#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 0.24 -1.00 -0.41 7.50 -2.06 -2.79 115.11 116.59 1aj3 h GLN 11 Ca 0.00 -0.07 0.13 0.00 0.50 0.00 0.00 58.65 59.21 1aj3 h GLN 11 Cb 0.00 -0.03 -0.09 0.00 0.05 0.00 0.00 27.48 27.42 1aj3 h GLN 11 CO 0.00 0.44 0.63 0.35 -1.50 0.00 0.00 178.83 178.75 1aj3 h PHE 12 N 0.01 1.14 -0.49 2.96 3.57 -1.99 -0.28 116.94 121.86 1aj3 h PHE 12 Ca 0.04 0.03 0.10 0.00 3.53 0.00 0.00 57.97 61.67 1aj3 h PHE 12 Cb 0.32 -0.36 -0.10 0.00 2.79 0.00 0.00 35.95 38.59 1aj3 h PHE 12 CO 0.02 0.44 -0.27 0.35 -2.23 0.00 0.00 178.31 176.62 1aj3 h PHE 13 N 0.98 -0.72 0.28 0.41 3.04 -1.94 0.64 116.94 119.63 1aj3 h PHE 13 Ca 0.50 0.06 -0.01 0.00 3.98 0.00 0.00 57.97 62.50 1aj3 h PHE 13 Cb 0.52 0.39 -0.00 0.00 2.56 0.00 0.00 35.95 39.42 1aj3 h PHE 13 CO -0.00 -0.34 -0.15 -0.09 -2.02 0.00 0.00 178.31 175.70 1aj3 h ARG 14 N -0.16 -0.39 -0.85 1.11 2.43 -1.07 -2.28 114.38 113.18 1aj3 h ARG 14 Ca 0.22 0.03 0.21 0.00 -0.81 0.00 0.00 59.98 59.63 1aj3 h ARG 14 Cb 0.51 0.09 -0.13 0.00 -0.42 0.00 0.00 29.97 30.02 1aj3 h ARG 14 CO -0.59 -0.26 0.27 -0.44 -1.51 0.00 0.00 179.97 177.44 1aj3 h ASP 15 N -0.40 0.11 0.33 -3.80 3.32 0.37 0.24 116.42 116.58 1aj3 h ASP 15 Ca -0.03 0.17 -0.00 0.00 0.02 0.00 0.00 57.03 57.19 1aj3 h ASP 15 Cb 0.32 0.21 -0.03 0.00 0.22 0.00 0.00 39.33 40.05 1aj3 h ASP 15 CO 0.04 -0.08 -0.50 -0.03 -1.72 0.00 0.00 179.24 176.96 1aj3 h MET 16 N 0.29 -0.85 -0.61 3.56 4.05 0.76 -0.53 114.93 121.60 1aj3 h MET 16 Ca 0.52 0.06 0.09 0.00 -0.28 0.00 0.00 59.70 60.09 1aj3 h MET 16 Cb 0.99 0.19 -0.07 0.00 -0.80 0.00 0.00 31.60 31.91 1aj3 h MET 16 CO -0.58 -0.56 0.23 0.22 0.23 0.00 0.00 176.91 176.45 1aj3 h ASP 17 N -0.88 0.24 -0.93 1.39 1.82 -0.80 0.13 116.42 117.39 1aj3 h ASP 17 Ca -0.03 0.08 0.25 0.00 -0.39 0.00 0.00 57.03 56.93 1aj3 h ASP 17 Cb 0.81 0.05 -0.14 0.00 0.68 0.00 0.00 39.33 40.74 1aj3 h ASP 17 CO -0.16 0.14 0.41 -2.24 -1.61 0.00 0.00 179.24 175.78 1aj3 h ASP 18 N 0.42 0.31 0.03 2.28 3.04 0.33 0.32 116.42 123.15 1aj3 h ASP 18 Ca 0.30 0.17 0.00 0.00 -3.24 0.00 0.00 57.03 54.27 1aj3 h ASP 18 Cb 0.37 0.16 -0.00 0.00 -1.04 0.00 0.00 39.33 38.82 1aj3 h ASP 18 CO -0.30 -0.07 -0.06 -0.33 -2.04 0.00 0.00 179.24 176.44 1aj3 h GLU 19 N 0.34 -0.10 -0.95 4.15 3.07 0.60 0.80 114.58 122.49 1aj3 h GLU 19 Ca 0.61 0.01 0.20 0.00 -0.50 0.00 0.00 59.36 59.67 1aj3 h GLU 19 Cb 1.23 0.02 -0.08 0.00 -0.84 0.00 0.00 28.75 29.08 1aj3 h GLU 19 CO -0.58 -0.07 0.61 0.93 -1.40 0.00 0.00 179.01 178.50 1aj3 h GLU 20 N -0.10 0.55 -0.38 2.33 4.39 -1.33 0.83 114.58 120.86 1aj3 h GLU 20 Ca -0.00 -0.03 -0.04 0.00 0.34 0.00 0.00 59.36 59.63 1aj3 h GLU 20 Cb 0.10 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 28.60 1aj3 h GLU 20 CO -0.02 0.36 0.09 0.77 -1.16 0.00 0.00 179.01 179.05 1aj3 h SER 21 N 0.56 0.52 0.46 1.42 0.02 0.47 -2.84 113.55 114.16 1aj3 h SER 21 Ca 0.52 -0.07 -0.01 0.00 -0.84 0.00 0.00 61.79 61.38 1aj3 h SER 21 Cb 1.06 -0.13 -0.03 0.00 0.14 0.00 0.00 62.40 63.44 1aj3 h SER 21 CO -0.26 0.53 -0.50 -0.25 -1.14 0.00 0.00 176.83 175.21 1aj3 h TRP 22 N 0.56 -1.39 -0.96 3.45 2.91 0.76 -0.25 115.95 121.02 1aj3 h TRP 22 Ca 0.13 0.01 0.14 0.00 1.13 0.00 0.00 58.89 60.30 1aj3 h TRP 22 Cb 0.22 0.55 -0.15 0.00 -0.51 0.00 0.00 29.16 29.27 1aj3 h TRP 22 CO 0.01 -0.66 -0.40 -0.89 -1.03 0.00 0.00 178.44 175.47 1aj3 n ILE 23 N -5.55 -0.53 0.02 2.65 2.08 -1.08 0.35 119.36 117.30 1aj3 n ILE 23 Ca -0.12 2.25 -0.10 0.00 0.56 0.00 0.00 62.75 65.34 1aj3 n ILE 23 Cb 0.46 -2.94 -0.04 0.00 -0.75 0.00 0.00 39.64 36.36 1aj3 n ILE 23 CO 0.00 0.00 0.00 0.11 0.56 0.00 0.00 176.55 177.22 1aj3 h LYS 24 N 0.00 -0.13 -0.93 0.38 1.57 -1.41 0.15 116.57 116.18 1aj3 h LYS 24 Ca 0.30 0.01 0.06 0.00 -1.87 0.00 0.00 60.65 59.15 1aj3 h LYS 24 Cb 0.54 0.03 -0.06 0.00 0.08 0.00 0.00 32.23 32.82 1aj3 h LYS 24 CO -0.94 -0.09 0.60 0.93 -0.57 0.00 0.00 179.45 179.38 1aj3 h GLU 25 N -0.14 1.07 -0.13 3.15 3.07 0.14 0.57 114.58 122.31 1aj3 h GLU 25 Ca 0.06 -0.06 -0.05 0.00 -0.50 0.00 0.00 59.36 58.81 1aj3 h GLU 25 Cb 0.22 -0.24 -0.00 0.00 -0.84 0.00 0.00 28.75 27.89 1aj3 h GLU 25 CO -0.14 0.71 -0.11 -0.22 -1.40 0.00 0.00 179.01 177.85 1aj3 h LYS 26 N 1.10 0.29 -0.81 2.33 3.11 0.32 -2.10 116.57 120.82 1aj3 h LYS 26 Ca 0.40 -0.15 0.08 0.00 -2.81 0.00 0.00 60.65 58.17 1aj3 h LYS 26 Cb 0.13 0.00 -0.05 0.00 -1.00 0.00 0.00 32.23 31.31 1aj3 h LYS 26 CO -0.16 0.68 0.53 -0.22 -2.81 0.00 0.00 179.45 177.46 1aj3 h LYS 27 N -0.08 0.78 -0.33 1.90 1.63 -0.29 -1.04 116.57 119.14 1aj3 h LYS 27 Ca 0.02 -0.05 -0.03 0.00 -0.85 0.00 0.00 60.65 59.75 1aj3 h LYS 27 Cb 0.61 -0.18 -0.01 0.00 -0.60 0.00 0.00 32.23 32.05 1aj3 h LYS 27 CO 0.03 0.52 0.11 1.25 -3.45 0.00 0.00 179.45 177.90 1aj3 h LEU 28 N 0.81 0.48 -0.51 5.20 7.12 -0.73 -2.23 115.31 125.45 1aj3 h LEU 28 Ca 0.36 -0.20 0.10 0.00 0.13 0.00 0.00 57.88 58.27 1aj3 h LEU 28 Cb 0.35 -0.13 -0.08 0.00 -0.53 0.00 0.00 40.66 40.27 1aj3 h LEU 28 CO -0.14 0.55 0.04 0.25 -0.13 0.00 0.00 178.44 179.02 1aj3 h LEU 29 N 0.39 -0.14 -0.22 2.25 5.85 -0.50 0.45 115.31 123.38 1aj3 h LEU 29 Ca 0.11 0.11 0.02 0.00 0.84 0.00 0.00 57.88 58.96 1aj3 h LEU 29 Cb 0.24 0.19 -0.02 0.00 0.37 0.00 0.00 40.66 41.43 1aj3 h LEU 29 CO -0.00 -0.04 0.06 0.58 -0.34 0.00 0.00 178.44 178.70 1aj3 h VAL 30 N 0.16 0.93 0.00 1.05 2.07 -1.21 -0.98 116.25 118.27 1aj3 h VAL 30 Ca 0.26 -0.06 -0.02 0.00 0.82 0.00 0.00 66.70 67.71 1aj3 h VAL 30 Cb 0.39 0.75 -0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1aj3 h VAL 30 CO -0.40 0.03 -0.09 0.28 0.02 0.00 0.00 177.57 177.41 1aj3 h SER 31 N 0.16 0.00 0.07 0.57 0.02 -0.67 -3.03 113.55 110.67 1aj3 h SER 31 Ca 0.10 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.04 1aj3 h SER 31 Cb 0.07 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.61 1aj3 h SER 31 CO -0.11 0.09 -0.03 0.28 -1.14 0.00 0.00 176.83 175.92 1aj3 h SER 32 N 0.00 -0.08 -3.80 3.07 0.02 -0.05 -3.41 113.55 109.30 1aj3 h SER 32 Ca -0.00 -0.49 -0.71 0.00 -0.84 0.00 0.00 61.79 59.75 1aj3 h SER 32 Cb 0.22 0.02 -0.33 0.00 0.14 0.00 0.00 62.40 62.45 1aj3 h SER 32 CO 0.01 0.61 -0.38 -0.70 -1.14 0.00 0.00 176.83 175.23 1aj3 s GLU 33 N -2.65 2.49 -0.34 3.45 -6.30 -0.46 -4.98 118.70 109.91 1aj3 s GLU 33 Ca -0.12 -2.21 0.07 0.00 -2.50 0.00 0.00 54.97 50.20 1aj3 s GLU 33 Cb -0.01 -3.78 0.19 0.00 0.00 0.00 0.00 34.13 30.53 1aj3 s GLU 33 CO 0.45 -1.16 0.59 0.16 0.02 0.00 0.00 175.26 175.32 1aj3 s ASP 34 N 1.44 -1.40 -0.68 -1.70 1.47 -1.22 -4.69 116.67 109.88 1aj3 s ASP 34 Ca 0.13 -0.29 -0.07 0.00 1.18 0.00 0.00 52.55 53.49 1aj3 s ASP 34 Cb -0.21 1.92 0.01 0.00 -0.34 0.00 0.00 42.92 44.30 1aj3 s ASP 34 CO -0.04 -0.25 0.65 -1.22 0.68 0.00 0.00 175.17 175.00 1aj3 n TYR 35 N 4.97 -2.75 0.44 2.11 4.01 -1.26 -4.94 117.16 119.74 1aj3 n TYR 35 Ca 0.07 1.09 -0.17 0.00 -0.16 0.00 0.00 57.90 58.73 1aj3 n TYR 35 Cb 0.55 -3.43 -0.08 0.00 -0.31 0.00 0.00 39.34 36.06 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.78 -0.46 0.00 0.00 176.86 177.18 1aj3 h GLY 36 N 0.67 -1.17 -5.74 2.72 0.00 -1.93 -3.45 103.07 94.17 1aj3 h GLY 36 Ca -0.26 0.43 -0.36 0.00 0.00 0.00 0.00 47.33 47.14 1aj3 h GLY 36 CO 0.30 -0.43 -0.76 -1.60 0.00 0.00 0.00 176.54 174.05 1aj3 s ARG 37 N -5.43 0.58 0.28 4.80 3.52 -1.26 -5.05 118.95 116.40 1aj3 s ARG 37 Ca -0.16 -0.15 -0.07 0.00 -0.13 0.00 0.00 55.73 55.22 1aj3 s ARG 37 Cb 0.02 -0.60 0.50 0.00 -1.56 0.00 0.00 34.95 33.31 1aj3 s ARG 37 CO 0.49 0.03 1.55 -0.40 -0.81 0.00 0.00 175.30 176.16 1aj3 n ASP 38 N 3.43 -0.32 -0.01 -2.12 5.68 -1.26 0.17 116.55 122.11 1aj3 n ASP 38 Ca -0.19 1.71 0.00 0.00 -0.50 0.00 0.00 54.79 55.81 1aj3 n ASP 38 Cb 0.55 -0.53 0.00 0.00 -1.14 0.00 0.00 41.12 40.00 1aj3 n ASP 38 CO 0.00 0.00 0.00 -0.11 -1.33 0.00 0.00 177.20 175.76 1aj3 n LEU 39 N -5.60 0.01 -0.26 -2.12 0.00 -1.26 -1.32 117.00 106.44 1aj3 n LEU 39 Ca 0.17 -0.00 0.02 0.00 0.00 0.00 0.00 56.01 56.20 1aj3 n LEU 39 Cb 0.53 -0.00 0.03 0.00 0.00 0.00 0.00 43.42 43.98 1aj3 n LEU 39 CO -0.11 0.00 0.34 0.41 0.00 0.00 0.00 177.39 178.02 1aj3 n THR 40 N -0.48 0.46 0.10 1.96 -1.04 0.44 -4.92 114.28 110.81 1aj3 n THR 40 Ca 0.00 -0.54 -0.15 0.00 -2.04 0.00 0.00 64.05 61.32 1aj3 n THR 40 Cb 0.00 0.46 -0.09 0.00 -1.82 0.00 0.00 70.33 68.88 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 0.00 -1.17 0.74 3.41 0.00 -1.15 0.53 103.07 105.43 1aj3 h GLY 41 Ca 0.00 0.64 0.00 0.00 0.00 0.00 0.00 47.33 47.97 1aj3 h GLY 41 CO 0.00 -0.29 -0.23 -0.24 0.00 0.00 0.00 176.54 175.78 1aj3 h VAL 42 N -0.66 0.50 -0.82 4.60 3.04 -1.91 0.13 116.25 121.13 1aj3 h VAL 42 Ca -0.00 0.00 0.08 0.00 -1.01 0.00 0.00 66.70 65.76 1aj3 h VAL 42 Cb 0.67 0.50 -0.05 0.00 -2.01 0.00 0.00 31.29 30.40 1aj3 h VAL 42 CO -0.26 0.00 0.54 1.56 -1.01 0.00 0.00 177.57 178.39 1aj3 h GLN 43 N -0.50 0.82 -0.47 4.17 7.50 -1.90 -0.95 115.11 123.78 1aj3 h GLN 43 Ca -0.01 -0.05 -0.07 0.00 0.50 0.00 0.00 58.65 59.02 1aj3 h GLN 43 Cb 0.47 -0.19 -0.02 0.00 0.05 0.00 0.00 27.48 27.79 1aj3 h GLN 43 CO -0.05 0.54 0.01 -0.97 -1.50 0.00 0.00 178.83 176.86 1aj3 h ASN 44 N 0.85 0.80 0.10 1.46 -1.24 0.64 -0.52 115.58 117.67 1aj3 h ASN 44 Ca 0.36 -0.30 0.01 0.00 0.71 0.00 0.00 56.30 57.09 1aj3 h ASN 44 Cb 0.31 -0.21 -0.02 0.00 0.73 0.00 0.00 38.32 39.13 1aj3 h ASN 44 CO -0.14 0.91 -0.18 0.25 -1.29 0.00 0.00 177.43 176.98 1aj3 h LEU 45 N 0.67 -0.51 -1.00 0.34 5.85 0.52 0.23 115.31 121.41 1aj3 h LEU 45 Ca 0.13 0.06 0.10 0.00 0.84 0.00 0.00 57.88 59.01 1aj3 h LEU 45 Cb 0.49 0.19 -0.08 0.00 0.37 0.00 0.00 40.66 41.64 1aj3 h LEU 45 CO 0.02 -0.26 0.64 -0.09 -0.34 0.00 0.00 178.44 178.41 1aj3 h ARG 46 N -0.35 1.03 -0.43 1.25 1.12 -1.17 0.14 114.38 115.96 1aj3 h ARG 46 Ca 0.03 -0.06 0.04 0.00 -1.11 0.00 0.00 59.98 58.87 1aj3 h ARG 46 Cb 0.37 -0.23 -0.04 0.00 -0.01 0.00 0.00 29.97 30.06 1aj3 h ARG 46 CO -0.10 0.68 0.20 -0.22 -3.11 0.00 0.00 179.97 177.42 1aj3 h LYS 47 N 1.06 0.39 -0.15 0.20 1.63 0.29 -1.08 116.57 118.92 1aj3 h LYS 47 Ca 0.47 -0.02 0.03 0.00 -0.85 0.00 0.00 60.65 60.28 1aj3 h LYS 47 Cb 0.37 -0.09 -0.03 0.00 -0.60 0.00 0.00 32.23 31.88 1aj3 h LYS 47 CO -0.23 0.26 -0.03 -0.22 -3.45 0.00 0.00 179.45 175.78 1aj3 h LYS 48 N 0.40 0.01 -0.42 1.90 1.63 0.13 0.20 116.57 120.43 1aj3 h LYS 48 Ca 0.19 -0.00 0.08 0.00 -0.85 0.00 0.00 60.65 60.07 1aj3 h LYS 48 Cb 0.12 -0.00 -0.08 0.00 -0.60 0.00 0.00 32.23 31.67 1aj3 h LYS 48 CO -0.15 0.01 -0.11 1.25 -3.45 0.00 0.00 179.45 177.00 1aj3 h HIS 49 N 0.01 -0.23 -0.97 1.91 2.76 -0.65 0.56 115.15 118.53 1aj3 h HIS 49 Ca 0.07 0.04 0.08 0.00 -2.20 0.00 0.00 60.37 58.36 1aj3 h HIS 49 Cb 0.10 0.17 -0.07 0.00 1.55 0.00 0.00 27.41 29.16 1aj3 h HIS 49 CO -0.18 -0.18 0.62 -0.22 -1.30 0.00 0.00 177.93 176.67 1aj3 h LYS 50 N -0.00 1.04 -0.17 5.26 3.11 -0.59 0.12 116.57 125.34 1aj3 h LYS 50 Ca 0.20 -0.06 -0.08 0.00 -2.81 0.00 0.00 60.65 57.90 1aj3 h LYS 50 Cb 0.31 -0.23 -0.01 0.00 -1.00 0.00 0.00 32.23 31.29 1aj3 h LYS 50 CO -0.43 0.69 -0.24 -0.09 -2.81 0.00 0.00 179.45 176.56 1aj3 h ARG 51 N 1.07 0.31 0.18 1.90 2.43 0.13 -2.80 114.38 117.61 1aj3 h ARG 51 Ca 0.44 -0.10 -0.01 0.00 -0.81 0.00 0.00 59.98 59.50 1aj3 h ARG 51 Cb 0.27 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.80 1aj3 h ARG 51 CO -0.20 0.54 -0.09 1.25 -1.51 0.00 0.00 179.97 179.96 1aj3 h LEU 52 N 0.28 -0.20 -0.28 3.80 5.85 0.26 0.31 115.31 125.33 1aj3 h LEU 52 Ca 0.04 -0.03 0.06 0.00 0.84 0.00 0.00 57.88 58.80 1aj3 h LEU 52 Cb 0.59 0.05 -0.06 0.00 0.37 0.00 0.00 40.66 41.61 1aj3 h LEU 52 CO 0.04 -0.10 -0.13 -0.33 -0.34 0.00 0.00 178.44 177.57 1aj3 h GLU 53 N -0.29 -0.09 -0.59 1.25 4.39 -1.20 0.11 114.58 118.16 1aj3 h GLU 53 Ca -0.02 0.01 0.03 0.00 0.34 0.00 0.00 59.36 59.71 1aj3 h GLU 53 Cb 0.22 0.02 -0.04 0.00 -0.10 0.00 0.00 28.75 28.85 1aj3 h GLU 53 CO 0.04 -0.06 0.35 0.00 -1.16 0.00 0.00 179.01 178.18 1aj3 h ALA 54 N 1.13 0.76 -0.11 3.43 0.00 -1.29 -1.11 119.26 122.08 1aj3 h ALA 54 Ca 0.15 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.09 1aj3 h ALA 54 Cb 0.32 -0.17 -0.06 0.00 0.00 0.00 0.00 17.79 17.88 1aj3 h ALA 54 CO -0.34 0.08 -0.25 0.93 0.00 0.00 0.00 179.25 179.67 1aj3 h GLU 55 N 0.70 -0.31 -0.58 0.00 3.07 0.98 -1.02 114.58 117.42 1aj3 h GLU 55 Ca 0.24 0.02 0.01 0.00 -0.50 0.00 0.00 59.36 59.13 1aj3 h GLU 55 Cb 0.04 0.07 -0.03 0.00 -0.84 0.00 0.00 28.75 27.99 1aj3 h GLU 55 CO -0.11 -0.21 0.38 -0.07 -1.40 0.00 0.00 179.01 177.61 1aj3 h LEU 56 N -0.32 0.64 -0.65 1.33 -0.00 -0.41 0.22 115.31 116.12 1aj3 h LEU 56 Ca 0.10 -0.01 -0.03 0.00 -0.00 0.00 0.00 57.88 57.93 1aj3 h LEU 56 Cb 0.46 -0.16 -0.03 0.00 -0.00 0.00 0.00 40.66 40.94 1aj3 h LEU 56 CO -0.30 0.46 0.27 0.00 -0.00 0.00 0.00 178.44 178.87 1aj3 h ALA 57 N 1.65 0.84 0.00 1.53 0.00 -0.09 -1.96 119.26 121.23 1aj3 h ALA 57 Ca 0.22 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 54.89 1aj3 h ALA 57 Cb -0.04 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.49 1aj3 h ALA 57 CO -0.05 0.44 -0.38 0.00 0.00 0.00 0.00 179.25 179.26 1aj3 h ALA 58 N 1.12 0.77 -0.24 0.00 0.00 -0.51 -3.31 119.26 117.09 1aj3 h ALA 58 Ca 0.22 -0.32 -0.12 0.00 0.00 0.00 0.00 54.91 54.68 1aj3 h ALA 58 Cb 0.18 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 1aj3 h ALA 58 CO -0.02 0.43 -0.34 0.45 0.00 0.00 0.00 179.25 179.78 1aj3 h HIS 59 N 0.00 0.80 0.66 0.00 -0.00 -0.22 -2.76 115.15 113.63 1aj3 h HIS 59 Ca -0.01 -0.26 -0.03 0.00 -0.00 0.00 0.00 60.37 60.07 1aj3 h HIS 59 Cb 1.27 -0.16 -0.01 0.00 -0.00 0.00 0.00 27.41 28.51 1aj3 h HIS 59 CO 0.00 1.01 -0.49 1.49 -0.00 0.00 0.00 177.93 179.94 1aj3 h GLU 60 N 0.35 -1.06 -0.14 2.45 4.57 -1.46 -0.04 114.58 119.26 1aj3 h GLU 60 Ca 0.02 0.07 0.01 0.00 -1.18 0.00 0.00 59.36 58.28 1aj3 h GLU 60 Cb 0.92 0.24 -0.01 0.00 -0.16 0.00 0.00 28.75 29.74 1aj3 h GLU 60 CO 0.08 -0.71 0.07 -1.35 -1.18 0.00 0.00 179.01 175.92 1aj3 h PRO 61 N -1.10 0.15 0.11 0.92 0.11 -1.70 0.10 132.00 130.59 1aj3 h PRO 61 Ca -0.09 -0.01 0.02 0.00 0.11 0.00 0.00 66.00 66.03 1aj3 h PRO 61 Cb 0.91 -0.03 -0.04 0.00 0.11 0.00 0.00 31.00 31.95 1aj3 h PRO 61 CO 0.04 0.10 -0.31 0.00 -0.21 0.00 0.00 178.00 177.62 1aj3 h ALA 62 N 1.07 -0.52 0.65 -0.75 0.00 -1.47 0.19 119.26 118.43 1aj3 h ALA 62 Ca 0.06 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 1aj3 h ALA 62 Cb 0.01 0.51 0.01 0.00 0.00 0.00 0.00 17.79 18.31 1aj3 h ALA 62 CO -0.04 -0.85 -0.31 0.82 0.00 0.00 0.00 179.25 178.87 1aj3 h ILE 63 N -0.52 0.13 -0.69 0.00 5.03 -0.95 -3.14 117.51 117.37 1aj3 h ILE 63 Ca 0.03 -0.32 0.15 0.00 -0.12 0.00 0.00 64.86 64.60 1aj3 h ILE 63 Cb 0.56 0.18 -0.11 0.00 -3.03 0.00 0.00 36.82 34.42 1aj3 h ILE 63 CO -0.19 0.02 0.10 1.56 -0.68 0.00 0.00 178.15 178.96 1aj3 h GLN 64 N -1.16 0.20 -0.62 2.37 7.50 -0.80 -1.22 115.11 121.38 1aj3 h GLN 64 Ca -0.09 -0.01 0.11 0.00 0.50 0.00 0.00 58.65 59.16 1aj3 h GLN 64 Cb 0.70 -0.04 -0.12 0.00 0.05 0.00 0.00 27.48 28.07 1aj3 h GLN 64 CO 0.15 0.13 -0.34 0.78 -1.50 0.00 0.00 178.83 178.05 1aj3 h GLY 65 N 0.20 -0.09 0.81 3.46 0.00 -0.63 0.27 103.07 107.10 1aj3 h GLY 65 Ca 0.38 0.44 0.01 0.00 0.00 0.00 0.00 47.33 48.16 1aj3 h GLY 65 CO -0.52 -0.21 -0.10 -2.08 0.00 0.00 0.00 176.54 173.63 1aj3 h VAL 66 N -0.15 0.76 -0.35 4.60 2.07 -1.19 -1.32 116.25 120.67 1aj3 h VAL 66 Ca 0.24 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.84 1aj3 h VAL 66 Cb 0.55 0.76 -0.08 0.00 -1.52 0.00 0.00 31.29 31.00 1aj3 h VAL 66 CO -0.70 0.00 -0.19 0.25 0.02 0.00 0.00 177.57 176.95 1aj3 h LEU 67 N -0.20 -0.65 -0.29 2.57 5.85 -0.67 0.16 115.31 122.08 1aj3 h LEU 67 Ca 0.02 0.14 0.06 0.00 0.84 0.00 0.00 57.88 58.94 1aj3 h LEU 67 Cb 0.22 0.34 -0.06 0.00 0.37 0.00 0.00 40.66 41.54 1aj3 h LEU 67 CO -0.06 -0.23 -0.07 0.44 -0.34 0.00 0.00 178.44 178.17 1aj3 h ASP 68 N -0.14 -0.28 0.02 1.25 3.32 -0.24 -0.90 116.42 119.45 1aj3 h ASP 68 Ca 0.18 0.09 0.02 0.00 0.02 0.00 0.00 57.03 57.33 1aj3 h ASP 68 Cb 0.41 0.18 -0.02 0.00 0.22 0.00 0.00 39.33 40.12 1aj3 h ASP 68 CO -0.44 -0.10 -0.11 0.74 -1.72 0.00 0.00 179.24 177.61 1aj3 h THR 69 N -0.00 0.72 -0.87 0.35 2.02 -0.25 -0.38 112.91 114.50 1aj3 h THR 69 Ca 0.14 0.00 0.17 0.00 0.77 0.00 0.00 66.41 67.49 1aj3 h THR 69 Cb 0.22 0.72 -0.10 0.00 -1.74 0.00 0.00 68.15 67.24 1aj3 h THR 69 CO -0.30 0.00 0.43 1.23 0.37 0.00 0.00 175.52 177.24 1aj3 h GLY 70 N -0.20 1.44 1.00 2.16 0.00 -0.17 0.42 103.07 107.71 1aj3 h GLY 70 Ca 0.04 -0.23 -0.04 0.00 0.00 0.00 0.00 47.33 47.10 1aj3 h GLY 70 CO -0.10 -0.11 0.24 1.70 0.00 0.00 0.00 176.54 178.27 1aj3 h LYS 71 N 0.56 0.90 -0.25 4.80 3.11 -0.51 -2.21 116.57 122.97 1aj3 h LYS 71 Ca 0.49 -0.17 -0.05 0.00 -2.81 0.00 0.00 60.65 58.12 1aj3 h LYS 71 Cb 0.78 -0.15 -0.01 0.00 -1.00 0.00 0.00 32.23 31.85 1aj3 h LYS 71 CO -0.41 0.77 -0.06 0.87 -2.81 0.00 0.00 179.45 177.81 1aj3 h LYS 72 N 0.84 0.38 -0.63 1.90 1.79 0.11 -0.19 116.57 120.76 1aj3 h LYS 72 Ca 0.20 -0.08 -0.01 0.00 -2.18 0.00 0.00 60.65 58.58 1aj3 h LYS 72 Cb 0.21 -0.06 -0.03 0.00 -1.58 0.00 0.00 32.23 30.77 1aj3 h LYS 72 CO -0.02 0.46 0.36 -0.07 -1.08 0.00 0.00 179.45 179.10 1aj3 h LEU 73 N 0.37 0.78 -0.43 2.94 4.07 0.26 0.30 115.31 123.59 1aj3 h LEU 73 Ca 0.08 -0.08 -0.17 0.00 0.08 0.00 0.00 57.88 57.78 1aj3 h LEU 73 Cb 0.34 -0.20 -0.01 0.00 1.08 0.00 0.00 40.66 41.86 1aj3 h LEU 73 CO 0.01 0.64 -0.77 0.28 -1.08 0.00 0.00 178.44 177.52 1aj3 h SER 74 N 0.86 0.22 -0.32 -0.43 0.02 -1.09 0.40 113.55 113.22 1aj3 h SER 74 Ca 0.22 -0.16 -0.12 0.00 -0.84 0.00 0.00 61.79 60.89 1aj3 h SER 74 Cb 0.02 -0.07 -0.01 0.00 0.14 0.00 0.00 62.40 62.48 1aj3 h SER 74 CO -0.04 0.91 -0.24 0.44 -1.14 0.00 0.00 176.83 176.75 1aj3 h ASP 75 N 0.11 0.84 0.03 3.07 5.19 -0.55 -3.34 116.42 121.78 1aj3 h ASP 75 Ca -0.03 -0.32 -0.36 0.00 -0.62 0.00 0.00 57.03 55.71 1aj3 h ASP 75 Cb 1.35 -0.23 -0.05 0.00 0.18 0.00 0.00 39.33 40.58 1aj3 h ASP 75 CO 0.12 1.05 -2.01 -0.90 -3.12 0.00 0.00 179.24 174.37 1aj3 n ASP 76 N -4.10 1.98 -4.84 6.45 5.68 0.05 -5.01 116.55 116.76 1aj3 n ASP 76 Ca -0.00 0.24 -0.24 0.00 -0.50 0.00 0.00 54.79 54.28 1aj3 n ASP 76 Cb 0.45 -0.80 -0.04 0.00 -1.14 0.00 0.00 41.12 39.60 1aj3 n ASP 76 CO 0.00 0.00 0.00 0.20 -1.33 0.00 0.00 177.20 176.07 1aj3 s ASN 77 N -7.00 4.70 0.00 -1.12 0.02 0.14 -5.05 114.94 106.62 1aj3 s ASN 77 Ca -0.31 -1.04 0.00 0.00 -1.02 0.00 0.00 52.86 50.49 1aj3 s ASN 77 Cb 0.09 -0.18 0.00 0.00 0.02 0.00 0.00 41.25 41.18 1aj3 s ASN 77 CO 0.62 -0.78 0.53 0.35 0.02 0.00 0.00 177.10 177.84 1aj3 n THR 78 N -1.52 0.18 -1.53 1.60 -2.24 -1.26 -3.94 114.28 105.57 1aj3 n THR 78 Ca -0.00 -0.52 -0.34 0.00 -2.27 0.00 0.00 64.05 60.93 1aj3 n THR 78 Cb 0.64 1.03 -0.09 0.00 -2.10 0.00 0.00 70.33 69.80 1aj3 n THR 78 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1aj3 n ILE 79 N -0.09 -0.04 -3.78 2.28 0.13 -1.26 -3.28 119.36 113.32 1aj3 n ILE 79 Ca 0.00 -0.47 -0.22 0.00 -1.10 0.00 0.00 62.75 60.96 1aj3 n ILE 79 Cb 0.09 -1.67 -0.01 0.00 -0.84 0.00 0.00 39.64 37.21 1aj3 n ILE 79 CO 0.00 0.00 0.00 0.61 2.80 0.00 0.00 176.55 179.96 1aj3 n GLY 80 N 6.23 -0.32 0.26 4.50 0.00 -1.26 -4.75 105.19 109.85 1aj3 n GLY 80 Ca 0.51 0.15 0.03 0.00 0.00 0.00 0.00 46.02 46.70 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 -0.05 0.09 -0.66 1.61 -0.00 -1.90 0.80 116.57 116.46 1aj3 h LYS 81 Ca -0.36 -0.01 0.03 0.00 -0.00 0.00 0.00 60.65 60.31 1aj3 h LYS 81 Cb 0.73 -0.02 -0.04 0.00 -0.00 0.00 0.00 32.23 32.89 1aj3 h LYS 81 CO 0.30 0.06 0.41 0.93 -0.00 0.00 0.00 179.45 181.15 1aj3 h GLU 82 N 0.10 0.78 -0.11 0.07 3.07 -1.91 0.08 114.58 116.65 1aj3 h GLU 82 Ca 0.36 -0.05 0.03 0.00 -0.50 0.00 0.00 59.36 59.20 1aj3 h GLU 82 Cb 0.61 -0.18 -0.03 0.00 -0.84 0.00 0.00 28.75 28.32 1aj3 h GLU 82 CO -0.61 0.52 -0.06 1.49 -1.40 0.00 0.00 179.01 178.95 1aj3 h GLU 83 N 0.80 -0.05 -0.46 2.33 4.22 -1.23 0.42 114.58 120.61 1aj3 h GLU 83 Ca 0.27 0.00 0.03 0.00 0.08 0.00 0.00 59.36 59.74 1aj3 h GLU 83 Cb 0.03 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.26 1aj3 h GLU 83 CO -0.11 -0.04 0.25 0.82 -2.18 0.00 0.00 179.01 177.76 1aj3 h ILE 84 N -0.06 1.01 -0.29 2.32 2.04 -0.80 -1.29 117.51 120.43 1aj3 h ILE 84 Ca 0.06 -0.17 0.06 0.00 1.00 0.00 0.00 64.86 65.81 1aj3 h ILE 84 Cb 0.15 0.46 -0.06 0.00 -0.74 0.00 0.00 36.82 36.63 1aj3 h ILE 84 CO -0.14 0.09 -0.09 1.56 0.00 0.00 0.00 178.15 179.57 1aj3 h GLN 85 N 0.51 -0.02 -0.72 2.37 1.08 -0.35 0.97 115.11 118.94 1aj3 h GLN 85 Ca 0.19 0.00 0.01 0.00 -1.45 0.00 0.00 58.65 57.40 1aj3 h GLN 85 Cb 0.06 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 27.46 1aj3 h GLN 85 CO -0.11 -0.01 0.48 -0.56 -0.95 0.00 0.00 178.83 177.67 1aj3 h GLN 86 N -0.02 0.94 0.01 1.46 -0.00 -0.49 -1.06 115.11 115.94 1aj3 h GLN 86 Ca 0.14 -0.06 0.00 0.00 -0.00 0.00 0.00 58.65 58.74 1aj3 h GLN 86 Cb 0.24 -0.21 -0.00 0.00 -0.00 0.00 0.00 27.48 27.50 1aj3 h GLN 86 CO -0.31 0.62 -0.01 -0.09 -0.00 0.00 0.00 178.83 179.04 1aj3 h ARG 87 N 0.97 -0.03 -0.96 0.06 9.65 -0.37 -2.52 114.38 121.18 1aj3 h ARG 87 Ca 0.27 0.00 0.04 0.00 -1.10 0.00 0.00 59.98 59.19 1aj3 h ARG 87 Cb -0.10 0.01 -0.06 0.00 -1.39 0.00 0.00 29.97 28.43 1aj3 h ARG 87 CO -0.06 -0.02 0.62 1.25 2.80 0.00 0.00 179.97 184.56 1aj3 h LEU 88 N -0.03 1.03 -1.97 3.80 6.46 -0.53 -1.21 115.31 122.86 1aj3 h LEU 88 Ca 0.00 -0.00 0.04 0.00 -0.12 0.00 0.00 57.88 57.80 1aj3 h LEU 88 Cb 0.03 -0.23 -0.01 0.00 -0.73 0.00 0.00 40.66 39.73 1aj3 h LEU 88 CO -0.01 0.69 0.13 0.00 -0.62 0.00 0.00 178.44 178.63 1aj3 h ALA 89 N 1.40 2.12 -0.22 1.25 0.00 -0.79 -2.02 119.26 120.99 1aj3 h ALA 89 Ca 0.39 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.25 1aj3 h ALA 89 Cb 0.04 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1aj3 h ALA 89 CO -0.14 -0.16 -0.02 0.37 0.00 0.00 0.00 179.25 179.30 1aj3 h GLN 90 N 0.04 0.40 -0.39 0.00 5.75 -0.82 -2.05 115.11 118.05 1aj3 h GLN 90 Ca 0.08 -0.14 0.07 0.00 -0.15 0.00 0.00 58.65 58.51 1aj3 h GLN 90 Cb 0.28 -0.03 -0.06 0.00 1.07 0.00 0.00 27.48 28.74 1aj3 h GLN 90 CO -0.01 0.62 0.01 0.35 -2.65 0.00 0.00 178.83 177.15 1aj3 h PHE 91 N 0.15 -0.01 -0.19 3.99 3.57 -1.29 -0.41 116.94 122.75 1aj3 h PHE 91 Ca 0.06 0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.62 1aj3 h PHE 91 Cb 0.45 0.06 -0.03 0.00 2.79 0.00 0.00 35.95 39.22 1aj3 h PHE 91 CO 0.04 -0.07 -0.03 0.28 -2.23 0.00 0.00 178.31 176.30 1aj3 h VAL 92 N 0.11 0.83 -0.30 1.41 2.07 -1.43 -0.35 116.25 118.60 1aj3 h VAL 92 Ca 0.19 -0.01 0.07 0.00 0.82 0.00 0.00 66.70 67.77 1aj3 h VAL 92 Cb 0.27 0.81 -0.08 0.00 -1.52 0.00 0.00 31.29 30.77 1aj3 h VAL 92 CO -0.32 0.00 -0.25 -0.78 0.02 0.00 0.00 177.57 176.25 1aj3 h ASP 93 N 0.02 -0.81 0.14 0.57 3.58 -0.56 0.52 116.42 119.89 1aj3 h ASP 93 Ca 0.09 0.15 0.02 0.00 0.42 0.00 0.00 57.03 57.71 1aj3 h ASP 93 Cb 0.13 0.39 -0.04 0.00 1.72 0.00 0.00 39.33 41.53 1aj3 h ASP 93 CO -0.18 -0.28 -0.38 0.45 -2.88 0.00 0.00 179.24 175.97 1aj3 h HIS 94 N -0.23 -1.07 -0.76 0.28 3.86 -0.61 -1.32 115.15 115.31 1aj3 h HIS 94 Ca 0.15 0.02 0.14 0.00 -1.16 0.00 0.00 60.37 59.53 1aj3 h HIS 94 Cb 0.47 0.45 -0.09 0.00 1.06 0.00 0.00 27.41 29.30 1aj3 h HIS 94 CO -0.43 -0.49 0.32 2.35 0.86 0.00 0.00 177.93 180.55 1aj3 h TRP 95 N -0.63 0.55 -0.41 2.45 7.01 -0.33 -0.90 115.95 123.69 1aj3 h TRP 95 Ca 0.02 0.04 0.08 0.00 2.11 0.00 0.00 58.89 61.14 1aj3 h TRP 95 Cb 0.65 -0.13 -0.07 0.00 -2.10 0.00 0.00 29.16 27.51 1aj3 h TRP 95 CO -0.33 0.09 -0.07 -0.22 -2.79 0.00 0.00 178.44 175.12 1aj3 h LYS 96 N 0.48 0.03 -0.15 2.65 3.64 0.10 -0.21 116.57 123.11 1aj3 h LYS 96 Ca 0.42 -0.00 0.05 0.00 -1.27 0.00 0.00 60.65 59.84 1aj3 h LYS 96 Cb 0.61 -0.01 -0.06 0.00 -0.41 0.00 0.00 32.23 32.37 1aj3 h LYS 96 CO -0.39 0.02 -0.23 1.49 -2.27 0.00 0.00 179.45 178.07 1aj3 h GLU 97 N 0.03 -0.27 -0.56 1.90 4.57 -0.12 0.85 114.58 120.98 1aj3 h GLU 97 Ca 0.20 0.02 0.08 0.00 -1.18 0.00 0.00 59.36 58.48 1aj3 h GLU 97 Cb 0.30 0.06 -0.07 0.00 -0.16 0.00 0.00 28.75 28.88 1aj3 h GLU 97 CO -0.40 -0.18 0.19 -0.07 -1.18 0.00 0.00 179.01 177.37 1aj3 h LEU 98 N -0.28 0.17 -0.23 1.64 3.38 -1.02 -0.95 115.31 118.02 1aj3 h LEU 98 Ca 0.11 0.07 0.04 0.00 0.09 0.00 0.00 57.88 58.19 1aj3 h LEU 98 Cb 0.44 0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.22 1aj3 h LEU 98 CO -0.31 0.12 0.01 0.50 0.09 0.00 0.00 178.44 178.84 1aj3 h LYS 99 N 0.36 0.08 -0.27 1.13 1.63 -0.18 -0.85 116.57 118.47 1aj3 h LYS 99 Ca 0.28 -0.00 0.06 0.00 -0.85 0.00 0.00 60.65 60.14 1aj3 h LYS 99 Cb 0.33 -0.02 -0.08 0.00 -0.60 0.00 0.00 32.23 31.87 1aj3 h LYS 99 CO -0.29 0.05 -0.31 1.96 -3.45 0.00 0.00 179.45 177.41 1aj3 h GLN 100 N 0.08 -0.30 -0.22 1.90 4.20 0.26 0.05 115.11 121.07 1aj3 h GLN 100 Ca 0.11 0.02 0.06 0.00 0.06 0.00 0.00 58.65 58.90 1aj3 h GLN 100 Cb 0.13 0.07 -0.07 0.00 0.30 0.00 0.00 27.48 27.92 1aj3 h GLN 100 CO -0.18 -0.20 -0.23 1.25 -0.67 0.00 0.00 178.83 178.80 1aj3 h LEU 101 N -0.31 -0.73 -0.69 1.46 5.85 -0.72 -1.35 115.31 118.81 1aj3 h LEU 101 Ca 0.14 0.13 0.15 0.00 0.84 0.00 0.00 57.88 59.14 1aj3 h LEU 101 Cb 0.53 0.35 -0.10 0.00 0.37 0.00 0.00 40.66 41.80 1aj3 h LEU 101 CO -0.45 -0.27 0.14 0.00 -0.34 0.00 0.00 178.44 177.53 1aj3 h ALA 102 N 0.80 0.85 -0.24 1.25 0.00 -0.09 -0.56 119.26 121.27 1aj3 h ALA 102 Ca 0.13 0.16 0.06 0.00 0.00 0.00 0.00 54.91 55.26 1aj3 h ALA 102 Cb 0.44 0.23 -0.06 0.00 0.00 0.00 0.00 17.79 18.41 1aj3 h ALA 102 CO -0.37 -0.34 -0.12 0.00 0.00 0.00 0.00 179.25 178.42 1aj3 h ALA 103 N 1.58 0.08 -0.89 0.00 0.00 0.09 -1.01 119.26 119.11 1aj3 h ALA 103 Ca 0.38 0.09 0.04 0.00 0.00 0.00 0.00 54.91 55.42 1aj3 h ALA 103 Cb 0.63 0.29 -0.05 0.00 0.00 0.00 0.00 17.79 18.66 1aj3 h ALA 103 CO -0.49 -0.53 0.57 0.00 0.00 0.00 0.00 179.25 178.80 1aj3 h ALA 104 N 1.10 1.18 -0.68 0.00 0.00 -0.69 -1.89 119.26 118.27 1aj3 h ALA 104 Ca 0.13 -0.04 0.08 0.00 0.00 0.00 0.00 54.91 55.08 1aj3 h ALA 104 Cb 0.29 -0.31 -0.06 0.00 0.00 0.00 0.00 17.79 17.71 1aj3 h ALA 104 CO -0.30 0.42 0.36 -0.09 0.00 0.00 0.00 179.25 179.63 1aj3 h ARG 105 N 1.11 0.61 -0.11 0.00 2.43 -0.03 -2.56 114.38 115.83 1aj3 h ARG 105 Ca 0.36 -0.04 0.05 0.00 -0.81 0.00 0.00 59.98 59.53 1aj3 h ARG 105 Cb 0.01 -0.14 -0.06 0.00 -0.42 0.00 0.00 29.97 29.37 1aj3 h ARG 105 CO -0.12 0.40 -0.28 0.78 -1.51 0.00 0.00 179.97 179.24 1aj3 h GLY 106 N 0.63 -0.36 0.94 2.80 0.00 -0.38 -3.51 103.07 103.18 1aj3 h GLY 106 Ca 0.32 0.35 0.00 0.00 0.00 0.00 0.00 47.33 48.00 1aj3 h GLY 106 CO -0.23 -0.21 0.00 -1.06 0.00 0.00 0.00 176.54 175.04