#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 0.93 -0.35 1.57 4.15 -2.05 -2.34 115.11 117.01 1aj3 h GLN 11 Ca 0.00 -0.06 0.08 0.00 0.77 0.00 0.00 58.65 59.44 1aj3 h GLN 11 Cb 0.00 -0.21 -0.08 0.00 0.21 0.00 0.00 27.48 27.40 1aj3 h GLN 11 CO 0.00 0.61 -0.29 0.35 -1.93 0.00 0.00 178.83 177.58 1aj3 h PHE 12 N 0.96 -0.77 -0.68 3.99 3.57 -2.04 0.26 116.94 122.23 1aj3 h PHE 12 Ca 0.26 0.05 0.12 0.00 3.53 0.00 0.00 57.97 61.93 1aj3 h PHE 12 Cb -0.10 0.39 -0.08 0.00 2.79 0.00 0.00 35.95 38.95 1aj3 h PHE 12 CO -0.02 -0.35 0.26 0.74 -2.23 0.00 0.00 178.31 176.70 1aj3 h PHE 13 N -0.24 0.44 0.04 0.41 0.04 -1.89 0.17 116.94 115.91 1aj3 h PHE 13 Ca 0.17 0.03 0.02 0.00 2.80 0.00 0.00 57.97 60.99 1aj3 h PHE 13 Cb 0.51 -0.09 -0.04 0.00 2.20 0.00 0.00 35.95 38.53 1aj3 h PHE 13 CO -0.48 0.08 -0.22 0.00 -0.60 0.00 0.00 178.31 177.09 1aj3 h ARG 14 N 0.42 -0.35 -0.46 1.51 -0.00 -0.23 0.32 114.38 115.58 1aj3 h ARG 14 Ca 0.36 0.02 0.09 0.00 -0.50 0.00 0.00 59.98 59.95 1aj3 h ARG 14 Cb 0.50 0.08 -0.07 0.00 0.00 0.00 0.00 29.97 30.47 1aj3 h ARG 14 CO -0.36 -0.23 0.03 -0.44 0.00 0.00 0.00 179.97 178.96 1aj3 h ASP 15 N -0.37 -0.14 -0.05 7.04 5.19 0.77 0.96 116.42 129.82 1aj3 h ASP 15 Ca 0.05 0.10 0.04 0.00 -0.62 0.00 0.00 57.03 56.60 1aj3 h ASP 15 Cb 0.43 0.17 -0.06 0.00 0.18 0.00 0.00 39.33 40.05 1aj3 h ASP 15 CO -0.17 -0.04 -0.39 0.24 -3.12 0.00 0.00 179.24 175.76 1aj3 h MET 16 N 0.14 -0.49 -0.52 3.56 2.86 0.08 0.09 114.93 120.64 1aj3 h MET 16 Ca 0.23 0.03 0.08 0.00 -2.06 0.00 0.00 59.70 57.99 1aj3 h MET 16 Cb 0.33 0.11 -0.07 0.00 0.06 0.00 0.00 31.60 32.04 1aj3 h MET 16 CO -0.36 -0.33 0.14 -0.44 1.06 0.00 0.00 176.91 176.98 1aj3 h ASP 17 N -0.51 0.08 -0.56 1.22 3.32 -0.18 0.23 116.42 120.01 1aj3 h ASP 17 Ca 0.06 0.08 0.11 0.00 0.02 0.00 0.00 57.03 57.31 1aj3 h ASP 17 Cb 0.62 0.10 -0.09 0.00 0.22 0.00 0.00 39.33 40.17 1aj3 h ASP 17 CO -0.34 0.07 0.02 -2.24 -1.72 0.00 0.00 179.24 175.04 1aj3 h ASP 18 N 0.29 -0.20 0.78 6.45 3.04 0.16 0.33 116.42 127.28 1aj3 h ASP 18 Ca 0.26 0.13 -0.04 0.00 -3.24 0.00 0.00 57.03 54.14 1aj3 h ASP 18 Cb 0.33 0.22 0.01 0.00 -1.04 0.00 0.00 39.33 38.85 1aj3 h ASP 18 CO -0.31 -0.07 -0.37 -0.08 -2.04 0.00 0.00 179.24 176.36 1aj3 h GLU 19 N 0.14 -1.01 -1.12 4.15 4.57 0.46 -2.04 114.58 119.73 1aj3 h GLU 19 Ca 0.29 0.07 0.39 0.00 -1.18 0.00 0.00 59.36 58.93 1aj3 h GLU 19 Cb 0.45 0.23 -0.15 0.00 -0.16 0.00 0.00 28.75 29.12 1aj3 h GLU 19 CO -0.46 -0.66 0.67 0.93 -1.18 0.00 0.00 179.01 178.31 1aj3 h GLU 20 N -1.09 0.14 -0.45 1.92 4.39 0.34 1.16 114.58 120.99 1aj3 h GLU 20 Ca -0.11 -0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.57 1aj3 h GLU 20 Cb 0.81 -0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 29.41 1aj3 h GLU 20 CO 0.18 0.09 0.24 1.03 -1.16 0.00 0.00 179.01 179.39 1aj3 h SER 21 N 0.14 0.57 -0.76 1.42 0.87 0.32 -2.59 113.55 113.53 1aj3 h SER 21 Ca 0.80 -0.10 0.17 0.00 -1.23 0.00 0.00 61.79 61.42 1aj3 h SER 21 Cb 2.17 -0.15 -0.11 0.00 -0.44 0.00 0.00 62.40 63.87 1aj3 h SER 21 CO -0.57 0.51 0.20 -0.25 -0.53 0.00 0.00 176.83 176.19 1aj3 h TRP 22 N 0.59 0.32 -0.33 2.24 7.01 0.19 -0.85 115.95 125.11 1aj3 h TRP 22 Ca 0.16 0.04 0.04 0.00 2.11 0.00 0.00 58.89 61.24 1aj3 h TRP 22 Cb 0.07 -0.02 -0.08 0.00 -2.10 0.00 0.00 29.16 27.03 1aj3 h TRP 22 CO -0.02 -0.08 -0.56 0.82 -2.79 0.00 0.00 178.44 175.81 1aj3 h ILE 23 N 0.28 0.00 -0.87 2.65 2.04 -1.22 0.12 117.51 120.51 1aj3 h ILE 23 Ca 0.44 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.44 1aj3 h ILE 23 Cb 0.76 0.00 -0.09 0.00 -0.74 0.00 0.00 36.82 36.74 1aj3 h ILE 23 CO -0.52 0.00 0.47 0.50 0.00 0.00 0.00 178.15 178.60 1aj3 h LYS 24 N -0.45 0.65 -0.11 2.37 3.64 -1.20 0.12 116.57 121.59 1aj3 h LYS 24 Ca 0.06 -0.04 0.01 0.00 -1.27 0.00 0.00 60.65 59.42 1aj3 h LYS 24 Cb 0.62 -0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 32.28 1aj3 h LYS 24 CO -0.55 0.43 0.01 1.49 -2.27 0.00 0.00 179.45 178.56 1aj3 h GLU 25 N 0.67 0.06 -0.28 1.90 4.57 -0.04 0.38 114.58 121.84 1aj3 h GLU 25 Ca 0.47 -0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.62 1aj3 h GLU 25 Cb 0.65 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 29.22 1aj3 h GLU 25 CO -0.35 0.04 0.06 -0.22 -1.18 0.00 0.00 179.01 177.35 1aj3 h LYS 26 N 0.06 0.46 -0.89 1.92 3.11 0.11 -0.57 116.57 120.76 1aj3 h LYS 26 Ca 0.05 -0.12 0.13 0.00 -2.81 0.00 0.00 60.65 57.90 1aj3 h LYS 26 Cb 0.05 -0.06 -0.09 0.00 -1.00 0.00 0.00 32.23 31.14 1aj3 h LYS 26 CO -0.07 0.56 0.51 -0.22 -2.81 0.00 0.00 179.45 177.42 1aj3 h LYS 27 N 0.29 0.76 -0.46 1.90 1.63 -0.56 0.93 116.57 121.07 1aj3 h LYS 27 Ca 0.09 -0.05 -0.11 0.00 -0.85 0.00 0.00 60.65 59.73 1aj3 h LYS 27 Cb 0.32 -0.17 -0.02 0.00 -0.60 0.00 0.00 32.23 31.76 1aj3 h LYS 27 CO 0.00 0.51 -0.14 1.25 -3.45 0.00 0.00 179.45 177.62 1aj3 h LEU 28 N 0.79 0.87 -0.49 5.20 7.12 -0.57 -2.93 115.31 125.29 1aj3 h LEU 28 Ca 0.46 -0.29 0.03 0.00 0.13 0.00 0.00 57.88 58.22 1aj3 h LEU 28 Cb 0.53 -0.24 -0.04 0.00 -0.53 0.00 0.00 40.66 40.39 1aj3 h LEU 28 CO -0.30 1.01 0.27 0.25 -0.13 0.00 0.00 178.44 179.54 1aj3 h LEU 29 N 0.77 0.42 -0.38 2.25 7.12 0.75 -1.29 115.31 124.96 1aj3 h LEU 29 Ca 0.12 0.02 0.08 0.00 0.13 0.00 0.00 57.88 58.23 1aj3 h LEU 29 Cb 0.66 -0.07 -0.08 0.00 -0.53 0.00 0.00 40.66 40.65 1aj3 h LEU 29 CO 0.05 0.29 -0.14 0.58 -0.13 0.00 0.00 178.44 179.09 1aj3 h VAL 30 N 0.54 0.53 -0.82 1.05 2.07 -1.00 0.16 116.25 118.78 1aj3 h VAL 30 Ca 0.21 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.78 1aj3 h VAL 30 Cb 0.07 0.53 -0.05 0.00 -1.52 0.00 0.00 31.29 30.32 1aj3 h VAL 30 CO -0.12 0.00 0.53 0.28 0.02 0.00 0.00 177.57 178.29 1aj3 h SER 31 N -0.06 0.81 -0.01 0.57 0.02 -1.33 -1.73 113.55 111.83 1aj3 h SER 31 Ca 0.19 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.14 1aj3 h SER 31 Cb 0.35 -0.17 -0.00 0.00 0.14 0.00 0.00 62.40 62.71 1aj3 h SER 31 CO -0.43 0.53 0.00 0.28 -1.14 0.00 0.00 176.83 176.08 1aj3 h SER 32 N 0.93 0.01 -0.64 3.07 0.02 0.39 -2.16 113.55 115.17 1aj3 h SER 32 Ca 0.34 -0.08 0.06 0.00 -0.84 0.00 0.00 61.79 61.27 1aj3 h SER 32 Cb 0.17 -0.00 -0.05 0.00 0.14 0.00 0.00 62.40 62.66 1aj3 h SER 32 CO -0.12 0.09 0.35 -0.33 -1.14 0.00 0.00 176.83 175.68 1aj3 h GLU 33 N -0.07 0.64 0.32 3.45 4.39 -0.44 0.13 114.58 123.01 1aj3 h GLU 33 Ca 0.00 -0.04 0.00 0.00 0.34 0.00 0.00 59.36 59.67 1aj3 h GLU 33 Cb 0.08 -0.14 -0.03 0.00 -0.10 0.00 0.00 28.75 28.56 1aj3 h GLU 33 CO -0.00 0.42 -0.44 0.38 -1.16 0.00 0.00 179.01 178.21 1aj3 h ASP 34 N 0.65 -1.23 -0.96 1.42 2.03 -1.09 -2.55 116.42 114.70 1aj3 h ASP 34 Ca 0.29 0.11 0.01 0.00 -0.73 0.00 0.00 57.03 56.71 1aj3 h ASP 34 Cb 0.18 0.43 -0.05 0.00 -0.83 0.00 0.00 39.33 39.06 1aj3 h ASP 34 CO -0.18 -0.56 0.63 1.88 -1.03 0.00 0.00 179.24 179.98 1aj3 h TYR 35 N -0.81 1.22 -2.67 4.15 0.05 -1.14 -3.42 116.97 114.35 1aj3 h TYR 35 Ca -0.02 0.02 -0.53 0.00 0.05 0.00 0.00 58.73 58.25 1aj3 h TYR 35 Cb 0.75 -0.41 0.04 0.00 1.01 0.00 0.00 36.73 38.12 1aj3 h TYR 35 CO -0.29 0.77 1.01 0.20 -1.05 0.00 0.00 178.16 178.80 1aj3 s GLY 36 N -3.09 1.45 -0.52 3.88 0.00 0.45 -4.96 107.32 104.52 1aj3 s GLY 36 Ca -0.13 1.36 0.05 0.00 0.00 0.00 0.00 44.72 46.00 1aj3 s GLY 36 CO 0.81 2.90 0.46 -2.13 0.00 0.00 0.00 173.10 175.15 1aj3 n ARG 37 N 5.05 1.02 0.29 2.90 0.00 -1.26 -4.88 116.66 119.78 1aj3 n ARG 37 Ca 0.16 -3.75 0.13 0.00 -0.00 0.00 0.00 57.85 54.39 1aj3 n ARG 37 Cb 0.39 -1.86 0.84 0.00 0.00 0.00 0.00 32.46 31.82 1aj3 n ARG 37 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.63 178.01 1aj3 h ASP 38 N 5.17 0.00 -0.03 6.15 3.04 -1.94 -3.45 116.42 125.35 1aj3 h ASP 38 Ca 0.20 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.99 1aj3 h ASP 38 Cb 0.83 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.12 1aj3 h ASP 38 CO 0.54 0.01 0.00 -0.11 -2.04 0.00 0.00 179.24 177.64 1aj3 n LEU 39 N -4.02 -0.65 -3.40 0.15 -0.00 -1.26 -5.06 117.00 102.76 1aj3 n LEU 39 Ca -0.03 0.00 -0.16 0.00 -0.00 0.00 0.00 56.01 55.82 1aj3 n LEU 39 Cb 0.09 -0.31 -0.10 0.00 -0.00 0.00 0.00 43.42 43.11 1aj3 n LEU 39 CO 0.29 0.00 -0.16 0.28 -0.00 0.00 0.00 177.39 177.80 1aj3 s THR 40 N -2.03 -0.42 0.13 1.96 -1.32 -1.26 -5.04 115.64 107.65 1aj3 s THR 40 Ca 0.00 -0.39 -0.22 0.00 -1.21 0.00 0.00 61.69 59.87 1aj3 s THR 40 Cb 0.00 -0.93 -0.03 0.00 -1.51 0.00 0.00 72.50 70.03 1aj3 s THR 40 CO 0.00 -0.39 1.68 1.23 -2.21 0.00 0.00 174.62 174.92 1aj3 h GLY 41 N 8.26 -0.07 0.48 6.08 0.00 -1.97 0.99 103.07 116.83 1aj3 h GLY 41 Ca -0.14 0.16 0.01 0.00 0.00 0.00 0.00 47.33 47.36 1aj3 h GLY 41 CO 0.32 -0.14 -0.38 -0.39 0.00 0.00 0.00 176.54 175.95 1aj3 h VAL 42 N -0.17 0.22 -0.55 4.60 -1.51 -1.98 0.40 116.25 117.25 1aj3 h VAL 42 Ca 0.08 0.00 -0.01 0.00 -1.23 0.00 0.00 66.70 65.55 1aj3 h VAL 42 Cb 0.29 0.22 -0.03 0.00 -2.13 0.00 0.00 31.29 29.64 1aj3 h VAL 42 CO -0.21 0.00 0.31 -0.61 -1.23 0.00 0.00 177.57 175.83 1aj3 h GLN 43 N -0.71 0.76 -0.92 5.19 5.75 -1.97 -0.47 115.11 122.74 1aj3 h GLN 43 Ca -0.00 -0.08 0.02 0.00 -0.15 0.00 0.00 58.65 58.43 1aj3 h GLN 43 Cb 0.68 -0.15 -0.05 0.00 1.07 0.00 0.00 27.48 29.03 1aj3 h GLN 43 CO -0.14 0.58 0.61 -0.97 -2.65 0.00 0.00 178.83 176.26 1aj3 h ASN 44 N 0.74 1.04 0.47 -0.69 -0.73 -0.53 -0.17 115.58 115.72 1aj3 h ASN 44 Ca 0.20 -0.02 -0.02 0.00 1.87 0.00 0.00 56.30 58.32 1aj3 h ASN 44 Cb 0.03 -0.26 0.00 0.00 0.27 0.00 0.00 38.32 38.37 1aj3 h ASN 44 CO -0.03 0.74 -0.23 0.25 -0.37 0.00 0.00 177.43 177.79 1aj3 h LEU 45 N 1.23 -0.54 -1.82 0.34 5.85 0.39 -2.17 115.31 118.59 1aj3 h LEU 45 Ca 0.35 -0.07 0.21 0.00 0.84 0.00 0.00 57.88 59.21 1aj3 h LEU 45 Cb -0.10 0.14 -0.04 0.00 0.37 0.00 0.00 40.66 41.03 1aj3 h LEU 45 CO -0.08 -0.23 0.56 -0.09 -0.34 0.00 0.00 178.44 178.25 1aj3 h ARG 46 N -0.85 0.15 0.34 1.25 1.12 -0.82 -0.02 114.38 115.55 1aj3 h ARG 46 Ca -0.06 -0.01 -0.02 0.00 -1.11 0.00 0.00 59.98 58.78 1aj3 h ARG 46 Cb 0.57 -0.03 0.00 0.00 -0.01 0.00 0.00 29.97 30.50 1aj3 h ARG 46 CO 0.11 0.10 -0.16 -0.22 -3.11 0.00 0.00 179.97 176.69 1aj3 h LYS 47 N 0.16 -0.43 -0.87 0.20 3.64 -0.66 -0.44 116.57 118.16 1aj3 h LYS 47 Ca 0.39 0.03 0.03 0.00 -1.27 0.00 0.00 60.65 59.83 1aj3 h LYS 47 Cb 1.32 0.10 -0.05 0.00 -0.41 0.00 0.00 32.23 33.19 1aj3 h LYS 47 CO -0.07 -0.18 0.58 0.87 -2.27 0.00 0.00 179.45 178.38 1aj3 h LYS 48 N -0.63 1.09 0.51 1.90 1.57 -0.49 -1.26 116.57 119.26 1aj3 h LYS 48 Ca -0.05 -0.07 -0.02 0.00 -1.87 0.00 0.00 60.65 58.65 1aj3 h LYS 48 Cb 0.45 -0.25 0.00 0.00 0.08 0.00 0.00 32.23 32.52 1aj3 h LYS 48 CO 0.08 0.72 -0.28 0.45 -0.57 0.00 0.00 179.45 179.85 1aj3 h HIS 49 N 1.12 -0.72 -0.95 -1.35 3.86 -0.86 -0.67 115.15 115.59 1aj3 h HIS 49 Ca 0.34 -0.01 0.10 0.00 -1.16 0.00 0.00 60.37 59.64 1aj3 h HIS 49 Cb -0.03 0.25 -0.07 0.00 1.06 0.00 0.00 27.41 28.62 1aj3 h HIS 49 CO -0.00 -0.43 0.61 0.87 0.86 0.00 0.00 177.93 179.83 1aj3 h LYS 50 N -0.73 0.92 0.05 2.45 1.79 -0.71 0.16 116.57 120.50 1aj3 h LYS 50 Ca -0.07 -0.06 -0.00 0.00 -2.18 0.00 0.00 60.65 58.35 1aj3 h LYS 50 Cb 0.58 -0.21 0.00 0.00 -1.58 0.00 0.00 32.23 31.02 1aj3 h LYS 50 CO 0.09 0.61 -0.02 0.00 -1.08 0.00 0.00 179.45 179.05 1aj3 h ARG 51 N 0.95 -0.06 -0.60 3.15 2.47 -0.86 -0.13 114.38 119.30 1aj3 h ARG 51 Ca 0.45 0.00 -0.01 0.00 -1.26 0.00 0.00 59.98 59.17 1aj3 h ARG 51 Cb 0.42 0.01 -0.03 0.00 -1.65 0.00 0.00 29.97 28.73 1aj3 h ARG 51 CO -0.21 -0.03 0.35 -0.07 0.56 0.00 0.00 179.97 180.58 1aj3 h LEU 52 N -0.08 0.72 -0.48 3.04 3.38 -0.16 -0.41 115.31 121.32 1aj3 h LEU 52 Ca -0.01 -0.07 0.05 0.00 0.09 0.00 0.00 57.88 57.95 1aj3 h LEU 52 Cb 0.07 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 40.58 1aj3 h LEU 52 CO 0.01 0.58 0.20 -0.33 0.09 0.00 0.00 178.44 178.99 1aj3 h GLU 53 N 0.81 0.38 -0.45 1.13 3.07 -0.40 0.15 114.58 119.26 1aj3 h GLU 53 Ca 0.21 -0.02 -0.02 0.00 -0.50 0.00 0.00 59.36 59.03 1aj3 h GLU 53 Cb -0.01 -0.09 -0.02 0.00 -0.84 0.00 0.00 28.75 27.80 1aj3 h GLU 53 CO -0.04 0.25 0.19 0.00 -1.40 0.00 0.00 179.01 178.02 1aj3 h ALA 54 N 1.29 0.59 0.14 3.43 0.00 -0.62 -0.30 119.26 123.79 1aj3 h ALA 54 Ca 0.22 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 55.01 1aj3 h ALA 54 Cb 0.19 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 1aj3 h ALA 54 CO -0.20 0.18 -0.29 0.93 0.00 0.00 0.00 179.25 179.88 1aj3 h GLU 55 N 0.59 -0.50 -0.80 0.00 4.39 -0.22 -2.72 114.58 115.32 1aj3 h GLU 55 Ca 0.15 0.03 -0.01 0.00 0.34 0.00 0.00 59.36 59.88 1aj3 h GLU 55 Cb 0.17 0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 28.90 1aj3 h GLU 55 CO -0.01 -0.33 0.46 1.25 -1.16 0.00 0.00 179.01 179.22 1aj3 h LEU 56 N -0.52 0.99 -0.37 1.33 5.85 -0.62 0.48 115.31 122.45 1aj3 h LEU 56 Ca 0.03 -0.08 0.08 0.00 0.84 0.00 0.00 57.88 58.74 1aj3 h LEU 56 Cb 0.53 -0.25 -0.08 0.00 0.37 0.00 0.00 40.66 41.23 1aj3 h LEU 56 CO -0.15 0.78 -0.22 0.00 -0.34 0.00 0.00 178.44 178.51 1aj3 h ALA 57 N 1.24 0.02 0.02 1.25 0.00 -0.75 -0.46 119.26 120.59 1aj3 h ALA 57 Ca 0.29 0.12 -0.22 0.00 0.00 0.00 0.00 54.91 55.10 1aj3 h ALA 57 Cb -0.00 0.51 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1aj3 h ALA 57 CO -0.05 -0.60 -1.07 0.00 0.00 0.00 0.00 179.25 177.53 1aj3 h ALA 58 N 1.03 0.32 0.00 0.00 0.00 -1.39 -3.31 119.26 115.92 1aj3 h ALA 58 Ca 0.18 -0.93 -0.05 0.00 0.00 0.00 0.00 54.91 54.12 1aj3 h ALA 58 Cb 0.45 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1aj3 h ALA 58 CO -0.47 1.22 -0.24 0.45 0.00 0.00 0.00 179.25 180.21 1aj3 h HIS 59 N 0.01 0.00 0.61 0.00 -0.00 -0.34 -0.43 115.15 115.00 1aj3 h HIS 59 Ca -0.04 0.00 -0.03 0.00 -0.00 0.00 0.00 60.37 60.30 1aj3 h HIS 59 Cb 1.81 0.00 0.01 0.00 -0.00 0.00 0.00 27.41 29.23 1aj3 h HIS 59 CO 0.01 0.24 -0.29 0.93 -0.00 0.00 0.00 177.93 178.82 1aj3 h GLU 60 N 0.00 -0.79 -0.53 2.45 3.07 -1.19 0.78 114.58 118.38 1aj3 h GLU 60 Ca -0.00 0.05 -0.04 0.00 -0.50 0.00 0.00 59.36 58.87 1aj3 h GLU 60 Cb 0.59 0.18 -0.03 0.00 -0.84 0.00 0.00 28.75 28.65 1aj3 h GLU 60 CO 0.03 -0.52 0.17 -1.35 -1.40 0.00 0.00 179.01 175.93 1aj3 h PRO 61 N -0.92 0.79 0.13 2.33 0.11 -1.74 -0.96 132.00 131.74 1aj3 h PRO 61 Ca -0.08 -0.14 -0.01 0.00 0.11 0.00 0.00 66.00 65.88 1aj3 h PRO 61 Cb 0.63 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 31.61 1aj3 h PRO 61 CO 0.14 0.69 -0.06 0.00 -0.21 0.00 0.00 178.00 178.55 1aj3 h ALA 62 N 1.41 -0.18 -0.24 -0.75 0.00 -1.06 -2.22 119.26 116.23 1aj3 h ALA 62 Ca 0.18 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 1aj3 h ALA 62 Cb 0.23 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1aj3 h ALA 62 CO -0.01 -0.25 0.08 0.82 0.00 0.00 0.00 179.25 179.89 1aj3 h ILE 63 N -0.87 1.18 -0.13 0.00 1.08 0.56 -2.52 117.51 116.80 1aj3 h ILE 63 Ca -0.02 -0.57 0.01 0.00 -0.39 0.00 0.00 64.86 63.89 1aj3 h ILE 63 Cb 0.54 1.12 -0.01 0.00 -3.07 0.00 0.00 36.82 35.39 1aj3 h ILE 63 CO 0.03 0.19 0.04 -0.61 -0.69 0.00 0.00 178.15 177.11 1aj3 h GLN 64 N 0.22 0.10 -0.51 2.37 -0.00 -1.23 -1.76 115.11 114.31 1aj3 h GLN 64 Ca 0.08 -0.01 0.10 0.00 -0.00 0.00 0.00 58.65 58.82 1aj3 h GLN 64 Cb 0.21 -0.02 -0.10 0.00 0.00 0.00 0.00 27.48 27.56 1aj3 h GLN 64 CO -0.00 0.07 -0.27 0.78 0.00 0.00 0.00 178.83 179.41 1aj3 h GLY 65 N 0.11 0.01 1.00 2.39 0.00 -1.27 0.32 103.07 105.63 1aj3 h GLY 65 Ca 0.06 0.34 0.00 0.00 0.00 0.00 0.00 47.33 47.73 1aj3 h GLY 65 CO -0.06 -0.22 0.14 -0.24 0.00 0.00 0.00 176.54 176.16 1aj3 h VAL 66 N -0.15 1.05 -0.25 4.60 3.04 -1.20 -1.42 116.25 121.92 1aj3 h VAL 66 Ca 0.23 -0.10 0.06 0.00 -1.01 0.00 0.00 66.70 65.87 1aj3 h VAL 66 Cb 0.51 0.75 -0.06 0.00 -2.01 0.00 0.00 31.29 30.48 1aj3 h VAL 66 CO -0.60 0.05 -0.11 -0.07 -1.01 0.00 0.00 177.57 175.84 1aj3 h LEU 67 N 0.28 -0.37 -0.36 3.16 3.38 -0.33 0.11 115.31 121.17 1aj3 h LEU 67 Ca 0.08 0.10 0.04 0.00 0.09 0.00 0.00 57.88 58.18 1aj3 h LEU 67 Cb -0.03 0.21 -0.04 0.00 0.09 0.00 0.00 40.66 40.89 1aj3 h LEU 67 CO -0.02 -0.14 0.13 -0.78 0.09 0.00 0.00 178.44 177.72 1aj3 h ASP 68 N -0.07 0.15 0.12 -0.43 1.82 -0.16 0.42 116.42 118.27 1aj3 h ASP 68 Ca 0.13 0.04 -0.00 0.00 -0.39 0.00 0.00 57.03 56.81 1aj3 h ASP 68 Cb 0.27 0.02 -0.01 0.00 0.68 0.00 0.00 39.33 40.30 1aj3 h ASP 68 CO -0.30 0.12 -0.09 0.74 -1.61 0.00 0.00 179.24 178.10 1aj3 h THR 69 N 0.29 0.80 -0.72 2.25 2.02 -0.64 -2.31 112.91 114.59 1aj3 h THR 69 Ca 0.16 0.00 0.09 0.00 0.77 0.00 0.00 66.41 67.43 1aj3 h THR 69 Cb 0.14 0.80 -0.07 0.00 -1.74 0.00 0.00 68.15 67.28 1aj3 h THR 69 CO -0.16 0.00 0.37 1.23 0.37 0.00 0.00 175.52 177.33 1aj3 h GLY 70 N -0.22 1.08 0.21 2.16 0.00 -0.45 -1.26 103.07 104.59 1aj3 h GLY 70 Ca -0.00 -0.24 0.11 0.00 0.00 0.00 0.00 47.33 47.20 1aj3 h GLY 70 CO -0.01 0.08 0.14 1.70 0.00 0.00 0.00 176.54 178.46 1aj3 h LYS 71 N 0.63 0.27 0.44 4.80 3.64 -0.53 -1.56 116.57 124.26 1aj3 h LYS 71 Ca 0.35 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.70 1aj3 h LYS 71 Cb 0.34 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.08 1aj3 h LYS 71 CO -0.25 0.18 -0.43 0.87 -2.27 0.00 0.00 179.45 177.54 1aj3 h LYS 72 N 0.28 -0.85 -1.08 1.90 1.57 -0.71 -1.62 116.57 116.07 1aj3 h LYS 72 Ca 0.31 0.06 0.33 0.00 -1.87 0.00 0.00 60.65 59.49 1aj3 h LYS 72 Cb 0.46 0.19 -0.13 0.00 0.08 0.00 0.00 32.23 32.83 1aj3 h LYS 72 CO -0.39 -0.56 0.65 -0.07 -0.57 0.00 0.00 179.45 178.51 1aj3 h LEU 73 N -0.88 0.45 -1.57 2.94 4.07 -0.91 0.28 115.31 119.69 1aj3 h LEU 73 Ca -0.04 0.16 -0.02 0.00 0.08 0.00 0.00 57.88 58.06 1aj3 h LEU 73 Cb 0.78 0.11 -0.01 0.00 1.08 0.00 0.00 40.66 42.61 1aj3 h LEU 73 CO -0.06 -0.10 0.04 -1.28 -1.08 0.00 0.00 178.44 175.96 1aj3 h SER 74 N 0.29 0.29 -0.35 -0.43 0.87 -0.34 -2.87 113.55 111.02 1aj3 h SER 74 Ca 0.73 -0.03 0.10 0.00 -1.23 0.00 0.00 61.79 61.36 1aj3 h SER 74 Cb 1.83 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 63.70 1aj3 h SER 74 CO -0.51 0.31 0.51 -2.24 -0.53 0.00 0.00 176.83 174.36 1aj3 h ASP 75 N 0.32 0.00 0.00 6.23 3.04 -0.27 -3.44 116.42 122.29 1aj3 h ASP 75 Ca 0.08 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.87 1aj3 h ASP 75 Cb 0.15 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 38.44 1aj3 h ASP 75 CO -0.00 0.00 0.00 0.47 -2.04 0.00 0.00 179.24 177.67 1aj3 n ASP 76 N -3.41 0.00 -4.63 4.15 9.92 -1.08 -5.14 116.55 116.35 1aj3 n ASP 76 Ca 0.06 0.00 -0.36 0.00 -0.53 0.00 0.00 54.79 53.96 1aj3 n ASP 76 Cb 0.65 0.00 0.08 0.00 -0.64 0.00 0.00 41.12 41.21 1aj3 n ASP 76 CO 0.00 0.00 0.00 -0.46 0.13 0.00 0.00 177.20 176.87 1aj3 n ASN 77 N 0.00 0.79 -2.11 -2.24 0.23 -1.22 -4.59 115.26 106.12 1aj3 n ASN 77 Ca 0.00 0.72 -0.01 0.00 -0.53 0.00 0.00 54.58 54.76 1aj3 n ASN 77 Cb 0.00 -1.43 -0.00 0.00 -2.08 0.00 0.00 39.78 36.27 1aj3 n ASN 77 CO 0.00 0.00 0.00 0.41 -0.93 0.00 0.00 177.26 176.74 1aj3 n THR 78 N -2.28-11.16 -1.88 5.53 -1.04 -1.26 -4.58 114.28 97.62 1aj3 n THR 78 Ca 0.14 2.51 -0.38 0.00 -2.04 0.00 0.00 64.05 64.27 1aj3 n THR 78 Cb 0.49 -5.55 0.03 0.00 -1.82 0.00 0.00 70.33 63.48 1aj3 n THR 78 CO 0.00 0.00 0.00 -0.63 -0.64 0.00 0.00 175.07 173.80 1aj3 s ILE 79 N -0.49 2.27 0.00 12.58 -1.09 -1.26 -2.70 121.20 130.52 1aj3 s ILE 79 Ca -0.03 0.21 0.00 0.00 -2.23 0.00 0.00 60.65 58.60 1aj3 s ILE 79 Cb 0.00 -3.11 0.00 0.00 -1.58 0.00 0.00 42.46 37.77 1aj3 s ILE 79 CO 0.07 0.00 0.00 0.61 -1.23 0.00 0.00 174.94 174.40 1aj3 n GLY 80 N 0.66 0.82 0.33 6.18 0.00 -1.26 -4.94 105.19 106.97 1aj3 n GLY 80 Ca 0.09 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.27 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 3.96 0.07 0.10 1.61 2.10 -1.80 0.34 116.57 122.96 1aj3 h LYS 81 Ca 0.00 -0.00 0.02 0.00 -2.00 0.00 0.00 60.65 58.67 1aj3 h LYS 81 Cb 0.00 -0.02 -0.05 0.00 -0.90 0.00 0.00 32.23 31.27 1aj3 h LYS 81 CO 0.00 0.05 -0.42 0.93 -2.00 0.00 0.00 179.45 178.00 1aj3 h GLU 82 N 0.07 -0.62 -0.53 0.07 4.39 -1.92 0.46 114.58 116.50 1aj3 h GLU 82 Ca 0.60 0.04 0.09 0.00 0.34 0.00 0.00 59.36 60.44 1aj3 h GLU 82 Cb 1.28 0.14 -0.07 0.00 -0.10 0.00 0.00 28.75 30.00 1aj3 h GLU 82 CO -0.81 -0.41 0.13 1.49 -1.16 0.00 0.00 179.01 178.25 1aj3 h GLU 83 N -0.64 0.27 -0.47 2.33 4.22 -1.39 -0.71 114.58 118.20 1aj3 h GLU 83 Ca 0.02 -0.02 0.04 0.00 0.08 0.00 0.00 59.36 59.49 1aj3 h GLU 83 Cb 0.68 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.83 1aj3 h GLU 83 CO -0.26 0.18 0.22 0.82 -2.18 0.00 0.00 179.01 177.79 1aj3 h ILE 84 N 0.28 0.94 -0.72 2.32 1.08 -0.56 -1.65 117.51 119.19 1aj3 h ILE 84 Ca 0.27 -0.15 0.12 0.00 -0.39 0.00 0.00 64.86 64.71 1aj3 h ILE 84 Cb 0.36 0.46 -0.08 0.00 -3.07 0.00 0.00 36.82 34.49 1aj3 h ILE 84 CO -0.33 0.08 0.31 1.56 -0.69 0.00 0.00 178.15 179.07 1aj3 h GLN 85 N 0.43 0.47 0.30 2.37 7.50 0.13 0.31 115.11 126.62 1aj3 h GLN 85 Ca 0.21 -0.03 -0.01 0.00 0.50 0.00 0.00 58.65 59.32 1aj3 h GLN 85 Cb 0.14 -0.11 -0.00 0.00 0.05 0.00 0.00 27.48 27.56 1aj3 h GLN 85 CO -0.16 0.31 -0.16 0.37 -1.50 0.00 0.00 178.83 177.69 1aj3 h GLN 86 N 0.49 -0.41 -0.41 1.46 -0.00 -0.40 0.91 115.11 116.74 1aj3 h GLN 86 Ca 0.38 0.03 0.06 0.00 -0.00 0.00 0.00 58.65 59.11 1aj3 h GLN 86 Cb 0.51 0.09 -0.05 0.00 0.00 0.00 0.00 27.48 28.03 1aj3 h GLN 86 CO -0.35 -0.27 0.12 -0.09 0.00 0.00 0.00 178.83 178.24 1aj3 h ARG 87 N -0.43 0.26 -0.43 1.69 2.43 -0.47 -0.25 114.38 117.18 1aj3 h ARG 87 Ca -0.04 -0.02 0.03 0.00 -0.81 0.00 0.00 59.98 59.15 1aj3 h ARG 87 Cb 0.34 -0.06 -0.04 0.00 -0.42 0.00 0.00 29.97 29.80 1aj3 h ARG 87 CO 0.05 0.17 0.22 1.25 -1.51 0.00 0.00 179.97 180.16 1aj3 h LEU 88 N 0.27 0.33 -1.78 3.80 5.85 -0.19 -0.59 115.31 123.01 1aj3 h LEU 88 Ca 0.20 0.02 0.01 0.00 0.84 0.00 0.00 57.88 58.95 1aj3 h LEU 88 Cb 0.21 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.18 1aj3 h LEU 88 CO -0.22 0.24 0.17 0.00 -0.34 0.00 0.00 178.44 178.28 1aj3 h ALA 89 N 1.23 1.87 -0.17 1.25 0.00 -0.08 -1.81 119.26 121.55 1aj3 h ALA 89 Ca 0.19 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 1aj3 h ALA 89 Cb 0.08 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1aj3 h ALA 89 CO -0.12 0.11 -0.01 0.37 0.00 0.00 0.00 179.25 179.60 1aj3 h GLN 90 N 0.30 0.30 -0.44 0.00 4.15 0.43 -2.33 115.11 117.52 1aj3 h GLN 90 Ca 0.10 -0.10 0.07 0.00 0.77 0.00 0.00 58.65 59.49 1aj3 h GLN 90 Cb 0.03 -0.02 -0.06 0.00 0.21 0.00 0.00 27.48 27.63 1aj3 h GLN 90 CO -0.02 0.53 0.07 0.35 -1.93 0.00 0.00 178.83 177.83 1aj3 h PHE 91 N 0.04 0.12 -0.11 3.99 3.04 -0.44 0.30 116.94 123.87 1aj3 h PHE 91 Ca 0.05 0.03 0.04 0.00 3.98 0.00 0.00 57.97 62.07 1aj3 h PHE 91 Cb 0.40 0.01 -0.05 0.00 2.56 0.00 0.00 35.95 38.87 1aj3 h PHE 91 CO 0.04 -0.01 -0.21 0.28 -2.02 0.00 0.00 178.31 176.39 1aj3 h VAL 92 N 0.20 0.47 -0.41 1.41 2.07 -1.32 0.93 116.25 119.60 1aj3 h VAL 92 Ca 0.22 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.82 1aj3 h VAL 92 Cb 0.28 0.47 -0.08 0.00 -1.52 0.00 0.00 31.29 30.44 1aj3 h VAL 92 CO -0.29 0.00 -0.13 -0.78 0.02 0.00 0.00 177.57 176.38 1aj3 h ASP 93 N -0.28 -0.48 0.06 0.57 3.58 -0.77 0.18 116.42 119.28 1aj3 h ASP 93 Ca 0.09 0.14 0.02 0.00 0.42 0.00 0.00 57.03 57.70 1aj3 h ASP 93 Cb 0.42 0.29 -0.05 0.00 1.72 0.00 0.00 39.33 41.71 1aj3 h ASP 93 CO -0.27 -0.17 -0.46 0.45 -2.88 0.00 0.00 179.24 175.90 1aj3 h HIS 94 N -0.04 -1.33 -0.77 0.28 3.86 0.08 -1.11 115.15 116.13 1aj3 h HIS 94 Ca 0.20 0.04 0.13 0.00 -1.16 0.00 0.00 60.37 59.58 1aj3 h HIS 94 Cb 0.35 0.57 -0.09 0.00 1.06 0.00 0.00 27.41 29.30 1aj3 h HIS 94 CO -0.39 -0.54 0.34 2.35 0.86 0.00 0.00 177.93 180.55 1aj3 h TRP 95 N -0.66 0.60 -0.24 2.45 7.01 -0.03 -1.10 115.95 123.99 1aj3 h TRP 95 Ca 0.02 0.03 0.06 0.00 2.11 0.00 0.00 58.89 61.12 1aj3 h TRP 95 Cb 0.70 -0.15 -0.06 0.00 -2.10 0.00 0.00 29.16 27.55 1aj3 h TRP 95 CO -0.43 0.13 -0.17 -0.22 -2.79 0.00 0.00 178.44 174.96 1aj3 h LYS 96 N 0.52 -0.16 -0.33 2.65 3.11 0.37 0.17 116.57 122.90 1aj3 h LYS 96 Ca 0.41 0.01 0.03 0.00 -2.81 0.00 0.00 60.65 58.29 1aj3 h LYS 96 Cb 0.58 0.04 -0.03 0.00 -1.00 0.00 0.00 32.23 31.81 1aj3 h LYS 96 CO -0.36 -0.10 0.14 1.49 -2.81 0.00 0.00 179.45 177.80 1aj3 h GLU 97 N -0.16 0.30 -0.58 1.90 4.57 -0.07 -1.93 114.58 118.61 1aj3 h GLU 97 Ca 0.13 -0.02 0.05 0.00 -1.18 0.00 0.00 59.36 58.35 1aj3 h GLU 97 Cb 0.36 -0.07 -0.05 0.00 -0.16 0.00 0.00 28.75 28.84 1aj3 h GLU 97 CO -0.34 0.20 0.30 -0.07 -1.18 0.00 0.00 179.01 177.92 1aj3 h LEU 98 N 0.30 0.43 -0.17 1.64 3.38 -0.48 0.72 115.31 121.15 1aj3 h LEU 98 Ca 0.14 0.03 0.03 0.00 0.09 0.00 0.00 57.88 58.17 1aj3 h LEU 98 Cb 0.08 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.76 1aj3 h LEU 98 CO -0.12 0.29 -0.01 0.50 0.09 0.00 0.00 178.44 179.19 1aj3 h LYS 99 N 0.57 0.04 0.03 1.13 3.11 -0.20 0.14 116.57 121.39 1aj3 h LYS 99 Ca 0.26 -0.00 0.00 0.00 -2.81 0.00 0.00 60.65 58.10 1aj3 h LYS 99 Cb 0.16 -0.01 -0.00 0.00 -1.00 0.00 0.00 32.23 31.38 1aj3 h LYS 99 CO -0.17 0.03 -0.03 1.96 -2.81 0.00 0.00 179.45 178.43 1aj3 h GLN 100 N 0.04 -0.06 -0.64 1.90 4.20 -0.88 -2.40 115.11 117.27 1aj3 h GLN 100 Ca 0.08 0.00 0.12 0.00 0.06 0.00 0.00 58.65 58.91 1aj3 h GLN 100 Cb 0.10 0.01 -0.09 0.00 0.30 0.00 0.00 27.48 27.81 1aj3 h GLN 100 CO -0.14 -0.04 0.18 1.25 -0.67 0.00 0.00 178.83 179.41 1aj3 h LEU 101 N -0.07 0.09 -0.17 1.46 5.85 -0.47 -1.56 115.31 120.44 1aj3 h LEU 101 Ca -0.00 0.11 0.05 0.00 0.84 0.00 0.00 57.88 58.88 1aj3 h LEU 101 Cb 0.06 0.13 -0.05 0.00 0.37 0.00 0.00 40.66 41.16 1aj3 h LEU 101 CO -0.00 0.04 -0.18 0.00 -0.34 0.00 0.00 178.44 177.96 1aj3 h ALA 102 N 1.49 -0.08 -0.46 1.25 0.00 -0.33 -0.22 119.26 120.92 1aj3 h ALA 102 Ca 0.34 0.06 0.09 0.00 0.00 0.00 0.00 54.91 55.40 1aj3 h ALA 102 Cb 0.50 0.37 -0.08 0.00 0.00 0.00 0.00 17.79 18.59 1aj3 h ALA 102 CO -0.40 -0.62 -0.01 0.00 0.00 0.00 0.00 179.25 178.23 1aj3 h ALA 103 N 0.86 0.42 -0.47 0.00 0.00 -0.83 -0.97 119.26 118.27 1aj3 h ALA 103 Ca 0.11 0.14 0.03 0.00 0.00 0.00 0.00 54.91 55.19 1aj3 h ALA 103 Cb 0.37 0.24 -0.04 0.00 0.00 0.00 0.00 17.79 18.36 1aj3 h ALA 103 CO -0.29 -0.39 0.26 0.00 0.00 0.00 0.00 179.25 178.83 1aj3 h ALA 104 N 1.41 0.60 -0.84 0.00 0.00 -0.71 -2.01 119.26 117.71 1aj3 h ALA 104 Ca 0.23 0.00 0.08 0.00 0.00 0.00 0.00 54.91 55.22 1aj3 h ALA 104 Cb 0.34 -0.10 -0.07 0.00 0.00 0.00 0.00 17.79 17.95 1aj3 h ALA 104 CO -0.39 -0.07 0.50 0.00 0.00 0.00 0.00 179.25 179.29 1aj3 h ARG 105 N 0.52 0.83 -0.77 0.00 2.47 -0.04 -1.66 114.38 115.73 1aj3 h ARG 105 Ca 0.20 -0.05 0.01 0.00 -1.26 0.00 0.00 59.98 58.88 1aj3 h ARG 105 Cb 0.06 -0.19 -0.04 0.00 -1.65 0.00 0.00 29.97 28.15 1aj3 h ARG 105 CO -0.11 0.55 0.51 0.78 0.56 0.00 0.00 179.97 182.26 1aj3 h GLY 106 N 0.86 1.09 0.58 0.04 0.00 -0.50 -3.51 103.07 101.63 1aj3 h GLY 106 Ca 0.39 -0.40 0.00 0.00 0.00 0.00 0.00 47.33 47.32 1aj3 h GLY 106 CO -0.22 0.39 0.00 -1.06 0.00 0.00 0.00 176.54 175.65