#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 0.95 -0.50 -0.41 1.08 -2.05 -2.79 115.11 111.38 1aj3 h GLN 11 Ca 0.00 -0.06 0.10 0.00 -1.45 0.00 0.00 58.65 57.24 1aj3 h GLN 11 Cb 0.00 -0.21 -0.10 0.00 -0.05 0.00 0.00 27.48 27.12 1aj3 h GLN 11 CO 0.00 0.64 -0.19 0.35 -0.95 0.00 0.00 178.83 178.68 1aj3 h PHE 12 N 0.97 -0.45 -0.55 2.96 3.57 -1.99 0.24 116.94 121.69 1aj3 h PHE 12 Ca 0.26 0.05 0.11 0.00 3.53 0.00 0.00 57.97 61.92 1aj3 h PHE 12 Cb -0.10 0.28 -0.11 0.00 2.79 0.00 0.00 35.95 38.81 1aj3 h PHE 12 CO -0.02 -0.28 -0.16 0.74 -2.23 0.00 0.00 178.31 176.36 1aj3 h PHE 13 N -0.07 -0.36 -0.11 0.41 0.04 -1.94 0.37 116.94 115.29 1aj3 h PHE 13 Ca 0.24 0.05 -0.00 0.00 2.80 0.00 0.00 57.97 61.06 1aj3 h PHE 13 Cb 0.44 0.24 -0.01 0.00 2.20 0.00 0.00 35.95 38.83 1aj3 h PHE 13 CO -0.48 -0.26 0.06 -0.09 -0.60 0.00 0.00 178.31 176.95 1aj3 h ARG 14 N -0.02 0.14 -0.83 1.51 2.43 -1.04 -1.99 114.38 114.57 1aj3 h ARG 14 Ca 0.26 -0.01 0.14 0.00 -0.81 0.00 0.00 59.98 59.56 1aj3 h ARG 14 Cb 0.43 -0.03 -0.09 0.00 -0.42 0.00 0.00 29.97 29.86 1aj3 h ARG 14 CO -0.58 0.13 0.42 -0.44 -1.51 0.00 0.00 179.97 177.99 1aj3 h ASP 15 N 0.11 0.51 0.82 -3.80 3.32 0.13 0.20 116.42 117.71 1aj3 h ASP 15 Ca 0.04 0.09 -0.04 0.00 0.02 0.00 0.00 57.03 57.14 1aj3 h ASP 15 Cb 0.02 0.01 0.01 0.00 0.22 0.00 0.00 39.33 39.59 1aj3 h ASP 15 CO -0.01 0.22 -0.42 -0.03 -1.72 0.00 0.00 179.24 177.29 1aj3 h MET 16 N 0.61 -1.09 -0.70 3.56 4.05 0.11 0.45 114.93 121.92 1aj3 h MET 16 Ca 0.44 0.07 0.11 0.00 -0.28 0.00 0.00 59.70 60.05 1aj3 h MET 16 Cb 0.61 0.25 -0.08 0.00 -0.80 0.00 0.00 31.60 31.58 1aj3 h MET 16 CO -0.35 -0.73 0.30 -0.44 0.23 0.00 0.00 176.91 175.92 1aj3 h ASP 17 N -1.13 0.32 -0.27 1.39 3.32 -0.81 0.96 116.42 120.21 1aj3 h ASP 17 Ca -0.11 0.08 0.05 0.00 0.02 0.00 0.00 57.03 57.08 1aj3 h ASP 17 Cb 0.88 0.04 -0.05 0.00 0.22 0.00 0.00 39.33 40.42 1aj3 h ASP 17 CO 0.17 0.16 -0.07 0.44 -1.72 0.00 0.00 179.24 178.22 1aj3 h ASP 18 N 0.49 -0.26 0.40 6.45 5.19 -0.31 0.31 116.42 128.69 1aj3 h ASP 18 Ca 0.36 0.08 -0.02 0.00 -0.62 0.00 0.00 57.03 56.84 1aj3 h ASP 18 Cb 0.48 0.17 0.00 0.00 0.18 0.00 0.00 39.33 40.16 1aj3 h ASP 18 CO -0.33 -0.09 -0.19 1.05 -3.12 0.00 0.00 179.24 176.55 1aj3 h GLU 19 N -0.01 -0.52 -0.98 3.56 4.11 0.30 0.56 114.58 121.60 1aj3 h GLU 19 Ca 0.13 0.04 0.24 0.00 0.07 0.00 0.00 59.36 59.84 1aj3 h GLU 19 Cb 0.20 0.12 -0.13 0.00 0.50 0.00 0.00 28.75 29.45 1aj3 h GLU 19 CO -0.28 -0.28 0.56 1.49 0.07 0.00 0.00 179.01 180.57 1aj3 h GLU 20 N -0.65 0.52 -0.37 1.06 4.22 -0.53 0.50 114.58 119.33 1aj3 h GLU 20 Ca -0.05 -0.03 -0.03 0.00 0.08 0.00 0.00 59.36 59.33 1aj3 h GLU 20 Cb 0.48 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 1aj3 h GLU 20 CO 0.09 0.35 0.12 1.03 -2.18 0.00 0.00 179.01 178.42 1aj3 h SER 21 N 0.54 0.52 -0.78 1.04 0.87 0.16 -2.77 113.55 113.13 1aj3 h SER 21 Ca 0.63 -0.19 0.18 0.00 -1.23 0.00 0.00 61.79 61.17 1aj3 h SER 21 Cb 1.21 -0.14 -0.11 0.00 -0.44 0.00 0.00 62.40 62.92 1aj3 h SER 21 CO -0.49 0.58 0.23 -0.25 -0.53 0.00 0.00 176.83 176.36 1aj3 h TRP 22 N 0.44 0.36 0.23 2.24 7.01 0.23 0.76 115.95 127.21 1aj3 h TRP 22 Ca 0.12 0.04 0.00 0.00 2.11 0.00 0.00 58.89 61.17 1aj3 h TRP 22 Cb 0.23 -0.04 -0.04 0.00 -2.10 0.00 0.00 29.16 27.22 1aj3 h TRP 22 CO 0.01 -0.08 -0.50 0.82 -2.79 0.00 0.00 178.44 175.90 1aj3 h ILE 23 N 0.30 0.00 -0.92 2.65 2.04 -1.10 0.14 117.51 120.61 1aj3 h ILE 23 Ca 0.45 0.00 0.14 0.00 1.00 0.00 0.00 64.86 66.46 1aj3 h ILE 23 Cb 0.80 0.00 -0.08 0.00 -0.74 0.00 0.00 36.82 36.80 1aj3 h ILE 23 CO -0.52 0.00 0.59 0.11 0.00 0.00 0.00 178.15 178.33 1aj3 h LYS 24 N -0.79 0.73 0.11 2.37 1.57 -1.24 -0.12 116.57 119.20 1aj3 h LYS 24 Ca -0.02 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 1aj3 h LYS 24 Cb 0.75 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.90 1aj3 h LYS 24 CO -0.20 0.48 -0.05 0.93 -0.57 0.00 0.00 179.45 180.04 1aj3 h GLU 25 N 0.75 -0.14 -0.15 3.15 3.07 0.14 -0.75 114.58 120.65 1aj3 h GLU 25 Ca 0.47 0.01 0.01 0.00 -0.50 0.00 0.00 59.36 59.35 1aj3 h GLU 25 Cb 0.70 0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 28.63 1aj3 h GLU 25 CO -0.23 -0.06 0.08 -0.22 -1.40 0.00 0.00 179.01 177.18 1aj3 h LYS 26 N -0.18 0.17 -0.64 2.33 1.63 0.26 -0.72 116.57 119.42 1aj3 h LYS 26 Ca -0.01 -0.01 0.13 0.00 -0.85 0.00 0.00 60.65 59.91 1aj3 h LYS 26 Cb 0.14 -0.04 -0.10 0.00 -0.60 0.00 0.00 32.23 31.63 1aj3 h LYS 26 CO 0.02 0.11 0.04 0.87 -3.45 0.00 0.00 179.45 177.05 1aj3 h LYS 27 N 0.17 0.15 -0.68 1.90 1.57 -0.86 0.31 116.57 119.13 1aj3 h LYS 27 Ca 0.06 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.81 1aj3 h LYS 27 Cb 0.00 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.25 1aj3 h LYS 27 CO -0.03 0.10 0.34 1.25 -0.57 0.00 0.00 179.45 180.54 1aj3 h LEU 28 N 0.16 0.85 -0.59 2.94 7.12 -0.55 -2.43 115.31 122.81 1aj3 h LEU 28 Ca 0.34 -0.08 0.05 0.00 0.13 0.00 0.00 57.88 58.32 1aj3 h LEU 28 Cb 0.56 -0.22 -0.05 0.00 -0.53 0.00 0.00 40.66 40.42 1aj3 h LEU 28 CO -0.52 0.71 0.31 0.25 -0.13 0.00 0.00 178.44 179.07 1aj3 h LEU 29 N 0.95 0.46 -0.37 2.25 7.12 0.11 -2.31 115.31 123.51 1aj3 h LEU 29 Ca 0.24 0.03 0.07 0.00 0.13 0.00 0.00 57.88 58.35 1aj3 h LEU 29 Cb 0.07 -0.06 -0.06 0.00 -0.53 0.00 0.00 40.66 40.08 1aj3 h LEU 29 CO -0.03 0.30 0.00 0.58 -0.13 0.00 0.00 178.44 179.16 1aj3 h VAL 30 N 0.59 0.72 -0.94 1.05 2.07 -0.79 0.19 116.25 119.14 1aj3 h VAL 30 Ca 0.26 -0.04 0.23 0.00 0.82 0.00 0.00 66.70 67.98 1aj3 h VAL 30 Cb 0.16 0.61 -0.07 0.00 -1.52 0.00 0.00 31.29 30.48 1aj3 h VAL 30 CO -0.17 0.02 0.63 0.77 0.02 0.00 0.00 177.57 178.83 1aj3 h SER 31 N 0.10 0.35 0.24 0.57 4.64 -1.34 0.09 113.55 118.21 1aj3 h SER 31 Ca 0.18 0.04 -0.32 0.00 -0.47 0.00 0.00 61.79 61.23 1aj3 h SER 31 Cb 0.25 -0.02 0.04 0.00 -0.31 0.00 0.00 62.40 62.36 1aj3 h SER 31 CO -0.30 0.12 -1.42 0.28 -0.87 0.00 0.00 176.83 174.63 1aj3 h SER 32 N 0.34 0.79 -0.95 4.97 0.02 -0.80 -3.31 113.55 114.61 1aj3 h SER 32 Ca 0.49 -0.93 0.08 0.00 -0.84 0.00 0.00 61.79 60.60 1aj3 h SER 32 Cb 1.34 -0.26 -0.07 0.00 0.14 0.00 0.00 62.40 63.56 1aj3 h SER 32 CO -0.17 1.68 0.60 -0.33 -1.14 0.00 0.00 176.83 177.47 1aj3 h GLU 33 N 0.08 1.02 -4.76 3.45 4.39 0.11 -3.26 114.58 115.61 1aj3 h GLU 33 Ca -0.25 -0.06 -0.61 0.00 0.34 0.00 0.00 59.36 58.78 1aj3 h GLU 33 Cb 2.10 -0.23 -0.01 0.00 -0.10 0.00 0.00 28.75 30.51 1aj3 h GLU 33 CO 0.25 0.68 2.26 -0.40 -1.16 0.00 0.00 179.01 180.64 1aj3 n ASP 34 N -4.58 3.34 -2.63 1.42 5.75 -0.42 -4.90 116.55 114.53 1aj3 n ASP 34 Ca 0.15 -2.76 0.00 0.00 -0.01 0.00 0.00 54.79 52.17 1aj3 n ASP 34 Cb 0.22 -1.47 0.00 0.00 -1.03 0.00 0.00 41.12 38.84 1aj3 n ASP 34 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1aj3 n TYR 35 N 8.65 0.00 -3.07 2.11 0.18 -1.23 -4.99 117.16 118.80 1aj3 n TYR 35 Ca 0.49 0.00 -0.19 0.00 1.88 0.00 0.00 57.90 60.08 1aj3 n TYR 35 Cb 0.42 0.00 -0.03 0.00 -0.38 0.00 0.00 39.34 39.36 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 -2.08 0.00 0.00 176.86 175.19 1aj3 n GLY 36 N 3.29 3.86 1.86 -7.48 0.00 -1.26 -5.07 105.19 100.40 1aj3 n GLY 36 Ca 0.00 -1.89 0.00 0.00 0.00 0.00 0.00 46.02 44.13 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 0.13 -5.06 -0.01 1.61 0.00 -1.26 -4.94 116.66 107.13 1aj3 n ARG 37 Ca 0.25 3.63 0.09 0.00 -0.00 0.00 0.00 57.85 61.82 1aj3 n ARG 37 Cb 0.62 -3.91 -0.13 0.00 0.00 0.00 0.00 32.46 29.04 1aj3 n ARG 37 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.63 177.23 1aj3 n ASP 38 N 1.24 0.82 0.00 6.15 5.75 -1.26 -4.98 116.55 124.27 1aj3 n ASP 38 Ca 0.00 -0.28 0.00 0.00 -0.01 0.00 0.00 54.79 54.50 1aj3 n ASP 38 Cb 0.00 1.58 0.00 0.00 -1.03 0.00 0.00 41.12 41.67 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 -1.92 0.00 -2.31 -2.12 7.94 -1.26 -4.97 117.00 112.37 1aj3 n LEU 39 Ca -0.01 0.00 -0.02 0.00 -1.11 0.00 0.00 56.01 54.86 1aj3 n LEU 39 Cb 0.42 0.00 0.06 0.00 0.53 0.00 0.00 43.42 44.43 1aj3 n LEU 39 CO 0.38 0.00 0.50 1.07 -1.11 0.00 0.00 177.39 178.22 1aj3 n THR 40 N -1.51 0.00 -0.34 1.96 5.66 -1.26 -5.04 114.28 113.75 1aj3 n THR 40 Ca 0.00 -0.70 -0.03 0.00 -3.05 0.00 0.00 64.05 60.28 1aj3 n THR 40 Cb 0.00 0.77 0.01 0.00 -1.55 0.00 0.00 70.33 69.56 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 -0.74 -1.89 0.42 1.09 0.00 -1.26 -0.96 105.19 101.85 1aj3 n GLY 41 Ca -0.12 0.99 -0.12 0.00 0.00 0.00 0.00 46.02 46.77 1aj3 n GLY 41 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1aj3 h VAL 42 N 0.00 0.00 -0.66 1.61 2.07 -1.99 1.02 116.25 118.31 1aj3 h VAL 42 Ca 0.27 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.76 1aj3 h VAL 42 Cb 0.49 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 30.23 1aj3 h VAL 42 CO -0.86 0.00 0.29 -0.61 0.02 0.00 0.00 177.57 176.41 1aj3 h GLN 43 N -0.28 0.94 0.00 1.57 4.15 -1.66 -1.60 115.11 118.24 1aj3 h GLN 43 Ca 0.09 -0.14 -0.06 0.00 0.77 0.00 0.00 58.65 59.31 1aj3 h GLN 43 Cb 0.52 -0.17 -0.01 0.00 0.21 0.00 0.00 27.48 28.03 1aj3 h GLN 43 CO -0.65 0.75 -0.28 -0.97 -1.93 0.00 0.00 178.83 175.75 1aj3 h ASN 44 N 0.93 0.00 0.47 -0.69 -1.24 0.81 -2.29 115.58 113.57 1aj3 h ASN 44 Ca 0.22 0.00 -0.02 0.00 0.71 0.00 0.00 56.30 57.21 1aj3 h ASN 44 Cb 0.14 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.20 1aj3 h ASN 44 CO -0.02 0.28 -0.23 0.25 -1.29 0.00 0.00 177.43 176.42 1aj3 h LEU 45 N 0.00 -0.54 -1.13 0.34 6.46 0.20 -0.83 115.31 119.81 1aj3 h LEU 45 Ca -0.00 -0.08 0.16 0.00 -0.12 0.00 0.00 57.88 57.83 1aj3 h LEU 45 Cb 0.54 0.14 -0.09 0.00 -0.73 0.00 0.00 40.66 40.52 1aj3 h LEU 45 CO 0.04 -0.18 0.61 0.03 -0.62 0.00 0.00 178.44 178.31 1aj3 h ARG 46 N -0.94 0.76 0.54 1.25 3.08 -1.38 0.17 114.38 117.86 1aj3 h ARG 46 Ca -0.06 -0.05 -0.03 0.00 0.07 0.00 0.00 59.98 59.91 1aj3 h ARG 46 Cb 0.59 -0.17 0.01 0.00 0.08 0.00 0.00 29.97 30.47 1aj3 h ARG 46 CO 0.11 0.50 -0.26 0.87 -1.07 0.00 0.00 179.97 180.12 1aj3 h LYS 47 N 0.78 -0.70 -0.59 0.04 1.57 -1.26 -0.89 116.57 115.52 1aj3 h LYS 47 Ca 0.51 0.05 0.08 0.00 -1.87 0.00 0.00 60.65 59.42 1aj3 h LYS 47 Cb 0.76 0.16 -0.07 0.00 0.08 0.00 0.00 32.23 33.16 1aj3 h LYS 47 CO -0.28 -0.45 0.23 0.87 -0.57 0.00 0.00 179.45 179.25 1aj3 h LYS 48 N -0.76 0.41 -0.38 3.15 1.57 -0.07 -1.69 116.57 118.81 1aj3 h LYS 48 Ca -0.07 -0.02 0.07 0.00 -1.87 0.00 0.00 60.65 58.76 1aj3 h LYS 48 Cb 0.57 -0.09 -0.07 0.00 0.08 0.00 0.00 32.23 32.72 1aj3 h LYS 48 CO 0.12 0.27 -0.08 1.25 -0.57 0.00 0.00 179.45 180.44 1aj3 h HIS 49 N 0.43 -0.18 -0.75 -1.35 2.76 -0.46 0.79 115.15 116.39 1aj3 h HIS 49 Ca 0.29 0.03 0.16 0.00 -2.20 0.00 0.00 60.37 58.65 1aj3 h HIS 49 Cb 0.33 0.14 -0.11 0.00 1.55 0.00 0.00 27.41 29.32 1aj3 h HIS 49 CO -0.16 -0.15 0.24 -0.22 -1.30 0.00 0.00 177.93 176.34 1aj3 h LYS 50 N 0.01 0.33 -0.37 5.26 3.11 -0.22 0.30 116.57 124.99 1aj3 h LYS 50 Ca 0.18 -0.02 -0.10 0.00 -2.81 0.00 0.00 60.65 57.90 1aj3 h LYS 50 Cb 0.27 -0.08 -0.02 0.00 -1.00 0.00 0.00 32.23 31.41 1aj3 h LYS 50 CO -0.38 0.22 -0.19 -0.09 -2.81 0.00 0.00 179.45 176.20 1aj3 h ARG 51 N 0.34 0.70 -0.42 1.90 2.43 -0.89 -2.92 114.38 115.53 1aj3 h ARG 51 Ca 0.43 -0.26 0.01 0.00 -0.81 0.00 0.00 59.98 59.34 1aj3 h ARG 51 Cb 0.71 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 30.19 1aj3 h ARG 51 CO -0.47 0.84 0.27 -0.07 -1.51 0.00 0.00 179.97 179.04 1aj3 h LEU 52 N 0.62 0.47 -0.22 3.80 4.07 0.18 -1.15 115.31 123.07 1aj3 h LEU 52 Ca 0.09 -0.01 0.06 0.00 0.08 0.00 0.00 57.88 58.10 1aj3 h LEU 52 Cb 0.67 -0.11 -0.07 0.00 1.08 0.00 0.00 40.66 42.22 1aj3 h LEU 52 CO 0.05 0.34 -0.32 -0.33 -1.08 0.00 0.00 178.44 177.10 1aj3 h GLU 53 N 0.55 -0.32 -0.30 1.13 4.39 -0.72 0.20 114.58 119.51 1aj3 h GLU 53 Ca 0.15 0.02 0.06 0.00 0.34 0.00 0.00 59.36 59.94 1aj3 h GLU 53 Cb -0.06 0.07 -0.06 0.00 -0.10 0.00 0.00 28.75 28.60 1aj3 h GLU 53 CO -0.04 -0.22 -0.11 0.00 -1.16 0.00 0.00 179.01 177.48 1aj3 h ALA 54 N 0.56 0.14 -0.29 3.43 0.00 -1.40 -0.79 119.26 120.91 1aj3 h ALA 54 Ca 0.12 0.12 0.07 0.00 0.00 0.00 0.00 54.91 55.21 1aj3 h ALA 54 Cb 0.53 0.30 -0.08 0.00 0.00 0.00 0.00 17.79 18.54 1aj3 h ALA 54 CO -0.41 -0.50 -0.32 0.93 0.00 0.00 0.00 179.25 178.94 1aj3 h GLU 55 N -0.06 -0.29 -0.72 0.00 5.08 0.07 0.43 114.58 119.09 1aj3 h GLU 55 Ca 0.15 0.02 0.12 0.00 -1.00 0.00 0.00 59.36 58.66 1aj3 h GLU 55 Cb 0.29 0.07 -0.05 0.00 0.50 0.00 0.00 28.75 29.56 1aj3 h GLU 55 CO -0.34 -0.20 0.48 -0.07 -1.00 0.00 0.00 179.01 177.88 1aj3 h LEU 56 N -0.30 0.44 -1.02 1.33 3.38 0.12 -0.75 115.31 118.50 1aj3 h LEU 56 Ca 0.14 0.02 -0.10 0.00 0.09 0.00 0.00 57.88 58.03 1aj3 h LEU 56 Cb 0.53 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 1aj3 h LEU 56 CO -0.46 0.24 -0.41 0.00 0.09 0.00 0.00 178.44 177.90 1aj3 h ALA 57 N 1.65 1.17 0.00 1.53 0.00 0.48 -2.90 119.26 121.20 1aj3 h ALA 57 Ca 0.34 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1aj3 h ALA 57 Cb 0.68 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1aj3 h ALA 57 CO -0.11 0.57 0.00 0.00 0.00 0.00 0.00 179.25 179.71 1aj3 h ALA 58 N 1.45 1.00 -0.62 0.00 0.00 -0.27 -3.21 119.26 117.60 1aj3 h ALA 58 Ca 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 1aj3 h ALA 58 Cb 0.79 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.56 1aj3 h ALA 58 CO 0.06 0.00 0.21 0.45 0.00 0.00 0.00 179.25 179.97 1aj3 h HIS 59 N 0.00 0.98 0.74 0.00 -0.00 -1.40 -0.53 115.15 114.93 1aj3 h HIS 59 Ca 0.00 -0.09 -0.03 0.00 -0.00 0.00 0.00 60.37 60.24 1aj3 h HIS 59 Cb 0.67 -0.29 0.00 0.00 -0.00 0.00 0.00 27.41 27.80 1aj3 h HIS 59 CO 0.00 0.80 -0.42 1.49 -0.00 0.00 0.00 177.93 179.80 1aj3 h GLU 60 N 0.87 -1.03 -0.34 2.45 4.57 -1.70 0.22 114.58 119.63 1aj3 h GLU 60 Ca 0.20 0.07 0.00 0.00 -1.18 0.00 0.00 59.36 58.45 1aj3 h GLU 60 Cb 0.27 0.23 -0.02 0.00 -0.16 0.00 0.00 28.75 29.07 1aj3 h GLU 60 CO -0.01 -0.69 0.23 -1.00 -1.18 0.00 0.00 179.01 176.36 1aj3 h PRO 61 N -1.07 0.45 -0.17 0.92 0.13 -1.70 0.36 132.00 130.93 1aj3 h PRO 61 Ca -0.10 -0.03 -0.05 0.00 -0.87 0.00 0.00 66.00 64.95 1aj3 h PRO 61 Cb 0.84 -0.10 -0.00 0.00 0.13 0.00 0.00 31.00 31.87 1aj3 h PRO 61 CO 0.13 0.30 -0.10 0.00 -0.23 0.00 0.00 178.00 178.10 1aj3 h ALA 62 N 1.12 0.24 0.21 -0.56 0.00 -1.11 -2.91 119.26 116.26 1aj3 h ALA 62 Ca 0.12 -0.29 -0.28 0.00 0.00 0.00 0.00 54.91 54.47 1aj3 h ALA 62 Cb -0.05 -0.06 0.03 0.00 0.00 0.00 0.00 17.79 17.71 1aj3 h ALA 62 CO -0.03 0.08 -1.24 0.82 0.00 0.00 0.00 179.25 178.88 1aj3 h ILE 63 N 0.04 1.36 -0.32 0.00 2.04 -0.56 -3.35 117.51 116.73 1aj3 h ILE 63 Ca 0.04 -2.63 0.07 0.00 1.00 0.00 0.00 64.86 63.33 1aj3 h ILE 63 Cb 0.59 3.10 -0.07 0.00 -0.74 0.00 0.00 36.82 39.70 1aj3 h ILE 63 CO 0.03 0.77 -0.12 -0.61 0.00 0.00 0.00 178.15 178.22 1aj3 h GLN 64 N -0.06 -0.06 -0.80 2.37 -0.00 -0.34 -1.60 115.11 114.62 1aj3 h GLN 64 Ca -0.22 0.00 0.17 0.00 -0.00 0.00 0.00 58.65 58.61 1aj3 h GLN 64 Cb 1.97 0.01 -0.15 0.00 0.00 0.00 0.00 27.48 29.31 1aj3 h GLN 64 CO 0.23 -0.04 -0.11 0.78 0.00 0.00 0.00 178.83 179.69 1aj3 h GLY 65 N -0.06 0.73 0.98 2.39 0.00 -1.64 0.30 103.07 105.77 1aj3 h GLY 65 Ca 0.16 0.20 -0.02 0.00 0.00 0.00 0.00 47.33 47.67 1aj3 h GLY 65 CO -0.36 -0.32 -0.25 -2.08 0.00 0.00 0.00 176.54 173.53 1aj3 h VAL 66 N 0.03 0.48 -0.47 4.60 2.07 -1.44 -1.32 116.25 120.20 1aj3 h VAL 66 Ca 0.41 0.00 0.09 0.00 0.82 0.00 0.00 66.70 68.03 1aj3 h VAL 66 Cb 0.69 0.48 -0.08 0.00 -1.52 0.00 0.00 31.29 30.86 1aj3 h VAL 66 CO -0.78 0.00 -0.05 -0.07 0.02 0.00 0.00 177.57 176.69 1aj3 h LEU 67 N -0.69 -0.30 -0.15 2.57 -0.00 -0.41 0.15 115.31 116.48 1aj3 h LEU 67 Ca -0.07 0.12 0.04 0.00 -0.00 0.00 0.00 57.88 57.98 1aj3 h LEU 67 Cb 0.54 0.24 -0.04 0.00 -0.00 0.00 0.00 40.66 41.39 1aj3 h LEU 67 CO 0.10 -0.10 -0.11 -0.78 -0.00 0.00 0.00 178.44 177.54 1aj3 h ASP 68 N 0.06 -0.36 -0.29 -0.43 3.58 -0.31 0.78 116.42 119.45 1aj3 h ASP 68 Ca 0.23 0.08 -0.00 0.00 0.42 0.00 0.00 57.03 57.76 1aj3 h ASP 68 Cb 0.35 0.19 -0.01 0.00 1.72 0.00 0.00 39.33 41.58 1aj3 h ASP 68 CO -0.43 -0.15 0.18 0.74 -2.88 0.00 0.00 179.24 176.70 1aj3 h THR 69 N -0.12 1.10 -0.93 2.25 2.02 -0.46 -2.49 112.91 114.28 1aj3 h THR 69 Ca 0.10 -0.22 0.06 0.00 0.77 0.00 0.00 66.41 67.12 1aj3 h THR 69 Cb 0.26 0.73 -0.06 0.00 -1.74 0.00 0.00 68.15 67.33 1aj3 h THR 69 CO -0.23 0.09 0.59 1.23 0.37 0.00 0.00 175.52 177.58 1aj3 h GLY 70 N 0.37 1.41 0.86 2.16 0.00 -0.26 0.89 103.07 108.50 1aj3 h GLY 70 Ca 0.10 -0.43 0.03 0.00 0.00 0.00 0.00 47.33 47.03 1aj3 h GLY 70 CO -0.02 0.31 0.45 1.70 0.00 0.00 0.00 176.54 178.97 1aj3 h LYS 71 N 1.08 0.84 -0.16 4.80 3.11 -0.48 -0.70 116.57 125.07 1aj3 h LYS 71 Ca 0.40 -0.05 -0.02 0.00 -2.81 0.00 0.00 60.65 58.17 1aj3 h LYS 71 Cb 0.16 -0.19 -0.01 0.00 -1.00 0.00 0.00 32.23 31.19 1aj3 h LYS 71 CO -0.17 0.56 0.02 0.87 -2.81 0.00 0.00 179.45 177.92 1aj3 h LYS 72 N 0.87 0.26 -0.73 1.90 6.56 -0.89 -2.88 116.57 121.66 1aj3 h LYS 72 Ca 0.29 -0.07 0.16 0.00 -1.06 0.00 0.00 60.65 59.96 1aj3 h LYS 72 Cb 0.03 -0.03 -0.11 0.00 -0.57 0.00 0.00 32.23 31.55 1aj3 h LYS 72 CO -0.11 0.45 0.18 1.25 -2.06 0.00 0.00 179.45 179.15 1aj3 h LEU 73 N 0.04 0.02 0.23 2.94 6.46 -0.28 -0.33 115.31 124.38 1aj3 h LEU 73 Ca 0.05 0.15 0.01 0.00 -0.12 0.00 0.00 57.88 57.96 1aj3 h LEU 73 Cb 0.32 0.19 -0.04 0.00 -0.73 0.00 0.00 40.66 40.40 1aj3 h LEU 73 CO 0.00 -0.04 -0.39 0.28 -0.62 0.00 0.00 178.44 177.67 1aj3 h SER 74 N 0.27 -1.12 -0.50 1.25 0.02 -0.94 0.80 113.55 113.34 1aj3 h SER 74 Ca 0.41 0.11 0.08 0.00 -0.84 0.00 0.00 61.79 61.56 1aj3 h SER 74 Cb 0.70 0.40 -0.03 0.00 0.14 0.00 0.00 62.40 63.62 1aj3 h SER 74 CO -0.51 -0.50 0.34 0.44 -1.14 0.00 0.00 176.83 175.46 1aj3 h ASP 75 N -0.70 0.28 1.38 3.07 3.32 -1.16 -0.38 116.42 122.23 1aj3 h ASP 75 Ca 0.00 0.00 -0.12 0.00 0.02 0.00 0.00 57.03 56.93 1aj3 h ASP 75 Cb 0.68 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 40.16 1aj3 h ASP 75 CO -0.16 0.17 -0.63 0.44 -1.72 0.00 0.00 179.24 177.34 1aj3 h ASP 76 N 0.31 0.00 -3.49 6.45 5.19 -0.06 -3.39 116.42 121.43 1aj3 h ASP 76 Ca 0.23 0.00 -0.62 0.00 -0.62 0.00 0.00 57.03 56.01 1aj3 h ASP 76 Cb 0.48 0.00 -0.41 0.00 0.18 0.00 0.00 39.33 39.58 1aj3 h ASP 76 CO -0.05 0.57 -0.63 0.20 -3.12 0.00 0.00 179.24 176.22 1aj3 s ASN 77 N -6.45 4.38 0.13 6.45 0.02 0.27 -4.97 114.94 114.78 1aj3 s ASN 77 Ca 0.03 -3.45 -0.25 0.00 -1.02 0.00 0.00 52.86 48.17 1aj3 s ASN 77 Cb 0.08 -1.52 -0.03 0.00 0.02 0.00 0.00 41.25 39.80 1aj3 s ASN 77 CO 0.76 -0.15 1.63 0.74 0.02 0.00 0.00 177.10 180.10 1aj3 h THR 78 N 4.82 0.37 -3.19 1.60 2.02 -1.76 -2.99 112.91 113.78 1aj3 h THR 78 Ca 0.07 0.00 -0.70 0.00 0.77 0.00 0.00 66.41 66.55 1aj3 h THR 78 Cb 0.82 0.37 -0.19 0.00 -1.74 0.00 0.00 68.15 67.41 1aj3 h THR 78 CO 0.67 0.00 -0.02 -0.51 0.37 0.00 0.00 175.52 176.03 1aj3 s ILE 79 N -6.05 4.94 0.00 3.11 1.10 -1.26 -4.10 121.20 118.95 1aj3 s ILE 79 Ca -0.15 -0.73 0.00 0.00 -0.51 0.00 0.00 60.65 59.26 1aj3 s ILE 79 Cb 0.10 -4.30 0.00 0.00 0.15 0.00 0.00 42.46 38.41 1aj3 s ILE 79 CO 0.66 -0.82 0.00 0.61 -2.11 0.00 0.00 174.94 173.28 1aj3 n GLY 80 N 5.20 1.84 0.36 1.50 0.00 -1.26 -4.99 105.19 107.84 1aj3 n GLY 80 Ca -0.08 -0.13 0.21 0.00 0.00 0.00 0.00 46.02 46.02 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 0.45 -0.31 1.61 2.10 -1.67 -0.58 116.57 118.17 1aj3 h LYS 81 Ca 0.00 -0.03 0.07 0.00 -2.00 0.00 0.00 60.65 58.69 1aj3 h LYS 81 Cb 0.00 -0.10 -0.07 0.00 -0.90 0.00 0.00 32.23 31.16 1aj3 h LYS 81 CO 0.00 0.30 -0.17 1.05 -2.00 0.00 0.00 179.45 178.63 1aj3 h GLU 82 N 0.47 -0.13 -0.17 0.07 9.09 -1.88 0.29 114.58 122.32 1aj3 h GLU 82 Ca 0.67 0.01 0.05 0.00 0.05 0.00 0.00 59.36 60.14 1aj3 h GLU 82 Cb 1.44 0.03 -0.06 0.00 -1.65 0.00 0.00 28.75 28.51 1aj3 h GLU 82 CO -0.48 -0.08 -0.24 1.49 0.05 0.00 0.00 179.01 179.75 1aj3 h GLU 83 N -0.13 -0.27 -0.42 1.06 4.22 -1.53 -0.83 114.58 116.68 1aj3 h GLU 83 Ca 0.16 0.02 0.07 0.00 0.08 0.00 0.00 59.36 59.69 1aj3 h GLU 83 Cb 0.38 0.06 -0.06 0.00 0.50 0.00 0.00 28.75 29.63 1aj3 h GLU 83 CO -0.39 -0.18 0.08 0.82 -2.18 0.00 0.00 179.01 177.16 1aj3 h ILE 84 N -0.28 0.77 -0.71 2.32 2.04 -1.32 -1.08 117.51 119.26 1aj3 h ILE 84 Ca 0.11 -0.07 0.10 0.00 1.00 0.00 0.00 64.86 66.00 1aj3 h ILE 84 Cb 0.45 0.55 -0.07 0.00 -0.74 0.00 0.00 36.82 37.00 1aj3 h ILE 84 CO -0.33 0.04 0.34 0.06 0.00 0.00 0.00 178.15 178.25 1aj3 h GLN 85 N 0.21 0.55 -0.10 2.37 -0.00 -0.16 0.20 115.11 118.17 1aj3 h GLN 85 Ca 0.20 -0.03 0.00 0.00 -0.00 0.00 0.00 58.65 58.82 1aj3 h GLN 85 Cb 0.25 -0.12 -0.01 0.00 -0.00 0.00 0.00 27.48 27.61 1aj3 h GLN 85 CO -0.27 0.36 0.07 0.37 -0.00 0.00 0.00 178.83 179.36 1aj3 h GLN 86 N 0.56 0.14 -0.12 0.06 5.75 -0.17 0.83 115.11 122.16 1aj3 h GLN 86 Ca 0.36 -0.01 0.02 0.00 -0.15 0.00 0.00 58.65 58.87 1aj3 h GLN 86 Cb 0.41 -0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.90 1aj3 h GLN 86 CO -0.29 0.09 -0.03 -0.09 -2.65 0.00 0.00 178.83 175.86 1aj3 h ARG 87 N 0.14 -0.00 -0.94 1.69 2.43 -0.19 -2.03 114.38 115.48 1aj3 h ARG 87 Ca 0.04 0.00 0.05 0.00 -0.81 0.00 0.00 59.98 59.25 1aj3 h ARG 87 Cb -0.01 0.00 -0.06 0.00 -0.42 0.00 0.00 29.97 29.48 1aj3 h ARG 87 CO -0.01 -0.00 0.61 1.25 -1.51 0.00 0.00 179.97 180.31 1aj3 h LEU 88 N -0.00 1.00 -1.57 3.80 6.46 -0.43 -0.89 115.31 123.67 1aj3 h LEU 88 Ca 0.06 -0.00 0.11 0.00 -0.12 0.00 0.00 57.88 57.93 1aj3 h LEU 88 Cb 0.09 -0.22 -0.04 0.00 -0.73 0.00 0.00 40.66 39.76 1aj3 h LEU 88 CO -0.12 0.67 0.46 0.00 -0.62 0.00 0.00 178.44 178.82 1aj3 h ALA 89 N 1.40 2.00 -0.27 1.25 0.00 -0.13 -0.76 119.26 122.76 1aj3 h ALA 89 Ca 0.39 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 55.24 1aj3 h ALA 89 Cb 0.06 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1aj3 h ALA 89 CO -0.14 -0.17 -0.04 1.96 0.00 0.00 0.00 179.25 180.86 1aj3 h GLN 90 N 0.47 0.51 -0.39 0.00 1.08 -0.69 -2.26 115.11 113.82 1aj3 h GLN 90 Ca 0.32 -0.18 0.08 0.00 -1.45 0.00 0.00 58.65 57.42 1aj3 h GLN 90 Cb 0.63 -0.03 -0.07 0.00 -0.05 0.00 0.00 27.48 27.96 1aj3 h GLN 90 CO -0.10 0.70 -0.05 0.35 -0.95 0.00 0.00 178.83 178.78 1aj3 h PHE 91 N 0.27 -0.11 -0.18 2.96 3.04 -0.92 0.06 116.94 122.05 1aj3 h PHE 91 Ca 0.07 0.03 0.04 0.00 3.98 0.00 0.00 57.97 62.09 1aj3 h PHE 91 Cb 0.50 0.11 -0.04 0.00 2.56 0.00 0.00 35.95 39.08 1aj3 h PHE 91 CO 0.05 -0.12 -0.06 0.28 -2.02 0.00 0.00 178.31 176.44 1aj3 h VAL 92 N 0.05 0.79 -0.52 1.41 2.07 -1.31 -1.38 116.25 117.37 1aj3 h VAL 92 Ca 0.19 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.81 1aj3 h VAL 92 Cb 0.28 0.79 -0.08 0.00 -1.52 0.00 0.00 31.29 30.77 1aj3 h VAL 92 CO -0.36 0.00 0.06 -0.78 0.02 0.00 0.00 177.57 176.51 1aj3 h ASP 93 N -0.02 -0.11 0.14 0.57 3.58 -0.70 0.35 116.42 120.23 1aj3 h ASP 93 Ca 0.09 0.11 0.02 0.00 0.42 0.00 0.00 57.03 57.67 1aj3 h ASP 93 Cb 0.15 0.17 -0.05 0.00 1.72 0.00 0.00 39.33 41.33 1aj3 h ASP 93 CO -0.20 -0.03 -0.47 -0.74 -2.88 0.00 0.00 179.24 174.93 1aj3 h HIS 94 N 0.18 -1.33 -0.86 0.28 2.76 -0.20 -0.63 115.15 115.36 1aj3 h HIS 94 Ca 0.27 0.03 0.10 0.00 -2.20 0.00 0.00 60.37 58.57 1aj3 h HIS 94 Cb 0.39 0.56 -0.08 0.00 1.55 0.00 0.00 27.41 29.84 1aj3 h HIS 94 CO -0.27 -0.56 0.50 2.35 -1.30 0.00 0.00 177.93 178.65 1aj3 h TRP 95 N -0.71 0.91 -0.56 5.26 7.01 -0.52 -0.49 115.95 126.85 1aj3 h TRP 95 Ca 0.01 0.03 0.11 0.00 2.11 0.00 0.00 58.89 61.15 1aj3 h TRP 95 Cb 0.73 -0.28 -0.09 0.00 -2.10 0.00 0.00 29.16 27.42 1aj3 h TRP 95 CO -0.39 0.37 0.02 -0.22 -2.79 0.00 0.00 178.44 175.43 1aj3 h LYS 96 N 0.83 0.14 -0.63 2.65 3.64 0.84 0.24 116.57 124.28 1aj3 h LYS 96 Ca 0.42 -0.01 -0.09 0.00 -1.27 0.00 0.00 60.65 59.70 1aj3 h LYS 96 Cb 0.38 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 32.15 1aj3 h LYS 96 CO -0.25 0.09 0.04 1.49 -2.27 0.00 0.00 179.45 178.55 1aj3 h GLU 97 N 0.14 1.09 -0.80 1.90 4.57 0.11 -2.69 114.58 118.90 1aj3 h GLU 97 Ca 0.29 -0.32 0.07 0.00 -1.18 0.00 0.00 59.36 58.21 1aj3 h GLU 97 Cb 0.44 -0.11 -0.06 0.00 -0.16 0.00 0.00 28.75 28.86 1aj3 h GLU 97 CO -0.45 1.04 0.47 1.25 -1.18 0.00 0.00 179.01 180.14 1aj3 h LEU 98 N 1.00 0.72 0.20 1.64 6.46 0.64 -0.97 115.31 125.00 1aj3 h LEU 98 Ca 0.19 0.03 0.01 0.00 -0.12 0.00 0.00 57.88 57.98 1aj3 h LEU 98 Cb 0.52 -0.12 -0.03 0.00 -0.73 0.00 0.00 40.66 40.30 1aj3 h LEU 98 CO 0.02 0.45 -0.31 0.50 -0.62 0.00 0.00 178.44 178.48 1aj3 h LYS 99 N 0.84 -0.56 -0.40 1.25 3.64 -0.32 0.18 116.57 121.21 1aj3 h LYS 99 Ca 0.36 0.04 0.08 0.00 -1.27 0.00 0.00 60.65 59.86 1aj3 h LYS 99 Cb 0.23 0.13 -0.09 0.00 -0.41 0.00 0.00 32.23 32.09 1aj3 h LYS 99 CO -0.20 -0.38 -0.24 0.37 -2.27 0.00 0.00 179.45 176.74 1aj3 h GLN 100 N -0.58 -0.16 -0.50 1.90 -0.00 -1.20 0.11 115.11 114.68 1aj3 h GLN 100 Ca 0.01 0.01 0.10 0.00 -0.00 0.00 0.00 58.65 58.77 1aj3 h GLN 100 Cb 0.57 0.04 -0.10 0.00 0.00 0.00 0.00 27.48 28.00 1aj3 h GLN 100 CO -0.13 -0.11 -0.13 -0.07 0.00 0.00 0.00 178.83 178.39 1aj3 h LEU 101 N -0.17 -0.48 -0.71 -2.39 4.07 -0.63 0.57 115.31 115.56 1aj3 h LEU 101 Ca 0.19 0.15 0.09 0.00 0.08 0.00 0.00 57.88 58.39 1aj3 h LEU 101 Cb 0.47 0.32 -0.07 0.00 1.08 0.00 0.00 40.66 42.45 1aj3 h LEU 101 CO -0.50 -0.17 0.36 0.00 -1.08 0.00 0.00 178.44 177.06 1aj3 h ALA 102 N 1.49 0.98 -0.56 1.53 0.00 0.75 -1.04 119.26 122.42 1aj3 h ALA 102 Ca 0.24 0.05 0.06 0.00 0.00 0.00 0.00 54.91 55.26 1aj3 h ALA 102 Cb 0.37 -0.06 -0.05 0.00 0.00 0.00 0.00 17.79 18.05 1aj3 h ALA 102 CO -0.52 -0.03 0.27 0.00 0.00 0.00 0.00 179.25 178.98 1aj3 h ALA 103 N 1.42 0.72 -0.42 0.00 0.00 0.87 -1.73 119.26 120.12 1aj3 h ALA 103 Ca 0.35 0.03 0.07 0.00 0.00 0.00 0.00 54.91 55.36 1aj3 h ALA 103 Cb 0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 17.79 18.02 1aj3 h ALA 103 CO -0.26 -0.09 0.04 0.00 0.00 0.00 0.00 179.25 178.95 1aj3 h ALA 104 N 1.32 0.43 -0.61 0.00 0.00 0.07 -0.46 119.26 120.01 1aj3 h ALA 104 Ca 0.25 0.11 0.09 0.00 0.00 0.00 0.00 54.91 55.36 1aj3 h ALA 104 Cb 0.19 0.17 -0.07 0.00 0.00 0.00 0.00 17.79 18.08 1aj3 h ALA 104 CO -0.19 -0.36 0.23 -0.09 0.00 0.00 0.00 179.25 178.84 1aj3 h ARG 105 N 0.15 0.40 -0.89 0.00 9.65 -0.73 0.32 114.38 123.29 1aj3 h ARG 105 Ca 0.21 -0.02 0.13 0.00 -1.10 0.00 0.00 59.98 59.19 1aj3 h ARG 105 Cb 0.29 -0.09 -0.07 0.00 -1.39 0.00 0.00 29.97 28.71 1aj3 h ARG 105 CO -0.32 0.27 0.57 0.78 2.80 0.00 0.00 179.97 184.07 1aj3 h GLY 106 N 0.41 1.25 1.00 2.80 0.00 -0.29 -3.52 103.07 104.72 1aj3 h GLY 106 Ca 0.31 -0.32 0.00 0.00 0.00 0.00 0.00 47.33 47.31 1aj3 h GLY 106 CO -0.30 0.12 0.00 -1.06 0.00 0.00 0.00 176.54 175.30