#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 1.12 -0.49 -1.40 4.20 -2.05 -2.51 115.11 113.98 1aj3 h GLN 11 Ca 0.00 -0.11 0.10 0.00 0.06 0.00 0.00 58.65 58.70 1aj3 h GLN 11 Cb 0.00 -0.23 -0.09 0.00 0.30 0.00 0.00 27.48 27.46 1aj3 h GLN 11 CO 0.00 0.80 -0.05 0.35 -0.67 0.00 0.00 178.83 179.25 1aj3 h PHE 12 N 1.13 -0.13 -0.39 2.96 3.57 -2.01 0.91 116.94 122.97 1aj3 h PHE 12 Ca 0.29 0.04 0.08 0.00 3.53 0.00 0.00 57.97 61.91 1aj3 h PHE 12 Cb -0.01 0.13 -0.09 0.00 2.79 0.00 0.00 35.95 38.77 1aj3 h PHE 12 CO 0.01 -0.16 -0.27 0.35 -2.23 0.00 0.00 178.31 176.00 1aj3 h PHE 13 N 0.06 -0.73 -0.31 0.41 3.04 -1.89 0.46 116.94 117.97 1aj3 h PHE 13 Ca 0.24 0.05 0.01 0.00 3.98 0.00 0.00 57.97 62.26 1aj3 h PHE 13 Cb 0.37 0.38 -0.02 0.00 2.56 0.00 0.00 35.95 39.24 1aj3 h PHE 13 CO -0.36 -0.34 0.18 -0.09 -2.02 0.00 0.00 178.31 175.68 1aj3 h ARG 14 N -0.21 0.36 -0.55 1.11 9.65 -1.25 -1.91 114.38 121.58 1aj3 h ARG 14 Ca 0.18 -0.02 0.07 0.00 -1.10 0.00 0.00 59.98 59.11 1aj3 h ARG 14 Cb 0.50 -0.08 -0.06 0.00 -1.39 0.00 0.00 29.97 28.94 1aj3 h ARG 14 CO -0.51 0.24 0.24 -0.44 2.80 0.00 0.00 179.97 182.29 1aj3 h ASP 15 N 0.37 0.29 0.01 -3.80 3.32 0.47 1.00 116.42 118.07 1aj3 h ASP 15 Ca 0.12 0.05 0.03 0.00 0.02 0.00 0.00 57.03 57.25 1aj3 h ASP 15 Cb 0.00 0.01 -0.04 0.00 0.22 0.00 0.00 39.33 39.51 1aj3 h ASP 15 CO -0.06 0.19 -0.26 -0.03 -1.72 0.00 0.00 179.24 177.36 1aj3 h MET 16 N 0.45 -0.39 -0.16 3.56 4.05 0.33 0.60 114.93 123.38 1aj3 h MET 16 Ca 0.26 0.03 0.04 0.00 -0.28 0.00 0.00 59.70 59.75 1aj3 h MET 16 Cb 0.24 0.09 -0.05 0.00 -0.80 0.00 0.00 31.60 31.09 1aj3 h MET 16 CO -0.23 -0.26 -0.14 0.22 0.23 0.00 0.00 176.91 176.73 1aj3 h ASP 17 N -0.41 -0.44 -0.75 1.39 1.82 -0.77 0.13 116.42 117.38 1aj3 h ASP 17 Ca 0.06 0.09 0.17 0.00 -0.39 0.00 0.00 57.03 56.95 1aj3 h ASP 17 Cb 0.49 0.22 -0.11 0.00 0.68 0.00 0.00 39.33 40.61 1aj3 h ASP 17 CO -0.23 -0.18 0.20 0.44 -1.61 0.00 0.00 179.24 177.86 1aj3 h ASP 18 N -0.16 0.04 0.76 2.28 3.32 -0.15 0.70 116.42 123.21 1aj3 h ASP 18 Ca 0.10 0.15 -0.04 0.00 0.02 0.00 0.00 57.03 57.26 1aj3 h ASP 18 Cb 0.31 0.19 0.01 0.00 0.22 0.00 0.00 39.33 40.06 1aj3 h ASP 18 CO -0.25 -0.04 -0.37 -0.08 -1.72 0.00 0.00 179.24 176.79 1aj3 h GLU 19 N 0.28 -0.98 -1.17 3.56 4.57 0.17 -1.50 114.58 119.51 1aj3 h GLU 19 Ca 0.43 0.07 0.33 0.00 -1.18 0.00 0.00 59.36 59.01 1aj3 h GLU 19 Cb 0.74 0.22 -0.08 0.00 -0.16 0.00 0.00 28.75 29.48 1aj3 h GLU 19 CO -0.52 -0.66 0.80 1.49 -1.18 0.00 0.00 179.01 178.95 1aj3 h GLU 20 N -1.25 0.16 -0.50 1.92 4.57 -0.06 0.90 114.58 120.33 1aj3 h GLU 20 Ca -0.10 -0.01 -0.07 0.00 -1.18 0.00 0.00 59.36 58.00 1aj3 h GLU 20 Cb 0.78 -0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 29.32 1aj3 h GLU 20 CO 0.17 0.11 0.05 0.77 -1.18 0.00 0.00 179.01 178.93 1aj3 h SER 21 N 0.17 0.82 -0.70 1.04 0.02 0.75 -2.69 113.55 112.95 1aj3 h SER 21 Ca 0.62 -0.28 0.15 0.00 -0.84 0.00 0.00 61.79 61.45 1aj3 h SER 21 Cb 2.06 -0.22 -0.12 0.00 0.14 0.00 0.00 62.40 64.26 1aj3 h SER 21 CO -0.18 0.89 0.02 -0.25 -1.14 0.00 0.00 176.83 176.18 1aj3 h TRP 22 N 0.71 -0.01 -0.19 3.45 7.01 0.19 0.18 115.95 127.29 1aj3 h TRP 22 Ca 0.15 0.05 0.05 0.00 2.11 0.00 0.00 58.89 61.25 1aj3 h TRP 22 Cb 0.44 0.11 -0.07 0.00 -2.10 0.00 0.00 29.16 27.55 1aj3 h TRP 22 CO 0.03 -0.19 -0.39 0.82 -2.79 0.00 0.00 178.44 175.92 1aj3 h ILE 23 N 0.13 0.19 -0.73 2.65 2.04 -1.29 -0.03 117.51 120.46 1aj3 h ILE 23 Ca 0.38 0.00 0.16 0.00 1.00 0.00 0.00 64.86 66.40 1aj3 h ILE 23 Cb 0.65 0.19 -0.12 0.00 -0.74 0.00 0.00 36.82 36.79 1aj3 h ILE 23 CO -0.60 0.00 0.09 0.11 0.00 0.00 0.00 178.15 177.75 1aj3 h LYS 24 N -0.42 0.17 0.11 2.37 1.57 -0.59 0.39 116.57 120.16 1aj3 h LYS 24 Ca 0.10 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.87 1aj3 h LYS 24 Cb 0.59 -0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.86 1aj3 h LYS 24 CO -0.42 0.11 -0.08 1.49 -0.57 0.00 0.00 179.45 179.98 1aj3 h GLU 25 N 0.17 -0.19 -0.69 3.15 4.57 0.45 -1.53 114.58 120.52 1aj3 h GLU 25 Ca 0.40 0.01 -0.04 0.00 -1.18 0.00 0.00 59.36 58.56 1aj3 h GLU 25 Cb 0.71 0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 29.31 1aj3 h GLU 25 CO -0.58 -0.12 0.28 -0.22 -1.18 0.00 0.00 179.01 177.18 1aj3 h LYS 26 N -0.19 1.03 -0.62 1.92 1.63 0.00 -2.52 116.57 117.82 1aj3 h LYS 26 Ca -0.01 -0.19 0.11 0.00 -0.85 0.00 0.00 60.65 59.72 1aj3 h LYS 26 Cb 0.17 -0.17 -0.08 0.00 -0.60 0.00 0.00 32.23 31.55 1aj3 h LYS 26 CO -0.00 0.86 0.19 -0.22 -3.45 0.00 0.00 179.45 176.82 1aj3 h LYS 27 N 0.98 0.33 -0.55 1.90 3.11 0.03 -0.24 116.57 122.13 1aj3 h LYS 27 Ca 0.23 -0.02 0.06 0.00 -2.81 0.00 0.00 60.65 58.11 1aj3 h LYS 27 Cb 0.21 -0.07 -0.05 0.00 -1.00 0.00 0.00 32.23 31.31 1aj3 h LYS 27 CO -0.02 0.22 0.26 1.25 -2.81 0.00 0.00 179.45 178.35 1aj3 h LEU 28 N 0.34 0.35 -0.56 5.20 7.12 -0.86 -1.78 115.31 125.10 1aj3 h LEU 28 Ca 0.32 0.04 0.03 0.00 0.13 0.00 0.00 57.88 58.41 1aj3 h LEU 28 Cb 0.45 -0.02 -0.04 0.00 -0.53 0.00 0.00 40.66 40.52 1aj3 h LEU 28 CO -0.36 0.23 0.33 0.25 -0.13 0.00 0.00 178.44 178.76 1aj3 h LEU 29 N 0.49 0.52 -0.83 2.25 6.46 -0.83 -1.73 115.31 121.64 1aj3 h LEU 29 Ca 0.25 0.01 0.11 0.00 -0.12 0.00 0.00 57.88 58.13 1aj3 h LEU 29 Cb 0.20 -0.10 -0.08 0.00 -0.73 0.00 0.00 40.66 39.95 1aj3 h LEU 29 CO -0.20 0.36 0.46 0.58 -0.62 0.00 0.00 178.44 179.02 1aj3 h VAL 30 N 0.64 0.86 -0.95 1.05 2.07 -0.37 0.87 116.25 120.41 1aj3 h VAL 30 Ca 0.23 -0.26 0.10 0.00 0.82 0.00 0.00 66.70 67.60 1aj3 h VAL 30 Cb 0.06 0.05 -0.07 0.00 -1.52 0.00 0.00 31.29 29.81 1aj3 h VAL 30 CO -0.12 0.14 0.61 0.28 0.02 0.00 0.00 177.57 178.50 1aj3 h SER 31 N 0.75 0.90 0.51 0.57 0.02 -0.62 -2.56 113.55 113.12 1aj3 h SER 31 Ca 0.42 0.03 -0.03 0.00 -0.84 0.00 0.00 61.79 61.37 1aj3 h SER 31 Cb 0.45 -0.16 0.01 0.00 0.14 0.00 0.00 62.40 62.83 1aj3 h SER 31 CO -0.28 0.52 -0.25 -1.28 -1.14 0.00 0.00 176.83 174.41 1aj3 h SER 32 N 0.99 -0.58 0.00 3.07 0.87 -0.60 -3.49 113.55 113.81 1aj3 h SER 32 Ca 0.44 -0.06 0.00 0.00 -1.23 0.00 0.00 61.79 60.94 1aj3 h SER 32 Cb 0.38 0.15 0.00 0.00 -0.44 0.00 0.00 62.40 62.49 1aj3 h SER 32 CO -0.20 -0.22 0.00 -0.62 -0.53 0.00 0.00 176.83 175.26 1aj3 n GLU 33 N -5.28 0.00 -3.52 2.24 -0.58 -0.46 -5.03 120.64 108.01 1aj3 n GLU 33 Ca -0.11 0.00 -0.10 0.00 -0.42 0.00 0.00 57.16 56.53 1aj3 n GLU 33 Cb 0.32 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 31.16 1aj3 n GLU 33 CO 0.00 0.00 0.00 0.16 -0.48 0.00 0.00 177.13 176.81 1aj3 s ASP 34 N 0.00 -0.42 -0.26 1.62 1.47 -1.26 -4.86 116.67 112.97 1aj3 s ASP 34 Ca 0.00 0.18 -0.31 0.00 1.18 0.00 0.00 52.55 53.60 1aj3 s ASP 34 Cb 0.00 0.40 -0.08 0.00 -0.34 0.00 0.00 42.92 42.90 1aj3 s ASP 34 CO 0.00 -0.58 2.19 0.00 0.68 0.00 0.00 175.17 177.45 1aj3 n TYR 35 N 0.11 1.84 -3.59 2.11 9.36 -1.26 -2.07 117.16 123.66 1aj3 n TYR 35 Ca -0.11 0.04 -0.22 0.00 3.32 0.00 0.00 57.90 60.93 1aj3 n TYR 35 Cb 0.61 -2.65 0.05 0.00 -0.63 0.00 0.00 39.34 36.72 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1aj3 n GLY 36 N 5.99 -0.65 3.72 2.98 0.00 -1.26 -4.87 105.19 111.11 1aj3 n GLY 36 Ca 0.34 0.30 -0.43 0.00 0.00 0.00 0.00 46.02 46.23 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 -4.03 2.56 0.00 1.61 0.00 -0.88 -4.89 116.66 111.03 1aj3 n ARG 37 Ca -0.20 0.91 0.02 0.00 -0.00 0.00 0.00 57.85 58.59 1aj3 n ARG 37 Cb 0.64 -2.69 -0.01 0.00 0.00 0.00 0.00 32.46 30.41 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 2.61 0.61 -0.36 6.15 -0.08 -1.26 -5.00 116.55 119.22 1aj3 n ASP 38 Ca 0.11 -0.81 0.00 0.00 -1.51 0.00 0.00 54.79 52.58 1aj3 n ASP 38 Cb 0.35 0.68 0.00 0.00 2.34 0.00 0.00 41.12 44.49 1aj3 n ASP 38 CO 0.00 0.00 0.00 -0.11 0.12 0.00 0.00 177.20 177.21 1aj3 n LEU 39 N -0.66 -1.15 -3.78 -2.67 0.00 -1.26 -5.09 117.00 102.39 1aj3 n LEU 39 Ca 0.02 0.00 -0.27 0.00 0.00 0.00 0.00 56.01 55.76 1aj3 n LEU 39 Cb 0.09 -0.29 -0.17 0.00 0.00 0.00 0.00 43.42 43.06 1aj3 n LEU 39 CO 0.07 0.00 -0.38 0.28 0.00 0.00 0.00 177.39 177.36 1aj3 s THR 40 N -2.47 0.65 0.09 1.96 -1.32 -1.26 -5.06 115.64 108.24 1aj3 s THR 40 Ca 0.00 -0.46 -0.33 0.00 -1.21 0.00 0.00 61.69 59.69 1aj3 s THR 40 Cb 0.00 -1.01 -0.15 0.00 -1.51 0.00 0.00 72.50 69.83 1aj3 s THR 40 CO 0.00 -0.04 1.52 1.23 -2.21 0.00 0.00 174.62 175.12 1aj3 h GLY 41 N 8.22 -1.20 0.39 6.08 0.00 -1.98 -0.36 103.07 114.23 1aj3 h GLY 41 Ca -0.19 0.62 -0.01 0.00 0.00 0.00 0.00 47.33 47.75 1aj3 h GLY 41 CO 0.34 -0.31 -0.47 -0.39 0.00 0.00 0.00 176.54 175.71 1aj3 h VAL 42 N -0.79 0.00 -0.69 4.60 -1.51 -1.98 0.30 116.25 116.17 1aj3 h VAL 42 Ca -0.03 0.00 0.03 0.00 -1.23 0.00 0.00 66.70 65.47 1aj3 h VAL 42 Cb 0.75 0.00 -0.04 0.00 -2.13 0.00 0.00 31.29 29.87 1aj3 h VAL 42 CO -0.19 0.00 0.44 -0.61 -1.23 0.00 0.00 177.57 175.98 1aj3 h GLN 43 N -0.88 0.84 -0.39 5.19 5.75 -2.00 -1.00 115.11 122.62 1aj3 h GLN 43 Ca -0.05 -0.05 -0.07 0.00 -0.15 0.00 0.00 58.65 58.33 1aj3 h GLN 43 Cb 0.78 -0.19 -0.02 0.00 1.07 0.00 0.00 27.48 29.12 1aj3 h GLN 43 CO -0.10 0.55 -0.05 -0.91 -2.65 0.00 0.00 178.83 175.68 1aj3 h ASN 44 N 0.86 0.61 0.25 -0.69 -0.26 -0.91 -2.10 115.58 113.34 1aj3 h ASN 44 Ca 0.27 -0.14 -0.01 0.00 -0.56 0.00 0.00 56.30 55.86 1aj3 h ASN 44 Cb -0.00 -0.16 0.00 0.00 -1.06 0.00 0.00 38.32 37.10 1aj3 h ASN 44 CO -0.10 0.71 -0.12 0.25 -1.06 0.00 0.00 177.43 177.11 1aj3 h LEU 45 N 0.59 -0.29 -0.97 1.61 6.46 0.36 -0.23 115.31 122.84 1aj3 h LEU 45 Ca 0.12 -0.11 0.17 0.00 -0.12 0.00 0.00 57.88 57.93 1aj3 h LEU 45 Cb 0.44 0.07 -0.10 0.00 -0.73 0.00 0.00 40.66 40.35 1aj3 h LEU 45 CO 0.02 -0.06 0.58 -0.09 -0.62 0.00 0.00 178.44 178.28 1aj3 h ARG 46 N -0.51 0.76 -0.26 1.25 2.43 -1.05 0.32 114.38 117.32 1aj3 h ARG 46 Ca -0.03 -0.05 -0.05 0.00 -0.81 0.00 0.00 59.98 59.04 1aj3 h ARG 46 Cb 0.38 -0.17 -0.01 0.00 -0.42 0.00 0.00 29.97 29.75 1aj3 h ARG 46 CO 0.06 0.50 -0.04 0.87 -1.51 0.00 0.00 179.97 179.85 1aj3 h LYS 47 N 0.78 0.49 -0.53 0.20 1.57 -1.13 -1.83 116.57 116.12 1aj3 h LYS 47 Ca 0.54 -0.18 -0.05 0.00 -1.87 0.00 0.00 60.65 59.10 1aj3 h LYS 47 Cb 0.77 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 33.02 1aj3 h LYS 47 CO -0.36 0.69 0.14 -0.22 -0.57 0.00 0.00 179.45 179.13 1aj3 h LYS 48 N 0.25 0.80 0.30 3.15 3.64 0.44 -1.90 116.57 123.26 1aj3 h LYS 48 Ca 0.07 -0.16 -0.01 0.00 -1.27 0.00 0.00 60.65 59.28 1aj3 h LYS 48 Cb 0.49 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.19 1aj3 h LYS 48 CO 0.02 0.72 -0.14 1.25 -2.27 0.00 0.00 179.45 179.03 1aj3 h HIS 49 N 0.78 -0.37 -0.86 1.91 2.76 -0.27 0.67 115.15 119.76 1aj3 h HIS 49 Ca 0.17 -0.01 0.07 0.00 -2.20 0.00 0.00 60.37 58.41 1aj3 h HIS 49 Cb 0.27 0.12 -0.07 0.00 1.55 0.00 0.00 27.41 29.29 1aj3 h HIS 49 CO 0.02 -0.13 0.53 0.87 -1.30 0.00 0.00 177.93 177.92 1aj3 h LYS 50 N -0.56 0.91 -0.20 5.26 1.79 -1.19 0.53 116.57 123.11 1aj3 h LYS 50 Ca -0.04 -0.05 -0.03 0.00 -2.18 0.00 0.00 60.65 58.35 1aj3 h LYS 50 Cb 0.41 -0.21 -0.01 0.00 -1.58 0.00 0.00 32.23 30.85 1aj3 h LYS 50 CO 0.07 0.60 0.02 -0.09 -1.08 0.00 0.00 179.45 178.97 1aj3 h ARG 51 N 0.94 0.34 -0.47 3.15 9.65 -1.22 -2.31 114.38 124.46 1aj3 h ARG 51 Ca 0.39 -0.10 0.04 0.00 -1.10 0.00 0.00 59.98 59.21 1aj3 h ARG 51 Cb 0.23 -0.04 -0.04 0.00 -1.39 0.00 0.00 29.97 28.73 1aj3 h ARG 51 CO -0.19 0.52 0.23 -0.07 2.80 0.00 0.00 179.97 183.25 1aj3 h LEU 52 N 0.12 0.32 -0.05 3.80 3.38 -0.20 0.13 115.31 122.81 1aj3 h LEU 52 Ca 0.06 0.03 0.03 0.00 0.09 0.00 0.00 57.88 58.08 1aj3 h LEU 52 Cb 0.35 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.04 1aj3 h LEU 52 CO 0.01 0.23 -0.11 -0.08 0.09 0.00 0.00 178.44 178.58 1aj3 h GLU 53 N 0.45 -0.16 -0.86 1.13 4.81 -0.81 0.16 114.58 119.31 1aj3 h GLU 53 Ca 0.21 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.43 1aj3 h GLU 53 Cb 0.12 0.04 -0.04 0.00 0.63 0.00 0.00 28.75 29.50 1aj3 h GLU 53 CO -0.15 -0.10 0.47 0.00 -0.73 0.00 0.00 179.01 178.50 1aj3 h ALA 54 N 0.86 1.10 0.24 2.92 0.00 -1.07 -1.69 119.26 121.61 1aj3 h ALA 54 Ca 0.06 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 1aj3 h ALA 54 Cb 0.24 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1aj3 h ALA 54 CO -0.15 0.60 -0.20 1.49 0.00 0.00 0.00 179.25 181.00 1aj3 h GLU 55 N 1.19 -0.43 -0.71 0.00 4.57 -0.04 -2.41 114.58 116.75 1aj3 h GLU 55 Ca 0.30 0.03 -0.02 0.00 -1.18 0.00 0.00 59.36 58.49 1aj3 h GLU 55 Cb 0.02 0.10 -0.03 0.00 -0.16 0.00 0.00 28.75 28.68 1aj3 h GLU 55 CO -0.05 -0.29 0.36 1.37 -1.18 0.00 0.00 179.01 179.22 1aj3 h LEU 56 N -0.45 0.90 -0.26 1.64 8.10 -0.53 0.54 115.31 125.25 1aj3 h LEU 56 Ca -0.01 -0.09 0.02 0.00 0.11 0.00 0.00 57.88 57.91 1aj3 h LEU 56 Cb 0.40 -0.23 -0.02 0.00 -0.44 0.00 0.00 40.66 40.37 1aj3 h LEU 56 CO -0.02 0.75 0.13 0.00 -4.11 0.00 0.00 178.44 175.19 1aj3 h ALA 57 N 1.39 0.31 0.13 0.17 0.00 -1.07 -2.09 119.26 118.10 1aj3 h ALA 57 Ca 0.25 0.01 -0.28 0.00 0.00 0.00 0.00 54.91 54.89 1aj3 h ALA 57 Cb 0.08 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 17.83 1aj3 h ALA 57 CO -0.03 -0.26 -1.24 0.00 0.00 0.00 0.00 179.25 177.72 1aj3 h ALA 58 N 1.13 0.10 -0.23 0.00 0.00 -1.26 -3.34 119.26 115.66 1aj3 h ALA 58 Ca 0.11 -0.87 -0.07 0.00 0.00 0.00 0.00 54.91 54.07 1aj3 h ALA 58 Cb 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1aj3 h ALA 58 CO -0.07 0.93 -0.19 0.45 0.00 0.00 0.00 179.25 180.38 1aj3 h HIS 59 N 0.10 0.43 0.71 0.00 -0.00 -0.82 -0.30 115.15 115.26 1aj3 h HIS 59 Ca -0.14 -0.07 -0.03 0.00 -0.00 0.00 0.00 60.37 60.12 1aj3 h HIS 59 Cb 1.95 -0.11 0.01 0.00 -0.00 0.00 0.00 27.41 29.26 1aj3 h HIS 59 CO 0.07 0.57 -0.34 0.93 -0.00 0.00 0.00 177.93 179.15 1aj3 h GLU 60 N 0.36 -0.92 -0.64 2.45 3.07 -1.49 0.21 114.58 117.62 1aj3 h GLU 60 Ca 0.06 0.06 -0.04 0.00 -0.50 0.00 0.00 59.36 58.95 1aj3 h GLU 60 Cb 0.54 0.21 -0.03 0.00 -0.84 0.00 0.00 28.75 28.63 1aj3 h GLU 60 CO 0.04 -0.61 0.24 -1.35 -1.40 0.00 0.00 179.01 175.92 1aj3 h PRO 61 N -0.95 0.96 0.53 2.33 0.11 -1.72 -0.71 132.00 132.55 1aj3 h PRO 61 Ca -0.10 -0.18 -0.03 0.00 0.11 0.00 0.00 66.00 65.80 1aj3 h PRO 61 Cb 0.73 -0.15 0.01 0.00 0.11 0.00 0.00 31.00 31.70 1aj3 h PRO 61 CO 0.16 0.82 -0.26 0.00 -0.21 0.00 0.00 178.00 178.51 1aj3 h ALA 62 N 1.10 -0.72 -0.23 -0.75 0.00 -1.04 -0.71 119.26 116.91 1aj3 h ALA 62 Ca 0.21 -0.17 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 1aj3 h ALA 62 Cb 0.23 0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1aj3 h ALA 62 CO -0.01 -0.87 -0.09 0.82 0.00 0.00 0.00 179.25 179.09 1aj3 h ILE 63 N -0.78 1.30 -0.20 0.00 2.04 -0.61 -2.99 117.51 116.27 1aj3 h ILE 63 Ca -0.07 -1.14 0.05 0.00 1.00 0.00 0.00 64.86 64.70 1aj3 h ILE 63 Cb 0.58 1.57 -0.06 0.00 -0.74 0.00 0.00 36.82 38.17 1aj3 h ILE 63 CO 0.12 0.35 -0.17 1.56 0.00 0.00 0.00 178.15 180.01 1aj3 h GLN 64 N 0.19 -0.17 -0.81 2.37 4.20 -1.15 -0.85 115.11 118.88 1aj3 h GLN 64 Ca 0.05 0.01 0.20 0.00 0.06 0.00 0.00 58.65 58.97 1aj3 h GLN 64 Cb 0.58 0.04 -0.13 0.00 0.30 0.00 0.00 27.48 28.27 1aj3 h GLN 64 CO 0.03 -0.12 0.17 0.78 -0.67 0.00 0.00 178.83 179.02 1aj3 h GLY 65 N -0.18 1.15 0.73 3.46 0.00 -1.09 0.18 103.07 107.31 1aj3 h GLY 65 Ca 0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 47.33 47.43 1aj3 h GLY 65 CO -0.31 -0.29 -0.41 -2.08 0.00 0.00 0.00 176.54 173.45 1aj3 h VAL 66 N 0.21 0.17 -0.52 4.60 2.07 -1.04 0.17 116.25 121.92 1aj3 h VAL 66 Ca 0.48 0.00 0.10 0.00 0.82 0.00 0.00 66.70 68.10 1aj3 h VAL 66 Cb 0.90 0.17 -0.10 0.00 -1.52 0.00 0.00 31.29 30.74 1aj3 h VAL 66 CO -0.61 0.00 -0.14 0.25 0.02 0.00 0.00 177.57 177.09 1aj3 h LEU 67 N -0.94 -0.52 -0.05 2.57 7.12 -0.29 0.15 115.31 123.35 1aj3 h LEU 67 Ca -0.06 0.16 0.04 0.00 0.13 0.00 0.00 57.88 58.14 1aj3 h LEU 67 Cb 0.78 0.34 -0.05 0.00 -0.53 0.00 0.00 40.66 41.20 1aj3 h LEU 67 CO 0.02 -0.18 -0.28 -0.78 -0.13 0.00 0.00 178.44 177.09 1aj3 h ASP 68 N -0.01 -0.85 -0.51 1.25 3.58 -0.37 -1.29 116.42 118.21 1aj3 h ASP 68 Ca 0.25 0.12 0.06 0.00 0.42 0.00 0.00 57.03 57.88 1aj3 h ASP 68 Cb 0.39 0.36 -0.05 0.00 1.72 0.00 0.00 39.33 41.75 1aj3 h ASP 68 CO -0.54 -0.34 0.23 0.74 -2.88 0.00 0.00 179.24 176.44 1aj3 h THR 69 N -0.40 0.90 -0.66 2.25 2.02 0.07 -1.95 112.91 115.13 1aj3 h THR 69 Ca 0.08 -0.15 0.12 0.00 0.77 0.00 0.00 66.41 67.23 1aj3 h THR 69 Cb 0.51 0.42 -0.09 0.00 -1.74 0.00 0.00 68.15 67.25 1aj3 h THR 69 CO -0.27 0.08 0.20 1.23 0.37 0.00 0.00 175.52 177.12 1aj3 h GLY 70 N 0.44 0.92 0.54 2.16 0.00 0.00 0.89 103.07 108.02 1aj3 h GLY 70 Ca 0.24 -0.08 0.09 0.00 0.00 0.00 0.00 47.33 47.57 1aj3 h GLY 70 CO -0.20 -0.11 0.40 1.70 0.00 0.00 0.00 176.54 178.33 1aj3 h LYS 71 N 0.34 0.67 -0.01 4.80 3.11 -0.48 -1.43 116.57 123.56 1aj3 h LYS 71 Ca 0.36 -0.04 -0.00 0.00 -2.81 0.00 0.00 60.65 58.15 1aj3 h LYS 71 Cb 0.53 -0.15 -0.00 0.00 -1.00 0.00 0.00 32.23 31.61 1aj3 h LYS 71 CO -0.40 0.44 0.00 -0.22 -2.81 0.00 0.00 179.45 176.46 1aj3 h LYS 72 N 0.69 0.01 -0.99 1.90 3.64 -0.70 -2.42 116.57 118.70 1aj3 h LYS 72 Ca 0.35 -0.00 0.28 0.00 -1.27 0.00 0.00 60.65 60.02 1aj3 h LYS 72 Cb 0.32 -0.00 -0.14 0.00 -0.41 0.00 0.00 32.23 32.00 1aj3 h LYS 72 CO -0.24 0.12 0.54 -0.07 -2.27 0.00 0.00 179.45 177.52 1aj3 h LEU 73 N -0.09 0.51 0.25 5.20 4.07 0.06 0.68 115.31 126.00 1aj3 h LEU 73 Ca 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 57.88 58.13 1aj3 h LEU 73 Cb 0.11 0.11 -0.01 0.00 1.08 0.00 0.00 40.66 41.95 1aj3 h LEU 73 CO -0.00 -0.05 -0.17 0.28 -1.08 0.00 0.00 178.44 177.41 1aj3 h SER 74 N 0.40 -0.44 -0.65 -0.43 0.02 -0.79 -0.03 113.55 111.63 1aj3 h SER 74 Ca 0.68 0.03 0.08 0.00 -0.84 0.00 0.00 61.79 61.74 1aj3 h SER 74 Cb 1.45 0.14 -0.04 0.00 0.14 0.00 0.00 62.40 64.09 1aj3 h SER 74 CO -0.56 -0.28 0.43 0.44 -1.14 0.00 0.00 176.83 175.72 1aj3 h ASP 75 N -0.42 0.51 0.09 3.07 3.32 -0.75 -1.93 116.42 120.30 1aj3 h ASP 75 Ca -0.02 0.01 -0.21 0.00 0.02 0.00 0.00 57.03 56.83 1aj3 h ASP 75 Cb 0.36 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 39.81 1aj3 h ASP 75 CO 0.01 0.32 -0.77 0.44 -1.72 0.00 0.00 179.24 177.52 1aj3 h ASP 76 N 0.57 0.69 -3.90 6.45 3.32 -0.86 -3.45 116.42 119.24 1aj3 h ASP 76 Ca 0.29 -0.46 -0.49 0.00 0.02 0.00 0.00 57.03 56.38 1aj3 h ASP 76 Cb 0.39 -0.20 0.03 0.00 0.22 0.00 0.00 39.33 39.76 1aj3 h ASP 76 CO -0.09 1.23 0.23 0.21 -1.72 0.00 0.00 179.24 179.10 1aj3 s ASN 77 N -7.05 6.39 -0.04 6.45 2.47 -0.07 -5.05 114.94 118.05 1aj3 s ASN 77 Ca -0.08 1.21 -0.00 0.00 0.42 0.00 0.00 52.86 54.41 1aj3 s ASN 77 Cb 0.09 -2.36 -0.00 0.00 -1.45 0.00 0.00 41.25 37.53 1aj3 s ASN 77 CO 0.87 -0.60 0.01 0.71 -3.72 0.00 0.00 177.10 174.37 1aj3 h THR 78 N 0.46 0.00 0.00 -5.21 1.35 -1.88 -3.46 112.91 104.17 1aj3 h THR 78 Ca -0.46 -0.39 0.00 0.00 -0.55 0.00 0.00 66.41 65.01 1aj3 h THR 78 Cb 1.19 0.00 0.00 0.00 -1.73 0.00 0.00 68.15 67.61 1aj3 h THR 78 CO 0.62 0.00 -0.81 2.30 -0.25 0.00 0.00 175.52 177.38 1aj3 n ILE 79 N -3.09 0.00 -0.35 6.82 -5.35 -1.26 -4.79 119.36 111.34 1aj3 n ILE 79 Ca -0.00 0.00 0.28 0.00 -0.27 0.00 0.00 62.75 62.75 1aj3 n ILE 79 Cb 0.00 -1.29 0.44 0.00 -1.74 0.00 0.00 39.64 37.05 1aj3 n ILE 79 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1aj3 n GLY 80 N 2.74 -0.53 0.48 3.28 0.00 -1.26 0.00 105.19 109.90 1aj3 n GLY 80 Ca 0.00 0.41 0.31 0.00 0.00 0.00 0.00 46.02 46.73 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 0.13 -0.48 1.61 2.10 -1.88 -0.56 116.57 117.50 1aj3 h LYS 81 Ca 0.52 -0.01 0.10 0.00 -2.00 0.00 0.00 60.65 59.26 1aj3 h LYS 81 Cb 1.95 -0.03 -0.09 0.00 -0.90 0.00 0.00 32.23 33.16 1aj3 h LYS 81 CO -0.10 0.09 -0.12 0.93 -2.00 0.00 0.00 179.45 178.25 1aj3 h GLU 82 N 0.14 0.00 -0.22 0.07 3.07 -0.80 0.17 114.58 117.01 1aj3 h GLU 82 Ca 0.57 -0.00 0.02 0.00 -0.50 0.00 0.00 59.36 59.45 1aj3 h GLU 82 Cb 1.98 -0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 29.87 1aj3 h GLU 82 CO -0.12 0.00 0.09 1.49 -1.40 0.00 0.00 179.01 179.07 1aj3 h GLU 83 N 0.00 0.19 -0.57 2.33 4.22 -1.33 -2.07 114.58 117.36 1aj3 h GLU 83 Ca 0.23 -0.01 0.08 0.00 0.08 0.00 0.00 59.36 59.74 1aj3 h GLU 83 Cb 0.35 -0.04 -0.07 0.00 0.50 0.00 0.00 28.75 29.49 1aj3 h GLU 83 CO -0.49 0.13 0.21 0.82 -2.18 0.00 0.00 179.01 177.49 1aj3 h ILE 84 N 0.20 0.79 -0.36 2.32 1.08 -1.17 -0.41 117.51 119.96 1aj3 h ILE 84 Ca 0.09 -0.13 0.06 0.00 -0.39 0.00 0.00 64.86 64.48 1aj3 h ILE 84 Cb 0.04 0.37 -0.05 0.00 -3.07 0.00 0.00 36.82 34.12 1aj3 h ILE 84 CO -0.08 0.07 0.06 -0.61 -0.69 0.00 0.00 178.15 176.90 1aj3 h GLN 85 N 0.39 0.17 -0.55 2.37 5.75 -0.22 0.16 115.11 123.18 1aj3 h GLN 85 Ca 0.28 -0.01 0.01 0.00 -0.15 0.00 0.00 58.65 58.78 1aj3 h GLN 85 Cb 0.33 -0.04 -0.03 0.00 1.07 0.00 0.00 27.48 28.81 1aj3 h GLN 85 CO -0.28 0.12 0.36 1.96 -2.65 0.00 0.00 178.83 178.33 1aj3 h GLN 86 N 0.18 0.72 0.14 1.69 4.20 -0.68 -0.00 115.11 121.36 1aj3 h GLN 86 Ca 0.17 -0.04 -0.00 0.00 0.06 0.00 0.00 58.65 58.83 1aj3 h GLN 86 Cb 0.20 -0.16 -0.00 0.00 0.30 0.00 0.00 27.48 27.82 1aj3 h GLN 86 CO -0.23 0.48 -0.09 -0.09 -0.67 0.00 0.00 178.83 178.22 1aj3 h ARG 87 N 0.74 -0.22 -0.61 1.46 2.43 -0.27 0.21 114.38 118.13 1aj3 h ARG 87 Ca 0.20 0.01 0.03 0.00 -0.81 0.00 0.00 59.98 59.42 1aj3 h ARG 87 Cb -0.09 0.05 -0.04 0.00 -0.42 0.00 0.00 29.97 29.47 1aj3 h ARG 87 CO -0.04 -0.15 0.36 -0.07 -1.51 0.00 0.00 179.97 178.56 1aj3 h LEU 88 N -0.23 0.58 -1.39 3.80 -0.00 -0.50 -0.66 115.31 116.91 1aj3 h LEU 88 Ca -0.01 0.01 -0.04 0.00 -0.00 0.00 0.00 57.88 57.84 1aj3 h LEU 88 Cb 0.19 -0.11 -0.01 0.00 -0.00 0.00 0.00 40.66 40.72 1aj3 h LEU 88 CO 0.01 0.40 -0.02 0.00 -0.00 0.00 0.00 178.44 178.83 1aj3 h ALA 89 N 1.28 1.51 -0.20 1.53 0.00 -0.70 -2.47 119.26 120.21 1aj3 h ALA 89 Ca 0.25 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 1aj3 h ALA 89 Cb 0.06 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1aj3 h ALA 89 CO -0.12 0.35 0.05 1.96 0.00 0.00 0.00 179.25 181.50 1aj3 h GLN 90 N 0.36 0.31 -0.51 0.00 4.20 0.77 -2.73 115.11 117.53 1aj3 h GLN 90 Ca 0.08 -0.07 0.10 0.00 0.06 0.00 0.00 58.65 58.82 1aj3 h GLN 90 Cb 0.28 -0.04 -0.10 0.00 0.30 0.00 0.00 27.48 27.91 1aj3 h GLN 90 CO 0.01 0.44 -0.17 0.35 -0.67 0.00 0.00 178.83 178.78 1aj3 h PHE 91 N 0.14 -0.41 0.10 2.96 3.04 -0.71 0.74 116.94 122.80 1aj3 h PHE 91 Ca 0.06 0.05 0.02 0.00 3.98 0.00 0.00 57.97 62.08 1aj3 h PHE 91 Cb 0.26 0.26 -0.04 0.00 2.56 0.00 0.00 35.95 38.99 1aj3 h PHE 91 CO 0.01 -0.26 -0.35 0.28 -2.02 0.00 0.00 178.31 175.96 1aj3 h VAL 92 N -0.05 0.26 -0.54 1.41 2.07 -1.37 -0.13 116.25 117.89 1aj3 h VAL 92 Ca 0.24 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.87 1aj3 h VAL 92 Cb 0.43 0.26 -0.10 0.00 -1.52 0.00 0.00 31.29 30.36 1aj3 h VAL 92 CO -0.55 0.00 -0.07 -0.78 0.02 0.00 0.00 177.57 176.19 1aj3 h ASP 93 N -0.57 -0.38 0.12 0.57 1.82 -0.99 0.90 116.42 117.89 1aj3 h ASP 93 Ca 0.03 0.15 0.02 0.00 -0.39 0.00 0.00 57.03 56.84 1aj3 h ASP 93 Cb 0.61 0.29 -0.05 0.00 0.68 0.00 0.00 39.33 40.86 1aj3 h ASP 93 CO -0.22 -0.14 -0.46 0.45 -1.61 0.00 0.00 179.24 177.26 1aj3 h HIS 94 N 0.05 -1.30 -0.97 0.28 3.86 -0.07 -1.32 115.15 115.68 1aj3 h HIS 94 Ca 0.27 0.03 0.13 0.00 -1.16 0.00 0.00 60.37 59.64 1aj3 h HIS 94 Cb 0.42 0.55 -0.09 0.00 1.06 0.00 0.00 27.41 29.36 1aj3 h HIS 94 CO -0.40 -0.55 0.60 2.35 0.86 0.00 0.00 177.93 180.79 1aj3 h TRP 95 N -0.69 1.07 -0.21 2.45 7.01 -0.19 -0.88 115.95 124.52 1aj3 h TRP 95 Ca 0.01 0.03 0.04 0.00 2.11 0.00 0.00 58.89 61.08 1aj3 h TRP 95 Cb 0.71 -0.34 -0.04 0.00 -2.10 0.00 0.00 29.16 27.40 1aj3 h TRP 95 CO -0.40 0.40 -0.02 1.57 -2.79 0.00 0.00 178.44 177.20 1aj3 h LYS 96 N 0.92 0.04 -0.77 2.65 2.10 0.14 0.56 116.57 122.21 1aj3 h LYS 96 Ca 0.49 -0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 59.09 1aj3 h LYS 96 Cb 0.53 -0.01 -0.03 0.00 -0.90 0.00 0.00 32.23 31.82 1aj3 h LYS 96 CO -0.28 0.02 0.30 0.93 -2.00 0.00 0.00 179.45 178.42 1aj3 h GLU 97 N 0.04 1.15 -0.49 0.07 4.39 -0.34 -2.39 114.58 117.00 1aj3 h GLU 97 Ca 0.10 -0.21 0.02 0.00 0.34 0.00 0.00 59.36 59.62 1aj3 h GLU 97 Cb 0.14 -0.19 -0.03 0.00 -0.10 0.00 0.00 28.75 28.57 1aj3 h GLU 97 CO -0.19 0.93 0.30 1.25 -1.16 0.00 0.00 179.01 180.14 1aj3 h LEU 98 N 1.12 0.48 0.07 1.33 5.85 -0.45 -0.48 115.31 123.24 1aj3 h LEU 98 Ca 0.26 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.99 1aj3 h LEU 98 Cb 0.21 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.13 1aj3 h LEU 98 CO -0.02 0.34 -0.14 0.50 -0.34 0.00 0.00 178.44 178.77 1aj3 h LYS 99 N 0.59 -0.27 -0.13 1.25 3.11 -0.54 -0.20 116.57 120.37 1aj3 h LYS 99 Ca 0.20 0.02 0.05 0.00 -2.81 0.00 0.00 60.65 58.10 1aj3 h LYS 99 Cb 0.02 0.06 -0.06 0.00 -1.00 0.00 0.00 32.23 31.25 1aj3 h LYS 99 CO -0.09 -0.18 -0.23 1.96 -2.81 0.00 0.00 179.45 178.11 1aj3 h GLN 100 N -0.28 -0.28 -0.52 1.90 7.50 -1.08 -0.65 115.11 121.71 1aj3 h GLN 100 Ca 0.03 0.02 0.10 0.00 0.50 0.00 0.00 58.65 59.29 1aj3 h GLN 100 Cb 0.30 0.06 -0.08 0.00 0.05 0.00 0.00 27.48 27.81 1aj3 h GLN 100 CO -0.09 -0.18 0.04 -0.07 -1.50 0.00 0.00 178.83 177.02 1aj3 h LEU 101 N -0.29 -0.15 -0.45 1.46 3.38 -0.77 -1.11 115.31 117.39 1aj3 h LEU 101 Ca 0.10 0.11 0.05 0.00 0.09 0.00 0.00 57.88 58.24 1aj3 h LEU 101 Cb 0.43 0.19 -0.05 0.00 0.09 0.00 0.00 40.66 41.33 1aj3 h LEU 101 CO -0.30 -0.05 0.17 0.00 0.09 0.00 0.00 178.44 178.35 1aj3 h ALA 102 N 1.45 0.54 -0.59 1.53 0.00 -0.23 -1.81 119.26 120.15 1aj3 h ALA 102 Ca 0.26 0.05 0.06 0.00 0.00 0.00 0.00 54.91 55.28 1aj3 h ALA 102 Cb 0.39 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.15 1aj3 h ALA 102 CO -0.41 -0.22 0.30 0.00 0.00 0.00 0.00 179.25 178.92 1aj3 h ALA 103 N 1.29 0.77 -0.20 0.00 0.00 -0.03 -2.28 119.26 118.81 1aj3 h ALA 103 Ca 0.21 0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.18 1aj3 h ALA 103 Cb 0.19 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1aj3 h ALA 103 CO -0.20 -0.05 -0.02 0.00 0.00 0.00 0.00 179.25 178.98 1aj3 h ALA 104 N 1.33 0.16 -0.79 0.00 0.00 -0.52 -0.72 119.26 118.72 1aj3 h ALA 104 Ca 0.27 0.06 0.17 0.00 0.00 0.00 0.00 54.91 55.41 1aj3 h ALA 104 Cb 0.19 0.11 -0.11 0.00 0.00 0.00 0.00 17.79 17.99 1aj3 h ALA 104 CO -0.19 -0.45 0.28 0.00 0.00 0.00 0.00 179.25 178.89 1aj3 h ARG 105 N 0.04 0.36 -0.60 0.00 2.47 -0.80 0.44 114.38 116.30 1aj3 h ARG 105 Ca 0.09 -0.02 -0.05 0.00 -1.26 0.00 0.00 59.98 58.74 1aj3 h ARG 105 Cb 0.13 -0.08 -0.03 0.00 -1.65 0.00 0.00 29.97 28.34 1aj3 h ARG 105 CO -0.17 0.24 0.17 0.78 0.56 0.00 0.00 179.97 181.55 1aj3 h GLY 106 N 0.37 0.97 1.00 0.04 0.00 -0.93 -3.52 103.07 101.01 1aj3 h GLY 106 Ca 0.45 -0.55 0.00 0.00 0.00 0.00 0.00 47.33 47.23 1aj3 h GLY 106 CO -0.48 0.52 0.00 0.61 0.00 0.00 0.00 176.54 177.19