#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 0.37 -0.88 1.57 4.20 -2.05 -1.87 115.11 116.45 1aj3 h GLN 11 Ca 0.00 -0.02 0.21 0.00 0.06 0.00 0.00 58.65 58.89 1aj3 h GLN 11 Cb 0.00 -0.08 -0.12 0.00 0.30 0.00 0.00 27.48 27.58 1aj3 h GLN 11 CO 0.00 0.25 0.37 0.35 -0.67 0.00 0.00 178.83 179.13 1aj3 h PHE 12 N 0.38 0.62 -0.27 2.96 3.57 -1.98 0.16 116.94 122.38 1aj3 h PHE 12 Ca 0.17 0.04 0.06 0.00 3.53 0.00 0.00 57.97 61.77 1aj3 h PHE 12 Cb 0.08 -0.14 -0.06 0.00 2.79 0.00 0.00 35.95 38.63 1aj3 h PHE 12 CO -0.11 -0.03 -0.10 0.35 -2.23 0.00 0.00 178.31 176.20 1aj3 h PHE 13 N 0.41 -0.23 -0.22 0.41 3.04 -1.79 0.64 116.94 119.21 1aj3 h PHE 13 Ca 0.54 0.03 -0.00 0.00 3.98 0.00 0.00 57.97 62.51 1aj3 h PHE 13 Cb 0.98 0.14 -0.01 0.00 2.56 0.00 0.00 35.95 39.63 1aj3 h PHE 13 CO -0.15 -0.16 0.13 -0.09 -2.02 0.00 0.00 178.31 176.02 1aj3 h ARG 14 N -0.05 0.30 -0.60 1.11 9.65 -0.74 -2.14 114.38 121.91 1aj3 h ARG 14 Ca 0.14 -0.03 0.12 0.00 -1.10 0.00 0.00 59.98 59.11 1aj3 h ARG 14 Cb 0.26 -0.06 -0.11 0.00 -1.39 0.00 0.00 29.97 28.67 1aj3 h ARG 14 CO -0.31 0.25 -0.09 -0.44 2.80 0.00 0.00 179.97 182.19 1aj3 h ASP 15 N 0.26 -0.44 0.18 -3.80 3.32 0.13 0.33 116.42 116.41 1aj3 h ASP 15 Ca 0.08 0.17 -0.00 0.00 0.02 0.00 0.00 57.03 57.29 1aj3 h ASP 15 Cb 0.03 0.33 -0.01 0.00 0.22 0.00 0.00 39.33 39.91 1aj3 h ASP 15 CO -0.01 -0.16 -0.12 0.24 -1.72 0.00 0.00 179.24 177.46 1aj3 h MET 16 N 0.04 -0.29 -0.74 3.56 2.86 -0.59 -0.60 114.93 119.18 1aj3 h MET 16 Ca 0.30 0.02 0.10 0.00 -2.06 0.00 0.00 59.70 58.06 1aj3 h MET 16 Cb 0.48 0.07 -0.08 0.00 0.06 0.00 0.00 31.60 32.13 1aj3 h MET 16 CO -0.58 -0.19 0.37 0.22 1.06 0.00 0.00 176.91 177.79 1aj3 h ASP 17 N -0.30 0.47 -0.44 1.22 1.82 -0.60 0.11 116.42 118.70 1aj3 h ASP 17 Ca -0.01 0.07 0.04 0.00 -0.39 0.00 0.00 57.03 56.73 1aj3 h ASP 17 Cb 0.26 -0.01 -0.04 0.00 0.68 0.00 0.00 39.33 40.22 1aj3 h ASP 17 CO 0.01 0.26 0.21 -0.78 -1.61 0.00 0.00 179.24 177.33 1aj3 h ASP 18 N 0.61 0.30 0.26 2.28 1.82 0.15 0.19 116.42 122.02 1aj3 h ASP 18 Ca 0.37 0.03 -0.01 0.00 -0.39 0.00 0.00 57.03 57.02 1aj3 h ASP 18 Cb 0.41 -0.03 0.00 0.00 0.68 0.00 0.00 39.33 40.40 1aj3 h ASP 18 CO -0.29 0.22 -0.12 1.05 -1.61 0.00 0.00 179.24 178.49 1aj3 h GLU 19 N 0.43 -0.33 -0.87 0.28 4.11 -0.04 -0.46 114.58 117.70 1aj3 h GLU 19 Ca 0.19 0.02 0.21 0.00 0.07 0.00 0.00 59.36 59.85 1aj3 h GLU 19 Cb 0.11 0.08 -0.12 0.00 0.50 0.00 0.00 28.75 29.31 1aj3 h GLU 19 CO -0.14 -0.05 0.34 1.49 0.07 0.00 0.00 179.01 180.71 1aj3 h GLU 20 N -0.60 0.35 0.02 1.06 4.57 -0.59 0.28 114.58 119.67 1aj3 h GLU 20 Ca -0.04 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.13 1aj3 h GLU 20 Cb 0.43 -0.08 -0.00 0.00 -0.16 0.00 0.00 28.75 28.94 1aj3 h GLU 20 CO 0.06 0.23 -0.02 1.03 -1.18 0.00 0.00 179.01 179.12 1aj3 h SER 21 N 0.36 -0.06 -0.70 1.04 0.87 -0.30 -2.40 113.55 112.35 1aj3 h SER 21 Ca 0.53 0.01 0.14 0.00 -1.23 0.00 0.00 61.79 61.24 1aj3 h SER 21 Cb 1.00 0.02 -0.10 0.00 -0.44 0.00 0.00 62.40 62.88 1aj3 h SER 21 CO -0.54 -0.04 0.18 -0.25 -0.53 0.00 0.00 176.83 175.66 1aj3 h TRP 22 N -0.05 0.29 -0.13 2.24 7.01 0.12 -1.29 115.95 124.14 1aj3 h TRP 22 Ca 0.00 0.04 0.04 0.00 2.11 0.00 0.00 58.89 61.08 1aj3 h TRP 22 Cb 0.05 -0.02 -0.07 0.00 -2.10 0.00 0.00 29.16 27.03 1aj3 h TRP 22 CO -0.09 -0.04 -0.49 0.82 -2.79 0.00 0.00 178.44 175.85 1aj3 h ILE 23 N 0.30 0.06 -0.55 2.65 2.04 -0.62 0.53 117.51 121.92 1aj3 h ILE 23 Ca 0.39 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.36 1aj3 h ILE 23 Cb 0.62 0.06 -0.10 0.00 -0.74 0.00 0.00 36.82 36.67 1aj3 h ILE 23 CO -0.46 0.00 -0.13 0.11 0.00 0.00 0.00 178.15 177.67 1aj3 h LYS 24 N -0.55 0.01 -0.38 2.37 1.57 -0.99 0.21 116.57 118.81 1aj3 h LYS 24 Ca 0.05 -0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.89 1aj3 h LYS 24 Cb 0.66 -0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.92 1aj3 h LYS 24 CO -0.42 0.00 0.09 0.93 -0.57 0.00 0.00 179.45 179.49 1aj3 h GLU 25 N 0.01 0.22 -0.37 3.15 3.07 -0.49 -1.45 114.58 118.71 1aj3 h GLU 25 Ca 0.26 -0.01 -0.03 0.00 -0.50 0.00 0.00 59.36 59.08 1aj3 h GLU 25 Cb 0.40 -0.05 -0.02 0.00 -0.84 0.00 0.00 28.75 28.25 1aj3 h GLU 25 CO -0.56 0.14 0.12 -0.22 -1.40 0.00 0.00 179.01 177.10 1aj3 h LYS 26 N 0.22 0.57 -0.90 2.33 3.11 0.29 -2.42 116.57 119.77 1aj3 h LYS 26 Ca 0.18 -0.12 0.21 0.00 -2.81 0.00 0.00 60.65 58.11 1aj3 h LYS 26 Cb 0.20 -0.08 -0.12 0.00 -1.00 0.00 0.00 32.23 31.23 1aj3 h LYS 26 CO -0.23 0.58 0.43 -0.22 -2.81 0.00 0.00 179.45 177.20 1aj3 h LYS 27 N 0.45 0.45 -0.68 1.90 3.11 -0.04 0.42 116.57 122.19 1aj3 h LYS 27 Ca 0.12 -0.03 0.05 0.00 -2.81 0.00 0.00 60.65 57.99 1aj3 h LYS 27 Cb 0.24 -0.10 -0.05 0.00 -1.00 0.00 0.00 32.23 31.32 1aj3 h LYS 27 CO -0.01 0.30 0.39 1.25 -2.81 0.00 0.00 179.45 178.57 1aj3 h LEU 28 N 0.47 0.59 -0.74 5.20 7.12 -0.78 -1.58 115.31 125.59 1aj3 h LEU 28 Ca 0.55 0.02 0.09 0.00 0.13 0.00 0.00 57.88 58.67 1aj3 h LEU 28 Cb 1.01 -0.10 -0.07 0.00 -0.53 0.00 0.00 40.66 40.97 1aj3 h LEU 28 CO -0.49 0.39 0.39 -0.07 -0.13 0.00 0.00 178.44 178.53 1aj3 h LEU 29 N 0.73 0.55 -1.10 2.25 3.38 0.00 0.25 115.31 121.37 1aj3 h LEU 29 Ca 0.30 0.05 0.14 0.00 0.09 0.00 0.00 57.88 58.46 1aj3 h LEU 29 Cb 0.16 -0.05 -0.08 0.00 0.09 0.00 0.00 40.66 40.77 1aj3 h LEU 29 CO -0.17 0.32 0.61 0.58 0.09 0.00 0.00 178.44 179.88 1aj3 h VAL 30 N 0.68 0.86 0.00 1.22 2.07 -0.74 0.34 116.25 120.68 1aj3 h VAL 30 Ca 0.35 -0.30 -0.08 0.00 0.82 0.00 0.00 66.70 67.50 1aj3 h VAL 30 Cb 0.32 -0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 30.00 1aj3 h VAL 30 CO -0.24 0.16 -0.36 0.28 0.02 0.00 0.00 177.57 177.43 1aj3 h SER 31 N 0.87 0.00 0.58 0.57 0.02 -0.74 -3.03 113.55 111.83 1aj3 h SER 31 Ca 0.49 0.00 -0.28 0.00 -0.84 0.00 0.00 61.79 61.16 1aj3 h SER 31 Cb 0.62 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.16 1aj3 h SER 31 CO -0.26 0.36 -1.31 0.77 -1.14 0.00 0.00 176.83 175.25 1aj3 h SER 32 N 0.00 0.43 0.00 3.07 4.64 0.35 -3.30 113.55 118.74 1aj3 h SER 32 Ca -0.00 -0.49 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 1aj3 h SER 32 Cb 0.76 -0.14 0.00 0.00 -0.31 0.00 0.00 62.40 62.71 1aj3 h SER 32 CO 0.05 1.39 0.00 -0.62 -0.87 0.00 0.00 176.83 176.77 1aj3 n GLU 33 N -3.52 0.86 -2.69 4.77 -0.58 0.47 -4.72 120.64 115.22 1aj3 n GLU 33 Ca -0.10 0.00 -0.43 0.00 -0.42 0.00 0.00 57.16 56.21 1aj3 n GLU 33 Cb 1.03 -1.09 -0.01 0.00 -0.57 0.00 0.00 31.44 30.80 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 0.94 6.75 0.00 1.62 1.47 -1.25 -3.59 116.67 122.61 1aj3 s ASP 34 Ca 0.00 -2.18 0.00 0.00 1.18 0.00 0.00 52.55 51.55 1aj3 s ASP 34 Cb 0.00 -2.52 0.00 0.00 -0.34 0.00 0.00 42.92 40.06 1aj3 s ASP 34 CO 0.00 -1.18 0.00 0.00 0.68 0.00 0.00 175.17 174.67 1aj3 n TYR 35 N 7.80 0.00 0.00 2.11 0.18 -1.26 -5.10 117.16 120.89 1aj3 n TYR 35 Ca 0.38 0.00 0.00 0.00 1.88 0.00 0.00 57.90 60.16 1aj3 n TYR 35 Cb 0.47 0.00 0.00 0.00 -0.38 0.00 0.00 39.34 39.43 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 0.00 0.09 0.15 -7.48 0.00 -1.24 -0.53 105.19 96.19 1aj3 n GLY 36 Ca 0.00 0.07 0.15 0.00 0.00 0.00 0.00 46.02 46.25 1aj3 n GLY 36 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1aj3 n ARG 37 N 0.00 -0.03 -2.23 1.61 0.00 -1.26 -4.67 116.66 110.08 1aj3 n ARG 37 Ca 0.00 0.63 -0.04 0.00 -0.00 0.00 0.00 57.85 58.44 1aj3 n ARG 37 Cb 0.00 -1.14 -0.01 0.00 0.00 0.00 0.00 32.46 31.31 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 -4.00 -1.88 -1.68 6.15 2.03 0.31 -0.57 116.55 116.91 1aj3 n ASP 38 Ca 0.18 0.34 -0.10 0.00 0.52 0.00 0.00 54.79 55.73 1aj3 n ASP 38 Cb 0.61 -1.75 -0.03 0.00 -0.72 0.00 0.00 41.12 39.22 1aj3 n ASP 38 CO 0.00 0.00 0.00 -0.11 -1.92 0.00 0.00 177.20 175.17 1aj3 n LEU 39 N -2.37 -0.77 -2.82 -2.67 7.94 -1.26 -4.78 117.00 110.27 1aj3 n LEU 39 Ca -0.05 0.25 -0.00 0.00 -1.11 0.00 0.00 56.01 55.09 1aj3 n LEU 39 Cb 0.47 -1.70 0.01 0.00 0.53 0.00 0.00 43.42 42.73 1aj3 n LEU 39 CO 0.06 -0.37 0.36 0.28 -1.11 0.00 0.00 177.39 176.62 1aj3 s THR 40 N -2.05 -0.44 0.09 1.96 -1.32 0.27 -5.07 115.64 109.08 1aj3 s THR 40 Ca 0.00 -0.17 -0.35 0.00 -1.21 0.00 0.00 61.69 59.97 1aj3 s THR 40 Cb 0.00 0.00 -0.15 0.00 -1.51 0.00 0.00 72.50 70.84 1aj3 s THR 40 CO 0.00 0.00 1.55 1.23 -2.21 0.00 0.00 174.62 175.19 1aj3 h GLY 41 N 5.34 -1.21 -0.31 6.08 0.00 -1.86 0.29 103.07 111.40 1aj3 h GLY 41 Ca -0.00 0.62 0.04 0.00 0.00 0.00 0.00 47.33 47.99 1aj3 h GLY 41 CO -0.04 -0.31 -0.52 -2.08 0.00 0.00 0.00 176.54 173.58 1aj3 h VAL 42 N -0.85 0.00 -0.43 4.60 2.07 -1.97 0.61 116.25 120.28 1aj3 h VAL 42 Ca -0.03 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.44 1aj3 h VAL 42 Cb 0.80 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 1aj3 h VAL 42 CO -0.19 0.00 0.07 1.56 0.02 0.00 0.00 177.57 179.03 1aj3 h GLN 43 N -0.43 0.65 -0.17 1.57 1.08 -1.97 -1.90 115.11 113.94 1aj3 h GLN 43 Ca 0.06 -0.13 -0.06 0.00 -1.45 0.00 0.00 58.65 57.07 1aj3 h GLN 43 Cb 0.59 -0.10 -0.01 0.00 -0.05 0.00 0.00 27.48 27.90 1aj3 h GLN 43 CO -0.52 0.62 -0.15 -0.97 -0.95 0.00 0.00 178.83 176.86 1aj3 h ASN 44 N 0.63 0.27 0.71 1.46 -1.24 0.87 0.77 115.58 119.05 1aj3 h ASN 44 Ca 0.14 -0.06 -0.03 0.00 0.71 0.00 0.00 56.30 57.05 1aj3 h ASN 44 Cb 0.29 -0.07 0.01 0.00 0.73 0.00 0.00 38.32 39.27 1aj3 h ASN 44 CO 0.00 0.45 -0.34 0.25 -1.29 0.00 0.00 177.43 176.50 1aj3 h LEU 45 N 0.27 -0.81 -1.55 0.34 5.85 0.98 0.26 115.31 120.65 1aj3 h LEU 45 Ca 0.05 0.03 0.04 0.00 0.84 0.00 0.00 57.88 58.84 1aj3 h LEU 45 Cb 0.43 0.21 -0.03 0.00 0.37 0.00 0.00 40.66 41.64 1aj3 h LEU 45 CO 0.03 -0.46 0.35 0.03 -0.34 0.00 0.00 178.44 178.06 1aj3 h ARG 46 N -1.20 0.57 0.04 1.25 -0.00 -1.44 0.10 114.38 113.70 1aj3 h ARG 46 Ca -0.10 -0.03 -0.00 0.00 -0.50 0.00 0.00 59.98 59.35 1aj3 h ARG 46 Cb 0.73 -0.13 0.00 0.00 0.00 0.00 0.00 29.97 30.57 1aj3 h ARG 46 CO 0.16 0.38 -0.02 -0.22 0.00 0.00 0.00 179.97 180.27 1aj3 h LYS 47 N 0.59 -0.05 -0.62 0.04 3.11 -0.74 -1.92 116.57 116.98 1aj3 h LYS 47 Ca 0.22 0.00 0.02 0.00 -2.81 0.00 0.00 60.65 58.08 1aj3 h LYS 47 Cb 0.13 0.01 -0.03 0.00 -1.00 0.00 0.00 32.23 31.34 1aj3 h LYS 47 CO -0.06 0.17 0.40 -0.22 -2.81 0.00 0.00 179.45 176.93 1aj3 h LYS 48 N -0.27 0.78 -0.23 1.90 1.63 0.17 -2.68 116.57 117.87 1aj3 h LYS 48 Ca -0.01 -0.05 0.06 0.00 -0.85 0.00 0.00 60.65 59.81 1aj3 h LYS 48 Cb 0.25 -0.18 -0.07 0.00 -0.60 0.00 0.00 32.23 31.63 1aj3 h LYS 48 CO 0.01 0.52 -0.28 0.45 -3.45 0.00 0.00 179.45 176.69 1aj3 h HIS 49 N 0.80 -0.76 -0.71 1.91 3.86 -0.82 0.24 115.15 119.67 1aj3 h HIS 49 Ca 0.24 0.04 0.15 0.00 -1.16 0.00 0.00 60.37 59.64 1aj3 h HIS 49 Cb -0.04 0.37 -0.11 0.00 1.06 0.00 0.00 27.41 28.68 1aj3 h HIS 49 CO -0.04 -0.35 0.13 -0.22 0.86 0.00 0.00 177.93 178.31 1aj3 h LYS 50 N -0.30 0.22 -0.22 2.45 1.63 -1.01 0.36 116.57 119.70 1aj3 h LYS 50 Ca 0.13 -0.01 -0.10 0.00 -0.85 0.00 0.00 60.65 59.81 1aj3 h LYS 50 Cb 0.50 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 32.07 1aj3 h LYS 50 CO -0.40 0.14 -0.30 0.00 -3.45 0.00 0.00 179.45 175.44 1aj3 h ARG 51 N 0.23 0.44 -0.52 1.90 3.08 -1.10 -2.90 114.38 115.50 1aj3 h ARG 51 Ca 0.40 -0.18 -0.06 0.00 0.07 0.00 0.00 59.98 60.21 1aj3 h ARG 51 Cb 0.68 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.69 1aj3 h ARG 51 CO -0.52 0.70 0.10 1.25 -1.07 0.00 0.00 179.97 180.42 1aj3 h LEU 52 N 0.38 0.82 -0.07 3.04 5.85 0.29 -1.12 115.31 124.50 1aj3 h LEU 52 Ca 0.05 -0.25 0.03 0.00 0.84 0.00 0.00 57.88 58.55 1aj3 h LEU 52 Cb 0.73 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.51 1aj3 h LEU 52 CO 0.06 0.86 -0.12 -0.33 -0.34 0.00 0.00 178.44 178.57 1aj3 h GLU 53 N 0.74 -0.16 -0.21 1.25 4.39 -0.38 0.28 114.58 120.50 1aj3 h GLU 53 Ca 0.16 0.01 0.04 0.00 0.34 0.00 0.00 59.36 59.91 1aj3 h GLU 53 Cb 0.38 0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 29.04 1aj3 h GLU 53 CO 0.01 -0.11 -0.01 0.00 -1.16 0.00 0.00 179.01 177.74 1aj3 h ALA 54 N 0.86 0.18 -0.17 3.43 0.00 -1.39 -1.61 119.26 120.56 1aj3 h ALA 54 Ca 0.07 0.06 0.05 0.00 0.00 0.00 0.00 54.91 55.09 1aj3 h ALA 54 Cb 0.26 0.10 -0.06 0.00 0.00 0.00 0.00 17.79 18.09 1aj3 h ALA 54 CO -0.17 -0.44 -0.25 0.93 0.00 0.00 0.00 179.25 179.33 1aj3 h GLU 55 N 0.06 -0.28 -0.74 0.00 5.08 -0.59 -1.68 114.58 116.43 1aj3 h GLU 55 Ca 0.10 0.02 0.14 0.00 -1.00 0.00 0.00 59.36 58.62 1aj3 h GLU 55 Cb 0.13 0.06 -0.10 0.00 0.50 0.00 0.00 28.75 29.34 1aj3 h GLU 55 CO -0.17 -0.19 0.27 1.25 -1.00 0.00 0.00 179.01 179.17 1aj3 h LEU 56 N -0.29 0.22 -0.32 1.33 5.85 -0.01 -2.08 115.31 120.01 1aj3 h LEU 56 Ca 0.11 0.11 0.07 0.00 0.84 0.00 0.00 57.88 59.02 1aj3 h LEU 56 Cb 0.46 0.11 -0.08 0.00 0.37 0.00 0.00 40.66 41.52 1aj3 h LEU 56 CO -0.34 0.08 -0.28 0.00 -0.34 0.00 0.00 178.44 177.56 1aj3 h ALA 57 N 1.55 -0.15 -0.97 1.25 0.00 -0.34 -1.03 119.26 119.57 1aj3 h ALA 57 Ca 0.41 0.09 0.23 0.00 0.00 0.00 0.00 54.91 55.64 1aj3 h ALA 57 Cb 0.62 0.60 -0.08 0.00 0.00 0.00 0.00 17.79 18.94 1aj3 h ALA 57 CO -0.42 -0.69 0.64 0.00 0.00 0.00 0.00 179.25 178.78 1aj3 h ALA 58 N 0.79 2.26 -0.09 0.00 0.00 -1.19 0.91 119.26 121.94 1aj3 h ALA 58 Ca 0.16 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 1aj3 h ALA 58 Cb 0.50 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1aj3 h ALA 58 CO -0.46 -0.60 -0.07 0.45 0.00 0.00 0.00 179.25 178.57 1aj3 h HIS 59 N 0.38 0.13 0.44 0.00 -0.00 -1.15 -1.95 115.15 113.00 1aj3 h HIS 59 Ca 0.52 -0.01 -0.02 0.00 -0.00 0.00 0.00 60.37 60.87 1aj3 h HIS 59 Cb 1.36 -0.04 0.00 0.00 -0.00 0.00 0.00 27.41 28.73 1aj3 h HIS 59 CO -0.00 0.21 -0.21 0.93 -0.00 0.00 0.00 177.93 178.85 1aj3 h GLU 60 N 0.13 -0.57 -1.00 2.45 3.07 -0.79 0.75 114.58 118.62 1aj3 h GLU 60 Ca 0.03 0.04 0.03 0.00 -0.50 0.00 0.00 59.36 58.96 1aj3 h GLU 60 Cb 0.21 0.13 -0.06 0.00 -0.84 0.00 0.00 28.75 28.20 1aj3 h GLU 60 CO 0.01 -0.38 0.66 -1.35 -1.40 0.00 0.00 179.01 176.55 1aj3 h PRO 61 N -0.63 1.26 0.02 2.33 0.11 -1.65 0.31 132.00 133.76 1aj3 h PRO 61 Ca -0.06 -0.08 -0.00 0.00 0.11 0.00 0.00 66.00 65.97 1aj3 h PRO 61 Cb 0.45 -0.29 0.00 0.00 0.11 0.00 0.00 31.00 31.28 1aj3 h PRO 61 CO 0.10 0.84 -0.01 0.00 -0.21 0.00 0.00 178.00 178.72 1aj3 h ALA 62 N 1.39 -0.02 0.05 -0.75 0.00 -1.37 -2.85 119.26 115.71 1aj3 h ALA 62 Ca 0.39 -0.38 -0.28 0.00 0.00 0.00 0.00 54.91 54.64 1aj3 h ALA 62 Cb -0.06 0.01 0.02 0.00 0.00 0.00 0.00 17.79 17.76 1aj3 h ALA 62 CO -0.11 -0.09 -1.12 0.82 0.00 0.00 0.00 179.25 178.75 1aj3 h ILE 63 N -0.86 1.30 -0.11 0.00 1.08 0.51 -3.23 117.51 116.20 1aj3 h ILE 63 Ca -0.00 -2.38 -0.02 0.00 -0.39 0.00 0.00 64.86 62.07 1aj3 h ILE 63 Cb 0.77 2.52 -0.00 0.00 -3.07 0.00 0.00 36.82 37.04 1aj3 h ILE 63 CO 0.00 0.73 0.00 1.56 -0.69 0.00 0.00 178.15 179.75 1aj3 h GLN 64 N 0.32 0.20 -0.79 2.37 4.20 -0.27 -2.58 115.11 118.56 1aj3 h GLN 64 Ca -0.15 -0.06 0.16 0.00 0.06 0.00 0.00 58.65 58.66 1aj3 h GLN 64 Cb 1.78 -0.02 -0.15 0.00 0.30 0.00 0.00 27.48 29.39 1aj3 h GLN 64 CO 0.21 0.45 -0.15 0.78 -0.67 0.00 0.00 178.83 179.45 1aj3 h GLY 65 N -0.07 0.65 0.90 3.46 0.00 -1.59 0.34 103.07 106.76 1aj3 h GLY 65 Ca 0.03 0.22 -0.04 0.00 0.00 0.00 0.00 47.33 47.55 1aj3 h GLY 65 CO 0.01 -0.31 -0.35 -2.08 0.00 0.00 0.00 176.54 173.81 1aj3 h VAL 66 N 0.02 0.22 -0.78 4.60 2.07 -1.55 -1.89 116.25 118.95 1aj3 h VAL 66 Ca 0.39 -0.15 0.12 0.00 0.82 0.00 0.00 66.70 67.89 1aj3 h VAL 66 Cb 0.63 0.26 -0.08 0.00 -1.52 0.00 0.00 31.29 30.58 1aj3 h VAL 66 CO -0.78 0.01 0.39 0.17 0.02 0.00 0.00 177.57 177.38 1aj3 h LEU 67 N -1.08 0.48 -0.09 2.57 8.10 -0.95 0.93 115.31 125.27 1aj3 h LEU 67 Ca -0.10 0.08 0.02 0.00 0.11 0.00 0.00 57.88 57.99 1aj3 h LEU 67 Cb 0.76 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.96 1aj3 h LEU 67 CO 0.16 0.24 -0.05 -0.78 -4.11 0.00 0.00 178.44 173.90 1aj3 h ASP 68 N 0.61 -0.16 -0.14 0.17 3.58 -0.27 0.97 116.42 121.19 1aj3 h ASP 68 Ca 0.41 0.04 -0.01 0.00 0.42 0.00 0.00 57.03 57.89 1aj3 h ASP 68 Cb 0.51 0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.64 1aj3 h ASP 68 CO -0.32 -0.07 0.06 0.74 -2.88 0.00 0.00 179.24 176.78 1aj3 h THR 69 N -0.05 1.12 -0.81 2.25 2.02 -0.55 -1.69 112.91 115.21 1aj3 h THR 69 Ca 0.05 -0.36 0.13 0.00 0.77 0.00 0.00 66.41 67.00 1aj3 h THR 69 Cb 0.12 1.12 -0.09 0.00 -1.74 0.00 0.00 68.15 67.56 1aj3 h THR 69 CO -0.12 0.11 0.40 1.23 0.37 0.00 0.00 175.52 177.52 1aj3 h GLY 70 N 0.09 1.27 1.23 2.16 0.00 -0.55 0.14 103.07 107.41 1aj3 h GLY 70 Ca 0.05 -0.24 -0.02 0.00 0.00 0.00 0.00 47.33 47.12 1aj3 h GLY 70 CO -0.01 -0.01 0.37 1.70 0.00 0.00 0.00 176.54 178.59 1aj3 h LYS 71 N 0.61 1.00 -0.60 4.80 3.11 -0.44 -2.24 116.57 122.81 1aj3 h LYS 71 Ca 0.43 -0.12 -0.01 0.00 -2.81 0.00 0.00 60.65 58.14 1aj3 h LYS 71 Cb 0.57 -0.20 -0.03 0.00 -1.00 0.00 0.00 32.23 31.57 1aj3 h LYS 71 CO -0.34 0.75 0.33 0.87 -2.81 0.00 0.00 179.45 178.25 1aj3 h LYS 72 N 1.01 0.84 -0.82 1.90 1.57 0.16 -1.84 116.57 119.39 1aj3 h LYS 72 Ca 0.25 -0.10 0.06 0.00 -1.87 0.00 0.00 60.65 59.00 1aj3 h LYS 72 Cb 0.06 -0.16 -0.06 0.00 0.08 0.00 0.00 32.23 32.14 1aj3 h LYS 72 CO -0.04 0.64 0.49 -0.07 -0.57 0.00 0.00 179.45 179.90 1aj3 h LEU 73 N 0.81 0.76 -0.14 2.94 3.38 -0.66 -2.25 115.31 120.16 1aj3 h LEU 73 Ca 0.21 0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.20 1aj3 h LEU 73 Cb 0.04 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 1aj3 h LEU 73 CO -0.03 0.48 0.08 0.28 0.09 0.00 0.00 178.44 179.34 1aj3 h SER 74 N 0.90 0.17 -0.93 -0.43 0.02 -1.01 0.21 113.55 112.47 1aj3 h SER 74 Ca 0.36 -0.05 0.17 0.00 -0.84 0.00 0.00 61.79 61.43 1aj3 h SER 74 Cb 0.19 -0.04 -0.10 0.00 0.14 0.00 0.00 62.40 62.59 1aj3 h SER 74 CO -0.18 0.17 0.53 0.44 -1.14 0.00 0.00 176.83 176.64 1aj3 h ASP 75 N 0.15 0.65 0.68 3.07 3.32 -0.78 0.15 116.42 123.66 1aj3 h ASP 75 Ca 0.05 0.10 -0.20 0.00 0.02 0.00 0.00 57.03 57.00 1aj3 h ASP 75 Cb 0.03 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 39.56 1aj3 h ASP 75 CO -0.01 0.24 -0.91 0.44 -1.72 0.00 0.00 179.24 177.28 1aj3 h ASP 76 N 0.69 0.19 -3.30 6.45 3.32 -1.07 -3.49 116.42 119.22 1aj3 h ASP 76 Ca 0.53 -0.17 -0.03 0.00 0.02 0.00 0.00 57.03 57.38 1aj3 h ASP 76 Cb 0.80 -0.06 0.03 0.00 0.22 0.00 0.00 39.33 40.31 1aj3 h ASP 76 CO -0.38 1.00 -0.12 -3.20 -1.72 0.00 0.00 179.24 174.82 1aj3 n ASN 77 N -3.60 -2.61 -4.73 6.45 5.15 0.72 -5.01 115.26 111.64 1aj3 n ASN 77 Ca -0.03 -0.10 -0.41 0.00 -0.60 0.00 0.00 54.58 53.44 1aj3 n ASN 77 Cb 0.84 -1.14 -0.03 0.00 -0.53 0.00 0.00 39.78 38.92 1aj3 n ASN 77 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 1aj3 s THR 78 N -3.05 3.60 -0.68 -0.44 2.01 -1.10 -4.92 115.64 111.06 1aj3 s THR 78 Ca 0.06 1.27 -0.26 0.00 0.31 0.00 0.00 61.69 63.07 1aj3 s THR 78 Cb -0.01 -3.81 -0.05 0.00 0.01 0.00 0.00 72.50 68.64 1aj3 s THR 78 CO 0.10 0.16 2.07 -0.63 -0.69 0.00 0.00 174.62 175.64 1aj3 s ILE 79 N 0.38 3.25 0.00 1.82 1.01 -1.26 -1.47 121.20 124.93 1aj3 s ILE 79 Ca 0.56 -0.00 0.00 0.00 0.00 0.00 0.00 60.65 61.21 1aj3 s ILE 79 Cb -0.33 -3.63 0.00 0.00 0.01 0.00 0.00 42.46 38.51 1aj3 s ILE 79 CO 0.34 -0.61 0.00 0.61 0.00 0.00 0.00 174.94 175.29 1aj3 n GLY 80 N 6.18 1.11 0.33 6.18 0.00 -1.26 -5.01 105.19 112.72 1aj3 n GLY 80 Ca 0.32 0.00 0.25 0.00 0.00 0.00 0.00 46.02 46.59 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 0.15 -0.16 1.61 2.10 -1.65 0.21 116.57 118.83 1aj3 h LYS 81 Ca 0.00 -0.01 0.05 0.00 -2.00 0.00 0.00 60.65 58.69 1aj3 h LYS 81 Cb 0.00 -0.03 -0.06 0.00 -0.90 0.00 0.00 32.23 31.23 1aj3 h LYS 81 CO 0.00 0.10 -0.24 0.93 -2.00 0.00 0.00 179.45 178.24 1aj3 h GLU 82 N 0.16 -0.28 -0.55 0.07 3.07 -1.95 0.90 114.58 115.99 1aj3 h GLU 82 Ca 0.75 0.02 0.04 0.00 -0.50 0.00 0.00 59.36 59.67 1aj3 h GLU 82 Cb 1.79 0.06 -0.04 0.00 -0.84 0.00 0.00 28.75 29.72 1aj3 h GLU 82 CO -0.70 -0.19 0.30 1.49 -1.40 0.00 0.00 179.01 178.51 1aj3 h GLU 83 N -0.29 0.56 -0.61 2.33 4.22 -1.03 -1.85 114.58 117.90 1aj3 h GLU 83 Ca 0.11 -0.03 0.10 0.00 0.08 0.00 0.00 59.36 59.62 1aj3 h GLU 83 Cb 0.46 -0.13 -0.08 0.00 0.50 0.00 0.00 28.75 29.50 1aj3 h GLU 83 CO -0.33 0.37 0.20 0.82 -2.18 0.00 0.00 179.01 177.90 1aj3 h ILE 84 N 0.58 0.73 -0.47 2.32 2.04 -0.61 -1.03 117.51 121.07 1aj3 h ILE 84 Ca 0.24 -0.13 0.09 0.00 1.00 0.00 0.00 64.86 66.07 1aj3 h ILE 84 Cb 0.12 0.33 -0.08 0.00 -0.74 0.00 0.00 36.82 36.45 1aj3 h ILE 84 CO -0.15 0.07 -0.05 -0.61 0.00 0.00 0.00 178.15 177.41 1aj3 h GLN 85 N 0.37 0.06 -0.31 2.37 4.15 -0.02 0.10 115.11 121.83 1aj3 h GLN 85 Ca 0.31 -0.00 0.05 0.00 0.77 0.00 0.00 58.65 59.78 1aj3 h GLN 85 Cb 0.41 -0.01 -0.05 0.00 0.21 0.00 0.00 27.48 28.04 1aj3 h GLN 85 CO -0.34 0.04 0.03 0.37 -1.93 0.00 0.00 178.83 177.00 1aj3 h GLN 86 N 0.06 0.12 -0.19 1.69 5.75 -0.96 0.21 115.11 121.80 1aj3 h GLN 86 Ca 0.23 -0.01 0.05 0.00 -0.15 0.00 0.00 58.65 58.77 1aj3 h GLN 86 Cb 0.35 -0.03 -0.05 0.00 1.07 0.00 0.00 27.48 28.83 1aj3 h GLN 86 CO -0.43 0.08 -0.11 0.00 -2.65 0.00 0.00 178.83 175.72 1aj3 h ARG 87 N 0.12 -0.10 -0.55 1.69 2.47 -0.32 -0.68 114.38 117.01 1aj3 h ARG 87 Ca 0.15 0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.88 1aj3 h ARG 87 Cb 0.18 0.02 -0.03 0.00 -1.65 0.00 0.00 29.97 28.50 1aj3 h ARG 87 CO -0.23 -0.07 0.36 1.25 0.56 0.00 0.00 179.97 181.84 1aj3 h LEU 88 N -0.11 0.64 -2.00 3.04 7.12 -0.30 -1.07 115.31 122.62 1aj3 h LEU 88 Ca 0.11 -0.02 0.08 0.00 0.13 0.00 0.00 57.88 58.17 1aj3 h LEU 88 Cb 0.27 -0.16 -0.01 0.00 -0.53 0.00 0.00 40.66 40.23 1aj3 h LEU 88 CO -0.25 0.47 0.19 0.00 -0.13 0.00 0.00 178.44 178.72 1aj3 h ALA 89 N 1.64 2.25 -0.05 1.25 0.00 0.94 -1.64 119.26 123.66 1aj3 h ALA 89 Ca 0.20 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 1aj3 h ALA 89 Cb -0.07 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.74 1aj3 h ALA 89 CO -0.04 -0.33 -0.03 1.96 0.00 0.00 0.00 179.25 180.81 1aj3 h GLN 90 N 0.00 0.11 -0.53 0.00 4.20 -0.75 -1.88 115.11 116.26 1aj3 h GLN 90 Ca 0.13 -0.05 0.09 0.00 0.06 0.00 0.00 58.65 58.87 1aj3 h GLN 90 Cb 0.51 -0.00 -0.07 0.00 0.30 0.00 0.00 27.48 28.22 1aj3 h GLN 90 CO -0.00 0.51 0.14 0.35 -0.67 0.00 0.00 178.83 179.16 1aj3 h PHE 91 N -0.30 0.24 0.06 2.96 3.04 -1.30 -0.81 116.94 120.83 1aj3 h PHE 91 Ca 0.01 0.03 0.03 0.00 3.98 0.00 0.00 57.97 62.02 1aj3 h PHE 91 Cb 0.48 -0.03 -0.04 0.00 2.56 0.00 0.00 35.95 38.92 1aj3 h PHE 91 CO 0.07 0.03 -0.28 0.28 -2.02 0.00 0.00 178.31 176.39 1aj3 h VAL 92 N 0.29 0.38 -0.62 1.41 2.07 -1.31 -0.10 116.25 118.37 1aj3 h VAL 92 Ca 0.26 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.91 1aj3 h VAL 92 Cb 0.34 0.38 -0.11 0.00 -1.52 0.00 0.00 31.29 30.38 1aj3 h VAL 92 CO -0.31 0.00 -0.03 -2.24 0.02 0.00 0.00 177.57 175.01 1aj3 h ASP 93 N -0.47 -0.33 0.19 0.57 2.03 -0.53 0.20 116.42 118.07 1aj3 h ASP 93 Ca 0.05 0.16 0.01 0.00 -0.73 0.00 0.00 57.03 56.51 1aj3 h ASP 93 Cb 0.52 0.29 -0.04 0.00 -0.83 0.00 0.00 39.33 39.27 1aj3 h ASP 93 CO -0.20 -0.14 -0.51 -0.74 -1.03 0.00 0.00 179.24 176.62 1aj3 h HIS 94 N 0.09 -1.47 -0.81 4.15 2.76 -0.26 -0.80 115.15 118.82 1aj3 h HIS 94 Ca 0.32 0.03 0.20 0.00 -2.20 0.00 0.00 60.37 58.72 1aj3 h HIS 94 Cb 0.51 0.62 -0.14 0.00 1.55 0.00 0.00 27.41 29.95 1aj3 h HIS 94 CO -0.39 -0.60 0.08 2.35 -1.30 0.00 0.00 177.93 178.06 1aj3 h TRP 95 N -0.79 0.07 -0.48 5.26 7.01 0.50 0.18 115.95 127.71 1aj3 h TRP 95 Ca -0.01 0.06 0.10 0.00 2.11 0.00 0.00 58.89 61.14 1aj3 h TRP 95 Cb 0.77 0.10 -0.10 0.00 -2.10 0.00 0.00 29.16 27.83 1aj3 h TRP 95 CO -0.41 -0.24 -0.19 -0.22 -2.79 0.00 0.00 178.44 174.59 1aj3 h LYS 96 N 0.13 -0.08 -0.38 2.65 1.63 0.71 -0.33 116.57 120.90 1aj3 h LYS 96 Ca 0.47 0.01 0.07 0.00 -0.85 0.00 0.00 60.65 60.34 1aj3 h LYS 96 Cb 0.88 0.02 -0.06 0.00 -0.60 0.00 0.00 32.23 32.47 1aj3 h LYS 96 CO -0.68 -0.05 0.02 0.93 -3.45 0.00 0.00 179.45 176.21 1aj3 h GLU 97 N -0.08 0.12 -0.56 1.90 4.39 0.25 -0.95 114.58 119.63 1aj3 h GLU 97 Ca 0.23 -0.01 0.06 0.00 0.34 0.00 0.00 59.36 59.99 1aj3 h GLU 97 Cb 0.44 -0.03 -0.06 0.00 -0.10 0.00 0.00 28.75 29.01 1aj3 h GLU 97 CO -0.54 0.08 0.26 -0.07 -1.16 0.00 0.00 179.01 177.58 1aj3 h LEU 98 N 0.12 0.34 -0.01 1.33 3.38 -0.71 -0.10 115.31 119.66 1aj3 h LEU 98 Ca 0.19 0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.22 1aj3 h LEU 98 Cb 0.25 -0.01 -0.03 0.00 0.09 0.00 0.00 40.66 40.97 1aj3 h LEU 98 CO -0.30 0.22 -0.13 0.50 0.09 0.00 0.00 178.44 178.83 1aj3 h LYS 99 N 0.49 -0.20 -0.11 1.13 3.11 -0.20 -0.09 116.57 120.69 1aj3 h LYS 99 Ca 0.26 0.01 0.04 0.00 -2.81 0.00 0.00 60.65 58.16 1aj3 h LYS 99 Cb 0.23 0.05 -0.05 0.00 -1.00 0.00 0.00 32.23 31.45 1aj3 h LYS 99 CO -0.21 -0.13 -0.21 1.96 -2.81 0.00 0.00 179.45 178.05 1aj3 h GLN 100 N -0.21 -0.26 -0.55 1.90 7.50 -0.58 -1.72 115.11 121.19 1aj3 h GLN 100 Ca 0.05 0.02 0.11 0.00 0.50 0.00 0.00 58.65 59.32 1aj3 h GLN 100 Cb 0.27 0.06 -0.09 0.00 0.05 0.00 0.00 27.48 27.77 1aj3 h GLN 100 CO -0.13 -0.17 0.02 -0.07 -1.50 0.00 0.00 178.83 176.97 1aj3 h LEU 101 N -0.27 -0.19 -0.49 1.46 4.07 -0.63 0.20 115.31 119.45 1aj3 h LEU 101 Ca 0.09 0.13 0.09 0.00 0.08 0.00 0.00 57.88 58.27 1aj3 h LEU 101 Cb 0.41 0.22 -0.08 0.00 1.08 0.00 0.00 40.66 42.29 1aj3 h LEU 101 CO -0.27 -0.07 0.04 0.00 -1.08 0.00 0.00 178.44 177.06 1aj3 h ALA 102 N 1.48 0.50 -0.64 1.53 0.00 -0.18 0.65 119.26 122.60 1aj3 h ALA 102 Ca 0.28 0.13 -0.04 0.00 0.00 0.00 0.00 54.91 55.28 1aj3 h ALA 102 Cb 0.43 0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.40 1aj3 h ALA 102 CO -0.45 -0.36 0.24 0.00 0.00 0.00 0.00 179.25 178.69 1aj3 h ALA 103 N 1.42 0.83 -0.74 0.00 0.00 -0.42 -2.61 119.26 117.74 1aj3 h ALA 103 Ca 0.25 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 1aj3 h ALA 103 Cb 0.36 -0.25 -0.04 0.00 0.00 0.00 0.00 17.79 17.87 1aj3 h ALA 103 CO -0.38 0.46 0.46 0.00 0.00 0.00 0.00 179.25 179.79 1aj3 h ALA 104 N 1.10 1.41 -0.24 0.00 0.00 0.15 -2.47 119.26 119.21 1aj3 h ALA 104 Ca 0.21 -0.08 0.01 0.00 0.00 0.00 0.00 54.91 55.05 1aj3 h ALA 104 Cb 0.22 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 1aj3 h ALA 104 CO -0.02 0.52 0.15 0.00 0.00 0.00 0.00 179.25 179.90 1aj3 h ARG 105 N 1.02 0.30 -0.47 0.00 2.47 -0.54 -2.72 114.38 114.44 1aj3 h ARG 105 Ca 0.27 -0.02 -0.04 0.00 -1.26 0.00 0.00 59.98 58.93 1aj3 h ARG 105 Cb -0.06 -0.07 -0.02 0.00 -1.65 0.00 0.00 29.97 28.17 1aj3 h ARG 105 CO -0.05 0.20 0.11 0.78 0.56 0.00 0.00 179.97 181.56 1aj3 h GLY 106 N 0.31 0.76 1.00 0.04 0.00 -1.28 -3.42 103.07 100.47 1aj3 h GLY 106 Ca 0.09 -0.42 0.00 0.00 0.00 0.00 0.00 47.33 47.00 1aj3 h GLY 106 CO -0.03 0.40 0.00 -1.06 0.00 0.00 0.00 176.54 175.84