#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 -0.09 -0.71 -0.41 4.20 -2.05 -1.53 115.11 114.52 1aj3 h GLN 11 Ca 0.00 0.01 0.15 0.00 0.06 0.00 0.00 58.65 58.87 1aj3 h GLN 11 Cb 0.00 0.02 -0.12 0.00 0.30 0.00 0.00 27.48 27.68 1aj3 h GLN 11 CO 0.00 -0.06 -0.03 0.35 -0.67 0.00 0.00 178.83 178.41 1aj3 h PHE 12 N -0.10 -0.12 -0.39 2.96 3.57 -2.03 0.45 116.94 121.28 1aj3 h PHE 12 Ca 0.02 0.05 0.08 0.00 3.53 0.00 0.00 57.97 61.66 1aj3 h PHE 12 Cb 0.13 0.16 -0.08 0.00 2.79 0.00 0.00 35.95 38.95 1aj3 h PHE 12 CO -0.13 -0.23 -0.16 0.35 -2.23 0.00 0.00 178.31 175.91 1aj3 h PHE 13 N 0.08 -0.39 0.08 0.41 3.57 -1.76 0.19 116.94 119.14 1aj3 h PHE 13 Ca 0.37 0.04 0.01 0.00 3.53 0.00 0.00 57.97 61.92 1aj3 h PHE 13 Cb 0.63 0.23 -0.02 0.00 2.79 0.00 0.00 35.95 39.58 1aj3 h PHE 13 CO -0.44 -0.24 -0.13 -0.09 -2.23 0.00 0.00 178.31 175.18 1aj3 h ARG 14 N -0.08 -0.25 -0.69 1.11 9.65 0.54 -0.75 114.38 123.91 1aj3 h ARG 14 Ca 0.19 0.02 0.14 0.00 -1.10 0.00 0.00 59.98 59.23 1aj3 h ARG 14 Cb 0.38 0.06 -0.13 0.00 -1.39 0.00 0.00 29.97 28.89 1aj3 h ARG 14 CO -0.45 -0.17 -0.13 -0.44 2.80 0.00 0.00 179.97 181.58 1aj3 h ASP 15 N -0.26 -0.56 0.06 -3.80 3.32 0.92 0.26 116.42 116.36 1aj3 h ASP 15 Ca 0.02 0.20 0.02 0.00 0.02 0.00 0.00 57.03 57.29 1aj3 h ASP 15 Cb 0.28 0.40 -0.03 0.00 0.22 0.00 0.00 39.33 40.20 1aj3 h ASP 15 CO -0.07 -0.21 -0.17 -0.03 -1.72 0.00 0.00 179.24 177.04 1aj3 h MET 16 N 0.02 -0.30 -0.73 3.56 4.05 -0.05 -1.36 114.93 120.12 1aj3 h MET 16 Ca 0.34 0.02 0.14 0.00 -0.28 0.00 0.00 59.70 59.92 1aj3 h MET 16 Cb 0.54 0.07 -0.09 0.00 -0.80 0.00 0.00 31.60 31.31 1aj3 h MET 16 CO -0.68 -0.20 0.27 0.22 0.23 0.00 0.00 176.91 176.75 1aj3 h ASP 17 N -0.31 0.24 -0.41 1.39 1.82 0.51 0.31 116.42 119.97 1aj3 h ASP 17 Ca 0.03 0.11 0.08 0.00 -0.39 0.00 0.00 57.03 56.86 1aj3 h ASP 17 Cb 0.35 0.10 -0.07 0.00 0.68 0.00 0.00 39.33 40.38 1aj3 h ASP 17 CO -0.12 0.09 -0.06 0.44 -1.61 0.00 0.00 179.24 177.99 1aj3 h ASP 18 N 0.42 -0.29 0.19 2.28 5.19 0.28 0.37 116.42 124.86 1aj3 h ASP 18 Ca 0.40 0.11 -0.01 0.00 -0.62 0.00 0.00 57.03 56.91 1aj3 h ASP 18 Cb 0.60 0.22 -0.00 0.00 0.18 0.00 0.00 39.33 40.33 1aj3 h ASP 18 CO -0.40 -0.10 -0.11 -0.33 -3.12 0.00 0.00 179.24 175.18 1aj3 h GLU 19 N 0.05 -0.27 -0.90 3.56 5.08 0.21 -0.64 114.58 121.67 1aj3 h GLU 19 Ca 0.20 0.02 0.21 0.00 -1.00 0.00 0.00 59.36 58.79 1aj3 h GLU 19 Cb 0.30 0.06 -0.17 0.00 0.50 0.00 0.00 28.75 29.44 1aj3 h GLU 19 CO -0.38 -0.18 -0.07 1.49 -1.00 0.00 0.00 179.01 178.86 1aj3 h GLU 20 N -0.28 0.03 -0.04 2.33 4.81 0.64 0.82 114.58 122.89 1aj3 h GLU 20 Ca -0.02 -0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1aj3 h GLU 20 Cb 0.23 -0.01 -0.00 0.00 0.63 0.00 0.00 28.75 29.60 1aj3 h GLU 20 CO 0.03 0.02 0.02 1.03 -0.73 0.00 0.00 179.01 179.38 1aj3 h SER 21 N 0.03 0.05 -0.99 1.04 0.87 -0.39 -2.12 113.55 112.04 1aj3 h SER 21 Ca 0.49 -0.09 0.20 0.00 -1.23 0.00 0.00 61.79 61.16 1aj3 h SER 21 Cb 0.88 -0.01 -0.10 0.00 -0.44 0.00 0.00 62.40 62.74 1aj3 h SER 21 CO -0.86 0.13 0.62 -0.25 -0.53 0.00 0.00 176.83 175.94 1aj3 h TRP 22 N -0.03 0.89 0.65 2.24 7.01 0.19 0.10 115.95 127.00 1aj3 h TRP 22 Ca 0.01 0.03 -0.03 0.00 2.11 0.00 0.00 58.89 61.01 1aj3 h TRP 22 Cb 0.09 -0.27 -0.00 0.00 -2.10 0.00 0.00 29.16 26.88 1aj3 h TRP 22 CO -0.04 0.19 -0.36 0.82 -2.79 0.00 0.00 178.44 176.25 1aj3 h ILE 23 N 0.63 0.26 -0.82 2.65 1.08 0.56 1.11 117.51 122.98 1aj3 h ILE 23 Ca 0.56 0.00 0.13 0.00 -0.39 0.00 0.00 64.86 65.16 1aj3 h ILE 23 Cb 1.06 0.26 -0.09 0.00 -3.07 0.00 0.00 36.82 34.98 1aj3 h ILE 23 CO -0.32 0.00 0.42 0.11 -0.69 0.00 0.00 178.15 177.67 1aj3 h LYS 24 N -0.94 0.61 -0.27 2.37 1.57 -0.73 0.31 116.57 119.49 1aj3 h LYS 24 Ca -0.08 -0.04 -0.12 0.00 -1.87 0.00 0.00 60.65 58.55 1aj3 h LYS 24 Cb 0.75 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.91 1aj3 h LYS 24 CO 0.11 0.40 -0.31 0.93 -0.57 0.00 0.00 179.45 180.01 1aj3 h GLU 25 N 0.63 0.57 -0.39 3.15 5.08 -0.64 -2.76 114.58 120.23 1aj3 h GLU 25 Ca 0.43 -0.25 -0.11 0.00 -1.00 0.00 0.00 59.36 58.44 1aj3 h GLU 25 Cb 0.57 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.80 1aj3 h GLU 25 CO -0.34 0.82 -0.18 -0.22 -1.00 0.00 0.00 179.01 178.10 1aj3 h LYS 26 N 0.49 0.80 -0.59 2.33 1.63 0.36 -2.73 116.57 118.87 1aj3 h LYS 26 Ca 0.06 -0.35 0.06 0.00 -0.85 0.00 0.00 60.65 59.58 1aj3 h LYS 26 Cb 0.79 -0.03 -0.05 0.00 -0.60 0.00 0.00 32.23 32.34 1aj3 h LYS 26 CO 0.06 0.97 0.29 -0.22 -3.45 0.00 0.00 179.45 177.10 1aj3 h LYS 27 N 0.60 0.53 -0.63 1.90 3.64 -0.38 -1.23 116.57 121.00 1aj3 h LYS 27 Ca 0.09 -0.03 0.02 0.00 -1.27 0.00 0.00 60.65 59.45 1aj3 h LYS 27 Cb 0.73 -0.12 -0.04 0.00 -0.41 0.00 0.00 32.23 32.39 1aj3 h LYS 27 CO 0.05 0.35 0.40 1.25 -2.27 0.00 0.00 179.45 179.24 1aj3 h LEU 28 N 0.54 0.68 -0.33 5.20 5.85 -1.38 -2.00 115.31 123.87 1aj3 h LEU 28 Ca 0.27 -0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.99 1aj3 h LEU 28 Cb 0.21 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.07 1aj3 h LEU 28 CO -0.20 0.48 0.20 -0.07 -0.34 0.00 0.00 178.44 178.51 1aj3 h LEU 29 N 0.81 0.34 -0.67 2.25 -0.00 -1.03 -2.50 115.31 114.50 1aj3 h LEU 29 Ca 0.25 -0.00 0.07 0.00 -0.00 0.00 0.00 57.88 58.19 1aj3 h LEU 29 Cb -0.03 -0.08 -0.06 0.00 -0.00 0.00 0.00 40.66 40.50 1aj3 h LEU 29 CO -0.08 0.25 0.36 1.62 -0.00 0.00 0.00 178.44 180.59 1aj3 h VAL 30 N 0.42 0.94 -0.62 1.22 3.04 -0.86 -0.74 116.25 119.65 1aj3 h VAL 30 Ca 0.12 -0.23 0.10 0.00 -1.01 0.00 0.00 66.70 65.69 1aj3 h VAL 30 Cb -0.03 0.22 -0.04 0.00 -2.01 0.00 0.00 31.29 29.44 1aj3 h VAL 30 CO -0.04 0.12 0.42 0.28 -1.01 0.00 0.00 177.57 177.33 1aj3 h SER 31 N 0.66 0.40 0.03 3.17 0.02 -0.94 -0.66 113.55 116.22 1aj3 h SER 31 Ca 0.31 0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 61.26 1aj3 h SER 31 Cb 0.22 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 62.69 1aj3 h SER 31 CO -0.20 0.24 -0.01 0.28 -1.14 0.00 0.00 176.83 176.00 1aj3 h SER 32 N 0.45 -0.03 -0.77 3.07 0.02 -0.89 -3.33 113.55 112.06 1aj3 h SER 32 Ca 0.29 -0.71 0.09 0.00 -0.84 0.00 0.00 61.79 60.62 1aj3 h SER 32 Cb 0.53 0.01 -0.07 0.00 0.14 0.00 0.00 62.40 63.01 1aj3 h SER 32 CO -0.08 0.75 0.42 -0.33 -1.14 0.00 0.00 176.83 176.44 1aj3 h GLU 33 N -0.86 0.69 -3.98 3.45 5.08 -0.87 -3.21 114.58 114.88 1aj3 h GLU 33 Ca -0.00 -0.04 -0.67 0.00 -1.00 0.00 0.00 59.36 57.64 1aj3 h GLU 33 Cb 0.74 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.82 1aj3 h GLU 33 CO 0.01 0.46 2.99 -0.40 -1.00 0.00 0.00 179.01 181.06 1aj3 n ASP 34 N -4.79 4.14 0.07 1.42 5.68 -0.29 -3.75 116.55 119.02 1aj3 n ASP 34 Ca 0.12 -2.74 0.00 0.00 -0.50 0.00 0.00 54.79 51.67 1aj3 n ASP 34 Cb 0.27 -1.48 0.00 0.00 -1.14 0.00 0.00 41.12 38.76 1aj3 n ASP 34 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1aj3 n TYR 35 N 6.06 -2.85 -4.63 2.11 4.19 -1.21 -4.94 117.16 115.89 1aj3 n TYR 35 Ca 0.54 0.47 0.00 0.00 3.31 0.00 0.00 57.90 62.23 1aj3 n TYR 35 Cb 0.36 1.47 0.00 0.00 0.49 0.00 0.00 39.34 41.67 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 1aj3 n GLY 36 N -1.47 0.72 3.79 2.98 0.00 -1.25 -4.18 105.19 105.79 1aj3 n GLY 36 Ca 0.00 -0.76 -0.38 0.00 0.00 0.00 0.00 46.02 44.88 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 4.11 0.11 1.61 3.00 -1.26 -4.88 118.95 121.64 1aj3 s ARG 37 Ca 0.00 0.43 -0.22 0.00 -1.00 0.00 0.00 55.73 54.94 1aj3 s ARG 37 Cb 0.00 -3.31 -0.05 0.00 0.00 0.00 0.00 34.95 31.59 1aj3 s ARG 37 CO 0.00 0.48 1.23 -3.47 0.00 0.00 0.00 175.30 173.53 1aj3 n ASP 38 N 2.56 -0.74 -0.41 -2.12 2.03 -1.26 0.15 116.55 116.75 1aj3 n ASP 38 Ca -0.11 1.40 0.00 0.00 0.52 0.00 0.00 54.79 56.59 1aj3 n ASP 38 Cb 0.52 -0.23 0.00 0.00 -0.72 0.00 0.00 41.12 40.68 1aj3 n ASP 38 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1aj3 n LEU 39 N -4.68 0.41 -0.16 -2.67 7.99 -1.26 -1.78 117.00 114.84 1aj3 n LEU 39 Ca 0.01 -0.20 0.00 0.00 -0.01 0.00 0.00 56.01 55.81 1aj3 n LEU 39 Cb 0.18 -0.20 0.00 0.00 -0.11 0.00 0.00 43.42 43.29 1aj3 n LEU 39 CO -0.11 0.10 0.14 0.41 -1.51 0.00 0.00 177.39 176.42 1aj3 n THR 40 N 0.12 0.00 0.04 -5.08 -1.04 0.39 -4.97 114.28 103.75 1aj3 n THR 40 Ca 0.00 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 61.90 1aj3 n THR 40 Cb 0.10 0.30 -0.05 0.00 -1.82 0.00 0.00 70.33 68.86 1aj3 n THR 40 CO 0.00 0.00 0.00 1.23 -0.64 0.00 0.00 175.07 175.66 1aj3 h GLY 41 N 0.00 -0.48 0.47 3.41 0.00 0.76 0.34 103.07 107.58 1aj3 h GLY 41 Ca 0.00 0.37 -0.01 0.00 0.00 0.00 0.00 47.33 47.70 1aj3 h GLY 41 CO 0.00 -0.23 -0.49 -2.08 0.00 0.00 0.00 176.54 173.74 1aj3 h VAL 42 N -0.44 0.04 -0.36 4.60 2.07 -1.86 0.30 116.25 120.60 1aj3 h VAL 42 Ca 0.07 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.63 1aj3 h VAL 42 Cb 0.54 0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.33 1aj3 h VAL 42 CO -0.28 0.00 0.24 1.56 0.02 0.00 0.00 177.57 179.11 1aj3 h GLN 43 N -0.94 0.34 -0.33 1.57 1.08 -1.93 -1.15 115.11 113.74 1aj3 h GLN 43 Ca -0.05 -0.02 -0.17 0.00 -1.45 0.00 0.00 58.65 56.97 1aj3 h GLN 43 Cb 0.84 -0.08 -0.00 0.00 -0.05 0.00 0.00 27.48 28.19 1aj3 h GLN 43 CO -0.10 0.22 -0.45 -0.97 -0.95 0.00 0.00 178.83 176.59 1aj3 h ASN 44 N 0.35 0.94 0.10 1.46 -1.24 0.33 -2.17 115.58 115.35 1aj3 h ASN 44 Ca 0.15 -0.45 -0.01 0.00 0.71 0.00 0.00 56.30 56.70 1aj3 h ASN 44 Cb 0.17 -0.27 0.00 0.00 0.73 0.00 0.00 38.32 38.95 1aj3 h ASN 44 CO -0.03 1.24 -0.05 0.25 -1.29 0.00 0.00 177.43 177.55 1aj3 h LEU 45 N 0.69 -0.12 -0.48 0.34 7.12 0.65 0.79 115.31 124.30 1aj3 h LEU 45 Ca 0.04 -0.15 0.08 0.00 0.13 0.00 0.00 57.88 57.98 1aj3 h LEU 45 Cb 1.03 0.03 -0.07 0.00 -0.53 0.00 0.00 40.66 41.13 1aj3 h LEU 45 CO 0.10 0.08 0.10 -0.09 -0.13 0.00 0.00 178.44 178.50 1aj3 h ARG 46 N -0.32 0.23 -0.27 1.25 2.43 -1.25 0.29 114.38 116.73 1aj3 h ARG 46 Ca -0.01 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.13 1aj3 h ARG 46 Cb 0.26 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.75 1aj3 h ARG 46 CO 0.02 0.15 0.12 0.87 -1.51 0.00 0.00 179.97 179.62 1aj3 h LYS 47 N 0.23 0.40 -0.53 0.20 1.57 -1.27 -2.61 116.57 114.57 1aj3 h LYS 47 Ca 0.24 -0.07 0.04 0.00 -1.87 0.00 0.00 60.65 58.99 1aj3 h LYS 47 Cb 0.31 -0.07 -0.04 0.00 0.08 0.00 0.00 32.23 32.50 1aj3 h LYS 47 CO -0.31 0.42 0.28 -0.22 -0.57 0.00 0.00 179.45 179.04 1aj3 h LYS 48 N 0.30 0.52 -0.40 3.15 3.11 -0.06 -2.17 116.57 121.01 1aj3 h LYS 48 Ca 0.09 -0.03 0.08 0.00 -2.81 0.00 0.00 60.65 57.98 1aj3 h LYS 48 Cb 0.16 -0.12 -0.09 0.00 -1.00 0.00 0.00 32.23 31.18 1aj3 h LYS 48 CO -0.01 0.34 -0.31 1.25 -2.81 0.00 0.00 179.45 177.91 1aj3 h HIS 49 N 0.54 -0.85 -0.62 1.91 2.76 -0.14 1.26 115.15 119.99 1aj3 h HIS 49 Ca 0.23 0.06 0.12 0.00 -2.20 0.00 0.00 60.37 58.57 1aj3 h HIS 49 Cb 0.13 0.43 -0.09 0.00 1.55 0.00 0.00 27.41 29.44 1aj3 h HIS 49 CO -0.10 -0.37 0.16 -0.22 -1.30 0.00 0.00 177.93 176.10 1aj3 h LYS 50 N -0.24 0.29 0.00 5.26 3.11 -1.06 0.46 116.57 124.39 1aj3 h LYS 50 Ca 0.18 -0.02 -0.06 0.00 -2.81 0.00 0.00 60.65 57.94 1aj3 h LYS 50 Cb 0.53 -0.06 -0.01 0.00 -1.00 0.00 0.00 32.23 31.69 1aj3 h LYS 50 CO -0.54 0.19 -0.27 -0.09 -2.81 0.00 0.00 179.45 175.93 1aj3 h ARG 51 N 0.30 0.00 -0.26 1.90 2.43 -0.24 -2.93 114.38 115.57 1aj3 h ARG 51 Ca 0.33 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.49 1aj3 h ARG 51 Cb 0.49 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.02 1aj3 h ARG 51 CO -0.40 0.27 0.11 1.25 -1.51 0.00 0.00 179.97 179.69 1aj3 h LEU 52 N 0.00 0.36 -0.48 3.80 6.46 0.61 -0.93 115.31 125.13 1aj3 h LEU 52 Ca -0.00 -0.16 0.08 0.00 -0.12 0.00 0.00 57.88 57.68 1aj3 h LEU 52 Cb 0.67 -0.09 -0.07 0.00 -0.73 0.00 0.00 40.66 40.44 1aj3 h LEU 52 CO 0.04 0.42 0.08 -0.33 -0.62 0.00 0.00 178.44 178.02 1aj3 h GLU 53 N 0.27 0.21 -0.18 1.25 3.07 -1.06 0.87 114.58 119.02 1aj3 h GLU 53 Ca 0.09 -0.01 0.04 0.00 -0.50 0.00 0.00 59.36 58.97 1aj3 h GLU 53 Cb 0.17 -0.05 -0.04 0.00 -0.84 0.00 0.00 28.75 28.00 1aj3 h GLU 53 CO -0.01 0.14 -0.06 0.00 -1.40 0.00 0.00 179.01 177.68 1aj3 h ALA 54 N 1.38 0.09 0.01 3.43 0.00 -1.47 0.92 119.26 123.64 1aj3 h ALA 54 Ca 0.24 0.07 0.03 0.00 0.00 0.00 0.00 54.91 55.25 1aj3 h ALA 54 Cb 0.33 0.17 -0.05 0.00 0.00 0.00 0.00 17.79 18.23 1aj3 h ALA 54 CO -0.33 -0.50 -0.39 0.93 0.00 0.00 0.00 179.25 178.97 1aj3 h GLU 55 N -0.03 -0.53 -0.83 0.00 5.08 0.10 -1.09 114.58 117.28 1aj3 h GLU 55 Ca 0.09 0.04 0.11 0.00 -1.00 0.00 0.00 59.36 58.60 1aj3 h GLU 55 Cb 0.17 0.12 -0.06 0.00 0.50 0.00 0.00 28.75 29.48 1aj3 h GLU 55 CO -0.20 -0.36 0.54 -0.07 -1.00 0.00 0.00 179.01 177.92 1aj3 h LEU 56 N -0.55 0.67 -1.34 1.33 3.38 -0.53 -1.00 115.31 117.25 1aj3 h LEU 56 Ca 0.05 0.02 0.08 0.00 0.09 0.00 0.00 57.88 58.12 1aj3 h LEU 56 Cb 0.63 -0.11 -0.05 0.00 0.09 0.00 0.00 40.66 41.22 1aj3 h LEU 56 CO -0.29 0.38 0.51 0.00 0.09 0.00 0.00 178.44 179.12 1aj3 h ALA 57 N 1.59 1.71 0.08 1.53 0.00 0.48 -0.30 119.26 124.36 1aj3 h ALA 57 Ca 0.39 -0.02 -0.27 0.00 0.00 0.00 0.00 54.91 55.02 1aj3 h ALA 57 Cb 0.52 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 1aj3 h ALA 57 CO -0.16 0.15 -1.29 0.00 0.00 0.00 0.00 179.25 177.95 1aj3 h ALA 58 N 1.59 0.25 0.00 0.00 0.00 -0.78 -3.31 119.26 117.01 1aj3 h ALA 58 Ca 0.34 -0.99 -0.05 0.00 0.00 0.00 0.00 54.91 54.22 1aj3 h ALA 58 Cb 0.34 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1aj3 h ALA 58 CO -0.12 1.13 -0.22 0.45 0.00 0.00 0.00 179.25 180.49 1aj3 h HIS 59 N 0.05 0.00 0.51 0.00 -0.00 -0.74 -2.81 115.15 112.16 1aj3 h HIS 59 Ca -0.14 0.00 -0.02 0.00 -0.00 0.00 0.00 60.37 60.20 1aj3 h HIS 59 Cb 1.94 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 29.35 1aj3 h HIS 59 CO 0.04 0.22 -0.24 0.93 -0.00 0.00 0.00 177.93 178.88 1aj3 h GLU 60 N 0.00 -0.66 -0.52 2.45 3.07 -1.16 -2.22 114.58 115.55 1aj3 h GLU 60 Ca -0.00 0.04 0.04 0.00 -0.50 0.00 0.00 59.36 58.94 1aj3 h GLU 60 Cb 0.84 0.15 -0.03 0.00 -0.84 0.00 0.00 28.75 28.87 1aj3 h GLU 60 CO 0.03 -0.44 0.34 -1.35 -1.40 0.00 0.00 179.01 176.19 1aj3 h PRO 61 N -1.03 0.54 0.74 2.33 0.11 -1.68 0.26 132.00 133.27 1aj3 h PRO 61 Ca -0.07 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 65.97 1aj3 h PRO 61 Cb 0.52 -0.12 0.01 0.00 0.11 0.00 0.00 31.00 31.52 1aj3 h PRO 61 CO 0.11 0.36 -0.36 0.00 -0.21 0.00 0.00 178.00 177.91 1aj3 h ALA 62 N 1.71 -1.00 -0.22 -0.75 0.00 -1.53 0.31 119.26 117.79 1aj3 h ALA 62 Ca 0.21 -0.23 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 1aj3 h ALA 62 Cb 0.14 0.39 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1aj3 h ALA 62 CO -0.06 -1.02 -0.02 0.82 0.00 0.00 0.00 179.25 178.98 1aj3 h ILE 63 N -1.07 1.26 0.16 0.00 2.04 -1.22 -2.67 117.51 116.02 1aj3 h ILE 63 Ca -0.10 -0.93 0.00 0.00 1.00 0.00 0.00 64.86 64.83 1aj3 h ILE 63 Cb 0.78 1.45 -0.01 0.00 -0.74 0.00 0.00 36.82 38.29 1aj3 h ILE 63 CO 0.17 0.29 -0.16 1.56 0.00 0.00 0.00 178.15 180.01 1aj3 h GLN 64 N 0.15 -0.33 -0.69 2.37 1.08 -0.98 -0.65 115.11 116.05 1aj3 h GLN 64 Ca 0.06 0.02 0.15 0.00 -1.45 0.00 0.00 58.65 57.43 1aj3 h GLN 64 Cb 0.43 0.08 -0.11 0.00 -0.05 0.00 0.00 27.48 27.83 1aj3 h GLN 64 CO 0.01 -0.22 0.09 0.78 -0.95 0.00 0.00 178.83 178.54 1aj3 h GLY 65 N -0.34 0.86 0.94 3.46 0.00 -0.37 0.12 103.07 107.73 1aj3 h GLY 65 Ca 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 47.33 47.35 1aj3 h GLY 65 CO -0.04 -0.21 0.13 -2.08 0.00 0.00 0.00 176.54 174.34 1aj3 h VAL 66 N 0.19 1.13 -0.24 4.60 2.07 -1.10 -0.14 116.25 122.76 1aj3 h VAL 66 Ca 0.38 -0.36 0.06 0.00 0.82 0.00 0.00 66.70 67.60 1aj3 h VAL 66 Cb 0.64 0.91 -0.07 0.00 -1.52 0.00 0.00 31.29 31.25 1aj3 h VAL 66 CO -0.54 0.13 -0.23 0.25 0.02 0.00 0.00 177.57 177.21 1aj3 h LEU 67 N 0.29 -0.72 -0.26 2.57 6.46 0.56 0.11 115.31 124.32 1aj3 h LEU 67 Ca 0.09 0.13 0.04 0.00 -0.12 0.00 0.00 57.88 58.03 1aj3 h LEU 67 Cb 0.09 0.35 -0.04 0.00 -0.73 0.00 0.00 40.66 40.32 1aj3 h LEU 67 CO -0.01 -0.26 0.00 0.44 -0.62 0.00 0.00 178.44 177.98 1aj3 h ASP 68 N -0.23 -0.10 -0.49 1.25 3.32 -0.62 -2.02 116.42 117.53 1aj3 h ASP 68 Ca 0.14 0.06 0.10 0.00 0.02 0.00 0.00 57.03 57.34 1aj3 h ASP 68 Cb 0.44 0.10 -0.08 0.00 0.22 0.00 0.00 39.33 40.01 1aj3 h ASP 68 CO -0.37 -0.02 -0.04 0.74 -1.72 0.00 0.00 179.24 177.83 1aj3 h THR 69 N 0.08 0.58 -0.39 0.35 2.02 0.10 -0.02 112.91 115.64 1aj3 h THR 69 Ca 0.12 -0.03 0.08 0.00 0.77 0.00 0.00 66.41 67.36 1aj3 h THR 69 Cb 0.16 0.50 -0.08 0.00 -1.74 0.00 0.00 68.15 66.99 1aj3 h THR 69 CO -0.21 0.01 -0.12 1.23 0.37 0.00 0.00 175.52 176.80 1aj3 h GLY 70 N 0.07 0.23 1.07 2.16 0.00 -0.13 0.25 103.07 106.73 1aj3 h GLY 70 Ca 0.24 0.16 0.08 0.00 0.00 0.00 0.00 47.33 47.81 1aj3 h GLY 70 CO -0.44 -0.16 0.42 1.70 0.00 0.00 0.00 176.54 178.06 1aj3 h LYS 71 N -0.04 0.55 0.05 4.80 3.11 -0.66 -1.82 116.57 122.57 1aj3 h LYS 71 Ca 0.19 -0.03 -0.00 0.00 -2.81 0.00 0.00 60.65 57.99 1aj3 h LYS 71 Cb 0.33 -0.12 -0.00 0.00 -1.00 0.00 0.00 32.23 31.43 1aj3 h LYS 71 CO -0.42 0.36 -0.03 -0.22 -2.81 0.00 0.00 179.45 176.33 1aj3 h LYS 72 N 0.57 -0.08 -0.95 1.90 3.11 0.13 -2.31 116.57 118.93 1aj3 h LYS 72 Ca 0.29 0.01 0.21 0.00 -2.81 0.00 0.00 60.65 58.34 1aj3 h LYS 72 Cb 0.38 0.02 -0.11 0.00 -1.00 0.00 0.00 32.23 31.52 1aj3 h LYS 72 CO -0.09 -0.06 0.52 -0.07 -2.81 0.00 0.00 179.45 176.95 1aj3 h LEU 73 N -0.09 0.60 -0.18 5.20 3.38 -0.37 -0.59 115.31 123.26 1aj3 h LEU 73 Ca -0.00 0.12 0.02 0.00 0.09 0.00 0.00 57.88 58.11 1aj3 h LEU 73 Cb 0.07 0.03 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 1aj3 h LEU 73 CO 0.00 0.15 0.06 -1.28 0.09 0.00 0.00 178.44 177.46 1aj3 h SER 74 N 0.60 0.07 -0.61 -0.43 0.87 -1.24 -1.71 113.55 111.10 1aj3 h SER 74 Ca 0.57 0.02 -0.05 0.00 -1.23 0.00 0.00 61.79 61.10 1aj3 h SER 74 Cb 0.99 0.01 -0.03 0.00 -0.44 0.00 0.00 62.40 62.93 1aj3 h SER 74 CO -0.44 0.07 0.19 0.44 -0.53 0.00 0.00 176.83 176.55 1aj3 h ASP 75 N 0.15 0.92 -0.26 6.23 5.19 -0.88 0.36 116.42 128.13 1aj3 h ASP 75 Ca 0.08 -0.16 0.00 0.00 -0.62 0.00 0.00 57.03 56.33 1aj3 h ASP 75 Cb 0.05 -0.24 -0.01 0.00 0.18 0.00 0.00 39.33 39.31 1aj3 h ASP 75 CO -0.08 0.87 0.17 0.44 -3.12 0.00 0.00 179.24 177.52 1aj3 h ASP 76 N 0.95 0.31 -1.14 6.45 3.32 -0.99 -3.40 116.42 121.91 1aj3 h ASP 76 Ca 0.21 -0.01 -0.13 0.00 0.02 0.00 0.00 57.03 57.12 1aj3 h ASP 76 Cb 0.29 -0.08 -0.20 0.00 0.22 0.00 0.00 39.33 39.56 1aj3 h ASP 76 CO -0.01 0.23 -0.50 0.21 -1.72 0.00 0.00 179.24 177.45 1aj3 s ASN 77 N -5.44 -1.13 0.28 6.45 3.84 -0.67 -5.12 114.94 113.15 1aj3 s ASN 77 Ca -0.13 -1.14 -0.30 0.00 0.21 0.00 0.00 52.86 51.50 1aj3 s ASN 77 Cb 0.09 1.73 -0.13 0.00 -0.55 0.00 0.00 41.25 42.39 1aj3 s ASN 77 CO 0.70 -0.15 1.37 0.41 -2.79 0.00 0.00 177.10 176.63 1aj3 n THR 78 N 4.03 1.35 0.10 -5.21 -1.04 0.12 -4.64 114.28 108.99 1aj3 n THR 78 Ca 0.13 -0.34 0.00 0.00 -2.04 0.00 0.00 64.05 61.80 1aj3 n THR 78 Cb 0.55 -1.52 0.00 0.00 -1.82 0.00 0.00 70.33 67.54 1aj3 n THR 78 CO 0.00 0.00 0.00 -0.38 -0.64 0.00 0.00 175.07 174.05 1aj3 n ILE 79 N 1.32 0.00 -3.02 12.58 5.41 -1.26 -5.00 119.36 129.39 1aj3 n ILE 79 Ca 0.09 0.00 -0.15 0.00 1.00 0.00 0.00 62.75 63.69 1aj3 n ILE 79 Cb 0.33 -0.30 -0.01 0.00 -0.71 0.00 0.00 39.64 38.95 1aj3 n ILE 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1aj3 n GLY 80 N 1.35 2.91 0.33 7.39 0.00 -1.26 -4.97 105.19 110.94 1aj3 n GLY 80 Ca 0.00 -1.53 0.15 0.00 0.00 0.00 0.00 46.02 44.63 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 2.99 0.03 -0.11 1.61 5.09 -1.96 0.36 116.57 124.58 1aj3 h LYS 81 Ca 0.03 -0.00 0.01 0.00 0.09 0.00 0.00 60.65 60.78 1aj3 h LYS 81 Cb 1.04 -0.01 -0.01 0.00 0.10 0.00 0.00 32.23 33.35 1aj3 h LYS 81 CO 0.49 0.02 0.03 1.05 -2.09 0.00 0.00 179.45 178.96 1aj3 h GLU 82 N 0.04 0.08 -0.43 0.07 9.09 -1.99 -0.75 114.58 120.69 1aj3 h GLU 82 Ca 0.59 -0.00 0.08 0.00 0.05 0.00 0.00 59.36 60.08 1aj3 h GLU 82 Cb 1.24 -0.02 -0.07 0.00 -1.65 0.00 0.00 28.75 28.25 1aj3 h GLU 82 CO -0.87 0.05 0.01 1.49 0.05 0.00 0.00 179.01 179.75 1aj3 h GLU 83 N 0.08 0.12 0.05 1.06 4.22 -0.76 0.05 114.58 119.40 1aj3 h GLU 83 Ca 0.05 -0.01 0.02 0.00 0.08 0.00 0.00 59.36 59.50 1aj3 h GLU 83 Cb 0.03 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 1aj3 h GLU 83 CO -0.05 0.08 -0.18 0.82 -2.18 0.00 0.00 179.01 177.50 1aj3 h ILE 84 N 0.12 0.58 -0.91 2.32 2.04 -0.87 -1.29 117.51 119.50 1aj3 h ILE 84 Ca 0.21 0.00 0.16 0.00 1.00 0.00 0.00 64.86 66.23 1aj3 h ILE 84 Cb 0.30 0.58 -0.10 0.00 -0.74 0.00 0.00 36.82 36.86 1aj3 h ILE 84 CO -0.34 0.00 0.50 -0.61 0.00 0.00 0.00 178.15 177.69 1aj3 h GLN 85 N -0.32 0.66 0.03 2.37 -0.00 -0.36 0.16 115.11 117.65 1aj3 h GLN 85 Ca 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1aj3 h GLN 85 Cb 0.36 -0.15 0.00 0.00 0.00 0.00 0.00 27.48 27.70 1aj3 h GLN 85 CO -0.14 0.44 -0.02 0.37 0.00 0.00 0.00 178.83 179.49 1aj3 h GLN 86 N 0.68 -0.04 -0.35 1.69 5.75 -0.19 0.44 115.11 123.09 1aj3 h GLN 86 Ca 0.50 0.00 -0.01 0.00 -0.15 0.00 0.00 58.65 59.00 1aj3 h GLN 86 Cb 0.73 0.01 -0.02 0.00 1.07 0.00 0.00 27.48 29.28 1aj3 h GLN 86 CO -0.37 0.03 0.19 -0.09 -2.65 0.00 0.00 178.83 175.93 1aj3 h ARG 87 N -0.10 0.49 -0.34 1.69 9.65 -0.15 -2.55 114.38 123.08 1aj3 h ARG 87 Ca -0.00 -0.06 -0.09 0.00 -1.10 0.00 0.00 59.98 58.72 1aj3 h ARG 87 Cb 0.09 -0.09 -0.02 0.00 -1.39 0.00 0.00 29.97 28.56 1aj3 h ARG 87 CO 0.01 0.42 -0.17 1.25 2.80 0.00 0.00 179.97 184.27 1aj3 h LEU 88 N 0.44 0.61 -1.02 3.80 7.12 -0.62 -2.75 115.31 122.89 1aj3 h LEU 88 Ca 0.12 -0.19 0.08 0.00 0.13 0.00 0.00 57.88 58.03 1aj3 h LEU 88 Cb 0.07 -0.17 -0.07 0.00 -0.53 0.00 0.00 40.66 39.96 1aj3 h LEU 88 CO -0.02 0.80 0.64 0.00 -0.13 0.00 0.00 178.44 179.73 1aj3 h ALA 89 N 1.26 1.45 -0.21 1.25 0.00 0.25 -1.71 119.26 121.55 1aj3 h ALA 89 Ca 0.09 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.01 1aj3 h ALA 89 Cb 0.61 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 1aj3 h ALA 89 CO 0.04 0.37 0.07 1.96 0.00 0.00 0.00 179.25 181.69 1aj3 h GLN 90 N 1.11 0.17 -0.28 0.00 4.20 -1.15 -1.36 115.11 117.79 1aj3 h GLN 90 Ca 0.45 -0.01 0.07 0.00 0.06 0.00 0.00 58.65 59.22 1aj3 h GLN 90 Cb 0.28 -0.04 -0.07 0.00 0.30 0.00 0.00 27.48 27.96 1aj3 h GLN 90 CO -0.20 0.11 -0.17 0.35 -0.67 0.00 0.00 178.83 178.25 1aj3 h PHE 91 N 0.17 -0.42 -0.51 2.96 3.57 -1.32 -0.97 116.94 120.42 1aj3 h PHE 91 Ca 0.09 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.63 1aj3 h PHE 91 Cb 0.05 0.23 -0.03 0.00 2.79 0.00 0.00 35.95 39.00 1aj3 h PHE 91 CO -0.12 -0.24 0.33 -0.24 -2.23 0.00 0.00 178.31 175.81 1aj3 h VAL 92 N -0.14 1.14 -0.33 1.41 3.04 -1.19 -0.84 116.25 119.34 1aj3 h VAL 92 Ca 0.15 -0.28 0.07 0.00 -1.01 0.00 0.00 66.70 65.64 1aj3 h VAL 92 Cb 0.37 0.41 -0.07 0.00 -2.01 0.00 0.00 31.29 29.99 1aj3 h VAL 92 CO -0.37 0.14 -0.13 -0.78 -1.01 0.00 0.00 177.57 175.41 1aj3 h ASP 93 N 0.69 -0.46 0.02 3.17 1.82 -0.42 0.40 116.42 121.64 1aj3 h ASP 93 Ca 0.19 0.12 0.01 0.00 -0.39 0.00 0.00 57.03 56.95 1aj3 h ASP 93 Cb -0.06 0.27 -0.01 0.00 0.68 0.00 0.00 39.33 40.21 1aj3 h ASP 93 CO -0.04 -0.17 -0.05 -0.74 -1.61 0.00 0.00 179.24 176.64 1aj3 h HIS 94 N -0.07 -0.12 -0.74 0.28 2.76 -0.85 -0.74 115.15 115.66 1aj3 h HIS 94 Ca 0.17 0.00 0.12 0.00 -2.20 0.00 0.00 60.37 58.46 1aj3 h HIS 94 Cb 0.33 0.05 -0.08 0.00 1.55 0.00 0.00 27.41 29.25 1aj3 h HIS 94 CO -0.35 -0.08 0.34 2.35 -1.30 0.00 0.00 177.93 178.89 1aj3 h TRP 95 N -0.10 0.59 0.43 5.26 -0.00 -0.32 0.01 115.95 121.81 1aj3 h TRP 95 Ca 0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 58.89 58.93 1aj3 h TRP 95 Cb 0.11 -0.15 -0.02 0.00 -0.00 0.00 0.00 29.16 29.10 1aj3 h TRP 95 CO -0.11 0.14 -0.35 -0.22 -0.00 0.00 0.00 178.44 177.91 1aj3 h LYS 96 N 0.53 -0.75 -0.73 2.65 1.63 0.39 -0.19 116.57 120.09 1aj3 h LYS 96 Ca 0.39 0.05 0.16 0.00 -0.85 0.00 0.00 60.65 60.41 1aj3 h LYS 96 Cb 0.52 0.17 -0.12 0.00 -0.60 0.00 0.00 32.23 32.20 1aj3 h LYS 96 CO -0.34 -0.50 0.08 1.49 -3.45 0.00 0.00 179.45 176.73 1aj3 h GLU 97 N -0.78 0.17 0.30 1.90 4.57 -0.17 0.14 114.58 120.72 1aj3 h GLU 97 Ca -0.04 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.13 1aj3 h GLU 97 Cb 0.67 -0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 29.20 1aj3 h GLU 97 CO -0.01 0.11 -0.31 -0.07 -1.18 0.00 0.00 179.01 177.54 1aj3 h LEU 98 N 0.17 -0.85 -0.66 1.64 4.07 -0.43 0.20 115.31 119.44 1aj3 h LEU 98 Ca 0.41 0.08 0.12 0.00 0.08 0.00 0.00 57.88 58.57 1aj3 h LEU 98 Cb 0.71 0.29 -0.09 0.00 1.08 0.00 0.00 40.66 42.66 1aj3 h LEU 98 CO -0.58 -0.44 0.21 0.50 -1.08 0.00 0.00 178.44 177.04 1aj3 h LYS 99 N -0.65 0.34 0.14 1.13 3.11 0.39 -0.17 116.57 120.86 1aj3 h LYS 99 Ca -0.01 -0.02 0.01 0.00 -2.81 0.00 0.00 60.65 57.82 1aj3 h LYS 99 Cb 0.60 -0.08 -0.02 0.00 -1.00 0.00 0.00 32.23 31.73 1aj3 h LYS 99 CO -0.07 0.23 -0.20 1.96 -2.81 0.00 0.00 179.45 178.56 1aj3 h GLN 100 N 0.35 -0.38 -0.82 1.90 7.50 -0.18 -2.00 115.11 121.48 1aj3 h GLN 100 Ca 0.35 0.03 0.17 0.00 0.50 0.00 0.00 58.65 59.70 1aj3 h GLN 100 Cb 0.52 0.09 -0.11 0.00 0.05 0.00 0.00 27.48 28.03 1aj3 h GLN 100 CO -0.39 -0.25 0.34 1.25 -1.50 0.00 0.00 178.83 178.27 1aj3 h LEU 101 N -0.40 0.30 0.08 1.46 5.85 0.61 -0.97 115.31 122.25 1aj3 h LEU 101 Ca 0.02 0.13 0.02 0.00 0.84 0.00 0.00 57.88 58.89 1aj3 h LEU 101 Cb 0.40 0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.49 1aj3 h LEU 101 CO -0.09 0.07 -0.30 0.00 -0.34 0.00 0.00 178.44 177.79 1aj3 h ALA 102 N 1.61 -0.48 -0.51 1.25 0.00 -0.38 0.21 119.26 120.97 1aj3 h ALA 102 Ca 0.47 -0.04 0.10 0.00 0.00 0.00 0.00 54.91 55.45 1aj3 h ALA 102 Cb 0.78 0.50 -0.09 0.00 0.00 0.00 0.00 17.79 18.98 1aj3 h ALA 102 CO -0.45 -0.83 -0.09 0.00 0.00 0.00 0.00 179.25 177.88 1aj3 h ALA 103 N 0.22 0.38 -0.71 0.00 0.00 -0.63 -0.19 119.26 118.33 1aj3 h ALA 103 Ca 0.04 0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1aj3 h ALA 103 Cb 0.54 0.35 -0.03 0.00 0.00 0.00 0.00 17.79 18.65 1aj3 h ALA 103 CO -0.20 -0.43 0.46 0.00 0.00 0.00 0.00 179.25 179.08 1aj3 h ALA 104 N 1.49 0.90 -0.76 0.00 0.00 -0.80 -2.05 119.26 118.04 1aj3 h ALA 104 Ca 0.25 -0.06 0.05 0.00 0.00 0.00 0.00 54.91 55.15 1aj3 h ALA 104 Cb 0.38 -0.29 -0.05 0.00 0.00 0.00 0.00 17.79 17.84 1aj3 h ALA 104 CO -0.50 0.33 0.50 -0.09 0.00 0.00 0.00 179.25 179.50 1aj3 h ARG 105 N 0.96 0.84 -0.54 0.00 1.12 0.10 -2.19 114.38 114.67 1aj3 h ARG 105 Ca 0.26 -0.05 0.08 0.00 -1.11 0.00 0.00 59.98 59.15 1aj3 h ARG 105 Cb -0.09 -0.19 -0.06 0.00 -0.01 0.00 0.00 29.97 29.62 1aj3 h ARG 105 CO -0.05 0.55 0.20 0.78 -3.11 0.00 0.00 179.97 178.34 1aj3 h GLY 106 N 0.86 0.73 1.00 2.80 0.00 -0.37 -3.51 103.07 104.58 1aj3 h GLY 106 Ca 0.32 -0.11 0.00 0.00 0.00 0.00 0.00 47.33 47.54 1aj3 h GLY 106 CO -0.10 0.01 0.00 -1.06 0.00 0.00 0.00 176.54 175.38