#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dqy s TRP 2 N 0.00 3.40 -0.17 -1.42 0.52 -1.26 -4.24 118.94 115.76 3dqy s TRP 2 Ca 0.00 0.94 -0.05 0.00 0.02 0.00 0.00 56.10 57.01 3dqy s TRP 2 Cb 0.00 -2.78 -0.03 0.00 -1.15 0.00 0.00 33.47 29.51 3dqy s TRP 2 CO 0.00 -0.13 0.01 0.99 0.02 0.00 0.00 176.95 177.84 3dqy s THR 3 N 1.75 4.27 0.16 2.01 2.01 0.14 -4.89 115.64 121.08 3dqy s THR 3 Ca 0.29 -0.22 -0.31 0.00 0.31 0.00 0.00 61.69 61.76 3dqy s THR 3 Cb -0.16 -2.90 -0.10 0.00 0.01 0.00 0.00 72.50 69.35 3dqy s THR 3 CO 0.11 0.47 1.53 -0.47 -0.69 0.00 0.00 174.62 175.57 3dqy s TYR 4 N 0.46 3.10 -0.07 4.92 5.04 -1.26 -0.78 117.35 128.75 3dqy s TYR 4 Ca -0.01 0.69 -0.06 0.00 -2.44 0.00 0.00 57.07 55.26 3dqy s TYR 4 Cb -0.14 -3.88 -0.04 0.00 0.35 0.00 0.00 41.96 38.26 3dqy s TYR 4 CO 0.02 -3.21 -0.14 -0.89 -1.34 0.00 0.00 175.55 169.98 3dqy n ILE 5 N 3.94 0.93 -3.71 3.14 2.08 -0.11 -4.92 119.36 120.70 3dqy n ILE 5 Ca 0.13 0.04 -0.08 0.00 0.56 0.00 0.00 62.75 63.40 3dqy n ILE 5 Cb 0.39 -1.76 -0.02 0.00 -0.75 0.00 0.00 39.64 37.50 3dqy n ILE 5 CO 0.00 0.00 0.00 -1.48 0.56 0.00 0.00 176.55 175.63 3dqy s LEU 6 N -6.94 -0.33 0.09 1.39 0.05 -1.17 -5.03 118.68 106.74 3dqy s LEU 6 Ca -0.14 -0.39 -0.23 0.00 0.05 0.00 0.00 54.13 53.41 3dqy s LEU 6 Cb 0.04 2.59 -0.07 0.00 -2.05 0.00 0.00 46.19 46.70 3dqy s LEU 6 CO 0.19 -1.16 0.70 -0.13 -0.55 0.00 0.00 176.35 175.40 3dqy s ARG 7 N -3.75 4.43 0.32 1.48 0.52 -1.26 -0.51 118.95 120.17 3dqy s ARG 7 Ca 0.08 0.98 0.09 0.00 -0.52 0.00 0.00 55.73 56.36 3dqy s ARG 7 Cb -0.04 -3.29 0.87 0.00 0.52 0.00 0.00 34.95 33.01 3dqy s ARG 7 CO 0.00 0.50 1.74 0.37 0.02 0.00 0.00 175.30 177.93 3dqy h GLN 8 N 4.86 0.59 0.00 3.54 4.15 -0.62 -0.67 115.11 126.96 3dqy h GLN 8 Ca -0.47 -0.04 -0.01 0.00 0.77 0.00 0.00 58.65 58.91 3dqy h GLN 8 Cb 1.21 -0.13 -0.00 0.00 0.21 0.00 0.00 27.48 28.76 3dqy h GLN 8 CO 0.67 0.39 -0.03 0.78 -1.93 0.00 0.00 178.83 178.71 3dqy h GLY 9 N 0.61 0.00 -2.48 2.39 0.00 -1.93 -2.82 103.07 98.84 3dqy h GLY 9 Ca 0.63 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.96 3dqy h GLY 9 CO -0.46 0.00 0.00 2.09 0.00 0.00 0.00 176.54 178.17 3dqy n ASP 10 N -3.25 3.76 -3.39 0.19 5.68 -0.26 -4.59 116.55 114.68 3dqy n ASP 10 Ca -0.02 -2.32 -0.25 0.00 -0.50 0.00 0.00 54.79 51.71 3dqy n ASP 10 Cb 0.19 -0.50 -0.10 0.00 -1.14 0.00 0.00 41.12 39.57 3dqy n ASP 10 CO 0.00 0.00 0.00 -0.22 -1.33 0.00 0.00 177.20 175.65 3dqy s LEU 11 N -1.50 0.75 0.79 -2.12 2.96 -1.06 -5.01 118.68 113.49 3dqy s LEU 11 Ca 0.40 -2.28 -0.12 0.00 -0.22 0.00 0.00 54.13 51.91 3dqy s LEU 11 Cb 0.25 -0.09 0.07 0.00 0.50 0.00 0.00 46.19 46.92 3dqy s LEU 11 CO 0.20 -0.25 1.16 -2.16 -1.32 0.00 0.00 176.35 173.98 3dqy s PRO 12 N 0.86 2.13 0.19 0.98 0.04 -1.26 -4.72 135.00 133.23 3dqy s PRO 12 Ca 0.22 0.21 -0.33 0.00 0.04 0.00 0.00 61.00 61.14 3dqy s PRO 12 Cb -0.13 -1.96 -0.15 0.00 0.04 0.00 0.00 34.50 32.30 3dqy s PRO 12 CO -0.06 -1.50 1.33 -2.30 0.04 0.00 0.00 177.00 174.51 3dqy n PRO 13 N -3.27 1.64 -0.42 0.56 -0.02 -1.26 -2.21 135.00 130.02 3dqy n PRO 13 Ca 0.08 0.59 0.00 0.00 -2.02 0.00 0.00 63.50 62.14 3dqy n PRO 13 Cb 0.60 -2.19 0.00 0.00 -0.02 0.00 0.00 33.50 31.89 3dqy n PRO 13 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3dqy n GLY 14 N 2.27 0.85 3.73 -1.23 0.00 0.68 -4.95 105.19 106.55 3dqy n GLY 14 Ca 0.14 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.94 3dqy n GLY 14 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3dqy s GLU 15 N -0.51 2.61 0.07 1.61 0.41 -0.94 -4.60 118.70 117.35 3dqy s GLU 15 Ca 0.00 -1.23 0.05 0.00 -0.41 0.00 0.00 54.97 53.38 3dqy s GLU 15 Cb 0.00 -2.37 -0.03 0.00 -1.78 0.00 0.00 34.13 29.96 3dqy s GLU 15 CO 0.00 0.38 -0.15 -1.64 -0.49 0.00 0.00 175.26 173.37 3dqy s MET 16 N -3.75 0.85 0.02 1.61 -1.94 -1.26 -2.59 119.30 112.23 3dqy s MET 16 Ca 0.32 -0.95 0.01 0.00 -1.71 0.00 0.00 55.69 53.37 3dqy s MET 16 Cb -0.07 -0.88 -0.01 0.00 2.01 0.00 0.00 34.83 35.88 3dqy s MET 16 CO 0.22 0.20 -0.05 -1.14 -0.01 0.00 0.00 175.02 174.24 3dqy s GLN 17 N -1.69 0.40 -0.05 2.03 2.00 0.01 -4.98 119.66 117.39 3dqy s GLN 17 Ca -0.01 -0.42 -0.10 0.00 -2.00 0.00 0.00 55.36 52.83 3dqy s GLN 17 Cb -0.10 -0.26 -0.05 0.00 0.80 0.00 0.00 33.01 33.40 3dqy s GLN 17 CO 0.02 0.06 0.27 0.50 -0.50 0.00 0.00 175.29 175.64 3dqy s ARG 18 N -0.78 3.65 -0.08 1.67 3.52 -1.26 -0.92 118.95 124.74 3dqy s ARG 18 Ca -0.05 0.08 0.02 0.00 -0.13 0.00 0.00 55.73 55.66 3dqy s ARG 18 Cb -0.06 -3.18 0.01 0.00 -1.56 0.00 0.00 34.95 30.17 3dqy s ARG 18 CO -0.00 0.72 -0.13 -0.47 -0.81 0.00 0.00 175.30 174.61 3dqy s TYR 19 N -1.11 1.64 -1.94 5.12 5.04 0.61 -4.99 117.35 121.72 3dqy s TYR 19 Ca 0.21 -0.66 0.17 0.00 -2.44 0.00 0.00 57.07 54.35 3dqy s TYR 19 Cb -0.14 -1.20 0.23 0.00 0.35 0.00 0.00 41.96 41.20 3dqy s TYR 19 CO 0.10 -0.34 1.14 0.39 -1.34 0.00 0.00 175.55 175.49 3dqy n GLU 20 N 3.96 1.77 -2.45 4.97 1.02 -1.26 -0.78 120.64 127.86 3dqy n GLU 20 Ca -0.21 -1.75 -0.39 0.00 -0.02 0.00 0.00 57.16 54.79 3dqy n GLU 20 Cb 0.52 -1.35 -0.04 0.00 -0.02 0.00 0.00 31.44 30.55 3dqy n GLU 20 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3dqy s GLY 21 N -1.31 2.95 0.00 0.62 0.00 -1.26 -4.74 107.32 103.58 3dqy s GLY 21 Ca 0.24 0.87 0.00 0.00 0.00 0.00 0.00 44.72 45.84 3dqy s GLY 21 CO 0.22 1.42 0.00 0.61 0.00 0.00 0.00 173.10 175.35 3dqy n GLY 22 N 0.86 -2.21 0.06 0.20 0.00 -1.26 -4.53 105.19 98.31 3dqy n GLY 22 Ca 0.01 -1.68 0.13 0.00 0.00 0.00 0.00 46.02 44.48 3dqy n GLY 22 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3dqy n PRO 23 N -0.15 0.12 -3.69 1.61 -0.04 -1.26 -4.71 135.00 126.89 3dqy n PRO 23 Ca 0.00 0.16 -0.26 0.00 -0.04 0.00 0.00 63.50 63.36 3dqy n PRO 23 Cb 0.00 -1.66 -0.17 0.00 -0.04 0.00 0.00 33.50 31.63 3dqy n PRO 23 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 3dqy s GLU 24 N -3.07 0.36 0.45 0.54 2.56 -1.26 -5.13 118.70 113.15 3dqy s GLU 24 Ca 0.11 -0.15 -0.25 0.00 0.00 0.00 0.00 54.97 54.68 3dqy s GLU 24 Cb 0.14 -1.71 -0.08 0.00 2.00 0.00 0.00 34.13 34.48 3dqy s GLU 24 CO 0.51 -0.58 1.42 -2.30 -0.56 0.00 0.00 175.26 173.75 3dqy n PRO 25 N 5.17 2.21 -5.11 4.30 -0.02 -1.26 -4.82 135.00 135.47 3dqy n PRO 25 Ca -0.07 0.79 -0.29 0.00 -2.02 0.00 0.00 63.50 61.90 3dqy n PRO 25 Cb 0.48 -2.61 -0.16 0.00 -0.02 0.00 0.00 33.50 31.20 3dqy n PRO 25 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3dqy s VAL 26 N -1.20 1.89 -0.17 -1.45 1.01 0.04 -0.90 120.40 119.62 3dqy s VAL 26 Ca 0.61 -1.08 -0.07 0.00 0.00 0.00 0.00 61.98 61.44 3dqy s VAL 26 Cb -0.45 -1.58 -0.04 0.00 0.00 0.00 0.00 36.38 34.30 3dqy s VAL 26 CO 0.57 0.48 0.07 -0.32 0.00 0.00 0.00 175.10 175.91 3dqy s MET 27 N -0.69 3.92 -0.04 2.72 1.75 0.46 -0.28 119.30 127.12 3dqy s MET 27 Ca 0.09 -0.31 0.03 0.00 -1.25 0.00 0.00 55.69 54.25 3dqy s MET 27 Cb -0.09 -3.22 -0.03 0.00 2.84 0.00 0.00 34.83 34.33 3dqy s MET 27 CO -0.00 0.34 -0.10 0.08 -0.65 0.00 0.00 175.02 174.68 3dqy s VAL 28 N 0.19 3.39 0.09 10.11 1.01 -0.09 -1.27 120.40 133.83 3dqy s VAL 28 Ca 0.05 -0.67 -0.04 0.00 0.00 0.00 0.00 61.98 61.32 3dqy s VAL 28 Cb -0.12 -2.38 -0.02 0.00 0.00 0.00 0.00 36.38 33.85 3dqy s VAL 28 CO 0.00 0.54 0.09 0.00 0.00 0.00 0.00 175.10 175.74 3dqy s ASN 30 N -2.94 3.98 -0.38 0.00 3.84 -1.07 -1.32 114.94 117.06 3dqy s ASN 30 Ca 0.11 -0.79 -0.04 0.00 0.21 0.00 0.00 52.86 52.35 3dqy s ASN 30 Cb 0.06 -1.61 0.09 0.00 -0.55 0.00 0.00 41.25 39.24 3dqy s ASN 30 CO -0.07 -0.08 0.17 -0.69 -2.79 0.00 0.00 177.10 173.64 3dqy s VAL 31 N 1.31 3.48 -1.56 -5.21 1.01 0.49 -0.23 120.40 119.69 3dqy s VAL 31 Ca 0.01 -1.71 -0.09 0.00 0.00 0.00 0.00 61.98 60.20 3dqy s VAL 31 Cb -0.16 -3.22 0.08 0.00 0.00 0.00 0.00 36.38 33.08 3dqy s VAL 31 CO -0.07 -0.50 0.58 -0.67 0.00 0.00 0.00 175.10 174.45 3dqy n ASP 32 N 4.69 -1.77 0.00 3.32 2.03 -1.26 -1.53 116.55 122.03 3dqy n ASP 32 Ca -0.07 -1.02 0.00 0.00 0.52 0.00 0.00 54.79 54.22 3dqy n ASP 32 Cb 0.42 -2.86 0.00 0.00 -0.72 0.00 0.00 41.12 37.96 3dqy n ASP 32 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 3dqy n GLY 33 N -1.74 0.87 3.51 0.27 0.00 -1.26 -5.04 105.19 101.80 3dqy n GLY 33 Ca -0.12 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.56 3dqy n GLY 33 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3dqy s GLU 34 N -0.55 3.43 -0.04 1.61 2.12 -0.58 -5.11 118.70 119.57 3dqy s GLU 34 Ca 0.00 -0.54 -0.09 0.00 0.36 0.00 0.00 54.97 54.71 3dqy s GLU 34 Cb 0.00 -2.81 -0.05 0.00 0.26 0.00 0.00 34.13 31.53 3dqy s GLU 34 CO 0.00 0.35 0.25 -0.06 -0.54 0.00 0.00 175.26 175.26 3dqy s PHE 35 N 0.06 3.62 0.05 5.30 0.40 -1.26 -0.38 117.98 125.77 3dqy s PHE 35 Ca -0.01 0.65 0.04 0.00 -0.60 0.00 0.00 56.93 57.01 3dqy s PHE 35 Cb -0.14 -2.04 -0.03 0.00 0.51 0.00 0.00 43.02 41.33 3dqy s PHE 35 CO 0.03 0.67 -0.12 -0.06 0.70 0.00 0.00 175.22 176.44 3dqy s PHE 36 N -1.15 1.02 -0.06 0.36 0.40 -0.43 -4.92 117.98 113.20 3dqy s PHE 36 Ca 0.22 -0.44 0.02 0.00 -0.60 0.00 0.00 56.93 56.13 3dqy s PHE 36 Cb -0.14 -0.59 0.01 0.00 0.51 0.00 0.00 43.02 42.82 3dqy s PHE 36 CO 0.11 0.01 -0.12 0.00 0.70 0.00 0.00 175.22 175.91 3dqy s ALA 37 N -1.19 1.26 0.18 5.36 0.00 -1.26 -1.05 121.76 125.06 3dqy s ALA 37 Ca -0.04 -0.43 0.00 0.00 0.00 0.00 0.00 51.96 51.50 3dqy s ALA 37 Cb -0.09 -0.55 -0.04 0.00 0.00 0.00 0.00 23.12 22.43 3dqy s ALA 37 CO 0.01 0.13 0.07 0.14 0.00 0.00 0.00 175.76 176.11 3dqy s VAL 38 N 0.60 0.29 0.38 0.00 -7.23 -0.40 -0.93 120.40 113.12 3dqy s VAL 38 Ca -0.13 -1.97 -0.28 0.00 -1.81 0.00 0.00 61.98 57.79 3dqy s VAL 38 Cb -0.15 -2.29 -0.11 0.00 0.56 0.00 0.00 36.38 34.39 3dqy s VAL 38 CO 0.04 -0.26 1.48 0.00 -0.31 0.00 0.00 175.10 176.05 3dqy s GLN 39 N -4.04 4.10 0.29 4.82 -2.07 -0.29 -0.41 119.66 122.06 3dqy s GLN 39 Ca 0.30 2.56 0.20 0.00 -1.82 0.00 0.00 55.36 56.61 3dqy s GLN 39 Cb 0.07 -2.96 0.12 0.00 -1.09 0.00 0.00 33.01 29.16 3dqy s GLN 39 CO 0.07 -0.54 1.33 0.22 -1.32 0.00 0.00 175.29 175.05 3dqy h ASP 40 N 2.98 0.00 -3.33 12.60 3.58 -1.28 -3.41 116.42 127.56 3dqy h ASP 40 Ca -0.51 0.00 -0.59 0.00 0.42 0.00 0.00 57.03 56.36 3dqy h ASP 40 Cb 1.24 0.00 -0.08 0.00 1.72 0.00 0.00 39.33 42.21 3dqy h ASP 40 CO 0.64 0.22 0.35 -0.89 -2.88 0.00 0.00 179.24 176.68 3dqy s THR 41 N -3.14 4.90 0.54 2.25 2.01 -1.26 -0.18 115.64 120.76 3dqy s THR 41 Ca 0.03 1.52 -0.21 0.00 0.31 0.00 0.00 61.69 63.35 3dqy s THR 41 Cb 0.07 -4.09 -0.07 0.00 0.01 0.00 0.00 72.50 68.42 3dqy s THR 41 CO 0.74 0.02 1.03 0.00 -0.69 0.00 0.00 174.62 175.72 3dqy n THR 43 N -1.25 0.36 0.65 0.00 -2.24 -1.26 -3.80 114.28 106.74 3dqy n THR 43 Ca 0.12 -0.18 0.11 0.00 -2.27 0.00 0.00 64.05 61.83 3dqy n THR 43 Cb 0.45 -0.47 0.07 0.00 -2.10 0.00 0.00 70.33 68.28 3dqy n THR 43 CO 0.00 0.00 0.00 1.57 -0.57 0.00 0.00 175.07 176.07 3dqy n HIS 44 N -1.97 0.27 -3.62 4.78 -0.00 -1.26 -4.89 115.22 108.52 3dqy n HIS 44 Ca 0.06 0.08 0.02 0.00 -0.00 0.00 0.00 57.72 57.88 3dqy n HIS 44 Cb 0.40 -0.43 -0.00 0.00 -0.00 0.00 0.00 29.99 29.96 3dqy n HIS 44 CO 0.00 0.00 0.00 0.20 -0.00 0.00 0.00 176.34 176.54 3dqy s GLY 45 N -3.53 -0.43 -1.08 1.57 0.00 -1.25 -5.07 107.32 97.54 3dqy s GLY 45 Ca 0.05 0.74 -0.19 0.00 0.00 0.00 0.00 44.72 45.32 3dqy s GLY 45 CO 0.78 0.40 1.41 -0.35 0.00 0.00 0.00 173.10 175.33 3dqy s ASP 46 N -3.03 6.69 -0.04 1.64 2.15 -1.26 -4.04 116.67 118.78 3dqy s ASP 46 Ca 0.15 -2.05 -0.12 0.00 0.43 0.00 0.00 52.55 50.96 3dqy s ASP 46 Cb 0.05 -2.50 0.02 0.00 -0.30 0.00 0.00 42.92 40.20 3dqy s ASP 46 CO -0.05 -1.20 0.27 0.86 -0.17 0.00 0.00 175.17 174.88 3dqy s TRP 47 N 3.66 -0.18 -0.24 -5.34 -0.11 -1.26 -5.02 118.94 110.45 3dqy s TRP 47 Ca 0.43 0.35 -0.18 0.00 1.22 0.00 0.00 56.10 57.92 3dqy s TRP 47 Cb -0.01 0.07 -0.03 0.00 -1.50 0.00 0.00 33.47 32.00 3dqy s TRP 47 CO -0.05 -0.29 0.51 0.00 -4.62 0.00 0.00 176.95 172.50 3dqy s ALA 48 N -0.86 3.58 0.41 5.86 0.00 -1.26 -1.03 121.76 128.45 3dqy s ALA 48 Ca -0.09 -0.54 0.07 0.00 0.00 0.00 0.00 51.96 51.39 3dqy s ALA 48 Cb -0.05 -2.86 0.85 0.00 0.00 0.00 0.00 23.12 21.06 3dqy s ALA 48 CO 0.02 -0.64 2.04 -0.07 0.00 0.00 0.00 175.76 177.11 3dqy h LEU 49 N 8.51 0.44 -1.48 0.00 3.38 -0.91 -1.67 115.31 123.58 3dqy h LEU 49 Ca -0.30 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.64 3dqy h LEU 49 Cb 1.14 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.78 3dqy h LEU 49 CO 0.72 0.35 0.00 0.77 0.09 0.00 0.00 178.44 180.37 3dqy h SER 50 N 0.51 0.00 0.03 -0.43 4.64 -1.93 -0.07 113.55 116.30 3dqy h SER 50 Ca 0.13 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.45 3dqy h SER 50 Cb -0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 3dqy h SER 50 CO -0.02 0.00 -0.01 0.47 -0.87 0.00 0.00 176.83 176.40 3dqy n ASP 51 N -2.46 0.47 0.00 4.97 8.00 -0.63 -4.86 116.55 122.05 3dqy n ASP 51 Ca -0.01 -1.11 0.00 0.00 0.71 0.00 0.00 54.79 54.38 3dqy n ASP 51 Cb 0.12 -0.01 0.00 0.00 -0.02 0.00 0.00 41.12 41.21 3dqy n ASP 51 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3dqy n GLY 52 N 1.07 2.51 3.04 0.44 0.00 -0.04 -4.86 105.19 107.36 3dqy n GLY 52 Ca 0.22 -1.76 -0.25 0.00 0.00 0.00 0.00 46.02 44.23 3dqy n GLY 52 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3dqy s TYR 53 N 4.34 1.48 -0.25 1.61 1.51 -1.03 -4.98 117.35 120.04 3dqy s TYR 53 Ca 0.00 -0.52 -0.10 0.00 -1.01 0.00 0.00 57.07 55.45 3dqy s TYR 53 Cb 0.00 -1.07 -0.04 0.00 -0.11 0.00 0.00 41.96 40.74 3dqy s TYR 53 CO 0.00 -0.25 0.14 -1.17 -1.11 0.00 0.00 175.55 173.16 3dqy s LEU 54 N 0.52 3.92 -0.38 -1.29 2.96 -1.26 -0.44 118.68 122.72 3dqy s LEU 54 Ca -0.12 0.01 0.03 0.00 -0.22 0.00 0.00 54.13 53.83 3dqy s LEU 54 Cb -0.15 -2.06 0.11 0.00 0.50 0.00 0.00 46.19 44.60 3dqy s LEU 54 CO 0.03 0.03 0.13 -0.62 -1.32 0.00 0.00 176.35 174.60 3dqy s ASP 55 N 1.27 4.37 1.74 3.68 2.15 0.06 -4.96 116.67 124.97 3dqy s ASP 55 Ca 0.06 -2.27 0.00 0.00 0.43 0.00 0.00 52.55 50.78 3dqy s ASP 55 Cb -0.14 -1.38 0.00 0.00 -0.30 0.00 0.00 42.92 41.09 3dqy s ASP 55 CO 0.06 -0.34 0.00 0.61 -0.17 0.00 0.00 175.17 175.32 3dqy n GLY 56 N 4.07 3.73 1.41 2.66 0.00 -1.26 -1.77 105.19 114.03 3dqy n GLY 56 Ca 0.03 -0.03 0.08 0.00 0.00 0.00 0.00 46.02 46.10 3dqy n GLY 56 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3dqy n ASP 57 N 8.64 4.75 -4.26 1.61 5.68 -1.26 -4.84 116.55 126.88 3dqy n ASP 57 Ca 0.00 -2.81 -0.33 0.00 -0.50 0.00 0.00 54.79 51.15 3dqy n ASP 57 Cb 0.00 -0.59 -0.15 0.00 -1.14 0.00 0.00 41.12 39.24 3dqy n ASP 57 CO 0.00 0.00 0.00 -0.63 -1.33 0.00 0.00 177.20 175.24 3dqy s ILE 58 N -2.50 2.61 -0.15 2.12 -1.09 -0.73 -1.16 121.20 120.29 3dqy s ILE 58 Ca 0.48 -0.79 -0.09 0.00 -2.23 0.00 0.00 60.65 58.02 3dqy s ILE 58 Cb 0.36 -2.09 -0.05 0.00 -1.58 0.00 0.00 42.46 39.10 3dqy s ILE 58 CO 0.15 0.52 0.16 0.54 -1.23 0.00 0.00 174.94 175.08 3dqy s VAL 59 N 0.81 5.43 -0.19 2.92 0.11 -0.06 -0.76 120.40 128.65 3dqy s VAL 59 Ca -0.06 0.25 -0.07 0.00 -2.93 0.00 0.00 61.98 59.17 3dqy s VAL 59 Cb -0.15 -3.46 -0.04 0.00 -1.53 0.00 0.00 36.38 31.20 3dqy s VAL 59 CO -0.00 0.52 0.06 -0.70 -3.33 0.00 0.00 175.10 171.65 3dqy s GLU 60 N -0.29 3.91 -0.14 1.54 2.12 0.42 -1.22 118.70 125.03 3dqy s GLU 60 Ca 0.12 -0.37 -0.29 0.00 0.36 0.00 0.00 54.97 54.79 3dqy s GLU 60 Cb -0.12 -3.23 -0.01 0.00 0.26 0.00 0.00 34.13 31.03 3dqy s GLU 60 CO 0.02 0.18 1.12 0.00 -0.54 0.00 0.00 175.26 176.04 3dqy n THR 62 N 4.96 0.00 -0.07 0.00 -2.24 -1.26 -0.38 114.28 115.28 3dqy n THR 62 Ca 0.11 -0.06 -0.14 0.00 -2.27 0.00 0.00 64.05 61.70 3dqy n THR 62 Cb 0.46 -0.27 -0.12 0.00 -2.10 0.00 0.00 70.33 68.31 3dqy n THR 62 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 3dqy h LEU 63 N 0.54 0.00 -2.13 3.22 5.85 -1.95 -3.41 115.31 117.43 3dqy h LEU 63 Ca 0.00 -0.91 0.00 0.00 0.84 0.00 0.00 57.88 57.81 3dqy h LEU 63 Cb 0.12 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.15 3dqy h LEU 63 CO 0.00 1.01 -0.01 1.41 -0.34 0.00 0.00 178.44 180.51 3dqy n HIS 64 N -4.60 0.00 -1.19 1.25 8.25 -1.25 -5.02 115.22 112.65 3dqy n HIS 64 Ca -0.11 -0.29 -0.07 0.00 -0.26 0.00 0.00 57.72 56.99 3dqy n HIS 64 Cb 0.47 -0.03 -0.03 0.00 1.12 0.00 0.00 29.99 31.52 3dqy n HIS 64 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 3dqy n PHE 65 N -0.30 0.00 -0.96 4.41 0.99 0.48 -4.48 117.46 117.61 3dqy n PHE 65 Ca 0.00 0.00 -0.32 0.00 -0.00 0.00 0.00 57.45 57.13 3dqy n PHE 65 Cb 0.37 -1.45 0.14 0.00 -1.00 0.00 0.00 39.48 37.54 3dqy n PHE 65 CO 0.00 0.00 0.00 0.20 -0.00 0.00 0.00 176.76 176.96 3dqy s GLY 66 N -2.85 1.97 0.02 1.37 0.00 -1.25 -4.70 107.32 101.89 3dqy s GLY 66 Ca 0.00 0.74 -0.00 0.00 0.00 0.00 0.00 44.72 45.45 3dqy s GLY 66 CO 0.00 1.15 -0.02 0.54 0.00 0.00 0.00 173.10 174.77 3dqy s LYS 67 N -4.35 0.34 0.00 2.90 1.02 -0.87 -0.35 119.74 118.43 3dqy s LYS 67 Ca 0.70 -0.65 0.00 0.00 0.02 0.00 0.00 55.97 56.04 3dqy s LYS 67 Cb -0.26 0.12 0.00 0.00 -0.52 0.00 0.00 37.83 37.17 3dqy s LYS 67 CO 0.53 -0.06 0.00 1.19 -0.92 0.00 0.00 175.35 176.10 3dqy n PHE 68 N 1.48 0.00 0.00 3.18 3.01 -0.36 -0.18 117.46 124.59 3dqy n PHE 68 Ca -0.23 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.23 3dqy n PHE 68 Cb 0.55 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.02 3dqy n PHE 68 CO 0.00 0.00 0.00 1.33 1.01 0.00 0.00 176.76 179.10 3dqy n VAL 70 N 0.00 0.00 0.12 -4.37 0.24 -0.31 -0.88 118.33 113.13 3dqy n VAL 70 Ca 0.00 -0.05 -0.23 0.00 -2.04 0.00 0.00 64.34 62.01 3dqy n VAL 70 Cb 0.00 0.54 -0.15 0.00 -1.47 0.00 0.00 33.84 32.75 3dqy n VAL 70 CO 0.00 0.00 0.00 -0.09 -2.14 0.00 0.00 176.83 174.60 3dqy h ARG 71 N 0.00 0.48 0.00 7.34 2.43 -1.97 -3.41 114.38 119.25 3dqy h ARG 71 Ca 0.00 -0.80 0.00 0.00 -0.81 0.00 0.00 59.98 58.37 3dqy h ARG 71 Cb 0.00 0.30 0.00 0.00 -0.42 0.00 0.00 29.97 29.85 3dqy h ARG 71 CO 0.00 1.38 -0.61 0.25 -1.51 0.00 0.00 179.97 179.48 3dqy n THR 72 N -3.85 0.00 -0.93 0.20 -2.24 -1.26 -5.00 114.28 101.20 3dqy n THR 72 Ca -0.16 -0.29 0.00 0.00 -2.27 0.00 0.00 64.05 61.34 3dqy n THR 72 Cb 1.01 0.78 0.00 0.00 -2.10 0.00 0.00 70.33 70.02 3dqy n THR 72 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3dqy n GLY 73 N 1.50 0.80 3.77 3.38 0.00 -1.26 -4.27 105.19 109.11 3dqy n GLY 73 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 3dqy n GLY 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dqy s LYS 74 N -0.17 3.82 0.21 1.61 1.02 -1.26 -1.06 119.74 123.90 3dqy s LYS 74 Ca 0.00 1.73 -0.31 0.00 0.02 0.00 0.00 55.97 57.41 3dqy s LYS 74 Cb 0.00 -2.42 -0.10 0.00 -0.52 0.00 0.00 37.83 34.79 3dqy s LYS 74 CO 0.00 -0.49 1.48 0.08 -0.92 0.00 0.00 175.35 175.50 3dqy s VAL 75 N -1.57 2.72 -0.03 3.17 1.01 -1.26 -4.42 120.40 120.02 3dqy s VAL 75 Ca 0.63 0.56 0.08 0.00 0.00 0.00 0.00 61.98 63.25 3dqy s VAL 75 Cb -0.27 -3.36 -0.13 0.00 0.00 0.00 0.00 36.38 32.62 3dqy s VAL 75 CO 0.33 0.07 0.15 0.29 0.00 0.00 0.00 175.10 175.94 3dqy n LYS 76 N 3.06 0.85 -3.72 2.72 4.76 0.75 -4.94 118.16 121.64 3dqy n LYS 76 Ca 0.10 -0.06 -0.13 0.00 -2.87 0.00 0.00 58.31 55.34 3dqy n LYS 76 Cb 0.40 -1.20 -0.10 0.00 -1.84 0.00 0.00 35.03 32.29 3dqy n LYS 76 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3dqy s ALA 77 N -2.50 -1.11 0.85 7.82 0.00 -1.01 -4.88 121.76 120.93 3dqy s ALA 77 Ca -0.03 1.27 -0.11 0.00 0.00 0.00 0.00 51.96 53.08 3dqy s ALA 77 Cb 0.05 -0.74 0.11 0.00 0.00 0.00 0.00 23.12 22.54 3dqy s ALA 77 CO 0.35 -0.21 1.14 -0.51 0.00 0.00 0.00 175.76 176.53 3dqy s LEU 78 N 0.24 2.97 0.00 0.00 1.43 -1.26 -2.05 118.68 120.01 3dqy s LEU 78 Ca -0.00 2.12 0.20 0.00 -1.03 0.00 0.00 54.13 55.42 3dqy s LEU 78 Cb -0.03 -4.56 1.06 0.00 0.03 0.00 0.00 46.19 42.69 3dqy s LEU 78 CO 0.01 -2.70 1.70 -0.81 0.23 0.00 0.00 176.35 174.78 3dqy n PRO 79 N -3.82 1.16 -1.68 1.29 -0.04 -1.26 -3.97 135.00 126.68 3dqy n PRO 79 Ca 0.11 -0.25 -0.44 0.00 -0.04 0.00 0.00 63.50 62.89 3dqy n PRO 79 Cb 0.52 -1.32 -0.02 0.00 -0.04 0.00 0.00 33.50 32.63 3dqy n PRO 79 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3dqy n ALA 80 N -0.55 1.29 0.00 0.55 0.00 -1.20 -4.89 120.51 115.72 3dqy n ALA 80 Ca 0.15 0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.99 3dqy n ALA 80 Cb 0.13 -2.29 0.00 0.00 0.00 0.00 0.00 19.45 17.28 3dqy n ALA 80 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3dqy s LYS 82 N -1.95 2.86 0.78 0.00 1.02 -1.26 -4.93 119.74 116.27 3dqy s LYS 82 Ca 0.00 -0.53 -0.11 0.00 0.02 0.00 0.00 55.97 55.36 3dqy s LYS 82 Cb 0.00 -2.71 0.06 0.00 -0.52 0.00 0.00 37.83 34.66 3dqy s LYS 82 CO 0.00 0.66 1.09 -1.25 -0.92 0.00 0.00 175.35 174.93 3dqy s PRO 83 N -1.24 2.17 0.16 -1.68 0.04 -1.26 -4.70 135.00 128.49 3dqy s PRO 83 Ca 0.17 1.08 0.02 0.00 0.04 0.00 0.00 61.00 62.31 3dqy s PRO 83 Cb -0.11 -1.89 -0.04 0.00 0.04 0.00 0.00 34.50 32.50 3dqy s PRO 83 CO 0.06 -1.68 0.30 0.96 0.04 0.00 0.00 177.00 176.68 3dqy s ILE 84 N -2.93 5.31 0.44 0.56 -4.36 -0.23 -4.93 121.20 115.06 3dqy s ILE 84 Ca 0.61 -0.64 -0.23 0.00 -0.26 0.00 0.00 60.65 60.13 3dqy s ILE 84 Cb -0.17 -3.74 -0.08 0.00 1.25 0.00 0.00 42.46 39.72 3dqy s ILE 84 CO 0.56 -0.10 1.13 -0.54 0.24 0.00 0.00 174.94 176.23 3dqy s LYS 85 N -3.25 3.89 -0.07 0.37 1.02 -1.26 -4.39 119.74 116.05 3dqy s LYS 85 Ca 0.35 1.71 0.00 0.00 0.02 0.00 0.00 55.97 58.05 3dqy s LYS 85 Cb -0.11 -2.46 -0.03 0.00 -0.52 0.00 0.00 37.83 34.71 3dqy s LYS 85 CO 0.29 -0.42 -0.05 0.08 -0.92 0.00 0.00 175.35 174.32 3dqy s VAL 86 N -1.57 3.83 0.01 3.17 1.01 -0.04 -1.13 120.40 125.69 3dqy s VAL 86 Ca 0.61 -0.43 0.07 0.00 0.00 0.00 0.00 61.98 62.23 3dqy s VAL 86 Cb -0.27 -2.58 -0.03 0.00 0.00 0.00 0.00 36.38 33.51 3dqy s VAL 86 CO 0.33 0.60 -0.20 -0.36 0.00 0.00 0.00 175.10 175.48 3dqy s PHE 87 N -0.83 2.52 0.43 5.22 0.40 -0.11 -1.11 117.98 124.51 3dqy s PHE 87 Ca 0.13 -0.28 -0.25 0.00 -0.60 0.00 0.00 56.93 55.92 3dqy s PHE 87 Cb -0.11 -1.49 -0.08 0.00 0.51 0.00 0.00 43.02 41.85 3dqy s PHE 87 CO 0.02 0.18 1.35 -2.14 0.70 0.00 0.00 175.22 175.32 3dqy s PRO 88 N -1.15 3.80 -0.01 0.24 0.02 -1.26 -4.18 135.00 132.46 3dqy s PRO 88 Ca 0.13 2.24 0.01 0.00 0.02 0.00 0.00 61.00 63.40 3dqy s PRO 88 Cb -0.10 -2.67 0.00 0.00 0.02 0.00 0.00 34.50 31.75 3dqy s PRO 88 CO 0.03 -0.66 -0.02 -1.50 -0.33 0.00 0.00 177.00 174.52 3dqy s ILE 89 N -1.26 0.22 -0.04 2.83 2.07 -1.26 -1.73 121.20 122.03 3dqy s ILE 89 Ca 0.60 -0.08 0.02 0.00 -1.41 0.00 0.00 60.65 59.78 3dqy s ILE 89 Cb -0.40 -0.22 0.01 0.00 0.13 0.00 0.00 42.46 41.99 3dqy s ILE 89 CO 0.51 0.08 -0.09 -0.75 -1.91 0.00 0.00 174.94 172.78 3dqy s LYS 90 N 0.18 1.16 -0.27 3.50 2.20 0.04 -5.00 119.74 121.55 3dqy s LYS 90 Ca -0.01 -0.29 -0.06 0.00 -0.36 0.00 0.00 55.97 55.25 3dqy s LYS 90 Cb -0.04 -1.05 0.00 0.00 -1.51 0.00 0.00 37.83 35.24 3dqy s LYS 90 CO -0.00 0.03 0.05 0.08 -0.36 0.00 0.00 175.35 175.15 3dqy s VAL 91 N 0.54 3.83 -0.10 4.02 1.01 -1.26 -0.46 120.40 127.97 3dqy s VAL 91 Ca -0.09 -0.63 0.01 0.00 0.00 0.00 0.00 61.98 61.27 3dqy s VAL 91 Cb -0.13 -2.92 0.02 0.00 0.00 0.00 0.00 36.38 33.36 3dqy s VAL 91 CO 0.01 0.17 -0.11 -1.83 0.00 0.00 0.00 175.10 173.35 3dqy s GLU 92 N 1.50 1.75 7.97 2.72 -1.05 -0.57 -4.96 118.70 126.05 3dqy s GLU 92 Ca 0.03 -0.37 0.00 0.00 -0.15 0.00 0.00 54.97 54.48 3dqy s GLU 92 Cb -0.16 -1.62 0.00 0.00 -0.44 0.00 0.00 34.13 31.91 3dqy s GLU 92 CO 0.01 -0.14 0.00 0.41 0.95 0.00 0.00 175.26 176.49 3dqy n GLY 93 N 4.47 4.07 0.76 -3.83 0.00 -1.26 -1.90 105.19 107.49 3dqy n GLY 93 Ca -0.17 0.06 0.03 0.00 0.00 0.00 0.00 46.02 45.94 3dqy n GLY 93 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3dqy n ASP 94 N 8.31 2.00 -4.24 1.61 5.68 -1.26 -5.00 116.55 123.66 3dqy n ASP 94 Ca 0.00 -3.82 -0.31 0.00 -0.50 0.00 0.00 54.79 50.16 3dqy n ASP 94 Cb 0.00 -0.56 -0.16 0.00 -1.14 0.00 0.00 41.12 39.26 3dqy n ASP 94 CO 0.00 0.00 0.00 -1.61 -1.33 0.00 0.00 177.20 174.26 3dqy s GLU 95 N -3.22 2.48 -0.26 0.11 2.02 -0.80 0.15 118.70 119.18 3dqy s GLU 95 Ca 0.40 -0.85 -0.10 0.00 0.02 0.00 0.00 54.97 54.44 3dqy s GLU 95 Cb 0.38 -2.07 -0.05 0.00 0.10 0.00 0.00 34.13 32.49 3dqy s GLU 95 CO -0.04 0.33 0.17 0.08 0.02 0.00 0.00 175.26 175.81 3dqy s VAL 96 N -0.06 5.24 0.07 2.63 1.01 0.34 -1.51 120.40 128.12 3dqy s VAL 96 Ca -0.06 0.14 0.08 0.00 0.00 0.00 0.00 61.98 62.15 3dqy s VAL 96 Cb -0.14 -3.47 -0.03 0.00 0.00 0.00 0.00 36.38 32.74 3dqy s VAL 96 CO 0.04 0.30 -0.19 -1.00 0.00 0.00 0.00 175.10 174.24 3dqy s HIS 97 N 1.46 2.52 0.01 5.22 3.76 0.39 -0.93 115.29 127.71 3dqy s HIS 97 Ca 0.07 -0.28 0.05 0.00 -0.15 0.00 0.00 55.06 54.75 3dqy s HIS 97 Cb -0.15 -1.40 -0.01 0.00 1.11 0.00 0.00 32.58 32.12 3dqy s HIS 97 CO 0.08 0.29 -0.14 0.08 -0.85 0.00 0.00 174.74 174.20 3dqy s VAL 98 N -1.00 1.13 -0.66 -0.90 1.01 0.04 -0.78 120.40 119.25 3dqy s VAL 98 Ca 0.15 -0.75 -0.20 0.00 0.00 0.00 0.00 61.98 61.18 3dqy s VAL 98 Cb -0.10 -0.97 0.10 0.00 0.00 0.00 0.00 36.38 35.40 3dqy s VAL 98 CO 0.07 0.21 0.84 -0.62 0.00 0.00 0.00 175.10 175.60 3dqy s ASP 99 N -0.62 6.24 0.35 3.32 -1.08 -0.70 -0.68 116.67 123.49 3dqy s ASP 99 Ca 0.04 -1.38 0.27 0.00 -0.52 0.00 0.00 52.55 50.96 3dqy s ASP 99 Cb -0.06 -2.35 1.15 0.00 -1.46 0.00 0.00 42.92 40.20 3dqy s ASP 99 CO 0.00 -1.21 1.80 -0.07 0.52 0.00 0.00 175.17 176.21 3dqy h LEU 100 N 10.43 0.00 -1.58 -1.34 3.38 -1.89 -2.74 115.31 121.57 3dqy h LEU 100 Ca -0.24 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.73 3dqy h LEU 100 Cb 1.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.82 3dqy h LEU 100 CO 1.12 0.00 0.00 -0.67 0.09 0.00 0.00 178.44 178.98 3dqy n ASP 101 N -2.48 2.38 -1.42 -0.43 2.03 -1.26 -4.22 116.55 111.15 3dqy n ASP 101 Ca 0.01 -1.83 -0.02 0.00 0.52 0.00 0.00 54.79 53.47 3dqy n ASP 101 Cb 0.22 -0.16 0.10 0.00 -0.72 0.00 0.00 41.12 40.57 3dqy n ASP 101 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 3dqy n ASN 102 N 0.79 2.23 -4.73 1.67 3.02 -1.03 -5.04 115.26 112.17 3dqy n ASN 102 Ca 0.17 -3.17 -0.42 0.00 -0.03 0.00 0.00 54.58 51.14 3dqy n ASN 102 Cb 0.44 -0.43 -0.03 0.00 -0.61 0.00 0.00 39.78 39.16 3dqy n ASN 102 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 3dqy s GLY 103 N -3.10 2.28 -0.00 7.41 0.00 -1.26 -4.39 107.32 108.26 3dqy s GLY 103 Ca 0.38 1.10 -0.10 0.00 0.00 0.00 0.00 44.72 46.11 3dqy s GLY 103 CO -0.07 2.17 0.20 -0.54 0.00 0.00 0.00 173.10 174.87 3dqy s GLU 104 N 0.38 0.56 0.11 2.90 2.02 -0.27 -4.91 118.70 119.50 3dqy s GLU 104 Ca 0.60 -0.35 -0.30 0.00 0.02 0.00 0.00 54.97 54.94 3dqy s GLU 104 Cb -0.36 0.24 -0.06 0.00 0.10 0.00 0.00 34.13 34.04 3dqy s GLU 104 CO 0.35 -0.14 1.12 -0.51 0.02 0.00 0.00 175.26 176.09 3dqy s LEU 105 N -1.42 4.43 0.00 1.80 1.43 -1.26 -0.86 118.68 122.81 3dqy s LEU 105 Ca -0.14 2.01 0.07 0.00 -1.03 0.00 0.00 54.13 55.04 3dqy s LEU 105 Cb -0.06 -3.59 0.06 0.00 0.03 0.00 0.00 46.19 42.62 3dqy s LEU 105 CO 0.02 -0.31 0.73 0.29 0.23 0.00 0.00 176.35 177.31