#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 0.49 -0.58 -0.41 1.08 -2.05 -1.85 115.11 111.78 1aj3 h GLN 11 Ca 0.00 -0.03 0.12 0.00 -1.45 0.00 0.00 58.65 57.29 1aj3 h GLN 11 Cb 0.00 -0.11 -0.09 0.00 -0.05 0.00 0.00 27.48 27.23 1aj3 h GLN 11 CO 0.00 0.32 0.03 0.35 -0.95 0.00 0.00 178.83 178.58 1aj3 h PHE 12 N 0.50 0.01 -0.38 2.96 3.57 -2.03 0.28 116.94 121.85 1aj3 h PHE 12 Ca 0.24 0.04 0.06 0.00 3.53 0.00 0.00 57.97 61.84 1aj3 h PHE 12 Cb 0.17 0.09 -0.05 0.00 2.79 0.00 0.00 35.95 38.95 1aj3 h PHE 12 CO -0.11 -0.13 0.07 0.35 -2.23 0.00 0.00 178.31 176.27 1aj3 h PHE 13 N 0.14 0.12 -0.11 0.41 3.04 -1.80 0.37 116.94 119.12 1aj3 h PHE 13 Ca 0.30 0.02 0.03 0.00 3.98 0.00 0.00 57.97 62.30 1aj3 h PHE 13 Cb 0.48 0.00 -0.03 0.00 2.56 0.00 0.00 35.95 38.96 1aj3 h PHE 13 CO -0.33 0.02 -0.05 -0.09 -2.02 0.00 0.00 178.31 175.84 1aj3 h ARG 14 N 0.20 -0.04 -0.36 1.11 1.12 -0.39 -0.41 114.38 115.61 1aj3 h ARG 14 Ca 0.18 0.00 0.07 0.00 -1.11 0.00 0.00 59.98 59.13 1aj3 h ARG 14 Cb 0.21 0.01 -0.07 0.00 -0.01 0.00 0.00 29.97 30.11 1aj3 h ARG 14 CO -0.24 -0.03 -0.12 -0.44 -3.11 0.00 0.00 179.97 176.04 1aj3 h ASP 15 N -0.04 -0.42 0.19 -3.80 3.32 0.18 0.41 116.42 116.26 1aj3 h ASP 15 Ca 0.06 0.12 0.01 0.00 0.02 0.00 0.00 57.03 57.24 1aj3 h ASP 15 Cb 0.13 0.26 -0.04 0.00 0.22 0.00 0.00 39.33 39.90 1aj3 h ASP 15 CO -0.13 -0.15 -0.35 -0.03 -1.72 0.00 0.00 179.24 176.85 1aj3 h MET 16 N -0.04 -0.61 -0.91 3.56 4.05 -0.43 -0.72 114.93 119.83 1aj3 h MET 16 Ca 0.18 0.04 0.08 0.00 -0.28 0.00 0.00 59.70 59.72 1aj3 h MET 16 Cb 0.31 0.14 -0.07 0.00 -0.80 0.00 0.00 31.60 31.18 1aj3 h MET 16 CO -0.39 -0.40 0.57 -0.44 0.23 0.00 0.00 176.91 176.47 1aj3 h ASP 17 N -0.63 0.87 -0.53 1.39 3.32 -0.56 -1.34 116.42 118.94 1aj3 h ASP 17 Ca 0.01 0.03 0.08 0.00 0.02 0.00 0.00 57.03 57.16 1aj3 h ASP 17 Cb 0.63 -0.16 -0.06 0.00 0.22 0.00 0.00 39.33 39.96 1aj3 h ASP 17 CO -0.16 0.53 0.19 0.44 -1.72 0.00 0.00 179.24 178.52 1aj3 h ASP 18 N 1.00 0.18 0.74 6.45 5.19 0.53 0.10 116.42 130.61 1aj3 h ASP 18 Ca 0.41 0.07 -0.03 0.00 -0.62 0.00 0.00 57.03 56.86 1aj3 h ASP 18 Cb 0.25 0.05 -0.01 0.00 0.18 0.00 0.00 39.33 39.81 1aj3 h ASP 18 CO -0.20 0.13 -0.49 -0.33 -3.12 0.00 0.00 179.24 175.23 1aj3 h GLU 19 N 0.37 -1.12 -0.85 3.56 5.08 -0.04 -2.08 114.58 119.50 1aj3 h GLU 19 Ca 0.26 0.08 0.22 0.00 -1.00 0.00 0.00 59.36 58.91 1aj3 h GLU 19 Cb 0.29 0.25 -0.14 0.00 0.50 0.00 0.00 28.75 29.66 1aj3 h GLU 19 CO -0.27 -0.75 0.17 1.49 -1.00 0.00 0.00 179.01 178.66 1aj3 h GLU 20 N -1.16 0.18 -0.68 2.33 4.57 -1.01 0.43 114.58 119.23 1aj3 h GLU 20 Ca -0.10 -0.01 0.15 0.00 -1.18 0.00 0.00 59.36 58.22 1aj3 h GLU 20 Cb 0.94 -0.04 -0.11 0.00 -0.16 0.00 0.00 28.75 29.38 1aj3 h GLU 20 CO 0.07 0.12 0.04 1.03 -1.18 0.00 0.00 179.01 179.09 1aj3 h SER 21 N 0.18 -0.22 -0.84 1.04 0.87 -0.15 -0.68 113.55 113.74 1aj3 h SER 21 Ca 0.51 0.16 0.21 0.00 -1.23 0.00 0.00 61.79 61.45 1aj3 h SER 21 Cb 1.00 0.27 -0.14 0.00 -0.44 0.00 0.00 62.40 63.09 1aj3 h SER 21 CO -0.66 -0.11 0.16 -0.25 -0.53 0.00 0.00 176.83 175.43 1aj3 h TRP 22 N 0.15 0.21 -0.02 2.24 7.01 0.46 0.23 115.95 126.24 1aj3 h TRP 22 Ca 0.37 0.05 0.03 0.00 2.11 0.00 0.00 58.89 61.45 1aj3 h TRP 22 Cb 0.61 0.04 -0.04 0.00 -2.10 0.00 0.00 29.16 27.67 1aj3 h TRP 22 CO -0.36 -0.22 -0.24 0.82 -2.79 0.00 0.00 178.44 175.65 1aj3 h ILE 23 N 0.17 0.44 -0.40 2.65 2.04 -1.13 0.38 117.51 121.66 1aj3 h ILE 23 Ca 0.51 0.00 0.06 0.00 1.00 0.00 0.00 64.86 66.43 1aj3 h ILE 23 Cb 0.98 0.44 -0.05 0.00 -0.74 0.00 0.00 36.82 37.45 1aj3 h ILE 23 CO -0.66 0.00 0.10 0.50 0.00 0.00 0.00 178.15 178.09 1aj3 h LYS 24 N -0.37 0.23 -0.58 2.37 3.64 -1.00 0.40 116.57 121.26 1aj3 h LYS 24 Ca 0.07 -0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 59.39 1aj3 h LYS 24 Cb 0.46 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 32.20 1aj3 h LYS 24 CO -0.23 0.15 0.21 0.93 -2.27 0.00 0.00 179.45 178.24 1aj3 h GLU 25 N 0.24 0.86 0.04 1.90 3.07 -0.74 -2.71 114.58 117.23 1aj3 h GLU 25 Ca 0.19 -0.14 -0.00 0.00 -0.50 0.00 0.00 59.36 58.91 1aj3 h GLU 25 Cb 0.22 -0.14 0.00 0.00 -0.84 0.00 0.00 28.75 27.98 1aj3 h GLU 25 CO -0.23 0.72 -0.02 -0.22 -1.40 0.00 0.00 179.01 177.86 1aj3 h LYS 26 N 0.84 -0.05 -0.74 2.33 3.11 0.75 -0.33 116.57 122.48 1aj3 h LYS 26 Ca 0.20 0.00 0.17 0.00 -2.81 0.00 0.00 60.65 58.21 1aj3 h LYS 26 Cb 0.20 0.01 -0.13 0.00 -1.00 0.00 0.00 32.23 31.31 1aj3 h LYS 26 CO -0.01 0.17 -0.01 -0.22 -2.81 0.00 0.00 179.45 176.56 1aj3 h LYS 27 N -0.26 0.09 -0.60 1.90 3.11 -0.70 0.45 116.57 120.55 1aj3 h LYS 27 Ca -0.01 -0.01 -0.04 0.00 -2.81 0.00 0.00 60.65 57.79 1aj3 h LYS 27 Cb 0.24 -0.02 -0.03 0.00 -1.00 0.00 0.00 32.23 31.42 1aj3 h LYS 27 CO 0.01 0.06 0.21 1.25 -2.81 0.00 0.00 179.45 178.17 1aj3 h LEU 28 N 0.09 0.86 -1.26 5.20 6.46 -1.26 -2.63 115.31 122.77 1aj3 h LEU 28 Ca 0.40 -0.19 0.06 0.00 -0.12 0.00 0.00 57.88 58.03 1aj3 h LEU 28 Cb 0.70 -0.22 -0.05 0.00 -0.73 0.00 0.00 40.66 40.35 1aj3 h LEU 28 CO -0.66 0.83 0.53 0.25 -0.62 0.00 0.00 178.44 178.76 1aj3 h LEU 29 N 0.85 0.79 -1.00 2.25 6.46 0.15 -1.61 115.31 123.21 1aj3 h LEU 29 Ca 0.20 0.00 0.10 0.00 -0.12 0.00 0.00 57.88 58.06 1aj3 h LEU 29 Cb 0.26 -0.17 -0.08 0.00 -0.73 0.00 0.00 40.66 39.94 1aj3 h LEU 29 CO -0.01 0.51 0.63 0.58 -0.62 0.00 0.00 178.44 179.53 1aj3 h VAL 30 N 0.90 0.97 0.00 1.05 2.07 -0.39 0.42 116.25 121.27 1aj3 h VAL 30 Ca 0.35 -0.36 -0.07 0.00 0.82 0.00 0.00 66.70 67.44 1aj3 h VAL 30 Cb 0.21 -0.16 -0.01 0.00 -1.52 0.00 0.00 31.29 29.81 1aj3 h VAL 30 CO -0.12 0.19 -0.33 0.77 0.02 0.00 0.00 177.57 178.10 1aj3 h SER 31 N 1.04 0.00 0.07 0.57 4.64 -1.33 -3.26 113.55 115.29 1aj3 h SER 31 Ca 0.47 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 61.64 1aj3 h SER 31 Cb 0.39 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.50 1aj3 h SER 31 CO -0.24 0.33 -0.66 0.77 -0.87 0.00 0.00 176.83 176.16 1aj3 h SER 32 N 0.00 0.46 -0.07 4.97 4.64 -0.67 -3.48 113.55 119.41 1aj3 h SER 32 Ca -0.00 -0.86 -0.03 0.00 -0.47 0.00 0.00 61.79 60.42 1aj3 h SER 32 Cb 0.96 -0.15 -0.01 0.00 -0.31 0.00 0.00 62.40 62.90 1aj3 h SER 32 CO 0.04 1.28 -0.03 -0.62 -0.87 0.00 0.00 176.83 176.64 1aj3 n GLU 33 N -4.20 -0.31 -1.30 4.77 -0.58 -0.13 -4.72 120.64 114.17 1aj3 n GLU 33 Ca -0.12 0.29 0.00 0.00 -0.42 0.00 0.00 57.16 56.91 1aj3 n GLU 33 Cb 0.73 -3.70 0.00 0.00 -0.57 0.00 0.00 31.44 27.90 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 0.42 -7.12 -0.34 1.62 5.75 -1.26 -4.71 116.55 110.91 1aj3 n ASP 34 Ca -0.01 0.93 0.22 0.00 -0.01 0.00 0.00 54.79 55.91 1aj3 n ASP 34 Cb 0.10 -3.19 0.44 0.00 -1.03 0.00 0.00 41.12 37.44 1aj3 n ASP 34 CO 0.00 0.00 0.00 0.10 -0.11 0.00 0.00 177.20 177.19 1aj3 h TYR 35 N 2.13 0.95 0.00 2.11 -0.00 -1.99 -3.41 116.97 116.76 1aj3 h TYR 35 Ca 0.00 0.04 0.00 0.00 0.00 0.00 0.00 58.73 58.77 1aj3 h TYR 35 Cb 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 36.73 36.47 1aj3 h TYR 35 CO 0.00 -0.10 0.00 0.41 -0.00 0.00 0.00 178.16 178.47 1aj3 n GLY 36 N -1.30 0.00 3.27 0.10 0.00 -1.26 -0.66 105.19 105.34 1aj3 n GLY 36 Ca 0.30 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.24 1aj3 n GLY 36 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1aj3 n ARG 37 N 0.00 -0.95 -0.23 1.61 0.00 -1.26 -4.70 116.66 111.14 1aj3 n ARG 37 Ca 0.00 -0.17 0.06 0.00 -0.00 0.00 0.00 57.85 57.74 1aj3 n ARG 37 Cb 0.00 -0.29 0.12 0.00 0.00 0.00 0.00 32.46 32.29 1aj3 n ARG 37 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.63 174.16 1aj3 n ASP 38 N -0.05 -0.18 -0.19 6.15 2.03 0.17 -0.84 116.55 123.63 1aj3 n ASP 38 Ca -0.05 1.09 0.14 0.00 0.52 0.00 0.00 54.79 56.49 1aj3 n ASP 38 Cb 0.13 -0.35 0.26 0.00 -0.72 0.00 0.00 41.12 40.44 1aj3 n ASP 38 CO 0.00 0.00 0.00 -0.11 -1.92 0.00 0.00 177.20 175.17 1aj3 n LEU 39 N -4.98 0.07 -3.61 -2.67 0.00 -1.26 -1.01 117.00 103.54 1aj3 n LEU 39 Ca 0.12 0.98 -0.41 0.00 0.00 0.00 0.00 56.01 56.70 1aj3 n LEU 39 Cb 0.37 -0.42 -0.01 0.00 0.00 0.00 0.00 43.42 43.37 1aj3 n LEU 39 CO -0.07 -1.05 2.57 1.07 0.00 0.00 0.00 177.39 179.91 1aj3 n THR 40 N -4.53 4.38 -0.31 1.96 5.66 -0.02 -4.81 114.28 116.62 1aj3 n THR 40 Ca 0.18 -3.66 0.12 0.00 -3.05 0.00 0.00 64.05 57.64 1aj3 n THR 40 Cb 0.60 -2.40 0.24 0.00 -1.55 0.00 0.00 70.33 67.22 1aj3 n THR 40 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1aj3 n GLY 41 N 2.98 -1.27 0.51 1.09 0.00 -0.18 -0.03 105.19 108.28 1aj3 n GLY 41 Ca 0.57 0.89 -0.18 0.00 0.00 0.00 0.00 46.02 47.30 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 0.00 0.00 1.61 3.04 -1.87 0.13 116.25 119.16 1aj3 h VAL 42 Ca 0.52 0.00 -0.02 0.00 -1.01 0.00 0.00 66.70 66.19 1aj3 h VAL 42 Cb 1.04 0.00 -0.00 0.00 -2.01 0.00 0.00 31.29 30.31 1aj3 h VAL 42 CO -0.86 0.00 -0.09 -0.61 -1.01 0.00 0.00 177.57 175.00 1aj3 h GLN 43 N -1.04 0.00 -0.28 4.17 5.75 -1.54 -2.30 115.11 119.86 1aj3 h GLN 43 Ca -0.07 0.00 -0.07 0.00 -0.15 0.00 0.00 58.65 58.36 1aj3 h GLN 43 Cb 0.89 0.00 -0.01 0.00 1.07 0.00 0.00 27.48 29.43 1aj3 h GLN 43 CO -0.04 0.09 -0.11 -0.97 -2.65 0.00 0.00 178.83 175.15 1aj3 h ASN 44 N 0.00 0.59 0.41 -0.69 -1.24 0.44 -1.89 115.58 113.20 1aj3 h ASN 44 Ca -0.00 -0.39 -0.02 0.00 0.71 0.00 0.00 56.30 56.60 1aj3 h ASN 44 Cb 0.31 -0.16 0.00 0.00 0.73 0.00 0.00 38.32 39.20 1aj3 h ASN 44 CO 0.01 0.85 -0.20 0.25 -1.29 0.00 0.00 177.43 177.05 1aj3 h LEU 45 N 0.33 -0.47 -0.89 0.34 5.85 -0.22 -0.39 115.31 119.85 1aj3 h LEU 45 Ca 0.07 -0.02 0.18 0.00 0.84 0.00 0.00 57.88 58.94 1aj3 h LEU 45 Cb 0.62 0.12 -0.10 0.00 0.37 0.00 0.00 40.66 41.66 1aj3 h LEU 45 CO 0.04 -0.28 0.46 0.03 -0.34 0.00 0.00 178.44 178.35 1aj3 h ARG 46 N -0.63 0.58 -0.36 1.25 3.08 -1.50 0.13 114.38 116.92 1aj3 h ARG 46 Ca -0.06 -0.03 -0.06 0.00 0.07 0.00 0.00 59.98 59.90 1aj3 h ARG 46 Cb 0.46 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 30.37 1aj3 h ARG 46 CO 0.09 0.38 -0.00 -0.22 -1.07 0.00 0.00 179.97 179.15 1aj3 h LYS 47 N 0.60 0.64 -0.76 0.04 3.64 -1.06 -2.06 116.57 117.61 1aj3 h LYS 47 Ca 0.51 -0.21 0.00 0.00 -1.27 0.00 0.00 60.65 59.69 1aj3 h LYS 47 Cb 0.82 -0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 32.54 1aj3 h LYS 47 CO -0.41 0.75 0.49 -0.22 -2.27 0.00 0.00 179.45 177.79 1aj3 h LYS 48 N 0.46 1.02 0.50 1.90 3.11 0.64 0.06 116.57 124.27 1aj3 h LYS 48 Ca 0.10 -0.08 -0.02 0.00 -2.81 0.00 0.00 60.65 57.84 1aj3 h LYS 48 Cb 0.47 -0.22 -0.00 0.00 -1.00 0.00 0.00 32.23 31.47 1aj3 h LYS 48 CO 0.02 0.70 -0.28 1.25 -2.81 0.00 0.00 179.45 178.33 1aj3 h HIS 49 N 1.04 -0.73 -0.80 1.91 2.76 -0.68 -0.38 115.15 118.27 1aj3 h HIS 49 Ca 0.28 -0.01 0.06 0.00 -2.20 0.00 0.00 60.37 58.50 1aj3 h HIS 49 Cb -0.08 0.25 -0.05 0.00 1.55 0.00 0.00 27.41 29.08 1aj3 h HIS 49 CO -0.01 -0.44 0.52 0.87 -1.30 0.00 0.00 177.93 177.57 1aj3 h LYS 50 N -0.73 0.86 -0.15 5.26 1.79 -1.18 -1.59 116.57 120.83 1aj3 h LYS 50 Ca -0.06 -0.05 -0.00 0.00 -2.18 0.00 0.00 60.65 58.35 1aj3 h LYS 50 Cb 0.58 -0.19 -0.01 0.00 -1.58 0.00 0.00 32.23 31.03 1aj3 h LYS 50 CO 0.08 0.57 0.09 -0.09 -1.08 0.00 0.00 179.45 179.02 1aj3 h ARG 51 N 0.89 0.21 0.12 3.15 2.43 -0.57 -0.68 114.38 119.93 1aj3 h ARG 51 Ca 0.34 -0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.50 1aj3 h ARG 51 Cb 0.21 -0.04 -0.03 0.00 -0.42 0.00 0.00 29.97 29.69 1aj3 h ARG 51 CO -0.12 0.21 -0.21 -0.07 -1.51 0.00 0.00 179.97 178.28 1aj3 h LEU 52 N 0.16 -0.58 -0.39 3.80 3.38 -0.24 0.23 115.31 121.66 1aj3 h LEU 52 Ca 0.05 0.07 0.07 0.00 0.09 0.00 0.00 57.88 58.16 1aj3 h LEU 52 Cb 0.06 0.22 -0.06 0.00 0.09 0.00 0.00 40.66 40.96 1aj3 h LEU 52 CO -0.01 -0.29 0.01 -0.33 0.09 0.00 0.00 178.44 177.91 1aj3 h GLU 53 N -0.40 0.12 -0.80 1.13 3.07 -1.19 0.14 114.58 116.66 1aj3 h GLU 53 Ca 0.02 -0.01 -0.01 0.00 -0.50 0.00 0.00 59.36 58.87 1aj3 h GLU 53 Cb 0.41 -0.03 -0.04 0.00 -0.84 0.00 0.00 28.75 28.26 1aj3 h GLU 53 CO -0.11 0.08 0.46 0.00 -1.40 0.00 0.00 179.01 178.04 1aj3 h ALA 54 N 1.34 1.02 0.49 3.43 0.00 -0.76 -1.90 119.26 122.88 1aj3 h ALA 54 Ca 0.19 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 1aj3 h ALA 54 Cb 0.27 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1aj3 h ALA 54 CO -0.31 0.50 -0.26 0.93 0.00 0.00 0.00 179.25 180.11 1aj3 h GLU 55 N 1.10 -0.67 -0.90 0.00 5.08 0.55 -0.68 114.58 119.05 1aj3 h GLU 55 Ca 0.28 0.05 0.15 0.00 -1.00 0.00 0.00 59.36 58.84 1aj3 h GLU 55 Cb -0.01 0.15 -0.10 0.00 0.50 0.00 0.00 28.75 29.29 1aj3 h GLU 55 CO -0.05 -0.45 0.50 -0.07 -1.00 0.00 0.00 179.01 177.95 1aj3 h LEU 56 N -0.69 0.65 0.10 1.33 3.38 -0.57 0.19 115.31 119.69 1aj3 h LEU 56 Ca -0.06 0.09 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 1aj3 h LEU 56 Cb 0.55 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.27 1aj3 h LEU 56 CO 0.09 0.27 -0.05 0.00 0.09 0.00 0.00 178.44 178.85 1aj3 h ALA 57 N 1.57 -0.13 0.00 1.53 0.00 -1.06 -2.66 119.26 118.52 1aj3 h ALA 57 Ca 0.49 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 55.25 1aj3 h ALA 57 Cb 0.68 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.52 1aj3 h ALA 57 CO -0.35 -0.47 -0.16 0.00 0.00 0.00 0.00 179.25 178.28 1aj3 h ALA 58 N 0.54 1.58 -0.13 0.00 0.00 -0.31 -2.93 119.26 118.01 1aj3 h ALA 58 Ca -0.01 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.71 1aj3 h ALA 58 Cb 0.29 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1aj3 h ALA 58 CO 0.02 0.20 -0.08 0.45 0.00 0.00 0.00 179.25 179.84 1aj3 h HIS 59 N 0.00 0.33 -0.76 0.00 -0.00 -0.49 -3.29 115.15 110.94 1aj3 h HIS 59 Ca -0.00 -0.09 0.07 0.00 -0.00 0.00 0.00 60.37 60.35 1aj3 h HIS 59 Cb 0.31 -0.07 -0.09 0.00 -0.00 0.00 0.00 27.41 27.55 1aj3 h HIS 59 CO 0.00 0.64 -0.45 -1.91 -0.00 0.00 0.00 177.93 176.21 1aj3 n GLU 60 N -4.65 -0.33 -0.31 2.45 4.07 -1.02 0.12 120.64 120.96 1aj3 n GLU 60 Ca -0.06 1.33 0.11 0.00 -0.06 0.00 0.00 57.16 58.48 1aj3 n GLU 60 Cb 0.30 -1.96 0.24 0.00 -0.06 0.00 0.00 31.44 29.96 1aj3 n GLU 60 CO 0.00 0.00 0.00 -1.35 -0.06 0.00 0.00 177.13 175.72 1aj3 h PRO 61 N 0.00 0.05 0.00 5.31 0.11 -1.69 0.44 132.00 136.22 1aj3 h PRO 61 Ca 0.12 -0.00 -0.07 0.00 0.11 0.00 0.00 66.00 66.15 1aj3 h PRO 61 Cb 0.31 -0.01 -0.01 0.00 0.11 0.00 0.00 31.00 31.40 1aj3 h PRO 61 CO -0.71 0.03 -0.36 0.00 -0.21 0.00 0.00 178.00 176.76 1aj3 h ALA 62 N 1.89 0.78 -0.04 -0.75 0.00 -0.30 -2.45 119.26 118.38 1aj3 h ALA 62 Ca 0.53 -0.32 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 1aj3 h ALA 62 Cb 1.03 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.77 1aj3 h ALA 62 CO -0.83 0.45 -0.14 0.82 0.00 0.00 0.00 179.25 179.55 1aj3 h ILE 63 N 0.00 1.46 -0.59 0.00 1.08 0.52 -2.93 117.51 117.05 1aj3 h ILE 63 Ca -0.00 -1.56 -0.03 0.00 -0.39 0.00 0.00 64.86 62.88 1aj3 h ILE 63 Cb 1.25 2.38 -0.03 0.00 -3.07 0.00 0.00 36.82 37.35 1aj3 h ILE 63 CO 0.05 0.43 0.24 -0.61 -0.69 0.00 0.00 178.15 177.57 1aj3 h GLN 64 N -0.39 0.88 -0.75 2.37 5.75 -0.82 -2.75 115.11 119.40 1aj3 h GLN 64 Ca -0.01 -0.16 0.16 0.00 -0.15 0.00 0.00 58.65 58.50 1aj3 h GLN 64 Cb 0.76 -0.14 -0.14 0.00 1.07 0.00 0.00 27.48 29.03 1aj3 h GLN 64 CO 0.03 0.75 -0.11 0.78 -2.65 0.00 0.00 178.83 177.62 1aj3 h GLY 65 N 0.82 0.66 0.60 2.39 0.00 -1.41 0.37 103.07 106.49 1aj3 h GLY 65 Ca 0.20 0.19 0.03 0.00 0.00 0.00 0.00 47.33 47.75 1aj3 h GLY 65 CO -0.02 -0.29 -0.13 -0.24 0.00 0.00 0.00 176.54 175.86 1aj3 h VAL 66 N 0.04 0.65 -0.12 4.60 3.04 -1.30 0.62 116.25 123.79 1aj3 h VAL 66 Ca 0.38 0.00 0.04 0.00 -1.01 0.00 0.00 66.70 66.11 1aj3 h VAL 66 Cb 0.63 0.65 -0.04 0.00 -2.01 0.00 0.00 31.29 30.52 1aj3 h VAL 66 CO -0.73 0.00 -0.12 0.25 -1.01 0.00 0.00 177.57 175.96 1aj3 h LEU 67 N -0.20 -0.36 -0.45 3.16 7.12 -0.93 0.18 115.31 123.83 1aj3 h LEU 67 Ca 0.07 0.07 0.09 0.00 0.13 0.00 0.00 57.88 58.24 1aj3 h LEU 67 Cb 0.29 0.18 -0.10 0.00 -0.53 0.00 0.00 40.66 40.50 1aj3 h LEU 67 CO -0.17 -0.16 -0.22 -0.78 -0.13 0.00 0.00 178.44 176.98 1aj3 h ASP 68 N -0.14 -0.76 -0.08 1.25 3.58 0.18 0.17 116.42 120.61 1aj3 h ASP 68 Ca 0.08 0.17 0.00 0.00 0.42 0.00 0.00 57.03 57.71 1aj3 h ASP 68 Cb 0.26 0.41 -0.00 0.00 1.72 0.00 0.00 39.33 41.71 1aj3 h ASP 68 CO -0.20 -0.25 0.05 0.74 -2.88 0.00 0.00 179.24 176.70 1aj3 h THR 69 N -0.13 1.04 -1.01 2.25 2.02 -0.34 -1.72 112.91 115.02 1aj3 h THR 69 Ca 0.21 -0.09 0.23 0.00 0.77 0.00 0.00 66.41 67.54 1aj3 h THR 69 Cb 0.46 0.95 -0.11 0.00 -1.74 0.00 0.00 68.15 67.71 1aj3 h THR 69 CO -0.53 0.03 0.61 1.23 0.37 0.00 0.00 175.52 177.23 1aj3 h GLY 70 N 0.10 1.74 0.97 2.16 0.00 0.73 0.48 103.07 109.24 1aj3 h GLY 70 Ca 0.03 -0.31 -0.02 0.00 0.00 0.00 0.00 47.33 47.03 1aj3 h GLY 70 CO -0.01 -0.17 0.22 1.70 0.00 0.00 0.00 176.54 178.29 1aj3 h LYS 71 N 0.60 0.70 -0.84 4.80 3.11 0.12 0.14 116.57 125.21 1aj3 h LYS 71 Ca 0.61 -0.11 0.03 0.00 -2.81 0.00 0.00 60.65 58.37 1aj3 h LYS 71 Cb 1.18 -0.12 -0.05 0.00 -1.00 0.00 0.00 32.23 32.24 1aj3 h LYS 71 CO -0.41 0.60 0.55 0.87 -2.81 0.00 0.00 179.45 178.25 1aj3 h LYS 72 N 0.64 1.03 -0.55 1.90 1.57 0.54 -0.25 116.57 121.46 1aj3 h LYS 72 Ca 0.17 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.84 1aj3 h LYS 72 Cb 0.14 -0.23 -0.02 0.00 0.08 0.00 0.00 32.23 32.19 1aj3 h LYS 72 CO -0.02 0.68 0.18 1.25 -0.57 0.00 0.00 179.45 180.98 1aj3 h LEU 73 N 1.06 0.78 -0.83 2.94 6.46 0.16 -2.97 115.31 122.92 1aj3 h LEU 73 Ca 0.32 -0.20 -0.07 0.00 -0.12 0.00 0.00 57.88 57.82 1aj3 h LEU 73 Cb -0.01 -0.20 -0.03 0.00 -0.73 0.00 0.00 40.66 39.68 1aj3 h LEU 73 CO -0.09 0.77 0.14 -1.28 -0.62 0.00 0.00 178.44 177.36 1aj3 h SER 74 N 0.75 0.96 -0.88 1.25 0.87 0.62 -1.97 113.55 115.15 1aj3 h SER 74 Ca 0.18 -0.20 0.08 0.00 -1.23 0.00 0.00 61.79 60.62 1aj3 h SER 74 Cb 0.26 -0.25 -0.11 0.00 -0.44 0.00 0.00 62.40 61.86 1aj3 h SER 74 CO -0.01 0.94 -0.52 0.47 -0.53 0.00 0.00 176.83 177.18 1aj3 n ASP 75 N -4.24 -0.93 0.11 6.23 8.00 -0.24 -1.54 116.55 123.94 1aj3 n ASP 75 Ca 0.05 1.65 -0.20 0.00 0.71 0.00 0.00 54.79 57.00 1aj3 n ASP 75 Cb 0.26 -0.24 -0.15 0.00 -0.02 0.00 0.00 41.12 40.97 1aj3 n ASP 75 CO 0.00 0.00 0.00 -2.24 -0.39 0.00 0.00 177.20 174.57 1aj3 h ASP 76 N 0.00 0.59 0.00 -2.24 3.04 -1.70 -3.37 116.42 112.74 1aj3 h ASP 76 Ca 0.14 -0.66 -0.67 0.00 -3.24 0.00 0.00 57.03 52.59 1aj3 h ASP 76 Cb 0.36 -0.19 -0.01 0.00 -1.04 0.00 0.00 39.33 38.45 1aj3 h ASP 76 CO -0.83 1.53 3.00 0.59 -2.04 0.00 0.00 179.24 181.48 1aj3 n ASN 77 N -3.59 4.18 0.00 4.15 5.03 -0.59 -4.75 115.26 119.69 1aj3 n ASN 77 Ca -0.14 -2.74 0.00 0.00 0.87 0.00 0.00 54.58 52.57 1aj3 n ASN 77 Cb 1.06 -1.48 0.00 0.00 -1.02 0.00 0.00 39.78 38.34 1aj3 n ASN 77 CO 0.00 0.00 0.00 0.35 -1.83 0.00 0.00 177.26 175.78 1aj3 n THR 78 N 5.09 0.00 -3.34 3.41 -2.24 -1.18 -3.87 114.28 112.15 1aj3 n THR 78 Ca 0.54 1.31 -0.40 0.00 -2.27 0.00 0.00 64.05 63.23 1aj3 n THR 78 Cb 0.36 -2.26 -0.09 0.00 -2.10 0.00 0.00 70.33 66.25 1aj3 n THR 78 CO 0.00 0.00 0.00 0.27 -0.57 0.00 0.00 175.07 174.77 1aj3 s ILE 79 N -2.22 5.13 0.00 2.28 -4.36 -1.26 -4.15 121.20 116.61 1aj3 s ILE 79 Ca 0.00 0.55 0.00 0.00 -0.26 0.00 0.00 60.65 60.94 1aj3 s ILE 79 Cb 0.00 -3.78 0.00 0.00 1.25 0.00 0.00 42.46 39.93 1aj3 s ILE 79 CO 0.00 0.06 0.00 0.61 0.24 0.00 0.00 174.94 175.85 1aj3 n GLY 80 N 4.67 1.75 0.35 6.27 0.00 -1.26 -4.96 105.19 112.01 1aj3 n GLY 80 Ca -0.07 -0.28 0.17 0.00 0.00 0.00 0.00 46.02 45.83 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 0.00 -1.00 1.61 2.10 -1.72 -2.85 116.57 114.71 1aj3 h LYS 81 Ca 0.00 0.00 0.31 0.00 -2.00 0.00 0.00 60.65 58.96 1aj3 h LYS 81 Cb 0.00 0.00 -0.18 0.00 -0.90 0.00 0.00 32.23 31.15 1aj3 h LYS 81 CO 0.00 0.00 0.15 0.39 -2.00 0.00 0.00 179.45 177.99 1aj3 n GLU 82 N -3.08 -0.07 0.12 0.07 -0.58 -1.26 0.28 120.64 116.11 1aj3 n GLU 82 Ca -0.00 1.46 -0.13 0.00 -0.42 0.00 0.00 57.16 58.07 1aj3 n GLU 82 Cb 0.41 -2.40 -0.06 0.00 -0.57 0.00 0.00 31.44 28.82 1aj3 n GLU 82 CO 0.00 0.00 0.00 1.49 -0.48 0.00 0.00 177.13 178.14 1aj3 h GLU 83 N 0.00 -0.33 -0.54 3.49 4.57 -1.94 -0.06 114.58 119.77 1aj3 h GLU 83 Ca 0.66 0.02 0.05 0.00 -1.18 0.00 0.00 59.36 58.92 1aj3 h GLU 83 Cb 1.49 0.07 -0.05 0.00 -0.16 0.00 0.00 28.75 30.11 1aj3 h GLU 83 CO -0.90 -0.22 0.27 0.82 -1.18 0.00 0.00 179.01 177.80 1aj3 h ILE 84 N -0.34 0.94 -0.43 2.32 2.04 -0.39 -0.70 117.51 120.94 1aj3 h ILE 84 Ca 0.01 -0.18 0.06 0.00 1.00 0.00 0.00 64.86 65.76 1aj3 h ILE 84 Cb 0.34 0.38 -0.06 0.00 -0.74 0.00 0.00 36.82 36.74 1aj3 h ILE 84 CO -0.06 0.09 0.10 1.56 0.00 0.00 0.00 178.15 179.84 1aj3 h GLN 85 N 0.52 0.23 -0.13 2.37 7.50 -0.48 0.27 115.11 125.39 1aj3 h GLN 85 Ca 0.24 -0.01 0.02 0.00 0.50 0.00 0.00 58.65 59.40 1aj3 h GLN 85 Cb 0.17 -0.05 -0.02 0.00 0.05 0.00 0.00 27.48 27.62 1aj3 h GLN 85 CO -0.18 0.15 -0.00 0.37 -1.50 0.00 0.00 178.83 177.68 1aj3 h GLN 86 N 0.24 0.04 -0.02 1.46 -0.00 -0.25 0.24 115.11 116.82 1aj3 h GLN 86 Ca 0.21 -0.00 0.02 0.00 -0.00 0.00 0.00 58.65 58.87 1aj3 h GLN 86 Cb 0.24 -0.01 -0.02 0.00 0.00 0.00 0.00 27.48 27.69 1aj3 h GLN 86 CO -0.26 0.03 -0.09 -0.09 0.00 0.00 0.00 178.83 178.42 1aj3 h ARG 87 N 0.04 -0.15 -0.89 1.69 2.43 -0.36 -0.60 114.38 116.55 1aj3 h ARG 87 Ca 0.06 0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.23 1aj3 h ARG 87 Cb 0.07 0.03 -0.04 0.00 -0.42 0.00 0.00 29.97 29.61 1aj3 h ARG 87 CO -0.10 -0.10 0.52 1.25 -1.51 0.00 0.00 179.97 180.03 1aj3 h LEU 88 N -0.15 1.09 -1.53 3.80 6.46 -0.26 -1.51 115.31 123.22 1aj3 h LEU 88 Ca 0.04 -0.08 -0.03 0.00 -0.12 0.00 0.00 57.88 57.70 1aj3 h LEU 88 Cb 0.21 -0.28 -0.01 0.00 -0.73 0.00 0.00 40.66 39.85 1aj3 h LEU 88 CO -0.11 0.85 0.03 0.00 -0.62 0.00 0.00 178.44 178.59 1aj3 h ALA 89 N 1.33 1.62 -0.01 1.25 0.00 0.00 -1.51 119.26 121.95 1aj3 h ALA 89 Ca 0.32 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 55.11 1aj3 h ALA 89 Cb -0.02 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 1aj3 h ALA 89 CO -0.06 0.29 0.00 1.96 0.00 0.00 0.00 179.25 181.44 1aj3 h GLN 90 N 0.33 0.02 -0.19 0.00 4.20 -0.10 -1.65 115.11 117.73 1aj3 h GLN 90 Ca 0.08 -0.01 0.03 0.00 0.06 0.00 0.00 58.65 58.82 1aj3 h GLN 90 Cb 0.17 -0.00 -0.03 0.00 0.30 0.00 0.00 27.48 27.92 1aj3 h GLN 90 CO 0.00 0.31 -0.03 0.35 -0.67 0.00 0.00 178.83 178.79 1aj3 h PHE 91 N -0.27 -0.06 -0.32 2.96 3.04 -1.02 -0.89 116.94 120.39 1aj3 h PHE 91 Ca 0.00 0.02 0.07 0.00 3.98 0.00 0.00 57.97 62.04 1aj3 h PHE 91 Cb 0.30 0.05 -0.07 0.00 2.56 0.00 0.00 35.95 38.79 1aj3 h PHE 91 CO 0.03 -0.06 -0.15 0.28 -2.02 0.00 0.00 178.31 176.39 1aj3 h VAL 92 N 0.03 0.54 -0.11 1.41 2.07 -1.22 0.82 116.25 119.78 1aj3 h VAL 92 Ca 0.09 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.65 1aj3 h VAL 92 Cb 0.13 0.54 -0.06 0.00 -1.52 0.00 0.00 31.29 30.38 1aj3 h VAL 92 CO -0.17 0.00 -0.25 -0.78 0.02 0.00 0.00 177.57 176.39 1aj3 h ASP 93 N -0.09 -0.76 -0.28 0.57 3.58 -0.76 0.24 116.42 118.92 1aj3 h ASP 93 Ca 0.16 0.12 0.06 0.00 0.42 0.00 0.00 57.03 57.80 1aj3 h ASP 93 Cb 0.34 0.33 -0.08 0.00 1.72 0.00 0.00 39.33 41.65 1aj3 h ASP 93 CO -0.38 -0.30 -0.37 0.45 -2.88 0.00 0.00 179.24 175.76 1aj3 h HIS 94 N -0.32 -1.04 -0.45 0.28 3.86 -0.22 0.51 115.15 117.77 1aj3 h HIS 94 Ca 0.10 0.05 0.08 0.00 -1.16 0.00 0.00 60.37 59.44 1aj3 h HIS 94 Cb 0.46 0.50 -0.07 0.00 1.06 0.00 0.00 27.41 29.36 1aj3 h HIS 94 CO -0.34 -0.42 0.04 2.35 0.86 0.00 0.00 177.93 180.42 1aj3 h TRP 95 N -0.35 0.04 -0.51 2.45 2.91 -0.20 -1.47 115.95 118.83 1aj3 h TRP 95 Ca 0.13 0.03 0.09 0.00 1.13 0.00 0.00 58.89 60.26 1aj3 h TRP 95 Cb 0.57 0.05 -0.07 0.00 -0.51 0.00 0.00 29.16 29.20 1aj3 h TRP 95 CO -0.52 -0.06 0.11 -0.22 -1.03 0.00 0.00 178.44 176.72 1aj3 h LYS 96 N 0.16 0.24 -0.13 2.65 3.11 0.84 0.43 116.57 123.86 1aj3 h LYS 96 Ca 0.23 -0.01 0.02 0.00 -2.81 0.00 0.00 60.65 58.07 1aj3 h LYS 96 Cb 0.32 -0.05 -0.02 0.00 -1.00 0.00 0.00 32.23 31.47 1aj3 h LYS 96 CO -0.34 0.16 0.00 1.49 -2.81 0.00 0.00 179.45 177.95 1aj3 h GLU 97 N 0.25 0.05 -0.41 1.90 4.81 0.03 0.16 114.58 121.37 1aj3 h GLU 97 Ca 0.25 -0.00 0.03 0.00 -0.13 0.00 0.00 59.36 59.51 1aj3 h GLU 97 Cb 0.34 -0.01 -0.04 0.00 0.63 0.00 0.00 28.75 29.67 1aj3 h GLU 97 CO -0.33 0.03 0.20 1.25 -0.73 0.00 0.00 179.01 179.43 1aj3 h LEU 98 N 0.05 0.28 -0.31 1.64 5.85 -0.66 -0.18 115.31 121.98 1aj3 h LEU 98 Ca 0.06 0.02 0.01 0.00 0.84 0.00 0.00 57.88 58.81 1aj3 h LEU 98 Cb 0.07 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.05 1aj3 h LEU 98 CO -0.10 0.20 0.19 0.11 -0.34 0.00 0.00 178.44 178.51 1aj3 h LYS 99 N 0.40 0.37 -0.03 1.25 1.57 -0.55 -0.70 116.57 118.88 1aj3 h LYS 99 Ca 0.18 -0.02 0.03 0.00 -1.87 0.00 0.00 60.65 58.96 1aj3 h LYS 99 Cb 0.09 -0.08 -0.04 0.00 0.08 0.00 0.00 32.23 32.28 1aj3 h LYS 99 CO -0.13 0.25 -0.18 0.37 -0.57 0.00 0.00 179.45 179.19 1aj3 h GLN 100 N 0.39 -0.27 -0.37 3.15 4.15 -0.12 0.17 115.11 122.20 1aj3 h GLN 100 Ca 0.12 0.02 0.06 0.00 0.77 0.00 0.00 58.65 59.62 1aj3 h GLN 100 Cb -0.01 0.06 -0.05 0.00 0.21 0.00 0.00 27.48 27.69 1aj3 h GLN 100 CO -0.05 -0.18 0.07 -0.07 -1.93 0.00 0.00 178.83 176.67 1aj3 h LEU 101 N -0.28 0.01 -0.66 -2.39 3.38 -0.77 -0.67 115.31 113.92 1aj3 h LEU 101 Ca 0.07 0.06 0.06 0.00 0.09 0.00 0.00 57.88 58.16 1aj3 h LEU 101 Cb 0.37 0.09 -0.06 0.00 0.09 0.00 0.00 40.66 41.15 1aj3 h LEU 101 CO -0.20 0.04 0.36 0.00 0.09 0.00 0.00 178.44 178.73 1aj3 h ALA 102 N 1.28 0.89 -0.42 1.53 0.00 -0.61 -0.69 119.26 121.24 1aj3 h ALA 102 Ca 0.18 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 1aj3 h ALA 102 Cb 0.21 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 1aj3 h ALA 102 CO -0.24 0.02 0.20 0.00 0.00 0.00 0.00 179.25 179.24 1aj3 h ALA 103 N 1.36 0.54 -0.89 0.00 0.00 -0.23 -2.41 119.26 117.63 1aj3 h ALA 103 Ca 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1aj3 h ALA 103 Cb 0.21 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 1aj3 h ALA 103 CO -0.19 0.11 0.57 0.00 0.00 0.00 0.00 179.25 179.74 1aj3 h ALA 104 N 1.04 1.14 -0.10 0.00 0.00 -0.60 -0.90 119.26 119.85 1aj3 h ALA 104 Ca 0.14 -0.08 0.03 0.00 0.00 0.00 0.00 54.91 55.00 1aj3 h ALA 104 Cb 0.13 -0.36 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 1aj3 h ALA 104 CO -0.02 0.57 -0.07 -0.09 0.00 0.00 0.00 179.25 179.64 1aj3 h ARG 105 N 1.22 -0.07 -0.39 0.00 2.43 -0.82 -2.57 114.38 114.18 1aj3 h ARG 105 Ca 0.32 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.42 1aj3 h ARG 105 Cb -0.10 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.45 1aj3 h ARG 105 CO -0.07 -0.05 -0.09 0.78 -1.51 0.00 0.00 179.97 179.03 1aj3 h GLY 106 N -0.07 0.74 0.88 2.80 0.00 -1.12 -3.52 103.07 102.78 1aj3 h GLY 106 Ca 0.06 -0.53 0.00 0.00 0.00 0.00 0.00 47.33 46.86 1aj3 h GLY 106 CO -0.15 0.49 0.00 -0.18 0.00 0.00 0.00 176.54 176.70