#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 0.90 -0.66 1.57 3.07 -2.05 -0.62 115.11 117.32 1aj3 h GLN 11 Ca 0.00 -0.05 0.07 0.00 0.09 0.00 0.00 58.65 58.75 1aj3 h GLN 11 Cb 0.00 -0.20 -0.06 0.00 0.08 0.00 0.00 27.48 27.30 1aj3 h GLN 11 CO 0.00 0.60 0.35 0.35 0.09 0.00 0.00 178.83 180.22 1aj3 h PHE 12 N 0.93 0.64 -0.48 0.06 3.57 -2.01 0.61 116.94 120.26 1aj3 h PHE 12 Ca 0.38 0.03 0.10 0.00 3.53 0.00 0.00 57.97 62.00 1aj3 h PHE 12 Cb 0.20 -0.19 -0.10 0.00 2.79 0.00 0.00 35.95 38.66 1aj3 h PHE 12 CO -0.04 0.29 -0.17 0.35 -2.23 0.00 0.00 178.31 176.51 1aj3 h PHE 13 N 0.64 -0.41 0.12 0.41 3.04 -1.56 0.36 116.94 119.53 1aj3 h PHE 13 Ca 0.30 0.05 0.02 0.00 3.98 0.00 0.00 57.97 62.32 1aj3 h PHE 13 Cb 0.23 0.26 -0.03 0.00 2.56 0.00 0.00 35.95 38.96 1aj3 h PHE 13 CO -0.09 -0.26 -0.22 -0.09 -2.02 0.00 0.00 178.31 175.63 1aj3 h ARG 14 N -0.06 -0.40 -0.57 1.11 9.65 -0.64 -0.70 114.38 122.77 1aj3 h ARG 14 Ca 0.23 0.03 0.11 0.00 -1.10 0.00 0.00 59.98 59.25 1aj3 h ARG 14 Cb 0.42 0.09 -0.11 0.00 -1.39 0.00 0.00 29.97 28.98 1aj3 h ARG 14 CO -0.53 -0.27 -0.11 -0.44 2.80 0.00 0.00 179.97 181.42 1aj3 h ASP 15 N -0.41 -0.47 -0.12 -3.80 3.32 0.78 0.20 116.42 115.92 1aj3 h ASP 15 Ca 0.03 0.16 0.04 0.00 0.02 0.00 0.00 57.03 57.28 1aj3 h ASP 15 Cb 0.43 0.33 -0.05 0.00 0.22 0.00 0.00 39.33 40.26 1aj3 h ASP 15 CO -0.12 -0.17 -0.20 0.24 -1.72 0.00 0.00 179.24 177.27 1aj3 h MET 16 N 0.02 -0.24 -0.67 3.56 2.86 0.24 -1.04 114.93 119.66 1aj3 h MET 16 Ca 0.28 0.02 0.10 0.00 -2.06 0.00 0.00 59.70 58.03 1aj3 h MET 16 Cb 0.43 0.05 -0.07 0.00 0.06 0.00 0.00 31.60 32.07 1aj3 h MET 16 CO -0.56 -0.16 0.30 0.22 1.06 0.00 0.00 176.91 177.76 1aj3 h ASP 17 N -0.25 0.35 -0.82 1.22 1.82 0.29 -0.34 116.42 118.67 1aj3 h ASP 17 Ca 0.10 0.07 0.15 0.00 -0.39 0.00 0.00 57.03 56.96 1aj3 h ASP 17 Cb 0.39 0.02 -0.10 0.00 0.68 0.00 0.00 39.33 40.33 1aj3 h ASP 17 CO -0.27 0.19 0.39 0.44 -1.61 0.00 0.00 179.24 178.39 1aj3 h ASP 18 N 0.51 0.44 0.60 2.28 5.19 0.60 0.62 116.42 126.66 1aj3 h ASP 18 Ca 0.34 0.10 -0.03 0.00 -0.62 0.00 0.00 57.03 56.82 1aj3 h ASP 18 Cb 0.40 0.04 0.01 0.00 0.18 0.00 0.00 39.33 39.95 1aj3 h ASP 18 CO -0.30 0.17 -0.29 -0.33 -3.12 0.00 0.00 179.24 175.38 1aj3 h GLU 19 N 0.55 -0.78 -1.08 3.56 3.07 -0.29 0.30 114.58 119.91 1aj3 h GLU 19 Ca 0.45 0.05 0.31 0.00 -0.50 0.00 0.00 59.36 59.68 1aj3 h GLU 19 Cb 0.67 0.18 -0.12 0.00 -0.84 0.00 0.00 28.75 28.64 1aj3 h GLU 19 CO -0.39 -0.48 0.66 0.93 -1.40 0.00 0.00 179.01 178.33 1aj3 h GLU 20 N -1.16 0.34 -0.23 2.33 4.39 -0.66 0.96 114.58 120.56 1aj3 h GLU 20 Ca -0.08 -0.02 -0.05 0.00 0.34 0.00 0.00 59.36 59.54 1aj3 h GLU 20 Cb 0.65 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.22 1aj3 h GLU 20 CO 0.14 0.23 -0.07 0.77 -1.16 0.00 0.00 179.01 178.92 1aj3 h SER 21 N 0.35 0.45 -0.82 1.42 0.02 0.47 -2.97 113.55 112.47 1aj3 h SER 21 Ca 0.68 -0.38 0.17 0.00 -0.84 0.00 0.00 61.79 61.43 1aj3 h SER 21 Cb 1.70 -0.12 -0.11 0.00 0.14 0.00 0.00 62.40 64.00 1aj3 h SER 21 CO -0.43 0.72 0.33 -0.25 -1.14 0.00 0.00 176.83 176.07 1aj3 h TRP 22 N 0.17 0.55 0.03 3.45 7.01 0.48 0.20 115.95 127.85 1aj3 h TRP 22 Ca 0.06 0.04 0.02 0.00 2.11 0.00 0.00 58.89 61.11 1aj3 h TRP 22 Cb 0.53 -0.12 -0.05 0.00 -2.10 0.00 0.00 29.16 27.42 1aj3 h TRP 22 CO 0.05 0.01 -0.53 0.82 -2.79 0.00 0.00 178.44 176.01 1aj3 h ILE 23 N 0.42 0.02 -0.75 2.65 1.08 -1.02 0.28 117.51 120.18 1aj3 h ILE 23 Ca 0.48 0.00 0.10 0.00 -0.39 0.00 0.00 64.86 65.05 1aj3 h ILE 23 Cb 0.81 0.02 -0.08 0.00 -3.07 0.00 0.00 36.82 34.50 1aj3 h ILE 23 CO -0.47 0.00 0.37 0.50 -0.69 0.00 0.00 178.15 177.87 1aj3 h LYS 24 N -0.69 0.60 -0.52 2.37 3.11 -1.20 -0.56 116.57 119.67 1aj3 h LYS 24 Ca 0.01 -0.04 0.03 0.00 -2.81 0.00 0.00 60.65 57.85 1aj3 h LYS 24 Cb 0.73 -0.13 -0.04 0.00 -1.00 0.00 0.00 32.23 31.79 1aj3 h LYS 24 CO -0.34 0.40 0.29 0.93 -2.81 0.00 0.00 179.45 177.92 1aj3 h GLU 25 N 0.62 0.55 0.05 1.90 3.07 0.11 -0.20 114.58 120.68 1aj3 h GLU 25 Ca 0.38 -0.03 -0.00 0.00 -0.50 0.00 0.00 59.36 59.20 1aj3 h GLU 25 Cb 0.42 -0.12 0.00 0.00 -0.84 0.00 0.00 28.75 28.21 1aj3 h GLU 25 CO -0.29 0.36 -0.02 -0.22 -1.40 0.00 0.00 179.01 177.44 1aj3 h LYS 26 N 0.57 -0.07 -0.83 2.33 1.63 0.48 -0.07 116.57 120.61 1aj3 h LYS 26 Ca 0.22 0.00 0.17 0.00 -0.85 0.00 0.00 60.65 60.20 1aj3 h LYS 26 Cb 0.08 0.02 -0.11 0.00 -0.60 0.00 0.00 32.23 31.62 1aj3 h LYS 26 CO -0.13 0.10 0.37 -0.22 -3.45 0.00 0.00 179.45 176.12 1aj3 h LYS 27 N -0.23 0.46 -0.65 1.90 3.11 -0.81 0.32 116.57 120.67 1aj3 h LYS 27 Ca -0.01 -0.03 -0.07 0.00 -2.81 0.00 0.00 60.65 57.74 1aj3 h LYS 27 Cb 0.20 -0.10 -0.03 0.00 -1.00 0.00 0.00 32.23 31.30 1aj3 h LYS 27 CO 0.01 0.30 0.15 -0.07 -2.81 0.00 0.00 179.45 177.03 1aj3 h LEU 28 N 0.47 0.98 -0.61 5.20 -0.00 -0.61 -2.68 115.31 118.06 1aj3 h LEU 28 Ca 0.48 -0.20 0.00 0.00 -0.00 0.00 0.00 57.88 58.16 1aj3 h LEU 28 Cb 0.79 -0.26 -0.03 0.00 -0.00 0.00 0.00 40.66 41.17 1aj3 h LEU 28 CO -0.44 0.95 0.39 0.25 -0.00 0.00 0.00 178.44 179.59 1aj3 h LEU 29 N 0.98 0.71 -1.07 1.67 5.85 0.15 -1.95 115.31 121.66 1aj3 h LEU 29 Ca 0.21 -0.03 0.08 0.00 0.84 0.00 0.00 57.88 58.98 1aj3 h LEU 29 Cb 0.37 -0.18 -0.07 0.00 0.37 0.00 0.00 40.66 41.15 1aj3 h LEU 29 CO 0.00 0.53 0.62 1.62 -0.34 0.00 0.00 178.44 180.87 1aj3 h VAL 30 N 0.83 1.03 -0.47 1.05 3.04 -0.75 0.91 116.25 121.89 1aj3 h VAL 30 Ca 0.22 -0.37 -0.04 0.00 -1.01 0.00 0.00 66.70 65.51 1aj3 h VAL 30 Cb -0.08 -0.13 -0.02 0.00 -2.01 0.00 0.00 31.29 29.05 1aj3 h VAL 30 CO -0.05 0.19 0.13 0.28 -1.01 0.00 0.00 177.57 177.12 1aj3 h SER 31 N 1.06 0.64 -0.12 3.17 0.02 -1.11 -2.79 113.55 114.43 1aj3 h SER 31 Ca 0.44 -0.09 -0.14 0.00 -0.84 0.00 0.00 61.79 61.15 1aj3 h SER 31 Cb 0.29 -0.17 0.01 0.00 0.14 0.00 0.00 62.40 62.66 1aj3 h SER 31 CO -0.19 0.62 -0.48 0.28 -1.14 0.00 0.00 176.83 175.93 1aj3 h SER 32 N 0.68 0.62 0.00 3.07 0.02 -0.61 -3.47 113.55 113.86 1aj3 h SER 32 Ca 0.16 -0.62 0.00 0.00 -0.84 0.00 0.00 61.79 60.48 1aj3 h SER 32 Cb 0.23 -0.18 0.00 0.00 0.14 0.00 0.00 62.40 62.58 1aj3 h SER 32 CO -0.01 1.14 0.00 -0.62 -1.14 0.00 0.00 176.83 176.21 1aj3 n GLU 33 N -4.24 0.00 -2.12 3.45 -0.58 0.13 -4.91 120.64 112.37 1aj3 n GLU 33 Ca -0.08 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.66 1aj3 n GLU 33 Cb 0.58 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.45 1aj3 n GLU 33 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1aj3 n ASP 34 N 0.00 -8.96 -3.25 1.62 5.75 -0.32 -4.77 116.55 106.63 1aj3 n ASP 34 Ca 0.00 1.49 -0.12 0.00 -0.01 0.00 0.00 54.79 56.16 1aj3 n ASP 34 Cb 0.00 -5.00 0.04 0.00 -1.03 0.00 0.00 41.12 35.13 1aj3 n ASP 34 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1aj3 n TYR 35 N 1.83 -2.58 -1.34 2.11 4.19 -1.26 -4.80 117.16 115.31 1aj3 n TYR 35 Ca 0.00 0.91 0.18 0.00 3.31 0.00 0.00 57.90 62.30 1aj3 n TYR 35 Cb 0.00 -4.00 -0.05 0.00 0.49 0.00 0.00 39.34 35.78 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 1aj3 n GLY 36 N -1.49 -1.94 3.62 2.98 0.00 -1.26 -4.97 105.19 102.13 1aj3 n GLY 36 Ca -0.06 -1.02 -0.01 0.00 0.00 0.00 0.00 46.02 44.94 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 -2.49 0.55 0.12 1.61 3.00 -1.26 -4.80 118.95 115.68 1aj3 s ARG 37 Ca 0.00 1.38 0.03 0.00 -1.00 0.00 0.00 55.73 56.14 1aj3 s ARG 37 Cb 0.00 0.82 -0.19 0.00 0.00 0.00 0.00 34.95 35.58 1aj3 s ARG 37 CO 0.00 -0.19 1.26 0.38 0.00 0.00 0.00 175.30 176.76 1aj3 h ASP 38 N 7.93 0.16 0.00 -2.12 3.04 -2.00 -3.47 116.42 119.95 1aj3 h ASP 38 Ca -0.18 -0.16 0.00 0.00 -3.24 0.00 0.00 57.03 53.45 1aj3 h ASP 38 Cb 1.10 -0.05 0.00 0.00 -1.04 0.00 0.00 39.33 39.34 1aj3 h ASP 38 CO 0.10 1.09 0.00 -0.11 -2.04 0.00 0.00 179.24 178.28 1aj3 n LEU 39 N -3.46 0.00 -3.01 0.15 7.94 -1.26 -5.12 117.00 112.24 1aj3 n LEU 39 Ca -0.03 0.00 -0.15 0.00 -1.11 0.00 0.00 56.01 54.72 1aj3 n LEU 39 Cb 0.94 0.00 -0.02 0.00 0.53 0.00 0.00 43.42 44.86 1aj3 n LEU 39 CO 0.49 0.00 -0.06 1.07 -1.11 0.00 0.00 177.39 177.78 1aj3 n THR 40 N 0.00 -0.45 -0.38 1.96 5.66 -1.26 -5.03 114.28 114.77 1aj3 n THR 40 Ca 0.00 -2.49 -0.03 0.00 -3.05 0.00 0.00 64.05 58.48 1aj3 n THR 40 Cb 0.00 -0.22 0.01 0.00 -1.55 0.00 0.00 70.33 68.57 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 2.11 -2.13 0.43 1.09 0.00 -1.26 0.11 105.19 105.53 1aj3 n GLY 41 Ca 0.19 1.11 -0.14 0.00 0.00 0.00 0.00 46.02 47.17 1aj3 n GLY 41 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 1aj3 h VAL 42 N 0.00 0.00 0.00 1.61 -1.51 -1.99 0.65 116.25 115.01 1aj3 h VAL 42 Ca 0.29 0.00 -0.03 0.00 -1.23 0.00 0.00 66.70 65.74 1aj3 h VAL 42 Cb 0.54 0.00 -0.00 0.00 -2.13 0.00 0.00 31.29 29.69 1aj3 h VAL 42 CO -0.95 0.00 -0.12 1.56 -1.23 0.00 0.00 177.57 176.82 1aj3 h GLN 43 N -0.57 0.00 -0.08 5.19 1.08 -1.85 -1.99 115.11 116.89 1aj3 h GLN 43 Ca 0.02 0.00 -0.16 0.00 -1.45 0.00 0.00 58.65 57.06 1aj3 h GLN 43 Cb 0.63 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.06 1aj3 h GLN 43 CO -0.35 0.12 -0.65 -0.97 -0.95 0.00 0.00 178.83 176.03 1aj3 h ASN 44 N 0.00 0.38 0.63 1.46 -1.24 0.12 -1.96 115.58 114.97 1aj3 h ASN 44 Ca -0.00 -0.23 -0.03 0.00 0.71 0.00 0.00 56.30 56.75 1aj3 h ASN 44 Cb 0.46 -0.11 0.01 0.00 0.73 0.00 0.00 38.32 39.41 1aj3 h ASN 44 CO 0.02 0.93 -0.30 0.25 -1.29 0.00 0.00 177.43 177.03 1aj3 h LEU 45 N 0.23 -0.72 -0.99 0.34 6.46 0.10 0.29 115.31 121.04 1aj3 h LEU 45 Ca -0.01 -0.00 0.10 0.00 -0.12 0.00 0.00 57.88 57.84 1aj3 h LEU 45 Cb 1.19 0.19 -0.08 0.00 -0.73 0.00 0.00 40.66 41.23 1aj3 h LEU 45 CO 0.11 -0.46 0.62 0.03 -0.62 0.00 0.00 178.44 178.12 1aj3 h ARG 46 N -0.93 1.01 -0.46 1.25 3.08 -1.56 -0.61 114.38 116.15 1aj3 h ARG 46 Ca -0.09 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 59.89 1aj3 h ARG 46 Cb 0.68 -0.23 -0.02 0.00 0.08 0.00 0.00 29.97 30.48 1aj3 h ARG 46 CO 0.14 0.67 0.25 -0.22 -1.07 0.00 0.00 179.97 179.74 1aj3 h LYS 47 N 1.04 0.64 -0.03 0.04 3.11 -1.01 -1.39 116.57 118.96 1aj3 h LYS 47 Ca 0.47 -0.07 0.01 0.00 -2.81 0.00 0.00 60.65 58.25 1aj3 h LYS 47 Cb 0.37 -0.12 -0.01 0.00 -1.00 0.00 0.00 32.23 31.46 1aj3 h LYS 47 CO -0.23 0.50 -0.05 0.87 -2.81 0.00 0.00 179.45 177.73 1aj3 h LYS 48 N 0.60 -0.07 -0.20 1.90 1.57 0.92 -1.06 116.57 120.23 1aj3 h LYS 48 Ca 0.16 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 59.00 1aj3 h LYS 48 Cb 0.05 0.02 -0.07 0.00 0.08 0.00 0.00 32.23 32.31 1aj3 h LYS 48 CO -0.03 -0.05 -0.28 1.25 -0.57 0.00 0.00 179.45 179.78 1aj3 h HIS 49 N -0.07 -0.75 -0.49 -1.35 -0.00 -0.90 0.19 115.15 111.78 1aj3 h HIS 49 Ca 0.03 0.04 0.09 0.00 -0.00 0.00 0.00 60.37 60.53 1aj3 h HIS 49 Cb 0.11 0.36 -0.07 0.00 -0.00 0.00 0.00 27.41 27.81 1aj3 h HIS 49 CO -0.13 -0.35 0.05 0.87 -0.00 0.00 0.00 177.93 178.36 1aj3 h LYS 50 N -0.31 0.17 -0.85 5.26 6.56 -0.97 0.75 116.57 127.19 1aj3 h LYS 50 Ca 0.12 -0.01 0.04 0.00 -1.06 0.00 0.00 60.65 59.74 1aj3 h LYS 50 Cb 0.50 -0.04 -0.05 0.00 -0.57 0.00 0.00 32.23 32.07 1aj3 h LYS 50 CO -0.38 0.11 0.56 0.00 -2.06 0.00 0.00 179.45 177.68 1aj3 h ARG 51 N 0.17 1.00 0.32 3.15 2.47 -0.14 -2.24 114.38 119.12 1aj3 h ARG 51 Ca 0.25 -0.06 -0.01 0.00 -1.26 0.00 0.00 59.98 58.89 1aj3 h ARG 51 Cb 0.36 -0.23 0.00 0.00 -1.65 0.00 0.00 29.97 28.45 1aj3 h ARG 51 CO -0.37 0.66 -0.17 1.25 0.56 0.00 0.00 179.97 181.91 1aj3 h LEU 52 N 1.03 -0.41 -0.51 3.04 6.46 0.16 -1.21 115.31 123.88 1aj3 h LEU 52 Ca 0.34 0.02 0.10 0.00 -0.12 0.00 0.00 57.88 58.22 1aj3 h LEU 52 Cb 0.06 0.11 -0.09 0.00 -0.73 0.00 0.00 40.66 40.01 1aj3 h LEU 52 CO -0.10 -0.28 -0.03 -0.33 -0.62 0.00 0.00 178.44 177.07 1aj3 h GLU 53 N -0.46 0.08 -0.09 1.25 5.08 -0.72 0.27 114.58 120.00 1aj3 h GLU 53 Ca -0.04 -0.00 0.04 0.00 -1.00 0.00 0.00 59.36 58.35 1aj3 h GLU 53 Cb 0.36 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.55 1aj3 h GLU 53 CO 0.06 0.05 -0.17 0.00 -1.00 0.00 0.00 179.01 177.96 1aj3 h ALA 54 N 1.47 -0.13 -0.24 3.43 0.00 -1.15 -1.08 119.26 121.56 1aj3 h ALA 54 Ca 0.25 0.04 0.04 0.00 0.00 0.00 0.00 54.91 55.24 1aj3 h ALA 54 Cb 0.39 0.32 -0.04 0.00 0.00 0.00 0.00 17.79 18.46 1aj3 h ALA 54 CO -0.45 -0.63 0.01 1.49 0.00 0.00 0.00 179.25 179.67 1aj3 h GLU 55 N -0.23 0.09 -1.00 0.00 4.81 -0.22 -1.99 114.58 116.04 1aj3 h GLU 55 Ca 0.08 -0.01 0.19 0.00 -0.13 0.00 0.00 59.36 59.50 1aj3 h GLU 55 Cb 0.35 -0.02 -0.11 0.00 0.63 0.00 0.00 28.75 29.60 1aj3 h GLU 55 CO -0.22 0.06 0.61 1.25 -0.73 0.00 0.00 179.01 179.98 1aj3 h LEU 56 N 0.09 0.76 -0.31 1.64 5.85 0.07 0.11 115.31 123.53 1aj3 h LEU 56 Ca 0.11 0.10 0.05 0.00 0.84 0.00 0.00 57.88 58.98 1aj3 h LEU 56 Cb 0.14 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.09 1aj3 h LEU 56 CO -0.18 0.26 0.04 0.00 -0.34 0.00 0.00 178.44 178.21 1aj3 h ALA 57 N 1.65 0.31 0.00 1.25 0.00 -0.42 -0.96 119.26 121.08 1aj3 h ALA 57 Ca 0.58 0.07 -0.08 0.00 0.00 0.00 0.00 54.91 55.48 1aj3 h ALA 57 Cb 0.94 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 1aj3 h ALA 57 CO -0.38 -0.37 -0.40 0.00 0.00 0.00 0.00 179.25 178.10 1aj3 h ALA 58 N 1.24 0.82 0.00 0.00 0.00 -1.24 -3.20 119.26 116.89 1aj3 h ALA 58 Ca 0.15 -0.36 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 1aj3 h ALA 58 Cb 0.17 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1aj3 h ALA 58 CO -0.21 0.50 -0.48 0.45 0.00 0.00 0.00 179.25 179.50 1aj3 h HIS 59 N 0.00 0.00 0.64 0.00 -0.00 -0.32 -2.27 115.15 113.20 1aj3 h HIS 59 Ca -0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 60.37 60.34 1aj3 h HIS 59 Cb 1.14 0.00 -0.00 0.00 -0.00 0.00 0.00 27.41 28.55 1aj3 h HIS 59 CO 0.00 0.48 -0.38 0.93 -0.00 0.00 0.00 177.93 178.96 1aj3 h GLU 60 N 0.00 -0.91 -0.23 2.45 3.07 -1.19 0.65 114.58 118.42 1aj3 h GLU 60 Ca -0.00 0.06 0.03 0.00 -0.50 0.00 0.00 59.36 58.94 1aj3 h GLU 60 Cb 1.06 0.21 -0.03 0.00 -0.84 0.00 0.00 28.75 29.15 1aj3 h GLU 60 CO 0.06 -0.61 0.07 -1.35 -1.40 0.00 0.00 179.01 175.78 1aj3 h PRO 61 N -0.95 0.17 0.62 2.33 0.11 -1.73 -1.27 132.00 131.29 1aj3 h PRO 61 Ca -0.09 -0.01 -0.03 0.00 0.11 0.00 0.00 66.00 65.98 1aj3 h PRO 61 Cb 0.75 -0.04 0.01 0.00 0.11 0.00 0.00 31.00 31.83 1aj3 h PRO 61 CO 0.09 0.11 -0.30 0.00 -0.21 0.00 0.00 178.00 177.70 1aj3 h ALA 62 N 1.15 -0.84 -0.24 -0.75 0.00 -1.35 -1.29 119.26 115.94 1aj3 h ALA 62 Ca 0.10 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.87 1aj3 h ALA 62 Cb 0.08 0.32 -0.05 0.00 0.00 0.00 0.00 17.79 18.14 1aj3 h ALA 62 CO -0.11 -0.95 -0.06 0.82 0.00 0.00 0.00 179.25 178.94 1aj3 h ILE 63 N -0.88 0.75 -0.38 0.00 1.08 0.33 -2.19 117.51 116.22 1aj3 h ILE 63 Ca -0.09 0.00 0.07 0.00 -0.39 0.00 0.00 64.86 64.46 1aj3 h ILE 63 Cb 0.66 0.75 -0.07 0.00 -3.07 0.00 0.00 36.82 35.09 1aj3 h ILE 63 CO 0.14 0.00 -0.07 -0.61 -0.69 0.00 0.00 178.15 176.92 1aj3 h GLN 64 N -0.01 0.02 -0.81 2.37 -0.00 -1.20 -1.34 115.11 114.15 1aj3 h GLN 64 Ca 0.12 -0.00 0.20 0.00 -0.00 0.00 0.00 58.65 58.96 1aj3 h GLN 64 Cb 0.18 -0.00 -0.14 0.00 0.00 0.00 0.00 27.48 27.52 1aj3 h GLN 64 CO -0.25 0.01 0.10 0.78 0.00 0.00 0.00 178.83 179.47 1aj3 h GLY 65 N 0.02 1.06 0.74 2.39 0.00 -0.59 0.14 103.07 106.82 1aj3 h GLY 65 Ca 0.18 0.05 -0.02 0.00 0.00 0.00 0.00 47.33 47.55 1aj3 h GLY 65 CO -0.37 -0.32 -0.40 -2.08 0.00 0.00 0.00 176.54 173.37 1aj3 h VAL 66 N 0.15 0.19 -0.50 4.60 2.07 -0.99 0.08 116.25 121.85 1aj3 h VAL 66 Ca 0.47 0.00 0.10 0.00 0.82 0.00 0.00 66.70 68.09 1aj3 h VAL 66 Cb 0.88 0.19 -0.10 0.00 -1.52 0.00 0.00 31.29 30.74 1aj3 h VAL 66 CO -0.67 0.00 -0.20 0.25 0.02 0.00 0.00 177.57 176.97 1aj3 h LEU 67 N -0.92 -0.71 -0.19 2.57 6.46 -0.83 0.18 115.31 121.87 1aj3 h LEU 67 Ca -0.06 0.18 0.05 0.00 -0.12 0.00 0.00 57.88 57.93 1aj3 h LEU 67 Cb 0.77 0.40 -0.06 0.00 -0.73 0.00 0.00 40.66 41.04 1aj3 h LEU 67 CO 0.02 -0.23 -0.23 -0.78 -0.62 0.00 0.00 178.44 176.60 1aj3 h ASP 68 N -0.09 -0.74 -0.39 1.25 3.58 -0.47 0.17 116.42 119.73 1aj3 h ASP 68 Ca 0.24 0.13 0.05 0.00 0.42 0.00 0.00 57.03 57.86 1aj3 h ASP 68 Cb 0.45 0.34 -0.04 0.00 1.72 0.00 0.00 39.33 41.80 1aj3 h ASP 68 CO -0.56 -0.28 0.14 0.74 -2.88 0.00 0.00 179.24 176.40 1aj3 h THR 69 N -0.27 0.89 -0.79 2.25 2.02 0.34 -1.78 112.91 115.57 1aj3 h THR 69 Ca 0.12 -0.11 0.09 0.00 0.77 0.00 0.00 66.41 67.28 1aj3 h THR 69 Cb 0.45 0.56 -0.07 0.00 -1.74 0.00 0.00 68.15 67.35 1aj3 h THR 69 CO -0.35 0.06 0.45 1.23 0.37 0.00 0.00 175.52 177.28 1aj3 h GLY 70 N 0.31 1.22 0.87 2.16 0.00 0.08 -1.02 103.07 106.69 1aj3 h GLY 70 Ca 0.18 -0.30 0.04 0.00 0.00 0.00 0.00 47.33 47.25 1aj3 h GLY 70 CO -0.18 0.14 0.66 1.70 0.00 0.00 0.00 176.54 178.85 1aj3 h LYS 71 N 0.77 1.22 -0.31 4.80 3.64 -0.16 -2.68 116.57 123.85 1aj3 h LYS 71 Ca 0.38 -0.07 0.07 0.00 -1.27 0.00 0.00 60.65 59.75 1aj3 h LYS 71 Cb 0.33 -0.28 -0.08 0.00 -0.41 0.00 0.00 32.23 31.79 1aj3 h LYS 71 CO -0.24 0.81 -0.33 0.87 -2.27 0.00 0.00 179.45 178.30 1aj3 h LYS 72 N 1.26 -0.29 -0.41 1.90 1.57 -0.53 -0.47 116.57 119.60 1aj3 h LYS 72 Ca 0.40 0.02 0.07 0.00 -1.87 0.00 0.00 60.65 59.27 1aj3 h LYS 72 Cb 0.02 0.07 -0.06 0.00 0.08 0.00 0.00 32.23 32.34 1aj3 h LYS 72 CO -0.13 -0.19 0.05 -0.07 -0.57 0.00 0.00 179.45 178.54 1aj3 h LEU 73 N -0.30 -0.07 -0.69 2.94 4.07 -1.42 -1.46 115.31 118.38 1aj3 h LEU 73 Ca 0.15 0.08 0.12 0.00 0.08 0.00 0.00 57.88 58.31 1aj3 h LEU 73 Cb 0.54 0.13 -0.09 0.00 1.08 0.00 0.00 40.66 42.32 1aj3 h LEU 73 CO -0.48 0.00 0.26 0.77 -1.08 0.00 0.00 178.44 177.91 1aj3 h SER 74 N 0.17 0.23 -0.87 -0.43 4.64 -1.03 -0.29 113.55 115.97 1aj3 h SER 74 Ca 0.20 0.10 -0.03 0.00 -0.47 0.00 0.00 61.79 61.59 1aj3 h SER 74 Cb 0.27 0.08 -0.04 0.00 -0.31 0.00 0.00 62.40 62.40 1aj3 h SER 74 CO -0.29 0.11 0.44 0.44 -0.87 0.00 0.00 176.83 176.65 1aj3 h ASP 75 N 0.42 1.11 -0.27 4.97 3.32 -0.15 -2.72 116.42 123.11 1aj3 h ASP 75 Ca 0.37 -0.12 -0.01 0.00 0.02 0.00 0.00 57.03 57.29 1aj3 h ASP 75 Cb 0.52 -0.29 -0.01 0.00 0.22 0.00 0.00 39.33 39.78 1aj3 h ASP 75 CO -0.37 0.92 0.14 0.44 -1.72 0.00 0.00 179.24 178.65 1aj3 h ASP 76 N 1.22 0.34 -3.05 6.45 5.19 -0.24 -3.45 116.42 122.88 1aj3 h ASP 76 Ca 0.30 -0.10 0.07 0.00 -0.62 0.00 0.00 57.03 56.68 1aj3 h ASP 76 Cb 0.09 -0.09 -0.26 0.00 0.18 0.00 0.00 39.33 39.25 1aj3 h ASP 76 CO -0.04 0.35 0.40 0.54 -3.12 0.00 0.00 179.24 177.36 1aj3 s ASN 77 N -5.58 -0.50 -0.10 6.45 2.20 -0.32 -5.07 114.94 112.02 1aj3 s ASN 77 Ca -0.13 0.91 -0.07 0.00 -0.94 0.00 0.00 52.86 52.63 1aj3 s ASN 77 Cb 0.09 1.01 -0.27 0.00 -2.00 0.00 0.00 41.25 40.08 1aj3 s ASN 77 CO 0.71 -0.15 0.44 0.74 -2.94 0.00 0.00 177.10 175.90 1aj3 h THR 78 N 4.04 0.70 -1.26 0.54 2.02 -1.80 -3.36 112.91 113.79 1aj3 h THR 78 Ca -0.28 -2.39 -0.43 0.00 0.77 0.00 0.00 66.41 64.07 1aj3 h THR 78 Cb 1.18 2.56 -0.01 0.00 -1.74 0.00 0.00 68.15 70.15 1aj3 h THR 78 CO 0.13 0.88 1.54 -0.38 0.37 0.00 0.00 175.52 178.07 1aj3 n ILE 79 N -3.49 -0.07 0.00 3.11 2.08 -1.26 -0.82 119.36 118.91 1aj3 n ILE 79 Ca -0.30 -0.67 0.00 0.00 0.56 0.00 0.00 62.75 62.35 1aj3 n ILE 79 Cb 1.05 -2.38 0.00 0.00 -0.75 0.00 0.00 39.64 37.56 1aj3 n ILE 79 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1aj3 n GLY 80 N 6.13 2.15 0.17 7.39 0.00 -1.26 -4.91 105.19 114.86 1aj3 n GLY 80 Ca 0.42 -0.76 0.04 0.00 0.00 0.00 0.00 46.02 45.73 1aj3 n GLY 80 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1aj3 h LYS 81 N 0.00 0.00 -0.98 1.61 6.56 -1.19 -3.30 116.57 119.26 1aj3 h LYS 81 Ca 0.00 0.00 0.25 0.00 -1.06 0.00 0.00 60.65 59.84 1aj3 h LYS 81 Cb 0.00 0.00 -0.18 0.00 -0.57 0.00 0.00 32.23 31.48 1aj3 h LYS 81 CO 0.00 0.45 -0.03 0.93 -2.06 0.00 0.00 179.45 178.74 1aj3 h GLU 82 N 0.00 0.01 0.12 3.15 4.39 -1.85 0.11 114.58 120.51 1aj3 h GLU 82 Ca -0.00 -0.00 0.01 0.00 0.34 0.00 0.00 59.36 59.71 1aj3 h GLU 82 Cb 1.10 -0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.70 1aj3 h GLU 82 CO 0.06 0.01 -0.53 1.49 -1.16 0.00 0.00 179.01 178.87 1aj3 h GLU 83 N 0.01 -0.73 -0.64 2.33 4.22 -1.90 0.17 114.58 118.03 1aj3 h GLU 83 Ca 0.57 0.05 0.08 0.00 0.08 0.00 0.00 59.36 60.14 1aj3 h GLU 83 Cb 1.12 0.17 -0.06 0.00 0.50 0.00 0.00 28.75 30.47 1aj3 h GLU 83 CO -0.93 -0.49 0.31 0.82 -2.18 0.00 0.00 179.01 176.54 1aj3 h ILE 84 N -0.76 0.88 -0.82 2.32 2.04 -1.12 -1.09 117.51 118.96 1aj3 h ILE 84 Ca -0.01 -0.19 0.11 0.00 1.00 0.00 0.00 64.86 65.77 1aj3 h ILE 84 Cb 0.76 0.27 -0.08 0.00 -0.74 0.00 0.00 36.82 37.04 1aj3 h ILE 84 CO -0.29 0.10 0.45 1.56 0.00 0.00 0.00 178.15 179.97 1aj3 h GLN 85 N 0.56 0.71 -0.03 2.37 7.50 -0.10 0.36 115.11 126.48 1aj3 h GLN 85 Ca 0.31 -0.04 0.00 0.00 0.50 0.00 0.00 58.65 59.41 1aj3 h GLN 85 Cb 0.29 -0.16 -0.00 0.00 0.05 0.00 0.00 27.48 27.65 1aj3 h GLN 85 CO -0.24 0.47 0.02 0.37 -1.50 0.00 0.00 178.83 177.95 1aj3 h GLN 86 N 0.74 0.04 -0.24 1.46 -0.00 0.56 0.11 115.11 117.77 1aj3 h GLN 86 Ca 0.41 -0.00 -0.00 0.00 -0.00 0.00 0.00 58.65 59.05 1aj3 h GLN 86 Cb 0.43 -0.01 -0.01 0.00 0.00 0.00 0.00 27.48 27.89 1aj3 h GLN 86 CO -0.28 0.04 0.13 0.00 0.00 0.00 0.00 178.83 178.72 1aj3 h ARG 87 N 0.03 0.34 -0.76 1.69 3.08 -0.69 -2.19 114.38 115.87 1aj3 h ARG 87 Ca 0.01 -0.04 0.08 0.00 0.07 0.00 0.00 59.98 60.10 1aj3 h ARG 87 Cb 0.01 -0.07 -0.07 0.00 0.08 0.00 0.00 29.97 29.92 1aj3 h ARG 87 CO -0.00 0.30 0.43 1.25 -1.07 0.00 0.00 179.97 180.88 1aj3 h LEU 88 N 0.28 0.61 -1.11 3.04 5.85 -0.09 -0.05 115.31 123.85 1aj3 h LEU 88 Ca 0.09 0.04 0.04 0.00 0.84 0.00 0.00 57.88 58.89 1aj3 h LEU 88 Cb 0.06 -0.07 -0.06 0.00 0.37 0.00 0.00 40.66 40.96 1aj3 h LEU 88 CO -0.01 0.36 0.61 0.00 -0.34 0.00 0.00 178.44 179.06 1aj3 h ALA 89 N 1.42 1.43 -0.48 1.25 0.00 -0.38 -1.37 119.26 121.14 1aj3 h ALA 89 Ca 0.36 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.18 1aj3 h ALA 89 Cb 0.30 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1aj3 h ALA 89 CO -0.23 0.46 0.11 1.96 0.00 0.00 0.00 179.25 181.55 1aj3 h GLN 90 N 1.13 0.77 -0.27 0.00 4.20 -0.45 -2.65 115.11 117.85 1aj3 h GLN 90 Ca 0.38 -0.19 0.04 0.00 0.06 0.00 0.00 58.65 58.94 1aj3 h GLN 90 Cb 0.07 -0.10 -0.04 0.00 0.30 0.00 0.00 27.48 27.71 1aj3 h GLN 90 CO -0.12 0.76 0.01 0.35 -0.67 0.00 0.00 178.83 179.16 1aj3 h PHE 91 N 0.65 0.01 -0.23 2.96 3.04 -0.17 -1.73 116.94 121.48 1aj3 h PHE 91 Ca 0.15 0.02 0.06 0.00 3.98 0.00 0.00 57.97 62.18 1aj3 h PHE 91 Cb 0.33 0.03 -0.07 0.00 2.56 0.00 0.00 35.95 38.81 1aj3 h PHE 91 CO 0.02 -0.03 -0.23 0.28 -2.02 0.00 0.00 178.31 176.34 1aj3 h VAL 92 N 0.10 0.42 -0.31 1.41 2.07 -1.12 0.20 116.25 119.02 1aj3 h VAL 92 Ca 0.13 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.72 1aj3 h VAL 92 Cb 0.15 0.42 -0.08 0.00 -1.52 0.00 0.00 31.29 30.27 1aj3 h VAL 92 CO -0.20 0.00 -0.21 -0.78 0.02 0.00 0.00 177.57 176.40 1aj3 h ASP 93 N -0.24 -0.69 -0.00 0.57 1.82 -1.09 0.39 116.42 117.19 1aj3 h ASP 93 Ca 0.13 0.14 0.03 0.00 -0.39 0.00 0.00 57.03 56.94 1aj3 h ASP 93 Cb 0.44 0.35 -0.04 0.00 0.68 0.00 0.00 39.33 40.76 1aj3 h ASP 93 CO -0.37 -0.24 -0.19 0.45 -1.61 0.00 0.00 179.24 177.28 1aj3 h HIS 94 N -0.18 -0.50 -0.73 0.28 3.86 -0.53 -0.96 115.15 116.40 1aj3 h HIS 94 Ca 0.16 0.02 0.14 0.00 -1.16 0.00 0.00 60.37 59.53 1aj3 h HIS 94 Cb 0.43 0.22 -0.10 0.00 1.06 0.00 0.00 27.41 29.02 1aj3 h HIS 94 CO -0.40 -0.27 0.26 2.35 0.86 0.00 0.00 177.93 180.72 1aj3 h TRP 95 N -0.31 0.44 0.10 2.45 -0.00 0.32 -0.09 115.95 118.86 1aj3 h TRP 95 Ca 0.06 0.04 0.02 0.00 -0.00 0.00 0.00 58.89 59.01 1aj3 h TRP 95 Cb 0.38 -0.08 -0.04 0.00 -0.00 0.00 0.00 29.16 29.42 1aj3 h TRP 95 CO -0.24 0.03 -0.32 0.87 -0.00 0.00 0.00 178.44 178.79 1aj3 h LYS 96 N 0.39 -0.51 -0.75 2.65 1.57 0.76 0.40 116.57 121.09 1aj3 h LYS 96 Ca 0.40 0.03 0.11 0.00 -1.87 0.00 0.00 60.65 59.33 1aj3 h LYS 96 Cb 0.61 0.12 -0.08 0.00 0.08 0.00 0.00 32.23 32.96 1aj3 h LYS 96 CO -0.41 -0.34 0.36 1.49 -0.57 0.00 0.00 179.45 179.97 1aj3 h GLU 97 N -0.53 0.55 0.20 3.15 4.57 0.01 0.67 114.58 123.20 1aj3 h GLU 97 Ca 0.03 -0.03 -0.00 0.00 -1.18 0.00 0.00 59.36 58.18 1aj3 h GLU 97 Cb 0.57 -0.12 -0.01 0.00 -0.16 0.00 0.00 28.75 29.02 1aj3 h GLU 97 CO -0.20 0.36 -0.16 1.25 -1.18 0.00 0.00 179.01 179.09 1aj3 h LEU 98 N 0.57 -0.42 -0.68 1.64 6.46 -0.19 0.16 115.31 122.84 1aj3 h LEU 98 Ca 0.39 0.04 0.04 0.00 -0.12 0.00 0.00 57.88 58.22 1aj3 h LEU 98 Cb 0.48 0.14 -0.05 0.00 -0.73 0.00 0.00 40.66 40.50 1aj3 h LEU 98 CO -0.32 -0.25 0.41 0.11 -0.62 0.00 0.00 178.44 177.77 1aj3 h LYS 99 N -0.38 0.75 0.16 1.25 1.57 -0.27 -0.68 116.57 118.98 1aj3 h LYS 99 Ca -0.01 -0.05 0.01 0.00 -1.87 0.00 0.00 60.65 58.74 1aj3 h LYS 99 Cb 0.34 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.46 1aj3 h LYS 99 CO -0.02 0.50 -0.19 1.96 -0.57 0.00 0.00 179.45 181.13 1aj3 h GLN 100 N 0.78 -0.39 -0.43 3.15 7.50 -0.48 -0.99 115.11 124.25 1aj3 h GLN 100 Ca 0.29 0.03 0.08 0.00 0.50 0.00 0.00 58.65 59.54 1aj3 h GLN 100 Cb 0.09 0.09 -0.07 0.00 0.05 0.00 0.00 27.48 27.63 1aj3 h GLN 100 CO -0.14 -0.26 -0.03 1.25 -1.50 0.00 0.00 178.83 178.15 1aj3 h LEU 101 N -0.40 -0.25 -0.28 1.46 6.46 -0.23 -1.08 115.31 121.00 1aj3 h LEU 101 Ca 0.01 0.11 0.06 0.00 -0.12 0.00 0.00 57.88 57.94 1aj3 h LEU 101 Cb 0.39 0.21 -0.07 0.00 -0.73 0.00 0.00 40.66 40.46 1aj3 h LEU 101 CO -0.07 -0.08 -0.16 0.00 -0.62 0.00 0.00 178.44 177.50 1aj3 h ALA 102 N 1.39 0.04 -0.40 1.25 0.00 -0.71 0.14 119.26 120.98 1aj3 h ALA 102 Ca 0.21 0.10 0.07 0.00 0.00 0.00 0.00 54.91 55.29 1aj3 h ALA 102 Cb 0.31 0.37 -0.06 0.00 0.00 0.00 0.00 17.79 18.42 1aj3 h ALA 102 CO -0.38 -0.56 0.03 0.00 0.00 0.00 0.00 179.25 178.33 1aj3 h ALA 103 N 1.06 0.39 -0.81 0.00 0.00 -0.30 -0.11 119.26 119.50 1aj3 h ALA 103 Ca 0.15 0.10 0.01 0.00 0.00 0.00 0.00 54.91 55.17 1aj3 h ALA 103 Cb 0.36 0.16 -0.04 0.00 0.00 0.00 0.00 17.79 18.27 1aj3 h ALA 103 CO -0.36 -0.37 0.53 0.00 0.00 0.00 0.00 179.25 179.05 1aj3 h ALA 104 N 1.33 1.42 -0.65 0.00 0.00 -0.40 -2.13 119.26 118.83 1aj3 h ALA 104 Ca 0.19 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 55.00 1aj3 h ALA 104 Cb 0.26 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 1aj3 h ALA 104 CO -0.30 0.54 0.23 -0.09 0.00 0.00 0.00 179.25 179.63 1aj3 h ARG 105 N 1.09 0.99 -0.91 0.00 9.65 0.66 -2.77 114.38 123.10 1aj3 h ARG 105 Ca 0.29 -0.20 0.02 0.00 -1.10 0.00 0.00 59.98 58.99 1aj3 h ARG 105 Cb -0.12 -0.15 -0.05 0.00 -1.39 0.00 0.00 29.97 28.26 1aj3 h ARG 105 CO -0.06 0.86 0.60 0.78 2.80 0.00 0.00 179.97 184.94 1aj3 h GLY 106 N 0.93 1.29 1.00 2.80 0.00 -0.42 -3.51 103.07 105.16 1aj3 h GLY 106 Ca 0.21 -0.47 0.00 0.00 0.00 0.00 0.00 47.33 47.07 1aj3 h GLY 106 CO -0.01 0.44 0.00 -0.18 0.00 0.00 0.00 176.54 176.79