#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 0.97 -0.74 1.57 7.50 -2.05 -2.99 115.11 119.36 1aj3 h GLN 11 Ca 0.00 -0.38 0.17 0.00 0.50 0.00 0.00 58.65 58.94 1aj3 h GLN 11 Cb 0.00 -0.05 -0.12 0.00 0.05 0.00 0.00 27.48 27.36 1aj3 h GLN 11 CO 0.00 1.05 0.07 0.35 -1.50 0.00 0.00 178.83 178.81 1aj3 h PHE 12 N 0.82 0.08 -0.35 2.96 3.57 -2.03 0.20 116.94 122.20 1aj3 h PHE 12 Ca 0.12 0.05 0.08 0.00 3.53 0.00 0.00 57.97 61.75 1aj3 h PHE 12 Cb 0.71 0.08 -0.08 0.00 2.79 0.00 0.00 35.95 39.46 1aj3 h PHE 12 CO 0.05 -0.19 -0.19 0.74 -2.23 0.00 0.00 178.31 176.49 1aj3 h PHE 13 N 0.16 -0.48 0.11 0.41 -1.00 -1.96 0.52 116.94 114.70 1aj3 h PHE 13 Ca 0.42 0.04 -0.01 0.00 2.81 0.00 0.00 57.97 61.23 1aj3 h PHE 13 Cb 0.73 0.27 0.00 0.00 3.61 0.00 0.00 35.95 40.56 1aj3 h PHE 13 CO -0.36 -0.27 -0.05 -0.09 -1.61 0.00 0.00 178.31 175.93 1aj3 h ARG 14 N -0.14 -0.14 -0.53 1.51 9.65 -0.80 -1.27 114.38 122.66 1aj3 h ARG 14 Ca 0.18 0.01 0.01 0.00 -1.10 0.00 0.00 59.98 59.08 1aj3 h ARG 14 Cb 0.41 0.03 -0.03 0.00 -1.39 0.00 0.00 29.97 28.99 1aj3 h ARG 14 CO -0.44 -0.02 0.35 0.38 2.80 0.00 0.00 179.97 183.05 1aj3 h ASP 15 N -0.24 0.59 0.24 -3.80 3.04 -0.14 -1.07 116.42 115.04 1aj3 h ASP 15 Ca -0.02 -0.01 -0.01 0.00 -3.24 0.00 0.00 57.03 53.75 1aj3 h ASP 15 Cb 0.19 -0.15 0.00 0.00 -1.04 0.00 0.00 39.33 38.34 1aj3 h ASP 15 CO 0.03 0.42 -0.12 -0.03 -2.04 0.00 0.00 179.24 177.50 1aj3 h MET 16 N 0.69 -0.31 -0.36 4.15 4.05 0.29 -2.11 114.93 121.33 1aj3 h MET 16 Ca 0.20 0.02 0.06 0.00 -0.28 0.00 0.00 59.70 59.70 1aj3 h MET 16 Cb -0.05 0.07 -0.06 0.00 -0.80 0.00 0.00 31.60 30.76 1aj3 h MET 16 CO -0.04 -0.03 0.00 0.22 0.23 0.00 0.00 176.91 177.29 1aj3 h ASP 17 N -0.59 -0.14 -0.42 1.39 1.82 -0.92 0.23 116.42 117.79 1aj3 h ASP 17 Ca -0.03 0.08 0.08 0.00 -0.39 0.00 0.00 57.03 56.77 1aj3 h ASP 17 Cb 0.43 0.14 -0.08 0.00 0.68 0.00 0.00 39.33 40.51 1aj3 h ASP 17 CO 0.05 -0.03 -0.06 0.44 -1.61 0.00 0.00 179.24 178.03 1aj3 h ASP 18 N 0.11 -0.31 0.86 2.28 5.19 -1.16 0.80 116.42 124.19 1aj3 h ASP 18 Ca 0.18 0.12 -0.04 0.00 -0.62 0.00 0.00 57.03 56.66 1aj3 h ASP 18 Cb 0.24 0.23 0.01 0.00 0.18 0.00 0.00 39.33 39.99 1aj3 h ASP 18 CO -0.29 -0.11 -0.41 -0.08 -3.12 0.00 0.00 179.24 175.23 1aj3 h GLU 19 N 0.04 -1.11 -0.98 3.56 4.22 -0.61 -0.93 114.58 118.76 1aj3 h GLU 19 Ca 0.21 0.08 0.24 0.00 0.08 0.00 0.00 59.36 59.97 1aj3 h GLU 19 Cb 0.31 0.25 -0.08 0.00 0.50 0.00 0.00 28.75 29.74 1aj3 h GLU 19 CO -0.40 -0.73 0.65 1.49 -2.18 0.00 0.00 179.01 177.83 1aj3 h GLU 20 N -1.24 0.36 -0.44 1.92 4.57 -0.20 0.39 114.58 119.93 1aj3 h GLU 20 Ca -0.12 -0.02 -0.05 0.00 -1.18 0.00 0.00 59.36 57.99 1aj3 h GLU 20 Cb 0.89 -0.08 -0.02 0.00 -0.16 0.00 0.00 28.75 29.38 1aj3 h GLU 20 CO 0.19 0.23 0.08 0.77 -1.18 0.00 0.00 179.01 179.10 1aj3 h SER 21 N 0.37 0.70 -0.53 1.04 0.02 0.99 -1.21 113.55 114.93 1aj3 h SER 21 Ca 0.53 -0.26 -0.02 0.00 -0.84 0.00 0.00 61.79 61.20 1aj3 h SER 21 Cb 1.41 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 63.74 1aj3 h SER 21 CO -0.21 0.78 0.26 -0.25 -1.14 0.00 0.00 176.83 176.26 1aj3 h TRP 22 N 0.60 0.77 0.05 3.45 7.01 0.11 -0.75 115.95 127.19 1aj3 h TRP 22 Ca 0.14 -0.04 0.00 0.00 2.11 0.00 0.00 58.89 61.10 1aj3 h TRP 22 Cb 0.37 -0.24 -0.00 0.00 -2.10 0.00 0.00 29.16 27.19 1aj3 h TRP 22 CO 0.03 0.60 -0.04 0.97 -2.79 0.00 0.00 178.44 177.20 1aj3 h ILE 23 N 0.71 0.90 -0.29 2.65 2.10 -0.85 0.11 117.51 122.85 1aj3 h ILE 23 Ca 0.18 0.00 0.03 0.00 1.08 0.00 0.00 64.86 66.15 1aj3 h ILE 23 Cb 0.12 0.90 -0.03 0.00 -1.09 0.00 0.00 36.82 36.72 1aj3 h ILE 23 CO -0.02 0.00 0.11 0.11 -1.08 0.00 0.00 178.15 177.27 1aj3 h LYS 24 N -0.10 0.24 -0.62 2.19 1.57 -1.04 0.32 116.57 119.13 1aj3 h LYS 24 Ca -0.00 -0.01 0.01 0.00 -1.87 0.00 0.00 60.65 58.77 1aj3 h LYS 24 Cb 0.09 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.32 1aj3 h LYS 24 CO -0.00 0.16 0.41 1.49 -0.57 0.00 0.00 179.45 180.94 1aj3 h GLU 25 N 0.25 0.83 -0.19 3.15 4.57 -0.94 -0.90 114.58 121.35 1aj3 h GLU 25 Ca 0.12 -0.05 -0.05 0.00 -1.18 0.00 0.00 59.36 58.20 1aj3 h GLU 25 Cb 0.08 -0.18 -0.01 0.00 -0.16 0.00 0.00 28.75 28.48 1aj3 h GLU 25 CO -0.11 0.55 -0.07 -0.22 -1.18 0.00 0.00 179.01 177.97 1aj3 h LYS 26 N 0.85 0.38 -1.00 1.92 1.63 -0.37 -2.50 116.57 117.48 1aj3 h LYS 26 Ca 0.23 -0.16 0.11 0.00 -0.85 0.00 0.00 60.65 59.98 1aj3 h LYS 26 Cb -0.09 -0.02 -0.08 0.00 -0.60 0.00 0.00 32.23 31.44 1aj3 h LYS 26 CO -0.05 0.67 0.63 0.87 -3.45 0.00 0.00 179.45 178.12 1aj3 h LYS 27 N 0.08 0.98 -0.63 1.90 1.79 -0.15 0.19 116.57 120.74 1aj3 h LYS 27 Ca 0.04 -0.06 0.02 0.00 -2.18 0.00 0.00 60.65 58.47 1aj3 h LYS 27 Cb 0.54 -0.22 -0.04 0.00 -1.58 0.00 0.00 32.23 30.93 1aj3 h LYS 27 CO 0.02 0.65 0.40 1.25 -1.08 0.00 0.00 179.45 180.70 1aj3 h LEU 28 N 1.01 0.68 -0.51 2.94 5.85 -0.97 -1.45 115.31 122.87 1aj3 h LEU 28 Ca 0.49 -0.01 -0.00 0.00 0.84 0.00 0.00 57.88 59.19 1aj3 h LEU 28 Cb 0.44 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.29 1aj3 h LEU 28 CO -0.25 0.49 0.30 -0.07 -0.34 0.00 0.00 178.44 178.57 1aj3 h LEU 29 N 0.81 0.62 -0.66 2.25 -0.00 -0.57 -2.55 115.31 115.21 1aj3 h LEU 29 Ca 0.24 -0.06 0.05 0.00 -0.00 0.00 0.00 57.88 58.11 1aj3 h LEU 29 Cb -0.05 -0.16 -0.05 0.00 -0.00 0.00 0.00 40.66 40.41 1aj3 h LEU 29 CO -0.07 0.50 0.38 0.58 -0.00 0.00 0.00 178.44 179.83 1aj3 h VAL 30 N 0.68 1.00 -0.87 1.22 2.07 -0.64 -0.11 116.25 119.60 1aj3 h VAL 30 Ca 0.18 -0.25 0.14 0.00 0.82 0.00 0.00 66.70 67.60 1aj3 h VAL 30 Cb -0.00 0.22 -0.07 0.00 -1.52 0.00 0.00 31.29 29.92 1aj3 h VAL 30 CO -0.03 0.13 0.56 0.77 0.02 0.00 0.00 177.57 179.02 1aj3 h SER 31 N 0.72 0.63 -0.04 0.57 4.64 -0.86 -1.49 113.55 117.71 1aj3 h SER 31 Ca 0.29 0.04 -0.06 0.00 -0.47 0.00 0.00 61.79 61.58 1aj3 h SER 31 Cb 0.14 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 62.14 1aj3 h SER 31 CO -0.16 0.32 -0.23 0.28 -0.87 0.00 0.00 176.83 176.18 1aj3 h SER 32 N 0.67 0.27 -5.76 4.97 0.02 -1.01 -3.48 113.55 109.22 1aj3 h SER 32 Ca 0.44 -0.67 -0.37 0.00 -0.84 0.00 0.00 61.79 60.35 1aj3 h SER 32 Cb 0.72 -0.08 0.15 0.00 0.14 0.00 0.00 62.40 63.33 1aj3 h SER 32 CO -0.19 0.89 -0.72 1.21 -1.14 0.00 0.00 176.83 176.88 1aj3 n GLU 33 N -4.53 -7.37 -1.58 3.45 0.00 -0.18 -4.88 120.64 105.55 1aj3 n GLU 33 Ca -0.09 0.84 -0.51 0.00 0.00 0.00 0.00 57.16 57.40 1aj3 n GLU 33 Cb 0.46 -5.88 -0.05 0.00 0.00 0.00 0.00 31.44 25.96 1aj3 n GLU 33 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.13 176.73 1aj3 n ASP 34 N -3.07 1.47 -0.07 4.31 5.75 -1.26 -4.92 116.55 118.76 1aj3 n ASP 34 Ca -0.12 1.13 -0.10 0.00 -0.01 0.00 0.00 54.79 55.69 1aj3 n ASP 34 Cb 0.61 -1.19 -0.03 0.00 -1.03 0.00 0.00 41.12 39.48 1aj3 n ASP 34 CO 0.00 0.00 0.00 -1.22 -0.11 0.00 0.00 177.20 175.87 1aj3 n TYR 35 N 2.16 0.00 -0.69 2.11 4.01 -1.26 -4.91 117.16 118.58 1aj3 n TYR 35 Ca 0.17 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.91 1aj3 n TYR 35 Cb 0.20 -0.46 0.00 0.00 -0.31 0.00 0.00 39.34 38.77 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1aj3 n GLY 36 N 1.83 -3.96 3.69 2.72 0.00 -1.26 -4.68 105.19 103.53 1aj3 n GLY 36 Ca -0.16 -0.76 -0.42 0.00 0.00 0.00 0.00 46.02 44.68 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 -3.18 4.36 0.00 1.61 3.00 -1.26 -4.75 118.95 118.72 1aj3 s ARG 37 Ca 0.00 1.71 0.00 0.00 -1.00 0.00 0.00 55.73 56.44 1aj3 s ARG 37 Cb 0.00 -3.54 0.00 0.00 0.00 0.00 0.00 34.95 31.41 1aj3 s ARG 37 CO 0.00 -0.44 0.74 -0.40 0.00 0.00 0.00 175.30 175.20 1aj3 n ASP 38 N 5.07 0.00 -2.37 -2.12 5.75 -1.26 -4.98 116.55 116.64 1aj3 n ASP 38 Ca 0.11 -1.54 -0.21 0.00 -0.01 0.00 0.00 54.79 53.14 1aj3 n ASP 38 Cb 0.46 -0.11 -0.01 0.00 -1.03 0.00 0.00 41.12 40.43 1aj3 n ASP 38 CO 0.00 0.00 0.00 -0.11 -0.11 0.00 0.00 177.20 176.98 1aj3 n LEU 39 N 0.00 -1.93 -2.67 -2.12 -0.00 -1.26 -4.81 117.00 104.21 1aj3 n LEU 39 Ca 0.00 0.01 -0.04 0.00 -0.00 0.00 0.00 56.01 55.98 1aj3 n LEU 39 Cb 0.61 -2.95 0.09 0.00 -0.00 0.00 0.00 43.42 41.17 1aj3 n LEU 39 CO 0.00 -0.26 0.68 1.07 -0.00 0.00 0.00 177.39 178.88 1aj3 n THR 40 N -3.94 0.00 -0.29 1.96 5.66 -1.26 -5.03 114.28 111.37 1aj3 n THR 40 Ca -0.25 -0.75 0.22 0.00 -3.05 0.00 0.00 64.05 60.22 1aj3 n THR 40 Cb 0.69 1.02 0.42 0.00 -1.55 0.00 0.00 70.33 70.91 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 0.26 -0.87 0.52 1.09 0.00 -1.26 -0.54 105.19 104.37 1aj3 n GLY 41 Ca -0.09 0.77 -0.19 0.00 0.00 0.00 0.00 46.02 46.51 1aj3 n GLY 41 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 1aj3 h VAL 42 N 0.00 0.00 -0.50 1.61 -1.51 -1.97 0.58 116.25 114.47 1aj3 h VAL 42 Ca 0.67 0.00 0.05 0.00 -1.23 0.00 0.00 66.70 66.19 1aj3 h VAL 42 Cb 1.64 0.00 -0.03 0.00 -2.13 0.00 0.00 31.29 30.77 1aj3 h VAL 42 CO -0.74 0.00 0.33 -0.61 -1.23 0.00 0.00 177.57 175.32 1aj3 h GLN 43 N -1.17 0.46 -0.19 5.19 -0.00 -1.24 -1.56 115.11 116.60 1aj3 h GLN 43 Ca -0.10 -0.03 -0.00 0.00 -0.00 0.00 0.00 58.65 58.52 1aj3 h GLN 43 Cb 0.95 -0.10 -0.01 0.00 0.00 0.00 0.00 27.48 28.32 1aj3 h GLN 43 CO 0.07 0.31 0.10 -0.97 0.00 0.00 0.00 178.83 178.34 1aj3 h ASN 44 N 0.48 0.23 -0.23 -0.69 -0.73 -0.45 -1.35 115.58 112.83 1aj3 h ASN 44 Ca 0.21 -0.08 -0.00 0.00 1.87 0.00 0.00 56.30 58.29 1aj3 h ASN 44 Cb 0.24 -0.06 -0.01 0.00 0.27 0.00 0.00 38.32 38.76 1aj3 h ASN 44 CO -0.06 0.25 0.13 0.25 -0.37 0.00 0.00 177.43 177.63 1aj3 h LEU 45 N 0.20 0.29 -0.78 0.34 7.12 -0.03 -2.45 115.31 120.00 1aj3 h LEU 45 Ca 0.07 -0.09 0.13 0.00 0.13 0.00 0.00 57.88 58.12 1aj3 h LEU 45 Cb 0.07 -0.07 -0.09 0.00 -0.53 0.00 0.00 40.66 40.03 1aj3 h LEU 45 CO -0.01 0.30 0.37 -0.09 -0.13 0.00 0.00 178.44 178.88 1aj3 h ARG 46 N 0.27 0.55 -0.22 1.25 9.65 -1.12 0.57 114.38 125.32 1aj3 h ARG 46 Ca 0.08 -0.03 0.06 0.00 -1.10 0.00 0.00 59.98 58.99 1aj3 h ARG 46 Cb 0.07 -0.12 -0.06 0.00 -1.39 0.00 0.00 29.97 28.46 1aj3 h ARG 46 CO -0.01 0.36 -0.16 0.87 2.80 0.00 0.00 179.97 183.83 1aj3 h LYS 47 N 0.57 -0.15 -0.07 0.20 1.57 -0.78 0.33 116.57 118.23 1aj3 h LYS 47 Ca 0.42 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 59.21 1aj3 h LYS 47 Cb 0.56 0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.90 1aj3 h LYS 47 CO -0.35 -0.10 0.05 -0.22 -0.57 0.00 0.00 179.45 178.26 1aj3 h LYS 48 N -0.15 0.10 -0.90 3.15 3.64 -0.95 -2.34 116.57 119.13 1aj3 h LYS 48 Ca 0.13 -0.01 0.10 0.00 -1.27 0.00 0.00 60.65 59.60 1aj3 h LYS 48 Cb 0.35 -0.02 -0.06 0.00 -0.41 0.00 0.00 32.23 32.08 1aj3 h LYS 48 CO -0.32 0.07 0.58 1.25 -2.27 0.00 0.00 179.45 178.76 1aj3 h HIS 49 N 0.10 0.96 -0.64 1.91 2.76 -0.31 -1.54 115.15 118.39 1aj3 h HIS 49 Ca 0.03 0.03 0.12 0.00 -2.20 0.00 0.00 60.37 58.34 1aj3 h HIS 49 Cb -0.01 -0.31 -0.09 0.00 1.55 0.00 0.00 27.41 28.55 1aj3 h HIS 49 CO -0.07 0.44 0.17 -0.22 -1.30 0.00 0.00 177.93 176.95 1aj3 h LYS 50 N 0.89 0.29 -0.59 5.26 1.63 0.20 0.15 116.57 124.41 1aj3 h LYS 50 Ca 0.41 -0.02 -0.03 0.00 -0.85 0.00 0.00 60.65 60.17 1aj3 h LYS 50 Cb 0.40 -0.07 -0.03 0.00 -0.60 0.00 0.00 32.23 31.94 1aj3 h LYS 50 CO -0.18 0.20 0.27 -0.09 -3.45 0.00 0.00 179.45 176.19 1aj3 h ARG 51 N 0.30 0.87 -0.02 1.90 9.65 -1.21 -2.41 114.38 123.47 1aj3 h ARG 51 Ca 0.34 -0.14 0.03 0.00 -1.10 0.00 0.00 59.98 59.11 1aj3 h ARG 51 Cb 0.52 -0.15 -0.03 0.00 -1.39 0.00 0.00 29.97 28.91 1aj3 h ARG 51 CO -0.41 0.72 -0.15 1.25 2.80 0.00 0.00 179.97 184.18 1aj3 h LEU 52 N 0.81 -0.43 -0.41 3.80 6.46 -0.68 -1.57 115.31 123.30 1aj3 h LEU 52 Ca 0.20 0.07 0.09 0.00 -0.12 0.00 0.00 57.88 58.11 1aj3 h LEU 52 Cb 0.15 0.19 -0.08 0.00 -0.73 0.00 0.00 40.66 40.19 1aj3 h LEU 52 CO -0.02 -0.20 -0.16 -0.33 -0.62 0.00 0.00 178.44 177.10 1aj3 h GLU 53 N -0.23 -0.08 -0.48 1.25 3.07 -0.57 0.13 114.58 117.67 1aj3 h GLU 53 Ca 0.06 0.01 0.09 0.00 -0.50 0.00 0.00 59.36 59.01 1aj3 h GLU 53 Cb 0.31 0.02 -0.07 0.00 -0.84 0.00 0.00 28.75 28.16 1aj3 h GLU 53 CO -0.16 -0.05 0.04 0.00 -1.40 0.00 0.00 179.01 177.45 1aj3 h ALA 54 N 1.26 0.49 0.02 3.43 0.00 -0.99 -1.50 119.26 121.97 1aj3 h ALA 54 Ca 0.20 0.12 0.02 0.00 0.00 0.00 0.00 54.91 55.25 1aj3 h ALA 54 Cb 0.39 0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 1aj3 h ALA 54 CO -0.46 -0.35 -0.14 0.93 0.00 0.00 0.00 179.25 179.22 1aj3 h GLU 55 N 0.17 -0.24 -1.02 0.00 5.08 -0.16 -2.15 114.58 116.26 1aj3 h GLU 55 Ca 0.24 0.02 0.25 0.00 -1.00 0.00 0.00 59.36 58.87 1aj3 h GLU 55 Cb 0.35 0.05 -0.10 0.00 0.50 0.00 0.00 28.75 29.55 1aj3 h GLU 55 CO -0.36 -0.16 0.64 1.25 -1.00 0.00 0.00 179.01 179.37 1aj3 h LEU 56 N -0.25 0.56 0.21 1.33 5.85 0.13 -1.34 115.31 121.81 1aj3 h LEU 56 Ca 0.04 0.10 -0.00 0.00 0.84 0.00 0.00 57.88 58.86 1aj3 h LEU 56 Cb 0.30 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.33 1aj3 h LEU 56 CO -0.13 0.12 -0.17 0.00 -0.34 0.00 0.00 178.44 177.93 1aj3 h ALA 57 N 1.66 -0.36 -0.46 1.25 0.00 -0.62 -1.32 119.26 119.40 1aj3 h ALA 57 Ca 0.61 -0.06 -0.08 0.00 0.00 0.00 0.00 54.91 55.38 1aj3 h ALA 57 Cb 1.33 0.22 -0.02 0.00 0.00 0.00 0.00 17.79 19.32 1aj3 h ALA 57 CO -0.36 -0.72 -0.03 0.00 0.00 0.00 0.00 179.25 178.14 1aj3 h ALA 58 N 0.37 1.08 -0.38 0.00 0.00 -1.23 -3.06 119.26 116.05 1aj3 h ALA 58 Ca -0.01 -0.28 -0.03 0.00 0.00 0.00 0.00 54.91 54.60 1aj3 h ALA 58 Cb 0.35 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 1aj3 h ALA 58 CO -0.01 0.58 0.13 0.45 0.00 0.00 0.00 179.25 180.39 1aj3 h HIS 59 N 0.72 0.59 -0.53 0.00 -0.00 -1.10 -3.25 115.15 111.59 1aj3 h HIS 59 Ca 0.14 -0.05 0.05 0.00 -0.00 0.00 0.00 60.37 60.50 1aj3 h HIS 59 Cb 0.48 -0.17 -0.06 0.00 -0.00 0.00 0.00 27.41 27.66 1aj3 h HIS 59 CO 0.02 0.55 -0.31 0.39 -0.00 0.00 0.00 177.93 178.58 1aj3 n GLU 60 N -4.64 -0.23 -0.30 2.45 4.71 -0.51 0.15 120.64 122.27 1aj3 n GLU 60 Ca -0.01 1.20 0.13 0.00 -0.01 0.00 0.00 57.16 58.47 1aj3 n GLU 60 Cb 0.16 -1.78 0.28 0.00 -1.01 0.00 0.00 31.44 29.09 1aj3 n GLU 60 CO 0.00 0.00 0.00 -1.35 0.09 0.00 0.00 177.13 175.87 1aj3 h PRO 61 N 0.00 0.17 0.00 3.49 0.11 -1.69 0.29 132.00 134.37 1aj3 h PRO 61 Ca 0.08 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.18 1aj3 h PRO 61 Cb 0.22 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 31.29 1aj3 h PRO 61 CO -0.50 0.11 -0.06 0.00 -0.21 0.00 0.00 178.00 177.35 1aj3 h ALA 62 N 1.80 0.97 0.00 -0.75 0.00 -0.40 -3.15 119.26 117.73 1aj3 h ALA 62 Ca 0.55 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.45 1aj3 h ALA 62 Cb 1.11 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.90 1aj3 h ALA 62 CO -0.69 0.00 -0.02 0.82 0.00 0.00 0.00 179.25 179.37 1aj3 h ILE 63 N 0.00 1.64 0.16 0.00 1.08 0.51 -2.50 117.51 118.40 1aj3 h ILE 63 Ca 0.00 -1.89 -0.00 0.00 -0.39 0.00 0.00 64.86 62.58 1aj3 h ILE 63 Cb 0.98 2.92 -0.01 0.00 -3.07 0.00 0.00 36.82 37.64 1aj3 h ILE 63 CO 0.00 0.49 -0.13 1.56 -0.69 0.00 0.00 178.15 179.38 1aj3 h GLN 64 N -0.79 -0.29 -0.53 2.37 7.50 -1.37 -1.14 115.11 120.87 1aj3 h GLN 64 Ca -0.00 0.02 0.11 0.00 0.50 0.00 0.00 58.65 59.27 1aj3 h GLN 64 Cb 0.82 0.07 -0.10 0.00 0.05 0.00 0.00 27.48 28.31 1aj3 h GLN 64 CO 0.00 -0.20 -0.13 0.78 -1.50 0.00 0.00 178.83 177.78 1aj3 h GLY 65 N -0.30 0.38 0.48 3.46 0.00 -1.65 0.36 103.07 105.79 1aj3 h GLY 65 Ca -0.01 0.18 0.02 0.00 0.00 0.00 0.00 47.33 47.52 1aj3 h GLY 65 CO -0.01 -0.20 -0.29 -2.08 0.00 0.00 0.00 176.54 173.96 1aj3 h VAL 66 N -0.00 0.37 -0.38 4.60 2.07 -1.05 -0.70 116.25 121.16 1aj3 h VAL 66 Ca 0.25 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.85 1aj3 h VAL 66 Cb 0.39 0.37 -0.09 0.00 -1.52 0.00 0.00 31.29 30.44 1aj3 h VAL 66 CO -0.54 0.00 -0.27 0.25 0.02 0.00 0.00 177.57 177.02 1aj3 h LEU 67 N -0.50 -0.91 -0.34 2.57 6.46 -0.17 0.18 115.31 122.61 1aj3 h LEU 67 Ca 0.03 0.17 0.07 0.00 -0.12 0.00 0.00 57.88 58.04 1aj3 h LEU 67 Cb 0.53 0.44 -0.07 0.00 -0.73 0.00 0.00 40.66 40.84 1aj3 h LEU 67 CO -0.18 -0.29 -0.11 -0.78 -0.62 0.00 0.00 178.44 176.46 1aj3 h ASP 68 N -0.21 -0.40 -0.28 1.25 1.82 -0.54 -1.13 116.42 116.93 1aj3 h ASP 68 Ca 0.18 0.11 0.02 0.00 -0.39 0.00 0.00 57.03 56.95 1aj3 h ASP 68 Cb 0.50 0.24 -0.02 0.00 0.68 0.00 0.00 39.33 40.73 1aj3 h ASP 68 CO -0.51 -0.14 0.14 0.74 -1.61 0.00 0.00 179.24 177.86 1aj3 h THR 69 N -0.04 1.00 -1.01 2.25 2.02 -0.01 -2.31 112.91 114.82 1aj3 h THR 69 Ca 0.17 -0.10 0.13 0.00 0.77 0.00 0.00 66.41 67.38 1aj3 h THR 69 Cb 0.29 0.67 -0.09 0.00 -1.74 0.00 0.00 68.15 67.29 1aj3 h THR 69 CO -0.37 0.06 0.63 1.23 0.37 0.00 0.00 175.52 177.43 1aj3 h GLY 70 N 0.30 1.68 0.51 2.16 0.00 0.05 0.23 103.07 108.00 1aj3 h GLY 70 Ca 0.11 -0.41 0.11 0.00 0.00 0.00 0.00 47.33 47.14 1aj3 h GLY 70 CO -0.07 0.12 0.63 1.70 0.00 0.00 0.00 176.54 178.91 1aj3 h LYS 71 N 0.95 0.99 -0.07 4.80 3.11 -0.65 -1.29 116.57 124.41 1aj3 h LYS 71 Ca 0.52 -0.06 -0.01 0.00 -2.81 0.00 0.00 60.65 58.29 1aj3 h LYS 71 Cb 0.57 -0.22 -0.00 0.00 -1.00 0.00 0.00 32.23 31.58 1aj3 h LYS 71 CO -0.29 0.65 0.01 -0.22 -2.81 0.00 0.00 179.45 176.79 1aj3 h LYS 72 N 1.02 0.12 -0.90 1.90 3.11 -0.87 -2.89 116.57 118.06 1aj3 h LYS 72 Ca 0.49 -0.04 0.22 0.00 -2.81 0.00 0.00 60.65 58.51 1aj3 h LYS 72 Cb 0.44 -0.01 -0.12 0.00 -1.00 0.00 0.00 32.23 31.53 1aj3 h LYS 72 CO -0.25 0.37 0.40 -0.07 -2.81 0.00 0.00 179.45 177.08 1aj3 h LEU 73 N -0.15 0.34 -0.14 5.20 4.07 -0.56 -0.14 115.31 123.92 1aj3 h LEU 73 Ca 0.02 0.15 0.05 0.00 0.08 0.00 0.00 57.88 58.18 1aj3 h LEU 73 Cb 0.31 0.13 -0.07 0.00 1.08 0.00 0.00 40.66 42.12 1aj3 h LEU 73 CO 0.00 0.00 -0.37 0.28 -1.08 0.00 0.00 178.44 177.27 1aj3 h SER 74 N 0.41 -1.16 0.22 -0.43 0.02 -1.08 0.12 113.55 111.65 1aj3 h SER 74 Ca 0.56 0.16 -0.03 0.00 -0.84 0.00 0.00 61.79 61.65 1aj3 h SER 74 Cb 1.06 0.48 -0.00 0.00 0.14 0.00 0.00 62.40 64.08 1aj3 h SER 74 CO -0.53 -0.39 -0.12 -0.78 -1.14 0.00 0.00 176.83 173.87 1aj3 h ASP 75 N -0.44 0.00 0.44 3.07 1.82 -1.09 -1.92 116.42 118.30 1aj3 h ASP 75 Ca 0.09 0.00 -0.11 0.00 -0.39 0.00 0.00 57.03 56.62 1aj3 h ASP 75 Cb 0.59 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.58 1aj3 h ASP 75 CO -0.38 0.12 -0.48 -0.78 -1.61 0.00 0.00 179.24 176.11 1aj3 h ASP 76 N 0.00 0.05 0.00 2.28 1.82 0.77 -3.47 116.42 117.87 1aj3 h ASP 76 Ca -0.00 -0.03 0.00 0.00 -0.39 0.00 0.00 57.03 56.61 1aj3 h ASP 76 Cb 0.27 -0.02 0.00 0.00 0.68 0.00 0.00 39.33 40.26 1aj3 h ASP 76 CO 0.02 0.53 0.00 -3.20 -1.61 0.00 0.00 179.24 174.98 1aj3 n ASN 77 N -3.96 0.00 -2.64 2.28 2.85 -0.05 -4.93 115.26 108.81 1aj3 n ASN 77 Ca -0.02 0.00 -0.08 0.00 -0.11 0.00 0.00 54.58 54.37 1aj3 n ASN 77 Cb 0.51 0.00 0.04 0.00 1.24 0.00 0.00 39.78 41.57 1aj3 n ASN 77 CO 0.00 0.00 0.00 0.41 -2.11 0.00 0.00 177.26 175.56 1aj3 n THR 78 N 0.00 -6.55 0.00 -0.44 -1.04 -1.26 -4.07 114.28 100.92 1aj3 n THR 78 Ca 0.00 -0.78 0.00 0.00 -2.04 0.00 0.00 64.05 61.23 1aj3 n THR 78 Cb 0.00 -5.42 0.00 0.00 -1.82 0.00 0.00 70.33 63.09 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 -2.46 0.00 0.00 12.58 -0.00 -1.26 -3.17 119.36 125.05 1aj3 n ILE 79 Ca -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.71 1aj3 n ILE 79 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 39.64 40.21 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 0.00 0.00 0.47 7.39 0.00 -1.26 1.00 105.19 112.79 1aj3 n GLY 80 Ca 0.00 0.00 0.30 0.00 0.00 0.00 0.00 46.02 46.32 1aj3 n GLY 80 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1aj3 h LYS 81 N 0.00 0.19 -0.01 1.61 1.57 -1.69 -0.99 116.57 117.25 1aj3 h LYS 81 Ca 0.00 -0.01 0.03 0.00 -1.87 0.00 0.00 60.65 58.80 1aj3 h LYS 81 Cb 0.00 -0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.22 1aj3 h LYS 81 CO 0.00 0.12 -0.26 0.93 -0.57 0.00 0.00 179.45 179.67 1aj3 h GLU 82 N 0.19 -0.38 -0.54 3.15 3.07 0.41 0.16 114.58 120.66 1aj3 h GLU 82 Ca 0.63 0.03 0.10 0.00 -0.50 0.00 0.00 59.36 59.62 1aj3 h GLU 82 Cb 2.02 0.09 -0.08 0.00 -0.84 0.00 0.00 28.75 29.94 1aj3 h GLU 82 CO -0.21 -0.25 0.07 1.49 -1.40 0.00 0.00 179.01 178.70 1aj3 h GLU 83 N -0.40 0.19 -0.26 2.33 4.22 -1.35 -0.41 114.58 118.89 1aj3 h GLU 83 Ca 0.07 -0.01 0.05 0.00 0.08 0.00 0.00 59.36 59.54 1aj3 h GLU 83 Cb 0.49 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.65 1aj3 h GLU 83 CO -0.24 0.12 -0.00 0.82 -2.18 0.00 0.00 179.01 177.53 1aj3 h ILE 84 N 0.19 0.81 -0.38 2.32 1.08 -1.26 -1.33 117.51 118.94 1aj3 h ILE 84 Ca 0.28 -0.03 0.08 0.00 -0.39 0.00 0.00 64.86 64.80 1aj3 h ILE 84 Cb 0.41 0.73 -0.08 0.00 -3.07 0.00 0.00 36.82 34.80 1aj3 h ILE 84 CO -0.40 0.01 -0.18 -0.61 -0.69 0.00 0.00 178.15 176.29 1aj3 h GLN 85 N 0.07 -0.11 -0.30 2.37 -0.00 0.87 0.41 115.11 118.42 1aj3 h GLN 85 Ca 0.12 0.01 0.05 0.00 -0.00 0.00 0.00 58.65 58.83 1aj3 h GLN 85 Cb 0.16 0.02 -0.05 0.00 0.00 0.00 0.00 27.48 27.62 1aj3 h GLN 85 CO -0.21 -0.07 0.02 1.96 0.00 0.00 0.00 178.83 180.52 1aj3 h GLN 86 N -0.11 0.11 -0.28 1.69 7.50 -0.69 0.21 115.11 123.53 1aj3 h GLN 86 Ca 0.19 -0.01 0.01 0.00 0.50 0.00 0.00 58.65 59.35 1aj3 h GLN 86 Cb 0.40 -0.02 -0.02 0.00 0.05 0.00 0.00 27.48 27.89 1aj3 h GLN 86 CO -0.46 0.07 0.16 -0.09 -1.50 0.00 0.00 178.83 177.01 1aj3 h ARG 87 N 0.11 0.32 -0.79 1.46 2.43 -0.12 -2.25 114.38 115.55 1aj3 h ARG 87 Ca 0.15 -0.02 0.07 0.00 -0.81 0.00 0.00 59.98 59.37 1aj3 h ARG 87 Cb 0.19 -0.07 -0.06 0.00 -0.42 0.00 0.00 29.97 29.60 1aj3 h ARG 87 CO -0.23 0.21 0.46 1.25 -1.51 0.00 0.00 179.97 180.15 1aj3 h LEU 88 N 0.33 0.68 -1.30 3.80 7.12 0.35 0.63 115.31 126.92 1aj3 h LEU 88 Ca 0.11 0.03 0.03 0.00 0.13 0.00 0.00 57.88 58.18 1aj3 h LEU 88 Cb 0.01 -0.10 -0.04 0.00 -0.53 0.00 0.00 40.66 39.99 1aj3 h LEU 88 CO -0.06 0.42 0.49 0.00 -0.13 0.00 0.00 178.44 179.16 1aj3 h ALA 89 N 1.41 1.54 -0.23 1.25 0.00 -0.44 -1.09 119.26 121.70 1aj3 h ALA 89 Ca 0.36 -0.04 -0.18 0.00 0.00 0.00 0.00 54.91 55.05 1aj3 h ALA 89 Cb 0.25 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 1aj3 h ALA 89 CO -0.21 0.39 -0.58 1.96 0.00 0.00 0.00 179.25 180.81 1aj3 h GLN 90 N 0.93 0.73 -0.23 0.00 4.20 -0.59 -2.93 115.11 117.22 1aj3 h GLN 90 Ca 0.29 -0.48 0.04 0.00 0.06 0.00 0.00 58.65 58.56 1aj3 h GLN 90 Cb 0.01 0.07 -0.04 0.00 0.30 0.00 0.00 27.48 27.82 1aj3 h GLN 90 CO -0.08 1.11 -0.01 0.35 -0.67 0.00 0.00 178.83 179.52 1aj3 h PHE 91 N 0.55 -0.04 -0.24 2.96 3.04 0.23 -0.92 116.94 122.52 1aj3 h PHE 91 Ca 0.00 0.02 0.06 0.00 3.98 0.00 0.00 57.97 62.03 1aj3 h PHE 91 Cb 1.17 0.05 -0.07 0.00 2.56 0.00 0.00 35.95 39.67 1aj3 h PHE 91 CO 0.06 -0.05 -0.21 0.28 -2.02 0.00 0.00 178.31 176.37 1aj3 h VAL 92 N 0.05 0.44 -0.25 1.41 2.07 -1.20 0.21 116.25 118.98 1aj3 h VAL 92 Ca 0.11 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.69 1aj3 h VAL 92 Cb 0.15 0.44 -0.08 0.00 -1.52 0.00 0.00 31.29 30.29 1aj3 h VAL 92 CO -0.20 0.00 -0.32 -0.78 0.02 0.00 0.00 177.57 176.29 1aj3 h ASP 93 N -0.21 -1.04 -0.11 0.57 3.58 -1.22 0.32 116.42 118.30 1aj3 h ASP 93 Ca 0.14 0.17 0.05 0.00 0.42 0.00 0.00 57.03 57.80 1aj3 h ASP 93 Cb 0.42 0.46 -0.06 0.00 1.72 0.00 0.00 39.33 41.88 1aj3 h ASP 93 CO -0.37 -0.34 -0.25 0.45 -2.88 0.00 0.00 179.24 175.85 1aj3 h HIS 94 N -0.33 -0.68 -0.68 0.28 3.86 -0.30 -1.12 115.15 116.18 1aj3 h HIS 94 Ca 0.13 0.03 0.13 0.00 -1.16 0.00 0.00 60.37 59.50 1aj3 h HIS 94 Cb 0.54 0.32 -0.09 0.00 1.06 0.00 0.00 27.41 29.24 1aj3 h HIS 94 CO -0.47 -0.34 0.21 2.35 0.86 0.00 0.00 177.93 180.55 1aj3 h TRP 95 N -0.33 0.35 -0.21 2.45 2.91 0.34 -1.45 115.95 120.01 1aj3 h TRP 95 Ca 0.10 0.04 0.06 0.00 1.13 0.00 0.00 58.89 60.21 1aj3 h TRP 95 Cb 0.47 -0.05 -0.06 0.00 -0.51 0.00 0.00 29.16 29.01 1aj3 h TRP 95 CO -0.34 0.01 -0.20 -0.22 -1.03 0.00 0.00 178.44 176.66 1aj3 h LYS 96 N 0.35 -0.21 -0.51 2.65 3.11 0.81 0.27 116.57 123.04 1aj3 h LYS 96 Ca 0.36 0.01 0.03 0.00 -2.81 0.00 0.00 60.65 58.25 1aj3 h LYS 96 Cb 0.55 0.05 -0.04 0.00 -1.00 0.00 0.00 32.23 31.79 1aj3 h LYS 96 CO -0.41 -0.14 0.28 1.05 -2.81 0.00 0.00 179.45 177.43 1aj3 h GLU 97 N -0.21 0.53 -0.29 1.90 -0.00 -0.48 -0.57 114.58 115.47 1aj3 h GLU 97 Ca 0.13 -0.03 0.00 0.00 -0.00 0.00 0.00 59.36 59.46 1aj3 h GLU 97 Cb 0.40 -0.12 -0.01 0.00 -0.00 0.00 0.00 28.75 29.02 1aj3 h GLU 97 CO -0.34 0.35 0.18 1.25 -0.00 0.00 0.00 179.01 180.46 1aj3 h LEU 98 N 0.55 0.33 -0.45 3.06 7.12 -0.60 -1.36 115.31 123.96 1aj3 h LEU 98 Ca 0.21 -0.02 0.05 0.00 0.13 0.00 0.00 57.88 58.25 1aj3 h LEU 98 Cb 0.08 -0.08 -0.04 0.00 -0.53 0.00 0.00 40.66 40.08 1aj3 h LEU 98 CO -0.12 0.25 0.19 0.11 -0.13 0.00 0.00 178.44 178.74 1aj3 h LYS 99 N 0.38 0.37 0.12 1.25 1.57 -0.06 -0.64 116.57 119.55 1aj3 h LYS 99 Ca 0.10 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.88 1aj3 h LYS 99 Cb -0.03 -0.08 -0.04 0.00 0.08 0.00 0.00 32.23 32.16 1aj3 h LYS 99 CO -0.02 0.25 -0.31 0.37 -0.57 0.00 0.00 179.45 179.16 1aj3 h GLN 100 N 0.38 -0.51 -0.58 3.15 -0.00 -0.73 0.23 115.11 117.05 1aj3 h GLN 100 Ca 0.20 0.03 0.12 0.00 -0.00 0.00 0.00 58.65 59.01 1aj3 h GLN 100 Cb 0.16 0.12 -0.10 0.00 0.00 0.00 0.00 27.48 27.66 1aj3 h GLN 100 CO -0.18 -0.34 0.01 -0.07 0.00 0.00 0.00 178.83 178.25 1aj3 h LEU 101 N -0.53 -0.23 -0.16 -2.39 3.38 -0.74 -0.79 115.31 113.84 1aj3 h LEU 101 Ca 0.03 0.14 0.03 0.00 0.09 0.00 0.00 57.88 58.17 1aj3 h LEU 101 Cb 0.56 0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.53 1aj3 h LEU 101 CO -0.18 -0.09 -0.03 0.00 0.09 0.00 0.00 178.44 178.23 1aj3 h ALA 102 N 1.52 0.12 -0.56 1.53 0.00 -0.48 -0.75 119.26 120.64 1aj3 h ALA 102 Ca 0.30 0.06 0.10 0.00 0.00 0.00 0.00 54.91 55.37 1aj3 h ALA 102 Cb 0.48 0.11 -0.08 0.00 0.00 0.00 0.00 17.79 18.30 1aj3 h ALA 102 CO -0.49 -0.47 0.10 0.00 0.00 0.00 0.00 179.25 178.40 1aj3 h ALA 103 N 1.16 0.63 -0.50 0.00 0.00 0.34 0.46 119.26 121.36 1aj3 h ALA 103 Ca 0.08 0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1aj3 h ALA 103 Cb 0.11 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 1aj3 h ALA 103 CO -0.16 -0.32 0.32 0.00 0.00 0.00 0.00 179.25 179.10 1aj3 h ALA 104 N 1.45 0.63 -0.34 0.00 0.00 -0.68 -1.91 119.26 118.40 1aj3 h ALA 104 Ca 0.29 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.15 1aj3 h ALA 104 Cb 0.42 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 1aj3 h ALA 104 CO -0.38 0.09 0.19 0.00 0.00 0.00 0.00 179.25 179.15 1aj3 h ARG 105 N 0.67 0.46 -0.01 0.00 2.47 0.16 -1.78 114.38 116.35 1aj3 h ARG 105 Ca 0.18 -0.04 -0.14 0.00 -1.26 0.00 0.00 59.98 58.73 1aj3 h ARG 105 Cb -0.06 -0.10 -0.02 0.00 -1.65 0.00 0.00 29.97 28.15 1aj3 h ARG 105 CO -0.04 0.34 -0.64 0.78 0.56 0.00 0.00 179.97 180.97 1aj3 h GLY 106 N 0.53 0.04 1.00 0.04 0.00 -0.26 -3.51 103.07 100.91 1aj3 h GLY 106 Ca 0.12 -0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.39 1aj3 h GLY 106 CO -0.02 0.05 0.00 -0.18 0.00 0.00 0.00 176.54 176.39