#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 4.10 -0.12 1.43 0.41 -1.19 -4.93 118.70 118.40 1pqs s GLU 779 Ca 0.00 1.93 -0.04 0.00 -0.41 0.00 0.00 54.97 56.45 1pqs s GLU 779 Cb 0.00 -3.94 -0.03 0.00 -1.78 0.00 0.00 34.13 28.38 1pqs s GLU 779 CO 0.00 -0.92 0.02 -1.50 -0.49 0.00 0.00 175.26 172.37 1pqs s ILE 780 N 4.17 4.44 0.05 -1.63 1.10 -1.26 -1.79 121.20 126.27 1pqs s ILE 780 Ca 0.68 -0.19 0.05 0.00 -0.51 0.00 0.00 60.65 60.69 1pqs s ILE 780 Cb -0.28 -2.91 -0.02 0.00 0.15 0.00 0.00 42.46 39.39 1pqs s ILE 780 CO 0.26 0.56 -0.15 0.12 -2.11 0.00 0.00 174.94 173.61 1pqs s PHE 781 N -0.47 1.34 -0.05 3.50 5.36 -0.02 -4.96 117.98 122.69 1pqs s PHE 781 Ca 0.09 -0.37 0.04 0.00 -0.96 0.00 0.00 56.93 55.72 1pqs s PHE 781 Cb -0.12 -0.79 0.00 0.00 -0.34 0.00 0.00 43.02 41.77 1pqs s PHE 781 CO 0.02 0.06 -0.17 0.95 -1.46 0.00 0.00 175.22 174.62 1pqs s THR 782 N -0.91 1.44 -0.06 0.12 -4.23 -1.26 0.27 115.64 111.00 1pqs s THR 782 Ca 0.02 -0.70 -0.14 0.00 -1.18 0.00 0.00 61.69 59.69 1pqs s THR 782 Cb -0.08 -1.25 0.03 0.00 1.34 0.00 0.00 72.50 72.54 1pqs s THR 782 CO 0.02 0.42 0.34 -0.22 -0.54 0.00 0.00 174.62 174.63 1pqs s LEU 783 N 0.20 0.72 -0.11 4.79 1.98 0.11 -4.96 118.68 121.40 1pqs s LEU 783 Ca -0.08 0.36 0.00 0.00 -2.89 0.00 0.00 54.13 51.53 1pqs s LEU 783 Cb -0.13 1.29 0.02 0.00 0.66 0.00 0.00 46.19 48.03 1pqs s LEU 783 CO 0.03 -0.32 -0.10 -0.22 -1.89 0.00 0.00 176.35 173.85 1pqs s LEU 784 N -0.70 1.37 -0.13 -0.68 0.20 -1.26 -0.72 118.68 116.75 1pqs s LEU 784 Ca -0.08 -0.34 -0.29 0.00 0.69 0.00 0.00 54.13 54.10 1pqs s LEU 784 Cb -0.04 -0.92 -0.03 0.00 -0.43 0.00 0.00 46.19 44.77 1pqs s LEU 784 CO 0.03 -0.08 1.47 0.68 -0.29 0.00 0.00 176.35 178.16 1pqs s VAL 785 N 1.50 3.91 -0.09 1.68 -7.23 -1.26 -4.92 120.40 113.99 1pqs s VAL 785 Ca 0.02 1.09 -0.26 0.00 -1.81 0.00 0.00 61.98 61.01 1pqs s VAL 785 Cb -0.13 -3.74 -0.25 0.00 0.56 0.00 0.00 36.38 32.81 1pqs s VAL 785 CO -0.07 -0.14 0.92 -0.33 -0.31 0.00 0.00 175.10 175.17 1pqs h GLU 786 N 9.14 0.09 -1.14 4.82 4.39 -1.98 -3.42 114.58 126.47 1pqs h GLU 786 Ca -0.33 -0.12 -0.37 0.00 0.34 0.00 0.00 59.36 58.88 1pqs h GLU 786 Cb 1.14 0.04 -0.33 0.00 -0.10 0.00 0.00 28.75 29.50 1pqs h GLU 786 CO 0.97 0.94 -0.98 0.36 -1.16 0.00 0.00 179.01 179.14 1pqs n LYS 787 N -4.55 1.06 0.00 2.33 2.85 -1.26 -5.01 118.16 113.58 1pqs n LYS 787 Ca -0.10 -2.93 0.00 0.00 -1.05 0.00 0.00 58.31 54.23 1pqs n LYS 787 Cb 0.50 -1.26 0.00 0.00 -0.65 0.00 0.00 35.03 33.62 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 0.08 0.00 -1.18 0.58 0.31 -1.26 -4.79 118.33 112.07 1pqs n VAL 788 Ca 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.47 1pqs n VAL 788 Cb 0.74 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.67 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 0.00 -2.58 -0.31 3.52 8.01 -1.26 -4.72 117.44 120.10 1pqs n TRP 789 Ca 0.00 1.47 0.00 0.00 -1.31 0.00 0.00 57.50 57.66 1pqs n TRP 789 Cb 0.00 -2.80 0.00 0.00 -2.01 0.00 0.00 31.31 26.50 1pqs n TRP 789 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 177.69 176.95 1pqs n ASN 790 N 0.61 4.81 0.00 -0.99 6.94 -1.26 -4.78 115.26 120.58 1pqs n ASN 790 Ca 0.00 -2.28 0.00 0.00 -0.02 0.00 0.00 54.58 52.28 1pqs n ASN 790 Cb 0.00 -1.00 0.00 0.00 -2.36 0.00 0.00 39.78 36.42 1pqs n ASN 790 CO 0.00 0.00 0.00 0.33 -1.03 0.00 0.00 177.26 176.56 1pqs n PHE 791 N 1.41 0.00 -0.31 -2.53 7.35 -1.26 -4.47 117.46 117.66 1pqs n PHE 791 Ca 0.00 0.00 -0.05 0.00 -0.76 0.00 0.00 57.45 56.64 1pqs n PHE 791 Cb 0.47 0.00 0.07 0.00 0.35 0.00 0.00 39.48 40.38 1pqs n PHE 791 CO 0.00 0.00 0.00 -0.44 -0.76 0.00 0.00 176.76 175.56 1pqs h ASP 792 N 0.00 1.07 -0.50 -2.13 5.19 -1.98 0.52 116.42 118.59 1pqs h ASP 792 Ca 0.00 -0.12 -0.07 0.00 -0.62 0.00 0.00 57.03 56.22 1pqs h ASP 792 Cb 0.00 -0.27 -0.02 0.00 0.18 0.00 0.00 39.33 39.21 1pqs h ASP 792 CO 0.00 0.89 0.06 0.44 -3.12 0.00 0.00 179.24 177.51 1pqs h ASP 793 N 1.17 0.85 -0.03 6.45 5.19 -1.90 0.22 116.42 128.37 1pqs h ASP 793 Ca 0.29 -0.19 -0.01 0.00 -0.62 0.00 0.00 57.03 56.50 1pqs h ASP 793 Cb 0.09 -0.23 -0.00 0.00 0.18 0.00 0.00 39.33 39.37 1pqs h ASP 793 CO -0.04 0.88 -0.00 0.25 -3.12 0.00 0.00 179.24 177.21 1pqs h LEU 794 N 0.84 0.06 -0.97 1.55 5.85 -1.62 -0.65 115.31 120.38 1pqs h LEU 794 Ca 0.17 -0.32 -0.07 0.00 0.84 0.00 0.00 57.88 58.50 1pqs h LEU 794 Cb 0.41 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.41 1pqs h LEU 794 CO 0.01 0.37 0.01 -0.29 -0.34 0.00 0.00 178.44 178.20 1pqs h ILE 795 N -0.25 1.24 -0.52 4.05 6.09 0.27 -0.33 117.51 128.06 1pqs h ILE 795 Ca 0.01 -0.96 -0.05 0.00 -1.37 0.00 0.00 64.86 62.49 1pqs h ILE 795 Cb 0.34 0.86 -0.02 0.00 0.47 0.00 0.00 36.82 38.47 1pqs h ILE 795 CO 0.00 0.34 0.14 0.24 -3.07 0.00 0.00 178.15 175.80 1pqs h MET 796 N 0.72 0.81 -0.53 2.19 2.86 -0.52 -0.35 114.93 120.12 1pqs h MET 796 Ca 0.14 -0.19 -0.01 0.00 -2.06 0.00 0.00 59.70 57.58 1pqs h MET 796 Cb 0.42 -0.11 -0.02 0.00 0.06 0.00 0.00 31.60 31.94 1pqs h MET 796 CO 0.02 0.77 0.28 0.00 1.06 0.00 0.00 176.91 179.04 1pqs h ALA 797 N 1.01 0.68 0.28 6.32 0.00 -0.57 0.30 119.26 127.28 1pqs h ALA 797 Ca 0.16 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1pqs h ALA 797 Cb 0.31 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1pqs h ALA 797 CO -0.00 0.21 -0.18 0.82 0.00 0.00 0.00 179.25 180.09 1pqs h ILE 798 N 0.70 0.61 -0.53 0.00 2.04 -0.81 -1.05 117.51 118.47 1pqs h ILE 798 Ca 0.18 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 66.01 1pqs h ILE 798 Cb 0.07 0.61 -0.03 0.00 -0.74 0.00 0.00 36.82 36.73 1pqs h ILE 798 CO -0.03 0.00 0.18 0.78 0.00 0.00 0.00 178.15 179.09 1pqs h ASN 799 N -0.45 0.72 -0.22 1.72 2.35 -0.86 -0.54 115.58 118.30 1pqs h ASN 799 Ca -0.02 -0.10 -0.01 0.00 -0.55 0.00 0.00 56.30 55.62 1pqs h ASN 799 Cb 0.38 -0.19 -0.01 0.00 0.05 0.00 0.00 38.32 38.56 1pqs h ASN 799 CO 0.02 0.67 0.10 -1.28 -1.65 0.00 0.00 177.43 175.29 1pqs h SER 800 N 0.77 0.29 -0.28 5.81 0.87 -0.07 -3.17 113.55 117.77 1pqs h SER 800 Ca 0.18 -0.14 -0.09 0.00 -1.23 0.00 0.00 61.79 60.52 1pqs h SER 800 Cb 0.20 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 62.08 1pqs h SER 800 CO -0.01 0.35 -0.16 0.11 -0.53 0.00 0.00 176.83 176.58 1pqs h LYS 801 N 0.21 0.60 -6.84 2.24 1.57 -0.91 -3.43 116.57 110.01 1pqs h LYS 801 Ca 0.07 -0.27 -0.51 0.00 -1.87 0.00 0.00 60.65 58.07 1pqs h LYS 801 Cb 0.14 -0.01 0.03 0.00 0.08 0.00 0.00 32.23 32.47 1pqs h LYS 801 CO -0.01 0.85 0.52 0.42 -0.57 0.00 0.00 179.45 180.67 1pqs s ILE 802 N -4.54 3.24 -0.16 1.86 1.01 -0.24 -4.93 121.20 117.44 1pqs s ILE 802 Ca -0.13 1.23 0.06 0.00 0.00 0.00 0.00 60.65 61.81 1pqs s ILE 802 Cb 0.08 -3.77 0.19 0.00 0.01 0.00 0.00 42.46 38.97 1pqs s ILE 802 CO 0.80 0.28 1.26 -0.24 0.00 0.00 0.00 174.94 177.03 1pqs n SER 803 N 0.96 -1.21 -2.39 3.58 2.88 -1.26 -4.79 113.62 111.39 1pqs n SER 803 Ca -0.00 -2.10 -0.03 0.00 -1.33 0.00 0.00 58.87 55.40 1pqs n SER 803 Cb 0.44 0.48 0.04 0.00 -0.75 0.00 0.00 64.21 64.42 1pqs n SER 803 CO 0.00 0.00 0.00 -0.46 -1.23 0.00 0.00 175.04 173.35 1pqs n ASN 804 N -0.72 -1.08 -0.14 -3.46 6.94 -1.22 -4.67 115.26 110.90 1pqs n ASN 804 Ca -0.23 -1.77 -0.08 0.00 -0.02 0.00 0.00 54.58 52.48 1pqs n ASN 804 Cb 0.78 0.70 0.00 0.00 -2.36 0.00 0.00 39.78 38.91 1pqs n ASN 804 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1pqs h THR 805 N 1.31 1.16 0.00 5.53 1.03 -1.92 -3.40 112.91 116.62 1pqs h THR 805 Ca -0.36 -0.41 -0.04 0.00 -0.01 0.00 0.00 66.41 65.59 1pqs h THR 805 Cb 1.21 0.64 -0.04 0.00 -1.07 0.00 0.00 68.15 68.89 1pqs h THR 805 CO -0.13 0.17 -0.09 0.00 -0.01 0.00 0.00 175.52 175.46 1pqs n HIS 806 N -4.70 0.00 0.00 0.00 1.44 -1.26 -5.09 115.22 105.61 1pqs n HIS 806 Ca 0.01 -0.15 0.00 0.00 -2.01 0.00 0.00 57.72 55.57 1pqs n HIS 806 Cb 0.08 0.30 0.00 0.00 0.12 0.00 0.00 29.99 30.50 1pqs n HIS 806 CO 0.00 0.00 0.00 0.27 -2.81 0.00 0.00 176.34 173.80 1pqs n ASN 807 N 0.00 0.00 0.00 4.39 0.23 -1.26 -5.12 115.26 113.49 1pqs n ASN 807 Ca -0.08 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 53.97 1pqs n ASN 807 Cb 0.38 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.08 1pqs n ASN 807 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1pqs n ASN 808 N 0.00 0.00 -3.74 0.53 2.04 -1.26 -3.83 115.26 109.00 1pqs n ASN 808 Ca 0.00 0.00 -0.12 0.00 -0.44 0.00 0.00 54.58 54.02 1pqs n ASN 808 Cb 0.00 0.00 -0.13 0.00 -2.53 0.00 0.00 39.78 37.12 1pqs n ASN 808 CO 0.00 0.00 0.00 0.54 -0.44 0.00 0.00 177.26 177.36 1pqs s ASN 809 N -1.25 -0.27 0.06 0.53 4.22 -1.26 -3.07 114.94 113.89 1pqs s ASN 809 Ca 0.00 0.53 0.00 0.00 -2.14 0.00 0.00 52.86 51.25 1pqs s ASN 809 Cb 0.00 0.44 0.00 0.00 1.28 0.00 0.00 41.25 42.97 1pqs s ASN 809 CO 0.00 -0.15 0.00 -0.38 -2.04 0.00 0.00 177.10 174.53 1pqs n ILE 810 N 3.94 0.12 -3.61 0.54 2.08 -1.26 -5.05 119.36 116.13 1pqs n ILE 810 Ca -0.22 0.04 -0.15 0.00 0.56 0.00 0.00 62.75 62.98 1pqs n ILE 810 Cb 0.54 -0.87 -0.07 0.00 -0.75 0.00 0.00 39.64 38.49 1pqs n ILE 810 CO 0.00 0.00 0.00 -0.55 0.56 0.00 0.00 176.55 176.56 1pqs s SER 811 N -5.10 -0.73 -0.35 4.38 0.15 -1.26 -5.02 113.70 105.78 1pqs s SER 811 Ca 0.00 1.28 -0.07 0.00 0.70 0.00 0.00 55.95 57.86 1pqs s SER 811 Cb 0.00 1.26 -0.23 0.00 -1.71 0.00 0.00 66.02 65.34 1pqs s SER 811 CO 0.00 -0.33 3.49 -0.81 1.20 0.00 0.00 173.24 176.79 1pqs n PRO 812 N 2.30 2.36 0.00 5.44 -0.05 -1.26 -4.63 135.00 139.16 1pqs n PRO 812 Ca -0.15 -1.25 0.00 0.00 -0.05 0.00 0.00 63.50 62.04 1pqs n PRO 812 Cb 0.55 -2.17 0.00 0.00 -0.05 0.00 0.00 33.50 31.83 1pqs n PRO 812 CO 0.00 0.00 0.00 -0.89 -0.05 0.00 0.00 175.50 174.56 1pqs n ILE 813 N 2.73 0.00 0.00 0.52 2.08 -1.26 -4.15 119.36 119.28 1pqs n ILE 813 Ca 0.51 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.82 1pqs n ILE 813 Cb 0.77 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 39.66 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 -1.76 0.00 -0.93 1.39 -2.24 -1.26 -4.72 114.28 104.76 1pqs n THR 814 Ca 0.00 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.67 1pqs n THR 814 Cb 0.00 0.00 -0.16 0.00 -2.10 0.00 0.00 70.33 68.07 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 0.00 1.87 -1.94 -0.78 4.01 -1.26 -4.87 118.16 115.19 1pqs n LYS 815 Ca 0.00 -0.94 -0.37 0.00 -0.51 0.00 0.00 58.31 56.50 1pqs n LYS 815 Cb 0.00 -1.97 0.04 0.00 -0.51 0.00 0.00 35.03 32.59 1pqs n LYS 815 CO 0.00 0.00 0.00 0.96 -1.11 0.00 0.00 177.40 177.25 1pqs s ILE 816 N 1.16 2.44 0.02 -0.18 -4.36 -1.26 -4.89 121.20 114.12 1pqs s ILE 816 Ca 0.62 0.29 0.06 0.00 -0.26 0.00 0.00 60.65 61.36 1pqs s ILE 816 Cb 0.30 -3.13 -0.02 0.00 1.25 0.00 0.00 42.46 40.86 1pqs s ILE 816 CO -0.00 -0.04 -0.18 -0.75 0.24 0.00 0.00 174.94 174.20 1pqs s LYS 817 N -3.17 1.36 0.05 0.37 2.20 -1.04 -2.69 119.74 116.82 1pqs s LYS 817 Ca 0.76 -0.77 0.06 0.00 -0.36 0.00 0.00 55.97 55.66 1pqs s LYS 817 Cb -0.34 -1.38 -0.03 0.00 -1.51 0.00 0.00 37.83 34.58 1pqs s LYS 817 CO 0.38 0.36 -0.18 1.52 -0.36 0.00 0.00 175.35 177.07 1pqs s TYR 818 N -0.62 1.56 0.07 4.03 -0.85 0.27 0.21 117.35 122.01 1pqs s TYR 818 Ca 0.06 -0.38 0.06 0.00 -0.52 0.00 0.00 57.07 56.30 1pqs s TYR 818 Cb -0.08 -0.91 -0.03 0.00 0.38 0.00 0.00 41.96 41.32 1pqs s TYR 818 CO 0.01 0.09 -0.17 -1.14 -1.52 0.00 0.00 175.55 172.81 1pqs s GLN 819 N -1.31 1.02 0.05 -3.49 0.74 0.14 -0.49 119.66 116.32 1pqs s GLN 819 Ca 0.05 -0.97 0.08 0.00 0.05 0.00 0.00 55.36 54.57 1pqs s GLN 819 Cb -0.09 -1.12 -0.03 0.00 1.10 0.00 0.00 33.01 32.87 1pqs s GLN 819 CO 0.02 0.27 -0.23 -0.51 -0.55 0.00 0.00 175.29 174.28 1pqs s ASP 820 N -1.58 2.82 0.31 6.67 1.01 -0.10 -0.81 116.67 124.98 1pqs s ASP 820 Ca 0.03 -0.57 0.03 0.00 0.71 0.00 0.00 52.55 52.74 1pqs s ASP 820 Cb -0.09 -0.24 0.78 0.00 1.01 0.00 0.00 42.92 44.38 1pqs s ASP 820 CO 0.03 0.20 1.59 -0.08 0.21 0.00 0.00 175.17 177.11 1pqs h GLU 821 N 4.73 0.04 -0.69 8.23 4.81 -1.75 0.16 114.58 130.11 1pqs h GLU 821 Ca -0.45 -0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 58.76 1pqs h GLU 821 Cb 1.15 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 30.49 1pqs h GLU 821 CO 0.43 0.02 0.34 -0.44 -0.73 0.00 0.00 179.01 178.63 1pqs h ASP 822 N 0.04 0.89 0.00 1.04 3.32 -1.96 -3.46 116.42 116.28 1pqs h ASP 822 Ca 0.60 -0.09 0.00 0.00 0.02 0.00 0.00 57.03 57.56 1pqs h ASP 822 Cb 1.27 -0.23 0.00 0.00 0.22 0.00 0.00 39.33 40.59 1pqs h ASP 822 CO -0.86 0.75 0.00 0.61 -1.72 0.00 0.00 179.24 178.02 1pqs n GLY 823 N -1.11 0.10 3.05 2.75 0.00 0.56 -5.17 105.19 105.38 1pqs n GLY 823 Ca 0.07 -0.49 -0.15 0.00 0.00 0.00 0.00 46.02 45.44 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 0.00 0.98 -0.09 1.61 2.15 -1.16 -4.94 116.67 115.22 1pqs s ASP 824 Ca 0.00 -0.41 0.02 0.00 0.43 0.00 0.00 52.55 52.59 1pqs s ASP 824 Cb 0.00 -0.02 0.01 0.00 -0.30 0.00 0.00 42.92 42.61 1pqs s ASP 824 CO 0.00 -0.08 -0.15 0.12 -0.17 0.00 0.00 175.17 174.89 1pqs s PHE 825 N -0.93 1.79 -0.00 -5.34 2.19 -1.26 -0.93 117.98 113.50 1pqs s PHE 825 Ca -0.04 -0.75 -0.06 0.00 0.33 0.00 0.00 56.93 56.40 1pqs s PHE 825 Cb -0.07 -1.29 0.00 0.00 -1.31 0.00 0.00 43.02 40.34 1pqs s PHE 825 CO 0.00 -0.38 0.12 0.08 1.83 0.00 0.00 175.22 176.88 1pqs s VAL 826 N 0.78 0.08 -0.04 3.12 1.01 0.36 -4.99 120.40 120.71 1pqs s VAL 826 Ca -0.12 -0.64 0.05 0.00 0.00 0.00 0.00 61.98 61.27 1pqs s VAL 826 Cb -0.16 -0.39 -0.01 0.00 0.00 0.00 0.00 36.38 35.83 1pqs s VAL 826 CO 0.02 -0.35 -0.20 0.54 0.00 0.00 0.00 175.10 175.11 1pqs s VAL 827 N -1.24 1.65 0.04 2.92 0.11 -1.26 0.95 120.40 123.56 1pqs s VAL 827 Ca -0.13 -0.85 0.06 0.00 -2.93 0.00 0.00 61.98 58.13 1pqs s VAL 827 Cb -0.07 -1.40 -0.02 0.00 -1.53 0.00 0.00 36.38 33.35 1pqs s VAL 827 CO 0.01 0.47 -0.16 -1.48 -3.33 0.00 0.00 175.10 170.61 1pqs s LEU 828 N -0.08 2.16 -0.01 2.54 0.05 -1.09 -4.97 118.68 117.28 1pqs s LEU 828 Ca -0.03 -0.47 0.00 0.00 0.05 0.00 0.00 54.13 53.69 1pqs s LEU 828 Cb -0.12 -0.72 0.01 0.00 -2.05 0.00 0.00 46.19 43.31 1pqs s LEU 828 CO 0.02 0.08 0.25 0.61 -0.55 0.00 0.00 176.35 176.76 1pqs n GLY 829 N 1.92 -0.45 0.94 -3.48 0.00 -1.26 -4.29 105.19 98.57 1pqs n GLY 829 Ca -0.18 -0.01 -0.02 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.05 -0.21 0.00 1.61 7.64 -1.26 -5.04 113.62 116.31 1pqs n SER 830 Ca -0.03 -1.78 0.00 0.00 1.01 0.00 0.00 58.87 58.07 1pqs n SER 830 Cb 0.36 0.04 0.00 0.00 -1.01 0.00 0.00 64.21 63.60 1pqs n SER 830 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 1pqs n ASP 831 N 0.11 0.00 -0.14 6.43 5.68 -1.26 -4.40 116.55 122.98 1pqs n ASP 831 Ca -0.11 0.00 -0.01 0.00 -0.50 0.00 0.00 54.79 54.17 1pqs n ASP 831 Cb 0.76 0.00 0.23 0.00 -1.14 0.00 0.00 41.12 40.97 1pqs n ASP 831 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 1pqs h GLU 832 N 0.00 0.83 -0.35 0.11 5.08 -1.98 0.16 114.58 118.43 1pqs h GLU 832 Ca 0.00 -0.13 -0.05 0.00 -1.00 0.00 0.00 59.36 58.18 1pqs h GLU 832 Cb 0.00 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.09 1pqs h GLU 832 CO 0.00 0.68 0.00 0.38 -1.00 0.00 0.00 179.01 179.08 1pqs h ASP 833 N 0.82 0.60 -0.45 1.42 3.04 -1.94 -0.78 116.42 119.14 1pqs h ASP 833 Ca 0.20 -0.30 -0.09 0.00 -3.24 0.00 0.00 57.03 53.59 1pqs h ASP 833 Cb 0.16 -0.16 -0.02 0.00 -1.04 0.00 0.00 39.33 38.27 1pqs h ASP 833 CO -0.02 0.76 -0.06 -0.25 -2.04 0.00 0.00 179.24 177.63 1pqs h TRP 834 N 0.43 0.97 -0.14 4.15 -0.00 -1.84 -2.10 115.95 117.42 1pqs h TRP 834 Ca 0.10 -0.17 0.04 0.00 -0.00 0.00 0.00 58.89 58.86 1pqs h TRP 834 Cb 0.45 -0.25 -0.05 0.00 -0.00 0.00 0.00 29.16 29.31 1pqs h TRP 834 CO 0.04 0.90 -0.15 -0.97 -0.00 0.00 0.00 178.44 178.26 1pqs h ASN 835 N 0.81 -0.46 -0.41 2.65 -0.73 -0.30 0.50 115.58 117.63 1pqs h ASN 835 Ca 0.14 0.09 -0.06 0.00 1.87 0.00 0.00 56.30 58.34 1pqs h ASN 835 Cb 0.56 0.22 -0.02 0.00 0.27 0.00 0.00 38.32 39.35 1pqs h ASN 835 CO 0.03 -0.19 0.05 -0.37 -0.37 0.00 0.00 177.43 176.58 1pqs h VAL 836 N -0.18 1.23 -0.16 2.57 -1.51 -1.01 -1.54 116.25 115.66 1pqs h VAL 836 Ca 0.10 -0.92 0.00 0.00 -1.23 0.00 0.00 66.70 64.65 1pqs h VAL 836 Cb 0.32 0.81 -0.01 0.00 -2.13 0.00 0.00 31.29 30.28 1pqs h VAL 836 CO -0.24 0.33 0.10 0.00 -1.23 0.00 0.00 177.57 176.53 1pqs h ALA 837 N 1.31 0.20 0.14 5.19 0.00 -0.65 0.16 119.26 125.61 1pqs h ALA 837 Ca 0.15 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.05 1pqs h ALA 837 Cb 0.39 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 1pqs h ALA 837 CO 0.01 -0.30 -0.25 0.87 0.00 0.00 0.00 179.25 179.59 1pqs h LYS 838 N 0.20 -0.44 -0.95 0.00 1.57 -0.50 0.12 116.57 116.57 1pqs h LYS 838 Ca 0.06 0.03 0.02 0.00 -1.87 0.00 0.00 60.65 58.88 1pqs h LYS 838 Cb -0.00 0.10 -0.05 0.00 0.08 0.00 0.00 32.23 32.36 1pqs h LYS 838 CO -0.01 -0.30 0.63 0.93 -0.57 0.00 0.00 179.45 180.13 1pqs h GLU 839 N -0.46 1.23 -0.11 3.15 4.39 -1.17 0.92 114.58 122.53 1pqs h GLU 839 Ca 0.02 -0.07 0.02 0.00 0.34 0.00 0.00 59.36 59.67 1pqs h GLU 839 Cb 0.47 -0.28 -0.02 0.00 -0.10 0.00 0.00 28.75 28.82 1pqs h GLU 839 CO -0.12 0.82 -0.03 1.98 -1.16 0.00 0.00 179.01 180.49 1pqs h MET 840 N 1.27 -0.01 0.17 2.33 1.85 -0.53 0.20 114.93 120.21 1pqs h MET 840 Ca 0.36 0.00 -0.01 0.00 -0.61 0.00 0.00 59.70 59.44 1pqs h MET 840 Cb -0.11 0.00 0.00 0.00 0.43 0.00 0.00 31.60 31.92 1pqs h MET 840 CO -0.09 -0.01 -0.08 -0.07 -0.40 0.00 0.00 176.91 176.26 1pqs h LEU 841 N -0.01 -0.19 -0.38 3.39 3.38 -0.00 -0.86 115.31 120.64 1pqs h LEU 841 Ca 0.06 -0.04 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 1pqs h LEU 841 Cb 0.10 0.05 -0.02 0.00 0.09 0.00 0.00 40.66 40.88 1pqs h LEU 841 CO -0.12 -0.09 0.10 0.00 0.09 0.00 0.00 178.44 178.42 1pqs h ALA 842 N 0.55 0.49 0.29 1.53 0.00 -0.69 0.18 119.26 121.61 1pqs h ALA 842 Ca -0.02 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.69 1pqs h ALA 842 Cb 0.22 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1pqs h ALA 842 CO 0.04 0.16 -0.14 1.49 0.00 0.00 0.00 179.25 180.80 1pqs h GLU 843 N 0.46 -0.38 -0.29 0.00 4.81 -0.58 -3.30 114.58 115.30 1pqs h GLU 843 Ca 0.12 0.03 -0.11 0.00 -0.13 0.00 0.00 59.36 59.26 1pqs h GLU 843 Cb 0.29 0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.75 1pqs h GLU 843 CO 0.00 -0.04 -0.28 -0.91 -0.73 0.00 0.00 179.01 177.05 1pqs h ASN 844 N -0.80 0.60 0.00 1.04 2.35 -1.22 -3.47 115.58 114.08 1pqs h ASN 844 Ca -0.04 -0.22 0.00 0.00 -0.55 0.00 0.00 56.30 55.49 1pqs h ASN 844 Cb 0.51 -0.17 0.00 0.00 0.05 0.00 0.00 38.32 38.72 1pqs h ASN 844 CO 0.07 0.86 0.00 -0.46 -1.65 0.00 0.00 177.43 176.24 1pqs n ASN 845 N -4.09 0.00 -4.67 5.81 0.23 0.04 -5.03 115.26 107.55 1pqs n ASN 845 Ca -0.01 0.00 -0.42 0.00 -0.53 0.00 0.00 54.58 53.62 1pqs n ASN 845 Cb 0.44 0.00 -0.03 0.00 -2.08 0.00 0.00 39.78 38.11 1pqs n ASN 845 CO 0.00 0.00 0.00 -0.70 -0.93 0.00 0.00 177.26 175.63 1pqs s GLU 846 N -0.67 4.19 0.00 -3.83 2.12 -1.18 -4.80 118.70 114.53 1pqs s GLU 846 Ca 0.00 2.29 0.00 0.00 0.36 0.00 0.00 54.97 57.62 1pqs s GLU 846 Cb 0.00 -3.83 0.00 0.00 0.26 0.00 0.00 34.13 30.56 1pqs s GLU 846 CO 0.00 -0.80 0.25 1.17 -0.54 0.00 0.00 175.26 175.34 1pqs n LYS 847 N 6.46 0.00 -2.56 4.30 4.81 -1.26 -4.10 118.16 125.82 1pqs n LYS 847 Ca 0.17 -0.25 -0.42 0.00 -0.87 0.00 0.00 58.31 56.93 1pqs n LYS 847 Cb 0.42 -0.41 -0.03 0.00 0.02 0.00 0.00 35.03 35.03 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 0.00 3.32 -0.01 5.64 5.36 -1.26 -4.05 117.98 126.99 1pqs s PHE 848 Ca 0.00 1.37 0.05 0.00 -0.96 0.00 0.00 56.93 57.39 1pqs s PHE 848 Cb 0.00 -3.32 -0.01 0.00 -0.34 0.00 0.00 43.02 39.34 1pqs s PHE 848 CO 0.00 -0.86 -0.16 -1.17 -1.46 0.00 0.00 175.22 171.58 1pqs s LEU 849 N 2.15 2.05 0.06 6.12 2.96 0.10 -2.02 118.68 130.10 1pqs s LEU 849 Ca 0.53 -0.30 0.06 0.00 -0.22 0.00 0.00 54.13 54.19 1pqs s LEU 849 Cb -0.22 -0.79 -0.03 0.00 0.50 0.00 0.00 46.19 45.65 1pqs s LEU 849 CO 0.20 0.18 -0.16 0.20 -1.32 0.00 0.00 176.35 175.45 1pqs s ASN 850 N -0.46 1.91 -0.12 3.68 0.01 0.01 0.08 114.94 120.05 1pqs s ASN 850 Ca 0.06 -0.55 0.01 0.00 -0.71 0.00 0.00 52.86 51.67 1pqs s ASN 850 Cb -0.06 -0.11 0.02 0.00 0.41 0.00 0.00 41.25 41.51 1pqs s ASN 850 CO -0.00 0.02 -0.15 -0.63 -1.51 0.00 0.00 177.10 174.83 1pqs s ILE 851 N -1.02 1.51 -0.16 0.60 -1.09 0.14 0.24 121.20 121.42 1pqs s ILE 851 Ca 0.02 -0.64 -0.09 0.00 -2.23 0.00 0.00 60.65 57.71 1pqs s ILE 851 Cb -0.09 -1.39 -0.05 0.00 -1.58 0.00 0.00 42.46 39.36 1pqs s ILE 851 CO 0.02 0.44 0.14 -0.60 -1.23 0.00 0.00 174.94 173.71 1pqs s ARG 852 N 1.09 3.86 -0.05 2.79 3.52 0.13 -0.84 118.95 129.46 1pqs s ARG 852 Ca -0.04 -0.17 0.05 0.00 -0.13 0.00 0.00 55.73 55.44 1pqs s ARG 852 Cb -0.14 -3.32 -0.02 0.00 -1.56 0.00 0.00 34.95 29.91 1pqs s ARG 852 CO -0.03 0.51 -0.20 -0.51 -0.81 0.00 0.00 175.30 174.25 1pqs s LEU 853 N -0.25 2.36 0.00 -0.88 1.43 -0.74 -2.51 118.68 118.09 1pqs s LEU 853 Ca 0.11 -0.36 0.00 0.00 -1.03 0.00 0.00 54.13 52.85 1pqs s LEU 853 Cb -0.12 -1.45 0.00 0.00 0.03 0.00 0.00 46.19 44.66 1pqs s LEU 853 CO 0.01 0.30 0.00 0.00 0.23 0.00 0.00 176.35 176.89