 CO -0.28 0.79 0.20 -0.25 -1.14 0.00 0.00 176.83 176.16 1aj3 h TRP 22 N 0.86 0.29 -0.03 3.45 2.91 0.39 0.19 115.95 124.00 1aj3 h TRP 22 Ca 0.19 0.05 0.02 0.00 1.13 0.00 0.00 58.89 60.28 1aj3 h TRP 22 Cb 0.28 0.02 -0.02 0.00 -0.51 0.00 0.00 29.16 28.92 1aj3 h TRP 22 CO 0.02 -0.25 -0.10 0.82 -1.03 0.00 0.00 178.44 177.90 1aj3 h ILE 23 N 0.17 0.75 -0.54 2.65 5.03 -1.46 0.11 117.51 124.22 1aj3 h ILE 23 Ca 0.56 0.00 0.09 0.00 -0.12 0.00 0.00 64.86 65.39 1aj3 h ILE 23 Cb 1.14 0.75 -0.07 0.00 -3.03 0.00 0.00 36.82 35.61 1aj3 h ILE 23 CO -0.69 0.00 0.15 0.50 -0.68 0.00 0.00 178.15 177.42 1aj3 h LYS 24 N -0.15 0.29 -0.36 2.37 3.11 -0.74 0.35 116.57 121.43 1aj3 h LYS 24 Ca 0.05 -0.02 -0.01 0.00 -2.81 0.00 0.00 60.65 57.86 1aj3 h LYS 24 Cb 0.21 -0.07 -0.02 0.00 -1.00 0.00 0.00 32.23 31.36 1aj3 h LYS 24 CO -0.12 0.19 0.19 1.49 -2.81 0.00 0.00 179.45 178.39 1aj3 h GLU 25 N 0.30 0.51 -0.12 1.90 4.57 -0.92 -0.60 114.58 120.22 1aj3 h GLU 25 Ca 0.27 -0.07 -0.00 0.00 -1.18 0.00 0.00 59.36 58.38 1aj3 h GLU 25 Cb 0.36 -0.10 -0.01 0.00 -0.16 0.00 0.00 28.75 28.85 1aj3 h GLU 25 CO -0.32 0.44 0.06 -0.22 -1.18 0.00 0.00 179.01 177.79 1aj3 h LYS 26 N 0.45 0.16 -0.85 1.92 1.63 -0.14 -2.43 116.57 117.32 1aj3 h LYS 26 Ca 0.13 -0.02 0.01 0.00 -0.85 0.00 0.00 60.65 59.91 1aj3 h LYS 26 Cb 0.09 -0.03 -0.04 0.00 -0.60 0.00 0.00 32.23 31.64 1aj3 h LYS 26 CO -0.02 0.20 0.56 -0.22 -3.45 0.00 0.00 179.45 176.52 1aj3 h LYS 27 N 0.08 1.12 -0.95 1.90 3.64 -0.20 -1.75 116.57 120.41 1aj3 h LYS 27 Ca 0.04 -0.07 0.02 0.00 -1.27 0.00 0.00 60.65 59.38 1aj3 h LYS 27 Cb 0.08 -0.25 -0.05 0.00 -0.41 0.00 0.00 32.23 31.60 1aj3 h LYS 27 CO -0.01 0.74 0.62 1.25 -2.27 0.00 0.00 179.45 179.79 1aj3 h LEU 28 N 1.16 1.05 -0.09 5.20 5.85 -0.81 -1.36 115.31 126.31 1aj3 h LEU 28 Ca 0.31 -0.02 -0.00 0.00 0.84 0.00 0.00 57.88 59.01 1aj3 h LEU 28 Cb -0.13 -0.25 -0.00 0.00 0.37 0.00 0.00 40.66 40.64 1aj3 h LEU 28 CO -0.07 0.74 0.04 0.25 -0.34 0.00 0.00 178.44 179.06 1aj3 h LEU 29 N 1.23 0.11 -1.22 2.25 5.85 -0.86 0.20 115.31 122.89 1aj3 h LEU 29 Ca 0.36 -0.13 0.05 0.00 0.84 0.00 0.00 57.88 59.01 1aj3 h LEU 29 Cb -0.06 -0.03 -0.05 0.00 0.37 0.00 0.00 40.66 40.89 1aj3 h LEU 29 CO -0.10 0.21 0.55 0.58 -0.34 0.00 0.00 178.44 179.34 1aj3 h VAL 30 N 0.01 1.09 0.00 1.05 2.07 -1.04 -0.99 116.25 118.45 1aj3 h VAL 30 Ca 0.03 -0.34 -0.05 0.00 0.82 0.00 0.00 66.70 67.17 1aj3 h VAL 30 Cb 0.13 0.03 -0.01 0.00 -1.52 0.00 0.00 31.29 29.91 1aj3 h VAL 30 CO -0.00 0.18 -0.25 0.28 0.02 0.00 0.00 177.57 177.80 1aj3 h SER 31 N 0.98 0.00 0.02 0.57 0.02 -0.97 -3.33 113.55 110.84 1aj3 h SER 31 Ca 0.35 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.29 1aj3 h SER 31 Cb 0.12 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.66 1aj3 h SER 31 CO -0.11 0.22 -0.01 0.77 -1.14 0.00 0.00 176.83 176.56 1aj3 h SER 32 N 0.00 -0.03 -3.54 3.07 4.64 0.54 -3.47 113.55 114.76 1aj3 h SER 32 Ca -0.00 -0.72 -0.35 0.00 -0.47 0.00 0.00 61.79 60.25 1aj3 h SER 32 Cb 1.17 0.01 -0.01 0.00 -0.31 0.00 0.00 62.40 63.26 1aj3 h SER 32 CO 0.03 0.76 -0.46 -0.62 -0.87 0.00 0.00 176.83 175.68 1aj3 n GLU 33 N -4.72 -2.22 -1.44 4.77 -0.58 -0.49 -4.85 120.64 111.12 1aj3 n GLU 33 Ca -0.09 0.82 -0.48 0.00 -0.42 0.00 0.00 57.16 56.99 1aj3 n GLU 33 Cb 0.36 -5.48 -0.03 0.00 -0.57 0.00 0.00 31.44 25.72 1aj3 n GLU 33 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1aj3 n ASP 34 N -1.98 -0.76 0.00 1.62 5.75 -1.26 0.18 116.55 120.09 1aj3 n ASP 34 Ca -0.19 1.14 0.00 0.00 -0.01 0.00 0.00 54.79 55.73 1aj3 n ASP 34 Cb 0.65 -1.00 0.00 0.00 -1.03 0.00 0.00 41.12 39.73 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 0.14 0.00 -1.67 2.11 4.19 -1.26 -4.94 117.16 115.73 1aj3 n TYR 35 Ca 0.17 0.00 -0.45 0.00 3.31 0.00 0.00 57.90 60.93 1aj3 n TYR 35 Cb 0.25 -0.32 -0.04 0.00 0.49 0.00 0.00 39.34 39.72 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 1aj3 n GLY 36 N -1.92 1.68 3.64 2.98 0.00 0.13 -4.92 105.19 106.78 1aj3 n GLY 36 Ca 0.00 0.83 -0.09 0.00 0.00 0.00 0.00 46.02 46.75 1aj3 n GLY 36 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1aj3 s ARG 37 N 4.12 0.70 0.15 1.61 1.04 -1.26 -5.01 118.95 120.30 1aj3 s ARG 37 Ca 0.90 1.00 -0.17 0.00 -1.04 0.00 0.00 55.73 56.42 1aj3 s ARG 37 Cb -0.55 0.25 0.10 0.00 -2.04 0.00 0.00 34.95 32.71 1aj3 s ARG 37 CO 0.46 -0.11 1.16 -0.25 -0.04 0.00 0.00 175.30 176.51 1aj3 n ASP 38 N 3.35 -0.59 0.01 -2.89 8.00 -1.26 0.11 116.55 123.27 1aj3 n ASP 38 Ca -0.17 1.32 0.19 0.00 0.71 0.00 0.00 54.79 56.84 1aj3 n ASP 38 Cb 0.57 -0.25 0.43 0.00 -0.02 0.00 0.00 41.12 41.85 1aj3 n ASP 38 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 1aj3 h LEU 39 N 0.00 0.00 -2.28 0.64 3.38 -1.98 -1.87 115.31 113.20 1aj3 h LEU 39 Ca 0.21 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 58.04 1aj3 h LEU 39 Cb 0.40 0.00 -0.21 0.00 0.09 0.00 0.00 40.66 40.94 1aj3 h LEU 39 CO -0.73 0.00 -0.52 0.41 0.09 0.00 0.00 178.44 177.69 1aj3 n THR 40 N -3.13 0.00 -0.10 0.22 -1.04 0.17 -4.97 114.28 105.43 1aj3 n THR 40 Ca 0.13 -0.32 -0.06 0.00 -2.04 0.00 0.00 64.05 61.76 1aj3 n THR 40 Cb 1.14 0.64 0.01 0.00 -1.82 0.00 0.00 70.33 70.31 1aj3 n THR 40 CO 0.00 0.00 0.00 1.23 -0.64 0.00 0.00 175.07 175.66 1aj3 h GLY 41 N 0.32 0.33 0.76 3.41 0.00 0.17 0.21 103.07 108.27 1aj3 h GLY 41 Ca -0.42 0.05 -0.03 0.00 0.00 0.00 0.00 47.33 46.93 1aj3 h GLY 41 CO -0.14 -0.09 -0.49 -0.39 0.00 0.00 0.00 176.54 175.42 1aj3 h VAL 42 N 0.08 0.02 -0.30 4.60 -1.51 -1.85 0.59 116.25 117.88 1aj3 h VAL 42 Ca 0.17 0.00 0.04 0.00 -1.23 0.00 0.00 66.70 65.69 1aj3 h VAL 42 Cb 0.24 0.02 -0.02 0.00 -2.13 0.00 0.00 31.29 29.41 1aj3 h VAL 42 CO -0.30 0.00 0.20 1.56 -1.23 0.00 0.00 177.57 177.81 1aj3 h GLN 43 N -1.16 0.21 -0.09 5.19 7.50 -1.93 -0.92 115.11 123.91 1aj3 h GLN 43 Ca -0.10 -0.01 -0.01 0.00 0.50 0.00 0.00 58.65 59.03 1aj3 h GLN 43 Cb 0.95 -0.05 -0.00 0.00 0.05 0.00 0.00 27.48 28.43 1aj3 h GLN 43 CO 0.07 0.14 0.00 -0.97 -1.50 0.00 0.00 178.83 176.57 1aj3 h ASN 44 N 0.22 0.15 -0.01 1.46 -0.73 -0.10 -1.52 115.58 115.05 1aj3 h ASN 44 Ca 0.13 -0.30 0.00 0.00 1.87 0.00 0.00 56.30 58.00 1aj3 h ASN 44 Cb 0.25 -0.04 -0.00 0.00 0.27 0.00 0.00 38.32 38.80 1aj3 h ASN 44 CO -0.02 0.41 0.01 -0.07 -0.37 0.00 0.00 177.43 177.39 1aj3 h LEU 45 N -0.11 0.01 -0.67 0.34 4.07 -0.13 -0.70 115.31 118.13 1aj3 h LEU 45 Ca 0.03 -0.01 0.13 0.00 0.08 0.00 0.00 57.88 58.11 1aj3 h LEU 45 Cb 0.33 -0.00 -0.09 0.00 1.08 0.00 0.00 40.66 41.97 1aj3 h LEU 45 CO 0.00 0.02 0.19 0.03 -1.08 0.00 0.00 178.44 177.60 1aj3 h ARG 46 N 0.01 0.31 -0.34 1.13 -0.00 -1.15 0.16 114.38 114.48 1aj3 h ARG 46 Ca 0.00 -0.02 -0.01 0.00 -0.50 0.00 0.00 59.98 59.46 1aj3 h ARG 46 Cb 0.01 -0.07 -0.02 0.00 0.00 0.00 0.00 29.97 29.89 1aj3 h ARG 46 CO -0.00 0.20 0.18 0.87 0.00 0.00 0.00 179.97 181.23 1aj3 h LYS 47 N 0.32 0.48 -0.28 0.04 1.57 -0.86 -2.28 116.57 115.57 1aj3 h LYS 47 Ca 0.36 -0.06 0.05 0.00 -1.87 0.00 0.00 60.65 59.13 1aj3 h LYS 47 Cb 0.56 -0.09 -0.04 0.00 0.08 0.00 0.00 32.23 32.73 1aj3 h LYS 47 CO -0.42 0.41 0.01 0.87 -0.57 0.00 0.00 179.45 179.74 1aj3 h LYS 48 N 0.43 0.09 -0.29 3.15 6.56 0.43 -1.94 116.57 125.01 1aj3 h LYS 48 Ca 0.12 -0.01 0.07 0.00 -1.06 0.00 0.00 60.65 59.77 1aj3 h LYS 48 Cb 0.07 -0.02 -0.08 0.00 -0.57 0.00 0.00 32.23 31.63 1aj3 h LYS 48 CO -0.02 0.06 -0.30 1.25 -2.06 0.00 0.00 179.45 178.38 1aj3 h HIS 49 N 0.09 -0.81 -0.76 -1.35 2.76 -0.48 0.10 115.15 114.70 1aj3 h HIS 49 Ca 0.13 0.05 0.14 0.00 -2.20 0.00 0.00 60.37 58.49 1aj3 h HIS 49 Cb 0.17 0.40 -0.09 0.00 1.55 0.00 0.00 27.41 29.44 1aj3 h HIS 49 CO -0.21 -0.37 0.31 0.87 -1.30 0.00 0.00 177.93 177.24 1aj3 h LYS 50 N -0.29 0.44 -0.86 5.26 1.79 -0.94 0.14 116.57 122.12 1aj3 h LYS 50 Ca 0.14 -0.03 0.02 0.00 -2.18 0.00 0.00 60.65 58.61 1aj3 h LYS 50 Cb 0.52 -0.10 -0.05 0.00 -1.58 0.00 0.00 32.23 31.02 1aj3 h LYS 50 CO -0.45 0.29 0.56 -0.09 -1.08 0.00 0.00 179.45 178.68 1aj3 h ARG 51 N 0.45 1.08 0.04 3.15 9.65 -0.30 -1.46 114.38 127.00 1aj3 h ARG 51 Ca 0.42 -0.06 -0.00 0.00 -1.10 0.00 0.00 59.98 59.23 1aj3 h ARG 51 Cb 0.63 -0.24 0.00 0.00 -1.39 0.00 0.00 29.97 28.96 1aj3 h ARG 51 CO -0.40 0.71 -0.02 -0.07 2.80 0.00 0.00 179.97 183.00 1aj3 h LEU 52 N 1.11 -0.04 -0.78 3.80 3.38 0.85 -2.39 115.31 121.24 1aj3 h LEU 52 Ca 0.33 -0.19 0.17 0.00 0.09 0.00 0.00 57.88 58.28 1aj3 h LEU 52 Cb -0.04 0.01 -0.11 0.00 0.09 0.00 0.00 40.66 40.61 1aj3 h LEU 52 CO -0.10 0.17 0.28 -0.33 0.09 0.00 0.00 178.44 178.54 1aj3 h GLU 53 N -0.25 0.36 0.22 1.13 3.07 -0.49 0.15 114.58 118.77 1aj3 h GLU 53 Ca -0.00 -0.02 0.00 0.00 -0.50 0.00 0.00 59.36 58.83 1aj3 h GLU 53 Cb 0.23 -0.08 -0.01 0.00 -0.84 0.00 0.00 28.75 28.04 1aj3 h GLU 53 CO 0.01 0.24 -0.20 0.00 -1.40 0.00 0.00 179.01 177.66 1aj3 h ALA 54 N 1.61 -0.42 -0.45 3.43 0.00 -1.06 -0.96 119.26 121.41 1aj3 h ALA 54 Ca 0.45 -0.07 0.07 0.00 0.00 0.00 0.00 54.91 55.36 1aj3 h ALA 54 Cb 0.75 0.28 -0.06 0.00 0.00 0.00 0.00 17.79 18.76 1aj3 h ALA 54 CO -0.47 -0.76 0.12 0.93 0.00 0.00 0.00 179.25 179.07 1aj3 h GLU 55 N -0.44 0.26 -0.67 0.00 5.08 -0.68 -1.87 114.58 116.25 1aj3 h GLU 55 Ca -0.01 -0.02 0.10 0.00 -1.00 0.00 0.00 59.36 58.44 1aj3 h GLU 55 Cb 0.40 -0.06 -0.08 0.00 0.50 0.00 0.00 28.75 29.52 1aj3 h GLU 55 CO -0.03 0.17 0.29 -0.07 -1.00 0.00 0.00 179.01 178.36 1aj3 h LEU 56 N 0.26 0.32 -0.55 1.33 -0.00 -0.41 0.37 115.31 116.63 1aj3 h LEU 56 Ca 0.22 0.08 0.11 0.00 -0.00 0.00 0.00 57.88 58.28 1aj3 h LEU 56 Cb 0.25 0.04 -0.09 0.00 -0.00 0.00 0.00 40.66 40.87 1aj3 h LEU 56 CO -0.26 0.17 0.05 0.00 -0.00 0.00 0.00 178.44 178.41 1aj3 h ALA 57 N 1.45 0.58 0.00 1.53 0.00 -0.33 0.20 119.26 122.68 1aj3 h ALA 57 Ca 0.34 0.14 -0.09 0.00 0.00 0.00 0.00 54.91 55.31 1aj3 h ALA 57 Cb 0.42 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 1aj3 h ALA 57 CO -0.31 -0.35 -0.42 0.00 0.00 0.00 0.00 179.25 178.16 1aj3 h ALA 58 N 1.47 0.73 0.00 0.00 0.00 -1.20 -3.21 119.26 117.04 1aj3 h ALA 58 Ca 0.28 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1aj3 h ALA 58 Cb 0.43 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.15 1aj3 h ALA 58 CO -0.42 0.51 -0.09 1.25 0.00 0.00 0.00 179.25 180.51 1aj3 h HIS 59 N 0.00 0.00 0.55 0.00 6.17 0.12 -3.03 115.15 118.97 1aj3 h HIS 59 Ca -0.01 0.00 -0.03 0.00 0.71 0.00 0.00 60.37 61.05 1aj3 h HIS 59 Cb 1.32 0.00 0.01 0.00 2.52 0.00 0.00 27.41 31.25 1aj3 h HIS 59 CO 0.00 0.09 -0.27 0.93 0.71 0.00 0.00 177.93 179.39 1aj3 h GLU 60 N 0.00 -0.72 -0.89 5.26 3.07 -0.68 0.16 114.58 120.78 1aj3 h GLU 60 Ca -0.00 0.05 0.14 0.00 -0.50 0.00 0.00 59.36 59.05 1aj3 h GLU 60 Cb 0.85 0.16 -0.09 0.00 -0.84 0.00 0.00 28.75 28.83 1aj3 h GLU 60 CO 0.01 -0.48 0.49 -1.35 -1.40 0.00 0.00 179.01 176.29 1aj3 h PRO 61 N -1.02 0.69 0.06 2.33 0.11 -1.71 -0.54 132.00 131.91 1aj3 h PRO 61 Ca -0.08 -0.04 -0.00 0.00 0.11 0.00 0.00 66.00 65.99 1aj3 h PRO 61 Cb 0.57 -0.16 0.00 0.00 0.11 0.00 0.00 31.00 31.53 1aj3 h PRO 61 CO 0.13 0.46 -0.03 0.00 -0.21 0.00 0.00 178.00 178.34 1aj3 h ALA 62 N 1.56 -0.08 0.02 -0.75 0.00 -1.54 -0.97 119.26 117.51 1aj3 h ALA 62 Ca 0.48 -0.12 0.02 0.00 0.00 0.00 0.00 54.91 55.29 1aj3 h ALA 62 Cb 0.64 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.43 1aj3 h ALA 62 CO -0.34 -0.43 -0.18 0.82 0.00 0.00 0.00 179.25 179.12 1aj3 h ILE 63 N -0.30 0.57 -0.14 0.00 5.03 -0.06 -1.69 117.51 120.90 1aj3 h ILE 63 Ca -0.01 0.00 0.04 0.00 -0.12 0.00 0.00 64.86 64.78 1aj3 h ILE 63 Cb 0.27 0.57 -0.05 0.00 -3.03 0.00 0.00 36.82 34.58 1aj3 h ILE 63 CO 0.01 0.00 -0.15 1.56 -0.68 0.00 0.00 178.15 178.89 1aj3 h GLN 64 N -0.31 -0.17 -0.68 2.37 1.08 -1.11 -1.79 115.11 114.50 1aj3 h GLN 64 Ca 0.05 0.01 0.15 0.00 -1.45 0.00 0.00 58.65 57.41 1aj3 h GLN 64 Cb 0.37 0.04 -0.11 0.00 -0.05 0.00 0.00 27.48 27.73 1aj3 h GLN 64 CO -0.16 -0.11 0.03 0.78 -0.95 0.00 0.00 178.83 178.42 1aj3 h GLY 65 N -0.18 0.77 0.73 3.46 0.00 -0.80 0.21 103.07 107.27 1aj3 h GLY 65 Ca 0.10 0.07 -0.00 0.00 0.00 0.00 0.00 47.33 47.50 1aj3 h GLY 65 CO -0.25 -0.22 -0.26 -2.08 0.00 0.00 0.00 176.54 173.73 1aj3 h VAL 66 N 0.14 0.45 -0.35 4.60 2.07 -0.59 0.24 116.25 122.81 1aj3 h VAL 66 Ca 0.36 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.95 1aj3 h VAL 66 Cb 0.61 0.45 -0.07 0.00 -1.52 0.00 0.00 31.29 30.76 1aj3 h VAL 66 CO -0.57 0.00 -0.10 0.25 0.02 0.00 0.00 177.57 177.18 1aj3 h LEU 67 N -0.57 -0.36 -0.31 2.57 6.46 -0.44 0.65 115.31 123.31 1aj3 h LEU 67 Ca -0.01 0.11 0.05 0.00 -0.12 0.00 0.00 57.88 57.90 1aj3 h LEU 67 Cb 0.52 0.23 -0.04 0.00 -0.73 0.00 0.00 40.66 40.63 1aj3 h LEU 67 CO -0.04 -0.13 0.05 -0.78 -0.62 0.00 0.00 178.44 176.92 1aj3 h ASP 68 N -0.02 -0.02 0.04 1.25 3.58 -0.31 0.71 116.42 121.65 1aj3 h ASP 68 Ca 0.17 0.05 0.01 0.00 0.42 0.00 0.00 57.03 57.68 1aj3 h ASP 68 Cb 0.27 0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.39 1aj3 h ASP 68 CO -0.37 0.03 -0.06 0.74 -2.88 0.00 0.00 179.24 176.70 1aj3 h THR 69 N 0.15 0.86 -0.73 2.25 2.02 -0.19 0.13 112.91 117.41 1aj3 h THR 69 Ca 0.14 0.00 0.11 0.00 0.77 0.00 0.00 66.41 67.43 1aj3 h THR 69 Cb 0.16 0.86 -0.08 0.00 -1.74 0.00 0.00 68.15 67.36 1aj3 h THR 69 CO -0.20 0.00 0.35 1.23 0.37 0.00 0.00 175.52 177.26 1aj3 h GLY 70 N -0.12 1.10 1.60 2.16 0.00 -0.51 0.20 103.07 107.51 1aj3 h GLY 70 Ca 0.01 -0.20 -0.03 0.00 0.00 0.00 0.00 47.33 47.11 1aj3 h GLY 70 CO -0.03 0.01 0.11 1.70 0.00 0.00 0.00 176.54 178.33 1aj3 h LYS 71 N 0.56 0.52 0.14 4.80 3.64 -0.26 -2.64 116.57 123.33 1aj3 h LYS 71 Ca 0.37 -0.07 -0.00 0.00 -1.27 0.00 0.00 60.65 59.68 1aj3 h LYS 71 Cb 0.45 -0.09 -0.00 0.00 -0.41 0.00 0.00 32.23 32.17 1aj3 h LYS 71 CO -0.31 0.46 -0.10 -0.22 -2.27 0.00 0.00 179.45 177.01 1aj3 h LYS 72 N 0.51 -0.23 -0.83 1.90 3.11 0.22 -1.54 116.57 119.72 1aj3 h LYS 72 Ca 0.12 0.02 0.11 0.00 -2.81 0.00 0.00 60.65 58.09 1aj3 h LYS 72 Cb 0.16 0.05 -0.06 0.00 -1.00 0.00 0.00 32.23 31.38 1aj3 h LYS 72 CO -0.01 -0.15 0.54 -0.07 -2.81 0.00 0.00 179.45 176.95 1aj3 h LEU 73 N -0.24 0.67 -0.28 5.20 3.38 -1.06 -1.78 115.31 121.20 1aj3 h LEU 73 Ca -0.01 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1aj3 h LEU 73 Cb 0.21 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 1aj3 h LEU 73 CO 0.00 0.39 0.12 0.28 0.09 0.00 0.00 178.44 179.32 1aj3 h SER 74 N 0.74 0.39 -0.43 -0.43 0.02 -1.05 0.53 113.55 113.33 1aj3 h SER 74 Ca 0.39 -0.16 -0.00 0.00 -0.84 0.00 0.00 61.79 61.17 1aj3 h SER 74 Cb 0.50 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 62.92 1aj3 h SER 74 CO -0.16 0.45 0.27 -2.24 -1.14 0.00 0.00 176.83 174.01 1aj3 h ASP 75 N 0.31 0.52 0.35 3.07 3.04 -0.46 -0.47 116.42 122.79 1aj3 h ASP 75 Ca 0.10 -0.02 -0.14 0.00 -3.24 0.00 0.00 57.03 53.72 1aj3 h ASP 75 Cb 0.18 -0.13 -0.01 0.00 -1.04 0.00 0.00 39.33 38.32 1aj3 h ASP 75 CO -0.01 0.40 -0.59 0.44 -2.04 0.00 0.00 179.24 177.44 1aj3 h ASP 76 N 0.61 0.27 -1.01 4.15 3.32 -1.00 -3.47 116.42 119.29 1aj3 h ASP 76 Ca 0.16 -0.15 -0.02 0.00 0.02 0.00 0.00 57.03 57.04 1aj3 h ASP 76 Cb -0.02 -0.08 0.01 0.00 0.22 0.00 0.00 39.33 39.45 1aj3 h ASP 76 CO -0.03 0.80 -0.03 -3.20 -1.72 0.00 0.00 179.24 175.06 1aj3 n ASN 77 N -3.88 -2.01 -4.77 6.45 2.85 0.14 -5.03 115.26 109.00 1aj3 n ASN 77 Ca -0.02 -0.02 -0.38 0.00 -0.11 0.00 0.00 54.58 54.04 1aj3 n ASN 77 Cb 0.61 -0.72 -0.04 0.00 1.24 0.00 0.00 39.78 40.86 1aj3 n ASN 77 CO 0.00 0.00 0.00 0.42 -2.11 0.00 0.00 177.26 175.57 1aj3 s THR 78 N -2.81 3.57 -0.18 -0.44 -4.23 -1.01 -4.95 115.64 105.59 1aj3 s THR 78 Ca 0.02 1.38 -0.29 0.00 -1.18 0.00 0.00 61.69 61.62 1aj3 s THR 78 Cb -0.01 -3.80 -0.05 0.00 1.34 0.00 0.00 72.50 69.99 1aj3 s THR 78 CO 0.03 0.17 1.97 -0.63 -0.54 0.00 0.00 174.62 175.62 1aj3 s ILE 79 N -1.42 3.23 0.00 2.99 -1.09 -1.26 -2.07 121.20 121.58 1aj3 s ILE 79 Ca 0.52 0.25 0.00 0.00 -2.23 0.00 0.00 60.65 59.19 1aj3 s ILE 79 Cb -0.27 -3.25 0.00 0.00 -1.58 0.00 0.00 42.46 37.35 1aj3 s ILE 79 CO 0.34 -0.12 0.00 0.61 -1.23 0.00 0.00 174.94 174.54 1aj3 n GLY 80 N 5.19 1.62 0.28 6.18 0.00 -1.26 -5.00 105.19 112.21 1aj3 n GLY 80 Ca 0.24 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.34 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 0.25 0.25 1.61 3.11 -1.76 -0.58 116.57 119.44 1aj3 h LYS 81 Ca 0.00 -0.02 0.01 0.00 -2.81 0.00 0.00 60.65 57.83 1aj3 h LYS 81 Cb 0.00 -0.06 -0.03 0.00 -1.00 0.00 0.00 32.23 31.14 1aj3 h LYS 81 CO 0.00 0.17 -0.36 1.05 -2.81 0.00 0.00 179.45 177.50 1aj3 h GLU 82 N 0.26 -0.64 -0.55 1.90 9.09 -1.95 0.18 114.58 122.87 1aj3 h GLU 82 Ca 0.45 0.04 0.08 0.00 0.05 0.00 0.00 59.36 59.98 1aj3 h GLU 82 Cb 0.81 0.15 -0.06 0.00 -1.65 0.00 0.00 28.75 27.99 1aj3 h GLU 82 CO -0.55 -0.43 0.22 1.49 0.05 0.00 0.00 179.01 179.79 1aj3 h GLU 83 N -0.67 0.40 -0.22 1.06 4.22 -1.75 -1.40 114.58 116.21 1aj3 h GLU 83 Ca 0.00 -0.02 0.03 0.00 0.08 0.00 0.00 59.36 59.44 1aj3 h GLU 83 Cb 0.64 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.77 1aj3 h GLU 83 CO -0.13 0.26 0.05 0.82 -2.18 0.00 0.00 179.01 177.83 1aj3 h ILE 84 N 0.41 0.91 -0.71 2.32 2.04 -0.66 -1.27 117.51 120.54 1aj3 h ILE 84 Ca 0.27 -0.05 0.08 0.00 1.00 0.00 0.00 64.86 66.16 1aj3 h ILE 84 Cb 0.29 0.76 -0.06 0.00 -0.74 0.00 0.00 36.82 37.06 1aj3 h ILE 84 CO -0.26 0.03 0.38 1.56 0.00 0.00 0.00 178.15 179.86 1aj3 h GLN 85 N 0.14 0.65 -0.12 2.37 1.08 0.04 0.20 115.11 119.47 1aj3 h GLN 85 Ca 0.10 -0.04 0.02 0.00 -1.45 0.00 0.00 58.65 57.28 1aj3 h GLN 85 Cb 0.09 -0.15 -0.02 0.00 -0.05 0.00 0.00 27.48 27.36 1aj3 h GLN 85 CO -0.13 0.43 0.01 0.37 -0.95 0.00 0.00 178.83 178.56 1aj3 h GLN 86 N 0.67 0.06 -0.04 1.46 -0.00 -0.71 0.40 115.11 116.94 1aj3 h GLN 86 Ca 0.34 -0.00 0.01 0.00 -0.00 0.00 0.00 58.65 59.00 1aj3 h GLN 86 Cb 0.29 -0.01 -0.02 0.00 0.00 0.00 0.00 27.48 27.74 1aj3 h GLN 86 CO -0.23 0.04 -0.04 0.00 0.00 0.00 0.00 178.83 178.59 1aj3 h ARG 87 N 0.06 -0.05 -0.75 1.69 3.08 -0.35 -2.27 114.38 115.78 1aj3 h ARG 87 Ca 0.05 0.00 0.09 0.00 0.07 0.00 0.00 59.98 60.20 1aj3 h ARG 87 Cb 0.05 0.01 -0.07 0.00 0.08 0.00 0.00 29.97 30.05 1aj3 h ARG 87 CO -0.08 -0.04 0.40 1.25 -1.07 0.00 0.00 179.97 180.43 1aj3 h LEU 88 N -0.06 0.55 -0.81 3.04 6.46 -0.35 -0.98 115.31 123.17 1aj3 h LEU 88 Ca 0.03 0.05 0.08 0.00 -0.12 0.00 0.00 57.88 57.92 1aj3 h LEU 88 Cb 0.10 -0.05 -0.07 0.00 -0.73 0.00 0.00 40.66 39.92 1aj3 h LEU 88 CO -0.08 0.32 0.47 0.00 -0.62 0.00 0.00 178.44 178.54 1aj3 h ALA 89 N 1.43 1.12 -0.19 1.25 0.00 -0.44 -0.97 119.26 121.46 1aj3 h ALA 89 Ca 0.36 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.28 1aj3 h ALA 89 Cb 0.34 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1aj3 h ALA 89 CO -0.25 0.15 0.11 0.37 0.00 0.00 0.00 179.25 179.63 1aj3 h GLN 90 N 0.83 0.27 -0.32 0.00 4.15 -0.67 -1.79 115.11 117.59 1aj3 h GLN 90 Ca 0.37 -0.03 0.07 0.00 0.77 0.00 0.00 58.65 59.82 1aj3 h GLN 90 Cb 0.26 -0.05 -0.07 0.00 0.21 0.00 0.00 27.48 27.83 1aj3 h GLN 90 CO -0.21 0.26 -0.11 0.35 -1.93 0.00 0.00 178.83 177.19 1aj3 h PHE 91 N 0.21 -0.26 -0.02 3.99 3.57 -0.38 -0.18 116.94 123.86 1aj3 h PHE 91 Ca 0.07 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.63 1aj3 h PHE 91 Cb 0.07 0.16 -0.04 0.00 2.79 0.00 0.00 35.95 38.94 1aj3 h PHE 91 CO -0.04 -0.18 -0.19 0.28 -2.23 0.00 0.00 178.31 175.96 1aj3 h VAL 92 N -0.05 0.55 -0.38 1.41 2.07 -1.00 0.14 116.25 118.99 1aj3 h VAL 92 Ca 0.16 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.76 1aj3 h VAL 92 Cb 0.29 0.55 -0.09 0.00 -1.52 0.00 0.00 31.29 30.52 1aj3 h VAL 92 CO -0.35 0.00 -0.25 -0.78 0.02 0.00 0.00 177.57 176.20 1aj3 h ASP 93 N -0.29 -0.84 0.24 0.57 1.82 -0.63 0.13 116.42 117.43 1aj3 h ASP 93 Ca 0.06 0.17 0.01 0.00 -0.39 0.00 0.00 57.03 56.88 1aj3 h ASP 93 Cb 0.37 0.42 -0.03 0.00 0.68 0.00 0.00 39.33 40.77 1aj3 h ASP 93 CO -0.19 -0.27 -0.38 0.45 -1.61 0.00 0.00 179.24 177.23 1aj3 h HIS 94 N -0.19 -1.05 -0.92 0.28 3.86 -0.54 -1.89 115.15 114.70 1aj3 h HIS 94 Ca 0.18 0.02 0.26 0.00 -1.16 0.00 0.00 60.37 59.67 1aj3 h HIS 94 Cb 0.48 0.43 -0.15 0.00 1.06 0.00 0.00 27.41 29.23 1aj3 h HIS 94 CO -0.47 -0.51 0.29 2.35 0.86 0.00 0.00 177.93 180.46 1aj3 h TRP 95 N -0.69 0.44 -0.10 2.45 7.01 0.26 0.86 115.95 126.19 1aj3 h TRP 95 Ca -0.00 0.05 0.04 0.00 2.11 0.00 0.00 58.89 61.09 1aj3 h TRP 95 Cb 0.67 -0.05 -0.05 0.00 -2.10 0.00 0.00 29.16 27.63 1aj3 h TRP 95 CO -0.28 -0.24 -0.24 0.87 -2.79 0.00 0.00 178.44 175.77 1aj3 h LYS 96 N 0.20 -0.31 -0.71 2.65 1.57 -0.17 0.15 116.57 119.95 1aj3 h LYS 96 Ca 0.60 0.02 0.06 0.00 -1.87 0.00 0.00 60.65 59.47 1aj3 h LYS 96 Cb 1.28 0.07 -0.06 0.00 0.08 0.00 0.00 32.23 33.60 1aj3 h LYS 96 CO -0.68 -0.21 0.40 1.05 -0.57 0.00 0.00 179.45 179.45 1aj3 h GLU 97 N -0.32 0.71 -0.35 3.15 4.11 -0.68 -0.60 114.58 120.60 1aj3 h GLU 97 Ca 0.09 -0.04 -0.01 0.00 0.07 0.00 0.00 59.36 59.46 1aj3 h GLU 97 Cb 0.45 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 1aj3 h GLU 97 CO -0.28 0.47 0.17 -0.07 0.07 0.00 0.00 179.01 179.37 1aj3 h LEU 98 N 0.73 0.47 -0.51 3.06 4.07 -0.67 -0.53 115.31 121.93 1aj3 h LEU 98 Ca 0.32 -0.13 0.02 0.00 0.08 0.00 0.00 57.88 58.17 1aj3 h LEU 98 Cb 0.20 -0.12 -0.03 0.00 1.08 0.00 0.00 40.66 41.79 1aj3 h LEU 98 CO -0.19 0.46 0.31 0.50 -1.08 0.00 0.00 178.44 178.45 1aj3 h LYS 99 N 0.44 0.61 0.34 1.13 3.64 -0.20 -1.10 116.57 121.41 1aj3 h LYS 99 Ca 0.12 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.46 1aj3 h LYS 99 Cb 0.12 -0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 31.79 1aj3 h LYS 99 CO -0.02 0.40 -0.28 0.37 -2.27 0.00 0.00 179.45 177.66 1aj3 h GLN 100 N 0.63 -0.60 -0.65 1.90 -0.00 -0.83 -2.25 115.11 113.30 1aj3 h GLN 100 Ca 0.20 0.04 0.13 0.00 -0.00 0.00 0.00 58.65 59.03 1aj3 h GLN 100 Cb 0.00 0.14 -0.12 0.00 0.00 0.00 0.00 27.48 27.50 1aj3 h GLN 100 CO -0.08 -0.40 -0.10 -0.07 0.00 0.00 0.00 178.83 178.18 1aj3 h LEU 101 N -0.63 -0.48 -0.37 -2.39 -0.00 -0.75 -0.09 115.31 110.61 1aj3 h LEU 101 Ca -0.02 0.18 0.08 0.00 -0.00 0.00 0.00 57.88 58.12 1aj3 h LEU 101 Cb 0.55 0.36 -0.08 0.00 -0.00 0.00 0.00 40.66 41.49 1aj3 h LEU 101 CO -0.02 -0.19 -0.21 0.00 -0.00 0.00 0.00 178.44 178.02 1aj3 h ALA 102 N 1.63 0.04 -0.42 1.53 0.00 -0.78 -0.89 119.26 120.37 1aj3 h ALA 102 Ca 0.33 0.13 0.08 0.00 0.00 0.00 0.00 54.91 55.44 1aj3 h ALA 102 Cb 0.52 0.49 -0.07 0.00 0.00 0.00 0.00 17.79 18.73 1aj3 h ALA 102 CO -0.63 -0.59 0.01 0.00 0.00 0.00 0.00 179.25 178.04 1aj3 h ALA 103 N 1.06 0.40 -0.58 0.00 0.00 -0.48 -1.33 119.26 118.31 1aj3 h ALA 103 Ca 0.18 0.12 0.11 0.00 0.00 0.00 0.00 54.91 55.32 1aj3 h ALA 103 Cb 0.44 0.20 -0.08 0.00 0.00 0.00 0.00 17.79 18.34 1aj3 h ALA 103 CO -0.46 -0.38 0.13 0.00 0.00 0.00 0.00 179.25 178.53 1aj3 h ALA 104 N 1.36 0.69 -0.34 0.00 0.00 -0.15 -1.10 119.26 119.72 1aj3 h ALA 104 Ca 0.21 0.13 0.07 0.00 0.00 0.00 0.00 54.91 55.31 1aj3 h ALA 104 Cb 0.29 0.17 -0.07 0.00 0.00 0.00 0.00 17.79 18.18 1aj3 h ALA 104 CO -0.34 -0.30 -0.12 -0.09 0.00 0.00 0.00 179.25 178.40 1aj3 h ARG 105 N 0.26 -0.05 -0.90 0.00 9.65 -0.10 -1.06 114.38 122.19 1aj3 h ARG 105 Ca 0.30 0.00 0.12 0.00 -1.10 0.00 0.00 59.98 59.30 1aj3 h ARG 105 Cb 0.44 0.01 -0.08 0.00 -1.39 0.00 0.00 29.97 28.95 1aj3 h ARG 105 CO -0.39 -0.03 0.53 0.78 2.80 0.00 0.00 179.97 183.66 1aj3 h GLY 106 N -0.05 1.45 1.00 2.80 0.00 -0.69 -3.44 103.07 104.14 1aj3 h GLY 106 Ca 0.17 -0.34 0.00 0.00 0.00 0.00 0.00 47.33 47.16 1aj3 h GLY 106 CO -0.38 0.10 0.00 -1.06 0.00 0.00 0.00 176.54 175.20