#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 0.00 -0.05 1.57 7.50 -2.05 -2.79 115.11 119.28 1aj3 h GLN 11 Ca 0.00 0.00 0.02 0.00 0.50 0.00 0.00 58.65 59.17 1aj3 h GLN 11 Cb 0.00 0.00 -0.02 0.00 0.05 0.00 0.00 27.48 27.51 1aj3 h GLN 11 CO 0.00 0.30 -0.05 0.35 -1.50 0.00 0.00 178.83 177.93 1aj3 h PHE 12 N 0.00 -0.11 -0.44 2.96 3.57 -2.03 0.53 116.94 121.42 1aj3 h PHE 12 Ca -0.00 0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.59 1aj3 h PHE 12 Cb 0.53 0.06 -0.09 0.00 2.79 0.00 0.00 35.95 39.25 1aj3 h PHE 12 CO 0.00 -0.08 -0.13 0.35 -2.23 0.00 0.00 178.31 176.22 1aj3 h PHE 13 N -0.06 -0.30 0.03 0.41 3.04 -1.93 0.17 116.94 118.30 1aj3 h PHE 13 Ca 0.04 0.04 0.03 0.00 3.98 0.00 0.00 57.97 62.06 1aj3 h PHE 13 Cb 0.12 0.20 -0.04 0.00 2.56 0.00 0.00 35.95 38.79 1aj3 h PHE 13 CO -0.15 -0.21 -0.25 -0.09 -2.02 0.00 0.00 178.31 175.59 1aj3 h ARG 14 N -0.03 -0.39 -0.45 1.11 2.43 -1.33 -0.48 114.38 115.25 1aj3 h ARG 14 Ca 0.21 0.03 0.09 0.00 -0.81 0.00 0.00 59.98 59.50 1aj3 h ARG 14 Cb 0.35 0.09 -0.09 0.00 -0.42 0.00 0.00 29.97 29.91 1aj3 h ARG 14 CO -0.47 -0.26 -0.11 -0.44 -1.51 0.00 0.00 179.97 177.18 1aj3 h ASP 15 N -0.40 -0.42 -0.09 -3.80 3.32 0.21 0.80 116.42 116.03 1aj3 h ASP 15 Ca 0.05 0.14 0.04 0.00 0.02 0.00 0.00 57.03 57.28 1aj3 h ASP 15 Cb 0.47 0.28 -0.06 0.00 0.22 0.00 0.00 39.33 40.24 1aj3 h ASP 15 CO -0.20 -0.15 -0.28 0.24 -1.72 0.00 0.00 179.24 177.14 1aj3 h MET 16 N -0.00 -0.36 -0.40 3.56 2.86 -0.06 -0.81 114.93 119.72 1aj3 h MET 16 Ca 0.22 0.02 0.06 0.00 -2.06 0.00 0.00 59.70 57.94 1aj3 h MET 16 Cb 0.33 0.08 -0.06 0.00 0.06 0.00 0.00 31.60 32.02 1aj3 h MET 16 CO -0.46 -0.24 0.07 -0.44 1.06 0.00 0.00 176.91 176.90 1aj3 h ASP 17 N -0.37 -0.02 -0.65 1.22 3.32 -0.26 0.13 116.42 119.78 1aj3 h ASP 17 Ca 0.09 0.07 0.13 0.00 0.02 0.00 0.00 57.03 57.34 1aj3 h ASP 17 Cb 0.50 0.11 -0.09 0.00 0.22 0.00 0.00 39.33 40.06 1aj3 h ASP 17 CO -0.30 0.02 0.15 0.44 -1.72 0.00 0.00 179.24 177.84 1aj3 h ASP 18 N 0.19 0.03 0.64 6.45 5.19 -0.08 0.40 116.42 129.23 1aj3 h ASP 18 Ca 0.20 0.12 -0.03 0.00 -0.62 0.00 0.00 57.03 56.70 1aj3 h ASP 18 Cb 0.24 0.16 0.01 0.00 0.18 0.00 0.00 39.33 39.92 1aj3 h ASP 18 CO -0.27 0.01 -0.31 -0.33 -3.12 0.00 0.00 179.24 175.22 1aj3 h GLU 19 N 0.28 -0.82 -0.99 3.56 4.39 -0.14 0.14 114.58 120.99 1aj3 h GLU 19 Ca 0.35 0.06 0.31 0.00 0.34 0.00 0.00 59.36 60.42 1aj3 h GLU 19 Cb 0.54 0.19 -0.15 0.00 -0.10 0.00 0.00 28.75 29.23 1aj3 h GLU 19 CO -0.43 -0.51 0.55 0.93 -1.16 0.00 0.00 179.01 178.39 1aj3 h GLU 20 N -1.12 0.32 -0.17 2.33 4.39 -0.27 0.75 114.58 120.82 1aj3 h GLU 20 Ca -0.09 -0.02 -0.03 0.00 0.34 0.00 0.00 59.36 59.56 1aj3 h GLU 20 Cb 0.70 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.27 1aj3 h GLU 20 CO 0.14 0.21 -0.03 1.03 -1.16 0.00 0.00 179.01 179.21 1aj3 h SER 21 N 0.33 0.31 -0.75 1.42 0.87 0.03 -2.95 113.55 112.82 1aj3 h SER 21 Ca 0.72 -0.35 0.16 0.00 -1.23 0.00 0.00 61.79 61.09 1aj3 h SER 21 Cb 1.61 -0.08 -0.11 0.00 -0.44 0.00 0.00 62.40 63.37 1aj3 h SER 21 CO -0.60 0.59 0.20 -0.25 -0.53 0.00 0.00 176.83 176.24 1aj3 h TRP 22 N 0.03 0.32 -0.41 2.24 7.01 0.33 -0.94 115.95 124.52 1aj3 h TRP 22 Ca 0.04 0.04 0.05 0.00 2.11 0.00 0.00 58.89 61.14 1aj3 h TRP 22 Cb 0.45 -0.02 -0.08 0.00 -2.10 0.00 0.00 29.16 27.40 1aj3 h TRP 22 CO 0.05 -0.07 -0.54 0.82 -2.79 0.00 0.00 178.44 175.91 1aj3 h ILE 23 N 0.29 0.02 -0.49 2.65 1.08 -0.76 0.55 117.51 120.85 1aj3 h ILE 23 Ca 0.42 0.00 0.06 0.00 -0.39 0.00 0.00 64.86 64.95 1aj3 h ILE 23 Cb 0.72 0.02 -0.05 0.00 -3.07 0.00 0.00 36.82 34.43 1aj3 h ILE 23 CO -0.50 0.00 0.19 0.50 -0.69 0.00 0.00 178.15 177.65 1aj3 h LYS 24 N -0.39 0.37 -0.68 2.37 3.64 -1.23 -1.01 116.57 119.65 1aj3 h LYS 24 Ca 0.08 -0.02 0.05 0.00 -1.27 0.00 0.00 60.65 59.50 1aj3 h LYS 24 Cb 0.60 -0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 32.29 1aj3 h LYS 24 CO -0.60 0.24 0.45 0.93 -2.27 0.00 0.00 179.45 178.20 1aj3 h GLU 25 N 0.38 0.70 0.44 1.90 3.07 0.07 -2.27 114.58 118.88 1aj3 h GLU 25 Ca 0.23 -0.04 -0.02 0.00 -0.50 0.00 0.00 59.36 59.03 1aj3 h GLU 25 Cb 0.22 -0.16 0.00 0.00 -0.84 0.00 0.00 28.75 27.98 1aj3 h GLU 25 CO -0.22 0.46 -0.21 -0.22 -1.40 0.00 0.00 179.01 177.42 1aj3 h LYS 26 N 0.72 -0.57 -0.92 2.33 1.63 0.14 0.88 116.57 120.78 1aj3 h LYS 26 Ca 0.29 0.04 0.16 0.00 -0.85 0.00 0.00 60.65 60.29 1aj3 h LYS 26 Cb 0.21 0.13 -0.08 0.00 -0.60 0.00 0.00 32.23 31.89 1aj3 h LYS 26 CO -0.09 -0.31 0.59 1.57 -3.45 0.00 0.00 179.45 177.76 1aj3 h LYS 27 N -0.73 0.64 -0.18 1.90 5.09 -1.08 0.21 116.57 122.41 1aj3 h LYS 27 Ca -0.06 -0.04 -0.15 0.00 0.09 0.00 0.00 60.65 60.49 1aj3 h LYS 27 Cb 0.52 -0.14 -0.01 0.00 0.10 0.00 0.00 32.23 32.70 1aj3 h LYS 27 CO 0.10 0.42 -0.52 1.25 -2.09 0.00 0.00 179.45 178.61 1aj3 h LEU 28 N 0.65 0.57 -0.44 7.07 6.46 -1.14 -2.86 115.31 125.62 1aj3 h LEU 28 Ca 0.48 -0.29 -0.00 0.00 -0.12 0.00 0.00 57.88 57.94 1aj3 h LEU 28 Cb 0.84 -0.16 -0.02 0.00 -0.73 0.00 0.00 40.66 40.59 1aj3 h LEU 28 CO -0.23 0.99 0.26 0.25 -0.62 0.00 0.00 178.44 179.09 1aj3 h LEU 29 N 0.40 0.53 -0.22 2.25 5.85 0.19 -2.35 115.31 121.96 1aj3 h LEU 29 Ca 0.01 -0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.67 1aj3 h LEU 29 Cb 1.05 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.94 1aj3 h LEU 29 CO 0.10 0.44 0.15 0.58 -0.34 0.00 0.00 178.44 179.36 1aj3 h VAL 30 N 0.58 1.06 -0.77 1.05 2.07 -1.23 0.57 116.25 119.58 1aj3 h VAL 30 Ca 0.16 -0.12 0.17 0.00 0.82 0.00 0.00 66.70 67.73 1aj3 h VAL 30 Cb 0.01 0.74 -0.05 0.00 -1.52 0.00 0.00 31.29 30.48 1aj3 h VAL 30 CO -0.03 0.06 0.52 0.28 0.02 0.00 0.00 177.57 178.42 1aj3 h SER 31 N 0.30 0.29 0.00 0.57 0.02 -1.26 -0.32 113.55 113.14 1aj3 h SER 31 Ca 0.08 0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 61.04 1aj3 h SER 31 Cb -0.03 -0.04 -0.00 0.00 0.14 0.00 0.00 62.40 62.47 1aj3 h SER 31 CO -0.02 0.14 -0.09 0.28 -1.14 0.00 0.00 176.83 176.00 1aj3 h SER 32 N 0.30 0.00 -2.14 3.07 0.02 -0.84 -3.38 113.55 110.58 1aj3 h SER 32 Ca 0.38 -0.71 -0.77 0.00 -0.84 0.00 0.00 61.79 59.85 1aj3 h SER 32 Cb 1.04 0.00 -0.29 0.00 0.14 0.00 0.00 62.40 63.30 1aj3 h SER 32 CO -0.10 0.91 0.88 1.21 -1.14 0.00 0.00 176.83 178.58 1aj3 n GLU 33 N -4.64 4.33 0.02 3.45 0.00 0.12 -4.74 120.64 119.19 1aj3 n GLU 33 Ca -0.09 -4.29 -0.13 0.00 0.00 0.00 0.00 57.16 52.66 1aj3 n GLU 33 Cb 0.37 -2.38 -0.09 0.00 0.00 0.00 0.00 31.44 29.34 1aj3 n GLU 33 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.13 177.51 1aj3 h ASP 34 N 3.66 -0.09 0.00 4.31 3.04 -1.25 -3.45 116.42 122.64 1aj3 h ASP 34 Ca 0.51 -0.43 0.00 0.00 -3.24 0.00 0.00 57.03 53.87 1aj3 h ASP 34 Cb 0.25 0.02 0.00 0.00 -1.04 0.00 0.00 39.33 38.57 1aj3 h ASP 34 CO 1.23 0.42 0.00 0.00 -2.04 0.00 0.00 179.24 178.85 1aj3 n TYR 35 N -4.90 0.00 0.00 4.15 4.11 -1.26 -5.04 117.16 114.22 1aj3 n TYR 35 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.90 57.82 1aj3 n TYR 35 Cb 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 39.34 39.60 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.86 177.27 1aj3 n GLY 36 N -0.13 2.48 3.61 -7.48 0.00 -1.26 -4.14 105.19 98.27 1aj3 n GLY 36 Ca 0.00 -0.33 -0.41 0.00 0.00 0.00 0.00 46.02 45.28 1aj3 n GLY 36 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1aj3 s ARG 37 N 0.00 4.01 0.21 1.61 3.00 -1.26 -4.94 118.95 121.58 1aj3 s ARG 37 Ca 0.00 0.37 -0.10 0.00 -1.00 0.00 0.00 55.73 55.00 1aj3 s ARG 37 Cb 0.00 -3.68 0.30 0.00 0.00 0.00 0.00 34.95 31.57 1aj3 s ARG 37 CO 0.00 -0.46 1.28 -0.40 0.00 0.00 0.00 175.30 175.73 1aj3 n ASP 38 N 5.72 -0.39 -0.35 -2.12 5.68 -1.26 0.04 116.55 123.86 1aj3 n ASP 38 Ca -0.02 1.43 0.05 0.00 -0.50 0.00 0.00 54.79 55.75 1aj3 n ASP 38 Cb 0.49 -0.39 0.13 0.00 -1.14 0.00 0.00 41.12 40.21 1aj3 n ASP 38 CO 0.00 0.00 0.00 0.25 -1.33 0.00 0.00 177.20 176.12 1aj3 h LEU 39 N 0.00 -0.93 0.00 -2.12 7.12 -1.95 0.29 115.31 117.72 1aj3 h LEU 39 Ca 0.35 0.29 -0.17 0.00 0.13 0.00 0.00 57.88 58.48 1aj3 h LEU 39 Cb 0.56 0.61 -0.03 0.00 -0.53 0.00 0.00 40.66 41.27 1aj3 h LEU 39 CO -0.84 -0.32 -1.23 0.74 -0.13 0.00 0.00 178.44 176.66 1aj3 h THR 40 N -0.00 0.69 -0.93 1.05 2.02 -0.74 -3.37 112.91 111.64 1aj3 h THR 40 Ca 0.46 -2.21 0.32 0.00 0.77 0.00 0.00 66.41 65.75 1aj3 h THR 40 Cb 0.71 2.21 -0.17 0.00 -1.74 0.00 0.00 68.15 69.16 1aj3 h THR 40 CO -1.00 0.39 0.26 0.61 0.37 0.00 0.00 175.52 176.16 1aj3 n GLY 41 N 1.37 -0.97 0.46 2.16 0.00 0.10 -0.58 105.19 107.73 1aj3 n GLY 41 Ca -0.07 0.83 -0.15 0.00 0.00 0.00 0.00 46.02 46.62 1aj3 n GLY 41 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 1aj3 h VAL 42 N 0.00 0.05 0.00 1.61 3.04 -1.71 0.61 116.25 119.85 1aj3 h VAL 42 Ca 0.68 0.00 -0.07 0.00 -1.01 0.00 0.00 66.70 66.30 1aj3 h VAL 42 Cb 1.63 0.05 -0.01 0.00 -2.01 0.00 0.00 31.29 30.95 1aj3 h VAL 42 CO -0.79 0.00 -0.32 -0.61 -1.01 0.00 0.00 177.57 174.84 1aj3 h GLN 43 N -0.66 0.00 -0.47 4.17 -0.00 -1.12 -2.44 115.11 114.59 1aj3 h GLN 43 Ca 0.02 0.00 -0.07 0.00 -0.00 0.00 0.00 58.65 58.60 1aj3 h GLN 43 Cb 0.71 0.00 -0.02 0.00 0.00 0.00 0.00 27.48 28.17 1aj3 h GLN 43 CO -0.33 0.32 0.01 -0.97 0.00 0.00 0.00 178.83 177.86 1aj3 h ASN 44 N 0.00 0.72 0.65 -0.69 -0.73 0.69 -2.45 115.58 113.78 1aj3 h ASN 44 Ca -0.00 -0.17 -0.03 0.00 1.87 0.00 0.00 56.30 57.97 1aj3 h ASN 44 Cb 0.61 -0.19 0.01 0.00 0.27 0.00 0.00 38.32 39.01 1aj3 h ASN 44 CO 0.04 0.79 -0.31 0.25 -0.37 0.00 0.00 177.43 177.82 1aj3 h LEU 45 N 0.71 -0.74 -0.90 0.34 6.46 0.66 0.44 115.31 122.29 1aj3 h LEU 45 Ca 0.14 -0.01 0.21 0.00 -0.12 0.00 0.00 57.88 58.11 1aj3 h LEU 45 Cb 0.42 0.19 -0.12 0.00 -0.73 0.00 0.00 40.66 40.42 1aj3 h LEU 45 CO 0.02 -0.45 0.41 -0.09 -0.62 0.00 0.00 178.44 177.71 1aj3 h ARG 46 N -1.00 0.43 -0.40 1.25 2.43 -1.46 0.22 114.38 115.84 1aj3 h ARG 46 Ca -0.09 -0.03 -0.07 0.00 -0.81 0.00 0.00 59.98 58.98 1aj3 h ARG 46 Cb 0.70 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 30.14 1aj3 h ARG 46 CO 0.15 0.28 -0.03 1.57 -1.51 0.00 0.00 179.97 180.43 1aj3 h LYS 47 N 0.44 0.72 -0.81 0.20 2.10 -1.22 -2.27 116.57 115.73 1aj3 h LYS 47 Ca 0.55 -0.25 0.00 0.00 -2.00 0.00 0.00 60.65 58.96 1aj3 h LYS 47 Cb 1.02 -0.06 -0.04 0.00 -0.90 0.00 0.00 32.23 32.26 1aj3 h LYS 47 CO -0.50 0.83 0.52 0.87 -2.00 0.00 0.00 179.45 179.16 1aj3 h LYS 48 N 0.54 1.08 0.46 0.07 1.57 0.15 -1.19 116.57 119.24 1aj3 h LYS 48 Ca 0.11 -0.08 -0.02 0.00 -1.87 0.00 0.00 60.65 58.79 1aj3 h LYS 48 Cb 0.52 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.59 1aj3 h LYS 48 CO 0.03 0.73 -0.29 1.25 -0.57 0.00 0.00 179.45 180.60 1aj3 h HIS 49 N 1.10 -0.76 -0.84 -1.35 2.76 -0.54 0.17 115.15 115.69 1aj3 h HIS 49 Ca 0.29 -0.01 0.13 0.00 -2.20 0.00 0.00 60.37 58.58 1aj3 h HIS 49 Cb -0.09 0.27 -0.09 0.00 1.55 0.00 0.00 27.41 29.05 1aj3 h HIS 49 CO -0.01 -0.44 0.45 0.87 -1.30 0.00 0.00 177.93 177.50 1aj3 h LYS 50 N -0.71 0.67 -0.65 5.26 1.79 -1.19 0.13 116.57 121.85 1aj3 h LYS 50 Ca -0.05 -0.04 -0.05 0.00 -2.18 0.00 0.00 60.65 58.33 1aj3 h LYS 50 Cb 0.59 -0.15 -0.03 0.00 -1.58 0.00 0.00 32.23 31.06 1aj3 h LYS 50 CO 0.05 0.44 0.19 -0.09 -1.08 0.00 0.00 179.45 178.96 1aj3 h ARG 51 N 0.69 1.00 0.15 3.15 1.12 -0.79 -2.17 114.38 117.52 1aj3 h ARG 51 Ca 0.44 -0.20 0.01 0.00 -1.11 0.00 0.00 59.98 59.12 1aj3 h ARG 51 Cb 0.55 -0.15 -0.02 0.00 -0.01 0.00 0.00 29.97 30.34 1aj3 h ARG 51 CO -0.32 0.86 -0.21 1.25 -3.11 0.00 0.00 179.97 178.44 1aj3 h LEU 52 N 0.96 -0.58 -0.20 3.80 6.46 0.20 0.34 115.31 126.29 1aj3 h LEU 52 Ca 0.21 0.06 0.03 0.00 -0.12 0.00 0.00 57.88 58.06 1aj3 h LEU 52 Cb 0.29 0.21 -0.03 0.00 -0.73 0.00 0.00 40.66 40.40 1aj3 h LEU 52 CO -0.01 -0.30 0.03 -0.33 -0.62 0.00 0.00 178.44 177.21 1aj3 h GLU 53 N -0.42 0.10 -0.93 1.25 3.07 -1.18 -0.89 114.58 115.58 1aj3 h GLU 53 Ca 0.02 -0.01 0.05 0.00 -0.50 0.00 0.00 59.36 58.92 1aj3 h GLU 53 Cb 0.42 -0.02 -0.06 0.00 -0.84 0.00 0.00 28.75 28.25 1aj3 h GLU 53 CO -0.09 0.07 0.60 0.00 -1.40 0.00 0.00 179.01 178.19 1aj3 h ALA 54 N 1.16 1.25 0.50 3.43 0.00 -1.13 -1.22 119.26 123.25 1aj3 h ALA 54 Ca 0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1aj3 h ALA 54 Cb 0.10 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 1aj3 h ALA 54 CO -0.13 0.43 -0.43 1.49 0.00 0.00 0.00 179.25 180.61 1aj3 h GLU 55 N 1.14 -0.89 -0.96 0.00 4.57 0.52 -2.46 114.58 116.49 1aj3 h GLU 55 Ca 0.38 0.06 0.09 0.00 -1.18 0.00 0.00 59.36 58.71 1aj3 h GLU 55 Cb 0.06 0.20 -0.07 0.00 -0.16 0.00 0.00 28.75 28.79 1aj3 h GLU 55 CO -0.14 -0.59 0.62 1.25 -1.18 0.00 0.00 179.01 178.97 1aj3 h LEU 56 N -0.92 0.93 0.01 1.64 6.46 -0.88 0.85 115.31 123.39 1aj3 h LEU 56 Ca -0.05 0.02 0.02 0.00 -0.12 0.00 0.00 57.88 57.75 1aj3 h LEU 56 Cb 0.79 -0.17 -0.03 0.00 -0.73 0.00 0.00 40.66 40.52 1aj3 h LEU 56 CO -0.02 0.56 -0.18 0.00 -0.62 0.00 0.00 178.44 178.17 1aj3 h ALA 57 N 1.51 -0.23 0.00 1.25 0.00 -0.88 -1.80 119.26 119.11 1aj3 h ALA 57 Ca 0.44 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 55.27 1aj3 h ALA 57 Cb 0.32 0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 1aj3 h ALA 57 CO -0.19 -0.68 -0.38 0.00 0.00 0.00 0.00 179.25 178.00 1aj3 h ALA 58 N 0.61 0.76 0.00 0.00 0.00 -1.15 -3.27 119.26 116.20 1aj3 h ALA 58 Ca 0.05 -0.35 -0.07 0.00 0.00 0.00 0.00 54.91 54.54 1aj3 h ALA 58 Cb 0.36 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1aj3 h ALA 58 CO -0.16 0.48 -0.35 0.45 0.00 0.00 0.00 179.25 179.66 1aj3 h HIS 59 N 0.00 0.00 0.63 0.00 -0.00 -0.55 -2.43 115.15 112.80 1aj3 h HIS 59 Ca -0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 60.37 60.34 1aj3 h HIS 59 Cb 1.28 0.00 0.01 0.00 -0.00 0.00 0.00 27.41 28.70 1aj3 h HIS 59 CO 0.00 0.35 -0.30 1.49 -0.00 0.00 0.00 177.93 179.47 1aj3 h GLU 60 N 0.00 -0.82 -0.93 2.45 4.57 -1.39 -1.64 114.58 116.83 1aj3 h GLU 60 Ca -0.00 0.06 0.04 0.00 -1.18 0.00 0.00 59.36 58.27 1aj3 h GLU 60 Cb 0.92 0.19 -0.06 0.00 -0.16 0.00 0.00 28.75 29.64 1aj3 h GLU 60 CO 0.05 -0.55 0.60 -1.35 -1.18 0.00 0.00 179.01 176.58 1aj3 h PRO 61 N -1.09 1.13 0.75 0.92 0.11 -1.73 0.10 132.00 132.19 1aj3 h PRO 61 Ca -0.09 -0.07 -0.03 0.00 0.11 0.00 0.00 66.00 65.92 1aj3 h PRO 61 Cb 0.65 -0.25 -0.00 0.00 0.11 0.00 0.00 31.00 31.51 1aj3 h PRO 61 CO 0.14 0.74 -0.44 0.00 -0.21 0.00 0.00 178.00 178.24 1aj3 h ALA 62 N 1.39 -1.26 -0.43 -0.75 0.00 -1.46 0.02 119.26 116.77 1aj3 h ALA 62 Ca 0.37 -0.23 -0.14 0.00 0.00 0.00 0.00 54.91 54.91 1aj3 h ALA 62 Cb 0.02 0.53 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1aj3 h ALA 62 CO -0.13 -1.21 -0.29 0.82 0.00 0.00 0.00 179.25 178.45 1aj3 h ILE 63 N -1.10 1.27 0.02 0.00 5.03 -1.28 -3.21 117.51 118.24 1aj3 h ILE 63 Ca -0.10 -1.46 0.02 0.00 -0.12 0.00 0.00 64.86 63.20 1aj3 h ILE 63 Cb 0.88 1.26 -0.03 0.00 -3.03 0.00 0.00 36.82 35.89 1aj3 h ILE 63 CO 0.12 0.50 -0.15 -0.61 -0.68 0.00 0.00 178.15 177.33 1aj3 h GLN 64 N 0.80 -0.25 -0.86 2.37 4.15 -0.80 -2.11 115.11 118.42 1aj3 h GLN 64 Ca 0.09 0.02 0.22 0.00 0.77 0.00 0.00 58.65 59.75 1aj3 h GLN 64 Cb 0.88 0.06 -0.14 0.00 0.21 0.00 0.00 27.48 28.48 1aj3 h GLN 64 CO 0.08 -0.16 0.17 0.78 -1.93 0.00 0.00 178.83 177.76 1aj3 h GLY 65 N -0.26 1.24 0.97 2.39 0.00 -0.99 0.18 103.07 106.60 1aj3 h GLY 65 Ca 0.04 0.02 -0.04 0.00 0.00 0.00 0.00 47.33 47.35 1aj3 h GLY 65 CO -0.13 -0.37 -0.40 -2.08 0.00 0.00 0.00 176.54 173.57 1aj3 h VAL 66 N 0.17 0.15 -0.71 4.60 2.07 -1.43 -1.59 116.25 119.50 1aj3 h VAL 66 Ca 0.53 -0.06 0.15 0.00 0.82 0.00 0.00 66.70 68.14 1aj3 h VAL 66 Cb 1.04 0.16 -0.13 0.00 -1.52 0.00 0.00 31.29 30.84 1aj3 h VAL 66 CO -0.68 0.00 -0.07 0.25 0.02 0.00 0.00 177.57 177.10 1aj3 h LEU 67 N -1.17 -0.46 0.10 2.57 6.46 -0.51 0.22 115.31 122.52 1aj3 h LEU 67 Ca -0.11 0.19 0.02 0.00 -0.12 0.00 0.00 57.88 57.86 1aj3 h LEU 67 Cb 0.87 0.37 -0.04 0.00 -0.73 0.00 0.00 40.66 41.12 1aj3 h LEU 67 CO 0.19 -0.19 -0.31 -0.78 -0.62 0.00 0.00 178.44 176.73 1aj3 h ASP 68 N 0.06 -0.89 -0.64 1.25 3.58 -0.55 -0.67 116.42 118.56 1aj3 h ASP 68 Ca 0.37 0.11 0.04 0.00 0.42 0.00 0.00 57.03 57.96 1aj3 h ASP 68 Cb 0.61 0.34 -0.05 0.00 1.72 0.00 0.00 39.33 41.96 1aj3 h ASP 68 CO -0.66 -0.39 0.38 0.74 -2.88 0.00 0.00 179.24 176.43 1aj3 h THR 69 N -0.51 1.04 -0.64 2.25 2.02 -0.17 -1.94 112.91 114.95 1aj3 h THR 69 Ca 0.04 -0.25 0.11 0.00 0.77 0.00 0.00 66.41 67.08 1aj3 h THR 69 Cb 0.55 0.24 -0.08 0.00 -1.74 0.00 0.00 68.15 67.12 1aj3 h THR 69 CO -0.19 0.14 0.21 1.23 0.37 0.00 0.00 175.52 177.27 1aj3 h GLY 70 N 0.74 0.90 1.31 2.16 0.00 -0.00 0.13 103.07 108.31 1aj3 h GLY 70 Ca 0.27 -0.10 0.00 0.00 0.00 0.00 0.00 47.33 47.50 1aj3 h GLY 70 CO -0.13 -0.07 0.43 1.70 0.00 0.00 0.00 176.54 178.47 1aj3 h LYS 71 N 0.37 0.92 -0.10 4.80 1.63 -0.41 -2.42 116.57 121.36 1aj3 h LYS 71 Ca 0.34 -0.07 0.03 0.00 -0.85 0.00 0.00 60.65 60.10 1aj3 h LYS 71 Cb 0.47 -0.20 -0.03 0.00 -0.60 0.00 0.00 32.23 31.87 1aj3 h LYS 71 CO -0.36 0.63 -0.08 -0.22 -3.45 0.00 0.00 179.45 175.97 1aj3 h LYS 72 N 0.94 -0.09 -0.76 1.90 1.63 -0.15 -2.27 116.57 117.77 1aj3 h LYS 72 Ca 0.25 0.01 0.16 0.00 -0.85 0.00 0.00 60.65 60.21 1aj3 h LYS 72 Cb -0.06 0.02 -0.14 0.00 -0.60 0.00 0.00 32.23 31.44 1aj3 h LYS 72 CO -0.05 -0.06 -0.16 -0.07 -3.45 0.00 0.00 179.45 175.66 1aj3 h LEU 73 N -0.09 -0.66 -0.53 5.20 3.38 -0.85 0.41 115.31 122.18 1aj3 h LEU 73 Ca 0.07 0.22 0.11 0.00 0.09 0.00 0.00 57.88 58.37 1aj3 h LEU 73 Cb 0.19 0.45 -0.09 0.00 0.09 0.00 0.00 40.66 41.30 1aj3 h LEU 73 CO -0.16 -0.24 -0.05 0.28 0.09 0.00 0.00 178.44 178.36 1aj3 h SER 74 N 0.01 -0.32 -0.68 -0.43 0.02 -1.36 0.48 113.55 111.27 1aj3 h SER 74 Ca 0.37 0.14 0.05 0.00 -0.84 0.00 0.00 61.79 61.51 1aj3 h SER 74 Cb 0.58 0.26 -0.05 0.00 0.14 0.00 0.00 62.40 63.33 1aj3 h SER 74 CO -0.77 -0.12 0.39 0.44 -1.14 0.00 0.00 176.83 175.64 1aj3 h ASP 75 N 0.07 0.60 1.31 3.07 3.32 -0.79 -2.13 116.42 121.87 1aj3 h ASP 75 Ca 0.26 0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.34 1aj3 h ASP 75 Cb 0.41 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 39.86 1aj3 h ASP 75 CO -0.48 0.39 -0.29 -2.24 -1.72 0.00 0.00 179.24 174.90 1aj3 h ASP 76 N 0.73 0.00 -4.19 6.45 3.04 -0.98 -3.50 116.42 117.97 1aj3 h ASP 76 Ca 0.30 -0.07 0.00 0.00 -3.24 0.00 0.00 57.03 54.02 1aj3 h ASP 76 Cb 0.15 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 38.43 1aj3 h ASP 76 CO -0.17 0.04 -0.71 0.59 -2.04 0.00 0.00 179.24 176.95 1aj3 n ASN 77 N -2.37 -6.70 -3.80 4.15 5.03 0.16 -5.09 115.26 106.64 1aj3 n ASN 77 Ca 0.04 1.25 -0.13 0.00 0.87 0.00 0.00 54.58 56.62 1aj3 n ASN 77 Cb 0.46 -3.89 -0.11 0.00 -1.02 0.00 0.00 39.78 35.22 1aj3 n ASN 77 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1aj3 s THR 78 N -0.41 0.02 -0.20 3.41 -4.23 -1.25 -5.01 115.64 107.97 1aj3 s THR 78 Ca -0.02 -0.20 -0.29 0.00 -1.18 0.00 0.00 61.69 60.01 1aj3 s THR 78 Cb 0.00 -0.41 -0.04 0.00 1.34 0.00 0.00 72.50 73.40 1aj3 s THR 78 CO 0.04 -0.11 1.83 0.27 -0.54 0.00 0.00 174.62 176.11 1aj3 s ILE 79 N -0.36 3.41 0.00 2.99 -4.36 -1.26 -2.24 121.20 119.39 1aj3 s ILE 79 Ca -0.05 0.46 0.00 0.00 -0.26 0.00 0.00 60.65 60.80 1aj3 s ILE 79 Cb -0.03 -3.45 0.00 0.00 1.25 0.00 0.00 42.46 40.23 1aj3 s ILE 79 CO 0.01 -0.21 0.00 0.61 0.24 0.00 0.00 174.94 175.59 1aj3 n GLY 80 N 5.01 0.99 0.28 6.27 0.00 -1.26 -4.98 105.19 111.50 1aj3 n GLY 80 Ca 0.22 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.32 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 0.00 0.20 0.29 1.61 2.10 -1.85 0.23 116.57 119.15 1aj3 h LYS 81 Ca 0.00 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.64 1aj3 h LYS 81 Cb 0.00 -0.05 -0.03 0.00 -0.90 0.00 0.00 32.23 31.25 1aj3 h LYS 81 CO 0.00 0.13 -0.44 0.93 -2.00 0.00 0.00 179.45 178.08 1aj3 h GLU 82 N 0.21 -0.75 -1.01 0.07 4.39 -1.94 0.30 114.58 115.84 1aj3 h GLU 82 Ca 0.46 0.05 0.06 0.00 0.34 0.00 0.00 59.36 60.27 1aj3 h GLU 82 Cb 0.83 0.17 -0.07 0.00 -0.10 0.00 0.00 28.75 29.59 1aj3 h GLU 82 CO -0.60 -0.50 0.65 1.49 -1.16 0.00 0.00 179.01 178.89 1aj3 h GLU 83 N -0.78 1.16 -0.17 2.33 4.81 -1.74 -1.92 114.58 118.26 1aj3 h GLU 83 Ca -0.01 -0.07 0.04 0.00 -0.13 0.00 0.00 59.36 59.19 1aj3 h GLU 83 Cb 0.74 -0.26 -0.04 0.00 0.63 0.00 0.00 28.75 29.82 1aj3 h GLU 83 CO -0.15 0.76 -0.10 0.82 -0.73 0.00 0.00 179.01 179.61 1aj3 h ILE 84 N 1.19 0.69 -0.46 2.32 1.08 -0.25 -0.02 117.51 122.06 1aj3 h ILE 84 Ca 0.43 0.00 0.08 0.00 -0.39 0.00 0.00 64.86 64.99 1aj3 h ILE 84 Cb 0.15 0.69 -0.07 0.00 -3.07 0.00 0.00 36.82 34.53 1aj3 h ILE 84 CO -0.17 0.00 0.03 1.56 -0.69 0.00 0.00 178.15 178.88 1aj3 h GLN 85 N -0.10 0.14 -0.05 2.37 7.50 -0.19 0.36 115.11 125.14 1aj3 h GLN 85 Ca 0.10 -0.01 0.02 0.00 0.50 0.00 0.00 58.65 59.26 1aj3 h GLN 85 Cb 0.24 -0.03 -0.02 0.00 0.05 0.00 0.00 27.48 27.71 1aj3 h GLN 85 CO -0.23 0.09 -0.09 0.37 -1.50 0.00 0.00 178.83 177.48 1aj3 h GLN 86 N 0.15 -0.12 -0.33 1.46 -0.00 -0.92 -0.09 115.11 115.25 1aj3 h GLN 86 Ca 0.23 0.01 0.02 0.00 -0.00 0.00 0.00 58.65 58.91 1aj3 h GLN 86 Cb 0.33 0.03 -0.03 0.00 0.00 0.00 0.00 27.48 27.81 1aj3 h GLN 86 CO -0.35 -0.08 0.16 -0.09 0.00 0.00 0.00 178.83 178.46 1aj3 h ARG 87 N -0.13 0.32 -0.86 1.69 9.65 -0.21 -1.76 114.38 123.09 1aj3 h ARG 87 Ca 0.05 -0.02 0.06 0.00 -1.10 0.00 0.00 59.98 58.97 1aj3 h ARG 87 Cb 0.20 -0.07 -0.06 0.00 -1.39 0.00 0.00 29.97 28.64 1aj3 h ARG 87 CO -0.12 0.21 0.54 1.25 2.80 0.00 0.00 179.97 184.65 1aj3 h LEU 88 N 0.33 0.84 -1.35 3.80 5.85 0.03 0.33 115.31 125.15 1aj3 h LEU 88 Ca 0.14 0.02 -0.04 0.00 0.84 0.00 0.00 57.88 58.83 1aj3 h LEU 88 Cb 0.06 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 40.91 1aj3 h LEU 88 CO -0.10 0.54 -0.01 0.00 -0.34 0.00 0.00 178.44 178.53 1aj3 h ALA 89 N 1.40 1.47 -0.36 1.25 0.00 -0.44 -1.94 119.26 120.65 1aj3 h ALA 89 Ca 0.38 -0.18 -0.16 0.00 0.00 0.00 0.00 54.91 54.94 1aj3 h ALA 89 Cb 0.17 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1aj3 h ALA 89 CO -0.17 0.38 -0.42 0.37 0.00 0.00 0.00 179.25 179.41 1aj3 h GLN 90 N 0.40 0.91 0.07 0.00 4.15 -0.26 -2.82 115.11 117.56 1aj3 h GLN 90 Ca 0.09 -0.50 0.02 0.00 0.77 0.00 0.00 58.65 59.03 1aj3 h GLN 90 Cb 0.29 0.03 -0.04 0.00 0.21 0.00 0.00 27.48 27.97 1aj3 h GLN 90 CO 0.01 1.15 -0.26 0.35 -1.93 0.00 0.00 178.83 178.15 1aj3 h PHE 91 N 0.74 -0.70 0.03 3.99 3.04 -0.26 0.20 116.94 123.97 1aj3 h PHE 91 Ca 0.05 0.02 0.03 0.00 3.98 0.00 0.00 57.97 62.05 1aj3 h PHE 91 Cb 1.01 0.30 -0.04 0.00 2.56 0.00 0.00 35.95 39.78 1aj3 h PHE 91 CO 0.06 -0.36 -0.21 0.28 -2.02 0.00 0.00 178.31 176.07 1aj3 h VAL 92 N -0.44 0.52 -0.60 1.41 2.07 -1.42 0.47 116.25 118.26 1aj3 h VAL 92 Ca 0.04 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.60 1aj3 h VAL 92 Cb 0.49 0.52 -0.04 0.00 -1.52 0.00 0.00 31.29 30.73 1aj3 h VAL 92 CO -0.18 0.00 0.35 -0.78 0.02 0.00 0.00 177.57 176.98 1aj3 h ASP 93 N -0.34 0.54 -0.11 0.57 3.58 -1.25 0.48 116.42 119.90 1aj3 h ASP 93 Ca 0.05 0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.52 1aj3 h ASP 93 Cb 0.41 -0.10 -0.01 0.00 1.72 0.00 0.00 39.33 41.36 1aj3 h ASP 93 CO -0.17 0.37 0.07 0.45 -2.88 0.00 0.00 179.24 177.08 1aj3 h HIS 94 N 0.67 0.14 -0.20 0.28 3.86 -0.16 -0.83 115.15 118.91 1aj3 h HIS 94 Ca 0.25 0.00 -0.10 0.00 -1.16 0.00 0.00 60.37 59.36 1aj3 h HIS 94 Cb 0.09 -0.05 -0.01 0.00 1.06 0.00 0.00 27.41 28.50 1aj3 h HIS 94 CO -0.07 0.11 -0.31 2.35 0.86 0.00 0.00 177.93 180.87 1aj3 h TRP 95 N 0.13 0.47 -0.01 2.45 7.01 -0.58 -2.33 115.95 123.09 1aj3 h TRP 95 Ca 0.04 -0.11 0.01 0.00 2.11 0.00 0.00 58.89 60.94 1aj3 h TRP 95 Cb 0.01 -0.11 -0.01 0.00 -2.10 0.00 0.00 29.16 26.95 1aj3 h TRP 95 CO -0.06 0.68 -0.03 -0.22 -2.79 0.00 0.00 178.44 176.02 1aj3 h LYS 96 N 0.36 -0.05 -0.05 2.65 3.64 0.46 0.41 116.57 123.98 1aj3 h LYS 96 Ca 0.05 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.43 1aj3 h LYS 96 Cb 0.73 0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 32.56 1aj3 h LYS 96 CO 0.06 -0.04 0.03 1.49 -2.27 0.00 0.00 179.45 178.72 1aj3 h GLU 97 N -0.05 0.07 -0.82 1.90 4.57 -1.03 -1.02 114.58 118.20 1aj3 h GLU 97 Ca 0.02 -0.01 0.04 0.00 -1.18 0.00 0.00 59.36 58.23 1aj3 h GLU 97 Cb 0.08 -0.01 -0.05 0.00 -0.16 0.00 0.00 28.75 28.60 1aj3 h GLU 97 CO -0.04 0.08 0.52 -0.07 -1.18 0.00 0.00 179.01 178.32 1aj3 h LEU 98 N 0.04 0.84 -0.12 1.64 -0.00 -1.20 -0.78 115.31 115.73 1aj3 h LEU 98 Ca 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 57.88 57.90 1aj3 h LEU 98 Cb 0.03 -0.18 -0.01 0.00 -0.00 0.00 0.00 40.66 40.51 1aj3 h LEU 98 CO -0.00 0.57 0.07 0.11 -0.00 0.00 0.00 178.44 179.19 1aj3 h LYS 99 N 0.99 0.17 -0.03 1.13 1.79 0.16 0.15 116.57 120.93 1aj3 h LYS 99 Ca 0.34 -0.02 0.03 0.00 -2.18 0.00 0.00 60.65 58.81 1aj3 h LYS 99 Cb 0.06 -0.03 -0.03 0.00 -1.58 0.00 0.00 32.23 30.64 1aj3 h LYS 99 CO -0.13 0.17 -0.14 1.96 -1.08 0.00 0.00 179.45 180.23 1aj3 h GLN 100 N 0.12 -0.21 -0.41 3.15 4.20 -0.72 0.25 115.11 121.48 1aj3 h GLN 100 Ca 0.04 0.01 0.04 0.00 0.06 0.00 0.00 58.65 58.81 1aj3 h GLN 100 Cb 0.05 0.05 -0.04 0.00 0.30 0.00 0.00 27.48 27.84 1aj3 h GLN 100 CO -0.01 -0.14 0.18 1.25 -0.67 0.00 0.00 178.83 179.44 1aj3 h LEU 101 N -0.22 0.24 -0.65 1.46 6.46 -0.97 -2.07 115.31 119.56 1aj3 h LEU 101 Ca 0.06 0.03 0.07 0.00 -0.12 0.00 0.00 57.88 57.92 1aj3 h LEU 101 Cb 0.30 -0.01 -0.06 0.00 -0.73 0.00 0.00 40.66 40.16 1aj3 h LEU 101 CO -0.16 0.18 0.34 0.00 -0.62 0.00 0.00 178.44 178.18 1aj3 h ALA 102 N 1.24 0.88 -0.09 1.25 0.00 -0.19 -0.77 119.26 121.58 1aj3 h ALA 102 Ca 0.18 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.15 1aj3 h ALA 102 Cb 0.12 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 1aj3 h ALA 102 CO -0.15 -0.02 -0.05 0.00 0.00 0.00 0.00 179.25 179.02 1aj3 h ALA 103 N 1.37 0.03 -0.54 0.00 0.00 -0.31 0.10 119.26 119.91 1aj3 h ALA 103 Ca 0.31 0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.28 1aj3 h ALA 103 Cb 0.25 0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 1aj3 h ALA 103 CO -0.22 -0.52 0.33 0.00 0.00 0.00 0.00 179.25 178.85 1aj3 h ALA 104 N 1.03 0.70 -0.71 0.00 0.00 -0.90 -1.68 119.26 117.69 1aj3 h ALA 104 Ca 0.06 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 1aj3 h ALA 104 Cb 0.14 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1aj3 h ALA 104 CO -0.13 0.05 0.43 -0.09 0.00 0.00 0.00 179.25 179.51 1aj3 h ARG 105 N 0.66 0.97 -0.45 0.00 1.12 -0.75 -2.42 114.38 113.51 1aj3 h ARG 105 Ca 0.22 -0.09 -0.03 0.00 -1.11 0.00 0.00 59.98 58.97 1aj3 h ARG 105 Cb 0.01 -0.20 -0.02 0.00 -0.01 0.00 0.00 29.97 29.75 1aj3 h ARG 105 CO -0.09 0.69 0.16 0.78 -3.11 0.00 0.00 179.97 178.40 1aj3 h GLY 106 N 0.97 0.69 1.00 2.80 0.00 -0.28 -3.51 103.07 104.75 1aj3 h GLY 106 Ca 0.26 -0.34 0.00 0.00 0.00 0.00 0.00 47.33 47.24 1aj3 h GLY 106 CO -0.05 0.33 0.00 -1.06 0.00 0.00 0.00 176.54 175.76