#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 0.92 -0.65 -0.41 7.50 -2.01 -2.45 115.11 118.01 1aj3 h GLN 11 Ca 0.00 -0.06 0.09 0.00 0.50 0.00 0.00 58.65 59.18 1aj3 h GLN 11 Cb 0.00 -0.21 -0.07 0.00 0.05 0.00 0.00 27.48 27.25 1aj3 h GLN 11 CO 0.00 0.61 0.30 0.35 -1.50 0.00 0.00 178.83 178.58 1aj3 h PHE 12 N 0.95 0.53 -0.45 2.96 3.57 -1.98 -0.33 116.94 122.18 1aj3 h PHE 12 Ca 0.28 0.03 0.09 0.00 3.53 0.00 0.00 57.97 61.90 1aj3 h PHE 12 Cb -0.04 -0.14 -0.09 0.00 2.79 0.00 0.00 35.95 38.46 1aj3 h PHE 12 CO -0.03 0.18 -0.21 0.35 -2.23 0.00 0.00 178.31 176.37 1aj3 h PHE 13 N 0.52 -0.54 0.27 0.41 3.04 -1.88 0.49 116.94 119.25 1aj3 h PHE 13 Ca 0.32 0.05 -0.01 0.00 3.98 0.00 0.00 57.97 62.31 1aj3 h PHE 13 Cb 0.34 0.31 0.00 0.00 2.56 0.00 0.00 35.95 39.16 1aj3 h PHE 13 CO -0.13 -0.30 -0.14 -0.09 -2.02 0.00 0.00 178.31 175.64 1aj3 h ARG 14 N -0.12 -0.36 -0.76 1.11 1.12 -1.29 -2.28 114.38 111.80 1aj3 h ARG 14 Ca 0.21 0.02 0.16 0.00 -1.11 0.00 0.00 59.98 59.26 1aj3 h ARG 14 Cb 0.45 0.08 -0.10 0.00 -0.01 0.00 0.00 29.97 30.39 1aj3 h ARG 14 CO -0.53 -0.24 0.26 -0.44 -3.11 0.00 0.00 179.97 175.91 1aj3 h ASP 15 N -0.38 0.18 0.41 -3.80 5.19 0.04 0.84 116.42 118.90 1aj3 h ASP 15 Ca -0.04 0.13 -0.01 0.00 -0.62 0.00 0.00 57.03 56.50 1aj3 h ASP 15 Cb 0.29 0.13 -0.03 0.00 0.18 0.00 0.00 39.33 39.91 1aj3 h ASP 15 CO 0.06 0.04 -0.46 -0.03 -3.12 0.00 0.00 179.24 175.73 1aj3 h MET 16 N 0.37 -0.86 -0.48 3.56 4.05 0.33 0.19 114.93 122.09 1aj3 h MET 16 Ca 0.43 0.06 0.05 0.00 -0.28 0.00 0.00 59.70 59.95 1aj3 h MET 16 Cb 0.70 0.20 -0.05 0.00 -0.80 0.00 0.00 31.60 31.65 1aj3 h MET 16 CO -0.46 -0.57 0.22 -0.44 0.23 0.00 0.00 176.91 175.89 1aj3 h ASP 17 N -0.89 0.30 -0.83 1.39 5.19 -0.84 0.57 116.42 121.30 1aj3 h ASP 17 Ca -0.04 0.04 0.10 0.00 -0.62 0.00 0.00 57.03 56.51 1aj3 h ASP 17 Cb 0.80 -0.01 -0.08 0.00 0.18 0.00 0.00 39.33 40.22 1aj3 h ASP 17 CO -0.09 0.21 0.47 -0.78 -3.12 0.00 0.00 179.24 175.93 1aj3 h ASP 18 N 0.44 0.67 0.61 6.45 3.58 -0.48 0.56 116.42 128.25 1aj3 h ASP 18 Ca 0.22 0.05 -0.03 0.00 0.42 0.00 0.00 57.03 57.69 1aj3 h ASP 18 Cb 0.16 -0.07 0.01 0.00 1.72 0.00 0.00 39.33 41.14 1aj3 h ASP 18 CO -0.17 0.37 -0.30 -0.08 -2.88 0.00 0.00 179.24 176.18 1aj3 h GLU 19 N 0.78 -0.80 -1.09 0.28 4.81 0.44 -1.89 114.58 117.11 1aj3 h GLU 19 Ca 0.41 0.05 0.31 0.00 -0.13 0.00 0.00 59.36 60.00 1aj3 h GLU 19 Cb 0.40 0.18 -0.11 0.00 0.63 0.00 0.00 28.75 29.85 1aj3 h GLU 19 CO -0.26 -0.53 0.68 1.49 -0.73 0.00 0.00 179.01 179.66 1aj3 h GLU 20 N -1.00 0.33 -0.02 1.92 4.22 -0.62 0.42 114.58 119.81 1aj3 h GLU 20 Ca -0.08 -0.02 0.02 0.00 0.08 0.00 0.00 59.36 59.36 1aj3 h GLU 20 Cb 0.63 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.78 1aj3 h GLU 20 CO 0.14 0.22 -0.10 0.66 -2.18 0.00 0.00 179.01 177.75 1aj3 h SER 21 N 0.34 -0.29 -0.73 1.04 4.64 0.41 -2.02 113.55 116.93 1aj3 h SER 21 Ca 0.68 0.05 0.16 0.00 -0.47 0.00 0.00 61.79 62.20 1aj3 h SER 21 Cb 1.74 0.13 -0.11 0.00 -0.31 0.00 0.00 62.40 63.85 1aj3 h SER 21 CO -0.40 -0.14 0.19 -0.25 -0.87 0.00 0.00 176.83 175.36 1aj3 h TRP 22 N -0.16 0.30 -0.47 4.77 7.01 0.65 -0.88 115.95 127.17 1aj3 h TRP 22 Ca 0.05 0.04 0.08 0.00 2.11 0.00 0.00 58.89 61.17 1aj3 h TRP 22 Cb 0.22 -0.02 -0.10 0.00 -2.10 0.00 0.00 29.16 27.16 1aj3 h TRP 22 CO -0.17 -0.07 -0.41 0.97 -2.79 0.00 0.00 178.44 175.97 1aj3 h ILE 23 N 0.29 0.13 -0.79 2.65 -0.00 -1.00 0.21 117.51 118.99 1aj3 h ILE 23 Ca 0.41 0.00 0.04 0.00 -0.00 0.00 0.00 64.86 65.31 1aj3 h ILE 23 Cb 0.69 0.13 -0.05 0.00 -0.00 0.00 0.00 36.82 37.59 1aj3 h ILE 23 CO -0.49 0.00 0.50 0.11 -0.00 0.00 0.00 178.15 178.26 1aj3 h LYS 24 N -0.27 0.92 -0.85 2.19 1.57 -1.07 -2.05 116.57 117.02 1aj3 h LYS 24 Ca 0.16 -0.06 0.03 0.00 -1.87 0.00 0.00 60.65 58.92 1aj3 h LYS 24 Cb 0.57 -0.21 -0.05 0.00 0.08 0.00 0.00 32.23 32.62 1aj3 h LYS 24 CO -0.61 0.61 0.55 1.49 -0.57 0.00 0.00 179.45 180.92 1aj3 h GLU 25 N 0.95 1.04 0.17 3.15 4.57 0.06 -1.51 114.58 123.01 1aj3 h GLU 25 Ca 0.33 -0.06 -0.01 0.00 -1.18 0.00 0.00 59.36 58.44 1aj3 h GLU 25 Cb 0.06 -0.23 0.00 0.00 -0.16 0.00 0.00 28.75 28.42 1aj3 h GLU 25 CO -0.13 0.69 -0.08 -0.22 -1.18 0.00 0.00 179.01 178.08 1aj3 h LYS 26 N 1.07 -0.22 -0.79 1.92 1.63 -0.03 0.25 116.57 120.39 1aj3 h LYS 26 Ca 0.34 0.02 0.14 0.00 -0.85 0.00 0.00 60.65 60.29 1aj3 h LYS 26 Cb -0.01 0.05 -0.09 0.00 -0.60 0.00 0.00 32.23 31.58 1aj3 h LYS 26 CO -0.11 -0.00 0.36 -0.22 -3.45 0.00 0.00 179.45 176.03 1aj3 h LYS 27 N -0.42 0.51 -0.12 1.90 3.64 -1.14 0.17 116.57 121.11 1aj3 h LYS 27 Ca -0.02 -0.03 -0.15 0.00 -1.27 0.00 0.00 60.65 59.17 1aj3 h LYS 27 Cb 0.33 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.02 1aj3 h LYS 27 CO 0.04 0.34 -0.58 1.25 -2.27 0.00 0.00 179.45 178.22 1aj3 h LEU 28 N 0.53 0.42 -0.94 5.20 5.85 -1.11 -3.05 115.31 122.21 1aj3 h LEU 28 Ca 0.43 -0.23 -0.08 0.00 0.84 0.00 0.00 57.88 58.85 1aj3 h LEU 28 Cb 0.63 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.52 1aj3 h LEU 28 CO -0.38 0.91 -0.04 0.25 -0.34 0.00 0.00 178.44 178.84 1aj3 h LEU 29 N 0.28 0.70 -0.01 2.25 5.85 0.18 -3.03 115.31 121.54 1aj3 h LEU 29 Ca -0.00 -0.18 0.00 0.00 0.84 0.00 0.00 57.88 58.54 1aj3 h LEU 29 Cb 1.10 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 41.94 1aj3 h LEU 29 CO 0.10 0.80 -0.01 0.58 -0.34 0.00 0.00 178.44 179.56 1aj3 h VAL 30 N 0.67 0.96 -0.96 1.05 2.07 -0.68 0.98 116.25 120.36 1aj3 h VAL 30 Ca 0.13 0.00 0.21 0.00 0.82 0.00 0.00 66.70 67.86 1aj3 h VAL 30 Cb 0.48 0.96 -0.08 0.00 -1.52 0.00 0.00 31.29 31.13 1aj3 h VAL 30 CO 0.02 0.00 0.62 0.28 0.02 0.00 0.00 177.57 178.51 1aj3 h SER 31 N -0.02 0.51 0.00 0.57 0.02 -1.51 -0.46 113.55 112.65 1aj3 h SER 31 Ca 0.01 0.06 -0.02 0.00 -0.84 0.00 0.00 61.79 61.01 1aj3 h SER 31 Cb 0.03 -0.03 -0.00 0.00 0.14 0.00 0.00 62.40 62.54 1aj3 h SER 31 CO -0.02 0.18 -0.10 0.28 -1.14 0.00 0.00 176.83 176.03 1aj3 h SER 32 N 0.50 0.00 -0.86 3.07 0.02 -1.38 -3.35 113.55 111.55 1aj3 h SER 32 Ca 0.52 -0.63 0.14 0.00 -0.84 0.00 0.00 61.79 60.99 1aj3 h SER 32 Cb 1.17 0.00 -0.07 0.00 0.14 0.00 0.00 62.40 63.64 1aj3 h SER 32 CO -0.25 0.87 0.56 1.05 -1.14 0.00 0.00 176.83 177.92 1aj3 h GLU 33 N -1.00 0.63 -6.45 3.45 4.11 -0.52 -3.40 114.58 111.39 1aj3 h GLU 33 Ca -0.02 -0.04 -0.54 0.00 0.07 0.00 0.00 59.36 58.83 1aj3 h GLU 33 Cb 0.70 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.81 1aj3 h GLU 33 CO -0.01 0.42 0.61 0.16 0.07 0.00 0.00 179.01 180.25 1aj3 s ASP 34 N -5.83 7.04 -0.04 3.06 1.47 -0.21 -4.89 116.67 117.27 1aj3 s ASP 34 Ca -0.10 2.01 -0.30 0.00 1.18 0.00 0.00 52.55 55.35 1aj3 s ASP 34 Cb 0.22 -2.57 0.11 0.00 -0.34 0.00 0.00 42.92 40.33 1aj3 s ASP 34 CO 0.78 -0.52 1.32 -0.72 0.68 0.00 0.00 175.17 176.72 1aj3 s TYR 35 N 1.33 0.01 0.20 2.11 1.13 -1.26 -4.93 117.35 115.94 1aj3 s TYR 35 Ca 0.59 -0.09 0.02 0.00 -1.41 0.00 0.00 57.07 56.18 1aj3 s TYR 35 Cb -0.29 0.54 -0.05 0.00 -1.10 0.00 0.00 41.96 41.06 1aj3 s TYR 35 CO 0.28 -0.19 0.02 0.20 -2.51 0.00 0.00 175.55 173.35 1aj3 s GLY 36 N -3.59 1.41 -0.43 5.49 0.00 -1.26 -4.71 107.32 104.22 1aj3 s GLY 36 Ca 0.25 -1.69 0.06 0.00 0.00 0.00 0.00 44.72 43.34 1aj3 s GLY 36 CO -0.02 -1.57 0.55 -1.60 0.00 0.00 0.00 173.10 170.45 1aj3 s ARG 37 N -3.93 0.86 0.00 2.90 6.06 -1.26 -5.04 118.95 118.54 1aj3 s ARG 37 Ca 0.28 -0.96 0.00 0.00 -2.50 0.00 0.00 55.73 52.55 1aj3 s ARG 37 Cb 0.06 -0.41 0.00 0.00 0.06 0.00 0.00 34.95 34.67 1aj3 s ARG 37 CO 0.07 -1.27 0.00 -0.40 -2.50 0.00 0.00 175.30 171.21 1aj3 n ASP 38 N 3.67 0.00 -0.18 -2.12 5.68 -1.26 0.70 116.55 123.03 1aj3 n ASP 38 Ca 0.16 0.00 0.09 0.00 -0.50 0.00 0.00 54.79 54.54 1aj3 n ASP 38 Cb 0.52 0.00 0.17 0.00 -1.14 0.00 0.00 41.12 40.67 1aj3 n ASP 38 CO 0.00 0.00 0.00 0.18 -1.33 0.00 0.00 177.20 176.05 1aj3 n LEU 39 N -1.27 -0.04 -2.96 -2.12 4.32 -1.26 -1.29 117.00 112.38 1aj3 n LEU 39 Ca 0.00 0.90 -0.14 0.00 -0.02 0.00 0.00 56.01 56.75 1aj3 n LEU 39 Cb 0.00 -0.34 -0.00 0.00 -1.62 0.00 0.00 43.42 41.46 1aj3 n LEU 39 CO 0.00 -0.92 -0.17 0.41 -1.22 0.00 0.00 177.39 175.50 1aj3 n THR 40 N -4.60 0.30 0.35 -5.08 -1.04 0.22 -4.99 114.28 99.44 1aj3 n THR 40 Ca 0.13 -3.88 -0.17 0.00 -2.04 0.00 0.00 64.05 58.09 1aj3 n THR 40 Cb 0.43 0.16 -0.09 0.00 -1.82 0.00 0.00 70.33 69.01 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 2.99 -1.23 0.28 3.41 0.00 0.76 0.12 103.07 109.39 1aj3 h GLY 41 Ca 0.01 0.52 0.02 0.00 0.00 0.00 0.00 47.33 47.88 1aj3 h GLY 41 CO 0.49 -0.40 -0.44 -0.39 0.00 0.00 0.00 176.54 175.79 1aj3 h VAL 42 N -1.03 0.13 -0.81 4.60 -1.51 -1.87 0.16 116.25 115.92 1aj3 h VAL 42 Ca -0.08 0.00 0.05 0.00 -1.23 0.00 0.00 66.70 65.44 1aj3 h VAL 42 Cb 0.84 0.13 -0.06 0.00 -2.13 0.00 0.00 31.29 30.07 1aj3 h VAL 42 CO 0.05 0.00 0.50 1.56 -1.23 0.00 0.00 177.57 178.45 1aj3 h GLN 43 N -0.70 0.90 -0.41 5.19 7.50 -1.97 -0.22 115.11 125.41 1aj3 h GLN 43 Ca 0.01 -0.05 0.02 0.00 0.50 0.00 0.00 58.65 59.12 1aj3 h GLN 43 Cb 0.71 -0.20 -0.03 0.00 0.05 0.00 0.00 27.48 28.01 1aj3 h GLN 43 CO -0.23 0.60 0.24 -0.97 -1.50 0.00 0.00 178.83 176.97 1aj3 h ASN 44 N 0.93 0.40 0.05 1.46 -1.24 -0.21 -0.01 115.58 116.96 1aj3 h ASN 44 Ca 0.35 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.36 1aj3 h ASN 44 Cb 0.13 -0.08 0.00 0.00 0.73 0.00 0.00 38.32 39.10 1aj3 h ASN 44 CO -0.16 0.29 -0.02 -0.07 -1.29 0.00 0.00 177.43 176.18 1aj3 h LEU 45 N 0.50 -0.06 -1.49 0.34 3.38 -0.01 -2.13 115.31 115.84 1aj3 h LEU 45 Ca 0.16 -0.07 0.11 0.00 0.09 0.00 0.00 57.88 58.17 1aj3 h LEU 45 Cb -0.00 0.01 -0.05 0.00 0.09 0.00 0.00 40.66 40.71 1aj3 h LEU 45 CO -0.07 0.03 0.48 -0.09 0.09 0.00 0.00 178.44 178.88 1aj3 h ARG 46 N -0.14 0.54 -0.37 1.13 9.65 -0.82 -0.45 114.38 123.93 1aj3 h ARG 46 Ca -0.01 -0.03 -0.00 0.00 -1.10 0.00 0.00 59.98 58.84 1aj3 h ARG 46 Cb 0.12 -0.12 -0.02 0.00 -1.39 0.00 0.00 29.97 28.56 1aj3 h ARG 46 CO 0.01 0.36 0.22 -0.22 2.80 0.00 0.00 179.97 183.14 1aj3 h LYS 47 N 0.56 0.50 0.02 0.20 3.64 -0.38 0.49 116.57 121.59 1aj3 h LYS 47 Ca 0.34 -0.05 0.02 0.00 -1.27 0.00 0.00 60.65 59.69 1aj3 h LYS 47 Cb 0.56 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 32.25 1aj3 h LYS 47 CO -0.12 0.38 -0.11 0.87 -2.27 0.00 0.00 179.45 178.20 1aj3 h LYS 48 N 0.48 -0.19 -0.50 1.90 1.57 -0.51 -2.22 116.57 117.10 1aj3 h LYS 48 Ca 0.13 0.01 0.09 0.00 -1.87 0.00 0.00 60.65 59.02 1aj3 h LYS 48 Cb 0.01 0.04 -0.08 0.00 0.08 0.00 0.00 32.23 32.29 1aj3 h LYS 48 CO -0.02 -0.13 0.04 0.45 -0.57 0.00 0.00 179.45 179.22 1aj3 h HIS 49 N -0.20 0.04 -0.74 -1.35 3.86 -1.01 -0.76 115.15 115.00 1aj3 h HIS 49 Ca 0.04 0.03 0.17 0.00 -1.16 0.00 0.00 60.37 59.45 1aj3 h HIS 49 Cb 0.24 0.06 -0.12 0.00 1.06 0.00 0.00 27.41 28.65 1aj3 h HIS 49 CO -0.16 -0.08 0.10 0.87 0.86 0.00 0.00 177.93 179.52 1aj3 h LYS 50 N 0.16 0.18 -0.77 2.45 6.56 -0.31 0.40 116.57 125.24 1aj3 h LYS 50 Ca 0.25 -0.01 -0.05 0.00 -1.06 0.00 0.00 60.65 59.78 1aj3 h LYS 50 Cb 0.37 -0.04 -0.03 0.00 -0.57 0.00 0.00 32.23 31.96 1aj3 h LYS 50 CO -0.39 0.12 0.28 -0.09 -2.06 0.00 0.00 179.45 177.31 1aj3 h ARG 51 N 0.19 1.17 -0.11 3.15 1.12 -0.76 -2.63 114.38 116.50 1aj3 h ARG 51 Ca 0.42 -0.23 0.01 0.00 -1.11 0.00 0.00 59.98 59.06 1aj3 h ARG 51 Cb 0.74 -0.18 -0.01 0.00 -0.01 0.00 0.00 29.97 30.51 1aj3 h ARG 51 CO -0.58 0.97 0.05 1.25 -3.11 0.00 0.00 179.97 178.55 1aj3 h LEU 52 N 1.13 0.07 -0.44 3.80 5.85 0.61 -1.89 115.31 124.45 1aj3 h LEU 52 Ca 0.25 0.01 0.09 0.00 0.84 0.00 0.00 57.88 59.07 1aj3 h LEU 52 Cb 0.26 -0.01 -0.09 0.00 0.37 0.00 0.00 40.66 41.20 1aj3 h LEU 52 CO -0.01 0.06 -0.16 -0.33 -0.34 0.00 0.00 178.44 177.66 1aj3 h GLU 53 N 0.11 -0.06 -0.22 1.25 4.39 -0.43 0.26 114.58 119.89 1aj3 h GLU 53 Ca 0.05 0.00 0.05 0.00 0.34 0.00 0.00 59.36 59.80 1aj3 h GLU 53 Cb 0.01 0.01 -0.06 0.00 -0.10 0.00 0.00 28.75 28.62 1aj3 h GLU 53 CO -0.04 -0.04 -0.16 0.00 -1.16 0.00 0.00 179.01 177.62 1aj3 h ALA 54 N 1.31 -0.00 -0.26 3.43 0.00 -1.14 -1.44 119.26 121.17 1aj3 h ALA 54 Ca 0.21 0.08 0.06 0.00 0.00 0.00 0.00 54.91 55.26 1aj3 h ALA 54 Cb 0.39 0.35 -0.06 0.00 0.00 0.00 0.00 17.79 18.46 1aj3 h ALA 54 CO -0.48 -0.58 -0.13 1.49 0.00 0.00 0.00 179.25 179.54 1aj3 h GLU 55 N -0.16 -0.10 -0.99 0.00 4.81 -0.38 -1.40 114.58 116.36 1aj3 h GLU 55 Ca 0.12 0.01 0.29 0.00 -0.13 0.00 0.00 59.36 59.66 1aj3 h GLU 55 Cb 0.34 0.02 -0.18 0.00 0.63 0.00 0.00 28.75 29.56 1aj3 h GLU 55 CO -0.31 -0.06 0.09 -0.11 -0.73 0.00 0.00 179.01 177.89 1aj3 n LEU 56 N -5.30 -0.05 -0.17 1.64 0.00 0.78 0.97 117.00 114.87 1aj3 n LEU 56 Ca -0.01 1.68 -0.10 0.00 0.00 0.00 0.00 56.01 57.59 1aj3 n LEU 56 Cb 0.22 -0.64 0.00 0.00 0.00 0.00 0.00 43.42 43.00 1aj3 n LEU 56 CO 0.18 -1.73 0.78 0.00 0.00 0.00 0.00 177.39 176.63 1aj3 h ALA 57 N 1.99 0.66 -0.04 1.96 0.00 -0.87 -2.77 119.26 120.20 1aj3 h ALA 57 Ca 0.64 -0.30 0.01 0.00 0.00 0.00 0.00 54.91 55.26 1aj3 h ALA 57 Cb 1.38 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.99 1aj3 h ALA 57 CO -0.91 0.50 0.25 0.00 0.00 0.00 0.00 179.25 179.08 1aj3 h ALA 58 N 0.92 1.33 -0.09 0.00 0.00 0.95 -0.99 119.26 121.39 1aj3 h ALA 58 Ca 0.14 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.01 1aj3 h ALA 58 Cb 0.55 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 1aj3 h ALA 58 CO 0.03 -0.26 -0.09 0.45 0.00 0.00 0.00 179.25 179.38 1aj3 h HIS 59 N 0.00 0.13 0.59 0.00 -0.00 -1.17 -2.39 115.15 112.31 1aj3 h HIS 59 Ca 0.02 -0.01 -0.03 0.00 -0.00 0.00 0.00 60.37 60.35 1aj3 h HIS 59 Cb 0.51 -0.04 0.01 0.00 -0.00 0.00 0.00 27.41 27.89 1aj3 h HIS 59 CO 0.00 0.22 -0.28 0.93 -0.00 0.00 0.00 177.93 178.80 1aj3 h GLU 60 N 0.12 -0.76 -0.92 2.45 3.07 -1.36 0.22 114.58 117.40 1aj3 h GLU 60 Ca 0.03 0.05 0.08 0.00 -0.50 0.00 0.00 59.36 59.02 1aj3 h GLU 60 Cb 0.24 0.17 -0.07 0.00 -0.84 0.00 0.00 28.75 28.26 1aj3 h GLU 60 CO 0.01 -0.51 0.57 -1.35 -1.40 0.00 0.00 179.01 176.34 1aj3 h PRO 61 N -0.97 0.97 0.15 2.33 0.11 -1.72 0.40 132.00 133.27 1aj3 h PRO 61 Ca -0.08 -0.06 -0.01 0.00 0.11 0.00 0.00 66.00 65.96 1aj3 h PRO 61 Cb 0.61 -0.22 0.00 0.00 0.11 0.00 0.00 31.00 31.50 1aj3 h PRO 61 CO 0.13 0.64 -0.07 0.00 -0.21 0.00 0.00 178.00 178.49 1aj3 h ALA 62 N 1.46 -0.20 0.05 -0.75 0.00 -1.45 -2.93 119.26 115.43 1aj3 h ALA 62 Ca 0.42 -0.21 -0.28 0.00 0.00 0.00 0.00 54.91 54.84 1aj3 h ALA 62 Cb 0.28 0.08 0.02 0.00 0.00 0.00 0.00 17.79 18.17 1aj3 h ALA 62 CO -0.21 -0.38 -1.12 0.82 0.00 0.00 0.00 179.25 178.37 1aj3 h ILE 63 N -0.66 1.29 -0.46 0.00 2.04 -0.47 -3.30 117.51 115.95 1aj3 h ILE 63 Ca -0.02 -2.35 0.06 0.00 1.00 0.00 0.00 64.86 63.55 1aj3 h ILE 63 Cb 0.49 2.50 -0.05 0.00 -0.74 0.00 0.00 36.82 39.02 1aj3 h ILE 63 CO 0.03 0.72 0.17 -0.61 0.00 0.00 0.00 178.15 178.47 1aj3 h GLN 64 N 0.34 0.34 -0.66 2.37 -0.00 -0.30 -1.86 115.11 115.34 1aj3 h GLN 64 Ca -0.15 -0.02 0.13 0.00 -0.00 0.00 0.00 58.65 58.61 1aj3 h GLN 64 Cb 1.77 -0.08 -0.12 0.00 0.00 0.00 0.00 27.48 29.05 1aj3 h GLN 64 CO 0.21 0.22 -0.17 0.78 0.00 0.00 0.00 178.83 179.88 1aj3 h GLY 65 N 0.35 0.47 0.58 2.39 0.00 -1.59 0.29 103.07 105.56 1aj3 h GLY 65 Ca 0.21 0.22 0.03 0.00 0.00 0.00 0.00 47.33 47.79 1aj3 h GLY 65 CO -0.21 -0.25 -0.15 -2.08 0.00 0.00 0.00 176.54 173.85 1aj3 h VAL 66 N -0.00 0.62 -0.26 4.60 2.07 -1.45 -0.24 116.25 121.58 1aj3 h VAL 66 Ca 0.31 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.90 1aj3 h VAL 66 Cb 0.48 0.62 -0.07 0.00 -1.52 0.00 0.00 31.29 30.80 1aj3 h VAL 66 CO -0.68 0.00 -0.21 0.25 0.02 0.00 0.00 177.57 176.95 1aj3 h LEU 67 N -0.24 -0.69 -0.42 2.57 5.85 -0.29 0.94 115.31 123.04 1aj3 h LEU 67 Ca 0.06 0.13 0.08 0.00 0.84 0.00 0.00 57.88 58.99 1aj3 h LEU 67 Cb 0.32 0.34 -0.07 0.00 0.37 0.00 0.00 40.66 41.62 1aj3 h LEU 67 CO -0.17 -0.25 -0.01 -0.78 -0.34 0.00 0.00 178.44 176.88 1aj3 h ASP 68 N -0.21 -0.20 -0.37 1.25 1.82 -0.03 -0.24 116.42 118.44 1aj3 h ASP 68 Ca 0.14 0.10 0.04 0.00 -0.39 0.00 0.00 57.03 56.92 1aj3 h ASP 68 Cb 0.42 0.18 -0.04 0.00 0.68 0.00 0.00 39.33 40.58 1aj3 h ASP 68 CO -0.38 -0.06 0.14 0.74 -1.61 0.00 0.00 179.24 178.06 1aj3 h THR 69 N 0.09 0.90 -0.97 2.25 2.02 -0.08 -1.73 112.91 115.39 1aj3 h THR 69 Ca 0.21 -0.10 0.08 0.00 0.77 0.00 0.00 66.41 67.36 1aj3 h THR 69 Cb 0.30 0.58 -0.07 0.00 -1.74 0.00 0.00 68.15 67.22 1aj3 h THR 69 CO -0.36 0.05 0.62 1.23 0.37 0.00 0.00 175.52 177.44 1aj3 h GLY 70 N 0.30 1.47 0.71 2.16 0.00 0.26 -0.63 103.07 107.34 1aj3 h GLY 70 Ca 0.17 -0.44 0.07 0.00 0.00 0.00 0.00 47.33 47.13 1aj3 h GLY 70 CO -0.16 0.28 0.61 0.50 0.00 0.00 0.00 176.54 177.76 1aj3 h LYS 71 N 1.07 1.07 -0.60 4.80 1.57 -0.18 -1.48 116.57 122.82 1aj3 h LYS 71 Ca 0.43 -0.06 0.06 0.00 -1.87 0.00 0.00 60.65 59.21 1aj3 h LYS 71 Cb 0.27 -0.24 -0.05 0.00 0.08 0.00 0.00 32.23 32.29 1aj3 h LYS 71 CO -0.19 0.71 0.31 0.87 -0.57 0.00 0.00 179.45 180.58 1aj3 h LYS 72 N 1.10 0.55 -0.34 3.15 1.79 -0.74 -1.08 116.57 121.01 1aj3 h LYS 72 Ca 0.42 -0.03 0.07 0.00 -2.18 0.00 0.00 60.65 58.93 1aj3 h LYS 72 Cb 0.19 -0.12 -0.08 0.00 -1.58 0.00 0.00 32.23 30.64 1aj3 h LYS 72 CO -0.18 0.37 -0.17 -0.07 -1.08 0.00 0.00 179.45 178.31 1aj3 h LEU 73 N 0.57 -0.59 -0.94 2.94 3.38 -1.04 0.08 115.31 119.72 1aj3 h LEU 73 Ca 0.27 0.13 0.04 0.00 0.09 0.00 0.00 57.88 58.42 1aj3 h LEU 73 Cb 0.20 0.32 -0.06 0.00 0.09 0.00 0.00 40.66 41.21 1aj3 h LEU 73 CO -0.19 -0.21 0.61 0.28 0.09 0.00 0.00 178.44 179.02 1aj3 h SER 74 N -0.12 1.00 -0.78 -0.43 0.02 -1.20 0.10 113.55 112.14 1aj3 h SER 74 Ca 0.17 -0.01 0.07 0.00 -0.84 0.00 0.00 61.79 61.18 1aj3 h SER 74 Cb 0.39 -0.22 -0.05 0.00 0.14 0.00 0.00 62.40 62.65 1aj3 h SER 74 CO -0.42 0.68 0.51 0.44 -1.14 0.00 0.00 176.83 176.91 1aj3 h ASP 75 N 1.17 0.74 0.66 3.07 3.32 0.23 -2.38 116.42 123.22 1aj3 h ASP 75 Ca 0.38 0.00 -0.27 0.00 0.02 0.00 0.00 57.03 57.16 1aj3 h ASP 75 Cb 0.03 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 39.40 1aj3 h ASP 75 CO -0.13 0.47 -1.35 0.44 -1.72 0.00 0.00 179.24 176.96 1aj3 h ASP 76 N 0.84 0.21 -3.01 6.45 5.19 -0.27 -3.45 116.42 122.37 1aj3 h ASP 76 Ca 0.34 -0.27 -0.23 0.00 -0.62 0.00 0.00 57.03 56.25 1aj3 h ASP 76 Cb 0.25 -0.07 -0.33 0.00 0.18 0.00 0.00 39.33 39.36 1aj3 h ASP 76 CO -0.12 1.22 -0.55 0.54 -3.12 0.00 0.00 179.24 177.21 1aj3 s ASN 77 N -6.77 0.33 -0.00 6.45 2.20 -0.07 -5.05 114.94 112.03 1aj3 s ASN 77 Ca -0.04 0.51 -0.25 0.00 -0.94 0.00 0.00 52.86 52.14 1aj3 s ASN 77 Cb 0.08 0.54 -0.18 0.00 -2.00 0.00 0.00 41.25 39.69 1aj3 s ASN 77 CO 0.84 -0.23 1.25 0.00 -2.94 0.00 0.00 177.10 176.02 1aj3 h THR 78 N 6.23 0.98 -2.00 0.54 1.03 -1.83 -3.36 112.91 114.50 1aj3 h THR 78 Ca -0.19 -0.80 -0.50 0.00 -0.01 0.00 0.00 66.41 64.91 1aj3 h THR 78 Cb 1.12 1.45 -0.03 0.00 -1.07 0.00 0.00 68.15 69.63 1aj3 h THR 78 CO 0.18 0.18 1.40 -0.51 -0.01 0.00 0.00 175.52 176.76 1aj3 s ILE 79 N -4.50 3.31 0.00 0.00 -1.16 -1.26 -2.65 121.20 114.94 1aj3 s ILE 79 Ca -0.15 0.20 0.00 0.00 -0.51 0.00 0.00 60.65 60.20 1aj3 s ILE 79 Cb 0.02 -3.73 0.00 0.00 0.61 0.00 0.00 42.46 39.36 1aj3 s ILE 79 CO 0.59 -0.68 0.00 0.61 -2.81 0.00 0.00 174.94 172.65 1aj3 n GLY 80 N 5.72 3.54 0.33 1.50 0.00 -1.26 -4.98 105.19 110.03 1aj3 n GLY 80 Ca 0.24 -0.51 0.15 0.00 0.00 0.00 0.00 46.02 45.90 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 0.48 -0.12 1.61 2.10 -1.70 -0.69 116.57 118.26 1aj3 h LYS 81 Ca 0.00 -0.03 0.05 0.00 -2.00 0.00 0.00 60.65 58.67 1aj3 h LYS 81 Cb 0.00 -0.11 -0.06 0.00 -0.90 0.00 0.00 32.23 31.16 1aj3 h LYS 81 CO 0.00 0.32 -0.35 0.93 -2.00 0.00 0.00 179.45 178.35 1aj3 h GLU 82 N 0.49 -0.42 -0.42 0.07 3.07 -1.94 0.18 114.58 115.61 1aj3 h GLU 82 Ca 0.60 0.03 0.05 0.00 -0.50 0.00 0.00 59.36 59.54 1aj3 h GLU 82 Cb 1.13 0.09 -0.05 0.00 -0.84 0.00 0.00 28.75 29.08 1aj3 h GLU 82 CO -0.50 -0.28 0.14 1.49 -1.40 0.00 0.00 179.01 178.46 1aj3 h GLU 83 N -0.43 0.29 -0.44 2.33 4.22 -1.56 -1.87 114.58 117.11 1aj3 h GLU 83 Ca 0.09 -0.02 0.09 0.00 0.08 0.00 0.00 59.36 59.60 1aj3 h GLU 83 Cb 0.57 -0.06 -0.08 0.00 0.50 0.00 0.00 28.75 29.68 1aj3 h GLU 83 CO -0.36 0.19 -0.03 0.82 -2.18 0.00 0.00 179.01 177.45 1aj3 h ILE 84 N 0.30 0.63 -0.54 2.32 2.04 -0.59 -0.95 117.51 120.72 1aj3 h ILE 84 Ca 0.20 -0.03 0.09 0.00 1.00 0.00 0.00 64.86 66.12 1aj3 h ILE 84 Cb 0.19 0.55 -0.07 0.00 -0.74 0.00 0.00 36.82 36.75 1aj3 h ILE 84 CO -0.21 0.01 0.12 1.56 0.00 0.00 0.00 178.15 179.64 1aj3 h GLN 85 N 0.07 0.26 -0.26 2.37 7.50 0.09 0.13 115.11 125.26 1aj3 h GLN 85 Ca 0.22 -0.02 0.04 0.00 0.50 0.00 0.00 58.65 59.40 1aj3 h GLN 85 Cb 0.33 -0.06 -0.04 0.00 0.05 0.00 0.00 27.48 27.76 1aj3 h GLN 85 CO -0.39 0.17 0.01 1.96 -1.50 0.00 0.00 178.83 179.07 1aj3 h GLN 86 N 0.27 0.09 0.01 1.46 4.20 -0.60 0.78 115.11 121.32 1aj3 h GLN 86 Ca 0.27 -0.01 0.01 0.00 0.06 0.00 0.00 58.65 58.99 1aj3 h GLN 86 Cb 0.37 -0.02 -0.02 0.00 0.30 0.00 0.00 27.48 28.11 1aj3 h GLN 86 CO -0.34 0.06 -0.10 0.00 -0.67 0.00 0.00 178.83 177.78 1aj3 h ARG 87 N 0.09 -0.17 -0.90 1.46 2.47 -0.19 -2.00 114.38 115.14 1aj3 h ARG 87 Ca 0.13 0.01 0.12 0.00 -1.26 0.00 0.00 59.98 58.97 1aj3 h ARG 87 Cb 0.16 0.04 -0.08 0.00 -1.65 0.00 0.00 29.97 28.43 1aj3 h ARG 87 CO -0.20 -0.11 0.53 1.25 0.56 0.00 0.00 179.97 182.00 1aj3 h LEU 88 N -0.17 0.75 -1.32 3.04 5.85 -0.37 0.92 115.31 124.00 1aj3 h LEU 88 Ca 0.03 0.06 0.09 0.00 0.84 0.00 0.00 57.88 58.90 1aj3 h LEU 88 Cb 0.21 -0.09 -0.06 0.00 0.37 0.00 0.00 40.66 41.10 1aj3 h LEU 88 CO -0.09 0.39 0.53 0.00 -0.34 0.00 0.00 178.44 178.93 1aj3 h ALA 89 N 1.51 1.74 -0.35 1.25 0.00 -0.14 -0.99 119.26 122.28 1aj3 h ALA 89 Ca 0.45 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.32 1aj3 h ALA 89 Cb 0.48 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1aj3 h ALA 89 CO -0.28 0.10 0.10 0.37 0.00 0.00 0.00 179.25 179.54 1aj3 h GLN 90 N 0.76 0.56 -0.34 0.00 4.15 -0.30 -1.94 115.11 118.00 1aj3 h GLN 90 Ca 0.37 -0.13 0.01 0.00 0.77 0.00 0.00 58.65 59.67 1aj3 h GLN 90 Cb 0.43 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 28.03 1aj3 h GLN 90 CO -0.14 0.60 0.22 0.35 -1.93 0.00 0.00 178.83 177.92 1aj3 h PHE 91 N 0.42 0.41 -0.63 3.99 3.04 -0.81 -2.35 116.94 121.01 1aj3 h PHE 91 Ca 0.11 0.01 0.03 0.00 3.98 0.00 0.00 57.97 62.11 1aj3 h PHE 91 Cb 0.28 -0.14 -0.04 0.00 2.56 0.00 0.00 35.95 38.61 1aj3 h PHE 91 CO 0.01 0.26 0.38 -0.24 -2.02 0.00 0.00 178.31 176.70 1aj3 h VAL 92 N 0.45 1.06 -0.31 1.41 3.04 -1.12 -2.04 116.25 118.73 1aj3 h VAL 92 Ca 0.13 -0.26 0.07 0.00 -1.01 0.00 0.00 66.70 65.63 1aj3 h VAL 92 Cb -0.04 0.25 -0.07 0.00 -2.01 0.00 0.00 31.29 29.42 1aj3 h VAL 92 CO -0.04 0.14 -0.17 -0.78 -1.01 0.00 0.00 177.57 175.71 1aj3 h ASP 93 N 0.75 -0.56 -0.05 3.17 1.82 -0.95 0.33 116.42 120.93 1aj3 h ASP 93 Ca 0.26 0.13 0.03 0.00 -0.39 0.00 0.00 57.03 57.06 1aj3 h ASP 93 Cb 0.05 0.30 -0.06 0.00 0.68 0.00 0.00 39.33 40.30 1aj3 h ASP 93 CO -0.11 -0.20 -0.45 0.45 -1.61 0.00 0.00 179.24 177.31 1aj3 h HIS 94 N -0.13 -1.29 -0.75 0.28 3.86 -0.88 -1.06 115.15 115.18 1aj3 h HIS 94 Ca 0.16 0.05 0.15 0.00 -1.16 0.00 0.00 60.37 59.57 1aj3 h HIS 94 Cb 0.37 0.57 -0.10 0.00 1.06 0.00 0.00 27.41 29.31 1aj3 h HIS 94 CO -0.37 -0.51 0.26 2.35 0.86 0.00 0.00 177.93 180.52 1aj3 h TRP 95 N -0.57 0.43 -0.48 2.45 7.01 -0.70 -0.59 115.95 123.49 1aj3 h TRP 95 Ca 0.05 0.04 0.10 0.00 2.11 0.00 0.00 58.89 61.18 1aj3 h TRP 95 Cb 0.66 -0.07 -0.09 0.00 -2.10 0.00 0.00 29.16 27.56 1aj3 h TRP 95 CO -0.47 0.00 -0.11 0.87 -2.79 0.00 0.00 178.44 175.94 1aj3 h LYS 96 N 0.37 0.01 -0.42 2.65 1.57 0.33 0.29 116.57 121.37 1aj3 h LYS 96 Ca 0.42 -0.00 0.08 0.00 -1.87 0.00 0.00 60.65 59.28 1aj3 h LYS 96 Cb 0.68 -0.00 -0.07 0.00 0.08 0.00 0.00 32.23 32.91 1aj3 h LYS 96 CO -0.45 0.01 -0.06 1.49 -0.57 0.00 0.00 179.45 179.87 1aj3 h GLU 97 N 0.01 0.05 -0.46 3.15 4.57 -0.49 -0.06 114.58 121.34 1aj3 h GLU 97 Ca 0.23 -0.00 0.05 0.00 -1.18 0.00 0.00 59.36 58.46 1aj3 h GLU 97 Cb 0.36 -0.01 -0.05 0.00 -0.16 0.00 0.00 28.75 28.89 1aj3 h GLU 97 CO -0.49 0.03 0.20 1.25 -1.18 0.00 0.00 179.01 178.82 1aj3 h LEU 98 N 0.05 0.25 -0.44 1.64 7.12 -0.83 -1.15 115.31 121.94 1aj3 h LEU 98 Ca 0.20 0.04 0.05 0.00 0.13 0.00 0.00 57.88 58.30 1aj3 h LEU 98 Cb 0.30 0.00 -0.05 0.00 -0.53 0.00 0.00 40.66 40.39 1aj3 h LEU 98 CO -0.39 0.18 0.17 0.50 -0.13 0.00 0.00 178.44 178.77 1aj3 h LYS 99 N 0.40 0.34 0.11 1.25 1.63 0.16 -0.55 116.57 119.91 1aj3 h LYS 99 Ca 0.21 -0.02 0.02 0.00 -0.85 0.00 0.00 60.65 60.01 1aj3 h LYS 99 Cb 0.17 -0.08 -0.04 0.00 -0.60 0.00 0.00 32.23 31.68 1aj3 h LYS 99 CO -0.18 0.22 -0.33 0.37 -3.45 0.00 0.00 179.45 176.08 1aj3 h GLN 100 N 0.35 -0.53 -0.53 1.90 -0.00 -0.32 0.15 115.11 116.12 1aj3 h GLN 100 Ca 0.20 0.04 0.11 0.00 -0.00 0.00 0.00 58.65 58.99 1aj3 h GLN 100 Cb 0.18 0.12 -0.10 0.00 0.00 0.00 0.00 27.48 27.68 1aj3 h GLN 100 CO -0.19 -0.36 -0.15 1.25 0.00 0.00 0.00 178.83 179.39 1aj3 h LEU 101 N -0.55 -0.53 -0.50 -2.39 5.85 -0.74 0.54 115.31 116.98 1aj3 h LEU 101 Ca 0.03 0.16 0.09 0.00 0.84 0.00 0.00 57.88 59.00 1aj3 h LEU 101 Cb 0.59 0.34 -0.07 0.00 0.37 0.00 0.00 40.66 41.89 1aj3 h LEU 101 CO -0.20 -0.19 0.07 0.00 -0.34 0.00 0.00 178.44 177.79 1aj3 h ALA 102 N 1.49 0.54 -0.59 1.25 0.00 -0.37 -0.32 119.26 121.26 1aj3 h ALA 102 Ca 0.25 0.12 0.10 0.00 0.00 0.00 0.00 54.91 55.39 1aj3 h ALA 102 Cb 0.40 0.18 -0.08 0.00 0.00 0.00 0.00 17.79 18.29 1aj3 h ALA 102 CO -0.55 -0.34 0.15 0.00 0.00 0.00 0.00 179.25 178.51 1aj3 h ALA 103 N 1.41 0.71 -0.84 0.00 0.00 0.11 0.27 119.26 120.91 1aj3 h ALA 103 Ca 0.25 0.11 0.04 0.00 0.00 0.00 0.00 54.91 55.32 1aj3 h ALA 103 Cb 0.36 0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 1aj3 h ALA 103 CO -0.36 -0.28 0.53 0.00 0.00 0.00 0.00 179.25 179.15 1aj3 h ALA 104 N 1.45 1.11 -1.00 0.00 0.00 0.04 -1.38 119.26 119.48 1aj3 h ALA 104 Ca 0.30 -0.03 0.21 0.00 0.00 0.00 0.00 54.91 55.39 1aj3 h ALA 104 Cb 0.43 -0.27 -0.11 0.00 0.00 0.00 0.00 17.79 17.83 1aj3 h ALA 104 CO -0.37 0.35 0.60 -0.09 0.00 0.00 0.00 179.25 179.74 1aj3 h ARG 105 N 1.03 0.68 -0.24 0.00 1.12 0.48 0.25 114.38 117.69 1aj3 h ARG 105 Ca 0.34 -0.04 -0.10 0.00 -1.11 0.00 0.00 59.98 59.07 1aj3 h ARG 105 Cb 0.04 -0.15 -0.01 0.00 -0.01 0.00 0.00 29.97 29.83 1aj3 h ARG 105 CO -0.13 0.45 -0.29 0.78 -3.11 0.00 0.00 179.97 177.67 1aj3 h GLY 106 N 0.70 0.52 1.00 2.80 0.00 -0.88 -3.52 103.07 103.70 1aj3 h GLY 106 Ca 0.60 -0.44 0.00 0.00 0.00 0.00 0.00 47.33 47.48 1aj3 h GLY 106 CO -0.41 0.41 0.00 -1.06 0.00 0.00 0.00 176.54 175.47