#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 6.32 0.16 6.12 0.15 -1.26 -4.86 113.70 120.33 1qlk s SER 1 Ca 0.00 -0.24 -0.09 0.00 0.70 0.00 0.00 55.95 56.32 1qlk s SER 1 Cb 0.00 -2.52 0.02 0.00 -1.71 0.00 0.00 66.02 61.81 1qlk s SER 1 CO 0.00 -1.52 1.50 -0.33 1.20 0.00 0.00 173.24 174.09 1qlk h GLU 2 N 9.62 0.85 -0.28 5.44 5.08 -2.05 -2.84 114.58 130.41 1qlk h GLU 2 Ca -0.26 -0.45 0.00 0.00 -1.00 0.00 0.00 59.36 57.65 1qlk h GLU 2 Cb 1.06 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.31 1qlk h GLU 2 CO 1.19 1.09 0.19 1.25 -1.00 0.00 0.00 179.01 181.73 1qlk h LEU 3 N 0.70 0.32 -0.01 1.33 5.85 -1.98 0.21 115.31 121.73 1qlk h LEU 3 Ca 0.06 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.77 1qlk h LEU 3 Cb 0.97 -0.08 -0.00 0.00 0.37 0.00 0.00 40.66 41.92 1qlk h LEU 3 CO 0.09 0.24 0.01 -0.08 -0.34 0.00 0.00 178.44 178.36 1qlk h GLU 4 N 0.38 0.01 -0.69 1.25 4.81 -1.96 0.54 114.58 118.92 1qlk h GLU 4 Ca 0.10 -0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.33 1qlk h GLU 4 Cb -0.04 -0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.30 1qlk h GLU 4 CO -0.02 0.01 0.42 -0.22 -0.73 0.00 0.00 179.01 178.46 1qlk h LYS 5 N 0.01 0.93 -0.72 1.92 3.64 -1.27 -2.59 116.57 118.49 1qlk h LYS 5 Ca 0.00 -0.08 -0.06 0.00 -1.27 0.00 0.00 60.65 59.24 1qlk h LYS 5 Cb -0.00 -0.20 -0.03 0.00 -0.41 0.00 0.00 32.23 31.59 1qlk h LYS 5 CO -0.00 0.66 0.21 0.00 -2.27 0.00 0.00 179.45 178.05 1qlk h ALA 6 N 1.22 1.01 -0.84 5.00 0.00 -0.22 -2.13 119.26 123.30 1qlk h ALA 6 Ca 0.25 -0.23 0.01 0.00 0.00 0.00 0.00 54.91 54.94 1qlk h ALA 6 Cb -0.03 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.44 1qlk h ALA 6 CO -0.05 0.66 0.56 1.98 0.00 0.00 0.00 179.25 182.40 1qlk h MET 7 N 1.08 1.11 -0.35 0.00 1.85 -0.52 -2.13 114.93 115.97 1qlk h MET 7 Ca 0.23 -0.07 -0.11 0.00 -0.61 0.00 0.00 59.70 59.14 1qlk h MET 7 Cb 0.32 -0.25 -0.01 0.00 0.43 0.00 0.00 31.60 32.08 1qlk h MET 7 CO -0.01 0.73 -0.25 0.28 -0.40 0.00 0.00 176.91 177.27 1qlk h VAL 8 N 1.14 1.27 -0.89 -5.77 2.07 -1.23 -3.05 116.25 109.80 1qlk h VAL 8 Ca 0.31 -1.36 0.14 0.00 0.82 0.00 0.00 66.70 66.61 1qlk h VAL 8 Cb -0.13 1.28 -0.09 0.00 -1.52 0.00 0.00 31.29 30.83 1qlk h VAL 8 CO -0.07 0.45 0.50 0.00 0.02 0.00 0.00 177.57 178.47 1qlk h ALA 9 N 1.11 1.35 -0.74 1.67 0.00 -0.71 0.16 119.26 122.10 1qlk h ALA 9 Ca 0.08 0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1qlk h ALA 9 Cb 0.75 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.42 1qlk h ALA 9 CO 0.06 0.01 0.47 -0.07 0.00 0.00 0.00 179.25 179.72 1qlk h LEU 10 N 0.75 0.86 -0.37 0.00 4.07 -1.44 0.19 115.31 119.36 1qlk h LEU 10 Ca 0.47 -0.04 -0.06 0.00 0.08 0.00 0.00 57.88 58.33 1qlk h LEU 10 Cb 0.60 -0.22 -0.01 0.00 1.08 0.00 0.00 40.66 42.11 1qlk h LEU 10 CO -0.32 0.65 0.00 0.40 -1.08 0.00 0.00 178.44 178.09 1qlk h ILE 11 N 1.00 1.26 -0.17 1.22 1.08 -0.97 0.16 117.51 121.09 1qlk h ILE 11 Ca 0.27 -0.98 0.00 0.00 -0.39 0.00 0.00 64.86 63.76 1qlk h ILE 11 Cb -0.08 1.16 -0.01 0.00 -3.07 0.00 0.00 36.82 34.82 1qlk h ILE 11 CO -0.05 0.33 0.11 -0.78 -0.69 0.00 0.00 178.15 177.06 1qlk h ASP 12 N 0.47 0.20 -0.16 1.72 1.82 -0.33 0.16 116.42 120.31 1qlk h ASP 12 Ca 0.11 -0.03 -0.06 0.00 -0.39 0.00 0.00 57.03 56.66 1qlk h ASP 12 Cb 0.46 -0.05 -0.00 0.00 0.68 0.00 0.00 39.33 40.41 1qlk h ASP 12 CO 0.02 0.17 -0.12 0.58 -1.61 0.00 0.00 179.24 178.27 1qlk h VAL 13 N 0.22 1.33 -0.15 2.25 2.07 -0.91 -2.49 116.25 118.57 1qlk h VAL 13 Ca 0.06 -1.25 0.00 0.00 0.82 0.00 0.00 66.70 66.34 1qlk h VAL 13 Cb -0.00 1.81 -0.01 0.00 -1.52 0.00 0.00 31.29 31.57 1qlk h VAL 13 CO -0.01 0.37 0.10 0.15 0.02 0.00 0.00 177.57 178.20 1qlk h PHE 14 N 0.01 0.20 -0.83 1.57 3.04 -0.56 -2.60 116.94 117.76 1qlk h PHE 14 Ca 0.03 0.00 0.01 0.00 3.98 0.00 0.00 57.97 61.99 1qlk h PHE 14 Cb 0.64 -0.07 -0.04 0.00 2.56 0.00 0.00 35.95 39.04 1qlk h PHE 14 CO 0.08 0.13 0.55 1.25 -2.02 0.00 0.00 178.31 178.29 1qlk h HIS 15 N 0.21 1.04 0.35 0.41 2.76 -0.69 0.43 115.15 119.66 1qlk h HIS 15 Ca 0.06 0.02 -0.02 0.00 -2.20 0.00 0.00 60.37 58.23 1qlk h HIS 15 Cb -0.02 -0.35 0.00 0.00 1.55 0.00 0.00 27.41 28.59 1qlk h HIS 15 CO -0.07 0.66 -0.17 0.37 -1.30 0.00 0.00 177.93 177.42 1qlk h GLN 16 N 1.12 -0.46 -0.25 5.26 5.75 -1.20 -0.76 115.11 124.57 1qlk h GLN 16 Ca 0.30 0.03 -0.20 0.00 -0.15 0.00 0.00 58.65 58.64 1qlk h GLN 16 Cb -0.13 0.10 0.00 0.00 1.07 0.00 0.00 27.48 28.53 1qlk h GLN 16 CO -0.07 -0.28 -0.62 1.88 -2.65 0.00 0.00 178.83 177.09 1qlk h TYR 17 N -0.50 1.11 -0.85 3.99 -1.99 -1.36 -3.21 116.97 114.15 1qlk h TYR 17 Ca -0.05 -0.42 0.01 0.00 2.00 0.00 0.00 58.73 60.27 1qlk h TYR 17 Cb 0.38 -0.20 -0.04 0.00 2.00 0.00 0.00 36.73 38.87 1qlk h TYR 17 CO -0.04 1.26 0.56 0.77 -0.00 0.00 0.00 178.16 180.70 1qlk h SER 18 N 0.64 0.98 -0.14 3.88 0.02 -0.08 -1.69 113.55 117.17 1qlk h SER 18 Ca -0.01 -0.03 -0.08 0.00 -0.84 0.00 0.00 61.79 60.83 1qlk h SER 18 Cb 1.23 -0.25 -0.04 0.00 0.14 0.00 0.00 62.40 63.49 1qlk h SER 18 CO 0.13 0.72 0.10 0.61 -1.14 0.00 0.00 176.83 177.26 1qlk n GLY 19 N -1.33 2.59 0.43 -3.77 0.00 -0.30 -4.05 105.19 98.77 1qlk n GLY 19 Ca 0.09 -0.22 -0.17 0.00 0.00 0.00 0.00 46.02 45.72 1qlk n GLY 19 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 1qlk h ARG 20 N 0.52 -1.05 -1.05 1.61 2.43 -1.39 -3.47 114.38 111.98 1qlk h ARG 20 Ca 0.09 0.07 0.20 0.00 -0.81 0.00 0.00 59.98 59.53 1qlk h ARG 20 Cb 1.15 0.24 -0.33 0.00 -0.42 0.00 0.00 29.97 30.61 1qlk h ARG 20 CO 0.18 -0.70 0.89 -2.00 -1.51 0.00 0.00 179.97 176.83 1qlk s GLU 21 N -5.41 0.04 0.00 0.20 2.12 -1.26 -4.97 118.70 109.42 1qlk s GLU 21 Ca -0.16 0.05 0.00 0.00 0.36 0.00 0.00 54.97 55.22 1qlk s GLU 21 Cb 0.02 0.02 0.00 0.00 0.26 0.00 0.00 34.13 34.43 1qlk s GLU 21 CO 0.48 -0.01 0.00 0.41 -0.54 0.00 0.00 175.26 175.61 1qlk n GLY 22 N 1.69 0.49 3.59 -1.50 0.00 -1.26 -4.79 105.19 103.40 1qlk n GLY 22 Ca -0.11 -0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 1qlk n GLY 22 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1qlk s ASP 23 N 0.00 6.52 0.00 1.61 1.47 -1.26 -4.97 116.67 120.03 1qlk s ASP 23 Ca 0.00 0.35 0.00 0.00 1.18 0.00 0.00 52.55 54.08 1qlk s ASP 23 Cb 0.00 -2.36 0.00 0.00 -0.34 0.00 0.00 42.92 40.22 1qlk s ASP 23 CO 0.00 -0.61 0.00 0.29 0.68 0.00 0.00 175.17 175.53 1qlk n LYS 24 N 6.13 0.00 -0.71 2.11 5.02 -1.26 -4.05 118.16 125.40 1qlk n LYS 24 Ca 0.01 0.00 0.05 0.00 -2.02 0.00 0.00 58.31 56.35 1qlk n LYS 24 Cb 0.48 -0.17 0.31 0.00 -0.02 0.00 0.00 35.03 35.64 1qlk n LYS 24 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1qlk n HIS 25 N -1.15 1.58 -4.16 2.13 8.25 -1.26 -3.97 115.22 116.64 1qlk n HIS 25 Ca 0.00 -0.94 -0.15 0.00 -0.26 0.00 0.00 57.72 56.37 1qlk n HIS 25 Cb 0.00 -0.46 -0.11 0.00 1.12 0.00 0.00 29.99 30.54 1qlk n HIS 25 CO 0.00 0.00 0.00 -1.59 0.64 0.00 0.00 176.34 175.39 1qlk s LYS 26 N -2.87 0.80 -0.06 -0.41 0.00 -1.26 -3.52 119.74 112.42 1qlk s LYS 26 Ca 0.49 -1.08 0.06 0.00 0.00 0.00 0.00 55.97 55.44 1qlk s LYS 26 Cb 0.39 -0.55 -0.01 0.00 0.00 0.00 0.00 37.83 37.66 1qlk s LYS 26 CO 0.11 0.09 -0.24 -0.51 0.00 0.00 0.00 175.35 174.80 1qlk s LEU 27 N -2.24 2.10 0.60 2.77 1.43 -0.46 -4.81 118.68 118.09 1qlk s LEU 27 Ca 0.02 -0.50 0.02 0.00 -1.03 0.00 0.00 54.13 52.65 1qlk s LEU 27 Cb -0.05 -1.38 0.07 0.00 0.03 0.00 0.00 46.19 44.86 1qlk s LEU 27 CO 0.00 0.25 0.84 -0.54 0.23 0.00 0.00 176.35 177.13 1qlk s LYS 28 N -0.18 2.22 0.25 1.70 1.02 -1.26 -3.18 119.74 120.32 1qlk s LYS 28 Ca -0.03 -1.06 -0.06 0.00 0.02 0.00 0.00 55.97 54.84 1qlk s LYS 28 Cb -0.14 -2.48 0.25 0.00 -0.52 0.00 0.00 37.83 34.95 1qlk s LYS 28 CO 0.04 -0.96 1.93 1.57 -0.92 0.00 0.00 175.35 177.00 1qlk h LYS 29 N -0.08 1.31 -0.15 1.68 2.10 -1.99 0.52 116.57 119.96 1qlk h LYS 29 Ca -0.38 -0.08 -0.07 0.00 -2.00 0.00 0.00 60.65 58.12 1qlk h LYS 29 Cb 1.28 -0.29 -0.00 0.00 -0.90 0.00 0.00 32.23 32.32 1qlk h LYS 29 CO 0.46 0.87 -0.17 1.03 -2.00 0.00 0.00 179.45 179.64 1qlk h SER 30 N 1.35 0.41 -0.74 7.07 0.87 -2.00 -2.69 113.55 117.82 1qlk h SER 30 Ca 0.36 -0.49 -0.06 0.00 -1.23 0.00 0.00 61.79 60.37 1qlk h SER 30 Cb -0.15 -0.12 -0.03 0.00 -0.44 0.00 0.00 62.40 61.66 1qlk h SER 30 CO -0.08 0.82 0.22 -0.08 -0.53 0.00 0.00 176.83 177.18 1qlk h GLU 31 N 0.01 1.16 -0.10 2.24 4.57 -1.84 -2.25 114.58 118.38 1qlk h GLU 31 Ca 0.02 -0.26 0.00 0.00 -1.18 0.00 0.00 59.36 57.95 1qlk h GLU 31 Cb 0.71 -0.17 -0.00 0.00 -0.16 0.00 0.00 28.75 29.13 1qlk h GLU 31 CO 0.04 0.99 0.06 1.25 -1.18 0.00 0.00 179.01 180.18 1qlk h LEU 32 N 1.11 0.11 -0.81 1.64 7.12 0.06 -0.81 115.31 123.73 1qlk h LEU 32 Ca 0.24 -0.00 -0.03 0.00 0.13 0.00 0.00 57.88 58.22 1qlk h LEU 32 Cb 0.32 -0.03 -0.04 0.00 -0.53 0.00 0.00 40.66 40.39 1qlk h LEU 32 CO -0.01 0.08 0.40 0.50 -0.13 0.00 0.00 178.44 179.28 1qlk h LYS 33 N 0.13 1.16 -0.84 1.25 3.64 -1.36 -2.61 116.57 117.95 1qlk h LYS 33 Ca 0.04 -0.16 -0.04 0.00 -1.27 0.00 0.00 60.65 59.22 1qlk h LYS 33 Cb -0.01 -0.21 -0.04 0.00 -0.41 0.00 0.00 32.23 31.56 1qlk h LYS 33 CO -0.01 0.89 0.38 1.49 -2.27 0.00 0.00 179.45 179.93 1qlk h GLU 34 N 1.15 1.22 -0.19 1.90 4.81 -1.00 -1.45 114.58 121.02 1qlk h GLU 34 Ca 0.28 -0.19 0.00 0.00 -0.13 0.00 0.00 59.36 59.32 1qlk h GLU 34 Cb 0.10 -0.21 -0.01 0.00 0.63 0.00 0.00 28.75 29.26 1qlk h GLU 34 CO -0.04 0.95 0.12 1.25 -0.73 0.00 0.00 179.01 180.56 1qlk h LEU 35 N 1.20 0.21 -0.64 1.64 6.46 -0.78 -1.92 115.31 121.48 1qlk h LEU 35 Ca 0.28 -0.00 -0.09 0.00 -0.12 0.00 0.00 57.88 57.95 1qlk h LEU 35 Cb 0.15 -0.05 -0.02 0.00 -0.73 0.00 0.00 40.66 40.00 1qlk h LEU 35 CO -0.03 0.15 0.05 0.40 -0.62 0.00 0.00 178.44 178.39 1qlk h ILE 36 N 0.25 1.27 -0.05 4.05 2.04 -1.30 0.48 117.51 124.25 1qlk h ILE 36 Ca 0.07 -1.11 0.00 0.00 1.00 0.00 0.00 64.86 64.82 1qlk h ILE 36 Cb -0.03 0.72 -0.00 0.00 -0.74 0.00 0.00 36.82 36.77 1qlk h ILE 36 CO -0.02 0.41 0.03 0.78 0.00 0.00 0.00 178.15 179.35 1qlk h ASN 37 N 1.01 0.05 0.25 1.72 -0.26 -0.94 -3.19 115.58 114.22 1qlk h ASN 37 Ca 0.19 -0.01 -0.33 0.00 -0.56 0.00 0.00 56.30 55.59 1qlk h ASN 37 Cb 0.51 -0.01 0.04 0.00 -1.06 0.00 0.00 38.32 37.80 1qlk h ASN 37 CO 0.02 0.04 -1.47 -1.13 -1.06 0.00 0.00 177.43 173.83 1qlk h ASN 38 N 0.06 0.81 -2.40 5.81 -0.73 -1.31 -3.40 115.58 114.41 1qlk h ASN 38 Ca 0.02 -0.92 -0.55 0.00 1.87 0.00 0.00 56.30 56.72 1qlk h ASN 38 Cb -0.00 -0.27 -0.07 0.00 0.27 0.00 0.00 38.32 38.25 1qlk h ASN 38 CO -0.00 1.71 -0.58 -1.61 -0.37 0.00 0.00 177.43 176.57 1qlk s GLU 39 N -2.59 2.68 -0.30 6.67 2.02 0.17 -4.38 118.70 122.98 1qlk s GLU 39 Ca -0.10 -1.12 0.00 0.00 0.02 0.00 0.00 54.97 53.77 1qlk s GLU 39 Cb 0.04 -2.45 0.00 0.00 0.10 0.00 0.00 34.13 31.82 1qlk s GLU 39 CO 0.93 0.42 0.00 -0.11 0.02 0.00 0.00 175.26 176.52 1qlk n LEU 40 N -0.78 0.61 -0.08 1.80 7.94 -1.26 -4.04 117.00 121.20 1qlk n LEU 40 Ca -0.08 0.07 -0.12 0.00 -1.11 0.00 0.00 56.01 54.77 1qlk n LEU 40 Cb 0.57 -2.46 0.01 0.00 0.53 0.00 0.00 43.42 42.07 1qlk n LEU 40 CO 0.42 -0.97 0.54 0.77 -1.11 0.00 0.00 177.39 177.04 1qlk h SER 41 N 0.00 0.88 -0.41 1.96 4.64 -1.74 -0.70 113.55 118.18 1qlk h SER 41 Ca -0.06 -0.42 -0.13 0.00 -0.47 0.00 0.00 61.79 60.72 1qlk h SER 41 Cb 1.00 -0.25 -0.01 0.00 -0.31 0.00 0.00 62.40 62.83 1qlk h SER 41 CO 0.08 1.18 -0.23 0.45 -0.87 0.00 0.00 176.83 177.44 1qlk h HIS 42 N 0.66 1.03 -0.25 4.77 3.86 -1.90 -3.19 115.15 120.13 1qlk h HIS 42 Ca 0.05 -0.27 -0.20 0.00 -1.16 0.00 0.00 60.37 58.79 1qlk h HIS 42 Cb 1.00 -0.23 0.00 0.00 1.06 0.00 0.00 27.41 29.24 1qlk h HIS 42 CO 0.06 1.06 -0.62 0.35 0.86 0.00 0.00 177.93 179.64 1qlk h PHE 43 N 0.71 1.10 -4.05 2.45 3.57 -1.94 -3.45 116.94 115.33 1qlk h PHE 43 Ca 0.09 -0.42 -0.64 0.00 3.53 0.00 0.00 57.97 60.53 1qlk h PHE 43 Cb 0.81 -0.20 -0.24 0.00 2.79 0.00 0.00 35.95 39.11 1qlk h PHE 43 CO 0.06 1.25 -0.86 -1.17 -2.23 0.00 0.00 178.31 175.36 1qlk s LEU 44 N -8.61 2.25 0.52 0.59 2.96 -0.28 -5.12 118.68 110.99 1qlk s LEU 44 Ca -0.11 -0.66 -0.20 0.00 -0.22 0.00 0.00 54.13 52.95 1qlk s LEU 44 Cb 0.10 -1.11 -0.07 0.00 0.50 0.00 0.00 46.19 45.61 1qlk s LEU 44 CO 0.90 0.17 1.10 -1.83 -1.32 0.00 0.00 176.35 175.36 1qlk s GLU 45 N -1.67 3.52 0.51 1.98 -1.05 -1.26 -4.29 118.70 116.45 1qlk s GLU 45 Ca 0.10 1.52 -0.21 0.00 -0.15 0.00 0.00 54.97 56.23 1qlk s GLU 45 Cb -0.10 -2.04 -0.06 0.00 -0.44 0.00 0.00 34.13 31.49 1qlk s GLU 45 CO 0.04 -0.69 1.21 -1.21 0.95 0.00 0.00 175.26 175.55 1qlk s GLU 46 N -3.26 3.43 -0.13 -4.83 2.02 -1.26 -4.99 118.70 109.67 1qlk s GLU 46 Ca 0.71 1.86 -0.17 0.00 0.02 0.00 0.00 54.97 57.39 1qlk s GLU 46 Cb -0.21 -2.23 -0.04 0.00 0.10 0.00 0.00 34.13 31.74 1qlk s GLU 46 CO 0.24 -0.84 0.41 0.42 0.02 0.00 0.00 175.26 175.51 1qlk s ILE 47 N -1.53 5.23 -0.38 -1.63 1.01 -1.26 -4.96 121.20 117.68 1qlk s ILE 47 Ca 0.69 0.80 0.21 0.00 0.00 0.00 0.00 60.65 62.36 1qlk s ILE 47 Cb -0.31 -3.75 -0.30 0.00 0.01 0.00 0.00 42.46 38.12 1qlk s ILE 47 CO 0.36 0.35 0.63 0.29 0.00 0.00 0.00 174.94 176.57 1qlk n LYS 48 N 3.62 0.44 -4.49 2.79 5.02 -1.26 -4.91 118.16 119.37 1qlk n LYS 48 Ca -0.09 -0.13 -0.33 0.00 -2.02 0.00 0.00 58.31 55.74 1qlk n LYS 48 Cb 0.52 -1.51 -0.13 0.00 -0.02 0.00 0.00 35.03 33.90 1qlk n LYS 48 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 1qlk s GLU 49 N -3.32 3.59 0.39 1.97 8.01 -1.26 -4.99 118.70 123.10 1qlk s GLU 49 Ca -0.02 -0.55 0.18 0.00 0.01 0.00 0.00 54.97 54.59 1qlk s GLU 49 Cb 0.15 -2.85 0.79 0.00 -4.31 0.00 0.00 34.13 27.91 1qlk s GLU 49 CO 0.89 0.25 1.80 1.96 0.01 0.00 0.00 175.26 180.16 1qlk h GLN 50 N 6.66 0.00 -1.00 1.61 4.20 -2.01 -3.08 115.11 121.48 1qlk h GLN 50 Ca -0.30 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.42 1qlk h GLN 50 Cb 1.20 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.93 1qlk h GLN 50 CO 0.61 0.35 0.67 1.49 -0.67 0.00 0.00 178.83 181.28 1qlk h GLU 51 N 0.00 1.32 -0.66 1.46 4.81 -2.00 -1.77 114.58 117.74 1qlk h GLU 51 Ca -0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.15 1qlk h GLU 51 Cb 0.77 -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 0.43 0.28 -0.73 0.00 0.00 179.01 179.91 1qlk h VAL 52 N 1.36 1.18 -0.85 0.32 2.07 -1.97 -2.03 116.25 116.33 1qlk h VAL 52 Ca 0.37 -0.34 -0.01 0.00 0.82 0.00 0.00 66.70 67.54 1qlk h VAL 52 Cb -0.16 0.21 -0.04 0.00 -1.52 0.00 0.00 31.29 29.78 1qlk h VAL 52 CO -0.08 0.17 0.50 0.58 0.02 0.00 0.00 177.57 178.77 1qlk h VAL 53 N 0.90 1.24 -0.00 2.57 2.07 -1.46 -1.93 116.25 119.63 1qlk h VAL 53 Ca 0.24 -0.53 0.00 0.00 0.82 0.00 0.00 66.70 67.23 1qlk h VAL 53 Cb -0.09 0.06 -0.00 0.00 -1.52 0.00 0.00 31.29 29.74 1qlk h VAL 53 CO -0.05 0.25 0.00 -0.78 0.02 0.00 0.00 177.57 177.01 1qlk h ASP 54 N 1.17 0.00 -0.92 0.57 1.82 -0.66 -0.54 116.42 117.86 1qlk h ASP 54 Ca 0.30 0.00 -0.02 0.00 -0.39 0.00 0.00 57.03 56.93 1qlk h ASP 54 Cb -0.03 -0.00 -0.04 0.00 0.68 0.00 0.00 39.33 39.93 1qlk h ASP 54 CO -0.06 0.00 0.51 0.11 -1.61 0.00 0.00 179.24 178.20 1qlk h LYS 55 N 0.00 1.27 -0.79 0.28 1.57 -1.20 -2.12 116.57 115.58 1qlk h LYS 55 Ca 0.00 -0.14 -0.03 0.00 -1.87 0.00 0.00 60.65 58.61 1qlk h LYS 55 Cb -0.00 -0.25 -0.04 0.00 0.08 0.00 0.00 32.23 32.02 1qlk h LYS 55 CO -0.00 0.92 0.39 0.28 -0.57 0.00 0.00 179.45 180.47 1qlk h VAL 56 N 1.28 1.25 -0.70 0.50 2.07 -0.97 -2.58 116.25 117.09 1qlk h VAL 56 Ca 0.32 -0.67 0.01 0.00 0.82 0.00 0.00 66.70 67.18 1qlk h VAL 56 Cb 0.01 0.24 -0.03 0.00 -1.52 0.00 0.00 31.29 29.98 1qlk h VAL 56 CO -0.05 0.29 0.47 -0.03 0.02 0.00 0.00 177.57 178.26 1qlk h MET 57 N 1.11 0.93 -0.93 1.57 1.85 -0.46 -2.33 114.93 116.67 1qlk h MET 57 Ca 0.27 -0.06 0.00 0.00 -0.61 0.00 0.00 59.70 59.31 1qlk h MET 57 Cb 0.10 -0.21 -0.05 0.00 0.43 0.00 0.00 31.60 31.87 1qlk h MET 57 CO -0.04 0.61 0.59 0.93 -0.40 0.00 0.00 176.91 178.60 1qlk h GLU 58 N 0.95 1.25 -0.63 0.39 5.08 -1.07 0.13 114.58 120.68 1qlk h GLU 58 Ca 0.26 -0.10 -0.03 0.00 -1.00 0.00 0.00 59.36 58.50 1qlk h GLU 58 Cb -0.11 -0.27 -0.03 0.00 0.50 0.00 0.00 28.75 28.84 1qlk h GLU 58 CO -0.06 0.85 0.30 1.15 -1.00 0.00 0.00 179.01 180.25 1qlk h THR 59 N 1.27 1.22 0.00 1.13 2.02 -1.10 -2.33 112.91 115.13 1qlk h THR 59 Ca 0.34 -0.64 0.00 0.00 0.77 0.00 0.00 66.41 66.88 1qlk h THR 59 Cb -0.10 0.47 0.00 0.00 -1.74 0.00 0.00 68.15 66.78 1qlk h THR 59 CO -0.07 0.26 -0.13 0.18 0.37 0.00 0.00 175.52 176.13 1qlk n LEU 60 N -4.48 0.37 -2.34 2.58 4.77 -0.96 -4.25 117.00 112.70 1qlk n LEU 60 Ca 0.04 0.43 -0.08 0.00 -0.03 0.00 0.00 56.01 56.37 1qlk n LEU 60 Cb 0.13 -0.38 -0.08 0.00 -2.33 0.00 0.00 43.42 40.76 1qlk n LEU 60 CO 0.38 -0.04 1.23 0.47 -1.33 0.00 0.00 177.39 178.10 1qlk n ASP 61 N -1.78 2.99 -0.33 -1.43 8.00 0.43 -4.40 116.55 120.02 1qlk n ASP 61 Ca 0.06 -2.05 -0.04 0.00 0.71 0.00 0.00 54.79 53.47 1qlk n ASP 61 Cb 0.38 -0.79 0.09 0.00 -0.02 0.00 0.00 41.12 40.78 1qlk n ASP 61 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 1qlk h GLU 62 N 4.64 1.26 -0.00 -1.24 4.39 -1.80 -1.59 114.58 120.22 1qlk h GLU 62 Ca 0.14 -0.15 0.00 0.00 0.34 0.00 0.00 59.36 59.69 1qlk h GLU 62 Cb 0.73 -0.24 0.00 0.00 -0.10 0.00 0.00 28.75 29.14 1qlk h GLU 62 CO 0.48 0.92 -0.12 -0.40 -1.16 0.00 0.00 179.01 178.73 1qlk n ASP 63 N -4.33 0.14 -1.90 1.42 5.75 -1.26 -4.91 116.55 111.46 1qlk n ASP 63 Ca 0.09 0.23 -0.16 0.00 -0.01 0.00 0.00 54.79 54.94 1qlk n ASP 63 Cb 0.10 -0.29 -0.00 0.00 -1.03 0.00 0.00 41.12 39.90 1qlk n ASP 63 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1qlk n GLY 64 N 1.47 -0.27 0.01 6.12 0.00 -0.60 -4.87 105.19 107.05 1qlk n GLY 64 Ca 0.08 -0.20 0.13 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.09 0.21 0.00 1.61 5.75 -1.26 -4.90 116.55 116.87 1qlk n ASP 65 Ca -0.17 0.17 0.00 0.00 -0.01 0.00 0.00 54.79 54.78 1qlk n ASP 65 Cb 0.63 -0.20 0.00 0.00 -1.03 0.00 0.00 41.12 40.52 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 1.49 0.43 3.22 6.12 0.00 -1.26 -4.96 105.19 110.23 1qlk n GLY 66 Ca 0.07 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.00 1qlk n GLY 66 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1qlk s GLU 67 N -0.59 0.88 -0.36 1.61 -1.05 -1.26 -4.95 118.70 112.98 1qlk s GLU 67 Ca 0.00 -0.91 -0.14 0.00 -0.15 0.00 0.00 54.97 53.77 1qlk s GLU 67 Cb 0.00 0.36 -0.00 0.00 -0.44 0.00 0.00 34.13 34.05 1qlk s GLU 67 CO 0.00 -0.29 0.28 0.00 0.95 0.00 0.00 175.26 176.20 1qlk n ASP 69 N 5.18 1.67 -0.18 0.00 8.00 -1.26 -1.35 116.55 128.60 1qlk n ASP 69 Ca -0.11 -2.26 -0.07 0.00 0.71 0.00 0.00 54.79 53.05 1qlk n ASP 69 Cb 0.49 -0.45 0.03 0.00 -0.02 0.00 0.00 41.12 41.17 1qlk n ASP 69 CO 0.00 0.00 0.00 0.15 -0.39 0.00 0.00 177.20 176.96 1qlk h PHE 70 N -0.13 0.68 -0.29 1.24 3.04 -1.97 0.68 116.94 120.19 1qlk h PHE 70 Ca -0.26 0.02 0.00 0.00 3.98 0.00 0.00 57.97 61.71 1qlk h PHE 70 Cb 1.11 -0.23 -0.01 0.00 2.56 0.00 0.00 35.95 39.38 1qlk h PHE 70 CO 0.00 0.43 0.19 -0.56 -2.02 0.00 0.00 178.31 176.35 1qlk h GLN 71 N 0.73 0.38 -0.50 1.11 3.07 -1.95 -1.21 115.11 116.74 1qlk h GLN 71 Ca 0.20 -0.02 -0.06 0.00 0.09 0.00 0.00 58.65 58.86 1qlk h GLN 71 Cb -0.08 -0.09 -0.02 0.00 0.08 0.00 0.00 27.48 27.37 1qlk h GLN 71 CO -0.04 0.25 0.07 1.49 0.09 0.00 0.00 178.83 180.69 1qlk h GLU 72 N 0.39 0.79 -0.82 0.06 4.81 -1.80 -2.66 114.58 115.35 1qlk h GLU 72 Ca 0.11 -0.18 0.01 0.00 -0.13 0.00 0.00 59.36 59.16 1qlk h GLU 72 Cb -0.04 -0.11 -0.04 0.00 0.63 0.00 0.00 28.75 29.19 1qlk h GLU 72 CO -0.02 0.75 0.54 0.35 -0.73 0.00 0.00 179.01 179.90 1qlk h PHE 73 N 0.76 1.02 -1.01 0.92 3.57 0.13 -1.72 116.94 120.61 1qlk h PHE 73 Ca 0.16 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.69 1qlk h PHE 73 Cb 0.36 -0.35 -0.05 0.00 2.79 0.00 0.00 35.95 38.70 1qlk h PHE 73 CO 0.02 0.64 0.67 1.98 -2.23 0.00 0.00 178.31 179.39 1qlk h MET 74 N 1.10 1.33 -0.61 1.11 4.05 -0.90 -1.49 114.93 119.52 1qlk h MET 74 Ca 0.30 -0.08 0.01 0.00 -0.28 0.00 0.00 59.70 59.64 1qlk h MET 74 Cb -0.13 -0.30 -0.03 0.00 -0.80 0.00 0.00 31.60 30.35 1qlk h MET 74 CO -0.07 0.88 0.40 0.00 0.23 0.00 0.00 176.91 178.35 1qlk h ALA 75 N 1.37 1.56 -0.20 0.39 0.00 -1.17 -1.33 119.26 119.87 1qlk h ALA 75 Ca 0.37 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.24 1qlk h ALA 75 Cb -0.16 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.38 1qlk h ALA 75 CO -0.08 0.41 0.13 0.35 0.00 0.00 0.00 179.25 180.06 1qlk h PHE 76 N 0.83 0.25 -0.65 0.00 3.04 -0.83 -0.09 116.94 119.49 1qlk h PHE 76 Ca 0.22 0.01 -0.08 0.00 3.98 0.00 0.00 57.97 62.10 1qlk h PHE 76 Cb -0.09 -0.08 -0.03 0.00 2.56 0.00 0.00 35.95 38.31 1qlk h PHE 76 CO 0.00 0.16 0.11 0.28 -2.02 0.00 0.00 178.31 176.84 1qlk h VAL 77 N 0.27 1.26 -0.60 1.41 2.07 -1.31 -2.57 116.25 116.79 1qlk h VAL 77 Ca 0.07 -1.02 -0.01 0.00 0.82 0.00 0.00 66.70 66.57 1qlk h VAL 77 Cb -0.03 0.66 -0.03 0.00 -1.52 0.00 0.00 31.29 30.37 1qlk h VAL 77 CO -0.02 0.38 0.35 0.77 0.02 0.00 0.00 177.57 179.07 1qlk h SER 78 N 0.99 0.71 -1.00 0.57 4.64 -0.81 -2.18 113.55 116.48 1qlk h SER 78 Ca 0.20 -0.04 0.01 0.00 -0.47 0.00 0.00 61.79 61.49 1qlk h SER 78 Cb 0.43 -0.18 -0.05 0.00 -0.31 0.00 0.00 62.40 62.29 1qlk h SER 78 CO 0.01 0.56 0.65 -0.03 -0.87 0.00 0.00 176.83 177.15 1qlk h MET 79 N 0.82 1.31 -0.48 4.77 -1.53 -0.60 0.35 114.93 119.58 1qlk h MET 79 Ca 0.21 -0.08 -0.13 0.00 -3.44 0.00 0.00 59.70 56.26 1qlk h MET 79 Cb -0.02 -0.29 -0.01 0.00 -0.55 0.00 0.00 31.60 30.72 1qlk h MET 79 CO -0.04 0.87 -0.22 0.28 0.14 0.00 0.00 176.91 177.94 1qlk h VAL 80 N 1.35 1.27 -0.36 -5.77 2.07 -1.36 -1.65 116.25 111.80 1qlk h VAL 80 Ca 0.36 -1.39 -0.16 0.00 0.82 0.00 0.00 66.70 66.34 1qlk h VAL 80 Cb -0.15 1.14 -0.01 0.00 -1.52 0.00 0.00 31.29 30.76 1qlk h VAL 80 CO -0.08 0.48 -0.39 0.71 0.02 0.00 0.00 177.57 178.31 1qlk h THR 81 N 0.85 1.27 -0.73 2.57 1.35 -1.02 -2.18 112.91 115.02 1qlk h THR 81 Ca 0.11 -1.56 -0.06 0.00 -0.55 0.00 0.00 66.41 64.34 1qlk h THR 81 Cb 0.80 1.43 -0.03 0.00 -1.73 0.00 0.00 68.15 68.62 1qlk h THR 81 CO 0.07 0.52 0.22 0.71 -0.25 0.00 0.00 175.52 176.78 1qlk h THR 82 N 0.71 1.26 0.00 6.82 1.35 -0.24 -2.15 112.91 120.66 1qlk h THR 82 Ca 0.05 -0.92 -0.07 0.00 -0.55 0.00 0.00 66.41 64.93 1qlk h THR 82 Cb 0.98 0.47 -0.01 0.00 -1.73 0.00 0.00 68.15 67.86 1qlk h THR 82 CO 0.10 0.36 -0.33 0.00 -0.25 0.00 0.00 175.52 175.39 1qlk h ALA 83 N 1.14 1.24 -0.64 6.62 0.00 -1.19 -3.43 119.26 123.01 1qlk h ALA 83 Ca 0.23 -0.30 -0.66 0.00 0.00 0.00 0.00 54.91 54.18 1qlk h ALA 83 Cb 0.32 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.02 1qlk h ALA 83 CO -0.01 0.42 1.45 0.00 0.00 0.00 0.00 179.25 181.11 1qlk s HIS 85 N 7.52 0.29 -1.56 0.00 2.46 -1.26 -4.79 115.29 117.94 1qlk s HIS 85 Ca 1.16 -0.17 0.00 0.00 0.47 0.00 0.00 55.06 56.52 1qlk s HIS 85 Cb -1.06 -0.67 0.00 0.00 -0.13 0.00 0.00 32.58 30.72 1qlk s HIS 85 CO 0.52 -0.40 0.00 -1.91 -2.47 0.00 0.00 174.74 170.49 1qlk n GLU 86 N 5.25 -1.11 0.00 2.88 4.07 -1.26 -4.92 120.64 125.55 1qlk n GLU 86 Ca -0.06 0.97 0.00 0.00 -0.06 0.00 0.00 57.16 58.01 1qlk n GLU 86 Cb 0.49 -5.17 0.00 0.00 -0.06 0.00 0.00 31.44 26.70 1qlk n GLU 86 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 1qlk n PHE 87 N -2.90 0.00 -2.90 4.31 3.01 -1.26 -5.02 117.46 112.70 1qlk n PHE 87 Ca -0.16 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.30 1qlk n PHE 87 Cb 0.54 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.01 1qlk n PHE 87 CO 0.00 0.00 0.00 1.19 1.01 0.00 0.00 176.76 178.96 1qlk n PHE 88 N -0.86 0.00 -1.82 1.38 3.72 -1.26 -4.72 117.46 113.90 1qlk n PHE 88 Ca 0.00 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 56.98 1qlk n PHE 88 Cb 0.00 -0.91 -0.03 0.00 -0.94 0.00 0.00 39.48 37.60 1qlk n PHE 88 CO 0.00 0.00 0.00 -1.83 -0.05 0.00 0.00 176.76 174.88 1qlk s GLU 89 N -0.61 4.17 3.56 -1.08 -1.05 -1.26 -4.68 118.70 117.75 1qlk s GLU 89 Ca 0.00 2.49 0.00 0.00 -0.15 0.00 0.00 54.97 57.31 1qlk s GLU 89 Cb 0.00 -3.16 0.00 0.00 -0.44 0.00 0.00 34.13 30.53 1qlk s GLU 89 CO 0.00 -0.69 0.00 1.58 0.95 0.00 0.00 175.26 177.10 1qlk n HIS 90 N 4.14 0.00 -1.01 4.83 -0.00 -1.26 -5.31 115.22 116.61 1qlk n HIS 90 Ca 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.87 1qlk n HIS 90 Cb 0.37 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.36 1qlk n HIS 90 CO 0.00 0.00 0.00 -1.91 -0.00 0.00 0.00 176.34 174.43