#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqs s GLU 779 N 0.00 4.42 0.08 1.43 -1.05 -1.10 -4.76 118.70 117.71 1pqs s GLU 779 Ca 0.00 1.67 -0.22 0.00 -0.15 0.00 0.00 54.97 56.26 1pqs s GLU 779 Cb 0.00 -3.46 -0.06 0.00 -0.44 0.00 0.00 34.13 30.17 1pqs s GLU 779 CO 0.00 -0.31 0.68 -1.50 0.95 0.00 0.00 175.26 175.08 1pqs s ILE 780 N 1.58 4.67 0.04 1.83 1.10 -1.26 -1.57 121.20 127.59 1pqs s ILE 780 Ca 0.56 1.45 0.06 0.00 -0.51 0.00 0.00 60.65 62.21 1pqs s ILE 780 Cb -0.26 -4.02 -0.02 0.00 0.15 0.00 0.00 42.46 38.31 1pqs s ILE 780 CO 0.26 0.47 -0.17 0.12 -2.11 0.00 0.00 174.94 173.51 1pqs s PHE 781 N -0.68 1.45 -0.08 3.50 5.36 0.90 -4.94 117.98 123.48 1pqs s PHE 781 Ca 0.33 -0.36 0.02 0.00 -0.96 0.00 0.00 56.93 55.96 1pqs s PHE 781 Cb -0.20 -0.86 0.01 0.00 -0.34 0.00 0.00 43.02 41.63 1pqs s PHE 781 CO 0.21 0.06 -0.13 0.99 -1.46 0.00 0.00 175.22 174.89 1pqs s THR 782 N -0.83 1.24 -0.06 0.12 2.01 -1.26 0.65 115.64 117.51 1pqs s THR 782 Ca 0.04 -0.52 -0.15 0.00 0.31 0.00 0.00 61.69 61.36 1pqs s THR 782 Cb -0.08 -1.14 0.03 0.00 0.01 0.00 0.00 72.50 71.32 1pqs s THR 782 CO 0.01 0.38 0.36 -0.22 -0.69 0.00 0.00 174.62 174.46 1pqs s LEU 783 N 0.80 0.66 -0.12 4.42 2.96 0.41 -4.99 118.68 122.81 1pqs s LEU 783 Ca -0.12 0.34 0.01 0.00 -0.22 0.00 0.00 54.13 54.14 1pqs s LEU 783 Cb -0.15 1.36 0.02 0.00 0.50 0.00 0.00 46.19 47.92 1pqs s LEU 783 CO 0.02 -0.36 -0.13 -0.76 -1.32 0.00 0.00 176.35 173.80 1pqs s LEU 784 N -0.85 1.61 -1.11 -0.68 1.02 -1.26 -0.92 118.68 116.49 1pqs s LEU 784 Ca -0.09 -0.43 -0.23 0.00 0.02 0.00 0.00 54.13 53.40 1pqs s LEU 784 Cb -0.04 -1.07 -0.06 0.00 0.02 0.00 0.00 46.19 45.03 1pqs s LEU 784 CO 0.03 -0.04 1.91 -0.69 0.02 0.00 0.00 176.35 177.59 1pqs s VAL 785 N 1.30 3.57 -0.00 -1.59 1.01 -1.20 -4.80 120.40 118.69 1pqs s VAL 785 Ca -0.00 -0.83 -0.24 0.00 0.00 0.00 0.00 61.98 60.91 1pqs s VAL 785 Cb -0.14 -4.47 -0.13 0.00 0.00 0.00 0.00 36.38 31.64 1pqs s VAL 785 CO -0.06 -1.08 0.99 -0.33 0.00 0.00 0.00 175.10 174.62 1pqs h GLU 786 N 10.01 -0.77 -0.81 2.72 4.39 -1.96 -3.35 114.58 124.80 1pqs h GLU 786 Ca 0.20 0.05 -0.46 0.00 0.34 0.00 0.00 59.36 59.50 1pqs h GLU 786 Cb 0.95 0.18 -0.26 0.00 -0.10 0.00 0.00 28.75 29.52 1pqs h GLU 786 CO 1.24 -0.49 0.42 0.36 -1.16 0.00 0.00 179.01 179.38 1pqs n LYS 787 N -5.31 2.27 -3.51 2.33 2.85 -1.26 -4.96 118.16 110.57 1pqs n LYS 787 Ca -0.10 -3.16 -0.15 0.00 -1.05 0.00 0.00 58.31 53.84 1pqs n LYS 787 Cb 0.33 -2.10 0.00 0.00 -0.65 0.00 0.00 35.03 32.60 1pqs n LYS 787 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 177.40 177.63 1pqs n VAL 788 N -1.09 -5.98 -1.70 0.58 0.31 -1.26 -4.84 118.33 104.36 1pqs n VAL 788 Ca 0.53 -0.09 -0.43 0.00 -0.01 0.00 0.00 64.34 64.34 1pqs n VAL 788 Cb 1.31 -4.48 -0.01 0.00 -0.91 0.00 0.00 33.84 29.75 1pqs n VAL 788 CO 0.00 0.00 0.00 0.79 -1.32 0.00 0.00 176.83 176.30 1pqs n TRP 789 N -2.26 2.29 -1.26 3.52 8.01 -1.26 -4.89 117.44 121.60 1pqs n TRP 789 Ca -0.20 0.54 -0.23 0.00 -1.31 0.00 0.00 57.50 56.30 1pqs n TRP 789 Cb 0.62 -2.42 -0.02 0.00 -2.01 0.00 0.00 31.31 27.48 1pqs n TRP 789 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.69 174.97 1pqs n ASN 790 N 0.89 6.50 0.00 -0.99 4.05 -1.26 -4.80 115.26 119.64 1pqs n ASN 790 Ca 0.05 -3.16 0.00 0.00 0.45 0.00 0.00 54.58 51.92 1pqs n ASN 790 Cb 0.36 -1.16 0.00 0.00 1.23 0.00 0.00 39.78 40.21 1pqs n ASN 790 CO 0.00 0.00 0.00 0.33 -3.05 0.00 0.00 177.26 174.54 1pqs n PHE 791 N 0.64 0.00 -0.30 1.20 7.35 -1.26 -4.38 117.46 120.72 1pqs n PHE 791 Ca 0.42 0.00 -0.05 0.00 -0.76 0.00 0.00 57.45 57.07 1pqs n PHE 791 Cb 0.57 0.00 0.07 0.00 0.35 0.00 0.00 39.48 40.47 1pqs n PHE 791 CO 0.00 0.00 0.00 0.22 -0.76 0.00 0.00 176.76 176.22 1pqs h ASP 792 N 0.00 0.99 -0.63 -2.13 1.82 -1.99 0.49 116.42 114.98 1pqs h ASP 792 Ca 0.00 -0.08 -0.08 0.00 -0.39 0.00 0.00 57.03 56.48 1pqs h ASP 792 Cb 0.00 -0.25 -0.02 0.00 0.68 0.00 0.00 39.33 39.73 1pqs h ASP 792 CO 0.00 0.79 0.08 0.44 -1.61 0.00 0.00 179.24 178.94 1pqs h ASP 793 N 1.12 1.01 -0.33 2.28 5.19 -1.90 0.15 116.42 123.94 1pqs h ASP 793 Ca 0.29 -0.27 -0.02 0.00 -0.62 0.00 0.00 57.03 56.40 1pqs h ASP 793 Cb -0.00 -0.27 -0.01 0.00 0.18 0.00 0.00 39.33 39.22 1pqs h ASP 793 CO -0.05 1.03 0.11 0.25 -3.12 0.00 0.00 179.24 177.47 1pqs h LEU 794 N 0.96 0.46 -0.40 1.55 5.85 -1.62 0.51 115.31 122.61 1pqs h LEU 794 Ca 0.19 -0.19 -0.02 0.00 0.84 0.00 0.00 57.88 58.70 1pqs h LEU 794 Cb 0.46 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.35 1pqs h LEU 794 CO 0.02 0.53 0.18 0.40 -0.34 0.00 0.00 178.44 179.23 1pqs h ILE 795 N 0.37 1.18 -0.55 4.05 1.08 0.20 -0.23 117.51 123.62 1pqs h ILE 795 Ca 0.11 -0.53 0.05 0.00 -0.39 0.00 0.00 64.86 64.10 1pqs h ILE 795 Cb 0.22 0.79 -0.05 0.00 -3.07 0.00 0.00 36.82 34.71 1pqs h ILE 795 CO -0.01 0.20 0.28 0.24 -0.69 0.00 0.00 178.15 178.17 1pqs h MET 796 N 0.50 0.52 -0.38 2.37 2.86 -0.47 0.39 114.93 120.73 1pqs h MET 796 Ca 0.14 -0.03 -0.02 0.00 -2.06 0.00 0.00 59.70 57.73 1pqs h MET 796 Cb 0.14 -0.12 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 1pqs h MET 796 CO -0.02 0.34 0.18 0.00 1.06 0.00 0.00 176.91 178.48 1pqs h ALA 797 N 1.30 0.49 0.07 6.32 0.00 -0.57 -1.51 119.26 125.36 1pqs h ALA 797 Ca 0.25 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1pqs h ALA 797 Cb 0.16 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1pqs h ALA 797 CO -0.17 0.06 -0.06 0.82 0.00 0.00 0.00 179.25 179.89 1pqs h ILE 798 N 0.47 0.86 -0.04 0.00 2.04 -0.33 0.23 117.51 120.75 1pqs h ILE 798 Ca 0.13 0.00 0.03 0.00 1.00 0.00 0.00 64.86 66.02 1pqs h ILE 798 Cb 0.13 0.86 -0.04 0.00 -0.74 0.00 0.00 36.82 37.03 1pqs h ILE 798 CO -0.02 0.00 -0.21 0.78 0.00 0.00 0.00 178.15 178.71 1pqs h ASN 799 N -0.14 -0.63 -0.44 1.72 -0.26 -0.04 0.19 115.58 115.98 1pqs h ASN 799 Ca 0.00 0.09 -0.10 0.00 -0.56 0.00 0.00 56.30 55.74 1pqs h ASN 799 Cb 0.13 0.27 -0.01 0.00 -1.06 0.00 0.00 38.32 37.65 1pqs h ASN 799 CO -0.01 -0.27 -0.10 0.77 -1.06 0.00 0.00 177.43 176.76 1pqs h SER 800 N -0.31 0.85 -0.26 5.81 4.64 -1.21 -2.10 113.55 120.96 1pqs h SER 800 Ca 0.07 -0.36 -0.07 0.00 -0.47 0.00 0.00 61.79 60.97 1pqs h SER 800 Cb 0.41 -0.23 -0.01 0.00 -0.31 0.00 0.00 62.40 62.26 1pqs h SER 800 CO -0.22 1.01 -0.09 0.50 -0.87 0.00 0.00 176.83 177.15 1pqs h LYS 801 N 0.68 0.52 -0.71 4.77 1.63 -0.71 -3.07 116.57 119.67 1pqs h LYS 801 Ca 0.11 -0.21 -0.07 0.00 -0.85 0.00 0.00 60.65 59.63 1pqs h LYS 801 Cb 0.63 -0.02 -0.03 0.00 -0.60 0.00 0.00 32.23 32.21 1pqs h LYS 801 CO 0.04 0.76 0.17 0.82 -3.45 0.00 0.00 179.45 177.79 1pqs h ILE 802 N 0.25 1.26 0.00 2.00 2.04 -0.64 -3.42 117.51 119.00 1pqs h ILE 802 Ca 0.06 -0.98 0.00 0.00 1.00 0.00 0.00 64.86 64.94 1pqs h ILE 802 Cb 0.58 0.54 0.00 0.00 -0.74 0.00 0.00 36.82 37.20 1pqs h ILE 802 CO 0.03 0.38 0.00 -1.54 0.00 0.00 0.00 178.15 177.02 1pqs n SER 803 N -4.23 0.00 0.00 1.72 3.41 -0.79 -5.01 113.62 108.72 1pqs n SER 803 Ca 0.05 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.66 1pqs n SER 803 Cb 0.26 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.21 1pqs n SER 803 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 1pqs n ASN 804 N 0.00 0.00 0.00 4.04 0.23 -1.17 -4.97 115.26 113.39 1pqs n ASN 804 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1pqs n ASN 804 Cb 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 1pqs n ASN 804 CO 0.00 0.00 0.00 1.07 -0.93 0.00 0.00 177.26 177.40 1pqs n THR 805 N -0.25 0.00 -0.08 5.53 5.66 -1.26 -5.05 114.28 118.82 1pqs n THR 805 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1pqs n THR 805 Cb 0.00 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 68.78 1pqs n THR 805 CO 0.00 0.00 0.00 1.41 -3.05 0.00 0.00 175.07 173.43 1pqs n HIS 806 N -1.25 0.00 -3.17 1.09 8.25 -1.26 -5.03 115.22 113.85 1pqs n HIS 806 Ca 0.00 0.00 -0.19 0.00 -0.26 0.00 0.00 57.72 57.27 1pqs n HIS 806 Cb 0.00 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.08 1pqs n HIS 806 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1pqs n ASN 807 N 0.00 1.13 -0.47 0.41 0.23 -1.26 -4.94 115.26 110.36 1pqs n ASN 807 Ca 0.00 -3.06 0.39 0.00 -0.53 0.00 0.00 54.58 51.37 1pqs n ASN 807 Cb 0.00 -0.61 0.69 0.00 -2.08 0.00 0.00 39.78 37.78 1pqs n ASN 807 CO 0.00 0.00 0.00 0.78 -0.93 0.00 0.00 177.26 177.11 1pqs h ASN 808 N 3.00 0.17 -2.80 0.53 -0.26 -1.95 -3.34 115.58 110.93 1pqs h ASN 808 Ca 0.10 0.07 0.01 0.00 -0.56 0.00 0.00 56.30 55.93 1pqs h ASN 808 Cb 0.93 0.06 -0.22 0.00 -1.06 0.00 0.00 38.32 38.04 1pqs h ASN 808 CO 0.53 -0.08 -0.06 0.54 -1.06 0.00 0.00 177.43 177.30 1pqs s ASN 809 N -4.57 -0.92 0.04 5.81 6.03 -1.26 -5.00 114.94 115.07 1pqs s ASN 809 Ca -0.07 1.45 0.13 0.00 -1.03 0.00 0.00 52.86 53.35 1pqs s ASN 809 Cb 0.27 1.52 -0.17 0.00 -3.03 0.00 0.00 41.25 39.84 1pqs s ASN 809 CO 0.83 -0.23 0.87 -0.29 -2.03 0.00 0.00 177.10 176.26 1pqs h ILE 810 N 5.31 0.88 -3.65 0.54 6.09 -1.94 -3.42 117.51 121.32 1pqs h ILE 810 Ca -0.28 -2.57 -0.67 0.00 -1.37 0.00 0.00 64.86 59.97 1pqs h ILE 810 Cb 1.19 2.37 -0.35 0.00 0.47 0.00 0.00 36.82 40.51 1pqs h ILE 810 CO 0.16 0.50 -0.78 -0.44 -3.07 0.00 0.00 178.15 174.52 1pqs s SER 811 N -6.13 4.32 -0.88 2.19 0.01 -1.26 -4.88 113.70 107.07 1pqs s SER 811 Ca -0.02 -1.15 -0.13 0.00 1.31 0.00 0.00 55.95 55.96 1pqs s SER 811 Cb 0.08 -1.60 -0.09 0.00 0.21 0.00 0.00 66.02 64.63 1pqs s SER 811 CO 0.81 -0.16 2.04 -2.65 0.41 0.00 0.00 173.24 173.70 1pqs n PRO 812 N 4.55 1.89 0.00 12.44 -0.02 -1.26 -4.25 135.00 148.34 1pqs n PRO 812 Ca -0.15 -1.67 0.00 0.00 -2.02 0.00 0.00 63.50 59.66 1pqs n PRO 812 Cb 0.45 -2.68 0.00 0.00 -0.02 0.00 0.00 33.50 31.25 1pqs n PRO 812 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 1pqs n ILE 813 N 4.97 0.00 0.00 4.25 2.08 -1.26 -4.04 119.36 125.36 1pqs n ILE 813 Ca 0.47 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.78 1pqs n ILE 813 Cb 0.25 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 39.14 1pqs n ILE 813 CO 0.00 0.00 0.00 0.35 0.56 0.00 0.00 176.55 177.46 1pqs n THR 814 N -0.57 0.00 -1.24 1.39 -2.24 -1.26 -4.76 114.28 105.60 1pqs n THR 814 Ca 0.00 0.00 -0.24 0.00 -2.27 0.00 0.00 64.05 61.54 1pqs n THR 814 Cb 0.00 0.00 -0.10 0.00 -2.10 0.00 0.00 70.33 68.13 1pqs n THR 814 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1pqs n LYS 815 N -0.05 2.77 -2.86 -0.78 4.76 -1.26 -4.78 118.16 115.96 1pqs n LYS 815 Ca 0.00 -1.73 -0.36 0.00 -2.87 0.00 0.00 58.31 53.35 1pqs n LYS 815 Cb 0.00 -2.31 -0.06 0.00 -1.84 0.00 0.00 35.03 30.82 1pqs n LYS 815 CO 0.00 0.00 0.00 0.96 -1.37 0.00 0.00 177.40 176.99 1pqs s ILE 816 N 0.75 4.33 0.04 -0.18 -4.36 -1.26 -4.31 121.20 116.21 1pqs s ILE 816 Ca 0.66 1.63 0.06 0.00 -0.26 0.00 0.00 60.65 62.74 1pqs s ILE 816 Cb 0.28 -3.89 -0.02 0.00 1.25 0.00 0.00 42.46 40.07 1pqs s ILE 816 CO -0.05 0.05 -0.18 -0.75 0.24 0.00 0.00 174.94 174.25 1pqs s LYS 817 N -2.29 1.22 0.05 0.37 2.20 -0.92 -2.97 119.74 117.41 1pqs s LYS 817 Ca 0.51 -0.85 0.06 0.00 -0.36 0.00 0.00 55.97 55.33 1pqs s LYS 817 Cb -0.16 -1.29 -0.02 0.00 -1.51 0.00 0.00 37.83 34.84 1pqs s LYS 817 CO 0.21 0.33 -0.18 1.52 -0.36 0.00 0.00 175.35 176.87 1pqs s TYR 818 N -0.79 1.57 0.04 4.03 -0.85 0.35 0.39 117.35 122.10 1pqs s TYR 818 Ca 0.05 -0.37 0.05 0.00 -0.52 0.00 0.00 57.07 56.28 1pqs s TYR 818 Cb -0.08 -0.93 -0.02 0.00 0.38 0.00 0.00 41.96 41.31 1pqs s TYR 818 CO 0.01 0.08 -0.14 -1.14 -1.52 0.00 0.00 175.55 172.85 1pqs s GLN 819 N -1.24 0.92 -0.03 -3.49 0.74 0.20 0.15 119.66 116.90 1pqs s GLN 819 Ca 0.05 -0.75 0.05 0.00 0.05 0.00 0.00 55.36 54.76 1pqs s GLN 819 Cb -0.09 -0.92 -0.01 0.00 1.10 0.00 0.00 33.01 33.10 1pqs s GLN 819 CO 0.02 0.23 -0.18 0.16 -0.55 0.00 0.00 175.29 174.97 1pqs s ASP 820 N -1.13 2.18 -1.50 6.67 1.47 -0.81 -0.46 116.67 123.09 1pqs s ASP 820 Ca 0.01 -0.35 0.00 0.00 1.18 0.00 0.00 52.55 53.39 1pqs s ASP 820 Cb -0.08 -0.49 0.00 0.00 -0.34 0.00 0.00 42.92 42.02 1pqs s ASP 820 CO 0.01 0.18 0.00 1.21 0.68 0.00 0.00 175.17 177.25 1pqs n GLU 821 N 2.97 -1.61 -3.88 2.11 4.07 -0.89 -1.52 120.64 121.89 1pqs n GLU 821 Ca -0.17 0.84 -0.27 0.00 -0.06 0.00 0.00 57.16 57.51 1pqs n GLU 821 Cb 0.53 -5.26 0.01 0.00 -0.06 0.00 0.00 31.44 26.67 1pqs n GLU 821 CO 0.00 0.00 0.00 -3.47 -0.06 0.00 0.00 177.13 173.60 1pqs n ASP 822 N -1.19 -2.33 0.00 4.31 2.03 -1.26 -4.82 116.55 113.30 1pqs n ASP 822 Ca -0.16 -0.87 0.00 0.00 0.52 0.00 0.00 54.79 54.28 1pqs n ASP 822 Cb 0.56 -3.65 0.00 0.00 -0.72 0.00 0.00 41.12 37.31 1pqs n ASP 822 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1pqs n GLY 823 N -1.69 0.03 3.20 0.27 0.00 -0.57 -5.13 105.19 101.30 1pqs n GLY 823 Ca -0.16 -0.02 -0.21 0.00 0.00 0.00 0.00 46.02 45.63 1pqs n GLY 823 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1pqs s ASP 824 N -1.70 1.99 -0.05 1.61 2.15 -1.14 -4.99 116.67 114.55 1pqs s ASP 824 Ca 0.00 -0.56 0.05 0.00 0.43 0.00 0.00 52.55 52.46 1pqs s ASP 824 Cb 0.00 -0.11 -0.00 0.00 -0.30 0.00 0.00 42.92 42.50 1pqs s ASP 824 CO 0.00 0.03 -0.19 -0.36 -0.17 0.00 0.00 175.17 174.48 1pqs s PHE 825 N -1.03 1.91 0.00 -5.34 0.08 -1.26 -1.92 117.98 110.42 1pqs s PHE 825 Ca 0.03 -0.57 -0.04 0.00 0.12 0.00 0.00 56.93 56.47 1pqs s PHE 825 Cb -0.09 -1.28 -0.00 0.00 -0.57 0.00 0.00 43.02 41.07 1pqs s PHE 825 CO 0.02 -0.19 0.07 0.08 -0.10 0.00 0.00 175.22 175.10 1pqs s VAL 826 N 0.02 0.07 -0.05 -0.44 1.01 0.12 -4.99 120.40 116.15 1pqs s VAL 826 Ca -0.05 -0.60 0.05 0.00 0.00 0.00 0.00 61.98 61.38 1pqs s VAL 826 Cb -0.12 -0.30 -0.00 0.00 0.00 0.00 0.00 36.38 35.96 1pqs s VAL 826 CO 0.03 -0.33 -0.19 0.54 0.00 0.00 0.00 175.10 175.15 1pqs s VAL 827 N -1.05 1.56 0.40 2.92 0.11 -1.26 0.13 120.40 123.20 1pqs s VAL 827 Ca -0.11 -0.79 0.04 0.00 -2.93 0.00 0.00 61.98 58.18 1pqs s VAL 827 Cb -0.07 -1.33 -0.03 0.00 -1.53 0.00 0.00 36.38 33.42 1pqs s VAL 827 CO 0.00 0.44 0.11 -1.48 -3.33 0.00 0.00 175.10 170.85 1pqs s LEU 828 N 0.00 2.02 0.00 2.54 0.05 -1.16 -4.97 118.68 117.16 1pqs s LEU 828 Ca -0.04 -1.62 0.00 0.00 0.05 0.00 0.00 54.13 52.52 1pqs s LEU 828 Cb -0.12 -0.16 0.00 0.00 -2.05 0.00 0.00 46.19 43.86 1pqs s LEU 828 CO 0.03 -0.87 0.00 0.61 -0.55 0.00 0.00 176.35 175.56 1pqs n GLY 829 N -0.88 0.14 0.00 -3.48 0.00 -1.26 -4.42 105.19 95.30 1pqs n GLY 829 Ca -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.89 1pqs n GLY 829 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1pqs n SER 830 N -0.88 0.00 0.00 1.61 7.64 -1.26 -5.07 113.62 115.66 1pqs n SER 830 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1pqs n SER 830 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1pqs n SER 830 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1pqs n ASP 831 N -0.45 0.00 -0.17 6.43 2.03 -1.26 -5.00 116.55 118.13 1pqs n ASP 831 Ca 0.00 0.00 -0.02 0.00 0.52 0.00 0.00 54.79 55.29 1pqs n ASP 831 Cb 0.00 0.27 0.06 0.00 -0.72 0.00 0.00 41.12 40.73 1pqs n ASP 831 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 1pqs h GLU 832 N 0.00 0.06 -0.63 -0.67 4.81 -1.98 0.26 114.58 116.43 1pqs h GLU 832 Ca 0.00 -0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 1pqs h GLU 832 Cb 0.00 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.34 1pqs h GLU 832 CO 0.00 0.04 0.34 0.22 -0.73 0.00 0.00 179.01 178.88 1pqs h ASP 833 N 0.06 0.77 -0.42 1.04 1.82 -1.94 -0.36 116.42 117.39 1pqs h ASP 833 Ca 0.27 -0.06 -0.12 0.00 -0.39 0.00 0.00 57.03 56.73 1pqs h ASP 833 Cb 0.42 -0.20 -0.01 0.00 0.68 0.00 0.00 39.33 40.22 1pqs h ASP 833 CO -0.50 0.62 -0.21 -0.25 -1.61 0.00 0.00 179.24 177.29 1pqs h TRP 834 N 0.87 1.03 0.02 0.28 -0.00 -1.58 -1.42 115.95 115.16 1pqs h TRP 834 Ca 0.22 -0.26 0.03 0.00 -0.00 0.00 0.00 58.89 58.88 1pqs h TRP 834 Cb 0.03 -0.24 -0.04 0.00 -0.00 0.00 0.00 29.16 28.91 1pqs h TRP 834 CO 0.01 1.04 -0.22 -0.91 -0.00 0.00 0.00 178.44 178.36 1pqs h ASN 835 N 0.71 -0.64 -0.42 2.65 -0.26 0.82 0.82 115.58 119.26 1pqs h ASN 835 Ca 0.09 0.09 -0.05 0.00 -0.56 0.00 0.00 56.30 55.87 1pqs h ASN 835 Cb 0.78 0.26 -0.02 0.00 -1.06 0.00 0.00 38.32 38.28 1pqs h ASN 835 CO 0.06 -0.29 0.10 -0.37 -1.06 0.00 0.00 177.43 175.88 1pqs h VAL 836 N -0.36 1.21 0.07 2.81 -1.51 -1.12 -0.86 116.25 116.49 1pqs h VAL 836 Ca 0.05 -0.78 0.01 0.00 -1.23 0.00 0.00 66.70 64.75 1pqs h VAL 836 Cb 0.43 0.73 -0.02 0.00 -2.13 0.00 0.00 31.29 30.30 1pqs h VAL 836 CO -0.19 0.29 -0.14 0.00 -1.23 0.00 0.00 177.57 176.30 1pqs h ALA 837 N 1.40 -0.22 -0.40 5.19 0.00 -0.43 0.45 119.26 125.23 1pqs h ALA 837 Ca 0.16 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.10 1pqs h ALA 837 Cb 0.29 0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.27 1pqs h ALA 837 CO 0.00 -0.66 0.15 0.87 0.00 0.00 0.00 179.25 179.62 1pqs h LYS 838 N -0.27 0.31 -0.42 0.00 1.57 -0.45 -0.36 116.57 116.95 1pqs h LYS 838 Ca 0.03 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.81 1pqs h LYS 838 Cb 0.30 -0.07 -0.03 0.00 0.08 0.00 0.00 32.23 32.51 1pqs h LYS 838 CO -0.09 0.21 0.24 0.93 -0.57 0.00 0.00 179.45 180.17 1pqs h GLU 839 N 0.32 0.47 -0.12 3.15 4.39 -0.75 -0.61 114.58 121.43 1pqs h GLU 839 Ca 0.18 -0.03 0.05 0.00 0.34 0.00 0.00 59.36 59.90 1pqs h GLU 839 Cb 0.15 -0.11 -0.06 0.00 -0.10 0.00 0.00 28.75 28.64 1pqs h GLU 839 CO -0.18 0.31 -0.24 1.98 -1.16 0.00 0.00 179.01 179.73 1pqs h MET 840 N 0.49 -0.29 0.74 2.33 1.85 0.46 0.12 114.93 120.62 1pqs h MET 840 Ca 0.17 0.02 -0.03 0.00 -0.61 0.00 0.00 59.70 59.24 1pqs h MET 840 Cb 0.02 0.07 0.00 0.00 0.43 0.00 0.00 31.60 32.12 1pqs h MET 840 CO -0.08 -0.20 -0.37 -0.07 -0.40 0.00 0.00 176.91 175.79 1pqs h LEU 841 N -0.30 -0.90 0.05 3.39 3.38 -0.72 -1.25 115.31 118.95 1pqs h LEU 841 Ca 0.10 0.04 -0.00 0.00 0.09 0.00 0.00 57.88 58.10 1pqs h LEU 841 Cb 0.45 0.24 0.00 0.00 0.09 0.00 0.00 40.66 41.44 1pqs h LEU 841 CO -0.30 -0.62 -0.02 0.00 0.09 0.00 0.00 178.44 177.59 1pqs h ALA 842 N -0.76 -0.06 0.05 1.53 0.00 -0.99 -0.54 119.26 118.48 1pqs h ALA 842 Ca -0.10 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 54.76 1pqs h ALA 842 Cb 0.79 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.61 1pqs h ALA 842 CO 0.15 -0.50 -0.03 0.93 0.00 0.00 0.00 179.25 179.81 1pqs h GLU 843 N -0.14 -0.07 0.45 0.00 5.08 -0.82 -3.36 114.58 115.72 1pqs h GLU 843 Ca -0.01 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1pqs h GLU 843 Cb 0.12 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.39 1pqs h GLU 843 CO 0.01 0.34 -0.22 -0.91 -1.00 0.00 0.00 179.01 177.24 1pqs h ASN 844 N -0.50 -0.51 0.00 1.42 2.35 -1.27 -3.48 115.58 113.58 1pqs h ASN 844 Ca -0.01 -0.07 0.00 0.00 -0.55 0.00 0.00 56.30 55.67 1pqs h ASN 844 Cb 0.45 0.13 0.00 0.00 0.05 0.00 0.00 38.32 38.95 1pqs h ASN 844 CO 0.01 -0.10 0.00 -0.46 -1.65 0.00 0.00 177.43 175.23 1pqs n ASN 845 N -5.20 0.00 -4.52 5.81 0.23 -0.30 -5.08 115.26 106.20 1pqs n ASN 845 Ca -0.09 0.00 -0.31 0.00 -0.53 0.00 0.00 54.58 53.65 1pqs n ASN 845 Cb 0.29 0.00 0.19 0.00 -2.08 0.00 0.00 39.78 38.18 1pqs n ASN 845 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 1pqs n GLU 846 N 0.00 -1.26 0.00 -3.83 4.71 -0.69 -4.87 120.64 114.71 1pqs n GLU 846 Ca 0.00 -0.32 0.00 0.00 -0.01 0.00 0.00 57.16 56.83 1pqs n GLU 846 Cb 0.00 -2.15 0.00 0.00 -1.01 0.00 0.00 31.44 28.28 1pqs n GLU 846 CO 0.00 0.00 0.00 1.17 0.09 0.00 0.00 177.13 178.39 1pqs n LYS 847 N -3.87 0.00 -1.70 3.49 4.81 -1.26 -4.01 118.16 115.62 1pqs n LYS 847 Ca 0.07 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.09 1pqs n LYS 847 Cb 0.54 0.00 -0.03 0.00 0.02 0.00 0.00 35.03 35.56 1pqs n LYS 847 CO 0.00 0.00 0.00 0.12 1.17 0.00 0.00 177.40 178.69 1pqs s PHE 848 N -0.58 1.95 -0.01 5.64 5.36 -1.26 -3.22 117.98 125.86 1pqs s PHE 848 Ca 0.00 -0.13 0.04 0.00 -0.96 0.00 0.00 56.93 55.88 1pqs s PHE 848 Cb 0.00 -4.20 -0.01 0.00 -0.34 0.00 0.00 43.02 38.47 1pqs s PHE 848 CO 0.00 -5.06 -0.14 -1.17 -1.46 0.00 0.00 175.22 167.39 1pqs s LEU 849 N 3.11 2.04 0.04 6.12 2.96 -0.10 -2.10 118.68 130.75 1pqs s LEU 849 Ca 0.83 -0.27 0.05 0.00 -0.22 0.00 0.00 54.13 54.52 1pqs s LEU 849 Cb -0.46 -0.72 -0.02 0.00 0.50 0.00 0.00 46.19 45.49 1pqs s LEU 849 CO 0.38 0.16 -0.16 0.20 -1.32 0.00 0.00 176.35 175.61 1pqs s ASN 850 N -0.39 1.86 -0.11 3.68 -0.87 0.39 -0.45 114.94 119.06 1pqs s ASN 850 Ca 0.05 -0.49 0.01 0.00 -1.57 0.00 0.00 52.86 50.87 1pqs s ASN 850 Cb -0.06 -0.12 0.02 0.00 -0.02 0.00 0.00 41.25 41.07 1pqs s ASN 850 CO -0.00 0.05 -0.14 -0.63 -2.57 0.00 0.00 177.10 173.81 1pqs s ILE 851 N -0.88 1.40 -0.35 0.60 -1.09 0.21 0.61 121.20 121.70 1pqs s ILE 851 Ca 0.03 -0.57 -0.12 0.00 -2.23 0.00 0.00 60.65 57.75 1pqs s ILE 851 Cb -0.08 -1.29 -0.01 0.00 -1.58 0.00 0.00 42.46 39.49 1pqs s ILE 851 CO 0.02 0.42 0.23 -0.60 -1.23 0.00 0.00 174.94 173.78 1pqs s ARG 852 N 1.09 3.36 -1.26 2.79 3.52 0.16 -0.07 118.95 128.54 1pqs s ARG 852 Ca -0.05 -0.73 -0.09 0.00 -0.13 0.00 0.00 55.73 54.73 1pqs s ARG 852 Cb -0.14 -3.78 0.18 0.00 -1.56 0.00 0.00 34.95 29.64 1pqs s ARG 852 CO -0.03 -0.49 1.86 1.28 -0.81 0.00 0.00 175.30 177.11 1pqs n LEU 853 N 5.08 6.68 0.00 -0.88 7.99 -0.61 -2.15 117.00 133.11 1pqs n LEU 853 Ca -0.13 -4.70 0.11 0.00 -0.01 0.00 0.00 56.01 51.28 1pqs n LEU 853 Cb 0.49 -1.46 0.66 0.00 -0.11 0.00 0.00 43.42 43.01 1pqs n LEU 853 CO 0.37 1.43 0.85 0.00 -1.51 0.00 0.00 177.39 178.52