#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 0.08 -0.39 1.57 1.08 -2.05 -0.62 115.11 114.78 1aj3 h GLN 11 Ca 0.00 -0.00 0.08 0.00 -1.45 0.00 0.00 58.65 57.27 1aj3 h GLN 11 Cb 0.00 -0.02 -0.07 0.00 -0.05 0.00 0.00 27.48 27.34 1aj3 h GLN 11 CO 0.00 0.05 -0.08 0.35 -0.95 0.00 0.00 178.83 178.20 1aj3 h PHE 12 N 0.08 -0.18 -0.65 2.96 3.57 -2.02 0.24 116.94 120.94 1aj3 h PHE 12 Ca 0.28 0.03 0.13 0.00 3.53 0.00 0.00 57.97 61.95 1aj3 h PHE 12 Cb 0.44 0.14 -0.12 0.00 2.79 0.00 0.00 35.95 39.20 1aj3 h PHE 12 CO -0.37 -0.16 -0.08 0.35 -2.23 0.00 0.00 178.31 175.82 1aj3 h PHE 13 N 0.01 -0.19 0.07 0.41 3.04 -1.58 0.34 116.94 119.05 1aj3 h PHE 13 Ca 0.19 0.05 -0.00 0.00 3.98 0.00 0.00 57.97 62.19 1aj3 h PHE 13 Cb 0.28 0.18 0.00 0.00 2.56 0.00 0.00 35.95 38.98 1aj3 h PHE 13 CO -0.34 -0.23 -0.03 -0.09 -2.02 0.00 0.00 178.31 175.60 1aj3 h ARG 14 N 0.05 -0.08 -0.77 1.11 9.65 -0.44 -2.29 114.38 121.62 1aj3 h ARG 14 Ca 0.33 0.01 0.15 0.00 -1.10 0.00 0.00 59.98 59.36 1aj3 h ARG 14 Cb 0.53 0.02 -0.10 0.00 -1.39 0.00 0.00 29.97 29.03 1aj3 h ARG 14 CO -0.61 0.02 0.30 -0.44 2.80 0.00 0.00 179.97 182.04 1aj3 h ASP 15 N -0.17 0.26 0.53 -3.80 3.32 0.13 0.28 116.42 116.97 1aj3 h ASP 15 Ca -0.01 0.12 -0.02 0.00 0.02 0.00 0.00 57.03 57.14 1aj3 h ASP 15 Cb 0.14 0.10 -0.02 0.00 0.22 0.00 0.00 39.33 39.78 1aj3 h ASP 15 CO 0.01 0.08 -0.51 0.24 -1.72 0.00 0.00 179.24 177.34 1aj3 h MET 16 N 0.42 -1.00 -0.86 3.56 2.86 -0.05 0.22 114.93 120.08 1aj3 h MET 16 Ca 0.43 0.07 0.08 0.00 -2.06 0.00 0.00 59.70 58.21 1aj3 h MET 16 Cb 0.67 0.23 -0.07 0.00 0.06 0.00 0.00 31.60 32.49 1aj3 h MET 16 CO -0.43 -0.67 0.52 0.22 1.06 0.00 0.00 176.91 177.62 1aj3 h ASP 17 N -1.04 0.79 -0.80 1.22 1.82 -0.83 -0.82 116.42 116.76 1aj3 h ASP 17 Ca -0.07 0.03 0.04 0.00 -0.39 0.00 0.00 57.03 56.64 1aj3 h ASP 17 Cb 0.89 -0.13 -0.05 0.00 0.68 0.00 0.00 39.33 40.72 1aj3 h ASP 17 CO -0.05 0.48 0.51 0.44 -1.61 0.00 0.00 179.24 179.01 1aj3 h ASP 18 N 0.91 0.83 0.48 2.28 5.19 0.03 -0.46 116.42 125.68 1aj3 h ASP 18 Ca 0.39 -0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.78 1aj3 h ASP 18 Cb 0.27 -0.18 0.00 0.00 0.18 0.00 0.00 39.33 39.60 1aj3 h ASP 18 CO -0.21 0.57 -0.23 -0.08 -3.12 0.00 0.00 179.24 176.17 1aj3 h GLU 19 N 0.98 -0.62 -0.78 3.56 4.57 0.67 0.06 114.58 123.02 1aj3 h GLU 19 Ca 0.32 0.04 0.18 0.00 -1.18 0.00 0.00 59.36 58.73 1aj3 h GLU 19 Cb 0.03 0.14 -0.13 0.00 -0.16 0.00 0.00 28.75 28.63 1aj3 h GLU 19 CO -0.12 -0.34 0.05 1.49 -1.18 0.00 0.00 179.01 178.91 1aj3 h GLU 20 N -0.80 0.12 -0.22 1.92 4.22 -0.88 0.35 114.58 119.29 1aj3 h GLU 20 Ca -0.07 -0.01 0.00 0.00 0.08 0.00 0.00 59.36 59.37 1aj3 h GLU 20 Cb 0.56 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.77 1aj3 h GLU 20 CO 0.11 0.08 0.14 0.77 -2.18 0.00 0.00 179.01 177.93 1aj3 h SER 21 N 0.12 0.23 -0.94 1.04 0.02 -0.84 -1.69 113.55 111.49 1aj3 h SER 21 Ca 0.44 -0.00 0.11 0.00 -0.84 0.00 0.00 61.79 61.49 1aj3 h SER 21 Cb 0.80 -0.05 -0.07 0.00 0.14 0.00 0.00 62.40 63.21 1aj3 h SER 21 CO -0.66 0.17 0.60 -0.25 -1.14 0.00 0.00 176.83 175.55 1aj3 h TRP 22 N 0.28 1.04 0.39 3.45 7.01 0.16 0.39 115.95 128.68 1aj3 h TRP 22 Ca 0.08 0.03 -0.02 0.00 2.11 0.00 0.00 58.89 61.09 1aj3 h TRP 22 Cb -0.02 -0.33 0.00 0.00 -2.10 0.00 0.00 29.16 26.71 1aj3 h TRP 22 CO -0.07 0.45 -0.19 0.82 -2.79 0.00 0.00 178.44 176.66 1aj3 h ILE 23 N 0.94 0.60 -0.80 2.65 1.08 -0.19 0.58 117.51 122.37 1aj3 h ILE 23 Ca 0.45 -0.31 0.13 0.00 -0.39 0.00 0.00 64.86 64.73 1aj3 h ILE 23 Cb 0.44 0.76 -0.09 0.00 -3.07 0.00 0.00 36.82 34.86 1aj3 h ILE 23 CO -0.21 0.06 0.40 0.11 -0.69 0.00 0.00 178.15 177.81 1aj3 h LYS 24 N -0.71 0.58 -0.33 2.37 1.79 -0.73 0.44 116.57 119.97 1aj3 h LYS 24 Ca -0.05 -0.03 -0.04 0.00 -2.18 0.00 0.00 60.65 58.34 1aj3 h LYS 24 Cb 0.50 -0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 31.01 1aj3 h LYS 24 CO 0.09 0.38 0.06 1.49 -1.08 0.00 0.00 179.45 180.39 1aj3 h GLU 25 N 0.60 0.55 -0.37 3.15 4.57 -0.74 -1.82 114.58 120.52 1aj3 h GLU 25 Ca 0.43 -0.15 0.01 0.00 -1.18 0.00 0.00 59.36 58.47 1aj3 h GLU 25 Cb 0.57 -0.07 -0.02 0.00 -0.16 0.00 0.00 28.75 29.07 1aj3 h GLU 25 CO -0.34 0.63 0.24 -0.22 -1.18 0.00 0.00 179.01 178.13 1aj3 h LYS 26 N 0.39 0.47 -0.54 1.92 3.11 0.19 -1.77 116.57 120.33 1aj3 h LYS 26 Ca 0.10 -0.03 0.08 0.00 -2.81 0.00 0.00 60.65 57.99 1aj3 h LYS 26 Cb 0.34 -0.11 -0.06 0.00 -1.00 0.00 0.00 32.23 31.40 1aj3 h LYS 26 CO 0.01 0.31 0.20 -0.22 -2.81 0.00 0.00 179.45 176.94 1aj3 h LYS 27 N 0.48 0.38 -0.70 1.90 3.11 -0.05 -0.50 116.57 121.19 1aj3 h LYS 27 Ca 0.14 -0.02 0.09 0.00 -2.81 0.00 0.00 60.65 58.04 1aj3 h LYS 27 Cb -0.04 -0.09 -0.07 0.00 -1.00 0.00 0.00 32.23 31.03 1aj3 h LYS 27 CO -0.04 0.25 0.35 1.25 -2.81 0.00 0.00 179.45 178.45 1aj3 h LEU 28 N 0.39 0.46 -0.42 5.20 6.46 -0.74 -1.26 115.31 125.40 1aj3 h LEU 28 Ca 0.27 0.06 0.01 0.00 -0.12 0.00 0.00 57.88 58.10 1aj3 h LEU 28 Cb 0.29 -0.02 -0.02 0.00 -0.73 0.00 0.00 40.66 40.18 1aj3 h LEU 28 CO -0.26 0.26 0.26 0.25 -0.62 0.00 0.00 178.44 178.33 1aj3 h LEU 29 N 0.60 0.43 -0.84 2.25 6.46 -0.30 0.23 115.31 124.15 1aj3 h LEU 29 Ca 0.34 -0.00 0.15 0.00 -0.12 0.00 0.00 57.88 58.25 1aj3 h LEU 29 Cb 0.35 -0.10 -0.09 0.00 -0.73 0.00 0.00 40.66 40.09 1aj3 h LEU 29 CO -0.26 0.31 0.42 0.58 -0.62 0.00 0.00 178.44 178.87 1aj3 h VAL 30 N 0.52 0.72 0.00 1.05 2.07 -0.08 0.43 116.25 120.96 1aj3 h VAL 30 Ca 0.16 -0.21 -0.10 0.00 0.82 0.00 0.00 66.70 67.38 1aj3 h VAL 30 Cb -0.02 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 29.80 1aj3 h VAL 30 CO -0.06 0.11 -0.46 0.28 0.02 0.00 0.00 177.57 177.46 1aj3 h SER 31 N 0.60 0.00 -0.09 0.57 0.02 -0.71 -3.12 113.55 110.82 1aj3 h SER 31 Ca 0.46 0.00 -0.23 0.00 -0.84 0.00 0.00 61.79 61.17 1aj3 h SER 31 Cb 0.65 0.00 0.01 0.00 0.14 0.00 0.00 62.40 63.20 1aj3 h SER 31 CO -0.37 0.46 -0.85 0.28 -1.14 0.00 0.00 176.83 175.21 1aj3 h SER 32 N 0.00 0.90 -0.90 3.07 0.02 0.17 -3.40 113.55 113.42 1aj3 h SER 32 Ca -0.00 -0.67 -0.47 0.00 -0.84 0.00 0.00 61.79 59.80 1aj3 h SER 32 Cb 0.93 -0.27 -0.07 0.00 0.14 0.00 0.00 62.40 63.12 1aj3 h SER 32 CO 0.06 1.44 1.23 -1.61 -1.14 0.00 0.00 176.83 176.82 1aj3 s GLU 33 N -3.57 3.15 0.14 3.45 2.02 0.10 -4.96 118.70 119.04 1aj3 s GLU 33 Ca -0.10 -0.88 0.05 0.00 0.02 0.00 0.00 54.97 54.06 1aj3 s GLU 33 Cb 0.08 -5.25 -0.04 0.00 0.10 0.00 0.00 34.13 29.01 1aj3 s GLU 33 CO 0.90 -2.78 0.12 0.16 0.02 0.00 0.00 175.26 173.68 1aj3 s ASP 34 N 6.19 5.50 0.00 -0.19 -4.77 -1.26 -4.94 116.67 117.20 1aj3 s ASP 34 Ca 0.57 -0.11 0.00 0.00 -3.30 0.00 0.00 52.55 49.71 1aj3 s ASP 34 Cb -0.02 -1.44 0.00 0.00 -1.09 0.00 0.00 42.92 40.37 1aj3 s ASP 34 CO -0.03 0.09 0.00 -1.22 0.70 0.00 0.00 175.17 174.71 1aj3 n TYR 35 N -0.15 0.00 0.00 2.11 4.01 -1.26 -4.79 117.16 117.07 1aj3 n TYR 35 Ca -0.08 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.66 1aj3 n TYR 35 Cb 0.54 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.57 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 0.00 -0.50 3.33 2.72 0.00 -1.26 -3.78 105.19 105.69 1aj3 n GLY 36 Ca 0.00 0.26 -0.27 0.00 0.00 0.00 0.00 46.02 46.01 1aj3 n GLY 36 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1aj3 s ARG 37 N 0.00 1.35 -0.19 1.61 3.00 -1.26 -5.01 118.95 118.46 1aj3 s ARG 37 Ca 0.00 -1.20 0.01 0.00 -1.00 0.00 0.00 55.73 53.55 1aj3 s ARG 37 Cb 0.00 -1.67 0.24 0.00 0.00 0.00 0.00 34.95 33.51 1aj3 s ARG 37 CO 0.00 0.40 1.48 -3.47 0.00 0.00 0.00 175.30 173.72 1aj3 n ASP 38 N 1.21 3.87 0.00 -2.12 2.03 -1.26 -0.82 116.55 119.47 1aj3 n ASP 38 Ca -0.18 -2.68 0.00 0.00 0.52 0.00 0.00 54.79 52.45 1aj3 n ASP 38 Cb 0.53 -0.72 0.00 0.00 -0.72 0.00 0.00 41.12 40.21 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 0.01 0.00 -1.08 -2.67 -0.00 -1.26 -4.89 117.00 107.10 1aj3 n LEU 39 Ca 0.23 0.00 -0.01 0.00 -0.00 0.00 0.00 56.01 56.23 1aj3 n LEU 39 Cb 0.87 0.00 -0.02 0.00 -0.00 0.00 0.00 43.42 44.27 1aj3 n LEU 39 CO 0.25 0.00 0.22 1.07 -0.00 0.00 0.00 177.39 178.93 1aj3 n THR 40 N 0.00 0.00 -0.36 1.96 5.66 -1.21 -4.98 114.28 115.35 1aj3 n THR 40 Ca 0.00 -0.38 0.01 0.00 -3.05 0.00 0.00 64.05 60.63 1aj3 n THR 40 Cb 0.00 0.63 0.07 0.00 -1.55 0.00 0.00 70.33 69.48 1aj3 n THR 40 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1aj3 n GLY 41 N 0.19 -1.83 0.46 1.09 0.00 0.00 -0.64 105.19 104.45 1aj3 n GLY 41 Ca -0.09 1.04 -0.15 0.00 0.00 0.00 0.00 46.02 46.82 1aj3 n GLY 41 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1aj3 h VAL 42 N 0.00 0.00 0.00 1.61 2.07 -1.94 0.37 116.25 118.36 1aj3 h VAL 42 Ca 0.37 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.86 1aj3 h VAL 42 Cb 0.60 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.37 1aj3 h VAL 42 CO -0.95 0.00 -0.11 1.56 0.02 0.00 0.00 177.57 178.10 1aj3 h GLN 43 N -0.55 0.00 -0.40 1.57 4.20 -1.64 -1.64 115.11 116.66 1aj3 h GLN 43 Ca 0.04 0.00 -0.12 0.00 0.06 0.00 0.00 58.65 58.62 1aj3 h GLN 43 Cb 0.65 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.42 1aj3 h GLN 43 CO -0.45 0.11 -0.25 -0.97 -0.67 0.00 0.00 178.83 176.60 1aj3 h ASN 44 N 0.00 0.85 0.26 1.46 -0.00 0.12 -2.03 115.58 116.24 1aj3 h ASN 44 Ca -0.00 -0.32 -0.01 0.00 -0.00 0.00 0.00 56.30 55.96 1aj3 h ASN 44 Cb 0.21 -0.23 0.00 0.00 -0.00 0.00 0.00 38.32 38.30 1aj3 h ASN 44 CO 0.01 1.06 -0.12 0.25 -0.00 0.00 0.00 177.43 178.63 1aj3 h LEU 45 N 0.71 -0.29 -0.81 0.34 5.85 0.55 -1.38 115.31 120.28 1aj3 h LEU 45 Ca 0.09 -0.18 0.17 0.00 0.84 0.00 0.00 57.88 58.80 1aj3 h LEU 45 Cb 0.79 0.08 -0.10 0.00 0.37 0.00 0.00 40.66 41.79 1aj3 h LEU 45 CO 0.06 0.03 0.33 -0.09 -0.34 0.00 0.00 178.44 178.43 1aj3 h ARG 46 N -0.63 0.43 0.07 1.25 2.43 -1.38 0.20 114.38 116.74 1aj3 h ARG 46 Ca -0.04 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.11 1aj3 h ARG 46 Cb 0.45 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.91 1aj3 h ARG 46 CO 0.06 0.28 -0.03 0.87 -1.51 0.00 0.00 179.97 179.64 1aj3 h LYS 47 N 0.44 -0.09 -0.80 0.20 1.57 -1.25 -2.76 116.57 113.88 1aj3 h LYS 47 Ca 0.46 0.01 0.09 0.00 -1.87 0.00 0.00 60.65 59.34 1aj3 h LYS 47 Cb 0.75 0.02 -0.07 0.00 0.08 0.00 0.00 32.23 33.01 1aj3 h LYS 47 CO -0.44 0.09 0.45 -0.22 -0.57 0.00 0.00 179.45 178.76 1aj3 h LYS 48 N -0.26 0.74 -0.38 3.15 3.11 -0.08 -1.88 116.57 120.97 1aj3 h LYS 48 Ca -0.01 -0.04 0.07 0.00 -2.81 0.00 0.00 60.65 57.86 1aj3 h LYS 48 Cb 0.23 -0.17 -0.09 0.00 -1.00 0.00 0.00 32.23 31.20 1aj3 h LYS 48 CO 0.02 0.49 -0.36 1.25 -2.81 0.00 0.00 179.45 178.04 1aj3 h HIS 49 N 0.77 -1.01 -0.75 1.91 2.76 -0.38 0.52 115.15 118.97 1aj3 h HIS 49 Ca 0.38 0.06 0.12 0.00 -2.20 0.00 0.00 60.37 58.73 1aj3 h HIS 49 Cb 0.34 0.50 -0.08 0.00 1.55 0.00 0.00 27.41 29.72 1aj3 h HIS 49 CO -0.07 -0.40 0.36 0.87 -1.30 0.00 0.00 177.93 177.39 1aj3 h LYS 50 N -0.29 0.55 -0.28 5.26 1.79 -1.09 0.24 116.57 122.75 1aj3 h LYS 50 Ca 0.16 -0.03 -0.04 0.00 -2.18 0.00 0.00 60.65 58.56 1aj3 h LYS 50 Cb 0.56 -0.12 -0.02 0.00 -1.58 0.00 0.00 32.23 31.07 1aj3 h LYS 50 CO -0.54 0.37 0.02 0.00 -1.08 0.00 0.00 179.45 178.22 1aj3 h ARG 51 N 0.57 0.42 0.25 3.15 2.47 -0.28 -2.50 114.38 118.45 1aj3 h ARG 51 Ca 0.39 -0.07 -0.01 0.00 -1.26 0.00 0.00 59.98 59.02 1aj3 h ARG 51 Cb 0.49 -0.07 0.00 0.00 -1.65 0.00 0.00 29.97 28.74 1aj3 h ARG 51 CO -0.32 0.43 -0.12 1.25 0.56 0.00 0.00 179.97 181.77 1aj3 h LEU 52 N 0.41 -0.28 -0.60 3.04 5.85 0.32 -1.45 115.31 122.61 1aj3 h LEU 52 Ca 0.09 -0.08 0.11 0.00 0.84 0.00 0.00 57.88 58.85 1aj3 h LEU 52 Cb 0.24 0.07 -0.09 0.00 0.37 0.00 0.00 40.66 41.26 1aj3 h LEU 52 CO 0.00 -0.10 0.11 -0.33 -0.34 0.00 0.00 178.44 177.79 1aj3 h GLU 53 N -0.46 0.23 0.07 1.25 3.07 -0.97 0.25 114.58 118.02 1aj3 h GLU 53 Ca -0.03 -0.01 0.02 0.00 -0.50 0.00 0.00 59.36 58.83 1aj3 h GLU 53 Cb 0.35 -0.05 -0.03 0.00 -0.84 0.00 0.00 28.75 28.17 1aj3 h GLU 53 CO 0.06 0.15 -0.22 0.00 -1.40 0.00 0.00 179.01 177.60 1aj3 h ALA 54 N 1.49 -0.33 -0.29 3.43 0.00 -1.24 -0.93 119.26 121.37 1aj3 h ALA 54 Ca 0.31 -0.02 0.05 0.00 0.00 0.00 0.00 54.91 55.25 1aj3 h ALA 54 Cb 0.47 0.36 -0.05 0.00 0.00 0.00 0.00 17.79 18.58 1aj3 h ALA 54 CO -0.42 -0.74 0.01 0.93 0.00 0.00 0.00 179.25 179.04 1aj3 h GLU 55 N -0.38 0.10 -0.77 0.00 5.08 -0.28 -1.17 114.58 117.14 1aj3 h GLU 55 Ca 0.04 -0.01 0.17 0.00 -1.00 0.00 0.00 59.36 58.57 1aj3 h GLU 55 Cb 0.43 -0.02 -0.12 0.00 0.50 0.00 0.00 28.75 29.54 1aj3 h GLU 55 CO -0.15 0.06 0.20 1.25 -1.00 0.00 0.00 179.01 179.37 1aj3 h LEU 56 N 0.10 0.04 -0.41 1.33 7.12 -0.04 -0.09 115.31 123.35 1aj3 h LEU 56 Ca 0.14 0.15 -0.09 0.00 0.13 0.00 0.00 57.88 58.22 1aj3 h LEU 56 Cb 0.18 0.20 -0.01 0.00 -0.53 0.00 0.00 40.66 40.50 1aj3 h LEU 56 CO -0.23 -0.05 -0.09 0.00 -0.13 0.00 0.00 178.44 177.95 1aj3 h ALA 57 N 1.64 0.57 0.00 1.25 0.00 -0.32 -2.95 119.26 119.45 1aj3 h ALA 57 Ca 0.45 -0.31 -0.03 0.00 0.00 0.00 0.00 54.91 55.01 1aj3 h ALA 57 Cb 0.79 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 1aj3 h ALA 57 CO -0.53 0.44 -0.17 0.00 0.00 0.00 0.00 179.25 178.98 1aj3 h ALA 58 N 0.86 1.42 -0.21 0.00 0.00 0.08 -2.78 119.26 118.62 1aj3 h ALA 58 Ca 0.11 -0.15 -0.17 0.00 0.00 0.00 0.00 54.91 54.69 1aj3 h ALA 58 Cb 0.61 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 1aj3 h ALA 58 CO 0.04 0.21 -0.57 0.45 0.00 0.00 0.00 179.25 179.38 1aj3 h HIS 59 N 0.00 0.84 -0.02 0.00 -0.00 -0.92 -3.20 115.15 111.84 1aj3 h HIS 59 Ca -0.00 -0.31 0.02 0.00 -0.00 0.00 0.00 60.37 60.08 1aj3 h HIS 59 Cb 0.37 -0.16 -0.04 0.00 -0.00 0.00 0.00 27.41 27.58 1aj3 h HIS 59 CO 0.00 1.08 -0.41 0.93 -0.00 0.00 0.00 177.93 179.53 1aj3 h GLU 60 N 0.51 -0.47 -0.71 2.45 3.07 -1.44 -1.50 114.58 116.48 1aj3 h GLU 60 Ca 0.01 0.03 0.15 0.00 -0.50 0.00 0.00 59.36 59.05 1aj3 h GLU 60 Cb 1.14 0.11 -0.10 0.00 -0.84 0.00 0.00 28.75 29.05 1aj3 h GLU 60 CO 0.11 -0.32 0.16 -1.35 -1.40 0.00 0.00 179.01 176.22 1aj3 h PRO 61 N -0.49 0.26 -0.74 2.33 0.11 -1.68 0.41 132.00 132.20 1aj3 h PRO 61 Ca 0.01 -0.02 0.09 0.00 0.11 0.00 0.00 66.00 66.20 1aj3 h PRO 61 Cb 0.54 -0.06 -0.07 0.00 0.11 0.00 0.00 31.00 31.52 1aj3 h PRO 61 CO -0.28 0.17 0.38 0.00 -0.21 0.00 0.00 178.00 178.06 1aj3 h ALA 62 N 1.58 1.03 0.06 -0.75 0.00 -1.41 -2.10 119.26 117.67 1aj3 h ALA 62 Ca 0.39 0.05 -0.25 0.00 0.00 0.00 0.00 54.91 55.10 1aj3 h ALA 62 Cb 0.65 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.35 1aj3 h ALA 62 CO -0.49 -0.01 -1.16 0.82 0.00 0.00 0.00 179.25 178.41 1aj3 h ILE 63 N 0.65 1.56 -0.20 0.00 2.04 -0.23 -3.32 117.51 118.00 1aj3 h ILE 63 Ca 0.36 -3.21 0.05 0.00 1.00 0.00 0.00 64.86 63.06 1aj3 h ILE 63 Cb 0.37 2.86 -0.06 0.00 -0.74 0.00 0.00 36.82 39.25 1aj3 h ILE 63 CO -0.26 0.91 -0.17 1.56 0.00 0.00 0.00 178.15 180.19 1aj3 h GLN 64 N 0.03 -0.16 -0.46 2.37 1.08 0.41 -0.38 115.11 118.01 1aj3 h GLN 64 Ca -0.09 0.01 0.09 0.00 -1.45 0.00 0.00 58.65 57.22 1aj3 h GLN 64 Cb 1.88 0.04 -0.10 0.00 -0.05 0.00 0.00 27.48 29.25 1aj3 h GLN 64 CO 0.16 -0.11 -0.23 0.78 -0.95 0.00 0.00 178.83 178.48 1aj3 h GLY 65 N -0.17 0.07 0.33 3.46 0.00 -1.51 0.23 103.07 105.47 1aj3 h GLY 65 Ca 0.12 0.29 0.03 0.00 0.00 0.00 0.00 47.33 47.77 1aj3 h GLY 65 CO -0.31 -0.21 -0.34 -2.08 0.00 0.00 0.00 176.54 173.60 1aj3 h VAL 66 N -0.13 0.27 -0.27 4.60 2.07 -1.43 0.11 116.25 121.46 1aj3 h VAL 66 Ca 0.21 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.80 1aj3 h VAL 66 Cb 0.47 0.27 -0.07 0.00 -1.52 0.00 0.00 31.29 30.44 1aj3 h VAL 66 CO -0.54 0.00 -0.18 0.25 0.02 0.00 0.00 177.57 177.13 1aj3 h LEU 67 N -0.53 -0.58 -0.47 2.57 6.46 -0.12 0.22 115.31 122.85 1aj3 h LEU 67 Ca 0.04 0.12 0.05 0.00 -0.12 0.00 0.00 57.88 57.98 1aj3 h LEU 67 Cb 0.59 0.30 -0.05 0.00 -0.73 0.00 0.00 40.66 40.77 1aj3 h LEU 67 CO -0.24 -0.21 0.20 0.44 -0.62 0.00 0.00 178.44 178.01 1aj3 h ASP 68 N -0.16 0.26 -0.05 1.25 3.32 -0.16 -0.37 116.42 120.51 1aj3 h ASP 68 Ca 0.15 0.04 -0.00 0.00 0.02 0.00 0.00 57.03 57.23 1aj3 h ASP 68 Cb 0.38 -0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.92 1aj3 h ASP 68 CO -0.36 0.19 0.03 0.74 -1.72 0.00 0.00 179.24 178.11 1aj3 h THR 69 N 0.40 1.10 -0.81 0.35 2.02 -0.05 -1.95 112.91 113.98 1aj3 h THR 69 Ca 0.21 -0.30 0.11 0.00 0.77 0.00 0.00 66.41 67.20 1aj3 h THR 69 Cb 0.17 1.21 -0.08 0.00 -1.74 0.00 0.00 68.15 67.71 1aj3 h THR 69 CO -0.18 0.08 0.44 1.23 0.37 0.00 0.00 175.52 177.46 1aj3 h GLY 70 N -0.03 1.26 1.01 2.16 0.00 -0.20 -0.51 103.07 106.75 1aj3 h GLY 70 Ca 0.02 -0.28 0.00 0.00 0.00 0.00 0.00 47.33 47.07 1aj3 h GLY 70 CO -0.00 0.08 0.47 1.70 0.00 0.00 0.00 176.54 178.78 1aj3 h LYS 71 N 0.72 1.00 -0.20 4.80 3.11 -0.82 -1.96 116.57 123.22 1aj3 h LYS 71 Ca 0.40 -0.08 0.02 0.00 -2.81 0.00 0.00 60.65 58.19 1aj3 h LYS 71 Cb 0.43 -0.22 -0.02 0.00 -1.00 0.00 0.00 32.23 31.42 1aj3 h LYS 71 CO -0.28 0.69 0.06 -0.22 -2.81 0.00 0.00 179.45 176.89 1aj3 h LYS 72 N 1.01 0.14 -0.89 1.90 1.63 -0.35 -0.53 116.57 119.49 1aj3 h LYS 72 Ca 0.27 -0.01 0.04 0.00 -0.85 0.00 0.00 60.65 60.10 1aj3 h LYS 72 Cb -0.07 -0.03 -0.05 0.00 -0.60 0.00 0.00 32.23 31.47 1aj3 h LYS 72 CO -0.05 0.10 0.57 -0.07 -3.45 0.00 0.00 179.45 176.54 1aj3 h LEU 73 N 0.15 0.94 -0.27 5.20 3.38 -0.94 -2.73 115.31 121.04 1aj3 h LEU 73 Ca 0.09 -0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.02 1aj3 h LEU 73 Cb 0.06 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.59 1aj3 h LEU 73 CO -0.10 0.64 0.03 0.28 0.09 0.00 0.00 178.44 179.38 1aj3 h SER 74 N 1.10 0.44 -0.87 -0.43 0.02 -0.88 0.53 113.55 113.46 1aj3 h SER 74 Ca 0.36 -0.28 0.22 0.00 -0.84 0.00 0.00 61.79 61.24 1aj3 h SER 74 Cb 0.03 -0.12 -0.13 0.00 0.14 0.00 0.00 62.40 62.32 1aj3 h SER 74 CO -0.13 0.61 0.34 0.44 -1.14 0.00 0.00 176.83 176.96 1aj3 h ASP 75 N 0.26 0.23 0.11 3.07 3.32 -0.79 -2.63 116.42 119.99 1aj3 h ASP 75 Ca 0.08 0.16 -0.32 0.00 0.02 0.00 0.00 57.03 56.97 1aj3 h ASP 75 Cb 0.37 0.16 -0.01 0.00 0.22 0.00 0.00 39.33 40.07 1aj3 h ASP 75 CO 0.01 -0.03 -1.72 -2.24 -1.72 0.00 0.00 179.24 173.54 1aj3 h ASP 76 N 0.35 0.36 -3.42 6.45 3.04 -1.49 -3.47 116.42 118.25 1aj3 h ASP 76 Ca 0.54 -0.86 -0.52 0.00 -3.24 0.00 0.00 57.03 52.95 1aj3 h ASP 76 Cb 1.03 -0.12 0.00 0.00 -1.04 0.00 0.00 39.33 39.21 1aj3 h ASP 76 CO -0.55 1.74 0.50 0.21 -2.04 0.00 0.00 179.24 179.10 1aj3 s ASN 77 N -7.04 7.20 0.00 4.15 3.84 0.17 -4.99 114.94 118.28 1aj3 s ASN 77 Ca -0.22 2.04 0.00 0.00 0.21 0.00 0.00 52.86 54.88 1aj3 s ASN 77 Cb 0.06 -2.59 0.00 0.00 -0.55 0.00 0.00 41.25 38.17 1aj3 s ASN 77 CO 0.75 -0.32 0.00 0.35 -2.79 0.00 0.00 177.10 175.09 1aj3 n THR 78 N 3.04 0.00 -2.09 -5.21 -2.24 -1.26 -4.29 114.28 102.23 1aj3 n THR 78 Ca 0.05 0.30 -0.40 0.00 -2.27 0.00 0.00 64.05 61.73 1aj3 n THR 78 Cb 0.47 -1.13 -0.03 0.00 -2.10 0.00 0.00 70.33 67.54 1aj3 n THR 78 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1aj3 s ILE 79 N -0.60 3.44 0.00 2.28 1.09 -1.26 -2.36 121.20 123.79 1aj3 s ILE 79 Ca 0.00 0.32 0.00 0.00 -1.10 0.00 0.00 60.65 59.87 1aj3 s ILE 79 Cb 0.00 -3.96 0.00 0.00 -1.06 0.00 0.00 42.46 37.44 1aj3 s ILE 79 CO 0.00 -0.86 0.00 0.61 -0.10 0.00 0.00 174.94 174.59 1aj3 n GLY 80 N 5.58 1.22 0.28 6.18 0.00 -1.26 -4.99 105.19 112.20 1aj3 n GLY 80 Ca 0.20 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.28 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 0.12 0.01 1.61 3.11 -1.65 0.10 116.57 119.88 1aj3 h LYS 81 Ca 0.00 -0.01 0.03 0.00 -2.81 0.00 0.00 60.65 57.86 1aj3 h LYS 81 Cb 0.00 -0.03 -0.04 0.00 -1.00 0.00 0.00 32.23 31.17 1aj3 h LYS 81 CO 0.00 0.08 -0.20 1.05 -2.81 0.00 0.00 179.45 177.57 1aj3 h GLU 82 N 0.13 -0.32 -0.56 1.90 9.09 -1.93 -0.72 114.58 122.16 1aj3 h GLU 82 Ca 0.44 0.02 0.10 0.00 0.05 0.00 0.00 59.36 59.97 1aj3 h GLU 82 Cb 0.81 0.07 -0.08 0.00 -1.65 0.00 0.00 28.75 27.91 1aj3 h GLU 82 CO -0.67 -0.21 0.15 1.49 0.05 0.00 0.00 179.01 179.82 1aj3 h GLU 83 N -0.33 0.29 0.07 1.06 4.57 -1.44 -0.36 114.58 118.43 1aj3 h GLU 83 Ca 0.05 -0.02 0.02 0.00 -1.18 0.00 0.00 59.36 58.24 1aj3 h GLU 83 Cb 0.40 -0.06 -0.03 0.00 -0.16 0.00 0.00 28.75 28.89 1aj3 h GLU 83 CO -0.18 0.19 -0.22 0.82 -1.18 0.00 0.00 179.01 178.44 1aj3 h ILE 84 N 0.29 0.51 -0.88 2.32 1.08 -0.60 -0.13 117.51 120.10 1aj3 h ILE 84 Ca 0.29 0.00 0.09 0.00 -0.39 0.00 0.00 64.86 64.85 1aj3 h ILE 84 Cb 0.39 0.51 -0.07 0.00 -3.07 0.00 0.00 36.82 34.58 1aj3 h ILE 84 CO -0.34 0.00 0.53 1.56 -0.69 0.00 0.00 178.15 179.20 1aj3 h GLN 85 N -0.38 0.87 -0.25 2.37 7.50 -0.45 0.10 115.11 124.87 1aj3 h GLN 85 Ca 0.04 -0.05 -0.01 0.00 0.50 0.00 0.00 58.65 59.13 1aj3 h GLN 85 Cb 0.43 -0.20 -0.01 0.00 0.05 0.00 0.00 27.48 27.75 1aj3 h GLN 85 CO -0.15 0.58 0.12 0.37 -1.50 0.00 0.00 178.83 178.25 1aj3 h GLN 86 N 0.90 0.37 -0.10 1.46 5.75 -0.50 0.71 115.11 123.71 1aj3 h GLN 86 Ca 0.41 -0.05 -0.00 0.00 -0.15 0.00 0.00 58.65 58.86 1aj3 h GLN 86 Cb 0.33 -0.07 -0.00 0.00 1.07 0.00 0.00 27.48 28.81 1aj3 h GLN 86 CO -0.23 0.37 0.06 -0.09 -2.65 0.00 0.00 178.83 176.28 1aj3 h ARG 87 N 0.28 0.13 -0.49 1.69 2.43 -0.26 -0.22 114.38 117.94 1aj3 h ARG 87 Ca 0.09 -0.01 0.05 0.00 -0.81 0.00 0.00 59.98 59.29 1aj3 h ARG 87 Cb 0.12 -0.03 -0.04 0.00 -0.42 0.00 0.00 29.97 29.60 1aj3 h ARG 87 CO -0.01 0.15 0.24 1.25 -1.51 0.00 0.00 179.97 180.08 1aj3 h LEU 88 N 0.08 0.33 -1.54 3.80 5.85 -0.69 -0.56 115.31 122.58 1aj3 h LEU 88 Ca 0.03 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.77 1aj3 h LEU 88 Cb 0.05 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.04 1aj3 h LEU 88 CO -0.01 0.23 0.13 0.00 -0.34 0.00 0.00 178.44 178.46 1aj3 h ALA 89 N 1.27 1.64 -0.34 1.25 0.00 -0.54 -1.89 119.26 120.65 1aj3 h ALA 89 Ca 0.22 -0.08 -0.15 0.00 0.00 0.00 0.00 54.91 54.89 1aj3 h ALA 89 Cb 0.14 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1aj3 h ALA 89 CO -0.16 0.29 -0.40 0.37 0.00 0.00 0.00 179.25 179.35 1aj3 h GLN 90 N 0.44 0.84 -0.04 0.00 5.75 0.27 -2.95 115.11 119.42 1aj3 h GLN 90 Ca 0.11 -0.44 0.01 0.00 -0.15 0.00 0.00 58.65 58.18 1aj3 h GLN 90 Cb 0.08 0.02 -0.01 0.00 1.07 0.00 0.00 27.48 28.64 1aj3 h GLN 90 CO -0.01 1.08 0.00 0.35 -2.65 0.00 0.00 178.83 177.60 1aj3 h PHE 91 N 0.68 0.01 -0.59 3.99 3.04 -0.37 -1.96 116.94 121.73 1aj3 h PHE 91 Ca 0.05 0.00 0.12 0.00 3.98 0.00 0.00 57.97 62.13 1aj3 h PHE 91 Cb 0.97 0.00 -0.10 0.00 2.56 0.00 0.00 35.95 39.38 1aj3 h PHE 91 CO 0.06 0.00 -0.05 0.28 -2.02 0.00 0.00 178.31 176.58 1aj3 h VAL 92 N 0.02 0.48 0.08 1.41 2.07 -1.38 0.19 116.25 119.11 1aj3 h VAL 92 Ca 0.02 -0.03 0.02 0.00 0.82 0.00 0.00 66.70 67.54 1aj3 h VAL 92 Cb 0.02 0.40 -0.05 0.00 -1.52 0.00 0.00 31.29 30.14 1aj3 h VAL 92 CO -0.03 0.01 -0.36 -0.78 0.02 0.00 0.00 177.57 176.44 1aj3 h ASP 93 N 0.07 -1.05 -0.16 0.57 3.58 -1.28 0.39 116.42 118.54 1aj3 h ASP 93 Ca 0.30 0.12 0.05 0.00 0.42 0.00 0.00 57.03 57.92 1aj3 h ASP 93 Cb 0.48 0.40 -0.07 0.00 1.72 0.00 0.00 39.33 41.86 1aj3 h ASP 93 CO -0.54 -0.43 -0.39 0.45 -2.88 0.00 0.00 179.24 175.45 1aj3 h HIS 94 N -0.56 -1.10 -0.60 0.28 3.86 -0.40 0.78 115.15 117.40 1aj3 h HIS 94 Ca 0.04 0.05 0.11 0.00 -1.16 0.00 0.00 60.37 59.41 1aj3 h HIS 94 Cb 0.61 0.51 -0.09 0.00 1.06 0.00 0.00 27.41 29.50 1aj3 h HIS 94 CO -0.34 -0.45 0.13 2.35 0.86 0.00 0.00 177.93 180.48 1aj3 h TRP 95 N -0.44 0.20 -0.27 2.45 -0.00 -0.22 -0.39 115.95 117.28 1aj3 h TRP 95 Ca 0.09 0.04 0.06 0.00 -0.00 0.00 0.00 58.89 59.07 1aj3 h TRP 95 Cb 0.60 0.00 -0.05 0.00 -0.00 0.00 0.00 29.16 29.71 1aj3 h TRP 95 CO -0.48 -0.03 -0.08 -0.22 -0.00 0.00 0.00 178.44 177.63 1aj3 h LYS 96 N 0.26 -0.03 -0.46 2.65 3.11 0.10 -0.75 116.57 121.45 1aj3 h LYS 96 Ca 0.31 0.00 0.09 0.00 -2.81 0.00 0.00 60.65 58.25 1aj3 h LYS 96 Cb 0.47 0.01 -0.08 0.00 -1.00 0.00 0.00 32.23 31.62 1aj3 h LYS 96 CO -0.40 -0.02 -0.09 1.49 -2.81 0.00 0.00 179.45 177.62 1aj3 h GLU 97 N -0.03 0.02 -0.26 1.90 4.57 0.73 -0.41 114.58 121.11 1aj3 h GLU 97 Ca 0.13 -0.00 0.05 0.00 -1.18 0.00 0.00 59.36 58.36 1aj3 h GLU 97 Cb 0.23 -0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 28.77 1aj3 h GLU 97 CO -0.29 0.01 -0.01 1.25 -1.18 0.00 0.00 179.01 178.79 1aj3 h LEU 98 N 0.02 -0.12 -0.31 1.64 6.46 -0.42 -0.96 115.31 121.62 1aj3 h LEU 98 Ca 0.22 0.06 0.07 0.00 -0.12 0.00 0.00 57.88 58.11 1aj3 h LEU 98 Cb 0.34 0.11 -0.07 0.00 -0.73 0.00 0.00 40.66 40.31 1aj3 h LEU 98 CO -0.45 -0.03 -0.15 0.50 -0.62 0.00 0.00 178.44 177.69 1aj3 h LYS 99 N 0.07 -0.09 0.02 1.25 3.64 0.09 0.60 116.57 122.15 1aj3 h LYS 99 Ca 0.12 0.01 0.03 0.00 -1.27 0.00 0.00 60.65 59.54 1aj3 h LYS 99 Cb 0.16 0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 31.96 1aj3 h LYS 99 CO -0.21 -0.06 -0.26 1.96 -2.27 0.00 0.00 179.45 178.61 1aj3 h GLN 100 N -0.10 -0.40 -0.75 1.90 1.08 -0.54 -1.39 115.11 114.92 1aj3 h GLN 100 Ca 0.16 0.03 0.12 0.00 -1.45 0.00 0.00 58.65 57.51 1aj3 h GLN 100 Cb 0.34 0.09 -0.09 0.00 -0.05 0.00 0.00 27.48 27.77 1aj3 h GLN 100 CO -0.38 -0.26 0.34 -0.07 -0.95 0.00 0.00 178.83 177.51 1aj3 h LEU 101 N -0.41 0.38 -0.22 1.46 3.38 -0.56 -1.07 115.31 118.27 1aj3 h LEU 101 Ca 0.06 0.09 0.04 0.00 0.09 0.00 0.00 57.88 58.15 1aj3 h LEU 101 Cb 0.48 0.04 -0.04 0.00 0.09 0.00 0.00 40.66 41.23 1aj3 h LEU 101 CO -0.21 0.18 -0.03 0.00 0.09 0.00 0.00 178.44 178.46 1aj3 h ALA 102 N 1.50 0.16 -0.44 1.53 0.00 -0.13 -1.03 119.26 120.85 1aj3 h ALA 102 Ca 0.39 0.08 0.06 0.00 0.00 0.00 0.00 54.91 55.44 1aj3 h ALA 102 Cb 0.53 0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.41 1aj3 h ALA 102 CO -0.35 -0.46 0.14 0.00 0.00 0.00 0.00 179.25 178.59 1aj3 h ALA 103 N 1.21 0.52 -0.25 0.00 0.00 -0.20 -2.15 119.26 118.39 1aj3 h ALA 103 Ca 0.10 0.06 0.06 0.00 0.00 0.00 0.00 54.91 55.13 1aj3 h ALA 103 Cb 0.15 0.05 -0.06 0.00 0.00 0.00 0.00 17.79 17.93 1aj3 h ALA 103 CO -0.21 -0.25 -0.13 0.00 0.00 0.00 0.00 179.25 178.66 1aj3 h ALA 104 N 1.30 0.07 -0.76 0.00 0.00 -0.59 -1.49 119.26 117.80 1aj3 h ALA 104 Ca 0.21 0.09 0.17 0.00 0.00 0.00 0.00 54.91 55.39 1aj3 h ALA 104 Cb 0.22 0.31 -0.13 0.00 0.00 0.00 0.00 17.79 18.19 1aj3 h ALA 104 CO -0.23 -0.54 -0.02 -0.09 0.00 0.00 0.00 179.25 178.37 1aj3 h ARG 105 N -0.10 0.09 -0.34 0.00 9.65 -0.56 0.11 114.38 123.22 1aj3 h ARG 105 Ca 0.13 -0.01 0.07 0.00 -1.10 0.00 0.00 59.98 59.07 1aj3 h ARG 105 Cb 0.31 -0.02 -0.06 0.00 -1.39 0.00 0.00 29.97 28.81 1aj3 h ARG 105 CO -0.32 0.06 -0.06 0.78 2.80 0.00 0.00 179.97 183.24 1aj3 h GLY 106 N 0.09 0.27 1.00 2.80 0.00 -0.95 -3.51 103.07 102.78 1aj3 h GLY 106 Ca 0.41 0.09 0.00 0.00 0.00 0.00 0.00 47.33 47.83 1aj3 h GLY 106 CO -0.68 -0.11 0.00 -1.06 0.00 0.00 0.00 176.54 174.69