#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qlk s SER 1 N 0.00 0.96 0.40 7.83 0.01 -1.26 -5.03 113.70 116.62 1qlk s SER 1 Ca 0.00 -1.50 0.06 0.00 1.31 0.00 0.00 55.95 55.82 1qlk s SER 1 Cb 0.00 0.67 0.82 0.00 0.21 0.00 0.00 66.02 67.72 1qlk s SER 1 CO 0.00 -1.31 2.05 -0.33 0.41 0.00 0.00 173.24 174.06 1qlk h GLU 2 N 2.09 0.60 -0.56 12.44 5.08 -2.06 -2.39 114.58 129.79 1qlk h GLU 2 Ca -0.28 -0.04 0.01 0.00 -1.00 0.00 0.00 59.36 58.05 1qlk h GLU 2 Cb 1.24 -0.13 -0.03 0.00 0.50 0.00 0.00 28.75 30.33 1qlk h GLU 2 CO 0.39 0.39 0.37 1.25 -1.00 0.00 0.00 179.01 180.40 1qlk h LEU 3 N 0.61 0.63 -0.71 1.33 6.46 -2.00 -1.16 115.31 120.48 1qlk h LEU 3 Ca 0.17 -0.01 -0.01 0.00 -0.12 0.00 0.00 57.88 57.90 1qlk h LEU 3 Cb -0.07 -0.15 -0.03 0.00 -0.73 0.00 0.00 40.66 39.67 1qlk h LEU 3 CO -0.04 0.45 0.41 -0.08 -0.62 0.00 0.00 178.44 178.57 1qlk h GLU 4 N 0.74 0.97 -0.88 1.25 4.81 -1.83 -2.36 114.58 117.28 1qlk h GLU 4 Ca 0.21 -0.10 -0.03 0.00 -0.13 0.00 0.00 59.36 59.31 1qlk h GLU 4 Cb -0.08 -0.20 -0.04 0.00 0.63 0.00 0.00 28.75 29.06 1qlk h GLU 4 CO -0.05 0.70 0.44 0.87 -0.73 0.00 0.00 179.01 180.25 1qlk h LYS 5 N 0.96 1.25 -1.01 1.92 1.57 -1.26 -2.47 116.57 117.53 1qlk h LYS 5 Ca 0.25 -0.17 0.01 0.00 -1.87 0.00 0.00 60.65 58.87 1qlk h LYS 5 Cb -0.00 -0.23 -0.05 0.00 0.08 0.00 0.00 32.23 32.02 1qlk h LYS 5 CO -0.04 0.94 0.67 0.00 -0.57 0.00 0.00 179.45 180.44 1qlk h ALA 6 N 1.24 1.28 -0.97 3.86 0.00 -0.72 -0.20 119.26 123.75 1qlk h ALA 6 Ca 0.30 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 55.15 1qlk h ALA 6 Cb 0.09 -0.41 -0.05 0.00 0.00 0.00 0.00 17.79 17.42 1qlk h ALA 6 CO -0.04 0.67 0.64 0.52 0.00 0.00 0.00 179.25 181.04 1qlk h MET 7 N 1.37 1.28 -0.38 0.00 2.86 -1.08 -0.76 114.93 118.22 1qlk h MET 7 Ca 0.37 -0.08 -0.16 0.00 -2.06 0.00 0.00 59.70 57.77 1qlk h MET 7 Cb -0.16 -0.29 -0.01 0.00 0.06 0.00 0.00 31.60 31.21 1qlk h MET 7 CO -0.08 0.85 -0.40 0.28 1.06 0.00 0.00 176.91 178.62 1qlk h VAL 8 N 1.32 1.27 -0.83 -2.22 2.07 -1.18 -3.12 116.25 113.56 1qlk h VAL 8 Ca 0.36 -1.58 -0.03 0.00 0.82 0.00 0.00 66.70 66.26 1qlk h VAL 8 Cb -0.15 1.41 -0.04 0.00 -1.52 0.00 0.00 31.29 30.99 1qlk h VAL 8 CO -0.08 0.53 0.40 0.00 0.02 0.00 0.00 177.57 178.44 1qlk h ALA 9 N 0.76 1.07 -0.65 1.67 0.00 -0.39 -2.68 119.26 119.03 1qlk h ALA 9 Ca 0.06 -0.16 0.01 0.00 0.00 0.00 0.00 54.91 54.81 1qlk h ALA 9 Cb 1.00 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 18.43 1qlk h ALA 9 CO 0.10 0.64 0.43 1.25 0.00 0.00 0.00 179.25 181.67 1qlk h LEU 10 N 1.18 0.76 -0.64 0.00 5.85 -1.11 -2.57 115.31 118.78 1qlk h LEU 10 Ca 0.28 -0.02 -0.09 0.00 0.84 0.00 0.00 57.88 58.89 1qlk h LEU 10 Cb 0.12 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 40.94 1qlk h LEU 10 CO -0.04 0.55 0.05 0.40 -0.34 0.00 0.00 178.44 179.06 1qlk h ILE 11 N 0.89 1.27 -0.68 4.05 2.04 -1.45 -2.87 117.51 120.75 1qlk h ILE 11 Ca 0.24 -1.11 -0.03 0.00 1.00 0.00 0.00 64.86 64.96 1qlk h ILE 11 Cb -0.10 0.72 -0.03 0.00 -0.74 0.00 0.00 36.82 36.68 1qlk h ILE 11 CO -0.05 0.41 0.31 0.44 0.00 0.00 0.00 178.15 179.26 1qlk h ASP 12 N 1.01 0.90 -0.79 1.72 3.32 -1.18 -2.74 116.42 118.66 1qlk h ASP 12 Ca 0.19 -0.14 -0.05 0.00 0.02 0.00 0.00 57.03 57.04 1qlk h ASP 12 Cb 0.51 -0.23 -0.03 0.00 0.22 0.00 0.00 39.33 39.79 1qlk h ASP 12 CO 0.02 0.80 0.30 0.58 -1.72 0.00 0.00 179.24 179.22 1qlk h VAL 13 N 0.95 1.26 -0.75 -1.35 2.07 -1.38 -2.84 116.25 114.22 1qlk h VAL 13 Ca 0.23 -0.85 0.01 0.00 0.82 0.00 0.00 66.70 66.91 1qlk h VAL 13 Cb 0.15 0.33 -0.04 0.00 -1.52 0.00 0.00 31.29 30.21 1qlk h VAL 13 CO -0.03 0.34 0.49 0.15 0.02 0.00 0.00 177.57 178.55 1qlk h PHE 14 N 1.16 0.94 -0.72 1.57 3.57 -1.27 -2.76 116.94 119.43 1qlk h PHE 14 Ca 0.26 0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.71 1qlk h PHE 14 Cb 0.24 -0.32 -0.03 0.00 2.79 0.00 0.00 35.95 38.63 1qlk h PHE 14 CO 0.02 0.59 0.18 1.25 -2.23 0.00 0.00 178.31 178.12 1qlk h HIS 15 N 1.01 1.21 -1.00 0.41 2.76 -1.27 -2.98 115.15 115.28 1qlk h HIS 15 Ca 0.27 -0.14 0.01 0.00 -2.20 0.00 0.00 60.37 58.31 1qlk h HIS 15 Cb -0.12 -0.34 -0.05 0.00 1.55 0.00 0.00 27.41 28.45 1qlk h HIS 15 CO -0.02 0.97 0.67 1.96 -1.30 0.00 0.00 177.93 180.21 1qlk h GLN 16 N 1.09 1.32 -0.27 5.26 1.08 -1.30 -2.39 115.11 119.90 1qlk h GLN 16 Ca 0.23 -0.08 -0.12 0.00 -1.45 0.00 0.00 58.65 57.23 1qlk h GLN 16 Cb 0.37 -0.30 -0.01 0.00 -0.05 0.00 0.00 27.48 27.49 1qlk h GLN 16 CO 0.00 0.87 -0.33 1.88 -0.95 0.00 0.00 178.83 180.31 1qlk h TYR 17 N 1.36 0.66 -0.88 2.96 0.05 -1.44 -2.97 116.97 116.72 1qlk h TYR 17 Ca 0.37 -0.17 0.01 0.00 0.05 0.00 0.00 58.73 58.99 1qlk h TYR 17 Cb -0.16 -0.15 -0.04 0.00 1.01 0.00 0.00 36.73 37.39 1qlk h TYR 17 CO -0.00 0.83 0.58 1.03 -1.05 0.00 0.00 178.16 179.55 1qlk h SER 18 N 0.49 1.02 0.00 3.88 0.87 -1.28 -1.16 113.55 117.36 1qlk h SER 18 Ca 0.06 -0.03 0.00 0.00 -1.23 0.00 0.00 61.79 60.59 1qlk h SER 18 Cb 0.80 -0.25 0.00 0.00 -0.44 0.00 0.00 62.40 62.51 1qlk h SER 18 CO 0.07 0.74 0.00 0.61 -0.53 0.00 0.00 176.83 177.72 1qlk n GLY 19 N -1.39 -0.74 0.04 5.77 0.00 -1.11 -2.79 105.19 104.97 1qlk n GLY 19 Ca 0.10 -0.04 -0.12 0.00 0.00 0.00 0.00 46.02 45.96 1qlk n GLY 19 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1qlk h ARG 20 N 0.00 -0.01 -0.59 1.61 2.47 -1.28 -2.85 114.38 113.73 1qlk h ARG 20 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 1qlk h ARG 20 Cb 0.00 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.32 1qlk h ARG 20 CO 0.00 -0.01 0.00 0.39 0.56 0.00 0.00 179.97 180.91 1qlk n GLU 21 N -5.09 2.72 -0.68 0.04 -0.58 -1.25 -4.90 120.64 110.89 1qlk n GLU 21 Ca -0.07 -2.45 0.00 0.00 -0.42 0.00 0.00 57.16 54.22 1qlk n GLU 21 Cb 0.03 -1.48 0.00 0.00 -0.57 0.00 0.00 31.44 29.43 1qlk n GLU 21 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1qlk n GLY 22 N 1.32 0.81 3.51 0.62 0.00 -1.08 -4.96 105.19 105.41 1qlk n GLY 22 Ca 0.20 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.79 1qlk n GLY 22 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1qlk s ASP 23 N -2.84 6.87 -0.93 1.61 1.01 -1.12 -4.91 116.67 116.35 1qlk s ASP 23 Ca 0.00 -2.51 -0.20 0.00 0.71 0.00 0.00 52.55 50.55 1qlk s ASP 23 Cb 0.00 -2.47 0.10 0.00 1.01 0.00 0.00 42.92 41.56 1qlk s ASP 23 CO 0.00 -1.01 1.21 -0.54 0.21 0.00 0.00 175.17 175.04 1qlk s LYS 24 N 2.94 3.56 0.16 8.23 1.02 -1.25 -4.26 119.74 130.13 1qlk s LYS 24 Ca 0.45 -1.48 0.00 0.00 0.02 0.00 0.00 55.97 54.96 1qlk s LYS 24 Cb -0.01 -4.99 0.00 0.00 -0.52 0.00 0.00 37.83 32.32 1qlk s LYS 24 CO -0.00 -1.91 0.00 1.58 -0.92 0.00 0.00 175.35 174.10 1qlk n HIS 25 N 7.36 -3.13 -3.80 3.18 -0.00 -1.26 -5.07 115.22 112.50 1qlk n HIS 25 Ca 0.24 0.54 -0.09 0.00 0.46 0.00 0.00 57.72 58.87 1qlk n HIS 25 Cb 0.49 1.65 -0.07 0.00 -0.12 0.00 0.00 29.99 31.95 1qlk n HIS 25 CO 0.00 0.00 0.00 -1.59 0.46 0.00 0.00 176.34 175.21 1qlk s LYS 26 N -1.93 0.91 -0.13 1.57 -2.85 -1.26 -4.97 119.74 111.09 1qlk s LYS 26 Ca 0.00 -0.90 -0.10 0.00 -1.00 0.00 0.00 55.97 53.97 1qlk s LYS 26 Cb 0.00 0.38 -0.05 0.00 -2.06 0.00 0.00 37.83 36.10 1qlk s LYS 26 CO 0.00 -0.31 0.19 -0.51 0.10 0.00 0.00 175.35 174.82 1qlk s LEU 27 N -2.85 4.34 0.50 2.77 1.02 -1.22 -4.93 118.68 118.31 1qlk s LEU 27 Ca 0.05 0.48 0.03 0.00 0.02 0.00 0.00 54.13 54.70 1qlk s LEU 27 Cb 0.04 -2.18 0.02 0.00 0.02 0.00 0.00 46.19 44.09 1qlk s LEU 27 CO -0.11 0.30 0.71 -1.59 0.02 0.00 0.00 176.35 175.68 1qlk s LYS 28 N -0.49 2.68 0.38 1.70 -2.85 -1.26 -2.25 119.74 117.65 1qlk s LYS 28 Ca 0.15 -0.85 0.05 0.00 -1.00 0.00 0.00 55.97 54.31 1qlk s LYS 28 Cb -0.12 -2.56 0.75 0.00 -2.06 0.00 0.00 37.83 33.83 1qlk s LYS 28 CO 0.04 -0.54 2.03 1.57 0.10 0.00 0.00 175.35 178.55 1qlk h LYS 29 N 0.25 0.68 -0.80 1.78 2.10 -1.94 -1.37 116.57 117.28 1qlk h LYS 29 Ca -0.42 -0.04 0.01 0.00 -2.00 0.00 0.00 60.65 58.19 1qlk h LYS 29 Cb 1.29 -0.15 -0.04 0.00 -0.90 0.00 0.00 32.23 32.42 1qlk h LYS 29 CO 0.51 0.46 0.53 1.03 -2.00 0.00 0.00 179.45 179.97 1qlk h SER 30 N 0.70 0.92 0.28 7.07 0.87 -1.94 -0.94 113.55 120.51 1qlk h SER 30 Ca 0.19 -0.03 -0.12 0.00 -1.23 0.00 0.00 61.79 60.60 1qlk h SER 30 Cb -0.07 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 61.64 1qlk h SER 30 CO -0.04 0.67 -0.48 -0.33 -0.53 0.00 0.00 176.83 176.12 1qlk h GLU 31 N 1.08 0.24 -1.01 2.24 5.08 -1.75 -2.97 114.58 117.49 1qlk h GLU 31 Ca 0.29 -0.13 0.01 0.00 -1.00 0.00 0.00 59.36 58.53 1qlk h GLU 31 Cb -0.12 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.09 1qlk h GLU 31 CO -0.06 0.67 0.67 1.25 -1.00 0.00 0.00 179.01 180.53 1qlk h LEU 32 N 0.19 1.15 -0.45 1.33 5.85 -0.13 -0.52 115.31 122.73 1qlk h LEU 32 Ca 0.01 -0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.73 1qlk h LEU 32 Cb 0.92 -0.29 -0.03 0.00 0.37 0.00 0.00 40.66 41.62 1qlk h LEU 32 CO 0.07 0.84 0.25 0.50 -0.34 0.00 0.00 178.44 179.76 1qlk h LYS 33 N 1.36 0.49 -0.34 1.25 1.63 -1.20 0.53 116.57 120.29 1qlk h LYS 33 Ca 0.37 -0.03 -0.06 0.00 -0.85 0.00 0.00 60.65 60.08 1qlk h LYS 33 Cb -0.16 -0.11 -0.01 0.00 -0.60 0.00 0.00 32.23 31.35 1qlk h LYS 33 CO -0.08 0.33 -0.02 1.49 -3.45 0.00 0.00 179.45 177.71 1qlk h GLU 34 N 0.51 0.62 0.00 1.90 4.57 -1.45 -2.25 114.58 118.48 1qlk h GLU 34 Ca 0.18 -0.21 -0.00 0.00 -1.18 0.00 0.00 59.36 58.15 1qlk h GLU 34 Cb 0.04 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 28.58 1qlk h GLU 34 CO -0.10 0.76 -0.00 1.25 -1.18 0.00 0.00 179.01 179.74 1qlk h LEU 35 N 0.43 -0.00 -0.39 1.64 6.46 -0.66 0.46 115.31 123.24 1qlk h LEU 35 Ca 0.09 -0.01 -0.00 0.00 -0.12 0.00 0.00 57.88 57.85 1qlk h LEU 35 Cb 0.49 0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.40 1qlk h LEU 35 CO 0.02 0.00 0.24 0.40 -0.62 0.00 0.00 178.44 178.49 1qlk h ILE 36 N -0.01 1.12 -0.32 4.05 2.04 -0.90 0.38 117.51 123.88 1qlk h ILE 36 Ca -0.00 -0.27 -0.07 0.00 1.00 0.00 0.00 64.86 65.52 1qlk h ILE 36 Cb 0.01 0.59 -0.01 0.00 -0.74 0.00 0.00 36.82 36.67 1qlk h ILE 36 CO 0.00 0.12 -0.07 -1.13 0.00 0.00 0.00 178.15 177.07 1qlk h ASN 37 N 0.52 0.61 -0.51 1.72 -0.73 -1.22 -1.12 115.58 114.85 1qlk h ASN 37 Ca 0.14 -0.36 -0.13 0.00 1.87 0.00 0.00 56.30 57.83 1qlk h ASN 37 Cb -0.01 -0.17 -0.01 0.00 0.27 0.00 0.00 38.32 38.40 1qlk h ASN 37 CO -0.03 0.83 -0.17 -1.13 -0.37 0.00 0.00 177.43 176.55 1qlk h ASN 38 N 0.38 1.04 0.00 1.15 -1.24 0.15 -3.38 115.58 113.68 1qlk h ASN 38 Ca 0.08 -0.38 0.00 0.00 0.71 0.00 0.00 56.30 56.71 1qlk h ASN 38 Cb 0.56 -0.29 0.00 0.00 0.73 0.00 0.00 38.32 39.32 1qlk h ASN 38 CO 0.03 1.18 0.00 1.21 -1.29 0.00 0.00 177.43 178.56 1qlk n GLU 39 N -4.12 0.00 -3.74 6.67 4.07 0.13 -4.84 120.64 118.80 1qlk n GLU 39 Ca 0.01 0.43 -0.36 0.00 -0.06 0.00 0.00 57.16 57.18 1qlk n GLU 39 Cb 0.44 -0.93 -0.09 0.00 -0.06 0.00 0.00 31.44 30.80 1qlk n GLU 39 CO 0.00 0.00 0.00 -0.51 -0.06 0.00 0.00 177.13 176.56 1qlk s LEU 40 N -3.61 4.07 0.00 4.31 1.43 -0.43 -4.89 118.68 119.57 1qlk s LEU 40 Ca 0.00 0.13 0.00 0.00 -1.03 0.00 0.00 54.13 53.23 1qlk s LEU 40 Cb 0.00 -2.07 0.00 0.00 0.03 0.00 0.00 46.19 44.15 1qlk s LEU 40 CO 0.00 0.11 0.00 -0.24 0.23 0.00 0.00 176.35 176.45 1qlk n SER 41 N 3.95 0.00 -0.28 2.29 2.88 -1.26 -4.08 113.62 117.12 1qlk n SER 41 Ca -0.16 0.00 -0.05 0.00 -1.33 0.00 0.00 58.87 57.34 1qlk n SER 41 Cb 0.52 0.00 0.07 0.00 -0.75 0.00 0.00 64.21 64.05 1qlk n SER 41 CO 0.00 0.00 0.00 1.12 -1.23 0.00 0.00 175.04 174.93 1qlk h HIS 42 N 0.00 1.02 -0.37 0.66 -0.00 -1.93 -2.48 115.15 112.05 1qlk h HIS 42 Ca 0.00 -0.00 -0.16 0.00 -0.00 0.00 0.00 60.37 60.20 1qlk h HIS 42 Cb 0.00 -0.34 -0.01 0.00 -0.00 0.00 0.00 27.41 27.07 1qlk h HIS 42 CO 0.00 0.68 -0.41 0.74 -0.00 0.00 0.00 177.93 178.94 1qlk h PHE 43 N 1.06 1.13 -3.32 6.12 0.04 -1.97 -3.42 116.94 116.58 1qlk h PHE 43 Ca 0.28 -0.35 -0.52 0.00 2.80 0.00 0.00 57.97 60.18 1qlk h PHE 43 Cb -0.04 -0.23 -0.35 0.00 2.20 0.00 0.00 35.95 37.52 1qlk h PHE 43 CO -0.01 1.18 -0.81 -0.51 -0.60 0.00 0.00 178.31 177.56 1qlk s LEU 44 N -8.86 1.47 0.00 1.54 1.43 -0.94 -4.98 118.68 108.35 1qlk s LEU 44 Ca -0.11 -0.30 0.00 0.00 -1.03 0.00 0.00 54.13 52.69 1qlk s LEU 44 Cb 0.11 -0.84 0.00 0.00 0.03 0.00 0.00 46.19 45.49 1qlk s LEU 44 CO 0.88 -0.03 0.58 -1.84 0.23 0.00 0.00 176.35 176.17 1qlk n GLU 45 N 4.29 0.00 0.03 1.70 0.28 -1.20 -4.03 120.64 121.71 1qlk n GLU 45 Ca -0.19 -0.49 0.12 0.00 -0.16 0.00 0.00 57.16 56.44 1qlk n GLU 45 Cb 0.51 -0.33 0.29 0.00 1.43 0.00 0.00 31.44 33.34 1qlk n GLU 45 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 1qlk n GLU 46 N 0.00 0.12 -2.41 3.44 2.13 -1.26 -4.84 120.64 117.81 1qlk n GLU 46 Ca 0.00 0.04 -0.42 0.00 0.66 0.00 0.00 57.16 57.44 1qlk n GLU 46 Cb 0.57 -1.58 -0.03 0.00 0.27 0.00 0.00 31.44 30.67 1qlk n GLU 46 CO 0.00 0.00 0.00 0.42 -0.41 0.00 0.00 177.13 177.14 1qlk s ILE 47 N -3.06 4.04 0.00 6.31 1.01 -1.26 -4.77 121.20 123.46 1qlk s ILE 47 Ca 0.10 1.44 0.00 0.00 0.00 0.00 0.00 60.65 62.19 1qlk s ILE 47 Cb 0.16 -3.93 0.00 0.00 0.01 0.00 0.00 42.46 38.70 1qlk s ILE 47 CO 0.68 0.08 0.00 1.17 0.00 0.00 0.00 174.94 176.86 1qlk n LYS 48 N 4.36 0.00 -3.10 2.79 4.81 -1.26 -5.11 118.16 120.65 1qlk n LYS 48 Ca 0.10 0.00 -0.34 0.00 -0.87 0.00 0.00 58.31 57.20 1qlk n LYS 48 Cb 0.46 -0.11 -0.06 0.00 0.02 0.00 0.00 35.03 35.33 1qlk n LYS 48 CO 0.00 0.00 0.00 -1.21 1.17 0.00 0.00 177.40 177.36 1qlk s GLU 49 N -1.54 4.12 0.38 1.64 2.02 -1.26 -4.96 118.70 119.11 1qlk s GLU 49 Ca 0.00 0.78 0.17 0.00 0.02 0.00 0.00 54.97 55.94 1qlk s GLU 49 Cb 0.00 -2.60 0.77 0.00 0.10 0.00 0.00 34.13 32.40 1qlk s GLU 49 CO 0.00 0.24 1.80 -0.56 0.02 0.00 0.00 175.26 176.76 1qlk h GLN 50 N 2.71 0.00 -1.00 1.61 -0.00 -2.01 -3.02 115.11 113.40 1qlk h GLN 50 Ca -0.48 0.00 0.01 0.00 -0.00 0.00 0.00 58.65 58.18 1qlk h GLN 50 Cb 1.18 0.00 -0.05 0.00 -0.00 0.00 0.00 27.48 28.61 1qlk h GLN 50 CO 0.65 0.36 0.66 1.49 -0.00 0.00 0.00 178.83 182.00 1qlk h GLU 51 N 0.00 1.32 -0.62 0.06 4.81 -2.01 -2.31 114.58 115.84 1qlk h GLU 51 Ca -0.00 -0.08 -0.01 0.00 -0.13 0.00 0.00 59.36 59.13 1qlk h GLU 51 Cb 0.76 -0.30 -0.03 0.00 0.63 0.00 0.00 28.75 29.82 1qlk h GLU 51 CO 0.05 0.87 0.34 0.28 -0.73 0.00 0.00 179.01 179.82 1qlk h VAL 52 N 1.36 1.20 -1.00 0.32 2.07 -1.94 -2.52 116.25 115.73 1qlk h VAL 52 Ca 0.37 -0.50 0.01 0.00 0.82 0.00 0.00 66.70 67.39 1qlk h VAL 52 Cb -0.16 0.41 -0.05 0.00 -1.52 0.00 0.00 31.29 29.97 1qlk h VAL 52 CO -0.08 0.22 0.65 0.58 0.02 0.00 0.00 177.57 178.96 1qlk h VAL 53 N 0.84 1.26 -0.52 2.57 2.07 -1.51 -2.25 116.25 118.70 1qlk h VAL 53 Ca 0.22 -0.49 0.01 0.00 0.82 0.00 0.00 66.70 67.26 1qlk h VAL 53 Cb 0.05 -0.21 -0.03 0.00 -1.52 0.00 0.00 31.29 29.58 1qlk h VAL 53 CO -0.03 0.25 0.35 -0.78 0.02 0.00 0.00 177.57 177.37 1qlk h ASP 54 N 1.36 0.60 -0.21 0.57 1.82 -1.07 1.04 116.42 120.53 1qlk h ASP 54 Ca 0.37 -0.02 0.00 0.00 -0.39 0.00 0.00 57.03 56.99 1qlk h ASP 54 Cb -0.14 -0.15 -0.01 0.00 0.68 0.00 0.00 39.33 39.71 1qlk h ASP 54 CO -0.08 0.43 0.14 0.50 -1.61 0.00 0.00 179.24 178.62 1qlk h LYS 55 N 0.71 0.27 -0.35 0.28 3.64 -1.18 0.14 116.57 120.07 1qlk h LYS 55 Ca 0.19 -0.02 -0.15 0.00 -1.27 0.00 0.00 60.65 59.40 1qlk h LYS 55 Cb -0.08 -0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 31.67 1qlk h LYS 55 CO -0.04 0.18 -0.37 0.28 -2.27 0.00 0.00 179.45 177.23 1qlk h VAL 56 N 0.28 1.28 -0.33 2.00 2.07 -1.03 -2.74 116.25 117.78 1qlk h VAL 56 Ca 0.08 -1.55 0.00 0.00 0.82 0.00 0.00 66.70 66.05 1qlk h VAL 56 Cb -0.03 1.46 -0.02 0.00 -1.52 0.00 0.00 31.29 31.19 1qlk h VAL 56 CO -0.02 0.51 0.21 -0.03 0.02 0.00 0.00 177.57 178.27 1qlk h MET 57 N 0.67 0.44 -1.00 1.57 1.85 0.14 -2.05 114.93 116.55 1qlk h MET 57 Ca 0.05 -0.03 0.01 0.00 -0.61 0.00 0.00 59.70 59.12 1qlk h MET 57 Cb 0.96 -0.10 -0.05 0.00 0.43 0.00 0.00 31.60 32.85 1qlk h MET 57 CO 0.09 0.30 0.66 1.49 -0.40 0.00 0.00 176.91 179.05 1qlk h GLU 58 N 0.44 1.31 -0.80 0.39 4.81 -0.70 0.13 114.58 120.17 1qlk h GLU 58 Ca 0.12 -0.08 -0.04 0.00 -0.13 0.00 0.00 59.36 59.23 1qlk h GLU 58 Cb -0.04 -0.30 -0.04 0.00 0.63 0.00 0.00 28.75 29.01 1qlk h GLU 58 CO -0.03 0.87 0.34 1.15 -0.73 0.00 0.00 179.01 180.62 1qlk h THR 59 N 1.35 1.26 0.00 0.32 2.02 -1.13 -2.13 112.91 114.60 1qlk h THR 59 Ca 0.37 -0.78 0.00 0.00 0.77 0.00 0.00 66.41 66.76 1qlk h THR 59 Cb -0.16 0.29 0.00 0.00 -1.74 0.00 0.00 68.15 66.54 1qlk h THR 59 CO -0.08 0.32 -0.10 -0.11 0.37 0.00 0.00 175.52 175.92 1qlk n LEU 60 N -4.31 0.74 -4.55 2.58 7.94 -0.81 -4.64 117.00 113.95 1qlk n LEU 60 Ca 0.07 0.51 -0.40 0.00 -1.11 0.00 0.00 56.01 55.08 1qlk n LEU 60 Cb 0.17 -0.31 -0.03 0.00 0.53 0.00 0.00 43.42 43.78 1qlk n LEU 60 CO 0.40 -0.14 1.28 -0.62 -1.11 0.00 0.00 177.39 177.20 1qlk s ASP 61 N -4.36 6.15 0.10 1.96 -1.08 0.41 -4.79 116.67 115.06 1qlk s ASP 61 Ca 0.10 -0.63 0.09 0.00 -0.52 0.00 0.00 52.55 51.59 1qlk s ASP 61 Cb 0.13 -2.56 -0.18 0.00 -1.46 0.00 0.00 42.92 38.85 1qlk s ASP 61 CO 0.61 -1.83 1.16 -0.08 0.52 0.00 0.00 175.17 175.56 1qlk h GLU 62 N 10.36 0.00 -0.00 4.34 4.81 -1.83 -3.24 114.58 129.02 1qlk h GLU 62 Ca -0.16 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.07 1qlk h GLU 62 Cb 1.05 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.43 1qlk h GLU 62 CO 1.31 0.83 -0.35 -0.25 -0.73 0.00 0.00 179.01 179.82 1qlk n ASP 63 N -3.26 0.44 -0.91 1.04 8.00 -1.26 -4.90 116.55 115.69 1qlk n ASP 63 Ca -0.03 -0.17 -0.12 0.00 0.71 0.00 0.00 54.79 55.18 1qlk n ASP 63 Cb 0.94 0.06 -0.05 0.00 -0.02 0.00 0.00 41.12 42.05 1qlk n ASP 63 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1qlk n GLY 64 N 1.47 1.17 0.29 0.44 0.00 -1.23 -4.80 105.19 102.54 1qlk n GLY 64 Ca 0.07 -0.06 0.13 0.00 0.00 0.00 0.00 46.02 46.16 1qlk n GLY 64 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1qlk n ASP 65 N -1.03 1.13 -1.27 1.61 5.75 -1.26 -4.93 116.55 116.54 1qlk n ASP 65 Ca -0.12 -1.00 -0.11 0.00 -0.01 0.00 0.00 54.79 53.55 1qlk n ASP 65 Cb 0.57 0.12 -0.00 0.00 -1.03 0.00 0.00 41.12 40.77 1qlk n ASP 65 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1qlk n GLY 66 N 1.32 -0.05 3.06 6.12 0.00 -1.26 -5.02 105.19 109.36 1qlk n GLY 66 Ca 0.13 -0.42 -0.15 0.00 0.00 0.00 0.00 46.02 45.58 1qlk n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1qlk s GLU 67 N -4.62 0.57 -0.32 1.61 2.02 -1.26 -4.34 118.70 112.37 1qlk s GLU 67 Ca 0.02 -0.67 -0.10 0.00 0.02 0.00 0.00 54.97 54.24 1qlk s GLU 67 Cb -0.01 -0.43 -0.00 0.00 0.10 0.00 0.00 34.13 33.79 1qlk s GLU 67 CO 0.03 0.09 0.16 0.00 0.02 0.00 0.00 175.26 175.56 1qlk s ASP 69 N 1.61 5.37 0.16 0.00 1.01 -1.26 -3.38 116.67 120.17 1qlk s ASP 69 Ca 0.04 0.39 -0.16 0.00 0.71 0.00 0.00 52.55 53.53 1qlk s ASP 69 Cb -0.17 -1.32 0.02 0.00 1.01 0.00 0.00 42.92 42.46 1qlk s ASP 69 CO 0.06 -1.15 1.82 0.15 0.21 0.00 0.00 175.17 176.27 1qlk h PHE 70 N -0.11 0.54 -0.38 4.23 3.04 -1.95 0.43 116.94 122.73 1qlk h PHE 70 Ca -0.44 0.01 0.00 0.00 3.98 0.00 0.00 57.97 61.52 1qlk h PHE 70 Cb 1.28 -0.18 -0.02 0.00 2.56 0.00 0.00 35.95 39.59 1qlk h PHE 70 CO 0.41 0.34 0.25 0.37 -2.02 0.00 0.00 178.31 177.66 1qlk h GLN 71 N 0.58 0.50 -0.85 1.11 4.15 -2.01 -1.97 115.11 116.62 1qlk h GLN 71 Ca 0.16 -0.03 -0.03 0.00 0.77 0.00 0.00 58.65 59.52 1qlk h GLN 71 Cb -0.07 -0.11 -0.04 0.00 0.21 0.00 0.00 27.48 27.47 1qlk h GLN 71 CO -0.03 0.34 0.42 0.93 -1.93 0.00 0.00 178.83 178.56 1qlk h GLU 72 N 0.51 1.21 -0.94 1.69 5.08 -1.79 -2.47 114.58 117.87 1qlk h GLU 72 Ca 0.14 -0.17 0.01 0.00 -1.00 0.00 0.00 59.36 58.34 1qlk h GLU 72 Cb -0.05 -0.22 -0.05 0.00 0.50 0.00 0.00 28.75 28.93 1qlk h GLU 72 CO -0.03 0.91 0.62 0.35 -1.00 0.00 0.00 179.01 179.87 1qlk h PHE 73 N 1.20 1.18 -0.84 4.33 3.57 0.45 -1.74 116.94 125.09 1qlk h PHE 73 Ca 0.29 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.83 1qlk h PHE 73 Cb 0.09 -0.40 -0.04 0.00 2.79 0.00 0.00 35.95 38.39 1qlk h PHE 73 CO 0.01 0.74 0.56 1.98 -2.23 0.00 0.00 178.31 179.37 1qlk h MET 74 N 1.27 1.10 -1.00 1.11 4.05 -0.91 -2.18 114.93 118.37 1qlk h MET 74 Ca 0.34 -0.07 0.03 0.00 -0.28 0.00 0.00 59.70 59.73 1qlk h MET 74 Cb -0.15 -0.25 -0.06 0.00 -0.80 0.00 0.00 31.60 30.35 1qlk h MET 74 CO -0.07 0.73 0.66 0.00 0.23 0.00 0.00 176.91 178.45 1qlk h ALA 75 N 1.48 1.33 -0.16 0.39 0.00 -1.15 0.12 119.26 121.27 1qlk h ALA 75 Ca 0.31 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1qlk h ALA 75 Cb -0.13 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 17.28 1qlk h ALA 75 CO -0.07 0.57 0.11 0.35 0.00 0.00 0.00 179.25 180.21 1qlk h PHE 76 N 1.28 0.20 -0.82 0.00 3.57 -1.27 -2.03 116.94 117.87 1qlk h PHE 76 Ca 0.39 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.89 1qlk h PHE 76 Cb -0.02 -0.07 -0.04 0.00 2.79 0.00 0.00 35.95 38.61 1qlk h PHE 76 CO -0.00 0.13 0.49 0.28 -2.23 0.00 0.00 178.31 176.98 1qlk h VAL 77 N 0.22 1.23 -1.01 1.41 2.07 -1.27 -2.50 116.25 116.40 1qlk h VAL 77 Ca 0.06 -0.51 0.03 0.00 0.82 0.00 0.00 66.70 67.10 1qlk h VAL 77 Cb -0.02 0.07 -0.06 0.00 -1.52 0.00 0.00 31.29 29.76 1qlk h VAL 77 CO -0.01 0.24 0.66 -1.28 0.02 0.00 0.00 177.57 177.20 1qlk h SER 78 N 1.14 1.11 -1.01 0.57 0.87 -0.30 -1.93 113.55 114.00 1qlk h SER 78 Ca 0.30 -0.01 0.01 0.00 -1.23 0.00 0.00 61.79 60.85 1qlk h SER 78 Cb -0.04 -0.26 -0.05 0.00 -0.44 0.00 0.00 62.40 61.62 1qlk h SER 78 CO -0.05 0.76 0.67 0.24 -0.53 0.00 0.00 176.83 177.92 1qlk h MET 79 N 1.29 1.33 -0.47 2.24 2.07 -0.96 -0.32 114.93 120.10 1qlk h MET 79 Ca 0.40 -0.08 -0.14 0.00 -2.07 0.00 0.00 59.70 57.81 1qlk h MET 79 Cb -0.01 -0.30 -0.01 0.00 -1.87 0.00 0.00 31.60 29.41 1qlk h MET 79 CO -0.12 0.88 -0.24 0.28 1.07 0.00 0.00 176.91 178.77 1qlk h VAL 80 N 1.37 1.27 -0.50 -2.22 2.07 -1.37 -2.90 116.25 113.97 1qlk h VAL 80 Ca 0.37 -1.41 -0.13 0.00 0.82 0.00 0.00 66.70 66.35 1qlk h VAL 80 Cb -0.16 1.17 -0.01 0.00 -1.52 0.00 0.00 31.29 30.76 1qlk h VAL 80 CO -0.08 0.49 -0.19 0.71 0.02 0.00 0.00 177.57 178.51 1qlk h THR 81 N 0.85 1.27 -1.00 2.57 1.35 -0.86 -2.98 112.91 114.11 1qlk h THR 81 Ca 0.10 -1.36 0.01 0.00 -0.55 0.00 0.00 66.41 64.61 1qlk h THR 81 Cb 0.83 1.08 -0.05 0.00 -1.73 0.00 0.00 68.15 68.28 1qlk h THR 81 CO 0.07 0.47 0.66 0.71 -0.25 0.00 0.00 175.52 177.18 1qlk h THR 82 N 0.88 1.26 0.00 6.82 1.35 -1.02 -0.96 112.91 121.23 1qlk h THR 82 Ca 0.12 -0.47 -0.01 0.00 -0.55 0.00 0.00 66.41 65.49 1qlk h THR 82 Cb 0.78 -0.21 -0.00 0.00 -1.73 0.00 0.00 68.15 66.99 1qlk h THR 82 CO 0.06 0.25 -0.06 0.00 -0.25 0.00 0.00 175.52 175.53 1qlk h ALA 83 N 1.37 1.82 -2.83 6.62 0.00 -1.36 -3.42 119.26 121.46 1qlk h ALA 83 Ca 0.36 -0.05 -0.52 0.00 0.00 0.00 0.00 54.91 54.70 1qlk h ALA 83 Cb -0.15 -0.01 0.06 0.00 0.00 0.00 0.00 17.79 17.69 1qlk h ALA 83 CO -0.08 0.07 0.68 0.00 0.00 0.00 0.00 179.25 179.92 1qlk n HIS 85 N 1.33 1.55 0.00 0.00 -0.00 -1.26 -4.91 115.22 111.93 1qlk n HIS 85 Ca 0.02 -1.30 0.00 0.00 0.46 0.00 0.00 57.72 56.90 1qlk n HIS 85 Cb 0.41 -0.53 0.00 0.00 -0.12 0.00 0.00 29.99 29.76 1qlk n HIS 85 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1qlk n GLU 86 N -0.70 0.00 0.00 1.57 0.00 -1.26 -4.59 120.64 115.66 1qlk n GLU 86 Ca 0.34 0.00 0.13 0.00 0.00 0.00 0.00 57.16 57.63 1qlk n GLU 86 Cb 1.14 -0.48 0.39 0.00 0.00 0.00 0.00 31.44 32.48 1qlk n GLU 86 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.13 177.47 1qlk n PHE 87 N -0.34 0.00 -2.17 4.31 7.35 -1.26 -4.66 117.46 120.69 1qlk n PHE 87 Ca 0.00 0.00 -0.30 0.00 -0.76 0.00 0.00 57.45 56.39 1qlk n PHE 87 Cb 0.00 -0.29 -0.05 0.00 0.35 0.00 0.00 39.48 39.50 1qlk n PHE 87 CO 0.00 0.00 0.00 0.12 -0.76 0.00 0.00 176.76 176.12 1qlk s PHE 88 N -2.89 1.99 0.00 -5.13 2.19 -1.26 -4.49 117.98 108.40 1qlk s PHE 88 Ca 0.15 0.25 0.00 0.00 0.33 0.00 0.00 56.93 57.67 1qlk s PHE 88 Cb 0.18 -4.19 0.00 0.00 -1.31 0.00 0.00 43.02 37.70 1qlk s PHE 88 CO 0.62 -1.73 0.00 -1.91 1.83 0.00 0.00 175.22 174.02 1qlk n GLU 89 N 8.79 0.00 -1.93 10.12 2.13 -1.26 -4.96 120.64 133.54 1qlk n GLU 89 Ca 0.39 0.00 -0.41 0.00 0.66 0.00 0.00 57.16 57.80 1qlk n GLU 89 Cb 0.48 0.00 -0.01 0.00 0.27 0.00 0.00 31.44 32.17 1qlk n GLU 89 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1qlk s HIS 90 N 0.14 2.83 0.00 4.31 3.76 -1.26 -5.26 115.29 119.80 1qlk s HIS 90 Ca 0.00 1.15 0.00 0.00 -0.15 0.00 0.00 55.06 56.06 1qlk s HIS 90 Cb 0.00 -3.89 0.00 0.00 1.11 0.00 0.00 32.58 29.80 1qlk s HIS 90 CO 0.00 -2.70 0.00 0.39 -0.85 0.00 0.00 174.74 171.58