#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 -0.70 -0.62 1.57 7.50 -2.05 -0.41 115.11 120.40 1aj3 h GLN 11 Ca 0.00 0.05 0.13 0.00 0.50 0.00 0.00 58.65 59.32 1aj3 h GLN 11 Cb 0.00 0.16 -0.10 0.00 0.05 0.00 0.00 27.48 27.59 1aj3 h GLN 11 CO 0.00 -0.47 0.07 0.35 -1.50 0.00 0.00 178.83 177.29 1aj3 h PHE 12 N -0.73 0.09 -0.02 2.96 3.57 -2.03 0.12 116.94 120.91 1aj3 h PHE 12 Ca -0.06 0.04 0.03 0.00 3.53 0.00 0.00 57.97 61.52 1aj3 h PHE 12 Cb 0.58 0.05 -0.05 0.00 2.79 0.00 0.00 35.95 39.33 1aj3 h PHE 12 CO -0.08 -0.10 -0.26 0.35 -2.23 0.00 0.00 178.31 175.99 1aj3 h PHE 13 N 0.19 -0.70 -0.15 0.41 3.04 -1.91 0.15 116.94 117.96 1aj3 h PHE 13 Ca 0.33 0.02 0.05 0.00 3.98 0.00 0.00 57.97 62.35 1aj3 h PHE 13 Cb 0.52 0.31 -0.07 0.00 2.56 0.00 0.00 35.95 39.28 1aj3 h PHE 13 CO -0.30 -0.35 -0.35 -0.09 -2.02 0.00 0.00 178.31 175.19 1aj3 h ARG 14 N -0.39 -0.40 -0.43 1.11 9.65 0.65 0.95 114.38 125.52 1aj3 h ARG 14 Ca 0.07 0.03 0.09 0.00 -1.10 0.00 0.00 59.98 59.06 1aj3 h ARG 14 Cb 0.49 0.09 -0.09 0.00 -1.39 0.00 0.00 29.97 29.07 1aj3 h ARG 14 CO -0.24 -0.27 -0.17 -0.44 2.80 0.00 0.00 179.97 181.65 1aj3 h ASP 15 N -0.42 -0.59 -0.37 -3.80 3.32 -0.28 0.30 116.42 114.59 1aj3 h ASP 15 Ca 0.10 0.15 0.08 0.00 0.02 0.00 0.00 57.03 57.37 1aj3 h ASP 15 Cb 0.57 0.34 -0.08 0.00 0.22 0.00 0.00 39.33 40.38 1aj3 h ASP 15 CO -0.38 -0.20 -0.13 -0.03 -1.72 0.00 0.00 179.24 176.77 1aj3 h MET 16 N -0.08 -0.05 0.12 3.56 4.05 0.38 0.25 114.93 123.15 1aj3 h MET 16 Ca 0.21 0.00 0.02 0.00 -0.28 0.00 0.00 59.70 59.65 1aj3 h MET 16 Cb 0.40 0.01 -0.04 0.00 -0.80 0.00 0.00 31.60 31.17 1aj3 h MET 16 CO -0.48 -0.04 -0.38 0.22 0.23 0.00 0.00 176.91 176.46 1aj3 h ASP 17 N -0.06 -1.12 -0.88 1.39 3.58 0.57 0.28 116.42 120.18 1aj3 h ASP 17 Ca 0.18 0.13 0.16 0.00 0.42 0.00 0.00 57.03 57.92 1aj3 h ASP 17 Cb 0.33 0.42 -0.07 0.00 1.72 0.00 0.00 39.33 41.74 1aj3 h ASP 17 CO -0.41 -0.46 0.57 0.44 -2.88 0.00 0.00 179.24 176.50 1aj3 h ASP 18 N -0.62 0.58 0.82 2.28 3.32 -0.31 0.31 116.42 122.81 1aj3 h ASP 18 Ca 0.03 0.04 -0.04 0.00 0.02 0.00 0.00 57.03 57.08 1aj3 h ASP 18 Cb 0.65 -0.07 0.01 0.00 0.22 0.00 0.00 39.33 40.14 1aj3 h ASP 18 CO -0.22 0.27 -0.40 -0.08 -1.72 0.00 0.00 179.24 177.10 1aj3 h GLU 19 N 0.60 -1.07 -0.93 3.56 4.81 0.11 -0.54 114.58 121.12 1aj3 h GLU 19 Ca 0.45 0.07 0.27 0.00 -0.13 0.00 0.00 59.36 60.02 1aj3 h GLU 19 Cb 0.84 0.24 -0.14 0.00 0.63 0.00 0.00 28.75 30.32 1aj3 h GLU 19 CO -0.20 -0.71 0.39 1.49 -0.73 0.00 0.00 179.01 179.25 1aj3 h GLU 20 N -1.28 0.27 -0.02 1.92 4.57 0.29 0.73 114.58 121.06 1aj3 h GLU 20 Ca -0.11 -0.02 0.03 0.00 -1.18 0.00 0.00 59.36 58.08 1aj3 h GLU 20 Cb 0.85 -0.06 -0.04 0.00 -0.16 0.00 0.00 28.75 29.34 1aj3 h GLU 20 CO 0.19 0.18 -0.22 1.03 -1.18 0.00 0.00 179.01 179.01 1aj3 h SER 21 N 0.28 -0.64 -0.95 1.04 0.87 -0.61 -1.18 113.55 112.36 1aj3 h SER 21 Ca 0.63 0.09 0.19 0.00 -1.23 0.00 0.00 61.79 61.47 1aj3 h SER 21 Cb 1.32 0.27 -0.11 0.00 -0.44 0.00 0.00 62.40 63.45 1aj3 h SER 21 CO -0.62 -0.28 0.53 -0.25 -0.53 0.00 0.00 176.83 175.68 1aj3 h TRP 22 N -0.33 0.92 -0.24 2.24 7.01 0.21 0.95 115.95 126.71 1aj3 h TRP 22 Ca 0.07 0.04 0.03 0.00 2.11 0.00 0.00 58.89 61.13 1aj3 h TRP 22 Cb 0.42 -0.26 -0.03 0.00 -2.10 0.00 0.00 29.16 27.19 1aj3 h TRP 22 CO -0.27 0.16 0.04 0.97 -2.79 0.00 0.00 178.44 176.56 1aj3 h ILE 23 N 0.66 0.88 -0.46 2.65 -0.00 0.03 0.65 117.51 121.92 1aj3 h ILE 23 Ca 0.55 -0.05 0.00 0.00 -0.00 0.00 0.00 64.86 65.37 1aj3 h ILE 23 Cb 0.89 0.74 -0.02 0.00 -0.00 0.00 0.00 36.82 38.42 1aj3 h ILE 23 CO -0.41 0.02 0.30 0.11 -0.00 0.00 0.00 178.15 178.18 1aj3 h LYS 24 N 0.13 0.61 -0.67 2.19 1.79 -0.29 -0.56 116.57 119.76 1aj3 h LYS 24 Ca 0.11 -0.04 -0.02 0.00 -2.18 0.00 0.00 60.65 58.53 1aj3 h LYS 24 Cb 0.12 -0.14 -0.03 0.00 -1.58 0.00 0.00 32.23 30.60 1aj3 h LYS 24 CO -0.15 0.41 0.35 0.93 -1.08 0.00 0.00 179.45 179.91 1aj3 h GLU 25 N 0.62 0.94 0.51 3.15 3.07 -0.35 -1.04 114.58 121.48 1aj3 h GLU 25 Ca 0.17 -0.11 -0.02 0.00 -0.50 0.00 0.00 59.36 58.89 1aj3 h GLU 25 Cb -0.06 -0.18 0.00 0.00 -0.84 0.00 0.00 28.75 27.67 1aj3 h GLU 25 CO -0.04 0.70 -0.24 -0.22 -1.40 0.00 0.00 179.01 177.81 1aj3 h LYS 26 N 0.94 -0.66 -0.90 2.33 1.63 0.11 -1.86 116.57 118.16 1aj3 h LYS 26 Ca 0.24 0.04 0.15 0.00 -0.85 0.00 0.00 60.65 60.23 1aj3 h LYS 26 Cb 0.05 0.15 -0.09 0.00 -0.60 0.00 0.00 32.23 31.74 1aj3 h LYS 26 CO -0.04 -0.40 0.50 -0.22 -3.45 0.00 0.00 179.45 175.85 1aj3 h LYS 27 N -0.78 0.70 -0.58 1.90 3.11 -0.84 -0.47 116.57 119.61 1aj3 h LYS 27 Ca -0.07 -0.04 0.06 0.00 -2.81 0.00 0.00 60.65 57.78 1aj3 h LYS 27 Cb 0.57 -0.16 -0.05 0.00 -1.00 0.00 0.00 32.23 31.59 1aj3 h LYS 27 CO 0.11 0.46 0.30 1.25 -2.81 0.00 0.00 179.45 178.76 1aj3 h LEU 28 N 0.72 0.42 -0.32 5.20 5.85 -0.86 -2.06 115.31 124.26 1aj3 h LEU 28 Ca 0.49 0.03 0.06 0.00 0.84 0.00 0.00 57.88 59.30 1aj3 h LEU 28 Cb 0.66 -0.04 -0.05 0.00 0.37 0.00 0.00 40.66 41.60 1aj3 h LEU 28 CO -0.35 0.28 0.01 -0.07 -0.34 0.00 0.00 178.44 177.97 1aj3 h LEU 29 N 0.56 -0.11 -1.34 2.25 3.38 -0.26 0.08 115.31 119.87 1aj3 h LEU 29 Ca 0.26 0.07 0.13 0.00 0.09 0.00 0.00 57.88 58.44 1aj3 h LEU 29 Cb 0.18 0.12 -0.06 0.00 0.09 0.00 0.00 40.66 40.99 1aj3 h LEU 29 CO -0.18 -0.02 0.55 0.58 0.09 0.00 0.00 178.44 179.46 1aj3 h VAL 30 N 0.10 0.85 0.00 1.22 2.07 -1.09 0.19 116.25 119.60 1aj3 h VAL 30 Ca 0.16 -0.23 -0.06 0.00 0.82 0.00 0.00 66.70 67.38 1aj3 h VAL 30 Cb 0.21 0.13 -0.01 0.00 -1.52 0.00 0.00 31.29 30.10 1aj3 h VAL 30 CO -0.26 0.12 -0.31 0.28 0.02 0.00 0.00 177.57 177.43 1aj3 h SER 31 N 0.66 0.00 0.15 0.57 0.02 -0.40 -3.29 113.55 111.26 1aj3 h SER 31 Ca 0.42 0.00 -0.22 0.00 -0.84 0.00 0.00 61.79 61.15 1aj3 h SER 31 Cb 0.68 0.00 0.02 0.00 0.14 0.00 0.00 62.40 63.23 1aj3 h SER 31 CO -0.18 0.31 -0.98 0.28 -1.14 0.00 0.00 176.83 175.12 1aj3 h SER 32 N 0.00 0.49 0.00 3.07 0.02 0.11 -3.37 113.55 113.86 1aj3 h SER 32 Ca -0.00 -0.93 -0.18 0.00 -0.84 0.00 0.00 61.79 59.83 1aj3 h SER 32 Cb 0.98 -0.16 -0.06 0.00 0.14 0.00 0.00 62.40 63.30 1aj3 h SER 32 CO 0.04 1.46 -0.15 -1.84 -1.14 0.00 0.00 176.83 175.21 1aj3 n GLU 33 N -4.05 1.83 0.00 3.45 0.28 -0.34 -3.62 120.64 118.19 1aj3 n GLU 33 Ca -0.16 -0.93 0.00 0.00 -0.16 0.00 0.00 57.16 55.91 1aj3 n GLU 33 Cb 0.86 -1.97 0.00 0.00 1.43 0.00 0.00 31.44 31.76 1aj3 n GLU 33 CO 0.00 0.00 0.00 -0.40 -0.16 0.00 0.00 177.13 176.57 1aj3 n ASP 34 N 2.60 0.53 -4.65 -1.84 5.75 -1.26 -4.83 116.55 112.85 1aj3 n ASP 34 Ca 0.39 0.00 -0.42 0.00 -0.01 0.00 0.00 54.79 54.75 1aj3 n ASP 34 Cb 0.79 0.00 -0.03 0.00 -1.03 0.00 0.00 41.12 40.86 1aj3 n ASP 34 CO 0.00 0.00 0.00 -0.31 -0.11 0.00 0.00 177.20 176.78 1aj3 s TYR 35 N -1.70 1.64 0.00 2.11 1.51 -1.24 -4.69 117.35 114.98 1aj3 s TYR 35 Ca 0.00 0.04 0.00 0.00 -1.01 0.00 0.00 57.07 56.10 1aj3 s TYR 35 Cb 0.00 -4.05 0.00 0.00 -0.11 0.00 0.00 41.96 37.80 1aj3 s TYR 35 CO 0.00 -4.39 0.00 0.41 -1.11 0.00 0.00 175.55 170.46 1aj3 n GLY 36 N 4.56 -0.17 1.26 0.71 0.00 -1.26 -5.09 105.19 105.21 1aj3 n GLY 36 Ca 0.20 0.08 0.00 0.00 0.00 0.00 0.00 46.02 46.30 1aj3 n GLY 36 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1aj3 n ARG 37 N 0.00 -2.52 -0.37 1.61 0.00 -1.26 -4.20 116.66 109.92 1aj3 n ARG 37 Ca 0.00 2.06 0.01 0.00 -0.00 0.00 0.00 57.85 59.92 1aj3 n ARG 37 Cb 0.00 -2.00 0.06 0.00 0.00 0.00 0.00 32.46 30.53 1aj3 n ARG 37 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.63 177.23 1aj3 n ASP 38 N 0.86 -0.57 -0.33 6.15 5.75 -1.26 -0.22 116.55 126.93 1aj3 n ASP 38 Ca 0.00 1.69 0.24 0.00 -0.01 0.00 0.00 54.79 56.70 1aj3 n ASP 38 Cb 0.00 -0.41 0.45 0.00 -1.03 0.00 0.00 41.12 40.13 1aj3 n ASP 38 CO 0.00 0.00 0.00 0.25 -0.11 0.00 0.00 177.20 177.34 1aj3 h LEU 39 N 0.00 -0.02 0.00 -2.12 6.46 -2.03 0.30 115.31 117.90 1aj3 h LEU 39 Ca 0.37 0.27 -0.25 0.00 -0.12 0.00 0.00 57.88 58.14 1aj3 h LEU 39 Cb 0.61 0.36 -0.05 0.00 -0.73 0.00 0.00 40.66 40.85 1aj3 h LEU 39 CO -0.97 -0.39 -1.77 0.41 -0.62 0.00 0.00 178.44 175.11 1aj3 n THR 40 N -5.35 1.35 -0.31 1.05 -1.04 0.69 -4.33 114.28 106.34 1aj3 n THR 40 Ca 0.31 -0.76 0.18 0.00 -2.04 0.00 0.00 64.05 61.74 1aj3 n THR 40 Cb 1.04 -0.77 0.34 0.00 -1.82 0.00 0.00 70.33 69.12 1aj3 n THR 40 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1aj3 n GLY 41 N 1.53 -1.09 0.35 3.41 0.00 0.11 0.29 105.19 109.78 1aj3 n GLY 41 Ca -0.17 0.85 -0.14 0.00 0.00 0.00 0.00 46.02 46.56 1aj3 n GLY 41 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 1aj3 h VAL 42 N 0.00 0.32 0.00 1.61 3.04 -1.74 0.11 116.25 119.59 1aj3 h VAL 42 Ca 0.62 0.00 -0.02 0.00 -1.01 0.00 0.00 66.70 66.29 1aj3 h VAL 42 Cb 1.40 0.32 -0.00 0.00 -2.01 0.00 0.00 31.29 31.00 1aj3 h VAL 42 CO -0.82 0.00 -0.10 1.56 -1.01 0.00 0.00 177.57 177.20 1aj3 h GLN 43 N -0.62 0.00 -0.33 4.17 1.08 -0.41 -2.13 115.11 116.87 1aj3 h GLN 43 Ca 0.00 0.00 -0.13 0.00 -1.45 0.00 0.00 58.65 57.07 1aj3 h GLN 43 Cb 0.60 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.02 1aj3 h GLN 43 CO -0.12 0.10 -0.31 -0.97 -0.95 0.00 0.00 178.83 176.58 1aj3 h ASN 44 N 0.00 0.85 0.02 1.46 -0.73 0.98 -0.58 115.58 117.57 1aj3 h ASN 44 Ca -0.00 -0.46 -0.00 0.00 1.87 0.00 0.00 56.30 57.70 1aj3 h ASN 44 Cb 0.26 -0.24 0.00 0.00 0.27 0.00 0.00 38.32 38.61 1aj3 h ASN 44 CO 0.01 1.14 -0.01 -0.07 -0.37 0.00 0.00 177.43 178.13 1aj3 h LEU 45 N 0.57 -0.02 -0.57 0.34 3.38 -0.19 0.17 115.31 118.98 1aj3 h LEU 45 Ca 0.05 -0.13 0.06 0.00 0.09 0.00 0.00 57.88 57.95 1aj3 h LEU 45 Cb 0.89 0.01 -0.05 0.00 0.09 0.00 0.00 40.66 41.60 1aj3 h LEU 45 CO 0.08 0.11 0.29 -0.09 0.09 0.00 0.00 178.44 178.92 1aj3 h ARG 46 N -0.16 0.53 -0.50 1.13 1.12 -1.44 -0.16 114.38 114.91 1aj3 h ARG 46 Ca -0.00 -0.03 -0.08 0.00 -1.11 0.00 0.00 59.98 58.75 1aj3 h ARG 46 Cb 0.15 -0.12 -0.02 0.00 -0.01 0.00 0.00 29.97 29.97 1aj3 h ARG 46 CO 0.00 0.35 -0.02 1.57 -3.11 0.00 0.00 179.97 178.76 1aj3 h LYS 47 N 0.54 0.85 -0.07 0.20 5.09 -0.88 -2.80 116.57 119.51 1aj3 h LYS 47 Ca 0.26 -0.25 0.00 0.00 0.09 0.00 0.00 60.65 60.75 1aj3 h LYS 47 Cb 0.19 -0.09 -0.00 0.00 0.10 0.00 0.00 32.23 32.43 1aj3 h LYS 47 CO -0.19 0.87 0.05 -0.22 -2.09 0.00 0.00 179.45 177.86 1aj3 h LYS 48 N 0.79 0.10 -0.25 0.07 3.11 0.27 -2.39 116.57 118.27 1aj3 h LYS 48 Ca 0.15 -0.01 0.06 0.00 -2.81 0.00 0.00 60.65 58.04 1aj3 h LYS 48 Cb 0.50 -0.02 -0.08 0.00 -1.00 0.00 0.00 32.23 31.64 1aj3 h LYS 48 CO 0.03 0.09 -0.35 1.25 -2.81 0.00 0.00 179.45 177.65 1aj3 h HIS 49 N 0.08 -1.00 -0.55 1.91 2.76 -0.85 0.44 115.15 117.94 1aj3 h HIS 49 Ca 0.03 0.05 0.11 0.00 -2.20 0.00 0.00 60.37 58.36 1aj3 h HIS 49 Cb 0.01 0.47 -0.10 0.00 1.55 0.00 0.00 27.41 29.35 1aj3 h HIS 49 CO -0.07 -0.41 -0.05 0.87 -1.30 0.00 0.00 177.93 176.97 1aj3 h LYS 50 N -0.36 0.07 -0.09 5.26 1.79 -1.33 0.27 116.57 122.18 1aj3 h LYS 50 Ca 0.12 -0.00 -0.06 0.00 -2.18 0.00 0.00 60.65 58.53 1aj3 h LYS 50 Cb 0.56 -0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 31.19 1aj3 h LYS 50 CO -0.44 0.05 -0.21 -0.09 -1.08 0.00 0.00 179.45 177.67 1aj3 h ARG 51 N 0.07 0.15 -0.15 3.15 2.43 -0.74 -2.81 114.38 116.49 1aj3 h ARG 51 Ca 0.28 -0.04 -0.01 0.00 -0.81 0.00 0.00 59.98 59.40 1aj3 h ARG 51 Cb 0.43 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.96 1aj3 h ARG 51 CO -0.50 0.36 0.06 1.25 -1.51 0.00 0.00 179.97 179.63 1aj3 h LEU 52 N 0.14 0.21 -0.00 3.80 6.46 0.33 0.47 115.31 126.72 1aj3 h LEU 52 Ca 0.03 -0.16 0.03 0.00 -0.12 0.00 0.00 57.88 57.65 1aj3 h LEU 52 Cb 0.46 -0.05 -0.03 0.00 -0.73 0.00 0.00 40.66 40.30 1aj3 h LEU 52 CO 0.03 0.31 -0.16 -0.33 -0.62 0.00 0.00 178.44 177.67 1aj3 h GLU 53 N 0.09 -0.26 -0.33 1.25 5.08 -0.89 0.23 114.58 119.75 1aj3 h GLU 53 Ca 0.05 0.02 0.05 0.00 -1.00 0.00 0.00 59.36 58.48 1aj3 h GLU 53 Cb 0.17 0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.43 1aj3 h GLU 53 CO -0.00 -0.17 0.05 0.00 -1.00 0.00 0.00 179.01 177.89 1aj3 h ALA 54 N 0.67 0.34 0.05 3.43 0.00 -1.42 -2.28 119.26 120.05 1aj3 h ALA 54 Ca 0.05 0.07 0.03 0.00 0.00 0.00 0.00 54.91 55.06 1aj3 h ALA 54 Cb 0.34 0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.18 1aj3 h ALA 54 CO -0.16 -0.36 -0.39 0.93 0.00 0.00 0.00 179.25 179.27 1aj3 h GLU 55 N 0.16 -0.56 -0.97 0.00 5.08 -0.25 -1.76 114.58 116.27 1aj3 h GLU 55 Ca 0.16 0.04 0.27 0.00 -1.00 0.00 0.00 59.36 58.83 1aj3 h GLU 55 Cb 0.18 0.13 -0.14 0.00 0.50 0.00 0.00 28.75 29.43 1aj3 h GLU 55 CO -0.22 -0.37 0.52 1.25 -1.00 0.00 0.00 179.01 179.19 1aj3 h LEU 56 N -0.58 0.50 -0.85 1.33 6.46 -0.14 0.24 115.31 122.27 1aj3 h LEU 56 Ca 0.04 0.17 0.14 0.00 -0.12 0.00 0.00 57.88 58.10 1aj3 h LEU 56 Cb 0.64 0.11 -0.09 0.00 -0.73 0.00 0.00 40.66 40.59 1aj3 h LEU 56 CO -0.27 -0.03 0.46 0.00 -0.62 0.00 0.00 178.44 177.97 1aj3 h ALA 57 N 1.78 1.28 0.00 1.25 0.00 -0.76 0.55 119.26 123.35 1aj3 h ALA 57 Ca 0.66 0.07 -0.14 0.00 0.00 0.00 0.00 54.91 55.50 1aj3 h ALA 57 Cb 1.36 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.08 1aj3 h ALA 57 CO -0.55 -0.04 -0.80 0.00 0.00 0.00 0.00 179.25 177.86 1aj3 h ALA 58 N 1.54 0.60 0.00 0.00 0.00 -0.55 -3.30 119.26 117.55 1aj3 h ALA 58 Ca 0.45 -0.65 -0.07 0.00 0.00 0.00 0.00 54.91 54.64 1aj3 h ALA 58 Cb 0.60 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 1aj3 h ALA 58 CO -0.34 0.84 -0.34 0.45 0.00 0.00 0.00 179.25 179.87 1aj3 h HIS 59 N 0.00 0.00 0.68 0.00 -0.00 0.12 -3.06 115.15 112.89 1aj3 h HIS 59 Ca -0.04 0.00 -0.03 0.00 -0.00 0.00 0.00 60.37 60.30 1aj3 h HIS 59 Cb 1.52 0.00 0.01 0.00 -0.00 0.00 0.00 27.41 28.94 1aj3 h HIS 59 CO 0.00 0.34 -0.33 0.93 -0.00 0.00 0.00 177.93 178.87 1aj3 h GLU 60 N 0.00 -0.88 -1.00 2.45 3.07 -1.02 -2.28 114.58 114.92 1aj3 h GLU 60 Ca -0.00 0.06 0.09 0.00 -0.50 0.00 0.00 59.36 59.01 1aj3 h GLU 60 Cb 1.07 0.20 -0.08 0.00 -0.84 0.00 0.00 28.75 29.11 1aj3 h GLU 60 CO 0.04 -0.58 0.64 -1.35 -1.40 0.00 0.00 179.01 176.36 1aj3 h PRO 61 N -1.14 1.06 0.48 2.33 0.11 -1.71 -0.78 132.00 132.35 1aj3 h PRO 61 Ca -0.09 -0.06 -0.01 0.00 0.11 0.00 0.00 66.00 65.94 1aj3 h PRO 61 Cb 0.70 -0.24 -0.02 0.00 0.11 0.00 0.00 31.00 31.55 1aj3 h PRO 61 CO 0.15 0.70 -0.40 0.00 -0.21 0.00 0.00 178.00 178.25 1aj3 h ALA 62 N 1.50 -0.92 -0.39 -0.75 0.00 -1.54 0.17 119.26 117.33 1aj3 h ALA 62 Ca 0.46 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 1aj3 h ALA 62 Cb 0.32 0.54 -0.02 0.00 0.00 0.00 0.00 17.79 18.63 1aj3 h ALA 62 CO -0.21 -1.05 0.19 0.82 0.00 0.00 0.00 179.25 179.00 1aj3 h ILE 63 N -0.87 1.17 -0.73 0.00 2.04 -1.18 -2.73 117.51 115.21 1aj3 h ILE 63 Ca -0.05 -0.49 0.08 0.00 1.00 0.00 0.00 64.86 65.40 1aj3 h ILE 63 Cb 0.75 0.78 -0.06 0.00 -0.74 0.00 0.00 36.82 37.55 1aj3 h ILE 63 CO -0.01 0.18 0.40 1.56 0.00 0.00 0.00 178.15 180.28 1aj3 h GLN 64 N 0.49 0.69 -0.66 2.37 7.50 -1.01 -2.21 115.11 122.26 1aj3 h GLN 64 Ca 0.13 -0.04 0.13 0.00 0.50 0.00 0.00 58.65 59.37 1aj3 h GLN 64 Cb 0.12 -0.15 -0.13 0.00 0.05 0.00 0.00 27.48 27.37 1aj3 h GLN 64 CO -0.02 0.45 -0.21 0.78 -1.50 0.00 0.00 178.83 178.34 1aj3 h GLY 65 N 0.71 0.36 0.96 3.46 0.00 -0.34 0.18 103.07 108.40 1aj3 h GLY 65 Ca 0.34 0.27 -0.00 0.00 0.00 0.00 0.00 47.33 47.94 1aj3 h GLY 65 CO -0.22 -0.25 0.15 -2.08 0.00 0.00 0.00 176.54 174.14 1aj3 h VAL 66 N -0.04 1.11 -0.39 4.60 2.07 -1.41 -1.83 116.25 120.36 1aj3 h VAL 66 Ca 0.31 -0.29 0.08 0.00 0.82 0.00 0.00 66.70 67.63 1aj3 h VAL 66 Cb 0.51 0.83 -0.09 0.00 -1.52 0.00 0.00 31.29 31.03 1aj3 h VAL 66 CO -0.70 0.11 -0.21 0.25 0.02 0.00 0.00 177.57 177.04 1aj3 h LEU 67 N 0.31 -0.72 -0.24 2.57 6.46 -0.46 0.12 115.31 123.36 1aj3 h LEU 67 Ca 0.09 0.16 0.04 0.00 -0.12 0.00 0.00 57.88 58.05 1aj3 h LEU 67 Cb 0.05 0.38 -0.04 0.00 -0.73 0.00 0.00 40.66 40.32 1aj3 h LEU 67 CO -0.02 -0.24 0.01 -0.78 -0.62 0.00 0.00 178.44 176.79 1aj3 h ASP 68 N -0.14 -0.07 -0.44 1.25 1.82 -0.53 -1.55 116.42 116.75 1aj3 h ASP 68 Ca 0.19 0.05 0.08 0.00 -0.39 0.00 0.00 57.03 56.96 1aj3 h ASP 68 Cb 0.44 0.08 -0.07 0.00 0.68 0.00 0.00 39.33 40.47 1aj3 h ASP 68 CO -0.48 -0.00 0.02 0.74 -1.61 0.00 0.00 179.24 177.91 1aj3 h THR 69 N 0.09 0.68 -0.57 2.25 2.02 -0.38 -1.21 112.91 115.79 1aj3 h THR 69 Ca 0.11 -0.05 0.08 0.00 0.77 0.00 0.00 66.41 67.33 1aj3 h THR 69 Cb 0.14 0.53 -0.07 0.00 -1.74 0.00 0.00 68.15 67.01 1aj3 h THR 69 CO -0.18 0.02 0.21 1.23 0.37 0.00 0.00 175.52 177.17 1aj3 h GLY 70 N 0.14 0.78 0.31 2.16 0.00 -0.15 -0.11 103.07 106.19 1aj3 h GLY 70 Ca 0.22 -0.11 0.13 0.00 0.00 0.00 0.00 47.33 47.57 1aj3 h GLY 70 CO -0.35 -0.01 0.45 1.70 0.00 0.00 0.00 176.54 178.33 1aj3 h LYS 71 N 0.39 0.65 0.44 4.80 3.11 -0.27 -1.07 116.57 124.61 1aj3 h LYS 71 Ca 0.28 -0.04 -0.02 0.00 -2.81 0.00 0.00 60.65 58.06 1aj3 h LYS 71 Cb 0.33 -0.15 0.00 0.00 -1.00 0.00 0.00 32.23 31.41 1aj3 h LYS 71 CO -0.28 0.43 -0.22 0.87 -2.81 0.00 0.00 179.45 177.44 1aj3 h LYS 72 N 0.67 -0.58 -0.90 1.90 1.79 -0.39 -2.36 116.57 116.70 1aj3 h LYS 72 Ca 0.45 0.04 0.25 0.00 -2.18 0.00 0.00 60.65 59.21 1aj3 h LYS 72 Cb 0.58 0.13 -0.15 0.00 -1.58 0.00 0.00 32.23 31.20 1aj3 h LYS 72 CO -0.33 -0.39 0.19 -0.07 -1.08 0.00 0.00 179.45 177.77 1aj3 h LEU 73 N -0.60 -0.13 0.17 2.94 4.07 -0.02 0.13 115.31 121.86 1aj3 h LEU 73 Ca -0.06 0.22 0.01 0.00 0.08 0.00 0.00 57.88 58.14 1aj3 h LEU 73 Cb 0.47 0.33 -0.04 0.00 1.08 0.00 0.00 40.66 42.49 1aj3 h LEU 73 CO 0.09 -0.23 -0.42 0.28 -1.08 0.00 0.00 178.44 177.08 1aj3 h SER 74 N 0.13 -1.23 0.04 -0.43 0.02 -0.74 0.79 113.55 112.13 1aj3 h SER 74 Ca 0.57 0.13 -0.00 0.00 -0.84 0.00 0.00 61.79 61.65 1aj3 h SER 74 Cb 1.19 0.45 -0.00 0.00 0.14 0.00 0.00 62.40 64.18 1aj3 h SER 74 CO -0.73 -0.50 -0.01 0.44 -1.14 0.00 0.00 176.83 174.88 1aj3 h ASP 75 N -0.69 0.00 0.49 3.07 3.32 -0.56 0.15 116.42 122.21 1aj3 h ASP 75 Ca 0.01 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.06 1aj3 h ASP 75 Cb 0.69 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.24 1aj3 h ASP 75 CO -0.22 0.01 -0.83 0.47 -1.72 0.00 0.00 179.24 176.96 1aj3 n ASP 76 N -3.88 0.63 0.19 6.45 8.00 -0.10 -4.85 116.55 122.99 1aj3 n ASP 76 Ca -0.03 -0.22 0.00 0.00 0.71 0.00 0.00 54.79 55.25 1aj3 n ASP 76 Cb 0.10 0.57 0.00 0.00 -0.02 0.00 0.00 41.12 41.77 1aj3 n ASP 76 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1aj3 n ASN 77 N -1.84 -2.71 0.00 -2.24 2.85 0.26 -5.04 115.26 106.54 1aj3 n ASN 77 Ca 0.03 0.72 0.00 0.00 -0.11 0.00 0.00 54.58 55.23 1aj3 n ASN 77 Cb 0.40 2.61 0.00 0.00 1.24 0.00 0.00 39.78 44.03 1aj3 n ASN 77 CO 0.00 0.00 0.00 0.41 -2.11 0.00 0.00 177.26 175.56 1aj3 n THR 78 N -3.40 0.00 -1.55 -0.44 -1.04 0.44 -4.79 114.28 103.50 1aj3 n THR 78 Ca 0.00 0.00 -0.21 0.00 -2.04 0.00 0.00 64.05 61.80 1aj3 n THR 78 Cb 0.00 0.00 -0.07 0.00 -1.82 0.00 0.00 70.33 68.44 1aj3 n THR 78 CO 0.00 0.00 0.00 -0.38 -0.64 0.00 0.00 175.07 174.05 1aj3 n ILE 79 N 0.00 -0.02 0.00 12.58 5.41 -1.26 -1.95 119.36 134.11 1aj3 n ILE 79 Ca 0.00 -0.57 0.00 0.00 1.00 0.00 0.00 62.75 63.18 1aj3 n ILE 79 Cb 0.00 -2.02 0.00 0.00 -0.71 0.00 0.00 39.64 36.91 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 6.48 2.85 0.47 7.39 0.00 -1.26 -4.90 105.19 116.22 1aj3 n GLY 80 Ca 0.47 -0.65 0.30 0.00 0.00 0.00 0.00 46.02 46.13 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 0.15 -0.97 1.61 5.09 -1.76 0.55 116.57 121.24 1aj3 h LYS 81 Ca 0.00 -0.01 0.28 0.00 0.09 0.00 0.00 60.65 61.01 1aj3 h LYS 81 Cb 0.00 -0.03 -0.14 0.00 0.10 0.00 0.00 32.23 32.16 1aj3 h LYS 81 CO 0.00 0.10 0.50 0.93 -2.09 0.00 0.00 179.45 178.88 1aj3 h GLU 82 N 0.15 0.36 -0.57 0.07 3.07 -1.83 0.40 114.58 116.23 1aj3 h GLU 82 Ca 0.56 -0.02 -0.02 0.00 -0.50 0.00 0.00 59.36 59.38 1aj3 h GLU 82 Cb 1.90 -0.08 -0.03 0.00 -0.84 0.00 0.00 28.75 29.70 1aj3 h GLU 82 CO -0.12 0.24 0.28 1.05 -1.40 0.00 0.00 179.01 179.06 1aj3 h GLU 83 N 0.37 0.82 -0.77 2.33 -0.00 -1.20 -2.51 114.58 113.62 1aj3 h GLU 83 Ca 0.66 -0.12 0.01 0.00 -0.00 0.00 0.00 59.36 59.91 1aj3 h GLU 83 Cb 1.40 -0.15 -0.04 0.00 -0.00 0.00 0.00 28.75 29.96 1aj3 h GLU 83 CO -0.58 0.67 0.51 0.82 -0.00 0.00 0.00 179.01 180.43 1aj3 h ILE 84 N 0.78 1.20 -0.57 -1.06 2.04 -0.37 -2.13 117.51 117.40 1aj3 h ILE 84 Ca 0.20 -0.38 0.12 0.00 1.00 0.00 0.00 64.86 65.80 1aj3 h ILE 84 Cb 0.11 0.07 -0.10 0.00 -0.74 0.00 0.00 36.82 36.16 1aj3 h ILE 84 CO -0.03 0.20 -0.01 -0.61 0.00 0.00 0.00 178.15 177.70 1aj3 h GLN 85 N 1.05 0.11 -0.34 2.37 4.15 -0.79 0.35 115.11 122.01 1aj3 h GLN 85 Ca 0.28 -0.01 0.07 0.00 0.77 0.00 0.00 58.65 59.77 1aj3 h GLN 85 Cb -0.11 -0.02 -0.07 0.00 0.21 0.00 0.00 27.48 27.49 1aj3 h GLN 85 CO -0.06 0.07 -0.09 0.37 -1.93 0.00 0.00 178.83 177.19 1aj3 h GLN 86 N 0.11 -0.01 -0.35 1.69 4.15 -1.17 0.34 115.11 119.87 1aj3 h GLN 86 Ca 0.29 0.00 0.02 0.00 0.77 0.00 0.00 58.65 59.73 1aj3 h GLN 86 Cb 0.46 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.13 1aj3 h GLN 86 CO -0.49 -0.01 0.20 -0.09 -1.93 0.00 0.00 178.83 176.51 1aj3 h ARG 87 N -0.01 0.40 -0.06 1.69 2.43 -0.72 -0.78 114.38 117.33 1aj3 h ARG 87 Ca 0.17 -0.02 0.02 0.00 -0.81 0.00 0.00 59.98 59.33 1aj3 h ARG 87 Cb 0.26 -0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 29.72 1aj3 h ARG 87 CO -0.36 0.26 0.04 1.25 -1.51 0.00 0.00 179.97 179.66 1aj3 h LEU 88 N 0.41 0.00 -1.72 3.80 6.46 0.70 -0.20 115.31 124.76 1aj3 h LEU 88 Ca 0.14 0.00 0.13 0.00 -0.12 0.00 0.00 57.88 58.03 1aj3 h LEU 88 Cb 0.01 0.00 -0.04 0.00 -0.73 0.00 0.00 40.66 39.91 1aj3 h LEU 88 CO -0.07 0.00 0.43 0.00 -0.62 0.00 0.00 178.44 178.18 1aj3 h ALA 89 N 1.97 2.18 -0.41 1.25 0.00 0.12 0.10 119.26 124.48 1aj3 h ALA 89 Ca 0.03 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 1aj3 h ALA 89 Cb 0.11 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1aj3 h ALA 89 CO -0.00 -0.35 0.06 0.37 0.00 0.00 0.00 179.25 179.33 1aj3 h GLN 90 N 0.30 0.68 -0.14 0.00 -0.00 -1.02 -1.84 115.11 113.09 1aj3 h GLN 90 Ca 0.30 -0.19 0.05 0.00 -0.00 0.00 0.00 58.65 58.81 1aj3 h GLN 90 Cb 0.78 -0.08 -0.06 0.00 0.00 0.00 0.00 27.48 28.13 1aj3 h GLN 90 CO -0.07 0.73 -0.27 0.35 0.00 0.00 0.00 178.83 179.57 1aj3 h PHE 91 N 0.53 -0.74 -0.16 3.99 3.57 -0.85 0.17 116.94 123.46 1aj3 h PHE 91 Ca 0.12 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.68 1aj3 h PHE 91 Cb 0.39 0.35 -0.03 0.00 2.79 0.00 0.00 35.95 39.45 1aj3 h PHE 91 CO 0.03 -0.35 -0.02 0.28 -2.23 0.00 0.00 178.31 176.02 1aj3 h VAL 92 N -0.34 0.87 -0.45 1.41 2.07 -1.36 -1.27 116.25 117.17 1aj3 h VAL 92 Ca 0.10 -0.01 0.09 0.00 0.82 0.00 0.00 66.70 67.70 1aj3 h VAL 92 Cb 0.49 0.84 -0.08 0.00 -1.52 0.00 0.00 31.29 31.02 1aj3 h VAL 92 CO -0.33 0.01 -0.07 -0.78 0.02 0.00 0.00 177.57 176.42 1aj3 h ASP 93 N 0.03 -0.33 0.08 0.57 3.58 -0.59 0.29 116.42 120.05 1aj3 h ASP 93 Ca 0.07 0.12 0.02 0.00 0.42 0.00 0.00 57.03 57.67 1aj3 h ASP 93 Cb 0.10 0.24 -0.03 0.00 1.72 0.00 0.00 39.33 41.36 1aj3 h ASP 93 CO -0.14 -0.12 -0.23 0.45 -2.88 0.00 0.00 179.24 176.32 1aj3 h HIS 94 N 0.04 -0.61 -0.71 0.28 3.86 -0.18 -1.37 115.15 116.47 1aj3 h HIS 94 Ca 0.22 0.01 0.08 0.00 -1.16 0.00 0.00 60.37 59.53 1aj3 h HIS 94 Cb 0.34 0.26 -0.07 0.00 1.06 0.00 0.00 27.41 29.00 1aj3 h HIS 94 CO -0.35 -0.32 0.37 2.35 0.86 0.00 0.00 177.93 180.84 1aj3 h TRP 95 N -0.41 0.68 -0.31 2.45 -0.00 -0.44 -1.40 115.95 116.52 1aj3 h TRP 95 Ca 0.04 0.03 0.07 0.00 -0.00 0.00 0.00 58.89 59.03 1aj3 h TRP 95 Cb 0.44 -0.20 -0.07 0.00 -0.00 0.00 0.00 29.16 29.33 1aj3 h TRP 95 CO -0.23 0.28 -0.19 -0.22 -0.00 0.00 0.00 178.44 178.08 1aj3 h LYS 96 N 0.66 -0.15 -0.39 2.65 3.11 0.34 0.15 116.57 122.94 1aj3 h LYS 96 Ca 0.34 0.01 0.04 0.00 -2.81 0.00 0.00 60.65 58.22 1aj3 h LYS 96 Cb 0.30 0.03 -0.04 0.00 -1.00 0.00 0.00 32.23 31.53 1aj3 h LYS 96 CO -0.23 -0.10 0.17 0.93 -2.81 0.00 0.00 179.45 177.41 1aj3 h GLU 97 N -0.16 0.34 -0.48 1.90 4.39 -0.46 -1.22 114.58 118.89 1aj3 h GLU 97 Ca 0.16 -0.02 0.07 0.00 0.34 0.00 0.00 59.36 59.91 1aj3 h GLU 97 Cb 0.41 -0.08 -0.06 0.00 -0.10 0.00 0.00 28.75 28.92 1aj3 h GLU 97 CO -0.40 0.23 0.13 -0.07 -1.16 0.00 0.00 179.01 177.74 1aj3 h LEU 98 N 0.35 0.08 0.04 1.33 -0.00 -0.21 -0.11 115.31 116.80 1aj3 h LEU 98 Ca 0.17 0.07 0.02 0.00 -0.00 0.00 0.00 57.88 58.14 1aj3 h LEU 98 Cb 0.11 0.08 -0.02 0.00 -0.00 0.00 0.00 40.66 40.83 1aj3 h LEU 98 CO -0.14 0.07 -0.13 0.50 -0.00 0.00 0.00 178.44 178.74 1aj3 h LYS 99 N 0.28 -0.24 -0.47 1.13 1.63 -0.17 -0.51 116.57 118.23 1aj3 h LYS 99 Ca 0.24 0.02 0.08 0.00 -0.85 0.00 0.00 60.65 60.14 1aj3 h LYS 99 Cb 0.28 0.05 -0.07 0.00 -0.60 0.00 0.00 32.23 31.90 1aj3 h LYS 99 CO -0.28 -0.16 0.07 -0.56 -3.45 0.00 0.00 179.45 175.07 1aj3 h GLN 100 N -0.24 0.19 -0.14 1.90 3.07 -0.59 0.00 115.11 119.29 1aj3 h GLN 100 Ca 0.03 -0.01 0.02 0.00 0.09 0.00 0.00 58.65 58.78 1aj3 h GLN 100 Cb 0.28 -0.04 -0.02 0.00 0.08 0.00 0.00 27.48 27.77 1aj3 h GLN 100 CO -0.10 0.13 -0.00 1.25 0.09 0.00 0.00 178.83 180.20 1aj3 h LEU 101 N 0.20 -0.05 -0.54 0.06 6.46 -0.62 -1.17 115.31 119.64 1aj3 h LEU 101 Ca 0.24 0.03 0.06 0.00 -0.12 0.00 0.00 57.88 58.09 1aj3 h LEU 101 Cb 0.32 0.06 -0.06 0.00 -0.73 0.00 0.00 40.66 40.25 1aj3 h LEU 101 CO -0.33 -0.01 0.23 0.00 -0.62 0.00 0.00 178.44 177.71 1aj3 h ALA 102 N 1.12 0.68 -0.18 1.25 0.00 -0.34 -0.82 119.26 120.97 1aj3 h ALA 102 Ca 0.07 0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.05 1aj3 h ALA 102 Cb 0.08 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 1aj3 h ALA 102 CO -0.11 -0.15 0.01 0.00 0.00 0.00 0.00 179.25 179.00 1aj3 h ALA 103 N 1.33 0.17 -0.26 0.00 0.00 -0.58 -1.03 119.26 118.89 1aj3 h ALA 103 Ca 0.25 0.04 0.05 0.00 0.00 0.00 0.00 54.91 55.25 1aj3 h ALA 103 Cb 0.24 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 1aj3 h ALA 103 CO -0.22 -0.42 -0.02 0.00 0.00 0.00 0.00 179.25 178.59 1aj3 h ALA 104 N 1.15 0.22 -0.41 0.00 0.00 -0.65 -1.68 119.26 117.89 1aj3 h ALA 104 Ca 0.08 0.08 0.08 0.00 0.00 0.00 0.00 54.91 55.15 1aj3 h ALA 104 Cb 0.10 0.14 -0.07 0.00 0.00 0.00 0.00 17.79 17.96 1aj3 h ALA 104 CO -0.13 -0.43 -0.00 -0.09 0.00 0.00 0.00 179.25 178.59 1aj3 h ARG 105 N 0.06 0.10 -0.63 0.00 9.65 -0.74 -1.89 114.38 120.93 1aj3 h ARG 105 Ca 0.13 -0.01 0.06 0.00 -1.10 0.00 0.00 59.98 59.06 1aj3 h ARG 105 Cb 0.17 -0.02 -0.06 0.00 -1.39 0.00 0.00 29.97 28.67 1aj3 h ARG 105 CO -0.23 0.07 0.33 0.78 2.80 0.00 0.00 179.97 183.72 1aj3 h GLY 106 N 0.10 0.91 1.00 2.80 0.00 -0.60 -3.51 103.07 103.77 1aj3 h GLY 106 Ca 0.20 -0.22 0.00 0.00 0.00 0.00 0.00 47.33 47.31 1aj3 h GLY 106 CO -0.34 0.12 0.00 -1.06 0.00 0.00 0.00 176.54 175.26