#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 2.37 0.25 6.12 0.15 -1.26 -5.03 113.70 116.30 1qlk s SER 1 Ca 0.00 -1.18 -0.06 0.00 0.70 0.00 0.00 55.95 55.41 1qlk s SER 1 Cb 0.00 -0.09 0.26 0.00 -1.71 0.00 0.00 66.02 64.47 1qlk s SER 1 CO 0.00 -0.39 1.93 -0.33 1.20 0.00 0.00 173.24 175.64 1qlk h GLU 2 N 2.39 1.32 -0.24 5.44 3.07 -2.07 -1.72 114.58 122.77 1qlk h GLU 2 Ca -0.39 -0.08 -0.02 0.00 -0.50 0.00 0.00 59.36 58.37 1qlk h GLU 2 Cb 1.23 -0.30 -0.01 0.00 -0.84 0.00 0.00 28.75 28.83 1qlk h GLU 2 CO 0.66 0.87 0.07 1.37 -1.40 0.00 0.00 179.01 180.58 1qlk h LEU 3 N 1.36 0.30 -0.96 1.33 8.10 -2.00 -2.04 115.31 121.39 1qlk h LEU 3 Ca 0.37 -0.03 0.01 0.00 0.11 0.00 0.00 57.88 58.34 1qlk h LEU 3 Cb -0.16 -0.08 -0.05 0.00 -0.44 0.00 0.00 40.66 39.94 1qlk h LEU 3 CO -0.08 0.30 0.63 -0.08 -4.11 0.00 0.00 178.44 175.11 1qlk h GLU 4 N 0.34 1.27 0.00 0.17 4.81 -1.71 -0.64 114.58 118.82 1qlk h GLU 4 Ca 0.08 -0.08 -0.07 0.00 -0.13 0.00 0.00 59.36 59.16 1qlk h GLU 4 Cb 0.12 -0.29 -0.01 0.00 0.63 0.00 0.00 28.75 29.20 1qlk h GLU 4 CO -0.01 0.85 -0.33 0.87 -0.73 0.00 0.00 179.01 179.66 1qlk h LYS 5 N 1.31 0.00 -0.64 1.92 1.57 -1.37 -3.05 116.57 116.31 1qlk h LYS 5 Ca 0.35 0.00 0.01 0.00 -1.87 0.00 0.00 60.65 59.14 1qlk h LYS 5 Cb -0.14 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.14 1qlk h LYS 5 CO -0.08 0.33 0.43 0.00 -0.57 0.00 0.00 179.45 179.56 1qlk h ALA 6 N 1.67 0.82 -1.01 3.86 0.00 -0.76 0.28 119.26 124.12 1qlk h ALA 6 Ca -0.00 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 54.87 1qlk h ALA 6 Cb 0.76 -0.26 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 1qlk h ALA 6 CO 0.04 0.25 0.67 0.52 0.00 0.00 0.00 179.25 180.73 1qlk h MET 7 N 0.87 1.33 -0.37 0.00 2.86 -1.43 -2.12 114.93 116.07 1qlk h MET 7 Ca 0.24 -0.08 -0.16 0.00 -2.06 0.00 0.00 59.70 57.63 1qlk h MET 7 Cb -0.10 -0.30 -0.01 0.00 0.06 0.00 0.00 31.60 31.26 1qlk h MET 7 CO -0.05 0.88 -0.41 0.28 1.06 0.00 0.00 176.91 178.67 1qlk h VAL 8 N 1.37 1.27 -0.37 -2.22 2.07 -1.37 -3.04 116.25 113.95 1qlk h VAL 8 Ca 0.37 -1.58 0.01 0.00 0.82 0.00 0.00 66.70 66.32 1qlk h VAL 8 Cb -0.16 1.41 -0.02 0.00 -1.52 0.00 0.00 31.29 31.00 1qlk h VAL 8 CO -0.08 0.53 0.23 0.00 0.02 0.00 0.00 177.57 178.26 1qlk h ALA 9 N 0.77 0.47 -0.94 1.67 0.00 0.15 0.45 119.26 121.83 1qlk h ALA 9 Ca 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.96 1qlk h ALA 9 Cb 1.01 -0.12 -0.05 0.00 0.00 0.00 0.00 17.79 18.63 1qlk h ALA 9 CO 0.10 -0.11 0.63 -0.07 0.00 0.00 0.00 179.25 179.79 1qlk h LEU 10 N 0.46 1.09 -0.33 0.00 -0.00 -1.44 0.22 115.31 115.31 1qlk h LEU 10 Ca 0.14 -0.03 -0.13 0.00 -0.00 0.00 0.00 57.88 57.87 1qlk h LEU 10 Cb -0.01 -0.27 -0.01 0.00 -0.00 0.00 0.00 40.66 40.37 1qlk h LEU 10 CO -0.06 0.79 -0.29 0.40 -0.00 0.00 0.00 178.44 179.28 1qlk h ILE 11 N 1.28 1.29 -0.22 1.22 2.04 -1.26 -0.52 117.51 121.34 1qlk h ILE 11 Ca 0.35 -1.46 -0.02 0.00 1.00 0.00 0.00 64.86 64.73 1qlk h ILE 11 Cb -0.15 1.49 -0.01 0.00 -0.74 0.00 0.00 36.82 37.42 1qlk h ILE 11 CO -0.07 0.47 0.06 -0.78 0.00 0.00 0.00 178.15 177.83 1qlk h ASP 12 N 0.54 0.32 -0.66 1.72 1.82 0.43 -0.20 116.42 120.41 1qlk h ASP 12 Ca 0.06 -0.22 -0.05 0.00 -0.39 0.00 0.00 57.03 56.43 1qlk h ASP 12 Cb 0.87 -0.08 -0.03 0.00 0.68 0.00 0.00 39.33 40.76 1qlk h ASP 12 CO 0.07 0.45 0.23 0.58 -1.61 0.00 0.00 179.24 178.96 1qlk h VAL 13 N 0.18 1.25 0.00 2.25 2.07 -0.58 0.42 116.25 121.84 1qlk h VAL 13 Ca 0.07 -0.82 0.00 0.00 0.82 0.00 0.00 66.70 66.77 1qlk h VAL 13 Cb 0.25 0.54 -0.00 0.00 -1.52 0.00 0.00 31.29 30.57 1qlk h VAL 13 CO -0.00 0.32 -0.00 0.15 0.02 0.00 0.00 177.57 178.06 1qlk h PHE 14 N 0.94 -0.00 -0.21 1.57 3.04 -0.86 -1.34 116.94 120.08 1qlk h PHE 14 Ca 0.21 0.00 -0.10 0.00 3.98 0.00 0.00 57.97 62.07 1qlk h PHE 14 Cb 0.26 0.00 -0.00 0.00 2.56 0.00 0.00 35.95 38.77 1qlk h PHE 14 CO 0.02 -0.00 -0.25 1.25 -2.02 0.00 0.00 178.31 177.30 1qlk h HIS 15 N -0.00 0.65 -0.15 0.41 2.76 -0.82 -1.63 115.15 116.36 1qlk h HIS 15 Ca 0.00 -0.21 0.00 0.00 -2.20 0.00 0.00 60.37 57.97 1qlk h HIS 15 Cb 0.00 -0.13 -0.01 0.00 1.55 0.00 0.00 27.41 28.82 1qlk h HIS 15 CO -0.08 0.90 0.10 0.37 -1.30 0.00 0.00 177.93 177.92 1qlk h GLN 16 N 0.21 0.20 -0.23 5.26 4.15 -0.09 -2.39 115.11 122.22 1qlk h GLN 16 Ca 0.03 -0.01 -0.14 0.00 0.77 0.00 0.00 58.65 59.29 1qlk h GLN 16 Cb 0.82 -0.04 -0.01 0.00 0.21 0.00 0.00 27.48 28.45 1qlk h GLN 16 CO 0.06 0.13 -0.45 1.88 -1.93 0.00 0.00 178.83 178.53 1qlk h TYR 17 N 0.20 0.70 -1.01 3.99 -1.99 -1.30 -2.86 116.97 114.71 1qlk h TYR 17 Ca 0.06 -0.22 0.01 0.00 2.00 0.00 0.00 58.73 60.58 1qlk h TYR 17 Cb -0.02 -0.15 -0.05 0.00 2.00 0.00 0.00 36.73 38.51 1qlk h TYR 17 CO -0.07 0.93 0.67 1.03 -0.00 0.00 0.00 178.16 180.72 1qlk h SER 18 N 0.47 1.15 0.66 3.88 0.87 -1.03 -1.29 113.55 118.26 1qlk h SER 18 Ca 0.03 -0.03 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1qlk h SER 18 Cb 0.97 -0.28 0.00 0.00 -0.44 0.00 0.00 62.40 62.64 1qlk h SER 18 CO 0.09 0.83 -0.06 0.61 -0.53 0.00 0.00 176.83 177.76 1qlk n GLY 19 N -1.38 -1.28 0.17 5.77 0.00 -0.92 -3.70 105.19 103.84 1qlk n GLY 19 Ca 0.12 -0.17 0.02 0.00 0.00 0.00 0.00 46.02 45.99 1qlk n GLY 19 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1qlk h ARG 20 N 0.11 0.00 0.00 1.61 -0.00 -1.00 -3.42 114.38 111.69 1qlk h ARG 20 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.98 59.98 1qlk h ARG 20 Cb 0.39 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.36 1qlk h ARG 20 CO 0.00 0.47 0.00 -1.91 -0.00 0.00 0.00 179.97 178.53 1qlk n GLU 21 N -3.88 0.00 0.00 0.08 2.13 -1.24 -5.10 120.64 112.62 1qlk n GLU 21 Ca -0.01 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.81 1qlk n GLU 21 Cb 0.50 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.21 1qlk n GLU 21 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1qlk n GLY 22 N 3.67 1.29 3.79 8.31 0.00 -1.25 -5.07 105.19 115.93 1qlk n GLY 22 Ca 0.00 -1.83 -0.30 0.00 0.00 0.00 0.00 46.02 43.90 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 -1.00 4.26 -0.57 1.61 -4.77 -1.26 -4.38 116.67 110.56 1qlk s ASP 23 Ca 0.00 1.30 -0.25 0.00 -3.30 0.00 0.00 52.55 50.30 1qlk s ASP 23 Cb 0.00 -2.01 0.04 0.00 -1.09 0.00 0.00 42.92 39.86 1qlk s ASP 23 CO 0.00 -2.12 1.00 -0.54 0.70 0.00 0.00 175.17 174.22 1qlk s LYS 24 N -5.14 3.35 0.00 2.11 3.01 -1.26 -4.45 119.74 117.36 1qlk s LYS 24 Ca 0.61 -0.19 0.00 0.00 -1.01 0.00 0.00 55.97 55.39 1qlk s LYS 24 Cb -0.15 -4.06 0.00 0.00 -1.01 0.00 0.00 37.83 32.61 1qlk s LYS 24 CO 0.54 -1.56 0.00 -2.39 0.51 0.00 0.00 175.35 172.45 1qlk n HIS 25 N 7.73 -1.11 -4.01 3.18 1.44 -1.26 -5.03 115.22 116.15 1qlk n HIS 25 Ca 0.03 0.00 -0.08 0.00 -2.01 0.00 0.00 57.72 55.66 1qlk n HIS 25 Cb 0.48 0.22 -0.10 0.00 0.12 0.00 0.00 29.99 30.71 1qlk n HIS 25 CO 0.00 0.00 0.00 0.15 -2.81 0.00 0.00 176.34 173.68 1qlk s LYS 26 N -1.86 0.58 -0.09 -1.40 1.02 -1.26 -4.85 119.74 111.88 1qlk s LYS 26 Ca 0.00 -0.99 -0.02 0.00 0.02 0.00 0.00 55.97 54.98 1qlk s LYS 26 Cb 0.00 0.21 -0.03 0.00 -0.52 0.00 0.00 37.83 37.49 1qlk s LYS 26 CO 0.00 -0.12 -0.01 -0.48 -0.92 0.00 0.00 175.35 173.81 1qlk s LEU 27 N -2.50 3.49 0.61 3.17 2.34 -1.24 -4.95 118.68 119.61 1qlk s LEU 27 Ca 0.00 0.10 -0.03 0.00 0.06 0.00 0.00 54.13 54.26 1qlk s LEU 27 Cb 0.03 -1.80 0.04 0.00 -0.56 0.00 0.00 46.19 43.90 1qlk s LEU 27 CO -0.07 0.36 0.88 -0.54 -1.06 0.00 0.00 176.35 175.91 1qlk s LYS 28 N -0.75 2.48 0.49 1.48 -0.14 -1.26 -3.38 119.74 118.66 1qlk s LYS 28 Ca 0.12 -0.47 0.13 0.00 -1.36 0.00 0.00 55.97 54.39 1qlk s LYS 28 Cb -0.11 -2.34 1.15 0.00 -1.68 0.00 0.00 37.83 34.84 1qlk s LYS 28 CO 0.02 -0.90 2.12 1.57 -0.76 0.00 0.00 175.35 177.41 1qlk h LYS 29 N -0.20 0.16 -0.99 1.68 2.10 -1.99 -1.76 116.57 115.56 1qlk h LYS 29 Ca -0.44 -0.01 0.01 0.00 -2.00 0.00 0.00 60.65 58.21 1qlk h LYS 29 Cb 1.30 -0.04 -0.05 0.00 -0.90 0.00 0.00 32.23 32.54 1qlk h LYS 29 CO 0.57 0.11 0.66 0.66 -2.00 0.00 0.00 179.45 179.44 1qlk h SER 30 N 0.17 1.14 0.24 7.07 4.64 -1.99 -1.80 113.55 123.02 1qlk h SER 30 Ca 0.04 -0.03 -0.09 0.00 -0.47 0.00 0.00 61.79 61.25 1qlk h SER 30 Cb -0.02 -0.29 -0.01 0.00 -0.31 0.00 0.00 62.40 61.78 1qlk h SER 30 CO -0.01 0.83 -0.34 -0.33 -0.87 0.00 0.00 176.83 176.10 1qlk h GLU 31 N 1.35 0.16 -0.62 4.77 5.08 -1.69 -2.93 114.58 120.69 1qlk h GLU 31 Ca 0.36 -0.06 0.01 0.00 -1.00 0.00 0.00 59.36 58.67 1qlk h GLU 31 Cb -0.15 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.06 1qlk h GLU 31 CO -0.08 0.49 0.41 1.25 -1.00 0.00 0.00 179.01 180.08 1qlk h LEU 32 N 0.14 0.72 -0.48 1.33 7.12 -1.24 0.92 115.31 123.82 1qlk h LEU 32 Ca 0.02 -0.02 0.01 0.00 0.13 0.00 0.00 57.88 58.01 1qlk h LEU 32 Cb 0.68 -0.18 -0.02 0.00 -0.53 0.00 0.00 40.66 40.61 1qlk h LEU 32 CO 0.05 0.53 0.31 0.50 -0.13 0.00 0.00 178.44 179.70 1qlk h LYS 33 N 0.84 0.62 -0.36 1.25 3.64 -1.40 -2.15 116.57 119.02 1qlk h LYS 33 Ca 0.23 -0.04 -0.14 0.00 -1.27 0.00 0.00 60.65 59.43 1qlk h LYS 33 Cb -0.09 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 31.58 1qlk h LYS 33 CO -0.05 0.41 -0.35 0.93 -2.27 0.00 0.00 179.45 178.12 1qlk h GLU 34 N 0.64 0.82 -0.91 1.90 5.08 -1.43 -2.98 114.58 117.70 1qlk h GLU 34 Ca 0.17 -0.41 0.01 0.00 -1.00 0.00 0.00 59.36 58.14 1qlk h GLU 34 Cb -0.07 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.13 1qlk h GLU 34 CO -0.04 1.04 0.60 1.25 -1.00 0.00 0.00 179.01 180.86 1qlk h LEU 35 N 0.68 1.04 -0.49 1.33 5.85 -0.47 -0.98 115.31 122.27 1qlk h LEU 35 Ca 0.07 -0.03 -0.10 0.00 0.84 0.00 0.00 57.88 58.66 1qlk h LEU 35 Cb 0.91 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.66 1qlk h LEU 35 CO 0.08 0.75 -0.10 0.40 -0.34 0.00 0.00 178.44 179.24 1qlk h ILE 36 N 1.23 1.27 -0.26 4.05 2.04 -1.33 -3.00 117.51 121.51 1qlk h ILE 36 Ca 0.33 -1.23 -0.11 0.00 1.00 0.00 0.00 64.86 64.86 1qlk h ILE 36 Cb -0.14 1.06 -0.01 0.00 -0.74 0.00 0.00 36.82 36.98 1qlk h ILE 36 CO -0.07 0.43 -0.30 -1.13 0.00 0.00 0.00 178.15 177.07 1qlk h ASN 37 N 0.78 0.53 -0.50 1.72 -1.24 -1.32 -3.03 115.58 112.52 1qlk h ASN 37 Ca 0.13 -0.20 0.01 0.00 0.71 0.00 0.00 56.30 56.94 1qlk h ASN 37 Cb 0.65 -0.15 -0.03 0.00 0.73 0.00 0.00 38.32 39.53 1qlk h ASN 37 CO 0.04 0.81 0.33 -1.13 -1.29 0.00 0.00 177.43 176.19 1qlk h ASN 38 N 0.45 0.57 0.00 1.15 -0.00 -1.05 -3.43 115.58 113.27 1qlk h ASN 38 Ca 0.06 -0.01 0.00 0.00 -0.00 0.00 0.00 56.30 56.34 1qlk h ASN 38 Cb 0.75 -0.14 0.00 0.00 -0.00 0.00 0.00 38.32 38.93 1qlk h ASN 38 CO 0.06 0.41 0.00 -1.84 -0.00 0.00 0.00 177.43 176.06 1qlk n GLU 39 N -4.74 0.00 -1.53 6.67 0.28 -1.17 -4.90 120.64 115.25 1qlk n GLU 39 Ca 0.02 0.00 -0.28 0.00 -0.16 0.00 0.00 57.16 56.75 1qlk n GLU 39 Cb 0.02 0.00 -0.12 0.00 1.43 0.00 0.00 31.44 32.77 1qlk n GLU 39 CO 0.00 0.00 0.00 1.28 -0.16 0.00 0.00 177.13 178.25 1qlk n LEU 40 N 0.00 0.77 -0.03 -1.84 4.77 -1.15 -4.63 117.00 114.90 1qlk n LEU 40 Ca 0.00 -0.62 -0.06 0.00 -0.03 0.00 0.00 56.01 55.30 1qlk n LEU 40 Cb 0.00 -1.19 -0.02 0.00 -2.33 0.00 0.00 43.42 39.88 1qlk n LEU 40 CO 0.00 -1.63 -0.42 -1.54 -1.33 0.00 0.00 177.39 172.47 1qlk n SER 41 N 12.87 1.47 -0.17 -1.43 3.41 -1.26 -4.37 113.62 124.15 1qlk n SER 41 Ca 0.54 0.23 -0.11 0.00 -0.26 0.00 0.00 58.87 59.27 1qlk n SER 41 Cb 0.29 -0.53 0.00 0.00 -0.26 0.00 0.00 64.21 63.72 1qlk n SER 41 CO 0.00 0.00 0.00 -0.74 -0.16 0.00 0.00 175.04 174.14 1qlk h HIS 42 N -0.50 1.15 -1.00 7.33 -0.00 -1.97 -3.10 115.15 117.06 1qlk h HIS 42 Ca -0.04 -0.27 0.01 0.00 -0.00 0.00 0.00 60.37 60.07 1qlk h HIS 42 Cb 0.60 -0.27 -0.05 0.00 -0.00 0.00 0.00 27.41 27.69 1qlk h HIS 42 CO -0.20 1.10 0.67 0.74 -0.00 0.00 0.00 177.93 180.24 1qlk h PHE 43 N 0.87 1.26 -3.79 5.26 0.04 -1.92 -3.38 116.94 115.28 1qlk h PHE 43 Ca 0.12 0.03 -0.68 0.00 2.80 0.00 0.00 57.97 60.24 1qlk h PHE 43 Cb 0.78 -0.43 -0.34 0.00 2.20 0.00 0.00 35.95 38.16 1qlk h PHE 43 CO 0.05 0.79 -0.72 -0.51 -0.60 0.00 0.00 178.31 177.32 1qlk s LEU 44 N -10.12 3.81 0.00 1.54 2.01 -1.17 -4.91 118.68 109.83 1qlk s LEU 44 Ca -0.13 -1.31 0.00 0.00 0.01 0.00 0.00 54.13 52.70 1qlk s LEU 44 Cb 0.18 -1.67 -0.00 0.00 0.01 0.00 0.00 46.19 44.71 1qlk s LEU 44 CO 0.82 -0.25 0.20 -1.84 1.01 0.00 0.00 176.35 176.30 1qlk n GLU 45 N 4.57 3.77 0.00 1.70 0.00 -1.26 -4.59 120.64 124.83 1qlk n GLU 45 Ca -0.13 -0.20 0.13 0.00 0.00 0.00 0.00 57.16 56.96 1qlk n GLU 45 Cb 0.43 -0.70 0.48 0.00 0.00 0.00 0.00 31.44 31.64 1qlk n GLU 45 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1qlk n GLU 46 N -0.60 0.02 -2.53 3.44 4.71 -1.26 -4.64 120.64 119.77 1qlk n GLU 46 Ca 0.00 -0.00 -0.40 0.00 -0.01 0.00 0.00 57.16 56.74 1qlk n GLU 46 Cb 0.00 -1.50 -0.03 0.00 -1.01 0.00 0.00 31.44 28.90 1qlk n GLU 46 CO 0.00 0.00 0.00 0.42 0.09 0.00 0.00 177.13 177.64 1qlk s ILE 47 N -2.99 3.86 0.00 -3.67 1.01 -1.26 -4.48 121.20 113.67 1qlk s ILE 47 Ca 0.13 -0.53 0.00 0.00 0.00 0.00 0.00 60.65 60.25 1qlk s ILE 47 Cb 0.18 -4.98 0.00 0.00 0.01 0.00 0.00 42.46 37.67 1qlk s ILE 47 CO 0.60 -1.88 0.00 0.29 0.00 0.00 0.00 174.94 173.95 1qlk n LYS 48 N 8.98 2.98 -4.19 2.79 5.02 -1.26 -5.02 118.16 127.45 1qlk n LYS 48 Ca 0.28 0.00 -0.35 0.00 -2.02 0.00 0.00 58.31 56.22 1qlk n LYS 48 Cb 0.50 -0.88 -0.09 0.00 -0.02 0.00 0.00 35.03 34.54 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 -1.75 3.33 0.63 1.97 0.41 -1.26 -4.97 118.70 117.06 1qlk s GLU 49 Ca 0.00 -0.34 0.40 0.00 -0.41 0.00 0.00 54.97 54.62 1qlk s GLU 49 Cb 0.00 -2.98 2.16 0.00 -1.78 0.00 0.00 34.13 31.54 1qlk s GLU 49 CO 0.00 0.60 2.30 -0.56 -0.49 0.00 0.00 175.26 177.11 1qlk h GLN 50 N 5.53 0.00 -0.86 1.61 -0.00 -1.99 -2.47 115.11 116.93 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 1.19 0.00 -0.04 0.00 -0.00 0.00 0.00 27.48 28.63 1qlk h GLN 50 CO 0.59 0.01 0.57 1.49 -0.00 0.00 0.00 178.83 181.49 1qlk h GLU 51 N 0.00 1.13 -0.83 0.06 4.81 -2.00 -2.06 114.58 115.70 1qlk h GLU 51 Ca -0.00 -0.07 0.01 0.00 -0.13 0.00 0.00 59.36 59.17 1qlk h GLU 51 Cb 0.07 -0.25 -0.04 0.00 0.63 0.00 0.00 28.75 29.15 1qlk h GLU 51 CO 0.00 0.75 0.55 0.28 -0.73 0.00 0.00 179.01 179.86 1qlk h VAL 52 N 1.17 1.21 -0.70 0.32 2.07 -1.83 -1.71 116.25 116.77 1qlk h VAL 52 Ca 0.31 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.44 1qlk h VAL 52 Cb -0.13 -0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 29.60 1qlk h VAL 52 CO -0.07 0.21 0.44 0.58 0.02 0.00 0.00 177.57 178.75 1qlk h VAL 53 N 1.12 1.19 -0.68 2.57 2.07 -1.51 0.60 116.25 121.62 1qlk h VAL 53 Ca 0.30 -0.39 -0.03 0.00 0.82 0.00 0.00 66.70 67.40 1qlk h VAL 53 Cb -0.13 0.20 -0.03 0.00 -1.52 0.00 0.00 31.29 29.81 1qlk h VAL 53 CO -0.07 0.19 0.31 0.44 0.02 0.00 0.00 177.57 178.46 1qlk h ASP 54 N 0.95 0.91 -0.32 0.57 3.32 -0.86 0.93 116.42 121.92 1qlk h ASP 54 Ca 0.25 -0.15 -0.06 0.00 0.02 0.00 0.00 57.03 57.10 1qlk h ASP 54 Cb -0.07 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.24 1qlk h ASP 54 CO -0.05 0.81 -0.02 0.50 -1.72 0.00 0.00 179.24 178.75 1qlk h LYS 55 N 0.96 0.57 -0.34 3.56 3.64 -0.84 -2.04 116.57 122.08 1qlk h LYS 55 Ca 0.23 -0.20 -0.15 0.00 -1.27 0.00 0.00 60.65 59.27 1qlk h LYS 55 Cb 0.15 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 31.93 1qlk h LYS 55 CO -0.03 0.73 -0.37 0.28 -2.27 0.00 0.00 179.45 177.79 1qlk h VAL 56 N 0.36 1.28 -0.76 2.00 2.07 -0.61 -2.70 116.25 117.89 1qlk h VAL 56 Ca 0.09 -1.55 0.00 0.00 0.82 0.00 0.00 66.70 66.06 1qlk h VAL 56 Cb 0.48 1.49 -0.04 0.00 -1.52 0.00 0.00 31.29 31.71 1qlk h VAL 56 CO 0.02 0.51 0.48 -0.03 0.02 0.00 0.00 177.57 178.58 1qlk h MET 57 N 0.64 1.01 -0.40 1.57 1.85 0.96 -2.06 114.93 118.50 1qlk h MET 57 Ca 0.05 -0.07 -0.16 0.00 -0.61 0.00 0.00 59.70 58.91 1qlk h MET 57 Cb 0.97 -0.22 -0.01 0.00 0.43 0.00 0.00 31.60 32.77 1qlk h MET 57 CO 0.09 0.68 -0.37 0.93 -0.40 0.00 0.00 176.91 177.85 1qlk h GLU 58 N 1.03 0.95 -0.68 0.39 5.08 -1.35 -2.27 114.58 117.73 1qlk h GLU 58 Ca 0.27 -0.49 -0.04 0.00 -1.00 0.00 0.00 59.36 58.10 1qlk h GLU 58 Cb -0.09 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.14 1qlk h GLU 58 CO -0.06 1.15 0.27 1.15 -1.00 0.00 0.00 179.01 180.52 1qlk h THR 59 N 0.78 1.24 -0.26 1.13 2.02 -1.22 -3.08 112.91 113.53 1qlk h THR 59 Ca 0.07 -0.76 -0.20 0.00 0.77 0.00 0.00 66.41 66.29 1qlk h THR 59 Cb 0.96 0.48 0.00 0.00 -1.74 0.00 0.00 68.15 67.85 1qlk h THR 59 CO 0.09 0.30 -0.61 0.25 0.37 0.00 0.00 175.52 175.92 1qlk h LEU 60 N 0.96 0.98 -9.16 2.58 7.12 -1.35 -3.42 115.31 113.02 1qlk h LEU 60 Ca 0.22 -0.56 -0.56 0.00 0.13 0.00 0.00 57.88 57.12 1qlk h LEU 60 Cb 0.21 -0.28 -0.03 0.00 -0.53 0.00 0.00 40.66 40.03 1qlk h LEU 60 CO -0.02 1.36 1.00 -1.81 -0.13 0.00 0.00 178.44 178.84 1qlk s ASP 61 N -7.00 6.77 0.14 1.25 1.01 -0.86 -4.89 116.67 113.10 1qlk s ASP 61 Ca -0.11 1.84 -0.11 0.00 0.71 0.00 0.00 52.55 54.89 1qlk s ASP 61 Cb 0.10 -2.54 -0.05 0.00 1.01 0.00 0.00 42.92 41.44 1qlk s ASP 61 CO 0.90 -0.89 1.46 -0.33 0.21 0.00 0.00 175.17 176.52 1qlk h GLU 62 N 9.00 0.94 -0.00 8.23 4.39 -1.83 -3.10 114.58 132.21 1qlk h GLU 62 Ca -0.32 -0.51 0.00 0.00 0.34 0.00 0.00 59.36 58.88 1qlk h GLU 62 Cb 1.13 0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.81 1qlk h GLU 62 CO 0.97 1.16 -0.42 -0.40 -1.16 0.00 0.00 179.01 179.17 1qlk n ASP 63 N -4.05 0.72 -4.09 1.42 5.75 -1.26 -4.96 116.55 110.09 1qlk n ASP 63 Ca -0.03 -0.52 -0.30 0.00 -0.01 0.00 0.00 54.79 53.93 1qlk n ASP 63 Cb 0.56 0.22 -0.04 0.00 -1.03 0.00 0.00 41.12 40.83 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 1.44 -0.31 0.35 6.12 0.00 -1.17 -4.81 105.19 106.81 1qlk n GLY 64 Ca 0.08 0.20 0.14 0.00 0.00 0.00 0.00 46.02 46.44 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 -2.83 1.18 0.00 1.61 5.75 -1.26 -4.90 116.55 116.10 1qlk n ASP 65 Ca -0.28 -1.21 0.00 0.00 -0.01 0.00 0.00 54.79 53.29 1qlk n ASP 65 Cb 0.67 0.03 0.00 0.00 -1.03 0.00 0.00 41.12 40.79 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 1.22 1.66 3.36 6.12 0.00 -1.26 -5.00 105.19 111.29 1qlk n GLY 66 Ca 0.17 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.05 1.31 -0.38 1.61 0.41 -1.26 -4.68 118.70 115.66 1qlk s GLU 67 Ca 0.00 -1.29 -0.13 0.00 -0.41 0.00 0.00 54.97 53.13 1qlk s GLU 67 Cb 0.00 -1.72 0.01 0.00 -1.78 0.00 0.00 34.13 30.64 1qlk s GLU 67 CO 0.00 0.40 0.26 0.00 -0.49 0.00 0.00 175.26 175.43 1qlk s ASP 69 N 1.67 5.73 0.25 0.00 1.01 -1.26 -3.61 116.67 120.45 1qlk s ASP 69 Ca 0.05 0.56 -0.06 0.00 0.71 0.00 0.00 52.55 53.80 1qlk s ASP 69 Cb -0.18 -1.67 0.25 0.00 1.01 0.00 0.00 42.92 42.32 1qlk s ASP 69 CO 0.09 -0.89 1.92 0.15 0.21 0.00 0.00 175.17 176.66 1qlk h PHE 70 N 0.07 1.23 -1.00 4.23 3.04 -1.98 0.17 116.94 122.70 1qlk h PHE 70 Ca -0.46 0.03 0.01 0.00 3.98 0.00 0.00 57.97 61.53 1qlk h PHE 70 Cb 1.25 -0.42 -0.05 0.00 2.56 0.00 0.00 35.95 39.30 1qlk h PHE 70 CO 0.47 0.77 0.65 1.96 -2.02 0.00 0.00 178.31 180.15 1qlk h GLN 71 N 1.32 1.32 -0.26 1.11 4.20 -2.00 -1.75 115.11 119.05 1qlk h GLN 71 Ca 0.36 -0.09 -0.14 0.00 0.06 0.00 0.00 58.65 58.84 1qlk h GLN 71 Cb -0.15 -0.29 -0.01 0.00 0.30 0.00 0.00 27.48 27.33 1qlk h GLN 71 CO -0.08 0.88 -0.43 0.93 -0.67 0.00 0.00 178.83 179.46 1qlk h GLU 72 N 1.36 0.64 -0.14 1.46 5.08 -1.65 -2.61 114.58 118.72 1qlk h GLU 72 Ca 0.36 -0.34 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1qlk h GLU 72 Cb -0.14 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.11 1qlk h GLU 72 CO -0.08 0.94 0.09 0.35 -1.00 0.00 0.00 179.01 179.32 1qlk h PHE 73 N 0.52 0.17 -0.98 4.33 3.04 -0.18 -0.77 116.94 123.07 1qlk h PHE 73 Ca 0.04 0.00 0.01 0.00 3.98 0.00 0.00 57.97 62.00 1qlk h PHE 73 Cb 0.96 -0.06 -0.05 0.00 2.56 0.00 0.00 35.95 39.36 1qlk h PHE 73 CO 0.04 0.11 0.65 1.98 -2.02 0.00 0.00 178.31 179.07 1qlk h MET 74 N 0.19 1.30 -0.67 1.11 4.05 -1.32 -1.88 114.93 117.70 1qlk h MET 74 Ca 0.05 -0.08 -0.01 0.00 -0.28 0.00 0.00 59.70 59.38 1qlk h MET 74 Cb -0.02 -0.29 -0.03 0.00 -0.80 0.00 0.00 31.60 30.46 1qlk h MET 74 CO -0.01 0.87 0.40 0.00 0.23 0.00 0.00 176.91 178.39 1qlk h ALA 75 N 1.36 1.44 -0.51 0.39 0.00 -0.97 -2.37 119.26 118.60 1qlk h ALA 75 Ca 0.36 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1qlk h ALA 75 Cb -0.14 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.35 1qlk h ALA 75 CO -0.08 0.48 0.34 0.35 0.00 0.00 0.00 179.25 180.34 1qlk h PHE 76 N 0.92 0.64 -0.64 0.00 3.04 -0.31 -0.98 116.94 119.61 1qlk h PHE 76 Ca 0.24 0.01 -0.09 0.00 3.98 0.00 0.00 57.97 62.12 1qlk h PHE 76 Cb -0.03 -0.22 -0.02 0.00 2.56 0.00 0.00 35.95 38.24 1qlk h PHE 76 CO 0.00 0.40 0.06 0.28 -2.02 0.00 0.00 178.31 177.04 1qlk h VAL 77 N 0.69 1.26 -0.77 1.41 2.07 -1.39 -2.97 116.25 116.55 1qlk h VAL 77 Ca 0.19 -1.09 -0.05 0.00 0.82 0.00 0.00 66.70 66.58 1qlk h VAL 77 Cb -0.08 0.71 -0.03 0.00 -1.52 0.00 0.00 31.29 30.37 1qlk h VAL 77 CO -0.04 0.40 0.30 -1.28 0.02 0.00 0.00 177.57 176.97 1qlk h SER 78 N 1.00 1.07 -0.62 0.57 0.87 -0.93 -2.20 113.55 113.31 1qlk h SER 78 Ca 0.19 -0.18 0.01 0.00 -1.23 0.00 0.00 61.79 60.58 1qlk h SER 78 Cb 0.49 -0.28 -0.03 0.00 -0.44 0.00 0.00 62.40 62.14 1qlk h SER 78 CO 0.02 0.95 0.41 -0.03 -0.53 0.00 0.00 176.83 177.66 1qlk h MET 79 N 1.12 0.82 -0.07 2.24 -1.53 -1.04 1.40 114.93 117.87 1qlk h MET 79 Ca 0.26 -0.05 -0.01 0.00 -3.44 0.00 0.00 59.70 56.46 1qlk h MET 79 Cb 0.22 -0.18 -0.00 0.00 -0.55 0.00 0.00 31.60 31.09 1qlk h MET 79 CO -0.02 0.54 0.01 0.28 0.14 0.00 0.00 176.91 177.87 1qlk h VAL 80 N 0.84 1.21 -0.33 -5.77 2.07 -1.41 -2.01 116.25 110.84 1qlk h VAL 80 Ca 0.23 -0.63 -0.17 0.00 0.82 0.00 0.00 66.70 66.94 1qlk h VAL 80 Cb -0.10 1.50 -0.00 0.00 -1.52 0.00 0.00 31.29 31.17 1qlk h VAL 80 CO -0.05 0.18 -0.47 0.74 0.02 0.00 0.00 177.57 177.99 1qlk h THR 81 N -0.12 1.27 -0.91 2.57 2.02 -1.14 -2.73 112.91 113.88 1qlk h THR 81 Ca 0.02 -1.65 0.01 0.00 0.77 0.00 0.00 66.41 65.56 1qlk h THR 81 Cb 0.27 1.51 -0.04 0.00 -1.74 0.00 0.00 68.15 68.14 1qlk h THR 81 CO 0.00 0.54 0.60 0.74 0.37 0.00 0.00 175.52 177.77 1qlk h THR 82 N 0.70 1.23 -0.35 3.16 2.02 0.19 -2.70 112.91 117.17 1qlk h THR 82 Ca 0.04 -0.42 -0.17 0.00 0.77 0.00 0.00 66.41 66.62 1qlk h THR 82 Cb 1.06 -0.10 -0.00 0.00 -1.74 0.00 0.00 68.15 67.37 1qlk h THR 82 CO 0.11 0.22 -0.45 0.00 0.37 0.00 0.00 175.52 175.77 1qlk h ALA 83 N 1.33 0.52 -2.56 6.16 0.00 -1.34 -3.43 119.26 119.94 1qlk h ALA 83 Ca 0.33 -0.48 -0.52 0.00 0.00 0.00 0.00 54.91 54.24 1qlk h ALA 83 Cb -0.14 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1qlk h ALA 83 CO -0.07 0.68 0.35 0.00 0.00 0.00 0.00 179.25 180.21 1qlk n HIS 85 N 2.84 0.00 -0.38 0.00 8.25 -1.26 -4.87 115.22 119.81 1qlk n HIS 85 Ca 0.02 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.46 1qlk n HIS 85 Cb 0.49 0.00 0.11 0.00 1.12 0.00 0.00 29.99 31.71 1qlk n HIS 85 CO 0.00 0.00 0.00 0.93 0.64 0.00 0.00 176.34 177.91 1qlk h GLU 86 N 0.00 1.31 -6.59 -0.41 3.07 -1.96 -3.46 114.58 106.54 1qlk h GLU 86 Ca 0.00 -0.08 -0.46 0.00 -0.50 0.00 0.00 59.36 58.32 1qlk h GLU 86 Cb 0.00 -0.30 0.01 0.00 -0.84 0.00 0.00 28.75 27.62 1qlk h GLU 86 CO 0.00 0.87 -0.94 0.34 -1.40 0.00 0.00 179.01 177.87 1qlk n PHE 87 N -4.39 -1.98 -3.58 4.33 7.35 -1.26 -4.97 117.46 112.95 1qlk n PHE 87 Ca 0.12 0.65 -0.12 0.00 -0.76 0.00 0.00 57.45 57.35 1qlk n PHE 87 Cb 0.02 -2.99 -0.11 0.00 0.35 0.00 0.00 39.48 36.75 1qlk n PHE 87 CO 0.00 0.00 0.00 -0.59 -0.76 0.00 0.00 176.76 175.41 1qlk s PHE 88 N -3.16 -0.60 0.00 -5.13 -0.71 -1.26 -5.14 117.98 101.98 1qlk s PHE 88 Ca 0.16 1.04 0.00 0.00 -1.04 0.00 0.00 56.93 57.09 1qlk s PHE 88 Cb -0.08 0.04 0.00 0.00 -1.21 0.00 0.00 43.02 41.77 1qlk s PHE 88 CO 0.89 -0.49 0.00 0.39 -1.34 0.00 0.00 175.22 174.67 1qlk n GLU 89 N 5.36 0.30 -2.96 1.99 1.02 -1.26 -4.92 120.64 120.17 1qlk n GLU 89 Ca -0.06 0.00 -0.00 0.00 -0.02 0.00 0.00 57.16 57.08 1qlk n GLU 89 Cb 0.50 0.00 -0.00 0.00 -0.02 0.00 0.00 31.44 31.91 1qlk n GLU 89 CO 0.00 0.00 0.00 0.72 1.18 0.00 0.00 177.13 179.03 1qlk n HIS 90 N 0.00 -1.93 -0.50 -0.32 8.25 -1.26 -5.28 115.22 114.18 1qlk n HIS 90 Ca 0.00 0.88 0.00 0.00 -0.26 0.00 0.00 57.72 58.34 1qlk n HIS 90 Cb 0.00 -2.43 0.00 0.00 1.12 0.00 0.00 29.99 28.68 1qlk n HIS 90 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07