#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 0.07 -0.94 1.57 7.50 -2.04 -1.23 115.11 120.04 1aj3 h GLN 11 Ca 0.00 -0.01 0.24 0.00 0.50 0.00 0.00 58.65 59.39 1aj3 h GLN 11 Cb 0.00 -0.01 -0.06 0.00 0.05 0.00 0.00 27.48 27.46 1aj3 h GLN 11 CO 0.00 0.07 0.64 0.35 -1.50 0.00 0.00 178.83 178.39 1aj3 h PHE 12 N 0.04 0.31 -0.57 2.96 3.57 -1.98 0.67 116.94 121.95 1aj3 h PHE 12 Ca 0.02 0.01 0.10 0.00 3.53 0.00 0.00 57.97 61.63 1aj3 h PHE 12 Cb 0.02 -0.09 -0.08 0.00 2.79 0.00 0.00 35.95 38.59 1aj3 h PHE 12 CO -0.07 0.06 0.13 0.35 -2.23 0.00 0.00 178.31 176.56 1aj3 h PHE 13 N 0.22 0.22 -0.16 0.41 3.04 -1.66 0.80 116.94 119.80 1aj3 h PHE 13 Ca 0.48 0.03 0.00 0.00 3.98 0.00 0.00 57.97 62.46 1aj3 h PHE 13 Cb 1.50 -0.01 -0.01 0.00 2.56 0.00 0.00 35.95 39.99 1aj3 h PHE 13 CO -0.00 -0.00 0.10 -0.09 -2.02 0.00 0.00 178.31 176.30 1aj3 h ARG 14 N 0.28 0.21 -0.88 1.11 9.65 0.36 -1.37 114.38 123.73 1aj3 h ARG 14 Ca 0.29 -0.01 0.16 0.00 -1.10 0.00 0.00 59.98 59.32 1aj3 h ARG 14 Cb 0.41 -0.05 -0.10 0.00 -1.39 0.00 0.00 29.97 28.84 1aj3 h ARG 14 CO -0.36 0.14 0.45 -0.44 2.80 0.00 0.00 179.97 182.56 1aj3 h ASP 15 N 0.21 0.53 0.13 -3.80 5.19 0.17 0.17 116.42 119.02 1aj3 h ASP 15 Ca 0.06 0.10 0.02 0.00 -0.62 0.00 0.00 57.03 56.59 1aj3 h ASP 15 Cb -0.02 0.02 -0.04 0.00 0.18 0.00 0.00 39.33 39.47 1aj3 h ASP 15 CO -0.02 0.19 -0.35 -0.03 -3.12 0.00 0.00 179.24 175.91 1aj3 h MET 16 N 0.60 -0.57 -0.50 3.56 4.05 0.15 0.33 114.93 122.57 1aj3 h MET 16 Ca 0.49 0.04 0.08 0.00 -0.28 0.00 0.00 59.70 60.03 1aj3 h MET 16 Cb 0.75 0.13 -0.07 0.00 -0.80 0.00 0.00 31.60 31.61 1aj3 h MET 16 CO -0.39 -0.38 0.12 0.38 0.23 0.00 0.00 176.91 176.87 1aj3 h ASP 17 N -0.59 0.06 -0.94 1.39 2.03 -0.62 0.15 116.42 117.90 1aj3 h ASP 17 Ca 0.03 0.08 0.18 0.00 -0.73 0.00 0.00 57.03 56.59 1aj3 h ASP 17 Cb 0.62 0.10 -0.11 0.00 -0.83 0.00 0.00 39.33 39.11 1aj3 h ASP 17 CO -0.20 0.06 0.52 0.44 -1.03 0.00 0.00 179.24 179.03 1aj3 h ASP 18 N 0.27 0.63 0.16 4.15 3.32 0.56 0.55 116.42 126.05 1aj3 h ASP 18 Ca 0.25 0.10 -0.00 0.00 0.02 0.00 0.00 57.03 57.40 1aj3 h ASP 18 Cb 0.31 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.86 1aj3 h ASP 18 CO -0.30 0.21 -0.16 -0.33 -1.72 0.00 0.00 179.24 176.95 1aj3 h GLU 19 N 0.66 -0.30 -1.02 3.56 3.07 0.25 -0.72 114.58 120.08 1aj3 h GLU 19 Ca 0.54 0.02 0.26 0.00 -0.50 0.00 0.00 59.36 59.68 1aj3 h GLU 19 Cb 0.85 0.07 -0.08 0.00 -0.84 0.00 0.00 28.75 28.75 1aj3 h GLU 19 CO -0.40 -0.20 0.67 1.49 -1.40 0.00 0.00 179.01 179.17 1aj3 h GLU 20 N -0.31 0.33 -0.57 2.33 4.57 -0.83 0.79 114.58 120.89 1aj3 h GLU 20 Ca -0.02 -0.02 0.01 0.00 -1.18 0.00 0.00 59.36 58.16 1aj3 h GLU 20 Cb 0.27 -0.07 -0.03 0.00 -0.16 0.00 0.00 28.75 28.76 1aj3 h GLU 20 CO -0.02 0.22 0.38 0.77 -1.18 0.00 0.00 179.01 179.18 1aj3 h SER 21 N 0.34 0.63 0.38 1.04 0.02 0.10 -2.55 113.55 113.51 1aj3 h SER 21 Ca 0.56 -0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 61.49 1aj3 h SER 21 Cb 1.52 -0.15 -0.03 0.00 0.14 0.00 0.00 62.40 63.87 1aj3 h SER 21 CO -0.23 0.45 -0.52 -0.25 -1.14 0.00 0.00 176.83 175.15 1aj3 h TRP 22 N 0.74 -1.45 -0.96 3.45 2.91 0.21 -1.08 115.95 119.77 1aj3 h TRP 22 Ca 0.22 0.02 0.16 0.00 1.13 0.00 0.00 58.89 60.41 1aj3 h TRP 22 Cb -0.03 0.58 -0.16 0.00 -0.51 0.00 0.00 29.16 29.04 1aj3 h TRP 22 CO -0.00 -0.65 -0.35 -0.89 -1.03 0.00 0.00 178.44 175.52 1aj3 n ILE 23 N -5.54 -0.49 -0.04 2.65 5.41 -0.97 0.43 119.36 120.81 1aj3 n ILE 23 Ca -0.11 2.23 -0.08 0.00 1.00 0.00 0.00 62.75 65.79 1aj3 n ILE 23 Cb 0.45 -2.97 -0.02 0.00 -0.71 0.00 0.00 39.64 36.39 1aj3 n ILE 23 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 176.55 176.66 1aj3 h LYS 24 N 0.00 -0.06 -0.80 0.38 1.57 -1.34 0.36 116.57 116.68 1aj3 h LYS 24 Ca 0.35 0.00 0.04 0.00 -1.87 0.00 0.00 60.65 59.17 1aj3 h LYS 24 Cb 0.59 0.01 -0.05 0.00 0.08 0.00 0.00 32.23 32.87 1aj3 h LYS 24 CO -0.95 -0.04 0.50 1.49 -0.57 0.00 0.00 179.45 179.88 1aj3 h GLU 25 N -0.07 0.95 -0.24 3.15 4.57 0.12 -1.72 114.58 121.34 1aj3 h GLU 25 Ca 0.11 -0.06 -0.07 0.00 -1.18 0.00 0.00 59.36 58.16 1aj3 h GLU 25 Cb 0.23 -0.21 -0.01 0.00 -0.16 0.00 0.00 28.75 28.60 1aj3 h GLU 25 CO -0.24 0.63 -0.12 -0.22 -1.18 0.00 0.00 179.01 177.87 1aj3 h LYS 26 N 0.97 0.51 -0.94 1.92 1.63 0.28 -2.81 116.57 118.13 1aj3 h LYS 26 Ca 0.32 -0.22 0.20 0.00 -0.85 0.00 0.00 60.65 60.10 1aj3 h LYS 26 Cb 0.04 -0.01 -0.11 0.00 -0.60 0.00 0.00 32.23 31.54 1aj3 h LYS 26 CO -0.12 0.77 0.51 -0.22 -3.45 0.00 0.00 179.45 176.94 1aj3 h LYS 27 N 0.23 0.59 -0.43 1.90 3.11 0.16 0.25 116.57 122.37 1aj3 h LYS 27 Ca 0.05 -0.04 0.07 0.00 -2.81 0.00 0.00 60.65 57.92 1aj3 h LYS 27 Cb 0.62 -0.13 -0.06 0.00 -1.00 0.00 0.00 32.23 31.66 1aj3 h LYS 27 CO 0.04 0.39 0.10 1.25 -2.81 0.00 0.00 179.45 178.41 1aj3 h LEU 28 N 0.60 0.04 -0.42 5.20 5.85 -1.07 0.39 115.31 125.91 1aj3 h LEU 28 Ca 0.56 0.07 0.06 0.00 0.84 0.00 0.00 57.88 59.41 1aj3 h LEU 28 Cb 0.94 0.08 -0.05 0.00 0.37 0.00 0.00 40.66 42.00 1aj3 h LEU 28 CO -0.43 0.06 0.12 0.25 -0.34 0.00 0.00 178.44 178.10 1aj3 h LEU 29 N 0.24 0.09 -1.40 2.25 5.85 -0.43 -0.30 115.31 121.61 1aj3 h LEU 29 Ca 0.21 0.06 0.03 0.00 0.84 0.00 0.00 57.88 59.01 1aj3 h LEU 29 Cb 0.25 0.06 -0.04 0.00 0.37 0.00 0.00 40.66 41.30 1aj3 h LEU 29 CO -0.26 0.08 0.43 0.58 -0.34 0.00 0.00 178.44 178.93 1aj3 h VAL 30 N 0.27 1.11 -0.47 1.05 2.07 -0.46 0.79 116.25 120.60 1aj3 h VAL 30 Ca 0.20 -0.27 0.00 0.00 0.82 0.00 0.00 66.70 67.45 1aj3 h VAL 30 Cb 0.22 0.24 -0.02 0.00 -1.52 0.00 0.00 31.29 30.21 1aj3 h VAL 30 CO -0.23 0.15 0.29 0.28 0.02 0.00 0.00 177.57 178.07 1aj3 h SER 31 N 0.80 0.55 0.36 0.57 0.02 0.81 -2.22 113.55 114.42 1aj3 h SER 31 Ca 0.25 -0.02 -0.32 0.00 -0.84 0.00 0.00 61.79 60.86 1aj3 h SER 31 Cb 0.03 -0.14 0.03 0.00 0.14 0.00 0.00 62.40 62.46 1aj3 h SER 31 CO -0.07 0.41 -1.44 0.77 -1.14 0.00 0.00 176.83 175.37 1aj3 h SER 32 N 0.64 0.73 -1.47 3.07 4.64 -0.57 -3.48 113.55 117.12 1aj3 h SER 32 Ca 0.17 -0.79 -0.40 0.00 -0.47 0.00 0.00 61.79 60.29 1aj3 h SER 32 Cb -0.05 -0.24 -0.13 0.00 -0.31 0.00 0.00 62.40 61.67 1aj3 h SER 32 CO -0.03 1.62 -0.40 1.21 -0.87 0.00 0.00 176.83 178.36 1aj3 n GLU 33 N -3.66 -1.50 -1.32 4.77 0.00 0.12 -2.13 120.64 116.91 1aj3 n GLU 33 Ca -0.15 1.13 -0.13 0.00 0.00 0.00 0.00 57.16 58.01 1aj3 n GLU 33 Cb 1.09 -5.56 -0.05 0.00 0.00 0.00 0.00 31.44 26.91 1aj3 n GLU 33 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.13 176.73 1aj3 n ASP 34 N -1.40 -4.55 -4.56 4.31 5.75 -1.26 -4.89 116.55 109.95 1aj3 n ASP 34 Ca -0.21 0.32 -0.38 0.00 -0.01 0.00 0.00 54.79 54.50 1aj3 n ASP 34 Cb 0.66 -3.76 0.04 0.00 -1.03 0.00 0.00 41.12 37.03 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 -1.99 0.31 0.00 2.11 4.11 -0.91 -4.92 117.16 115.87 1aj3 n TYR 35 Ca -0.13 0.46 0.00 0.00 -0.00 0.00 0.00 57.90 58.23 1aj3 n TYR 35 Cb 0.52 -2.08 0.00 0.00 -0.00 0.00 0.00 39.34 37.78 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.86 177.27 1aj3 n GLY 36 N 1.46 1.31 2.85 -7.48 0.00 -1.26 -5.07 105.19 96.99 1aj3 n GLY 36 Ca 0.12 0.05 -0.03 0.00 0.00 0.00 0.00 46.02 46.16 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 -2.78 -0.02 1.61 3.00 -1.26 -4.97 116.66 112.24 1aj3 n ARG 37 Ca 0.00 2.33 0.07 0.00 -0.00 0.00 0.00 57.85 60.25 1aj3 n ARG 37 Cb 0.00 -4.63 -0.15 0.00 0.00 0.00 0.00 32.46 27.67 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 0.61 0.43 -0.32 6.15 5.75 -1.26 -4.50 116.55 123.41 1aj3 n ASP 38 Ca 0.02 0.00 0.13 0.00 -0.01 0.00 0.00 54.79 54.93 1aj3 n ASP 38 Cb 0.18 1.75 0.28 0.00 -1.03 0.00 0.00 41.12 42.30 1aj3 n ASP 38 CO 0.00 0.00 0.00 -0.07 -0.11 0.00 0.00 177.20 177.02 1aj3 h LEU 39 N 0.00 -0.34 -6.14 -2.12 3.38 -2.03 -2.67 115.31 105.39 1aj3 h LEU 39 Ca -0.08 0.25 -0.67 0.00 0.09 0.00 0.00 57.88 57.46 1aj3 h LEU 39 Cb 1.12 0.41 0.00 0.00 0.09 0.00 0.00 40.66 42.29 1aj3 h LEU 39 CO 0.00 -0.29 2.80 1.07 0.09 0.00 0.00 178.44 182.11 1aj3 n THR 40 N -5.41 2.76 -0.29 0.22 5.66 -1.26 -4.77 114.28 111.19 1aj3 n THR 40 Ca 0.22 -2.35 0.27 0.00 -3.05 0.00 0.00 64.05 59.14 1aj3 n THR 40 Cb 0.71 -2.47 0.50 0.00 -1.55 0.00 0.00 70.33 67.52 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 4.25 -0.74 0.49 1.09 0.00 -1.01 -0.24 105.19 109.04 1aj3 n GLY 41 Ca 0.52 0.74 -0.18 0.00 0.00 0.00 0.00 46.02 47.10 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 -1.88 0.29 116.25 114.76 1aj3 h VAL 42 Ca 0.74 0.00 -0.04 0.00 -1.23 0.00 0.00 66.70 66.16 1aj3 h VAL 42 Cb 1.91 0.00 -0.01 0.00 -2.13 0.00 0.00 31.29 31.07 1aj3 h VAL 42 CO -0.71 0.00 -0.21 1.56 -1.23 0.00 0.00 177.57 176.98 1aj3 h GLN 43 N -1.11 0.00 -0.35 5.19 1.08 -1.41 -2.58 115.11 115.93 1aj3 h GLN 43 Ca -0.09 0.00 -0.05 0.00 -1.45 0.00 0.00 58.65 57.05 1aj3 h GLN 43 Cb 0.90 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.32 1aj3 h GLN 43 CO 0.07 0.21 0.01 -0.97 -0.95 0.00 0.00 178.83 177.19 1aj3 h ASN 44 N 0.00 0.60 0.36 1.46 -1.24 -0.12 0.66 115.58 117.30 1aj3 h ASN 44 Ca -0.00 -0.30 -0.02 0.00 0.71 0.00 0.00 56.30 56.69 1aj3 h ASN 44 Cb 0.47 -0.16 0.00 0.00 0.73 0.00 0.00 38.32 39.36 1aj3 h ASN 44 CO 0.03 0.76 -0.17 -0.07 -1.29 0.00 0.00 177.43 176.68 1aj3 h LEU 45 N 0.43 -0.41 -0.87 0.34 3.38 -0.05 0.08 115.31 118.21 1aj3 h LEU 45 Ca 0.10 -0.05 0.08 0.00 0.09 0.00 0.00 57.88 58.11 1aj3 h LEU 45 Cb 0.44 0.11 -0.07 0.00 0.09 0.00 0.00 40.66 41.23 1aj3 h LEU 45 CO 0.02 -0.21 0.52 -0.09 0.09 0.00 0.00 178.44 178.77 1aj3 h ARG 46 N -0.59 0.88 -0.31 1.13 9.65 -1.48 -0.74 114.38 122.92 1aj3 h ARG 46 Ca -0.05 -0.05 0.01 0.00 -1.10 0.00 0.00 59.98 58.79 1aj3 h ARG 46 Cb 0.44 -0.20 -0.02 0.00 -1.39 0.00 0.00 29.97 28.80 1aj3 h ARG 46 CO 0.08 0.58 0.18 -0.22 2.80 0.00 0.00 179.97 183.40 1aj3 h LYS 47 N 0.91 0.37 0.20 0.20 3.64 -0.58 -0.34 116.57 120.96 1aj3 h LYS 47 Ca 0.40 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.77 1aj3 h LYS 47 Cb 0.29 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.01 1aj3 h LYS 47 CO -0.22 0.24 -0.22 0.87 -2.27 0.00 0.00 179.45 177.86 1aj3 h LYS 48 N 0.38 -0.44 -0.57 1.90 6.56 0.05 -1.22 116.57 123.24 1aj3 h LYS 48 Ca 0.12 0.03 0.11 0.00 -1.06 0.00 0.00 60.65 59.85 1aj3 h LYS 48 Cb -0.01 0.10 -0.09 0.00 -0.57 0.00 0.00 32.23 31.66 1aj3 h LYS 48 CO -0.05 -0.29 0.06 1.25 -2.06 0.00 0.00 179.45 178.35 1aj3 h HIS 49 N -0.45 0.07 -0.63 -1.35 -0.00 -0.93 0.06 115.15 111.92 1aj3 h HIS 49 Ca 0.00 0.04 0.09 0.00 -0.00 0.00 0.00 60.37 60.50 1aj3 h HIS 49 Cb 0.43 0.06 -0.07 0.00 -0.00 0.00 0.00 27.41 27.83 1aj3 h HIS 49 CO -0.17 -0.09 0.26 -0.22 -0.00 0.00 0.00 177.93 177.71 1aj3 h LYS 50 N 0.18 0.44 -0.83 5.26 3.11 -0.56 -0.17 116.57 124.00 1aj3 h LYS 50 Ca 0.29 -0.03 0.02 0.00 -2.81 0.00 0.00 60.65 58.12 1aj3 h LYS 50 Cb 0.45 -0.10 -0.04 0.00 -1.00 0.00 0.00 32.23 31.54 1aj3 h LYS 50 CO -0.43 0.29 0.55 -0.09 -2.81 0.00 0.00 179.45 176.95 1aj3 h ARG 51 N 0.45 1.07 0.52 1.90 2.43 0.16 0.04 114.38 120.95 1aj3 h ARG 51 Ca 0.31 -0.06 -0.02 0.00 -0.81 0.00 0.00 59.98 59.40 1aj3 h ARG 51 Cb 0.37 -0.24 -0.01 0.00 -0.42 0.00 0.00 29.97 29.67 1aj3 h ARG 51 CO -0.29 0.71 -0.33 1.25 -1.51 0.00 0.00 179.97 179.79 1aj3 h LEU 52 N 1.10 -0.84 -0.56 3.80 6.46 0.27 0.15 115.31 125.69 1aj3 h LEU 52 Ca 0.31 0.05 0.07 0.00 -0.12 0.00 0.00 57.88 58.19 1aj3 h LEU 52 Cb -0.09 0.25 -0.06 0.00 -0.73 0.00 0.00 40.66 40.03 1aj3 h LEU 52 CO -0.08 -0.52 0.24 -0.08 -0.62 0.00 0.00 178.44 177.38 1aj3 h GLU 53 N -0.81 0.44 -0.34 1.25 4.22 -0.89 -1.17 114.58 117.27 1aj3 h GLU 53 Ca -0.06 -0.03 0.03 0.00 0.08 0.00 0.00 59.36 59.39 1aj3 h GLU 53 Cb 0.67 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.79 1aj3 h GLU 53 CO 0.05 0.29 0.13 0.00 -2.18 0.00 0.00 179.01 177.31 1aj3 h ALA 54 N 1.35 0.40 0.08 2.92 0.00 -0.72 0.55 119.26 123.83 1aj3 h ALA 54 Ca 0.26 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.23 1aj3 h ALA 54 Cb 0.25 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 1aj3 h ALA 54 CO -0.23 -0.25 -0.34 1.49 0.00 0.00 0.00 179.25 179.92 1aj3 h GLU 55 N 0.29 -0.52 -0.80 0.00 4.57 0.20 -0.51 114.58 117.81 1aj3 h GLU 55 Ca 0.15 0.04 0.02 0.00 -1.18 0.00 0.00 59.36 58.39 1aj3 h GLU 55 Cb 0.11 0.12 -0.04 0.00 -0.16 0.00 0.00 28.75 28.77 1aj3 h GLU 55 CO -0.14 -0.34 0.53 1.25 -1.18 0.00 0.00 179.01 179.12 1aj3 h LEU 56 N -0.54 0.88 -1.03 1.64 5.85 -0.97 -0.09 115.31 121.05 1aj3 h LEU 56 Ca 0.04 -0.02 -0.03 0.00 0.84 0.00 0.00 57.88 58.72 1aj3 h LEU 56 Cb 0.59 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 41.37 1aj3 h LEU 56 CO -0.23 0.62 0.35 0.00 -0.34 0.00 0.00 178.44 178.84 1aj3 h ALA 57 N 1.52 1.24 0.00 1.25 0.00 -0.11 -1.78 119.26 121.39 1aj3 h ALA 57 Ca 0.31 -0.14 -0.12 0.00 0.00 0.00 0.00 54.91 54.95 1aj3 h ALA 57 Cb -0.04 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.45 1aj3 h ALA 57 CO -0.08 0.58 -0.60 0.00 0.00 0.00 0.00 179.25 179.15 1aj3 h ALA 58 N 1.35 0.63 -0.17 0.00 0.00 -0.31 -3.32 119.26 117.45 1aj3 h ALA 58 Ca 0.25 -0.53 -0.20 0.00 0.00 0.00 0.00 54.91 54.44 1aj3 h ALA 58 Cb 0.11 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 17.83 1aj3 h ALA 58 CO -0.03 0.71 -0.66 0.45 0.00 0.00 0.00 179.25 179.72 1aj3 h HIS 59 N 0.00 0.98 0.36 0.00 -0.00 -0.60 -3.05 115.15 112.84 1aj3 h HIS 59 Ca -0.01 -0.42 -0.01 0.00 -0.00 0.00 0.00 60.37 59.93 1aj3 h HIS 59 Cb 1.44 -0.16 -0.03 0.00 -0.00 0.00 0.00 27.41 28.67 1aj3 h HIS 59 CO 0.00 1.23 -0.45 0.93 -0.00 0.00 0.00 177.93 179.64 1aj3 h GLU 60 N 0.45 -0.80 -0.02 2.45 3.07 -1.43 0.53 114.58 118.84 1aj3 h GLU 60 Ca -0.04 0.05 0.02 0.00 -0.50 0.00 0.00 59.36 58.90 1aj3 h GLU 60 Cb 1.29 0.18 -0.02 0.00 -0.84 0.00 0.00 28.75 29.36 1aj3 h GLU 60 CO 0.14 -0.53 -0.10 -1.35 -1.40 0.00 0.00 179.01 175.77 1aj3 h PRO 61 N -0.83 -0.15 -0.06 2.33 0.11 -1.70 0.17 132.00 131.86 1aj3 h PRO 61 Ca -0.04 0.01 0.03 0.00 0.11 0.00 0.00 66.00 66.11 1aj3 h PRO 61 Cb 0.74 0.03 -0.04 0.00 0.11 0.00 0.00 31.00 31.85 1aj3 h PRO 61 CO -0.11 -0.10 -0.16 0.00 -0.21 0.00 0.00 178.00 177.43 1aj3 h ALA 62 N 0.84 -0.13 0.46 -0.75 0.00 -1.48 -0.27 119.26 117.93 1aj3 h ALA 62 Ca 0.04 0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 1aj3 h ALA 62 Cb 0.21 0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1aj3 h ALA 62 CO -0.11 -0.63 -0.22 0.82 0.00 0.00 0.00 179.25 179.11 1aj3 h ILE 63 N -0.23 0.36 -0.68 0.00 5.03 -0.82 -3.20 117.51 117.98 1aj3 h ILE 63 Ca 0.07 -0.51 0.14 0.00 -0.12 0.00 0.00 64.86 64.44 1aj3 h ILE 63 Cb 0.33 0.52 -0.12 0.00 -3.03 0.00 0.00 36.82 34.51 1aj3 h ILE 63 CO -0.20 0.06 -0.08 1.56 -0.68 0.00 0.00 178.15 178.82 1aj3 h GLN 64 N -1.00 0.05 -0.57 2.37 7.50 -0.66 -0.98 115.11 121.82 1aj3 h GLN 64 Ca -0.06 -0.00 0.10 0.00 0.50 0.00 0.00 58.65 59.18 1aj3 h GLN 64 Cb 0.58 -0.01 -0.11 0.00 0.05 0.00 0.00 27.48 27.99 1aj3 h GLN 64 CO 0.10 0.03 -0.38 0.78 -1.50 0.00 0.00 178.83 177.87 1aj3 h GLY 65 N 0.05 -0.28 0.90 3.46 0.00 -1.08 0.35 103.07 106.48 1aj3 h GLY 65 Ca 0.35 0.49 0.01 0.00 0.00 0.00 0.00 47.33 48.18 1aj3 h GLY 65 CO -0.64 -0.19 -0.02 -2.08 0.00 0.00 0.00 176.54 173.61 1aj3 h VAL 66 N -0.20 0.94 -0.24 4.60 2.07 -1.21 -2.00 116.25 120.21 1aj3 h VAL 66 Ca 0.20 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.79 1aj3 h VAL 66 Cb 0.56 0.94 -0.07 0.00 -1.52 0.00 0.00 31.29 31.20 1aj3 h VAL 66 CO -0.67 0.00 -0.22 0.25 0.02 0.00 0.00 177.57 176.94 1aj3 h LEU 67 N -0.01 -0.72 -0.45 2.57 6.46 -0.27 0.25 115.31 123.14 1aj3 h LEU 67 Ca 0.02 0.13 0.09 0.00 -0.12 0.00 0.00 57.88 58.00 1aj3 h LEU 67 Cb 0.05 0.34 -0.08 0.00 -0.73 0.00 0.00 40.66 40.24 1aj3 h LEU 67 CO -0.05 -0.26 -0.04 -0.78 -0.62 0.00 0.00 178.44 176.68 1aj3 h ASP 68 N -0.23 -0.28 0.06 1.25 3.58 -0.14 0.16 116.42 120.83 1aj3 h ASP 68 Ca 0.14 0.12 0.01 0.00 0.42 0.00 0.00 57.03 57.71 1aj3 h ASP 68 Cb 0.44 0.22 -0.02 0.00 1.72 0.00 0.00 39.33 41.70 1aj3 h ASP 68 CO -0.37 -0.10 -0.11 0.74 -2.88 0.00 0.00 179.24 176.52 1aj3 h THR 69 N 0.06 0.73 -0.87 2.25 2.02 -0.57 -0.94 112.91 115.60 1aj3 h THR 69 Ca 0.22 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.47 1aj3 h THR 69 Cb 0.33 0.73 -0.06 0.00 -1.74 0.00 0.00 68.15 67.42 1aj3 h THR 69 CO -0.41 0.00 0.56 1.23 0.37 0.00 0.00 175.52 177.28 1aj3 h GLY 70 N -0.22 1.24 1.49 2.16 0.00 -0.25 -0.07 103.07 107.42 1aj3 h GLY 70 Ca 0.02 -0.38 -0.05 0.00 0.00 0.00 0.00 47.33 46.92 1aj3 h GLY 70 CO -0.07 0.26 0.06 1.70 0.00 0.00 0.00 176.54 178.50 1aj3 h LYS 71 N 0.94 0.63 -0.28 4.80 3.64 -0.09 -1.32 116.57 124.90 1aj3 h LYS 71 Ca 0.38 -0.13 0.01 0.00 -1.27 0.00 0.00 60.65 59.64 1aj3 h LYS 71 Cb 0.26 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.97 1aj3 h LYS 71 CO -0.15 0.61 0.17 0.87 -2.27 0.00 0.00 179.45 178.69 1aj3 h LYS 72 N 0.61 0.35 -0.77 1.90 1.57 0.34 0.17 116.57 120.75 1aj3 h LYS 72 Ca 0.14 -0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.87 1aj3 h LYS 72 Cb 0.30 -0.08 -0.04 0.00 0.08 0.00 0.00 32.23 32.49 1aj3 h LYS 72 CO 0.00 0.23 0.38 -0.07 -0.57 0.00 0.00 179.45 179.42 1aj3 h LEU 73 N 0.36 0.99 -0.19 2.94 3.38 -1.07 -2.95 115.31 118.77 1aj3 h LEU 73 Ca 0.11 -0.13 -0.00 0.00 0.09 0.00 0.00 57.88 57.95 1aj3 h LEU 73 Cb -0.02 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.46 1aj3 h LEU 73 CO -0.04 0.84 0.12 0.28 0.09 0.00 0.00 178.44 179.73 1aj3 h SER 74 N 1.08 0.23 -0.25 -0.43 0.02 -0.59 0.28 113.55 113.88 1aj3 h SER 74 Ca 0.26 -0.05 0.04 0.00 -0.84 0.00 0.00 61.79 61.20 1aj3 h SER 74 Cb 0.10 -0.06 -0.07 0.00 0.14 0.00 0.00 62.40 62.51 1aj3 h SER 74 CO -0.04 0.22 -0.54 0.44 -1.14 0.00 0.00 176.83 175.77 1aj3 h ASP 75 N 0.23 -1.76 0.23 3.07 3.32 -0.51 -0.28 116.42 120.73 1aj3 h ASP 75 Ca 0.07 0.22 -0.22 0.00 0.02 0.00 0.00 57.03 57.12 1aj3 h ASP 75 Cb 0.03 0.70 0.00 0.00 0.22 0.00 0.00 39.33 40.28 1aj3 h ASP 75 CO -0.01 -0.45 -0.88 -2.24 -1.72 0.00 0.00 179.24 173.94 1aj3 h ASP 76 N -0.50 0.60 0.03 6.45 3.04 -1.58 -3.31 116.42 121.14 1aj3 h ASP 76 Ca 0.05 -0.45 0.03 0.00 -3.24 0.00 0.00 57.03 53.43 1aj3 h ASP 76 Cb 0.64 -0.18 -0.04 0.00 -1.04 0.00 0.00 39.33 38.71 1aj3 h ASP 76 CO -0.51 1.23 -0.23 -1.13 -2.04 0.00 0.00 179.24 176.56 1aj3 h ASN 77 N 0.29 -0.67 0.00 4.15 -0.00 -0.59 -3.45 115.58 115.31 1aj3 h ASN 77 Ca -0.07 0.09 0.00 0.00 -0.00 0.00 0.00 56.30 56.32 1aj3 h ASN 77 Cb 1.50 0.27 0.00 0.00 -0.00 0.00 0.00 38.32 40.09 1aj3 h ASN 77 CO 0.16 -0.30 0.00 0.41 -0.00 0.00 0.00 177.43 177.69 1aj3 n THR 78 N -5.35 0.00 -3.36 -3.57 -1.04 -0.15 -4.70 114.28 96.11 1aj3 n THR 78 Ca -0.05 0.00 -0.45 0.00 -2.04 0.00 0.00 64.05 61.51 1aj3 n THR 78 Cb 0.27 0.00 -0.06 0.00 -1.82 0.00 0.00 70.33 68.72 1aj3 n THR 78 CO 0.00 0.00 0.00 0.27 -0.64 0.00 0.00 175.07 174.70 1aj3 s ILE 79 N 0.00 5.02 0.00 12.58 -4.36 -1.26 -4.19 121.20 128.99 1aj3 s ILE 79 Ca 0.00 -1.55 0.00 0.00 -0.26 0.00 0.00 60.65 58.84 1aj3 s ILE 79 Cb 0.00 -4.23 0.00 0.00 1.25 0.00 0.00 42.46 39.48 1aj3 s ILE 79 CO 0.00 -0.85 0.00 0.61 0.24 0.00 0.00 174.94 174.94 1aj3 n GLY 80 N 5.18 1.20 0.38 6.27 0.00 -1.26 -4.99 105.19 111.97 1aj3 n GLY 80 Ca -0.13 0.00 0.24 0.00 0.00 0.00 0.00 46.02 46.14 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 0.35 -0.42 1.61 5.09 -1.86 0.10 116.57 121.44 1aj3 h LYS 81 Ca 0.00 -0.02 0.09 0.00 0.09 0.00 0.00 60.65 60.81 1aj3 h LYS 81 Cb 0.00 -0.08 -0.09 0.00 0.10 0.00 0.00 32.23 32.17 1aj3 h LYS 81 CO 0.00 0.23 -0.15 0.93 -2.09 0.00 0.00 179.45 178.36 1aj3 h GLU 82 N 0.36 -0.06 -0.27 0.07 3.07 -1.94 0.62 114.58 116.43 1aj3 h GLU 82 Ca 0.69 0.00 0.05 0.00 -0.50 0.00 0.00 59.36 59.61 1aj3 h GLU 82 Cb 1.69 0.01 -0.04 0.00 -0.84 0.00 0.00 28.75 29.57 1aj3 h GLU 82 CO -0.47 -0.04 -0.02 1.49 -1.40 0.00 0.00 179.01 178.57 1aj3 h GLU 83 N -0.06 0.06 -0.35 2.33 4.57 -1.22 -1.29 114.58 118.61 1aj3 h GLU 83 Ca 0.21 -0.00 0.07 0.00 -1.18 0.00 0.00 59.36 58.45 1aj3 h GLU 83 Cb 0.38 -0.01 -0.06 0.00 -0.16 0.00 0.00 28.75 28.89 1aj3 h GLU 83 CO -0.47 0.04 -0.04 0.82 -1.18 0.00 0.00 179.01 178.18 1aj3 h ILE 84 N 0.06 0.69 -0.44 2.32 2.04 -1.10 -0.02 117.51 121.06 1aj3 h ILE 84 Ca 0.13 -0.02 0.09 0.00 1.00 0.00 0.00 64.86 66.06 1aj3 h ILE 84 Cb 0.18 0.64 -0.08 0.00 -0.74 0.00 0.00 36.82 36.82 1aj3 h ILE 84 CO -0.23 0.01 -0.03 -0.61 0.00 0.00 0.00 178.15 177.29 1aj3 h GLN 85 N 0.05 0.08 -0.22 2.37 5.75 -0.23 0.18 115.11 123.08 1aj3 h GLN 85 Ca 0.17 -0.00 0.03 0.00 -0.15 0.00 0.00 58.65 58.70 1aj3 h GLN 85 Cb 0.25 -0.02 -0.03 0.00 1.07 0.00 0.00 27.48 28.75 1aj3 h GLN 85 CO -0.32 0.05 0.01 0.37 -2.65 0.00 0.00 178.83 176.29 1aj3 h GLN 86 N 0.08 0.09 -0.12 1.69 -0.00 -0.29 0.70 115.11 117.25 1aj3 h GLN 86 Ca 0.22 -0.01 0.04 0.00 -0.00 0.00 0.00 58.65 58.90 1aj3 h GLN 86 Cb 0.33 -0.02 -0.04 0.00 0.00 0.00 0.00 27.48 27.75 1aj3 h GLN 86 CO -0.39 0.06 -0.12 -0.09 0.00 0.00 0.00 178.83 178.29 1aj3 h ARG 87 N 0.09 -0.14 -0.85 1.69 9.65 0.17 -1.39 114.38 123.59 1aj3 h ARG 87 Ca 0.10 0.01 0.03 0.00 -1.10 0.00 0.00 59.98 59.03 1aj3 h ARG 87 Cb 0.12 0.03 -0.05 0.00 -1.39 0.00 0.00 29.97 28.69 1aj3 h ARG 87 CO -0.16 -0.09 0.56 1.25 2.80 0.00 0.00 179.97 184.32 1aj3 h LEU 88 N -0.15 0.92 -2.00 3.80 7.12 -0.34 -0.40 115.31 124.27 1aj3 h LEU 88 Ca 0.08 -0.01 -0.01 0.00 0.13 0.00 0.00 57.88 58.08 1aj3 h LEU 88 Cb 0.27 -0.22 -0.00 0.00 -0.53 0.00 0.00 40.66 40.18 1aj3 h LEU 88 CO -0.21 0.64 -0.03 0.00 -0.13 0.00 0.00 178.44 178.71 1aj3 h ALA 89 N 1.50 1.88 -0.38 1.25 0.00 0.17 -1.86 119.26 121.81 1aj3 h ALA 89 Ca 0.34 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.14 1aj3 h ALA 89 Cb 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1aj3 h ALA 89 CO -0.10 0.04 -0.05 0.37 0.00 0.00 0.00 179.25 179.51 1aj3 h GLN 90 N 0.00 0.70 -0.31 0.00 5.75 -0.18 -2.06 115.11 119.02 1aj3 h GLN 90 Ca -0.00 -0.25 -0.00 0.00 -0.15 0.00 0.00 58.65 58.25 1aj3 h GLN 90 Cb 0.06 -0.05 -0.01 0.00 1.07 0.00 0.00 27.48 28.54 1aj3 h GLN 90 CO 0.00 0.83 0.19 0.35 -2.65 0.00 0.00 178.83 177.56 1aj3 h PHE 91 N 0.51 0.40 -0.13 3.99 3.57 -1.22 -2.31 116.94 121.75 1aj3 h PHE 91 Ca 0.10 -0.00 0.04 0.00 3.53 0.00 0.00 57.97 61.64 1aj3 h PHE 91 Cb 0.55 -0.13 -0.05 0.00 2.79 0.00 0.00 35.95 39.11 1aj3 h PHE 91 CO 0.05 0.29 -0.20 0.28 -2.23 0.00 0.00 178.31 176.50 1aj3 h VAL 92 N 0.40 0.50 -0.51 1.41 2.07 -1.35 0.11 116.25 118.88 1aj3 h VAL 92 Ca 0.11 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.72 1aj3 h VAL 92 Cb 0.01 0.50 -0.10 0.00 -1.52 0.00 0.00 31.29 30.18 1aj3 h VAL 92 CO -0.02 0.00 -0.38 -2.24 0.02 0.00 0.00 177.57 174.95 1aj3 h ASP 93 N -0.25 -1.28 0.26 0.57 2.03 -1.07 0.43 116.42 117.11 1aj3 h ASP 93 Ca 0.10 0.22 0.01 0.00 -0.73 0.00 0.00 57.03 56.63 1aj3 h ASP 93 Cb 0.40 0.60 -0.03 0.00 -0.83 0.00 0.00 39.33 39.46 1aj3 h ASP 93 CO -0.27 -0.33 -0.37 0.45 -1.03 0.00 0.00 179.24 177.69 1aj3 h HIS 94 N -0.23 -1.01 -0.91 4.15 3.86 -0.84 -1.35 115.15 118.82 1aj3 h HIS 94 Ca 0.19 0.01 0.25 0.00 -1.16 0.00 0.00 60.37 59.66 1aj3 h HIS 94 Cb 0.56 0.41 -0.14 0.00 1.06 0.00 0.00 27.41 29.30 1aj3 h HIS 94 CO -0.63 -0.50 0.36 2.35 0.86 0.00 0.00 177.93 180.37 1aj3 h TRP 95 N -0.69 0.57 0.22 2.45 7.01 0.49 0.01 115.95 126.01 1aj3 h TRP 95 Ca -0.00 0.04 0.01 0.00 2.11 0.00 0.00 58.89 61.05 1aj3 h TRP 95 Cb 0.66 -0.11 -0.04 0.00 -2.10 0.00 0.00 29.16 27.57 1aj3 h TRP 95 CO -0.26 -0.15 -0.52 -0.22 -2.79 0.00 0.00 178.44 174.49 1aj3 h LYS 96 N 0.29 -0.79 -0.70 2.65 3.64 0.94 0.16 116.57 122.76 1aj3 h LYS 96 Ca 0.60 0.05 0.15 0.00 -1.27 0.00 0.00 60.65 60.18 1aj3 h LYS 96 Cb 1.22 0.18 -0.10 0.00 -0.41 0.00 0.00 32.23 33.12 1aj3 h LYS 96 CO -0.61 -0.52 0.16 1.49 -2.27 0.00 0.00 179.45 177.70 1aj3 h GLU 97 N -0.82 0.26 -0.32 1.90 4.57 -0.56 0.71 114.58 120.33 1aj3 h GLU 97 Ca -0.02 -0.02 0.01 0.00 -1.18 0.00 0.00 59.36 58.16 1aj3 h GLU 97 Cb 0.79 -0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 29.30 1aj3 h GLU 97 CO -0.23 0.17 0.19 1.25 -1.18 0.00 0.00 179.01 179.20 1aj3 h LEU 98 N 0.26 0.30 -0.35 1.64 7.12 -0.63 -0.60 115.31 123.05 1aj3 h LEU 98 Ca 0.39 0.00 0.03 0.00 0.13 0.00 0.00 57.88 58.43 1aj3 h LEU 98 Cb 0.64 -0.06 -0.03 0.00 -0.53 0.00 0.00 40.66 40.68 1aj3 h LEU 98 CO -0.49 0.22 0.15 0.11 -0.13 0.00 0.00 178.44 178.30 1aj3 h LYS 99 N 0.38 0.31 0.14 1.25 1.79 0.11 -0.39 116.57 120.15 1aj3 h LYS 99 Ca 0.13 -0.02 0.01 0.00 -2.18 0.00 0.00 60.65 58.59 1aj3 h LYS 99 Cb 0.00 -0.07 -0.02 0.00 -1.58 0.00 0.00 32.23 30.56 1aj3 h LYS 99 CO -0.06 0.20 -0.21 1.96 -1.08 0.00 0.00 179.45 180.27 1aj3 h GLN 100 N 0.32 -0.39 -0.60 3.15 7.50 -0.56 -0.72 115.11 123.81 1aj3 h GLN 100 Ca 0.15 0.03 0.10 0.00 0.50 0.00 0.00 58.65 59.43 1aj3 h GLN 100 Cb 0.09 0.09 -0.08 0.00 0.05 0.00 0.00 27.48 27.64 1aj3 h GLN 100 CO -0.13 -0.26 0.20 -0.07 -1.50 0.00 0.00 178.83 177.07 1aj3 h LEU 101 N -0.41 0.17 -0.27 1.46 3.38 -0.77 -0.94 115.31 117.92 1aj3 h LEU 101 Ca 0.02 0.09 0.03 0.00 0.09 0.00 0.00 57.88 58.11 1aj3 h LEU 101 Cb 0.42 0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.22 1aj3 h LEU 101 CO -0.10 0.10 0.07 0.00 0.09 0.00 0.00 178.44 178.60 1aj3 h ALA 102 N 1.43 0.29 -0.35 1.53 0.00 -0.57 -1.10 119.26 120.49 1aj3 h ALA 102 Ca 0.31 0.04 0.04 0.00 0.00 0.00 0.00 54.91 55.30 1aj3 h ALA 102 Cb 0.40 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.20 1aj3 h ALA 102 CO -0.33 -0.34 0.10 0.00 0.00 0.00 0.00 179.25 178.68 1aj3 h ALA 103 N 1.19 0.39 -0.29 0.00 0.00 -0.25 -0.55 119.26 119.76 1aj3 h ALA 103 Ca 0.12 0.05 0.05 0.00 0.00 0.00 0.00 54.91 55.13 1aj3 h ALA 103 Cb 0.11 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 17.90 1aj3 h ALA 103 CO -0.15 -0.29 0.03 0.00 0.00 0.00 0.00 179.25 178.84 1aj3 h ALA 104 N 1.24 0.29 -0.70 0.00 0.00 -0.75 -1.81 119.26 117.52 1aj3 h ALA 104 Ca 0.16 0.07 0.04 0.00 0.00 0.00 0.00 54.91 55.18 1aj3 h ALA 104 Cb 0.15 0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.00 1aj3 h ALA 104 CO -0.18 -0.38 0.43 0.00 0.00 0.00 0.00 179.25 179.12 1aj3 h ARG 105 N 0.13 0.79 -0.64 0.00 2.47 -0.75 -1.38 114.38 115.00 1aj3 h ARG 105 Ca 0.14 -0.05 0.19 0.00 -1.26 0.00 0.00 59.98 59.00 1aj3 h ARG 105 Cb 0.17 -0.18 -0.03 0.00 -1.65 0.00 0.00 29.97 28.28 1aj3 h ARG 105 CO -0.21 0.53 0.55 0.78 0.56 0.00 0.00 179.97 182.18 1aj3 h GLY 106 N 0.82 0.00 0.81 0.04 0.00 -0.23 -3.51 103.07 101.00 1aj3 h GLY 106 Ca 0.29 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.62 1aj3 h GLY 106 CO -0.13 0.00 0.00 -0.18 0.00 0.00 0.00 176.54 176.23