#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 0.87 -0.59 -1.40 1.08 -2.05 -2.66 115.11 110.36 1aj3 h GLN 11 Ca 0.00 -0.20 0.05 0.00 -1.45 0.00 0.00 58.65 57.05 1aj3 h GLN 11 Cb 0.00 -0.12 -0.05 0.00 -0.05 0.00 0.00 27.48 27.26 1aj3 h GLN 11 CO 0.00 0.80 0.32 0.35 -0.95 0.00 0.00 178.83 179.35 1aj3 h PHE 12 N 0.83 0.59 0.01 2.96 3.57 -2.03 0.20 116.94 123.07 1aj3 h PHE 12 Ca 0.18 0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.72 1aj3 h PHE 12 Cb 0.35 -0.18 -0.03 0.00 2.79 0.00 0.00 35.95 38.89 1aj3 h PHE 12 CO 0.02 0.29 -0.13 0.35 -2.23 0.00 0.00 178.31 176.61 1aj3 h PHE 13 N 0.61 -0.33 -0.29 0.41 3.04 -1.92 0.25 116.94 118.70 1aj3 h PHE 13 Ca 0.26 0.01 0.05 0.00 3.98 0.00 0.00 57.97 62.27 1aj3 h PHE 13 Cb 0.14 0.15 -0.04 0.00 2.56 0.00 0.00 35.95 38.76 1aj3 h PHE 13 CO -0.09 -0.20 0.01 -0.09 -2.02 0.00 0.00 178.31 175.93 1aj3 h ARG 14 N -0.23 0.10 -0.26 1.11 1.12 -1.19 -0.87 114.38 114.16 1aj3 h ARG 14 Ca 0.04 -0.01 0.06 0.00 -1.11 0.00 0.00 59.98 58.97 1aj3 h ARG 14 Cb 0.28 -0.02 -0.08 0.00 -0.01 0.00 0.00 29.97 30.14 1aj3 h ARG 14 CO -0.12 0.06 -0.29 -0.44 -3.11 0.00 0.00 179.97 176.07 1aj3 h ASP 15 N 0.10 -0.94 -0.12 -3.80 3.32 -0.04 0.27 116.42 115.20 1aj3 h ASP 15 Ca 0.14 0.16 0.04 0.00 0.02 0.00 0.00 57.03 57.39 1aj3 h ASP 15 Cb 0.18 0.43 -0.05 0.00 0.22 0.00 0.00 39.33 40.11 1aj3 h ASP 15 CO -0.22 -0.32 -0.18 -0.03 -1.72 0.00 0.00 179.24 176.77 1aj3 h MET 16 N -0.29 -0.22 -0.65 3.56 4.05 -0.43 -1.69 114.93 119.26 1aj3 h MET 16 Ca 0.14 0.02 0.09 0.00 -0.28 0.00 0.00 59.70 59.66 1aj3 h MET 16 Cb 0.51 0.05 -0.07 0.00 -0.80 0.00 0.00 31.60 31.29 1aj3 h MET 16 CO -0.43 -0.15 0.29 0.22 0.23 0.00 0.00 176.91 177.07 1aj3 h ASP 17 N -0.23 0.34 -0.59 1.39 1.82 -0.37 0.29 116.42 119.07 1aj3 h ASP 17 Ca 0.10 0.07 0.10 0.00 -0.39 0.00 0.00 57.03 56.91 1aj3 h ASP 17 Cb 0.37 0.02 -0.08 0.00 0.68 0.00 0.00 39.33 40.31 1aj3 h ASP 17 CO -0.26 0.20 0.15 0.44 -1.61 0.00 0.00 179.24 178.16 1aj3 h ASP 18 N 0.50 0.05 0.54 2.28 3.32 0.39 0.90 116.42 124.40 1aj3 h ASP 18 Ca 0.32 0.10 -0.03 0.00 0.02 0.00 0.00 57.03 57.44 1aj3 h ASP 18 Cb 0.35 0.13 0.01 0.00 0.22 0.00 0.00 39.33 40.04 1aj3 h ASP 18 CO -0.28 0.04 -0.26 -0.08 -1.72 0.00 0.00 179.24 176.94 1aj3 h GLU 19 N 0.29 -0.70 -1.10 3.56 4.22 -0.64 -0.92 114.58 119.29 1aj3 h GLU 19 Ca 0.30 0.05 0.30 0.00 0.08 0.00 0.00 59.36 60.09 1aj3 h GLU 19 Cb 0.43 0.16 -0.10 0.00 0.50 0.00 0.00 28.75 29.74 1aj3 h GLU 19 CO -0.37 -0.40 0.71 1.49 -2.18 0.00 0.00 179.01 178.26 1aj3 h GLU 20 N -1.05 0.31 -0.23 1.92 4.57 -0.55 0.54 114.58 120.10 1aj3 h GLU 20 Ca -0.07 -0.02 -0.03 0.00 -1.18 0.00 0.00 59.36 58.06 1aj3 h GLU 20 Cb 0.63 -0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 29.14 1aj3 h GLU 20 CO 0.12 0.21 0.02 0.77 -1.18 0.00 0.00 179.01 178.95 1aj3 h SER 21 N 0.32 0.38 -0.86 1.04 0.02 0.11 -2.79 113.55 111.76 1aj3 h SER 21 Ca 0.64 -0.29 0.14 0.00 -0.84 0.00 0.00 61.79 61.44 1aj3 h SER 21 Cb 1.73 -0.10 -0.09 0.00 0.14 0.00 0.00 62.40 64.08 1aj3 h SER 21 CO -0.32 0.57 0.47 -0.25 -1.14 0.00 0.00 176.83 176.16 1aj3 h TRP 22 N 0.17 0.82 -0.22 3.45 7.01 0.15 -1.58 115.95 125.75 1aj3 h TRP 22 Ca 0.07 0.03 0.05 0.00 2.11 0.00 0.00 58.89 61.15 1aj3 h TRP 22 Cb 0.36 -0.24 -0.07 0.00 -2.10 0.00 0.00 29.16 27.11 1aj3 h TRP 22 CO 0.03 0.23 -0.40 0.82 -2.79 0.00 0.00 178.44 176.32 1aj3 h ILE 23 N 0.68 0.16 -0.38 2.65 2.04 -1.04 -0.29 117.51 121.33 1aj3 h ILE 23 Ca 0.46 0.00 0.08 0.00 1.00 0.00 0.00 64.86 66.40 1aj3 h ILE 23 Cb 0.62 0.16 -0.08 0.00 -0.74 0.00 0.00 36.82 36.77 1aj3 h ILE 23 CO -0.34 0.00 -0.21 0.11 0.00 0.00 0.00 178.15 177.71 1aj3 h LYS 24 N -0.42 -0.14 -0.53 2.37 1.57 -1.25 0.11 116.57 118.27 1aj3 h LYS 24 Ca 0.10 0.01 0.08 0.00 -1.87 0.00 0.00 60.65 58.97 1aj3 h LYS 24 Cb 0.60 0.03 -0.06 0.00 0.08 0.00 0.00 32.23 32.88 1aj3 h LYS 24 CO -0.45 -0.10 0.19 1.05 -0.57 0.00 0.00 179.45 179.58 1aj3 h GLU 25 N -0.15 0.36 -0.17 3.15 9.09 -1.03 -1.63 114.58 124.20 1aj3 h GLU 25 Ca 0.19 -0.02 -0.01 0.00 0.05 0.00 0.00 59.36 59.56 1aj3 h GLU 25 Cb 0.44 -0.08 -0.01 0.00 -1.65 0.00 0.00 28.75 27.45 1aj3 h GLU 25 CO -0.47 0.24 0.07 -0.22 0.05 0.00 0.00 179.01 178.67 1aj3 h LYS 26 N 0.37 0.25 -0.94 1.06 1.63 -0.06 -0.99 116.57 117.89 1aj3 h LYS 26 Ca 0.26 -0.05 0.20 0.00 -0.85 0.00 0.00 60.65 60.22 1aj3 h LYS 26 Cb 0.29 -0.04 -0.11 0.00 -0.60 0.00 0.00 32.23 31.76 1aj3 h LYS 26 CO -0.26 0.33 0.51 -0.22 -3.45 0.00 0.00 179.45 176.35 1aj3 h LYS 27 N 0.11 0.56 -0.43 1.90 3.64 -0.29 0.50 116.57 122.56 1aj3 h LYS 27 Ca 0.06 -0.03 -0.12 0.00 -1.27 0.00 0.00 60.65 59.28 1aj3 h LYS 27 Cb 0.18 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 31.86 1aj3 h LYS 27 CO -0.00 0.37 -0.20 1.25 -2.27 0.00 0.00 179.45 178.60 1aj3 h LEU 28 N 0.58 0.86 -0.47 5.20 5.85 -0.87 -2.70 115.31 123.76 1aj3 h LEU 28 Ca 0.57 -0.31 -0.02 0.00 0.84 0.00 0.00 57.88 58.96 1aj3 h LEU 28 Cb 0.98 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.75 1aj3 h LEU 28 CO -0.45 1.04 0.23 0.25 -0.34 0.00 0.00 178.44 179.17 1aj3 h LEU 29 N 0.74 0.62 -0.48 2.25 7.12 0.12 -2.88 115.31 122.80 1aj3 h LEU 29 Ca 0.11 -0.13 0.00 0.00 0.13 0.00 0.00 57.88 57.99 1aj3 h LEU 29 Cb 0.73 -0.16 -0.02 0.00 -0.53 0.00 0.00 40.66 40.68 1aj3 h LEU 29 CO 0.06 0.57 0.31 1.62 -0.13 0.00 0.00 178.44 180.87 1aj3 h VAL 30 N 0.62 1.13 -0.83 1.05 3.04 -0.71 0.85 116.25 121.39 1aj3 h VAL 30 Ca 0.16 -0.24 0.18 0.00 -1.01 0.00 0.00 66.70 65.79 1aj3 h VAL 30 Cb 0.12 0.43 -0.06 0.00 -2.01 0.00 0.00 31.29 29.77 1aj3 h VAL 30 CO -0.02 0.12 0.56 0.28 -1.01 0.00 0.00 177.57 177.50 1aj3 h SER 31 N 0.65 0.39 0.02 3.17 0.02 -1.28 -0.50 113.55 116.01 1aj3 h SER 31 Ca 0.18 0.03 -0.04 0.00 -0.84 0.00 0.00 61.79 61.12 1aj3 h SER 31 Cb -0.06 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 62.44 1aj3 h SER 31 CO -0.04 0.18 -0.17 0.28 -1.14 0.00 0.00 176.83 175.94 1aj3 h SER 32 N 0.40 0.07 -0.68 3.07 0.02 -1.13 -3.34 113.55 111.95 1aj3 h SER 32 Ca 0.42 -0.98 0.15 0.00 -0.84 0.00 0.00 61.79 60.54 1aj3 h SER 32 Cb 1.04 -0.02 -0.11 0.00 0.14 0.00 0.00 62.40 63.45 1aj3 h SER 32 CO -0.14 1.08 0.07 -0.08 -1.14 0.00 0.00 176.83 176.61 1aj3 h GLU 33 N -0.90 0.17 -6.22 3.45 4.57 -0.07 -2.99 114.58 112.59 1aj3 h GLU 33 Ca -0.03 -0.01 -0.56 0.00 -1.18 0.00 0.00 59.36 57.57 1aj3 h GLU 33 Cb 1.11 -0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 29.66 1aj3 h GLU 33 CO 0.02 0.11 1.27 0.16 -1.18 0.00 0.00 179.01 179.38 1aj3 s ASP 34 N -5.23 6.12 -1.39 1.04 -4.77 -0.27 -2.31 116.67 109.86 1aj3 s ASP 34 Ca -0.13 1.99 -0.09 0.00 -3.30 0.00 0.00 52.55 51.02 1aj3 s ASP 34 Cb 0.20 -2.53 0.03 0.00 -1.09 0.00 0.00 42.92 39.54 1aj3 s ASP 34 CO 0.75 -1.41 1.07 -1.22 0.70 0.00 0.00 175.17 175.06 1aj3 n TYR 35 N 9.17 -2.58 0.00 2.11 4.01 -1.26 -4.95 117.16 123.67 1aj3 n TYR 35 Ca 0.22 0.97 0.00 0.00 -0.16 0.00 0.00 57.90 58.93 1aj3 n TYR 35 Cb 0.44 -4.71 0.00 0.00 -0.31 0.00 0.00 39.34 34.76 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 -1.79 0.51 0.99 2.72 0.00 -0.98 -5.07 105.19 101.57 1aj3 n GLY 36 Ca -0.04 -0.77 0.00 0.00 0.00 0.00 0.00 46.02 45.21 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 0.00 -1.11 1.61 0.00 -1.26 -4.97 116.66 110.93 1aj3 n ARG 37 Ca 0.00 0.00 -0.06 0.00 -0.00 0.00 0.00 57.85 57.79 1aj3 n ARG 37 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 32.46 32.44 1aj3 n ARG 37 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 1aj3 n ASP 38 N -1.75 -1.61 -1.10 6.15 9.92 -1.26 -0.88 116.55 126.03 1aj3 n ASP 38 Ca 0.00 0.14 -0.11 0.00 -0.53 0.00 0.00 54.79 54.29 1aj3 n ASP 38 Cb 0.00 -1.74 -0.05 0.00 -0.64 0.00 0.00 41.12 38.70 1aj3 n ASP 38 CO 0.00 0.00 0.00 -0.11 0.13 0.00 0.00 177.20 177.22 1aj3 n LEU 39 N -1.30 -0.64 -2.69 0.64 -0.00 -1.26 -4.62 117.00 107.13 1aj3 n LEU 39 Ca -0.06 0.26 -0.06 0.00 -0.00 0.00 0.00 56.01 56.16 1aj3 n LEU 39 Cb 0.20 -1.97 0.08 0.00 -0.00 0.00 0.00 43.42 41.72 1aj3 n LEU 39 CO 0.09 -0.69 0.55 0.41 -0.00 0.00 0.00 177.39 177.75 1aj3 n THR 40 N -1.76 0.00 0.00 1.96 -1.04 -0.06 -5.07 114.28 108.32 1aj3 n THR 40 Ca -0.11 -1.10 -0.12 0.00 -2.04 0.00 0.00 64.05 60.69 1aj3 n THR 40 Cb 0.42 1.01 -0.08 0.00 -1.82 0.00 0.00 70.33 69.86 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 2.02 -1.20 0.29 3.41 0.00 -1.45 0.17 103.07 106.32 1aj3 h GLY 41 Ca -0.33 0.68 -0.00 0.00 0.00 0.00 0.00 47.33 47.67 1aj3 h GLY 41 CO -0.05 -0.29 -0.47 -0.24 0.00 0.00 0.00 176.54 175.49 1aj3 h VAL 42 N -0.47 0.00 -0.58 4.60 3.04 -1.97 0.63 116.25 121.49 1aj3 h VAL 42 Ca 0.02 0.00 -0.05 0.00 -1.01 0.00 0.00 66.70 65.66 1aj3 h VAL 42 Cb 0.54 0.00 -0.03 0.00 -2.01 0.00 0.00 31.29 29.79 1aj3 h VAL 42 CO -0.33 0.00 0.15 1.56 -1.01 0.00 0.00 177.57 177.94 1aj3 h GLN 43 N -0.80 0.90 -0.11 4.17 1.08 -1.99 -1.99 115.11 116.37 1aj3 h GLN 43 Ca -0.03 -0.18 -0.12 0.00 -1.45 0.00 0.00 58.65 56.87 1aj3 h GLN 43 Cb 0.74 -0.13 -0.01 0.00 -0.05 0.00 0.00 27.48 28.03 1aj3 h GLN 43 CO -0.16 0.80 -0.45 -0.97 -0.95 0.00 0.00 178.83 177.10 1aj3 h ASN 44 N 0.87 0.28 0.58 1.46 -0.73 -0.44 -1.85 115.58 115.74 1aj3 h ASN 44 Ca 0.19 -0.13 -0.03 0.00 1.87 0.00 0.00 56.30 58.20 1aj3 h ASN 44 Cb 0.30 -0.08 0.01 0.00 0.27 0.00 0.00 38.32 38.81 1aj3 h ASN 44 CO -0.00 0.70 -0.28 -0.07 -0.37 0.00 0.00 177.43 177.41 1aj3 h LEU 45 N 0.22 -0.66 -1.09 0.34 3.38 0.80 0.88 115.31 119.18 1aj3 h LEU 45 Ca 0.02 -0.04 0.06 0.00 0.09 0.00 0.00 57.88 58.00 1aj3 h LEU 45 Cb 0.88 0.17 -0.06 0.00 0.09 0.00 0.00 40.66 41.74 1aj3 h LEU 45 CO 0.07 -0.32 0.62 -0.09 0.09 0.00 0.00 178.44 178.81 1aj3 h ARG 46 N -1.01 1.08 -0.15 1.13 1.12 -1.39 0.31 114.38 115.48 1aj3 h ARG 46 Ca -0.08 -0.07 -0.01 0.00 -1.11 0.00 0.00 59.98 58.71 1aj3 h ARG 46 Cb 0.66 -0.24 -0.01 0.00 -0.01 0.00 0.00 29.97 30.36 1aj3 h ARG 46 CO 0.13 0.72 0.04 0.87 -3.11 0.00 0.00 179.97 178.61 1aj3 h LYS 47 N 1.12 0.24 -0.81 0.20 1.57 -1.27 -0.20 116.57 117.41 1aj3 h LYS 47 Ca 0.40 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 59.10 1aj3 h LYS 47 Cb 0.14 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.38 1aj3 h LYS 47 CO -0.15 0.39 0.42 0.87 -0.57 0.00 0.00 179.45 180.41 1aj3 h LYS 48 N 0.04 1.15 0.09 3.15 1.57 -0.18 -2.17 116.57 120.23 1aj3 h LYS 48 Ca 0.05 -0.15 -0.00 0.00 -1.87 0.00 0.00 60.65 58.67 1aj3 h LYS 48 Cb 0.26 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.35 1aj3 h LYS 48 CO 0.00 0.87 -0.04 0.45 -0.57 0.00 0.00 179.45 180.16 1aj3 h HIS 49 N 1.14 -0.11 -0.91 -1.35 3.86 -0.20 0.69 115.15 118.27 1aj3 h HIS 49 Ca 0.28 -0.00 0.16 0.00 -1.16 0.00 0.00 60.37 59.65 1aj3 h HIS 49 Cb 0.08 0.04 -0.10 0.00 1.06 0.00 0.00 27.41 28.49 1aj3 h HIS 49 CO 0.01 -0.06 0.51 -0.22 0.86 0.00 0.00 177.93 179.03 1aj3 h LYS 50 N -0.14 0.68 -0.45 2.45 1.63 -0.76 0.18 116.57 120.16 1aj3 h LYS 50 Ca -0.01 -0.04 -0.07 0.00 -0.85 0.00 0.00 60.65 59.67 1aj3 h LYS 50 Cb 0.11 -0.15 -0.02 0.00 -0.60 0.00 0.00 32.23 31.57 1aj3 h LYS 50 CO 0.02 0.45 -0.00 0.00 -3.45 0.00 0.00 179.45 176.47 1aj3 h ARG 51 N 0.70 0.80 -0.12 1.90 -0.00 -0.88 -2.17 114.38 114.61 1aj3 h ARG 51 Ca 0.50 -0.26 0.02 0.00 -0.50 0.00 0.00 59.98 59.74 1aj3 h ARG 51 Cb 0.71 -0.07 -0.02 0.00 0.00 0.00 0.00 29.97 30.59 1aj3 h ARG 51 CO -0.36 0.86 0.00 -0.07 0.00 0.00 0.00 179.97 180.40 1aj3 h LEU 52 N 0.64 -0.04 -0.15 3.04 4.07 0.15 0.26 115.31 123.29 1aj3 h LEU 52 Ca 0.13 0.02 0.04 0.00 0.08 0.00 0.00 57.88 58.15 1aj3 h LEU 52 Cb 0.50 0.04 -0.04 0.00 1.08 0.00 0.00 40.66 42.25 1aj3 h LEU 52 CO 0.02 -0.00 -0.09 -0.33 -1.08 0.00 0.00 178.44 176.96 1aj3 h GLU 53 N 0.04 -0.08 -0.78 1.13 3.07 -0.67 0.11 114.58 117.39 1aj3 h GLU 53 Ca 0.05 0.01 0.02 0.00 -0.50 0.00 0.00 59.36 58.94 1aj3 h GLU 53 Cb 0.06 0.02 -0.04 0.00 -0.84 0.00 0.00 28.75 27.95 1aj3 h GLU 53 CO -0.09 -0.06 0.51 0.00 -1.40 0.00 0.00 179.01 177.97 1aj3 h ALA 54 N 1.03 1.00 0.33 3.43 0.00 -1.09 -1.84 119.26 122.12 1aj3 h ALA 54 Ca 0.09 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 1aj3 h ALA 54 Cb 0.22 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1aj3 h ALA 54 CO -0.20 0.36 -0.34 0.93 0.00 0.00 0.00 179.25 180.00 1aj3 h GLU 55 N 1.02 -0.68 -0.98 0.00 5.08 0.39 -0.99 114.58 118.41 1aj3 h GLU 55 Ca 0.29 0.05 0.13 0.00 -1.00 0.00 0.00 59.36 58.83 1aj3 h GLU 55 Cb -0.07 0.15 -0.09 0.00 0.50 0.00 0.00 28.75 29.24 1aj3 h GLU 55 CO -0.08 -0.45 0.61 -0.07 -1.00 0.00 0.00 179.01 178.02 1aj3 h LEU 56 N -0.70 0.87 0.00 1.33 3.38 -0.56 0.57 115.31 120.20 1aj3 h LEU 56 Ca -0.02 0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 1aj3 h LEU 56 Cb 0.64 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.28 1aj3 h LEU 56 CO -0.07 0.44 -0.00 0.00 0.09 0.00 0.00 178.44 178.90 1aj3 h ALA 57 N 1.55 -0.01 0.00 1.53 0.00 -0.91 -2.57 119.26 118.86 1aj3 h ALA 57 Ca 0.50 -0.08 -0.08 0.00 0.00 0.00 0.00 54.91 55.26 1aj3 h ALA 57 Cb 0.55 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1aj3 h ALA 57 CO -0.29 -0.43 -0.36 0.00 0.00 0.00 0.00 179.25 178.17 1aj3 h ALA 58 N 0.84 1.38 -0.03 0.00 0.00 -0.49 -3.17 119.26 117.79 1aj3 h ALA 58 Ca -0.00 -0.33 -0.01 0.00 0.00 0.00 0.00 54.91 54.57 1aj3 h ALA 58 Cb 0.15 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 1aj3 h ALA 58 CO 0.00 0.45 -0.02 0.45 0.00 0.00 0.00 179.25 180.14 1aj3 h HIS 59 N 0.00 0.08 -0.85 0.00 -0.00 -0.78 -3.30 115.15 110.30 1aj3 h HIS 59 Ca -0.00 -0.02 0.08 0.00 -0.00 0.00 0.00 60.37 60.42 1aj3 h HIS 59 Cb 0.65 -0.02 -0.10 0.00 -0.00 0.00 0.00 27.41 27.94 1aj3 h HIS 59 CO 0.00 0.47 -0.50 -1.91 -0.00 0.00 0.00 177.93 175.98 1aj3 n GLU 60 N -4.83 -0.38 -0.33 2.45 4.07 -0.98 0.89 120.64 121.52 1aj3 n GLU 60 Ca -0.08 1.38 0.11 0.00 -0.06 0.00 0.00 57.16 58.51 1aj3 n GLU 60 Cb 0.24 -2.03 0.23 0.00 -0.06 0.00 0.00 31.44 29.82 1aj3 n GLU 60 CO 0.00 0.00 0.00 -2.30 -0.06 0.00 0.00 177.13 174.77 1aj3 n PRO 61 N -4.97 -0.08 0.08 5.31 -0.02 -1.24 0.68 135.00 134.76 1aj3 n PRO 61 Ca 0.02 1.43 -0.04 0.00 -2.02 0.00 0.00 63.50 62.88 1aj3 n PRO 61 Cb 0.22 -2.22 -0.08 0.00 -0.02 0.00 0.00 33.50 31.40 1aj3 n PRO 61 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1aj3 h ALA 62 N 1.88 0.46 -0.30 3.55 0.00 -0.23 -0.47 119.26 124.15 1aj3 h ALA 62 Ca 0.53 -0.80 -0.04 0.00 0.00 0.00 0.00 54.91 54.60 1aj3 h ALA 62 Cb 1.01 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 1aj3 h ALA 62 CO -0.91 1.09 0.04 0.82 0.00 0.00 0.00 179.25 180.29 1aj3 h ILE 63 N 0.00 1.24 -0.12 0.00 1.08 0.64 0.53 117.51 120.88 1aj3 h ILE 63 Ca -0.02 -0.82 -0.21 0.00 -0.39 0.00 0.00 64.86 63.43 1aj3 h ILE 63 Cb 1.67 1.20 0.01 0.00 -3.07 0.00 0.00 36.82 36.63 1aj3 h ILE 63 CO 0.11 0.27 -0.73 1.56 -0.69 0.00 0.00 178.15 178.67 1aj3 h GLN 64 N 0.31 0.70 -0.95 2.37 1.08 -0.76 -3.11 115.11 114.76 1aj3 h GLN 64 Ca 0.09 -0.60 0.20 0.00 -1.45 0.00 0.00 58.65 56.90 1aj3 h GLN 64 Cb 0.35 0.13 -0.11 0.00 -0.05 0.00 0.00 27.48 27.80 1aj3 h GLN 64 CO 0.01 1.21 0.52 0.78 -0.95 0.00 0.00 178.83 180.39 1aj3 h GLY 65 N 0.39 1.68 0.93 3.46 0.00 -0.83 0.22 103.07 108.92 1aj3 h GLY 65 Ca -0.06 -0.28 -0.03 0.00 0.00 0.00 0.00 47.33 46.96 1aj3 h GLY 65 CO 0.15 -0.16 -0.39 -2.08 0.00 0.00 0.00 176.54 174.06 1aj3 h VAL 66 N 0.59 0.21 -0.50 4.60 2.07 -0.82 1.00 116.25 123.39 1aj3 h VAL 66 Ca 0.57 0.00 0.10 0.00 0.82 0.00 0.00 66.70 68.19 1aj3 h VAL 66 Cb 0.98 0.21 -0.09 0.00 -1.52 0.00 0.00 31.29 30.87 1aj3 h VAL 66 CO -0.44 0.00 -0.05 0.25 0.02 0.00 0.00 177.57 177.35 1aj3 h LEU 67 N -1.03 -0.31 -0.19 2.57 6.46 -1.22 0.92 115.31 122.51 1aj3 h LEU 67 Ca -0.10 0.13 0.05 0.00 -0.12 0.00 0.00 57.88 57.85 1aj3 h LEU 67 Cb 0.81 0.25 -0.05 0.00 -0.73 0.00 0.00 40.66 40.94 1aj3 h LEU 67 CO 0.13 -0.11 -0.14 -0.78 -0.62 0.00 0.00 178.44 176.92 1aj3 h ASP 68 N 0.07 -0.46 -0.12 1.25 3.58 -0.34 0.07 116.42 120.46 1aj3 h ASP 68 Ca 0.25 0.10 0.03 0.00 0.42 0.00 0.00 57.03 57.83 1aj3 h ASP 68 Cb 0.38 0.23 -0.03 0.00 1.72 0.00 0.00 39.33 41.63 1aj3 h ASP 68 CO -0.46 -0.18 -0.07 0.74 -2.88 0.00 0.00 179.24 176.38 1aj3 h THR 69 N -0.15 0.77 -0.74 2.25 2.02 0.29 -1.06 112.91 116.29 1aj3 h THR 69 Ca 0.11 0.00 0.15 0.00 0.77 0.00 0.00 66.41 67.44 1aj3 h THR 69 Cb 0.32 0.77 -0.10 0.00 -1.74 0.00 0.00 68.15 67.40 1aj3 h THR 69 CO -0.28 0.00 0.24 1.23 0.37 0.00 0.00 175.52 177.09 1aj3 h GLY 70 N -0.07 1.08 0.97 2.16 0.00 -0.23 0.35 103.07 107.34 1aj3 h GLY 70 Ca 0.07 -0.10 0.03 0.00 0.00 0.00 0.00 47.33 47.34 1aj3 h GLY 70 CO -0.17 -0.15 0.61 1.70 0.00 0.00 0.00 176.54 178.54 1aj3 h LYS 71 N 0.36 1.14 -0.16 4.80 3.11 -0.08 -1.85 116.57 123.89 1aj3 h LYS 71 Ca 0.41 -0.07 0.02 0.00 -2.81 0.00 0.00 60.65 58.20 1aj3 h LYS 71 Cb 0.66 -0.26 -0.02 0.00 -1.00 0.00 0.00 32.23 31.62 1aj3 h LYS 71 CO -0.45 0.76 0.06 -0.22 -2.81 0.00 0.00 179.45 176.79 1aj3 h LYS 72 N 1.18 0.13 -0.80 1.90 3.11 0.88 -1.80 116.57 121.18 1aj3 h LYS 72 Ca 0.37 -0.01 0.14 0.00 -2.81 0.00 0.00 60.65 58.34 1aj3 h LYS 72 Cb 0.00 -0.03 -0.09 0.00 -1.00 0.00 0.00 32.23 31.11 1aj3 h LYS 72 CO -0.11 0.09 0.38 -0.07 -2.81 0.00 0.00 179.45 176.92 1aj3 h LEU 73 N 0.14 0.43 -0.32 5.20 4.07 -0.44 -1.87 115.31 122.52 1aj3 h LEU 73 Ca 0.07 0.09 0.06 0.00 0.08 0.00 0.00 57.88 58.18 1aj3 h LEU 73 Cb 0.04 0.03 -0.05 0.00 1.08 0.00 0.00 40.66 41.76 1aj3 h LEU 73 CO -0.07 0.19 -0.02 -1.28 -1.08 0.00 0.00 178.44 176.17 1aj3 h SER 74 N 0.56 -0.17 -0.81 -0.43 0.87 -0.69 0.13 113.55 113.00 1aj3 h SER 74 Ca 0.43 0.08 -0.04 0.00 -1.23 0.00 0.00 61.79 61.03 1aj3 h SER 74 Cb 0.60 0.15 -0.04 0.00 -0.44 0.00 0.00 62.40 62.67 1aj3 h SER 74 CO -0.36 -0.05 0.35 0.44 -0.53 0.00 0.00 176.83 176.68 1aj3 h ASP 75 N 0.07 1.10 1.19 6.23 5.19 -0.94 -2.99 116.42 126.26 1aj3 h ASP 75 Ca 0.15 -0.16 -0.17 0.00 -0.62 0.00 0.00 57.03 56.24 1aj3 h ASP 75 Cb 0.21 -0.28 -0.02 0.00 0.18 0.00 0.00 39.33 39.42 1aj3 h ASP 75 CO -0.27 0.95 -0.81 -2.24 -3.12 0.00 0.00 179.24 173.75 1aj3 h ASP 76 N 1.17 0.00 -4.62 6.45 3.04 -1.21 -3.47 116.42 117.78 1aj3 h ASP 76 Ca 0.27 0.00 0.03 0.00 -3.24 0.00 0.00 57.03 54.09 1aj3 h ASP 76 Cb 0.17 0.00 -0.19 0.00 -1.04 0.00 0.00 39.33 38.27 1aj3 h ASP 76 CO -0.03 0.80 0.38 0.54 -2.04 0.00 0.00 179.24 178.89 1aj3 s ASN 77 N -6.60 -0.49 -0.20 4.15 2.20 0.43 -5.06 114.94 109.38 1aj3 s ASN 77 Ca 0.02 0.39 0.15 0.00 -0.94 0.00 0.00 52.86 52.49 1aj3 s ASN 77 Cb 0.09 0.43 0.45 0.00 -2.00 0.00 0.00 41.25 40.22 1aj3 s ASN 77 CO 0.79 -0.56 1.18 1.07 -2.94 0.00 0.00 177.10 176.64 1aj3 n THR 78 N 0.49 1.67 -2.10 0.54 5.66 -1.26 -3.45 114.28 115.82 1aj3 n THR 78 Ca -0.14 -3.00 -0.40 0.00 -3.05 0.00 0.00 64.05 57.46 1aj3 n THR 78 Cb 0.59 0.05 -0.00 0.00 -1.55 0.00 0.00 70.33 69.42 1aj3 n THR 78 CO 0.00 0.00 0.00 -0.38 -3.05 0.00 0.00 175.07 171.64 1aj3 n ILE 79 N -0.57 5.39 0.00 1.09 5.41 -1.26 -4.01 119.36 125.41 1aj3 n ILE 79 Ca 0.21 -4.61 0.00 0.00 1.00 0.00 0.00 62.75 59.35 1aj3 n ILE 79 Cb 0.89 -1.97 0.00 0.00 -0.71 0.00 0.00 39.64 37.84 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 1.39 0.50 0.45 7.39 0.00 -1.26 -5.04 105.19 108.61 1aj3 n GLY 80 Ca 0.60 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.48 1aj3 n GLY 80 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1aj3 h LYS 81 N 0.00 -0.43 -0.99 1.61 3.11 -1.86 -1.17 116.57 116.85 1aj3 h LYS 81 Ca 0.00 0.03 0.10 0.00 -2.81 0.00 0.00 60.65 57.97 1aj3 h LYS 81 Cb 0.00 0.10 -0.13 0.00 -1.00 0.00 0.00 32.23 31.20 1aj3 h LYS 81 CO 0.00 -0.29 -0.56 0.93 -2.81 0.00 0.00 179.45 176.73 1aj3 h GLU 82 N -0.45 -0.01 -0.47 1.90 4.39 -1.96 0.36 114.58 118.34 1aj3 h GLU 82 Ca 0.07 0.00 0.07 0.00 0.34 0.00 0.00 59.36 59.85 1aj3 h GLU 82 Cb 0.62 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 29.21 1aj3 h GLU 82 CO -0.54 -0.01 0.11 0.93 -1.16 0.00 0.00 179.01 178.35 1aj3 h GLU 83 N -0.01 0.25 -0.62 2.33 3.07 -1.83 -1.43 114.58 116.35 1aj3 h GLU 83 Ca 0.19 -0.02 0.07 0.00 -0.50 0.00 0.00 59.36 59.10 1aj3 h GLU 83 Cb 0.44 -0.06 -0.06 0.00 -0.84 0.00 0.00 28.75 28.24 1aj3 h GLU 83 CO -0.94 0.17 0.31 0.82 -1.40 0.00 0.00 179.01 177.96 1aj3 h ILE 84 N 0.26 0.90 -0.33 3.13 1.08 0.59 -2.01 117.51 121.13 1aj3 h ILE 84 Ca 0.23 -0.19 0.06 0.00 -0.39 0.00 0.00 64.86 64.57 1aj3 h ILE 84 Cb 0.28 0.29 -0.06 0.00 -3.07 0.00 0.00 36.82 34.26 1aj3 h ILE 84 CO -0.28 0.10 -0.05 -0.61 -0.69 0.00 0.00 178.15 176.62 1aj3 h GLN 85 N 0.56 0.03 -0.16 2.37 5.75 0.60 0.35 115.11 124.62 1aj3 h GLN 85 Ca 0.29 -0.00 0.04 0.00 -0.15 0.00 0.00 58.65 58.83 1aj3 h GLN 85 Cb 0.24 -0.01 -0.04 0.00 1.07 0.00 0.00 27.48 28.74 1aj3 h GLN 85 CO -0.22 0.02 -0.11 1.96 -2.65 0.00 0.00 178.83 177.83 1aj3 h GLN 86 N 0.03 -0.12 -0.15 1.69 4.20 -0.80 0.76 115.11 120.72 1aj3 h GLN 86 Ca 0.16 0.01 0.02 0.00 0.06 0.00 0.00 58.65 58.89 1aj3 h GLN 86 Cb 0.24 0.03 -0.02 0.00 0.30 0.00 0.00 27.48 28.03 1aj3 h GLN 86 CO -0.32 -0.08 0.05 0.00 -0.67 0.00 0.00 178.83 177.81 1aj3 h ARG 87 N -0.12 0.11 -0.89 1.46 2.47 -0.70 -2.14 114.38 114.58 1aj3 h ARG 87 Ca 0.10 -0.01 0.10 0.00 -1.26 0.00 0.00 59.98 58.91 1aj3 h ARG 87 Cb 0.26 -0.03 -0.06 0.00 -1.65 0.00 0.00 29.97 28.49 1aj3 h ARG 87 CO -0.23 0.08 0.57 1.25 0.56 0.00 0.00 179.97 182.20 1aj3 h LEU 88 N 0.12 0.78 -1.52 3.04 5.85 0.15 0.02 115.31 123.74 1aj3 h LEU 88 Ca 0.07 0.03 0.03 0.00 0.84 0.00 0.00 57.88 58.84 1aj3 h LEU 88 Cb 0.04 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 40.91 1aj3 h LEU 88 CO -0.07 0.45 0.36 0.00 -0.34 0.00 0.00 178.44 178.84 1aj3 h ALA 89 N 1.56 1.73 -0.24 1.25 0.00 -0.18 -1.51 119.26 121.88 1aj3 h ALA 89 Ca 0.42 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.25 1aj3 h ALA 89 Cb 0.45 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1aj3 h ALA 89 CO -0.18 0.21 -0.06 1.96 0.00 0.00 0.00 179.25 181.18 1aj3 h GLN 90 N 0.62 0.45 -0.19 0.00 4.20 -0.80 -1.95 115.11 117.46 1aj3 h GLN 90 Ca 0.22 -0.17 0.04 0.00 0.06 0.00 0.00 58.65 58.80 1aj3 h GLN 90 Cb 0.10 -0.03 -0.04 0.00 0.30 0.00 0.00 27.48 27.81 1aj3 h GLN 90 CO -0.06 0.68 -0.07 0.35 -0.67 0.00 0.00 178.83 179.07 1aj3 h PHE 91 N 0.19 -0.16 -0.10 2.96 3.57 -1.00 0.48 116.94 122.89 1aj3 h PHE 91 Ca 0.06 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.61 1aj3 h PHE 91 Cb 0.52 0.10 -0.03 0.00 2.79 0.00 0.00 35.95 39.33 1aj3 h PHE 91 CO 0.05 -0.11 -0.07 0.28 -2.23 0.00 0.00 178.31 176.22 1aj3 h VAL 92 N -0.04 0.78 -0.39 1.41 2.07 -1.27 -0.76 116.25 118.05 1aj3 h VAL 92 Ca 0.10 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.70 1aj3 h VAL 92 Cb 0.18 0.78 -0.07 0.00 -1.52 0.00 0.00 31.29 30.66 1aj3 h VAL 92 CO -0.21 0.00 -0.10 -0.78 0.02 0.00 0.00 177.57 176.50 1aj3 h ASP 93 N -0.08 -0.37 -0.04 0.57 3.58 -0.84 0.16 116.42 119.40 1aj3 h ASP 93 Ca 0.06 0.12 0.04 0.00 0.42 0.00 0.00 57.03 57.67 1aj3 h ASP 93 Cb 0.18 0.24 -0.05 0.00 1.72 0.00 0.00 39.33 41.42 1aj3 h ASP 93 CO -0.15 -0.13 -0.33 0.45 -2.88 0.00 0.00 179.24 176.21 1aj3 h HIS 94 N 0.00 -0.90 -0.52 0.28 3.86 -0.37 -0.19 115.15 117.31 1aj3 h HIS 94 Ca 0.19 0.03 0.10 0.00 -1.16 0.00 0.00 60.37 59.53 1aj3 h HIS 94 Cb 0.29 0.40 -0.09 0.00 1.06 0.00 0.00 27.41 29.07 1aj3 h HIS 94 CO -0.35 -0.41 -0.02 2.35 0.86 0.00 0.00 177.93 180.36 1aj3 h TRP 95 N -0.46 -0.07 -0.21 2.45 2.91 -0.27 -0.89 115.95 119.43 1aj3 h TRP 95 Ca 0.07 0.04 0.06 0.00 1.13 0.00 0.00 58.89 60.19 1aj3 h TRP 95 Cb 0.56 0.11 -0.06 0.00 -0.51 0.00 0.00 29.16 29.25 1aj3 h TRP 95 CO -0.37 -0.14 -0.23 -0.22 -1.03 0.00 0.00 178.44 176.46 1aj3 h LYS 96 N 0.10 -0.24 -0.74 2.65 3.11 0.35 0.15 116.57 121.95 1aj3 h LYS 96 Ca 0.26 0.02 0.05 0.00 -2.81 0.00 0.00 60.65 58.17 1aj3 h LYS 96 Cb 0.40 0.05 -0.05 0.00 -1.00 0.00 0.00 32.23 31.63 1aj3 h LYS 96 CO -0.45 -0.16 0.45 1.05 -2.81 0.00 0.00 179.45 177.53 1aj3 h GLU 97 N -0.25 0.82 -0.17 1.90 -0.00 -0.15 0.02 114.58 116.76 1aj3 h GLU 97 Ca 0.13 -0.05 0.01 0.00 -0.00 0.00 0.00 59.36 59.45 1aj3 h GLU 97 Cb 0.44 -0.18 -0.01 0.00 -0.00 0.00 0.00 28.75 28.99 1aj3 h GLU 97 CO -0.35 0.54 0.08 1.25 -0.00 0.00 0.00 179.01 180.53 1aj3 h LEU 98 N 0.84 0.12 -0.22 3.06 7.12 -0.20 0.17 115.31 126.20 1aj3 h LEU 98 Ca 0.32 0.01 0.03 0.00 0.13 0.00 0.00 57.88 58.36 1aj3 h LEU 98 Cb 0.12 -0.01 -0.03 0.00 -0.53 0.00 0.00 40.66 40.20 1aj3 h LEU 98 CO -0.15 0.09 0.04 0.11 -0.13 0.00 0.00 178.44 178.40 1aj3 h LYS 99 N 0.17 0.12 0.03 1.25 1.57 -0.12 0.13 116.57 119.73 1aj3 h LYS 99 Ca 0.07 -0.01 0.01 0.00 -1.87 0.00 0.00 60.65 58.85 1aj3 h LYS 99 Cb 0.02 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.28 1aj3 h LYS 99 CO -0.05 0.08 -0.10 1.96 -0.57 0.00 0.00 179.45 180.77 1aj3 h GLN 100 N 0.13 -0.18 -0.50 3.15 7.50 -0.67 -1.47 115.11 123.07 1aj3 h GLN 100 Ca 0.10 0.01 0.08 0.00 0.50 0.00 0.00 58.65 59.34 1aj3 h GLN 100 Cb 0.10 0.04 -0.06 0.00 0.05 0.00 0.00 27.48 27.60 1aj3 h GLN 100 CO -0.13 -0.12 0.14 1.25 -1.50 0.00 0.00 178.83 178.47 1aj3 h LEU 101 N -0.18 0.09 -0.33 1.46 6.46 -0.30 -1.66 115.31 120.85 1aj3 h LEU 101 Ca 0.03 0.08 0.07 0.00 -0.12 0.00 0.00 57.88 57.94 1aj3 h LEU 101 Cb 0.22 0.08 -0.07 0.00 -0.73 0.00 0.00 40.66 40.16 1aj3 h LEU 101 CO -0.08 0.08 -0.15 0.00 -0.62 0.00 0.00 178.44 177.67 1aj3 h ALA 102 N 1.36 0.12 -0.32 1.25 0.00 -0.24 0.63 119.26 122.05 1aj3 h ALA 102 Ca 0.25 0.12 0.07 0.00 0.00 0.00 0.00 54.91 55.35 1aj3 h ALA 102 Cb 0.30 0.36 -0.07 0.00 0.00 0.00 0.00 17.79 18.39 1aj3 h ALA 102 CO -0.29 -0.53 -0.14 0.00 0.00 0.00 0.00 179.25 178.30 1aj3 h ALA 103 N 1.18 0.13 -0.85 0.00 0.00 -0.39 -0.30 119.26 119.02 1aj3 h ALA 103 Ca 0.17 0.12 0.06 0.00 0.00 0.00 0.00 54.91 55.26 1aj3 h ALA 103 Cb 0.35 0.35 -0.06 0.00 0.00 0.00 0.00 17.79 18.42 1aj3 h ALA 103 CO -0.39 -0.52 0.52 0.00 0.00 0.00 0.00 179.25 178.86 1aj3 h ALA 104 N 1.19 1.16 -0.91 0.00 0.00 -0.58 -1.23 119.26 118.89 1aj3 h ALA 104 Ca 0.16 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.12 1aj3 h ALA 104 Cb 0.33 -0.23 -0.06 0.00 0.00 0.00 0.00 17.79 17.84 1aj3 h ALA 104 CO -0.38 0.26 0.59 -0.09 0.00 0.00 0.00 179.25 179.63 1aj3 h ARG 105 N 0.95 1.07 -0.97 0.00 1.12 0.66 -1.70 114.38 115.50 1aj3 h ARG 105 Ca 0.37 -0.06 0.13 0.00 -1.11 0.00 0.00 59.98 59.31 1aj3 h ARG 105 Cb 0.18 -0.24 -0.08 0.00 -0.01 0.00 0.00 29.97 29.81 1aj3 h ARG 105 CO -0.17 0.71 0.62 0.78 -3.11 0.00 0.00 179.97 178.79 1aj3 h GLY 106 N 1.10 1.54 1.00 2.80 0.00 0.14 -3.51 103.07 106.13 1aj3 h GLY 106 Ca 0.38 -0.39 0.00 0.00 0.00 0.00 0.00 47.33 47.32 1aj3 h GLY 106 CO -0.15 0.13 0.00 -1.06 0.00 0.00 0.00 176.54 175.46