#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 1.06 -0.29 -1.40 1.08 -2.05 -2.96 115.11 110.55 1aj3 h GLN 11 Ca 0.00 -0.34 0.06 0.00 -1.45 0.00 0.00 58.65 56.92 1aj3 h GLN 11 Cb 0.00 -0.09 -0.06 0.00 -0.05 0.00 0.00 27.48 27.28 1aj3 h GLN 11 CO 0.00 1.04 -0.11 0.35 -0.95 0.00 0.00 178.83 179.16 1aj3 h PHE 12 N 0.96 -0.26 -0.24 2.96 3.57 -2.01 -0.31 116.94 121.61 1aj3 h PHE 12 Ca 0.17 0.03 0.06 0.00 3.53 0.00 0.00 57.97 61.76 1aj3 h PHE 12 Cb 0.58 0.16 -0.06 0.00 2.79 0.00 0.00 35.95 39.42 1aj3 h PHE 12 CO 0.04 -0.18 -0.19 0.74 -2.23 0.00 0.00 178.31 176.49 1aj3 h PHE 13 N -0.06 -0.49 -0.22 0.41 0.04 -1.96 0.14 116.94 114.80 1aj3 h PHE 13 Ca 0.15 0.03 0.06 0.00 2.80 0.00 0.00 57.97 61.01 1aj3 h PHE 13 Cb 0.28 0.25 -0.07 0.00 2.20 0.00 0.00 35.95 38.62 1aj3 h PHE 13 CO -0.31 -0.27 -0.25 -0.09 -0.60 0.00 0.00 178.31 176.79 1aj3 h ARG 14 N -0.19 -0.26 -0.20 1.51 2.43 -1.20 0.98 114.38 117.46 1aj3 h ARG 14 Ca 0.13 0.02 0.06 0.00 -0.81 0.00 0.00 59.98 59.38 1aj3 h ARG 14 Cb 0.39 0.06 -0.07 0.00 -0.42 0.00 0.00 29.97 29.94 1aj3 h ARG 14 CO -0.35 -0.17 -0.26 0.38 -1.51 0.00 0.00 179.97 178.07 1aj3 h ASP 15 N -0.27 -0.81 -0.38 -3.80 2.03 -0.24 -0.45 116.42 112.51 1aj3 h ASP 15 Ca 0.13 0.14 0.08 0.00 -0.73 0.00 0.00 57.03 56.65 1aj3 h ASP 15 Cb 0.47 0.37 -0.09 0.00 -0.83 0.00 0.00 39.33 39.25 1aj3 h ASP 15 CO -0.38 -0.30 -0.22 -0.03 -1.03 0.00 0.00 179.24 177.29 1aj3 h MET 16 N -0.29 -0.15 -0.17 4.15 4.05 0.18 -0.81 114.93 121.89 1aj3 h MET 16 Ca 0.12 0.01 0.05 0.00 -0.28 0.00 0.00 59.70 59.60 1aj3 h MET 16 Cb 0.47 0.03 -0.05 0.00 -0.80 0.00 0.00 31.60 31.25 1aj3 h MET 16 CO -0.36 -0.10 -0.16 -0.44 0.23 0.00 0.00 176.91 176.08 1aj3 h ASP 17 N -0.15 -0.50 -0.92 1.39 3.32 -0.07 0.76 116.42 120.25 1aj3 h ASP 17 Ca 0.19 0.10 0.15 0.00 0.02 0.00 0.00 57.03 57.49 1aj3 h ASP 17 Cb 0.44 0.25 -0.10 0.00 0.22 0.00 0.00 39.33 40.14 1aj3 h ASP 17 CO -0.48 -0.20 0.53 0.44 -1.72 0.00 0.00 179.24 177.81 1aj3 h ASP 18 N -0.18 0.68 0.49 6.45 3.32 -0.16 -0.46 116.42 126.57 1aj3 h ASP 18 Ca 0.11 0.08 -0.02 0.00 0.02 0.00 0.00 57.03 57.22 1aj3 h ASP 18 Cb 0.34 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 39.86 1aj3 h ASP 18 CO -0.28 0.29 -0.24 -0.33 -1.72 0.00 0.00 179.24 176.97 1aj3 h GLU 19 N 0.74 -0.64 -0.92 3.56 5.08 0.05 0.34 114.58 122.79 1aj3 h GLU 19 Ca 0.50 0.04 0.26 0.00 -1.00 0.00 0.00 59.36 59.16 1aj3 h GLU 19 Cb 0.69 0.14 -0.14 0.00 0.50 0.00 0.00 28.75 29.94 1aj3 h GLU 19 CO -0.35 -0.33 0.38 0.93 -1.00 0.00 0.00 179.01 178.64 1aj3 h GLU 20 N -0.93 0.29 -0.22 2.33 4.39 -0.26 0.61 114.58 120.78 1aj3 h GLU 20 Ca -0.07 -0.02 -0.18 0.00 0.34 0.00 0.00 59.36 59.43 1aj3 h GLU 20 Cb 0.60 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.19 1aj3 h GLU 20 CO 0.11 0.19 -0.57 1.03 -1.16 0.00 0.00 179.01 178.61 1aj3 h SER 21 N 0.30 0.88 -0.99 1.42 0.87 -0.96 -3.14 113.55 111.93 1aj3 h SER 21 Ca 0.61 -0.57 0.09 0.00 -1.23 0.00 0.00 61.79 60.69 1aj3 h SER 21 Cb 1.26 -0.26 -0.07 0.00 -0.44 0.00 0.00 62.40 62.89 1aj3 h SER 21 CO -0.61 1.29 0.63 -0.25 -0.53 0.00 0.00 176.83 177.37 1aj3 h TRP 22 N 0.51 1.16 0.19 2.24 7.01 0.42 0.66 115.95 128.15 1aj3 h TRP 22 Ca -0.01 0.03 -0.01 0.00 2.11 0.00 0.00 58.89 61.01 1aj3 h TRP 22 Cb 1.19 -0.37 0.00 0.00 -2.10 0.00 0.00 29.16 27.87 1aj3 h TRP 22 CO 0.08 0.54 -0.09 0.97 -2.79 0.00 0.00 178.44 177.15 1aj3 h ILE 23 N 1.08 0.89 -0.75 2.65 6.09 -0.51 0.87 117.51 127.83 1aj3 h ILE 23 Ca 0.46 -0.46 0.07 0.00 -1.37 0.00 0.00 64.86 63.55 1aj3 h ILE 23 Cb 0.31 1.17 -0.06 0.00 0.47 0.00 0.00 36.82 38.71 1aj3 h ILE 23 CO -0.21 0.11 0.44 0.50 -3.07 0.00 0.00 178.15 175.91 1aj3 h LYS 24 N -0.49 0.77 -0.24 2.19 3.11 -1.42 0.29 116.57 120.79 1aj3 h LYS 24 Ca -0.03 -0.05 -0.16 0.00 -2.81 0.00 0.00 60.65 57.61 1aj3 h LYS 24 Cb 0.37 -0.17 -0.01 0.00 -1.00 0.00 0.00 32.23 31.42 1aj3 h LYS 24 CO 0.04 0.51 -0.51 0.93 -2.81 0.00 0.00 179.45 177.62 1aj3 h GLU 25 N 0.79 0.66 -0.40 1.90 3.07 -0.75 -2.99 114.58 116.87 1aj3 h GLU 25 Ca 0.34 -0.39 -0.11 0.00 -0.50 0.00 0.00 59.36 58.70 1aj3 h GLU 25 Cb 0.21 0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 28.15 1aj3 h GLU 25 CO -0.19 1.01 -0.18 -0.22 -1.40 0.00 0.00 179.01 178.03 1aj3 h LYS 26 N 0.52 0.82 -0.57 2.33 1.63 0.16 -2.32 116.57 119.14 1aj3 h LYS 26 Ca 0.02 -0.35 0.09 0.00 -0.85 0.00 0.00 60.65 59.56 1aj3 h LYS 26 Cb 1.06 -0.03 -0.07 0.00 -0.60 0.00 0.00 32.23 32.59 1aj3 h LYS 26 CO 0.10 0.98 0.17 -0.22 -3.45 0.00 0.00 179.45 177.04 1aj3 h LYS 27 N 0.63 0.32 -0.90 1.90 3.11 -0.42 0.44 116.57 121.65 1aj3 h LYS 27 Ca 0.09 -0.02 -0.01 0.00 -2.81 0.00 0.00 60.65 57.90 1aj3 h LYS 27 Cb 0.73 -0.07 -0.04 0.00 -1.00 0.00 0.00 32.23 31.84 1aj3 h LYS 27 CO 0.06 0.21 0.52 1.25 -2.81 0.00 0.00 179.45 178.67 1aj3 h LEU 28 N 0.33 1.10 -0.49 5.20 5.85 -1.38 -2.45 115.31 123.48 1aj3 h LEU 28 Ca 0.29 -0.08 0.01 0.00 0.84 0.00 0.00 57.88 58.94 1aj3 h LEU 28 Cb 0.38 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.11 1aj3 h LEU 28 CO -0.33 0.86 0.31 0.25 -0.34 0.00 0.00 178.44 179.20 1aj3 h LEU 29 N 1.25 0.53 -0.57 2.25 5.85 -0.41 -2.39 115.31 121.82 1aj3 h LEU 29 Ca 0.32 -0.01 0.10 0.00 0.84 0.00 0.00 57.88 59.13 1aj3 h LEU 29 Cb -0.02 -0.13 -0.08 0.00 0.37 0.00 0.00 40.66 40.81 1aj3 h LEU 29 CO -0.06 0.38 0.12 0.58 -0.34 0.00 0.00 178.44 179.13 1aj3 h VAL 30 N 0.64 0.68 -0.64 1.05 2.07 -0.66 0.15 116.25 119.53 1aj3 h VAL 30 Ca 0.18 -0.09 0.10 0.00 0.82 0.00 0.00 66.70 67.71 1aj3 h VAL 30 Cb -0.05 0.39 -0.04 0.00 -1.52 0.00 0.00 31.29 30.07 1aj3 h VAL 30 CO -0.05 0.05 0.43 0.28 0.02 0.00 0.00 177.57 178.29 1aj3 h SER 31 N 0.26 0.44 0.05 0.57 0.02 -1.21 0.61 113.55 114.29 1aj3 h SER 31 Ca 0.29 0.01 -0.17 0.00 -0.84 0.00 0.00 61.79 61.08 1aj3 h SER 31 Cb 0.41 -0.08 0.02 0.00 0.14 0.00 0.00 62.40 62.89 1aj3 h SER 31 CO -0.37 0.27 -0.69 0.28 -1.14 0.00 0.00 176.83 175.17 1aj3 h SER 32 N 0.49 0.52 -0.59 3.07 0.02 -0.58 -3.30 113.55 113.19 1aj3 h SER 32 Ca 0.30 -0.82 -0.02 0.00 -0.84 0.00 0.00 61.79 60.40 1aj3 h SER 32 Cb 0.51 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 62.86 1aj3 h SER 32 CO -0.09 1.29 0.29 -0.33 -1.14 0.00 0.00 176.83 176.85 1aj3 h GLU 33 N -0.18 0.87 0.00 3.45 5.08 -0.19 -3.41 114.58 120.21 1aj3 h GLU 33 Ca -0.10 -0.11 0.00 0.00 -1.00 0.00 0.00 59.36 58.15 1aj3 h GLU 33 Cb 1.44 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 30.53 1aj3 h GLU 33 CO 0.13 0.68 0.00 -0.40 -1.00 0.00 0.00 179.01 178.42 1aj3 n ASP 34 N -4.35 0.00 -4.51 1.42 5.68 0.15 -4.71 116.55 110.23 1aj3 n ASP 34 Ca 0.06 0.00 -0.30 0.00 -0.50 0.00 0.00 54.79 54.04 1aj3 n ASP 34 Cb 0.13 0.00 -0.18 0.00 -1.14 0.00 0.00 41.12 39.94 1aj3 n ASP 34 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1aj3 n TYR 35 N -0.45 0.39 0.07 2.11 0.18 -1.26 -4.66 117.16 113.53 1aj3 n TYR 35 Ca 0.00 0.17 0.01 0.00 1.88 0.00 0.00 57.90 59.96 1aj3 n TYR 35 Cb 0.00 -1.55 0.02 0.00 -0.38 0.00 0.00 39.34 37.43 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 6.03 -0.34 2.75 -7.48 0.00 -1.26 -4.88 105.19 100.01 1aj3 n GLY 36 Ca 0.64 -0.07 -0.17 0.00 0.00 0.00 0.00 46.02 46.42 1aj3 n GLY 36 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1aj3 s ARG 37 N -0.38 0.62 0.23 1.61 1.81 -1.26 -5.03 118.95 116.55 1aj3 s ARG 37 Ca 0.03 -0.83 -0.03 0.00 -1.72 0.00 0.00 55.73 53.18 1aj3 s ARG 37 Cb 0.02 -0.74 0.45 0.00 -0.45 0.00 0.00 34.95 34.24 1aj3 s ARG 37 CO 0.03 -1.19 1.24 -3.47 -0.68 0.00 0.00 175.30 171.24 1aj3 n ASP 38 N 4.30 -0.22 -0.59 0.23 2.03 -1.26 -0.04 116.55 121.00 1aj3 n ASP 38 Ca 0.10 1.36 0.46 0.00 0.52 0.00 0.00 54.79 57.24 1aj3 n ASP 38 Cb 0.45 -0.44 0.73 0.00 -0.72 0.00 0.00 41.12 41.13 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 -5.23 0.07 -2.76 -2.67 0.00 -1.26 -0.71 117.00 104.43 1aj3 n LEU 39 Ca 0.15 1.07 -0.04 0.00 0.00 0.00 0.00 56.01 57.19 1aj3 n LEU 39 Cb 0.48 -0.53 0.04 0.00 0.00 0.00 0.00 43.42 43.41 1aj3 n LEU 39 CO -0.08 -1.11 -0.04 1.07 0.00 0.00 0.00 177.39 177.23 1aj3 n THR 40 N -4.08 1.23 -0.23 1.96 5.66 0.94 -4.94 114.28 114.82 1aj3 n THR 40 Ca 0.41 -3.01 0.03 0.00 -3.05 0.00 0.00 64.05 58.42 1aj3 n THR 40 Cb 1.76 1.02 0.14 0.00 -1.55 0.00 0.00 70.33 71.70 1aj3 n THR 40 CO 0.00 0.00 0.00 1.23 -3.05 0.00 0.00 175.07 173.25 1aj3 h GLY 41 N 2.72 0.86 0.74 1.09 0.00 -0.69 0.15 103.07 107.94 1aj3 h GLY 41 Ca -0.11 0.01 -0.03 0.00 0.00 0.00 0.00 47.33 47.19 1aj3 h GLY 41 CO 0.30 -0.19 -0.50 -0.39 0.00 0.00 0.00 176.54 175.76 1aj3 h VAL 42 N 0.22 0.00 -0.99 4.60 -1.51 -1.91 0.62 116.25 117.28 1aj3 h VAL 42 Ca 0.37 0.00 0.11 0.00 -1.23 0.00 0.00 66.70 65.94 1aj3 h VAL 42 Cb 0.61 0.00 -0.08 0.00 -2.13 0.00 0.00 31.29 29.69 1aj3 h VAL 42 CO -0.50 0.00 0.63 -0.61 -1.23 0.00 0.00 177.57 175.86 1aj3 h GLN 43 N -1.18 0.99 0.01 5.19 5.75 -1.89 -0.71 115.11 123.26 1aj3 h GLN 43 Ca -0.10 -0.06 0.01 0.00 -0.15 0.00 0.00 58.65 58.35 1aj3 h GLN 43 Cb 0.96 -0.22 -0.01 0.00 1.07 0.00 0.00 27.48 29.27 1aj3 h GLN 43 CO 0.07 0.65 -0.07 -0.97 -2.65 0.00 0.00 178.83 175.86 1aj3 h ASN 44 N 1.01 -0.19 0.17 -0.69 -0.00 -0.64 0.10 115.58 115.35 1aj3 h ASN 44 Ca 0.47 0.03 0.02 0.00 -0.00 0.00 0.00 56.30 56.81 1aj3 h ASN 44 Cb 0.41 0.08 -0.04 0.00 -0.00 0.00 0.00 38.32 38.78 1aj3 h ASN 44 CO -0.23 -0.10 -0.33 0.25 -0.00 0.00 0.00 177.43 177.02 1aj3 h LEU 45 N -0.12 -0.95 -1.66 0.34 5.85 0.21 0.10 115.31 119.08 1aj3 h LEU 45 Ca 0.02 0.10 0.06 0.00 0.84 0.00 0.00 57.88 58.91 1aj3 h LEU 45 Cb 0.15 0.35 -0.03 0.00 0.37 0.00 0.00 40.66 41.50 1aj3 h LEU 45 CO -0.06 -0.43 0.33 0.03 -0.34 0.00 0.00 178.44 177.97 1aj3 h ARG 46 N -0.59 0.41 -0.08 1.25 -0.00 -0.99 0.37 114.38 114.74 1aj3 h ARG 46 Ca 0.02 -0.02 -0.14 0.00 -0.50 0.00 0.00 59.98 59.33 1aj3 h ARG 46 Cb 0.60 -0.09 -0.01 0.00 0.00 0.00 0.00 29.97 30.46 1aj3 h ARG 46 CO -0.17 0.27 -0.58 1.57 0.00 0.00 0.00 179.97 181.07 1aj3 h LYS 47 N 0.42 0.26 -0.63 0.04 2.10 0.10 -2.88 116.57 115.98 1aj3 h LYS 47 Ca 0.21 -0.17 -0.09 0.00 -2.00 0.00 0.00 60.65 58.60 1aj3 h LYS 47 Cb 0.31 0.02 -0.02 0.00 -0.90 0.00 0.00 32.23 31.64 1aj3 h LYS 47 CO -0.05 0.77 0.05 -0.22 -2.00 0.00 0.00 179.45 177.99 1aj3 h LYS 48 N 0.20 1.07 -0.35 0.07 1.63 0.13 -2.60 116.57 116.71 1aj3 h LYS 48 Ca -0.00 -0.31 0.05 0.00 -0.85 0.00 0.00 60.65 59.54 1aj3 h LYS 48 Cb 1.07 -0.11 -0.08 0.00 -0.60 0.00 0.00 32.23 32.51 1aj3 h LYS 48 CO 0.09 1.01 -0.51 0.45 -3.45 0.00 0.00 179.45 177.05 1aj3 h HIS 49 N 0.99 -1.52 -0.51 1.91 3.86 -1.05 1.08 115.15 119.91 1aj3 h HIS 49 Ca 0.19 0.07 0.05 0.00 -1.16 0.00 0.00 60.37 59.52 1aj3 h HIS 49 Cb 0.50 0.71 -0.05 0.00 1.06 0.00 0.00 27.41 29.63 1aj3 h HIS 49 CO 0.04 -0.48 0.24 0.87 0.86 0.00 0.00 177.93 179.45 1aj3 h LYS 50 N -0.41 0.45 0.00 2.45 1.57 -1.56 0.20 116.57 119.27 1aj3 h LYS 50 Ca 0.09 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.82 1aj3 h LYS 50 Cb 0.61 -0.10 -0.00 0.00 0.08 0.00 0.00 32.23 32.82 1aj3 h LYS 50 CO -0.56 0.30 -0.13 0.00 -0.57 0.00 0.00 179.45 178.49 1aj3 h ARG 51 N 0.46 0.00 0.35 3.15 2.47 -0.79 -2.85 114.38 117.18 1aj3 h ARG 51 Ca 0.23 0.00 -0.02 0.00 -1.26 0.00 0.00 59.98 58.93 1aj3 h ARG 51 Cb 0.18 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.50 1aj3 h ARG 51 CO -0.19 0.13 -0.17 1.25 0.56 0.00 0.00 179.97 181.56 1aj3 h LEU 52 N 0.00 -0.40 -0.73 3.04 7.12 0.32 0.13 115.31 124.79 1aj3 h LEU 52 Ca -0.00 -0.11 0.11 0.00 0.13 0.00 0.00 57.88 58.00 1aj3 h LEU 52 Cb 0.29 0.10 -0.08 0.00 -0.53 0.00 0.00 40.66 40.44 1aj3 h LEU 52 CO 0.02 -0.11 0.35 1.05 -0.13 0.00 0.00 178.44 179.62 1aj3 h GLU 53 N -0.70 0.56 -0.11 1.25 4.11 -1.20 0.19 114.58 118.67 1aj3 h GLU 53 Ca -0.05 -0.03 -0.00 0.00 0.07 0.00 0.00 59.36 59.34 1aj3 h GLU 53 Cb 0.49 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 1aj3 h GLU 53 CO 0.08 0.37 0.06 0.00 0.07 0.00 0.00 179.01 179.58 1aj3 h ALA 54 N 1.46 0.15 0.00 1.06 0.00 -1.43 -1.50 119.26 118.99 1aj3 h ALA 54 Ca 0.37 -0.07 0.03 0.00 0.00 0.00 0.00 54.91 55.24 1aj3 h ALA 54 Cb 0.44 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.14 1aj3 h ALA 54 CO -0.30 -0.30 -0.22 0.93 0.00 0.00 0.00 179.25 179.36 1aj3 h GLU 55 N 0.06 -0.34 -1.00 0.00 5.08 0.13 -2.10 114.58 116.40 1aj3 h GLU 55 Ca 0.04 0.02 0.10 0.00 -1.00 0.00 0.00 59.36 58.52 1aj3 h GLU 55 Cb 0.11 0.08 -0.08 0.00 0.50 0.00 0.00 28.75 29.36 1aj3 h GLU 55 CO -0.01 -0.23 0.64 -0.07 -1.00 0.00 0.00 179.01 178.34 1aj3 h LEU 56 N -0.36 0.97 -0.70 1.33 3.38 -0.57 -0.45 115.31 118.91 1aj3 h LEU 56 Ca 0.06 0.04 0.04 0.00 0.09 0.00 0.00 57.88 58.11 1aj3 h LEU 56 Cb 0.43 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 40.97 1aj3 h LEU 56 CO -0.20 0.55 0.43 0.00 0.09 0.00 0.00 178.44 179.30 1aj3 h ALA 57 N 1.51 0.94 0.00 1.53 0.00 -0.60 -1.28 119.26 121.35 1aj3 h ALA 57 Ca 0.48 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 55.24 1aj3 h ALA 57 Cb 0.38 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1aj3 h ALA 57 CO -0.23 0.16 -0.72 0.00 0.00 0.00 0.00 179.25 178.46 1aj3 h ALA 58 N 1.33 0.59 0.03 0.00 0.00 -0.95 -3.33 119.26 116.93 1aj3 h ALA 58 Ca 0.30 -0.62 -0.22 0.00 0.00 0.00 0.00 54.91 54.36 1aj3 h ALA 58 Cb 0.09 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 1aj3 h ALA 58 CO -0.14 0.82 -0.99 0.45 0.00 0.00 0.00 179.25 179.40 1aj3 h HIS 59 N 0.00 0.41 0.64 0.00 -0.00 -0.77 -3.16 115.15 112.26 1aj3 h HIS 59 Ca -0.02 -0.24 -0.03 0.00 -0.00 0.00 0.00 60.37 60.08 1aj3 h HIS 59 Cb 1.51 -0.04 -0.01 0.00 -0.00 0.00 0.00 27.41 28.87 1aj3 h HIS 59 CO 0.00 1.10 -0.47 0.93 -0.00 0.00 0.00 177.93 179.49 1aj3 h GLU 60 N 0.13 -1.02 -0.99 2.45 3.07 -1.35 -1.99 114.58 114.88 1aj3 h GLU 60 Ca -0.07 0.07 0.10 0.00 -0.50 0.00 0.00 59.36 58.96 1aj3 h GLU 60 Cb 1.65 0.23 -0.08 0.00 -0.84 0.00 0.00 28.75 29.71 1aj3 h GLU 60 CO 0.16 -0.68 0.63 -1.35 -1.40 0.00 0.00 179.01 176.37 1aj3 h PRO 61 N -1.06 1.01 -0.23 2.33 0.11 -1.70 0.21 132.00 132.67 1aj3 h PRO 61 Ca -0.08 -0.06 0.04 0.00 0.11 0.00 0.00 66.00 66.00 1aj3 h PRO 61 Cb 0.87 -0.23 -0.04 0.00 0.11 0.00 0.00 31.00 31.72 1aj3 h PRO 61 CO 0.04 0.67 -0.00 0.00 -0.21 0.00 0.00 178.00 178.49 1aj3 h ALA 62 N 1.51 0.19 -0.15 -0.75 0.00 -1.47 0.66 119.26 119.25 1aj3 h ALA 62 Ca 0.47 0.07 -0.08 0.00 0.00 0.00 0.00 54.91 55.37 1aj3 h ALA 62 Cb 0.39 0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.29 1aj3 h ALA 62 CO -0.24 -0.43 -0.22 0.82 0.00 0.00 0.00 179.25 179.19 1aj3 h ILE 63 N 0.06 1.36 -0.56 0.00 2.04 -0.88 -3.21 117.51 116.32 1aj3 h ILE 63 Ca 0.11 -1.43 0.09 0.00 1.00 0.00 0.00 64.86 64.62 1aj3 h ILE 63 Cb 0.14 1.94 -0.07 0.00 -0.74 0.00 0.00 36.82 38.08 1aj3 h ILE 63 CO -0.18 0.43 0.16 -0.61 0.00 0.00 0.00 178.15 177.94 1aj3 h GLN 64 N 0.03 0.31 -0.57 2.37 -0.00 -0.77 -1.72 115.11 114.76 1aj3 h GLN 64 Ca 0.02 -0.02 0.11 0.00 -0.00 0.00 0.00 58.65 58.76 1aj3 h GLN 64 Cb 0.78 -0.07 -0.11 0.00 0.00 0.00 0.00 27.48 28.08 1aj3 h GLN 64 CO 0.05 0.20 -0.14 0.78 0.00 0.00 0.00 178.83 179.73 1aj3 h GLY 65 N 0.32 0.42 0.79 2.39 0.00 -0.87 0.15 103.07 106.26 1aj3 h GLY 65 Ca 0.28 0.19 0.02 0.00 0.00 0.00 0.00 47.33 47.82 1aj3 h GLY 65 CO -0.32 -0.22 -0.06 -2.08 0.00 0.00 0.00 176.54 173.86 1aj3 h VAL 66 N 0.00 0.83 -0.15 4.60 2.07 -1.36 -0.94 116.25 121.30 1aj3 h VAL 66 Ca 0.28 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.84 1aj3 h VAL 66 Cb 0.42 0.83 -0.06 0.00 -1.52 0.00 0.00 31.29 30.97 1aj3 h VAL 66 CO -0.59 0.00 -0.23 0.25 0.02 0.00 0.00 177.57 177.03 1aj3 h LEU 67 N -0.08 -0.71 -0.48 2.57 5.85 -0.54 0.19 115.31 122.10 1aj3 h LEU 67 Ca 0.04 0.12 0.07 0.00 0.84 0.00 0.00 57.88 58.95 1aj3 h LEU 67 Cb 0.14 0.32 -0.06 0.00 0.37 0.00 0.00 40.66 41.43 1aj3 h LEU 67 CO -0.10 -0.28 0.14 -0.78 -0.34 0.00 0.00 178.44 177.09 1aj3 h ASP 68 N -0.28 0.09 -0.11 1.25 3.58 -0.52 -0.95 116.42 119.49 1aj3 h ASP 68 Ca 0.11 0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.63 1aj3 h ASP 68 Cb 0.44 0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.56 1aj3 h ASP 68 CO -0.31 0.08 0.07 0.74 -2.88 0.00 0.00 179.24 176.94 1aj3 h THR 69 N 0.29 1.05 -0.90 2.25 2.02 -0.43 -2.18 112.91 115.00 1aj3 h THR 69 Ca 0.24 -0.11 0.16 0.00 0.77 0.00 0.00 66.41 67.46 1aj3 h THR 69 Cb 0.28 0.92 -0.10 0.00 -1.74 0.00 0.00 68.15 67.51 1aj3 h THR 69 CO -0.27 0.04 0.50 1.23 0.37 0.00 0.00 175.52 177.39 1aj3 h GLY 70 N 0.13 1.52 0.80 2.16 0.00 0.01 0.13 103.07 107.81 1aj3 h GLY 70 Ca 0.04 -0.29 0.03 0.00 0.00 0.00 0.00 47.33 47.11 1aj3 h GLY 70 CO -0.01 -0.03 0.16 1.70 0.00 0.00 0.00 176.54 178.36 1aj3 h LYS 71 N 0.69 0.32 -0.46 4.80 3.11 -0.68 -1.70 116.57 122.65 1aj3 h LYS 71 Ca 0.50 -0.02 0.04 0.00 -2.81 0.00 0.00 60.65 58.36 1aj3 h LYS 71 Cb 0.71 -0.07 -0.04 0.00 -1.00 0.00 0.00 32.23 31.83 1aj3 h LYS 71 CO -0.36 0.21 0.22 -0.22 -2.81 0.00 0.00 179.45 176.49 1aj3 h LYS 72 N 0.33 0.43 -0.35 1.90 3.11 -0.25 -1.11 116.57 120.63 1aj3 h LYS 72 Ca 0.15 -0.03 0.07 0.00 -2.81 0.00 0.00 60.65 58.03 1aj3 h LYS 72 Cb 0.08 -0.10 -0.09 0.00 -1.00 0.00 0.00 32.23 31.12 1aj3 h LYS 72 CO -0.12 0.28 -0.34 -0.07 -2.81 0.00 0.00 179.45 176.39 1aj3 h LEU 73 N 0.44 -1.12 -0.84 5.20 4.07 -0.18 0.24 115.31 123.12 1aj3 h LEU 73 Ca 0.20 0.19 0.11 0.00 0.08 0.00 0.00 57.88 58.46 1aj3 h LEU 73 Cb 0.12 0.51 -0.08 0.00 1.08 0.00 0.00 40.66 42.29 1aj3 h LEU 73 CO -0.15 -0.34 0.47 0.28 -1.08 0.00 0.00 178.44 177.62 1aj3 h SER 74 N -0.29 0.64 0.11 -0.43 0.02 -0.74 0.33 113.55 113.19 1aj3 h SER 74 Ca 0.15 0.06 -0.04 0.00 -0.84 0.00 0.00 61.79 61.13 1aj3 h SER 74 Cb 0.55 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 63.03 1aj3 h SER 74 CO -0.51 0.34 -0.14 0.44 -1.14 0.00 0.00 176.83 175.82 1aj3 h ASP 75 N 0.75 0.06 -0.01 3.07 5.19 0.59 1.10 116.42 127.16 1aj3 h ASP 75 Ca 0.42 -0.01 0.00 0.00 -0.62 0.00 0.00 57.03 56.82 1aj3 h ASP 75 Cb 0.46 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 39.95 1aj3 h ASP 75 CO -0.28 0.21 -0.42 -0.90 -3.12 0.00 0.00 179.24 174.73 1aj3 n ASP 76 N -4.34 1.75 -0.22 6.45 5.68 0.44 -4.61 116.55 121.70 1aj3 n ASP 76 Ca -0.02 -1.37 0.00 0.00 -0.50 0.00 0.00 54.79 52.90 1aj3 n ASP 76 Cb 0.23 0.50 0.00 0.00 -1.14 0.00 0.00 41.12 40.71 1aj3 n ASP 76 CO 0.00 0.00 0.00 -0.46 -1.33 0.00 0.00 177.20 175.41 1aj3 n ASN 77 N -0.15 0.00 0.00 -1.12 0.23 0.98 -5.06 115.26 110.14 1aj3 n ASN 77 Ca 0.07 -1.21 0.00 0.00 -0.53 0.00 0.00 54.58 52.91 1aj3 n ASN 77 Cb 0.39 -0.04 0.00 0.00 -2.08 0.00 0.00 39.78 38.04 1aj3 n ASN 77 CO 0.00 0.00 0.00 0.35 -0.93 0.00 0.00 177.26 176.68 1aj3 n THR 78 N 0.00 0.00 -1.64 5.53 -2.24 0.38 -4.41 114.28 111.89 1aj3 n THR 78 Ca 0.00 0.00 -0.51 0.00 -2.27 0.00 0.00 64.05 61.27 1aj3 n THR 78 Cb 0.54 0.00 -0.05 0.00 -2.10 0.00 0.00 70.33 68.72 1aj3 n THR 78 CO 0.00 0.00 0.00 2.30 -0.57 0.00 0.00 175.07 176.80 1aj3 n ILE 79 N 0.00 0.11 0.00 2.28 -0.00 -1.26 -3.04 119.36 117.45 1aj3 n ILE 79 Ca 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 62.75 62.73 1aj3 n ILE 79 Cb 0.00 -1.22 0.00 0.00 -0.00 0.00 0.00 39.64 38.42 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 3.25 3.27 0.48 3.28 0.00 -1.26 -4.96 105.19 109.24 1aj3 n GLY 80 Ca 0.20 -0.61 0.31 0.00 0.00 0.00 0.00 46.02 45.91 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 0.17 -0.76 1.61 2.10 -1.87 -1.61 116.57 116.22 1aj3 h LYS 81 Ca 0.00 -0.01 0.13 0.00 -2.00 0.00 0.00 60.65 58.77 1aj3 h LYS 81 Cb 0.00 -0.04 -0.13 0.00 -0.90 0.00 0.00 32.23 31.16 1aj3 h LYS 81 CO 0.00 0.11 -0.34 0.93 -2.00 0.00 0.00 179.45 178.15 1aj3 h GLU 82 N 0.17 -0.08 -0.05 0.07 3.07 -1.93 0.19 114.58 116.02 1aj3 h GLU 82 Ca 0.61 0.01 0.02 0.00 -0.50 0.00 0.00 59.36 59.50 1aj3 h GLU 82 Cb 2.01 0.02 -0.02 0.00 -0.84 0.00 0.00 28.75 29.92 1aj3 h GLU 82 CO -0.17 -0.06 -0.07 1.49 -1.40 0.00 0.00 179.01 178.80 1aj3 h GLU 83 N -0.09 -0.10 -0.69 2.33 4.57 -1.73 -2.25 114.58 116.63 1aj3 h GLU 83 Ca 0.29 0.01 0.14 0.00 -1.18 0.00 0.00 59.36 58.62 1aj3 h GLU 83 Cb 0.57 0.02 -0.10 0.00 -0.16 0.00 0.00 28.75 29.09 1aj3 h GLU 83 CO -0.81 -0.07 0.18 0.82 -1.18 0.00 0.00 179.01 177.96 1aj3 h ILE 84 N -0.10 0.59 -0.30 2.32 1.08 -0.96 -1.01 117.51 119.12 1aj3 h ILE 84 Ca 0.05 -0.10 0.06 0.00 -0.39 0.00 0.00 64.86 64.48 1aj3 h ILE 84 Cb 0.17 0.26 -0.06 0.00 -3.07 0.00 0.00 36.82 34.12 1aj3 h ILE 84 CO -0.11 0.05 -0.08 1.56 -0.69 0.00 0.00 178.15 178.88 1aj3 h GLN 85 N 0.30 -0.01 -0.44 2.37 7.50 -0.16 0.19 115.11 124.85 1aj3 h GLN 85 Ca 0.38 0.00 0.06 0.00 0.50 0.00 0.00 58.65 59.59 1aj3 h GLN 85 Cb 0.60 0.00 -0.05 0.00 0.05 0.00 0.00 27.48 28.08 1aj3 h GLN 85 CO -0.45 -0.00 0.13 1.96 -1.50 0.00 0.00 178.83 178.96 1aj3 h GLN 86 N -0.01 0.28 0.08 1.46 4.20 -0.82 0.86 115.11 121.16 1aj3 h GLN 86 Ca 0.15 -0.02 -0.00 0.00 0.06 0.00 0.00 58.65 58.84 1aj3 h GLN 86 Cb 0.23 -0.06 0.00 0.00 0.30 0.00 0.00 27.48 27.95 1aj3 h GLN 86 CO -0.32 0.18 -0.04 0.00 -0.67 0.00 0.00 178.83 177.99 1aj3 h ARG 87 N 0.29 -0.11 -0.72 1.46 2.47 -0.56 -2.30 114.38 114.90 1aj3 h ARG 87 Ca 0.21 0.01 0.08 0.00 -1.26 0.00 0.00 59.98 59.02 1aj3 h ARG 87 Cb 0.23 0.02 -0.05 0.00 -1.65 0.00 0.00 29.97 28.52 1aj3 h ARG 87 CO -0.23 -0.05 0.48 1.25 0.56 0.00 0.00 179.97 181.97 1aj3 h LEU 88 N -0.13 0.60 -1.11 3.04 5.85 -0.21 -0.16 115.31 123.17 1aj3 h LEU 88 Ca -0.01 0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.70 1aj3 h LEU 88 Cb 0.11 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 40.99 1aj3 h LEU 88 CO 0.02 0.37 0.39 0.00 -0.34 0.00 0.00 178.44 178.88 1aj3 h ALA 89 N 1.62 1.32 -0.51 1.25 0.00 -0.30 -0.73 119.26 121.91 1aj3 h ALA 89 Ca 0.33 -0.11 -0.10 0.00 0.00 0.00 0.00 54.91 55.02 1aj3 h ALA 89 Cb 0.40 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 1aj3 h ALA 89 CO -0.11 0.55 -0.07 0.37 0.00 0.00 0.00 179.25 179.98 1aj3 h GLN 90 N 1.02 0.96 0.36 0.00 5.75 -0.60 -2.17 115.11 120.44 1aj3 h GLN 90 Ca 0.26 -0.34 -0.02 0.00 -0.15 0.00 0.00 58.65 58.40 1aj3 h GLN 90 Cb 0.03 -0.07 0.00 0.00 1.07 0.00 0.00 27.48 28.52 1aj3 h GLN 90 CO -0.04 1.01 -0.18 0.35 -2.65 0.00 0.00 178.83 177.32 1aj3 h PHE 91 N 0.82 -0.45 -0.69 3.99 3.04 -0.71 -2.04 116.94 120.90 1aj3 h PHE 91 Ca 0.14 -0.01 0.10 0.00 3.98 0.00 0.00 57.97 62.18 1aj3 h PHE 91 Cb 0.63 0.15 -0.08 0.00 2.56 0.00 0.00 35.95 39.21 1aj3 h PHE 91 CO 0.05 -0.28 0.32 -0.24 -2.02 0.00 0.00 178.31 176.13 1aj3 h VAL 92 N -0.49 0.79 0.12 1.41 3.04 -1.11 0.03 116.25 120.04 1aj3 h VAL 92 Ca -0.05 -0.18 0.02 0.00 -1.01 0.00 0.00 66.70 65.48 1aj3 h VAL 92 Cb 0.38 0.22 -0.05 0.00 -2.01 0.00 0.00 31.29 29.83 1aj3 h VAL 92 CO 0.08 0.10 -0.47 -0.78 -1.01 0.00 0.00 177.57 175.49 1aj3 h ASP 93 N 0.53 -1.39 -0.28 3.17 3.58 -1.05 1.01 116.42 122.00 1aj3 h ASP 93 Ca 0.35 0.15 0.04 0.00 0.42 0.00 0.00 57.03 57.99 1aj3 h ASP 93 Cb 0.42 0.52 -0.03 0.00 1.72 0.00 0.00 39.33 41.96 1aj3 h ASP 93 CO -0.30 -0.52 0.07 0.45 -2.88 0.00 0.00 179.24 176.05 1aj3 h HIS 94 N -0.70 0.12 -0.45 0.28 3.86 -0.80 -1.62 115.15 115.84 1aj3 h HIS 94 Ca 0.01 0.02 -0.03 0.00 -1.16 0.00 0.00 60.37 59.21 1aj3 h HIS 94 Cb 0.72 -0.01 -0.02 0.00 1.06 0.00 0.00 27.41 29.16 1aj3 h HIS 94 CO -0.41 0.04 0.16 2.35 0.86 0.00 0.00 177.93 180.94 1aj3 h TRP 95 N 0.18 0.65 -0.28 2.45 -0.00 -0.59 -2.32 115.95 116.04 1aj3 h TRP 95 Ca 0.13 -0.03 0.02 0.00 -0.00 0.00 0.00 58.89 59.01 1aj3 h TRP 95 Cb 0.12 -0.20 -0.03 0.00 -0.00 0.00 0.00 29.16 29.05 1aj3 h TRP 95 CO -0.15 0.52 0.12 -0.22 -0.00 0.00 0.00 178.44 178.71 1aj3 h LYS 96 N 0.64 0.26 -0.26 2.65 3.64 0.20 0.21 116.57 123.91 1aj3 h LYS 96 Ca 0.16 -0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.54 1aj3 h LYS 96 Cb 0.16 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 31.89 1aj3 h LYS 96 CO -0.01 0.17 0.11 1.49 -2.27 0.00 0.00 179.45 178.94 1aj3 h GLU 97 N 0.27 0.23 -0.40 1.90 4.57 -0.88 -0.31 114.58 119.95 1aj3 h GLU 97 Ca 0.12 -0.01 0.04 0.00 -1.18 0.00 0.00 59.36 58.33 1aj3 h GLU 97 Cb 0.06 -0.05 -0.04 0.00 -0.16 0.00 0.00 28.75 28.56 1aj3 h GLU 97 CO -0.10 0.15 0.18 -0.07 -1.18 0.00 0.00 179.01 177.99 1aj3 h LEU 98 N 0.24 0.23 -0.17 1.64 4.07 -0.91 -1.07 115.31 119.34 1aj3 h LEU 98 Ca 0.11 0.03 0.04 0.00 0.08 0.00 0.00 57.88 58.14 1aj3 h LEU 98 Cb 0.06 -0.01 -0.04 0.00 1.08 0.00 0.00 40.66 41.75 1aj3 h LEU 98 CO -0.10 0.17 -0.08 0.50 -1.08 0.00 0.00 178.44 177.85 1aj3 h LYS 99 N 0.36 -0.06 -0.15 1.13 1.63 -0.08 -0.15 116.57 119.25 1aj3 h LYS 99 Ca 0.18 0.00 0.05 0.00 -0.85 0.00 0.00 60.65 60.03 1aj3 h LYS 99 Cb 0.12 0.01 -0.06 0.00 -0.60 0.00 0.00 32.23 31.70 1aj3 h LYS 99 CO -0.15 -0.04 -0.31 1.96 -3.45 0.00 0.00 179.45 177.46 1aj3 h GLN 100 N -0.06 -0.37 -0.42 1.90 4.20 -0.50 0.14 115.11 120.00 1aj3 h GLN 100 Ca 0.10 0.02 0.08 0.00 0.06 0.00 0.00 58.65 58.91 1aj3 h GLN 100 Cb 0.20 0.08 -0.08 0.00 0.30 0.00 0.00 27.48 27.99 1aj3 h GLN 100 CO -0.22 -0.24 -0.11 1.25 -0.67 0.00 0.00 178.83 178.84 1aj3 h LEU 101 N -0.38 -0.41 -0.59 1.46 7.12 -0.73 -0.68 115.31 121.10 1aj3 h LEU 101 Ca 0.10 0.13 0.08 0.00 0.13 0.00 0.00 57.88 58.32 1aj3 h LEU 101 Cb 0.54 0.27 -0.06 0.00 -0.53 0.00 0.00 40.66 40.87 1aj3 h LEU 101 CO -0.36 -0.15 0.25 0.00 -0.13 0.00 0.00 178.44 178.05 1aj3 h ALA 102 N 1.40 0.76 -0.64 1.25 0.00 -0.02 -1.47 119.26 120.55 1aj3 h ALA 102 Ca 0.20 0.06 0.05 0.00 0.00 0.00 0.00 54.91 55.23 1aj3 h ALA 102 Cb 0.32 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 1aj3 h ALA 102 CO -0.44 -0.15 0.36 0.00 0.00 0.00 0.00 179.25 179.02 1aj3 h ALA 103 N 1.38 0.84 -0.44 0.00 0.00 0.63 -1.78 119.26 119.90 1aj3 h ALA 103 Ca 0.29 0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.24 1aj3 h ALA 103 Cb 0.31 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1aj3 h ALA 103 CO -0.26 0.04 0.23 0.00 0.00 0.00 0.00 179.25 179.26 1aj3 h ALA 104 N 1.32 0.55 -0.25 0.00 0.00 -0.26 -0.15 119.26 120.47 1aj3 h ALA 104 Ca 0.28 0.01 0.06 0.00 0.00 0.00 0.00 54.91 55.26 1aj3 h ALA 104 Cb 0.15 -0.08 -0.08 0.00 0.00 0.00 0.00 17.79 17.78 1aj3 h ALA 104 CO -0.16 -0.11 -0.37 -0.09 0.00 0.00 0.00 179.25 178.52 1aj3 h ARG 105 N 0.47 -0.36 -0.64 0.00 9.65 -0.46 -0.70 114.38 122.34 1aj3 h ARG 105 Ca 0.18 0.02 -0.01 0.00 -1.10 0.00 0.00 59.98 59.07 1aj3 h ARG 105 Cb 0.07 0.08 -0.03 0.00 -1.39 0.00 0.00 29.97 28.70 1aj3 h ARG 105 CO -0.11 -0.24 0.34 0.78 2.80 0.00 0.00 179.97 183.54 1aj3 h GLY 106 N -0.37 0.95 1.00 2.80 0.00 -1.05 -3.49 103.07 102.91 1aj3 h GLY 106 Ca 0.12 -0.42 0.00 0.00 0.00 0.00 0.00 47.33 47.03 1aj3 h GLY 106 CO -0.45 0.40 0.00 -1.06 0.00 0.00 0.00 176.54 175.43