#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qkl h PHE 3 N 0.00 0.00 -2.90 0.66 0.04 -1.96 -3.36 116.94 109.42 2qkl h PHE 3 Ca 0.00 0.00 -0.52 0.00 2.80 0.00 0.00 57.97 60.25 2qkl h PHE 3 Cb 0.00 0.00 0.06 0.00 2.20 0.00 0.00 35.95 38.21 2qkl h PHE 3 CO 0.00 0.25 0.95 0.99 -0.60 0.00 0.00 178.31 179.90 2qkl s THR 4 N -3.69 2.14 0.00 -1.55 2.01 -1.26 -2.62 115.64 110.66 2qkl s THR 4 Ca 0.00 0.10 0.00 0.00 0.31 0.00 0.00 61.69 62.10 2qkl s THR 4 Cb 0.11 -3.07 0.00 0.00 0.01 0.00 0.00 72.50 69.55 2qkl s THR 4 CO 0.64 0.01 0.00 0.59 -0.69 0.00 0.00 174.62 175.18 2qkl n ASN 5 N 3.42 0.00 -4.75 3.53 5.03 -1.26 -4.99 115.26 116.23 2qkl n ASN 5 Ca 0.13 0.00 -0.41 0.00 0.87 0.00 0.00 54.58 55.17 2qkl n ASN 5 Cb 0.36 -1.13 -0.04 0.00 -1.02 0.00 0.00 39.78 37.95 2qkl n ASN 5 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 2qkl s ALA 6 N -2.45 3.40 0.74 5.41 0.00 -1.08 -5.04 121.76 122.74 2qkl s ALA 6 Ca 0.00 0.88 -0.11 0.00 0.00 0.00 0.00 51.96 52.74 2qkl s ALA 6 Cb 0.00 -3.36 0.03 0.00 0.00 0.00 0.00 23.12 19.80 2qkl s ALA 6 CO 0.00 -0.23 1.08 0.95 0.00 0.00 0.00 175.76 177.56 2qkl s THR 7 N -0.59 3.61 0.35 0.00 -4.23 -1.26 -4.86 115.64 108.67 2qkl s THR 7 Ca 0.48 0.53 0.08 0.00 -1.18 0.00 0.00 61.69 61.61 2qkl s THR 7 Cb -0.31 -3.12 0.32 0.00 1.34 0.00 0.00 72.50 70.72 2qkl s THR 7 CO 0.38 -0.68 1.86 0.15 -0.54 0.00 0.00 174.62 175.80 2qkl h PHE 8 N -0.91 0.85 -0.34 3.99 3.57 -1.99 -1.41 116.94 120.70 2qkl h PHE 8 Ca -0.44 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.08 2qkl h PHE 8 Cb 1.22 -0.27 -0.02 0.00 2.79 0.00 0.00 35.95 39.68 2qkl h PHE 8 CO 0.59 0.31 0.17 1.03 -2.23 0.00 0.00 178.31 178.19 2qkl h SER 9 N 0.72 0.44 0.44 0.41 0.87 -1.99 -1.77 113.55 112.67 2qkl h SER 9 Ca 0.45 -0.11 -0.06 0.00 -1.23 0.00 0.00 61.79 60.84 2qkl h SER 9 Cb 0.70 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.54 2qkl h SER 9 CO -0.21 0.43 -0.29 1.56 -0.53 0.00 0.00 176.83 177.78 2qkl h GLN 10 N 0.42 0.00 -0.24 2.24 4.20 -1.73 -1.82 115.11 118.18 2qkl h GLN 10 Ca 0.12 0.00 -0.09 0.00 0.06 0.00 0.00 58.65 58.73 2qkl h GLN 10 Cb 0.10 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.88 2qkl h GLN 10 CO -0.02 0.29 -0.22 0.28 -0.67 0.00 0.00 178.83 178.49 2qkl h VAL 11 N 0.00 1.32 -0.28 -0.54 2.07 -1.07 -2.37 116.25 115.38 2qkl h VAL 11 Ca -0.00 -1.38 -0.12 0.00 0.82 0.00 0.00 66.70 66.02 2qkl h VAL 11 Cb 0.59 1.68 -0.01 0.00 -1.52 0.00 0.00 31.29 32.02 2qkl h VAL 11 CO 0.04 0.43 -0.32 -0.07 0.02 0.00 0.00 177.57 177.67 2qkl h LEU 12 N 0.27 0.61 0.53 2.57 3.38 -1.16 -1.06 115.31 120.46 2qkl h LEU 12 Ca 0.04 -0.24 -0.02 0.00 0.09 0.00 0.00 57.88 57.75 2qkl h LEU 12 Cb 0.77 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.35 2qkl h LEU 12 CO 0.06 0.89 -0.33 0.44 0.09 0.00 0.00 178.44 179.58 2qkl h ASP 13 N 0.50 -0.84 -0.51 -0.43 3.32 -1.38 -1.29 116.42 115.79 2qkl h ASP 13 Ca 0.06 0.05 0.10 0.00 0.02 0.00 0.00 57.03 57.26 2qkl h ASP 13 Cb 0.80 0.25 -0.10 0.00 0.22 0.00 0.00 39.33 40.50 2qkl h ASP 13 CO 0.07 -0.52 -0.17 -0.78 -1.72 0.00 0.00 179.24 176.11 2qkl h ASP 14 N -0.82 -0.61 -0.39 6.45 3.58 -1.27 -1.51 116.42 121.84 2qkl h ASP 14 Ca -0.06 0.17 -0.07 0.00 0.42 0.00 0.00 57.03 57.48 2qkl h ASP 14 Cb 0.67 0.37 -0.02 0.00 1.72 0.00 0.00 39.33 42.07 2qkl h ASP 14 CO 0.06 -0.21 0.00 -0.07 -2.88 0.00 0.00 179.24 176.14 2qkl h LEU 15 N -0.05 0.75 -0.07 2.28 3.38 -1.12 0.73 115.31 121.22 2qkl h LEU 15 Ca 0.24 -0.18 -0.00 0.00 0.09 0.00 0.00 57.88 58.03 2qkl h LEU 15 Cb 0.43 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.97 2qkl h LEU 15 CO -0.55 0.82 0.04 0.28 0.09 0.00 0.00 178.44 179.11 2qkl h SER 16 N 0.73 0.08 0.19 -0.43 0.02 -0.74 -1.32 113.55 112.09 2qkl h SER 16 Ca 0.14 -0.05 -0.12 0.00 -0.84 0.00 0.00 61.79 60.92 2qkl h SER 16 Cb 0.45 -0.02 -0.01 0.00 0.14 0.00 0.00 62.40 62.95 2qkl h SER 16 CO 0.02 0.11 -0.46 0.00 -1.14 0.00 0.00 176.83 175.36 2qkl h ALA 17 N 0.98 0.98 0.00 3.77 0.00 -0.98 0.26 119.26 124.26 2qkl h ALA 17 Ca 0.02 -0.45 -0.16 0.00 0.00 0.00 0.00 54.91 54.32 2qkl h ALA 17 Cb 0.04 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2qkl h ALA 17 CO -0.00 0.64 -0.77 -0.09 0.00 0.00 0.00 179.25 179.02 2qkl h ARG 18 N 0.26 0.00 0.00 0.00 2.43 -0.82 -3.42 114.38 112.84 2qkl h ARG 18 Ca 0.02 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.19 2qkl h ARG 18 Cb 0.91 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.46 2qkl h ARG 18 CO 0.08 0.77 -0.73 1.19 -1.51 0.00 0.00 179.97 179.77 2qkl n PHE 19 N -3.36 0.00 -0.06 2.20 3.72 -0.50 -5.00 117.46 114.46 2qkl n PHE 19 Ca 0.01 0.00 -0.12 0.00 -0.05 0.00 0.00 57.45 57.28 2qkl n PHE 19 Cb 0.82 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 39.31 2qkl n PHE 19 CO 0.00 0.00 0.00 -0.89 -0.05 0.00 0.00 176.76 175.82 2qkl n ILE 20 N -1.73 0.72 -0.05 4.37 2.08 0.40 -4.79 119.36 120.36 2qkl n ILE 20 Ca 0.00 -0.22 -0.01 0.00 0.56 0.00 0.00 62.75 63.09 2qkl n ILE 20 Cb 0.36 -1.42 0.26 0.00 -0.75 0.00 0.00 39.64 38.10 2qkl n ILE 20 CO 0.00 0.00 0.00 -0.07 0.56 0.00 0.00 176.55 177.04 2qkl h LEU 21 N -0.31 0.60 -4.47 1.39 -0.00 -0.89 -3.35 115.31 108.29 2qkl h LEU 21 Ca -0.32 -0.10 -0.63 0.00 -0.00 0.00 0.00 57.88 56.83 2qkl h LEU 21 Cb 1.34 -0.16 -0.38 0.00 -0.00 0.00 0.00 40.66 41.46 2qkl h LEU 21 CO -0.15 0.62 -0.24 0.59 -0.00 0.00 0.00 178.44 179.27 2qkl n ASN 22 N -4.29 5.57 -4.75 -0.43 4.13 -1.26 -4.86 115.26 109.36 2qkl n ASN 22 Ca 0.03 -3.76 -0.40 0.00 1.68 0.00 0.00 54.58 52.13 2qkl n ASN 22 Cb 0.22 -0.61 -0.06 0.00 -1.54 0.00 0.00 39.78 37.79 2qkl n ASN 22 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 2qkl s LEU 23 N -3.69 4.63 0.56 3.41 1.43 -1.26 -5.02 118.68 118.75 2qkl s LEU 23 Ca 0.50 1.99 -0.20 0.00 -1.03 0.00 0.00 54.13 55.40 2qkl s LEU 23 Cb 0.42 -3.61 -0.04 0.00 0.03 0.00 0.00 46.19 42.98 2qkl s LEU 23 CO -0.19 0.11 1.23 -2.16 0.23 0.00 0.00 176.35 175.57 2qkl s PRO 24 N -1.19 3.12 0.48 1.29 0.04 -1.26 -4.85 135.00 132.63 2qkl s PRO 24 Ca 0.42 1.89 0.32 0.00 0.04 0.00 0.00 61.00 63.67 2qkl s PRO 24 Cb -0.27 -2.06 1.42 0.00 0.04 0.00 0.00 34.50 33.64 2qkl s PRO 24 CO 0.33 -1.11 1.74 0.00 0.04 0.00 0.00 177.00 178.00 2qkl h ALA 25 N 1.16 2.88 0.00 8.56 0.00 -1.97 0.17 119.26 130.07 2qkl h ALA 25 Ca -0.50 0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.36 2qkl h ALA 25 Cb 1.29 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.17 2qkl h ALA 25 CO 0.56 -1.32 -0.29 0.93 0.00 0.00 0.00 179.25 179.14 2qkl h GLU 26 N 0.13 0.00 -0.69 0.00 3.07 -2.03 -2.77 114.58 112.28 2qkl h GLU 26 Ca 0.66 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.52 2qkl h GLU 26 Cb 2.27 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 30.18 2qkl h GLU 26 CO -0.16 0.29 0.00 0.39 -1.40 0.00 0.00 179.01 178.12 2qkl n GLU 27 N -3.39 2.63 -3.27 2.33 1.02 0.58 -4.95 120.64 115.58 2qkl n GLU 27 Ca 0.00 -2.52 -0.23 0.00 -0.02 0.00 0.00 57.16 54.39 2qkl n GLU 27 Cb 0.49 -1.55 -0.00 0.00 -0.02 0.00 0.00 31.44 30.36 2qkl n GLU 27 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 2qkl s GLN 28 N -1.08 3.33 -1.17 3.49 -0.21 -1.05 -4.33 119.66 118.65 2qkl s GLN 28 Ca 0.47 -0.44 0.00 0.00 0.02 0.00 0.00 55.36 55.41 2qkl s GLN 28 Cb 0.24 -2.64 0.00 0.00 1.00 0.00 0.00 33.01 31.61 2qkl s GLN 28 CO 0.32 0.01 0.00 0.43 -2.12 0.00 0.00 175.29 173.94 2qkl n SER 29 N -1.86 -4.32 -4.09 5.90 7.64 -0.10 -5.00 113.62 111.78 2qkl n SER 29 Ca -0.03 0.27 -0.32 0.00 1.01 0.00 0.00 58.87 59.80 2qkl n SER 29 Cb 0.57 -2.80 -0.16 0.00 -1.01 0.00 0.00 64.21 60.81 2qkl n SER 29 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2qkl s SER 30 N -2.88 3.59 0.07 6.43 0.15 -1.26 -4.92 113.70 114.87 2qkl s SER 30 Ca 0.00 -0.92 -0.23 0.00 0.70 0.00 0.00 55.95 55.50 2qkl s SER 30 Cb 0.00 -1.47 -0.14 0.00 -1.71 0.00 0.00 66.02 62.70 2qkl s SER 30 CO 0.00 -0.08 1.60 0.58 1.20 0.00 0.00 173.24 176.54 2qkl h VAL 31 N 6.27 1.14 -0.77 4.45 2.07 -1.94 -2.56 116.25 124.89 2qkl h VAL 31 Ca -0.35 -0.41 -0.04 0.00 0.82 0.00 0.00 66.70 66.72 2qkl h VAL 31 Cb 1.10 1.30 -0.03 0.00 -1.52 0.00 0.00 31.29 32.14 2qkl h VAL 31 CO 0.56 0.11 0.32 1.05 0.02 0.00 0.00 177.57 179.64 2qkl h GLU 32 N -0.06 1.15 -0.74 1.57 4.11 -1.98 -0.78 114.58 117.84 2qkl h GLU 32 Ca 0.02 -0.20 0.00 0.00 0.07 0.00 0.00 59.36 59.25 2qkl h GLU 32 Cb 0.16 -0.19 -0.04 0.00 0.50 0.00 0.00 28.75 29.19 2qkl h GLU 32 CO -0.00 0.92 0.48 0.00 0.07 0.00 0.00 179.01 180.48 2qkl h ARG 33 N 1.11 0.99 -0.64 1.06 3.08 -1.91 -0.25 114.38 117.82 2qkl h ARG 33 Ca 0.26 -0.07 -0.06 0.00 0.07 0.00 0.00 59.98 60.18 2qkl h ARG 33 Cb 0.19 -0.22 -0.03 0.00 0.08 0.00 0.00 29.97 30.00 2qkl h ARG 33 CO -0.02 0.67 0.17 1.25 -1.07 0.00 0.00 179.97 180.96 2qkl h LEU 34 N 1.01 0.96 -0.37 3.04 5.85 -1.09 -1.07 115.31 123.65 2qkl h LEU 34 Ca 0.27 -0.22 -0.02 0.00 0.84 0.00 0.00 57.88 58.75 2qkl h LEU 34 Cb -0.09 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 40.67 2qkl h LEU 34 CO -0.06 0.94 0.17 0.00 -0.34 0.00 0.00 178.44 179.15 2qkl h PHE 36 N 0.46 0.46 -0.46 0.00 3.57 -0.81 -0.40 116.94 119.76 2qkl h PHE 36 Ca 0.13 0.03 -0.09 0.00 3.53 0.00 0.00 57.97 61.57 2qkl h PHE 36 Cb 0.15 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 38.75 2qkl h PHE 36 CO -0.01 0.15 -0.07 1.96 -2.23 0.00 0.00 178.31 178.11 2qkl h GLN 37 N 0.47 0.80 -0.43 1.11 1.08 -0.91 -0.31 115.11 116.92 2qkl h GLN 37 Ca 0.30 -0.25 -0.08 0.00 -1.45 0.00 0.00 58.65 57.17 2qkl h GLN 37 Cb 0.32 -0.07 -0.01 0.00 -0.05 0.00 0.00 27.48 27.67 2qkl h GLN 37 CO -0.27 0.85 -0.04 0.82 -0.95 0.00 0.00 178.83 179.25 2qkl h ILE 38 N 0.73 1.27 -0.52 2.54 1.08 -0.94 -0.78 117.51 120.89 2qkl h ILE 38 Ca 0.13 -1.10 0.02 0.00 -0.39 0.00 0.00 64.86 63.52 2qkl h ILE 38 Cb 0.55 1.11 -0.03 0.00 -3.07 0.00 0.00 36.82 35.38 2qkl h ILE 38 CO 0.03 0.37 0.32 -0.08 -0.69 0.00 0.00 178.15 178.11 2qkl h GLU 39 N 0.62 0.63 -0.33 2.37 4.22 -0.86 0.80 114.58 122.04 2qkl h GLU 39 Ca 0.12 -0.04 -0.05 0.00 0.08 0.00 0.00 59.36 59.47 2qkl h GLU 39 Cb 0.54 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.63 2qkl h GLU 39 CO 0.03 0.42 0.00 1.96 -2.18 0.00 0.00 179.01 179.24 2qkl h GLN 40 N 0.65 0.51 -0.12 1.92 1.08 -0.85 -1.47 115.11 116.84 2qkl h GLN 40 Ca 0.20 -0.10 -0.19 0.00 -1.45 0.00 0.00 58.65 57.10 2qkl h GLN 40 Cb -0.03 -0.08 0.00 0.00 -0.05 0.00 0.00 27.48 27.33 2qkl h GLN 40 CO -0.07 0.53 -0.73 0.00 -0.95 0.00 0.00 178.83 177.62 2qkl h ALA 41 N 1.52 0.51 -0.35 3.87 0.00 -0.71 -2.40 119.26 121.69 2qkl h ALA 41 Ca 0.11 -0.59 -0.03 0.00 0.00 0.00 0.00 54.91 54.39 2qkl h ALA 41 Cb 0.32 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 2qkl h ALA 41 CO 0.01 0.73 0.09 1.25 0.00 0.00 0.00 179.25 181.33 2qkl h HIS 42 N 0.38 0.58 -0.03 0.00 -0.00 -0.43 -0.76 115.15 114.90 2qkl h HIS 42 Ca -0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 60.37 60.27 2qkl h HIS 42 Cb 1.32 -0.17 -0.00 0.00 -0.00 0.00 0.00 27.41 28.56 2qkl h HIS 42 CO 0.06 0.58 0.02 2.35 -0.00 0.00 0.00 177.93 180.94 2qkl h TRP 43 N 0.42 0.04 -0.74 5.26 7.01 -1.29 -1.57 115.95 125.07 2qkl h TRP 43 Ca 0.11 0.00 0.11 0.00 2.11 0.00 0.00 58.89 61.22 2qkl h TRP 43 Cb 0.29 -0.01 -0.08 0.00 -2.10 0.00 0.00 29.16 27.26 2qkl h TRP 43 CO 0.01 0.04 0.36 0.35 -2.79 0.00 0.00 178.44 176.41 2qkl h PHE 44 N 0.03 0.64 0.52 2.65 3.57 -1.31 0.25 116.94 123.28 2qkl h PHE 44 Ca 0.01 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.52 2qkl h PHE 44 Cb 0.01 -0.17 0.01 0.00 2.79 0.00 0.00 35.95 38.58 2qkl h PHE 44 CO -0.07 0.20 -0.25 -0.92 -2.23 0.00 0.00 178.31 175.04 2qkl h TYR 45 N 0.58 -0.65 -0.46 0.41 3.20 -1.01 0.79 116.97 119.84 2qkl h TYR 45 Ca 0.38 -0.02 -0.13 0.00 3.14 0.00 0.00 58.73 62.10 2qkl h TYR 45 Cb 0.45 0.21 -0.01 0.00 1.54 0.00 0.00 36.73 38.92 2qkl h TYR 45 CO -0.11 -0.39 -0.21 0.93 -1.64 0.00 0.00 178.16 176.73 2qkl h GLU 46 N -0.72 0.95 0.07 1.82 4.39 -1.00 -1.06 114.58 119.03 2qkl h GLU 46 Ca -0.07 -0.40 -0.17 0.00 0.34 0.00 0.00 59.36 59.06 2qkl h GLU 46 Cb 0.55 -0.04 -0.00 0.00 -0.10 0.00 0.00 28.75 29.16 2qkl h GLU 46 CO 0.12 1.06 -0.86 0.22 -1.16 0.00 0.00 179.01 178.39 2qkl h ASP 47 N 0.82 0.24 0.00 1.42 3.58 -0.56 -3.39 116.42 118.53 2qkl h ASP 47 Ca 0.11 -0.86 -0.33 0.00 0.42 0.00 0.00 57.03 56.37 2qkl h ASP 47 Cb 0.78 -0.08 -0.06 0.00 1.72 0.00 0.00 39.33 41.69 2qkl h ASP 47 CO 0.06 1.38 -2.21 0.49 -2.88 0.00 0.00 179.24 176.08 2qkl n PHE 48 N -4.24 0.00 0.01 0.28 3.72 0.23 -4.30 117.46 113.16 2qkl n PHE 48 Ca -0.19 0.00 -0.18 0.00 -0.05 0.00 0.00 57.45 57.03 2qkl n PHE 48 Cb 0.73 -0.81 -0.11 0.00 -0.94 0.00 0.00 39.48 38.35 2qkl n PHE 48 CO 0.00 0.00 0.00 0.82 -0.05 0.00 0.00 176.76 177.53 2qkl h ILE 49 N -0.13 1.43 -0.00 4.37 1.08 -1.01 -3.15 117.51 120.08 2qkl h ILE 49 Ca -0.49 -2.10 -0.08 0.00 -0.39 0.00 0.00 64.86 61.80 2qkl h ILE 49 Cb 1.69 2.62 -0.01 0.00 -3.07 0.00 0.00 36.82 38.05 2qkl h ILE 49 CO -0.12 0.61 -0.37 0.03 -0.69 0.00 0.00 178.15 177.61 2qkl h ARG 50 N -0.11 0.01 0.00 2.37 3.08 -1.40 -1.08 114.38 117.25 2qkl h ARG 50 Ca -0.08 -0.00 -0.01 0.00 0.07 0.00 0.00 59.98 59.96 2qkl h ARG 50 Cb 1.33 -0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.38 2qkl h ARG 50 CO 0.12 0.38 -0.03 0.00 -1.07 0.00 0.00 179.97 179.37 2qkl h ALA 51 N 1.62 1.06 0.00 0.04 0.00 -1.74 -3.16 119.26 117.09 2qkl h ALA 51 Ca -0.00 -0.02 -0.35 0.00 0.00 0.00 0.00 54.91 54.53 2qkl h ALA 51 Cb 0.66 -0.00 -0.07 0.00 0.00 0.00 0.00 17.79 18.38 2qkl h ALA 51 CO 0.05 0.03 -2.28 1.04 0.00 0.00 0.00 179.25 178.09 2qkl n GLN 52 N -3.21 0.68 -3.75 0.00 6.02 -0.71 -4.84 117.38 111.57 2qkl n GLN 52 Ca -0.01 0.03 -0.30 0.00 -0.01 0.00 0.00 57.00 56.71 2qkl n GLN 52 Cb 0.20 -1.56 -0.15 0.00 1.02 0.00 0.00 30.24 29.75 2qkl n GLN 52 CO 0.00 0.00 0.00 1.21 -1.01 0.00 0.00 177.06 177.26 2qkl s ASN 53 N -5.56 3.88 0.32 1.08 3.84 -0.49 -4.27 114.94 113.75 2qkl s ASN 53 Ca -0.09 -1.51 0.25 0.00 0.21 0.00 0.00 52.86 51.72 2qkl s ASN 53 Cb 0.06 -0.86 1.11 0.00 -0.55 0.00 0.00 41.25 41.01 2qkl s ASN 53 CO 0.83 -0.39 1.76 0.44 -2.79 0.00 0.00 177.10 176.95 2qkl h ASP 54 N 8.09 0.00 0.73 -4.21 3.32 -1.87 -2.81 116.42 119.67 2qkl h ASP 54 Ca -0.14 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.91 2qkl h ASP 54 Cb 1.03 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.58 2qkl h ASP 54 CO 0.45 0.00 -0.21 0.00 -1.72 0.00 0.00 179.24 177.76 2qkl n GLN 55 N -2.38 0.07 -2.49 3.56 1.13 -1.26 -4.87 117.38 111.13 2qkl n GLN 55 Ca 0.01 -0.02 -0.41 0.00 -1.94 0.00 0.00 57.00 54.64 2qkl n GLN 55 Cb 0.21 -1.50 -0.04 0.00 0.11 0.00 0.00 30.24 29.02 2qkl n GLN 55 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 2qkl s LEU 56 N -2.95 4.47 0.27 1.08 1.43 -1.06 -4.99 118.68 116.93 2qkl s LEU 56 Ca 0.14 2.09 -0.29 0.00 -1.03 0.00 0.00 54.13 55.04 2qkl s LEU 56 Cb 0.18 -3.60 -0.09 0.00 0.03 0.00 0.00 46.19 42.71 2qkl s LEU 56 CO 0.59 -0.26 1.22 -2.84 0.23 0.00 0.00 176.35 175.29 2qkl s PRO 57 N -0.21 4.48 -0.05 1.29 0.02 -1.26 -4.99 135.00 134.27 2qkl s PRO 57 Ca 0.51 2.00 -0.30 0.00 0.02 0.00 0.00 61.00 63.23 2qkl s PRO 57 Cb -0.30 -3.16 -0.03 0.00 0.02 0.00 0.00 34.50 31.04 2qkl s PRO 57 CO 0.35 -0.05 1.09 0.45 -0.33 0.00 0.00 177.00 178.50 2qkl s SER 58 N -0.36 7.18 0.08 2.53 0.15 -1.26 -5.04 113.70 116.98 2qkl s SER 58 Ca 0.50 1.70 0.07 0.00 0.70 0.00 0.00 55.95 58.92 2qkl s SER 58 Cb -0.35 -2.56 -0.03 0.00 -1.71 0.00 0.00 66.02 61.36 2qkl s SER 58 CO 0.44 -0.47 -0.20 -0.76 1.20 0.00 0.00 173.24 173.45 2qkl s LEU 59 N 1.82 2.24 0.85 3.45 1.43 -1.26 -5.12 118.68 122.09 2qkl s LEU 59 Ca 0.53 -0.61 -0.12 0.00 -1.03 0.00 0.00 54.13 52.89 2qkl s LEU 59 Cb -0.22 -0.87 0.11 0.00 0.03 0.00 0.00 46.19 45.23 2qkl s LEU 59 CO 0.22 0.08 1.17 -0.83 0.23 0.00 0.00 176.35 177.23 2qkl s GLY 60 N -1.59 1.60 0.11 -3.19 0.00 -1.26 -4.87 107.32 98.13 2qkl s GLY 60 Ca 0.06 -0.65 -0.18 0.00 0.00 0.00 0.00 44.72 43.95 2qkl s GLY 60 CO 0.03 -0.12 1.69 -2.00 0.00 0.00 0.00 173.10 172.70 2qkl h LEU 61 N -1.24 0.37 -0.26 0.66 5.85 -2.00 -1.71 115.31 116.97 2qkl h LEU 61 Ca -0.47 -0.13 0.00 0.00 0.84 0.00 0.00 57.88 58.12 2qkl h LEU 61 Cb 1.32 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 42.25 2qkl h LEU 61 CO 0.63 0.39 0.17 -0.09 -0.34 0.00 0.00 178.44 179.20 2qkl h ARG 62 N 0.32 0.34 -0.41 1.25 2.43 -1.99 -1.42 114.38 114.90 2qkl h ARG 62 Ca 0.10 -0.02 -0.13 0.00 -0.81 0.00 0.00 59.98 59.12 2qkl h ARG 62 Cb 0.12 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.59 2qkl h ARG 62 CO -0.01 0.22 -0.24 -0.24 -1.51 0.00 0.00 179.97 178.20 2qkl h VAL 63 N 0.35 1.28 0.02 0.20 3.04 -1.95 -1.45 116.25 117.73 2qkl h VAL 63 Ca 0.10 -1.39 0.03 0.00 -1.01 0.00 0.00 66.70 64.42 2qkl h VAL 63 Cb -0.04 1.28 -0.04 0.00 -2.01 0.00 0.00 31.29 30.49 2qkl h VAL 63 CO -0.02 0.47 -0.20 0.15 -1.01 0.00 0.00 177.57 176.95 2qkl h PHE 64 N 0.70 -0.52 -0.69 3.17 3.57 -1.22 -1.72 116.94 120.23 2qkl h PHE 64 Ca 0.09 0.02 0.09 0.00 3.53 0.00 0.00 57.97 61.69 2qkl h PHE 64 Cb 0.81 0.23 -0.07 0.00 2.79 0.00 0.00 35.95 39.71 2qkl h PHE 64 CO 0.06 -0.28 0.35 0.77 -2.23 0.00 0.00 178.31 176.97 2qkl h SER 65 N -0.33 0.46 -0.85 0.41 0.02 -1.18 -1.20 113.55 110.88 2qkl h SER 65 Ca 0.05 0.06 0.06 0.00 -0.84 0.00 0.00 61.79 61.12 2qkl h SER 65 Cb 0.40 -0.02 -0.05 0.00 0.14 0.00 0.00 62.40 62.86 2qkl h SER 65 CO -0.17 0.27 0.56 0.00 -1.14 0.00 0.00 176.83 176.34 2qkl h ALA 66 N 1.41 1.57 0.08 3.77 0.00 -0.96 -1.30 119.26 123.83 2qkl h ALA 66 Ca 0.34 -0.02 -0.25 0.00 0.00 0.00 0.00 54.91 54.97 2qkl h ALA 66 Cb 0.33 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 2qkl h ALA 66 CO -0.25 0.30 -1.15 0.87 0.00 0.00 0.00 179.25 179.03 2qkl h LYS 67 N 0.95 0.18 -0.03 0.00 1.57 -0.70 -1.37 116.57 117.17 2qkl h LYS 67 Ca 0.37 -0.30 -0.00 0.00 -1.87 0.00 0.00 60.65 58.84 2qkl h LYS 67 Cb 0.21 0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.63 2qkl h LYS 67 CO -0.13 1.14 -0.00 1.25 -0.57 0.00 0.00 179.45 181.13 2qkl h LEU 68 N 0.05 0.05 -0.86 2.94 5.85 -1.02 -2.04 115.31 120.27 2qkl h LEU 68 Ca -0.09 -0.33 -0.10 0.00 0.84 0.00 0.00 57.88 58.21 2qkl h LEU 68 Cb 1.88 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 42.89 2qkl h LEU 68 CO 0.18 0.36 -0.20 -0.26 -0.34 0.00 0.00 178.44 178.18 2qkl h PHE 69 N -0.27 0.69 -0.34 1.25 0.04 -1.33 -2.54 116.94 114.44 2qkl h PHE 69 Ca 0.01 -0.14 -0.10 0.00 2.80 0.00 0.00 57.97 60.53 2qkl h PHE 69 Cb 0.34 -0.17 -0.01 0.00 2.20 0.00 0.00 35.95 38.30 2qkl h PHE 69 CO 0.04 0.78 -0.21 0.00 -0.60 0.00 0.00 178.31 178.31 2qkl h ALA 70 N 1.23 0.99 -0.50 2.45 0.00 -1.33 -2.88 119.26 119.22 2qkl h ALA 70 Ca 0.08 -0.35 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 2qkl h ALA 70 Cb 0.65 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 2qkl h ALA 70 CO 0.05 0.59 0.28 1.25 0.00 0.00 0.00 179.25 181.42 2qkl h HIS 71 N 0.58 0.66 -1.76 0.00 -0.00 -1.22 -3.40 115.15 110.01 2qkl h HIS 71 Ca 0.09 -0.00 -0.22 0.00 -0.00 0.00 0.00 60.37 60.23 2qkl h HIS 71 Cb 0.68 -0.22 -0.29 0.00 -0.00 0.00 0.00 27.41 27.58 2qkl h HIS 71 CO 0.03 0.46 -0.56 0.00 -0.00 0.00 0.00 177.93 177.86 2qkl n PRO 73 N 5.22 0.17 0.13 0.00 -0.02 -1.10 -2.51 135.00 136.89 2qkl n PRO 73 Ca 0.02 0.51 0.12 0.00 -2.02 0.00 0.00 63.50 62.12 2qkl n PRO 73 Cb 0.49 -1.90 0.49 0.00 -0.02 0.00 0.00 33.50 32.56 2qkl n PRO 73 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 2qkl n LEU 74 N -2.22 0.69 -0.09 2.45 4.77 -1.26 -3.02 117.00 118.32 2qkl n LEU 74 Ca 0.01 0.66 0.21 0.00 -0.03 0.00 0.00 56.01 56.86 2qkl n LEU 74 Cb 0.15 -0.55 0.65 0.00 -2.33 0.00 0.00 43.42 41.33 2qkl n LEU 74 CO 0.15 -0.53 1.21 -0.07 -1.33 0.00 0.00 177.39 176.82 2qkl h LEU 75 N 0.00 0.11 -0.16 2.23 3.38 -1.86 0.10 115.31 119.12 2qkl h LEU 75 Ca 0.00 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 2qkl h LEU 75 Cb 0.40 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.13 2qkl h LEU 75 CO 0.00 0.05 -0.04 -0.50 0.09 0.00 0.00 178.44 178.04 2qkl h TRP 76 N 0.12 0.36 -0.63 1.13 4.06 -1.79 -2.65 115.95 116.55 2qkl h TRP 76 Ca 0.33 -0.08 -0.09 0.00 2.06 0.00 0.00 58.89 61.11 2qkl h TRP 76 Cb 1.13 -0.09 -0.02 0.00 -1.00 0.00 0.00 29.16 29.18 2qkl h TRP 76 CO -0.00 0.59 0.06 0.87 -3.56 0.00 0.00 178.44 176.40 2qkl h LYS 77 N 0.01 1.07 -0.04 0.49 1.79 -1.39 0.05 116.57 118.55 2qkl h LYS 77 Ca 0.04 -0.31 -0.16 0.00 -2.18 0.00 0.00 60.65 58.04 2qkl h LYS 77 Cb 0.48 -0.11 -0.01 0.00 -1.58 0.00 0.00 32.23 31.01 2qkl h LYS 77 CO 0.02 1.01 -0.70 -1.49 -1.08 0.00 0.00 179.45 177.21 2qkl h TRP 78 N 0.98 0.29 -0.00 -1.35 6.55 -0.91 -3.03 115.95 118.47 2qkl h TRP 78 Ca 0.18 -0.13 0.00 0.00 0.95 0.00 0.00 58.89 59.90 2qkl h TRP 78 Cb 0.50 -0.04 0.00 0.00 -0.86 0.00 0.00 29.16 28.75 2qkl h TRP 78 CO 0.04 0.84 -0.45 -1.13 -1.05 0.00 0.00 178.44 176.69 2qkl n SER 79 N -3.79 0.70 -2.89 -3.49 3.41 -1.00 -4.86 113.62 101.70 2qkl n SER 79 Ca -0.03 -0.50 -0.20 0.00 -0.26 0.00 0.00 58.87 57.89 2qkl n SER 79 Cb 0.68 0.25 0.05 0.00 -0.26 0.00 0.00 64.21 64.93 2qkl n SER 79 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 2qkl n LYS 80 N -1.22 -5.65 -5.06 4.33 5.02 -0.09 -0.93 118.16 114.56 2qkl n LYS 80 Ca 0.08 0.74 -0.30 0.00 -2.02 0.00 0.00 58.31 56.80 2qkl n LYS 80 Cb 0.34 -5.37 -0.17 0.00 -0.02 0.00 0.00 35.03 29.82 2qkl n LYS 80 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2qkl s VAL 81 N -3.19 1.82 0.23 -0.18 1.01 -0.64 -3.62 120.40 115.83 2qkl s VAL 81 Ca 0.39 -0.89 -0.30 0.00 0.00 0.00 0.00 61.98 61.19 2qkl s VAL 81 Cb -0.17 -1.57 -0.09 0.00 0.00 0.00 0.00 36.38 34.55 2qkl s VAL 81 CO 0.49 0.51 1.00 -1.00 0.00 0.00 0.00 175.10 176.09 2qkl s HIS 82 N 0.31 3.82 0.36 5.22 3.76 -1.26 -4.55 115.29 122.95 2qkl s HIS 82 Ca -0.15 1.82 0.04 0.00 -0.15 0.00 0.00 55.06 56.62 2qkl s HIS 82 Cb -0.16 -3.10 0.70 0.00 1.11 0.00 0.00 32.58 31.13 2qkl s HIS 82 CO 0.07 0.07 2.00 1.49 -0.85 0.00 0.00 174.74 177.51 2qkl h GLU 83 N 4.33 0.76 -0.84 1.40 4.81 -1.99 -1.89 114.58 121.15 2qkl h GLU 83 Ca -0.45 -0.05 0.07 0.00 -0.13 0.00 0.00 59.36 58.80 2qkl h GLU 83 Cb 1.21 -0.17 -0.06 0.00 0.63 0.00 0.00 28.75 30.35 2qkl h GLU 83 CO 0.69 0.50 0.51 0.93 -0.73 0.00 0.00 179.01 180.91 2qkl h GLU 84 N 0.78 0.89 -0.06 1.92 3.07 -1.99 -0.98 114.58 118.21 2qkl h GLU 84 Ca 0.25 -0.05 -0.22 0.00 -0.50 0.00 0.00 59.36 58.84 2qkl h GLU 84 Cb 0.02 -0.20 0.01 0.00 -0.84 0.00 0.00 28.75 27.74 2qkl h GLU 84 CO -0.06 0.59 -0.81 0.00 -1.40 0.00 0.00 179.01 177.33 2qkl h ALA 85 N 1.42 0.18 -0.52 3.43 0.00 -1.76 -2.47 119.26 119.54 2qkl h ALA 85 Ca 0.38 -0.62 0.03 0.00 0.00 0.00 0.00 54.91 54.70 2qkl h ALA 85 Cb 0.22 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 2qkl h ALA 85 CO -0.19 0.58 0.29 0.35 0.00 0.00 0.00 179.25 180.28 2qkl h PHE 86 N 0.31 0.54 -0.53 0.00 3.57 -1.24 -2.01 116.94 117.58 2qkl h PHE 86 Ca -0.08 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.35 2qkl h PHE 86 Cb 1.46 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 40.01 2qkl h PHE 86 CO 0.11 0.29 -0.01 -0.44 -2.23 0.00 0.00 178.31 176.03 2qkl h ASP 87 N 0.57 0.89 0.51 0.41 3.32 -1.19 -2.46 116.42 118.47 2qkl h ASP 87 Ca 0.22 -0.24 -0.08 0.00 0.02 0.00 0.00 57.03 56.96 2qkl h ASP 87 Cb 0.08 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.38 2qkl h ASP 87 CO -0.12 0.95 -0.37 0.44 -1.72 0.00 0.00 179.24 178.41 2qkl h ASP 88 N 0.84 0.00 -0.06 6.45 3.32 -1.25 0.14 116.42 125.87 2qkl h ASP 88 Ca 0.16 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 57.15 2qkl h ASP 88 Cb 0.51 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.06 2qkl h ASP 88 CO 0.03 0.37 -0.20 0.15 -1.72 0.00 0.00 179.24 177.87 2qkl h PHE 89 N 0.00 0.31 -0.00 4.55 3.57 -1.10 -3.27 116.94 120.99 2qkl h PHE 89 Ca -0.00 -0.13 0.00 0.00 3.53 0.00 0.00 57.97 61.37 2qkl h PHE 89 Cb 0.73 -0.05 0.00 0.00 2.79 0.00 0.00 35.95 39.42 2qkl h PHE 89 CO 0.00 0.82 -0.24 1.28 -2.23 0.00 0.00 178.31 177.94 2qkl n LEU 90 N -4.55 0.60 0.00 0.59 4.32 -0.95 -5.12 117.00 111.88 2qkl n LEU 90 Ca -0.08 -0.02 0.00 0.00 -0.02 0.00 0.00 56.01 55.88 2qkl n LEU 90 Cb 0.43 -0.22 0.00 0.00 -1.62 0.00 0.00 43.42 42.01 2qkl n LEU 90 CO 0.39 0.12 0.00 -2.11 -1.22 0.00 0.00 177.39 174.57