#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 4.40 0.06 -1.46 -1.05 -1.26 -4.85 118.70 114.54 1pqs s GLU 779 Ca 0.00 2.02 -0.23 0.00 -0.15 0.00 0.00 54.97 56.61 1pqs s GLU 779 Cb 0.00 -3.21 -0.06 0.00 -0.44 0.00 0.00 34.13 30.42 1pqs s GLU 779 CO 0.00 -0.24 0.70 -1.50 0.95 0.00 0.00 175.26 175.16 1pqs s ILE 780 N 0.21 4.69 0.04 1.83 1.10 -1.26 -3.56 121.20 124.25 1pqs s ILE 780 Ca 0.57 1.49 0.06 0.00 -0.51 0.00 0.00 60.65 62.26 1pqs s ILE 780 Cb -0.36 -4.04 -0.02 0.00 0.15 0.00 0.00 42.46 38.19 1pqs s ILE 780 CO 0.37 0.44 -0.17 0.12 -2.11 0.00 0.00 174.94 173.59 1pqs s PHE 781 N -0.49 1.52 -0.07 3.50 5.36 0.33 -4.93 117.98 123.20 1pqs s PHE 781 Ca 0.35 -0.35 0.03 0.00 -0.96 0.00 0.00 56.93 55.99 1pqs s PHE 781 Cb -0.20 -0.91 0.01 0.00 -0.34 0.00 0.00 43.02 41.57 1pqs s PHE 781 CO 0.22 0.06 -0.14 0.95 -1.46 0.00 0.00 175.22 174.84 1pqs s THR 782 N -0.77 1.30 -0.06 0.12 -4.23 -1.26 0.64 115.64 111.38 1pqs s THR 782 Ca 0.05 -0.58 -0.14 0.00 -1.18 0.00 0.00 61.69 59.84 1pqs s THR 782 Cb -0.08 -1.17 0.03 0.00 1.34 0.00 0.00 72.50 72.62 1pqs s THR 782 CO 0.01 0.39 0.33 -0.22 -0.54 0.00 0.00 174.62 174.59 1pqs s LEU 783 N 0.60 0.77 -0.11 4.79 2.96 0.81 -4.99 118.68 123.51 1pqs s LEU 783 Ca -0.15 0.35 0.00 0.00 -0.22 0.00 0.00 54.13 54.11 1pqs s LEU 783 Cb -0.16 1.24 0.02 0.00 0.50 0.00 0.00 46.19 47.79 1pqs s LEU 783 CO 0.05 -0.31 -0.11 -0.22 -1.32 0.00 0.00 176.35 174.44 1pqs s LEU 784 N -0.67 1.42 0.00 -0.68 0.20 -1.26 -0.20 118.68 117.49 1pqs s LEU 784 Ca -0.08 -0.36 -0.30 0.00 0.69 0.00 0.00 54.13 54.08 1pqs s LEU 784 Cb -0.04 -0.94 -0.06 0.00 -0.43 0.00 0.00 46.19 44.72 1pqs s LEU 784 CO 0.03 -0.07 1.52 0.68 -0.29 0.00 0.00 176.35 178.22 1pqs s VAL 785 N 1.42 3.50 0.29 1.68 -7.23 -1.25 -4.90 120.40 113.91 1pqs s VAL 785 Ca 0.01 0.85 -0.01 0.00 -1.81 0.00 0.00 61.98 61.01 1pqs s VAL 785 Cb -0.13 -3.54 0.19 0.00 0.56 0.00 0.00 36.38 33.45 1pqs s VAL 785 CO -0.06 -0.02 1.88 -0.33 -0.31 0.00 0.00 175.10 176.25 1pqs h GLU 786 N 8.36 0.89 0.00 4.82 4.39 -1.98 -3.44 114.58 127.61 1pqs h GLU 786 Ca -0.39 -0.13 0.00 0.00 0.34 0.00 0.00 59.36 59.17 1pqs h GLU 786 Cb 1.18 -0.16 0.00 0.00 -0.10 0.00 0.00 28.75 29.67 1pqs h GLU 786 CO 0.92 0.72 0.00 0.36 -1.16 0.00 0.00 179.01 179.86 1pqs n LYS 787 N -4.32 0.00 0.07 2.33 -0.00 -1.26 -5.09 118.16 109.88 1pqs n LYS 787 Ca 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.36 1pqs n LYS 787 Cb 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.19 1pqs n LYS 787 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 1pqs n VAL 788 N -3.03 0.00 -0.62 0.58 0.31 -1.26 -5.09 118.33 109.22 1pqs n VAL 788 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1pqs n VAL 788 Cb 0.00 -0.09 0.00 0.00 -0.91 0.00 0.00 33.84 32.84 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 -2.85 -1.39 -0.05 3.52 8.01 -1.26 -4.90 117.44 118.51 1pqs n TRP 789 Ca 0.00 0.75 -0.13 0.00 -1.31 0.00 0.00 57.50 56.80 1pqs n TRP 789 Cb 0.00 -2.20 -0.07 0.00 -2.01 0.00 0.00 31.31 27.03 1pqs n TRP 789 CO 0.00 0.00 0.00 -0.97 -1.01 0.00 0.00 177.69 175.71 1pqs h ASN 790 N 0.94 0.42 0.00 -0.99 -1.24 -2.02 -3.47 115.58 109.23 1pqs h ASN 790 Ca 0.00 -0.50 0.00 0.00 0.71 0.00 0.00 56.30 56.51 1pqs h ASN 790 Cb 0.00 -0.12 0.00 0.00 0.73 0.00 0.00 38.32 38.93 1pqs h ASN 790 CO 0.00 0.84 0.00 0.33 -1.29 0.00 0.00 177.43 177.31 1pqs n PHE 791 N -4.51 0.00 -0.31 0.67 7.35 -1.26 -4.94 117.46 114.47 1pqs n PHE 791 Ca -0.06 0.00 -0.03 0.00 -0.76 0.00 0.00 57.45 56.60 1pqs n PHE 791 Cb 0.39 0.00 0.09 0.00 0.35 0.00 0.00 39.48 40.31 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 0.93 -0.43 -2.13 5.19 -1.98 0.47 116.42 118.47 1pqs h ASP 792 Ca 0.00 -0.02 0.04 0.00 -0.62 0.00 0.00 57.03 56.43 1pqs h ASP 792 Cb 0.00 -0.22 -0.04 0.00 0.18 0.00 0.00 39.33 39.25 1pqs h ASP 792 CO 0.00 0.66 0.21 0.44 -3.12 0.00 0.00 179.24 177.43 1pqs h ASP 793 N 1.09 0.30 -0.25 6.45 5.19 -1.92 0.36 116.42 127.63 1pqs h ASP 793 Ca 0.32 0.02 -0.02 0.00 -0.62 0.00 0.00 57.03 56.73 1pqs h ASP 793 Cb -0.07 -0.03 -0.01 0.00 0.18 0.00 0.00 39.33 39.40 1pqs h ASP 793 CO -0.09 0.21 0.07 0.25 -3.12 0.00 0.00 179.24 176.57 1pqs h LEU 794 N 0.42 0.38 -0.57 1.55 5.85 -1.62 -0.73 115.31 120.58 1pqs h LEU 794 Ca 0.18 -0.21 -0.00 0.00 0.84 0.00 0.00 57.88 58.69 1pqs h LEU 794 Cb 0.10 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.00 1pqs h LEU 794 CO -0.14 0.49 0.35 0.40 -0.34 0.00 0.00 178.44 179.21 1pqs h ILE 795 N 0.24 1.17 -0.62 4.05 1.08 0.36 0.32 117.51 124.11 1pqs h ILE 795 Ca 0.08 -0.37 -0.04 0.00 -0.39 0.00 0.00 64.86 64.14 1pqs h ILE 795 Cb 0.26 0.38 -0.03 0.00 -3.07 0.00 0.00 36.82 34.36 1pqs h ILE 795 CO -0.00 0.17 0.22 0.24 -0.69 0.00 0.00 178.15 178.09 1pqs h MET 796 N 0.77 0.95 -0.39 2.37 2.86 -0.13 0.46 114.93 121.83 1pqs h MET 796 Ca 0.21 -0.19 -0.02 0.00 -2.06 0.00 0.00 59.70 57.64 1pqs h MET 796 Cb -0.03 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 31.47 1pqs h MET 796 CO -0.04 0.83 0.16 0.00 1.06 0.00 0.00 176.91 178.92 1pqs h ALA 797 N 1.08 0.50 0.11 6.32 0.00 -0.81 0.34 119.26 126.81 1pqs h ALA 797 Ca 0.20 -0.13 0.01 0.00 0.00 0.00 0.00 54.91 55.00 1pqs h ALA 797 Cb 0.25 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 1pqs h ALA 797 CO -0.01 0.09 -0.16 0.82 0.00 0.00 0.00 179.25 179.98 1pqs h ILE 798 N 0.48 0.63 -0.64 0.00 2.04 -0.58 -2.14 117.51 117.29 1pqs h ILE 798 Ca 0.13 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.97 1pqs h ILE 798 Cb 0.17 0.63 -0.03 0.00 -0.74 0.00 0.00 36.82 36.84 1pqs h ILE 798 CO -0.01 0.00 0.33 0.78 0.00 0.00 0.00 178.15 179.24 1pqs h ASN 799 N -0.33 0.81 0.13 1.72 -0.26 0.18 0.13 115.58 117.95 1pqs h ASN 799 Ca 0.02 -0.07 0.00 0.00 -0.56 0.00 0.00 56.30 55.69 1pqs h ASN 799 Cb 0.34 -0.21 -0.01 0.00 -1.06 0.00 0.00 38.32 37.38 1pqs h ASN 799 CO -0.08 0.67 -0.11 -1.28 -1.06 0.00 0.00 177.43 175.57 1pqs h SER 800 N 0.90 -0.30 -0.35 5.81 0.87 0.10 0.44 113.55 121.02 1pqs h SER 800 Ca 0.23 0.03 -0.14 0.00 -1.23 0.00 0.00 61.79 60.67 1pqs h SER 800 Cb 0.07 0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 62.12 1pqs h SER 800 CO -0.03 -0.18 -0.32 0.11 -0.53 0.00 0.00 176.83 175.88 1pqs h LYS 801 N -0.26 0.88 -0.64 2.24 1.57 -1.13 -1.69 116.57 117.54 1pqs h LYS 801 Ca 0.00 -0.42 -0.07 0.00 -1.87 0.00 0.00 60.65 58.29 1pqs h LYS 801 Cb 0.24 -0.01 -0.03 0.00 0.08 0.00 0.00 32.23 32.52 1pqs h LYS 801 CO -0.02 1.07 0.13 0.82 -0.57 0.00 0.00 179.45 180.87 1pqs h ILE 802 N 0.74 1.26 -0.03 1.86 2.04 -0.50 -2.06 117.51 120.82 1pqs h ILE 802 Ca 0.08 -0.99 -0.08 0.00 1.00 0.00 0.00 64.86 64.87 1pqs h ILE 802 Cb 0.88 0.66 -0.01 0.00 -0.74 0.00 0.00 36.82 37.61 1pqs h ILE 802 CO 0.08 0.37 -0.35 -1.28 0.00 0.00 0.00 178.15 176.97 1pqs h SER 803 N 0.97 0.06 0.38 1.72 0.87 -0.07 0.57 113.55 118.04 1pqs h SER 803 Ca 0.20 -0.02 -0.01 0.00 -1.23 0.00 0.00 61.79 60.73 1pqs h SER 803 Cb 0.41 -0.02 -0.01 0.00 -0.44 0.00 0.00 62.40 62.34 1pqs h SER 803 CO 0.01 0.41 -0.28 -1.13 -0.53 0.00 0.00 176.83 175.32 1pqs h ASN 804 N 0.06 -0.71 0.75 6.23 -0.73 -0.64 -2.91 115.58 117.63 1pqs h ASN 804 Ca 0.00 0.05 -0.25 0.00 1.87 0.00 0.00 56.30 57.97 1pqs h ASN 804 Cb 0.65 0.22 -0.02 0.00 0.27 0.00 0.00 38.32 39.45 1pqs h ASN 804 CO 0.05 -0.42 -1.22 0.00 -0.37 0.00 0.00 177.43 175.47 1pqs h THR 805 N -0.64 1.49 0.00 -3.57 1.03 -1.22 -3.45 112.91 106.54 1pqs h THR 805 Ca -0.03 -3.15 0.00 0.00 -0.01 0.00 0.00 66.41 63.22 1pqs h THR 805 Cb 0.55 2.83 0.00 0.00 -1.07 0.00 0.00 68.15 70.47 1pqs h THR 805 CO 0.01 0.89 0.00 1.41 -0.01 0.00 0.00 175.52 177.81 1pqs n HIS 806 N -3.40 0.00 -3.64 0.00 8.25 0.20 -5.11 115.22 111.51 1pqs n HIS 806 Ca -0.07 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.33 1pqs n HIS 806 Cb 0.99 0.00 -0.07 0.00 1.12 0.00 0.00 29.99 32.03 1pqs n HIS 806 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1pqs s ASN 807 N -0.97 -0.31 0.20 0.41 2.20 -1.10 -4.81 114.94 110.55 1pqs s ASN 807 Ca 0.00 0.60 0.00 0.00 -0.94 0.00 0.00 52.86 52.52 1pqs s ASN 807 Cb 0.00 0.65 0.00 0.00 -2.00 0.00 0.00 41.25 39.90 1pqs s ASN 807 CO 0.00 -0.10 0.00 0.59 -2.94 0.00 0.00 177.10 174.65 1pqs n ASN 808 N 2.13 -4.63 0.00 3.54 5.03 -1.26 -4.85 115.26 115.22 1pqs n ASN 808 Ca -0.12 0.55 0.00 0.00 0.87 0.00 0.00 54.58 55.87 1pqs n ASN 808 Cb 0.56 -1.50 0.00 0.00 -1.02 0.00 0.00 39.78 37.82 1pqs n ASN 808 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1pqs n ASN 809 N -0.58 0.00 0.00 6.41 5.03 -1.26 -4.49 115.26 120.36 1pqs n ASN 809 Ca 0.00 0.43 0.00 0.00 0.87 0.00 0.00 54.58 55.88 1pqs n ASN 809 Cb 0.00 -0.33 0.00 0.00 -1.02 0.00 0.00 39.78 38.43 1pqs n ASN 809 CO 0.00 0.00 0.00 -0.38 -1.83 0.00 0.00 177.26 175.05 1pqs n ILE 810 N -1.50 0.00 0.00 2.41 2.08 -1.26 -4.51 119.36 116.58 1pqs n ILE 810 Ca 0.00 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.31 1pqs n ILE 810 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 38.89 1pqs n ILE 810 CO 0.00 0.00 0.00 -1.54 0.56 0.00 0.00 176.55 175.57 1pqs n SER 811 N 1.83 0.00 -2.23 4.38 3.41 -1.26 -5.02 113.62 114.73 1pqs n SER 811 Ca 0.00 0.00 -0.13 0.00 -0.26 0.00 0.00 58.87 58.48 1pqs n SER 811 Cb 0.00 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 63.82 1pqs n SER 811 CO 0.00 0.00 0.00 -2.65 -0.16 0.00 0.00 175.04 172.23 1pqs n PRO 812 N -0.74 1.81 -0.03 4.33 -0.02 -1.26 -4.53 135.00 134.56 1pqs n PRO 812 Ca 0.00 -0.95 0.00 0.00 -2.02 0.00 0.00 63.50 60.53 1pqs n PRO 812 Cb 0.00 -2.00 0.00 0.00 -0.02 0.00 0.00 33.50 31.48 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 2.74 0.00 0.00 4.25 2.08 -1.26 -4.10 119.36 123.07 1pqs n ILE 813 Ca 0.39 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.70 1pqs n ILE 813 Cb 0.69 -0.01 0.00 0.00 -0.75 0.00 0.00 39.64 39.57 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 -2.00 0.00 -1.10 1.39 -2.24 -1.26 -4.73 114.28 104.34 1pqs n THR 814 Ca 0.00 0.00 -0.23 0.00 -2.27 0.00 0.00 64.05 61.55 1pqs n THR 814 Cb 0.00 0.00 -0.11 0.00 -2.10 0.00 0.00 70.33 68.12 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 2.64 -2.60 -0.78 4.01 -1.26 -4.93 118.16 115.24 1pqs n LYS 815 Ca 0.00 -1.47 -0.38 0.00 -0.51 0.00 0.00 58.31 55.95 1pqs n LYS 815 Cb 0.00 -2.32 -0.05 0.00 -0.51 0.00 0.00 35.03 32.15 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 1.57 3.80 0.00 -0.18 -4.36 -1.26 -4.04 121.20 116.73 1pqs s ILE 816 Ca 0.66 1.56 0.05 0.00 -0.26 0.00 0.00 60.65 62.67 1pqs s ILE 816 Cb 0.25 -3.90 -0.02 0.00 1.25 0.00 0.00 42.46 40.05 1pqs s ILE 816 CO -0.02 0.19 -0.17 -0.75 0.24 0.00 0.00 174.94 174.43 1pqs s LYS 817 N -1.96 1.30 0.05 0.37 2.20 -0.83 -3.02 119.74 117.86 1pqs s LYS 817 Ca 0.51 -0.66 0.06 0.00 -0.36 0.00 0.00 55.97 55.52 1pqs s LYS 817 Cb -0.24 -1.29 -0.03 0.00 -1.51 0.00 0.00 37.83 34.76 1pqs s LYS 817 CO 0.31 0.35 -0.17 1.52 -0.36 0.00 0.00 175.35 176.99 1pqs s TYR 818 N -0.49 1.49 0.04 4.03 1.13 0.26 -0.09 117.35 123.72 1pqs s TYR 818 Ca 0.06 -0.38 0.06 0.00 -1.41 0.00 0.00 57.07 55.40 1pqs s TYR 818 Cb -0.07 -0.87 -0.02 0.00 -1.10 0.00 0.00 41.96 39.90 1pqs s TYR 818 CO -0.00 0.08 -0.17 -1.14 -2.51 0.00 0.00 175.55 171.81 1pqs s GLN 819 N -1.34 1.13 -0.01 -3.49 0.74 0.17 -0.49 119.66 116.38 1pqs s GLN 819 Ca 0.04 -0.85 0.06 0.00 0.05 0.00 0.00 55.36 54.65 1pqs s GLN 819 Cb -0.09 -1.19 -0.01 0.00 1.10 0.00 0.00 33.01 32.81 1pqs s GLN 819 CO 0.02 0.30 -0.18 0.16 -0.55 0.00 0.00 175.29 175.04 1pqs s ASP 820 N -1.20 2.14 -2.00 6.67 1.47 -0.97 -0.06 116.67 122.72 1pqs s ASP 820 Ca 0.04 -0.34 0.00 0.00 1.18 0.00 0.00 52.55 53.43 1pqs s ASP 820 Cb -0.08 -0.23 0.00 0.00 -0.34 0.00 0.00 42.92 42.26 1pqs s ASP 820 CO 0.02 0.21 0.00 -0.62 0.68 0.00 0.00 175.17 175.46 1pqs n GLU 821 N 2.56 -1.56 -4.42 2.11 1.02 -1.14 -1.97 120.64 117.24 1pqs n GLU 821 Ca -0.15 1.12 -0.39 0.00 -0.02 0.00 0.00 57.16 57.72 1pqs n GLU 821 Cb 0.54 -5.62 -0.07 0.00 -0.02 0.00 0.00 31.44 26.27 1pqs n GLU 821 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1pqs n ASP 822 N -1.61 -1.72 0.00 1.62 5.68 -1.26 -4.73 116.55 114.53 1pqs n ASP 822 Ca -0.22 -1.19 0.00 0.00 -0.50 0.00 0.00 54.79 52.88 1pqs n ASP 822 Cb 0.68 -1.93 0.00 0.00 -1.14 0.00 0.00 41.12 38.73 1pqs n ASP 822 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1pqs n GLY 823 N -1.39 0.00 3.20 6.12 0.00 -0.83 -5.11 105.19 107.17 1pqs n GLY 823 Ca 0.03 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.83 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 -1.34 2.05 -0.07 1.61 2.15 -1.17 -5.01 116.67 114.89 1pqs s ASP 824 Ca 0.00 -0.53 0.04 0.00 0.43 0.00 0.00 52.55 52.49 1pqs s ASP 824 Cb 0.00 -0.13 0.00 0.00 -0.30 0.00 0.00 42.92 42.49 1pqs s ASP 824 CO 0.00 0.06 -0.18 -0.36 -0.17 0.00 0.00 175.17 174.52 1pqs s PHE 825 N -0.93 1.95 -0.03 -5.34 0.40 -1.26 -2.29 117.98 110.48 1pqs s PHE 825 Ca 0.04 -0.70 -0.15 0.00 -0.60 0.00 0.00 56.93 55.52 1pqs s PHE 825 Cb -0.09 -1.34 0.03 0.00 0.51 0.00 0.00 43.02 42.13 1pqs s PHE 825 CO 0.02 -0.29 0.34 0.54 0.70 0.00 0.00 175.22 176.53 1pqs s VAL 826 N 0.32 0.05 0.02 -0.44 0.11 0.36 -5.00 120.40 115.82 1pqs s VAL 826 Ca -0.12 -0.38 0.08 0.00 -2.93 0.00 0.00 61.98 58.62 1pqs s VAL 826 Cb -0.15 -0.62 -0.02 0.00 -1.53 0.00 0.00 36.38 34.06 1pqs s VAL 826 CO 0.05 -0.21 -0.23 0.54 -3.33 0.00 0.00 175.10 171.92 1pqs s VAL 827 N -1.10 1.82 0.08 2.04 0.11 -1.26 0.93 120.40 123.01 1pqs s VAL 827 Ca -0.12 -1.15 0.06 0.00 -2.93 0.00 0.00 61.98 57.85 1pqs s VAL 827 Cb -0.05 -1.55 -0.03 0.00 -1.53 0.00 0.00 36.38 33.23 1pqs s VAL 827 CO 0.04 0.36 -0.17 -1.48 -3.33 0.00 0.00 175.10 170.52 1pqs s LEU 828 N -0.93 2.27 0.00 2.54 0.05 -1.17 -4.95 118.68 116.50 1pqs s LEU 828 Ca 0.09 -0.62 0.00 0.00 0.05 0.00 0.00 54.13 53.65 1pqs s LEU 828 Cb -0.09 -0.70 0.00 0.00 -2.05 0.00 0.00 46.19 43.35 1pqs s LEU 828 CO 0.01 0.00 0.00 0.61 -0.55 0.00 0.00 176.35 176.42 1pqs n GLY 829 N 1.31 0.00 2.07 -3.48 0.00 -1.26 -4.51 105.19 99.31 1pqs n GLY 829 Ca -0.20 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.79 1pqs n GLY 829 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1pqs n SER 830 N 0.00 -1.02 0.00 1.61 3.41 -1.26 -5.05 113.62 111.30 1pqs n SER 830 Ca 0.00 -2.12 0.00 0.00 -0.26 0.00 0.00 58.87 56.49 1pqs n SER 830 Cb 0.00 0.45 0.00 0.00 -0.26 0.00 0.00 64.21 64.40 1pqs n SER 830 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1pqs n ASP 831 N -0.89 0.00 0.26 4.04 9.92 -1.26 -4.36 116.55 124.26 1pqs n ASP 831 Ca -0.19 0.00 0.09 0.00 -0.53 0.00 0.00 54.79 54.16 1pqs n ASP 831 Cb 0.82 0.00 0.67 0.00 -0.64 0.00 0.00 41.12 41.97 1pqs n ASP 831 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 1pqs h GLU 832 N 0.00 0.00 -0.74 -1.24 4.39 -1.99 -0.97 114.58 114.03 1pqs h GLU 832 Ca 0.00 0.00 0.05 0.00 0.34 0.00 0.00 59.36 59.75 1pqs h GLU 832 Cb 0.00 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 28.60 1pqs h GLU 832 CO 0.00 0.00 0.44 -0.44 -1.16 0.00 0.00 179.01 177.86 1pqs h ASP 833 N 0.00 0.70 -0.48 1.42 3.32 -1.96 0.04 116.42 119.47 1pqs h ASP 833 Ca -0.00 0.01 -0.13 0.00 0.02 0.00 0.00 57.03 56.93 1pqs h ASP 833 Cb 0.00 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 39.41 1pqs h ASP 833 CO 0.00 0.47 -0.21 -0.25 -1.72 0.00 0.00 179.24 177.53 1pqs h TRP 834 N 0.84 1.13 -0.01 4.55 -0.00 -1.56 -1.28 115.95 119.62 1pqs h TRP 834 Ca 0.31 -0.27 0.01 0.00 -0.00 0.00 0.00 58.89 58.95 1pqs h TRP 834 Cb 0.11 -0.26 -0.02 0.00 -0.00 0.00 0.00 29.16 28.99 1pqs h TRP 834 CO -0.05 1.09 -0.07 -0.91 -0.00 0.00 0.00 178.44 178.50 1pqs h ASN 835 N 0.83 -0.21 -0.44 2.65 2.35 -0.80 0.38 115.58 120.35 1pqs h ASN 835 Ca 0.11 0.03 -0.06 0.00 -0.55 0.00 0.00 56.30 55.84 1pqs h ASN 835 Cb 0.78 0.09 -0.02 0.00 0.05 0.00 0.00 38.32 39.22 1pqs h ASN 835 CO 0.06 -0.10 0.09 -0.37 -1.65 0.00 0.00 177.43 175.46 1pqs h VAL 836 N -0.12 1.23 -0.10 2.81 -1.51 -1.01 -1.87 116.25 115.67 1pqs h VAL 836 Ca 0.03 -0.85 0.00 0.00 -1.23 0.00 0.00 66.70 64.65 1pqs h VAL 836 Cb 0.16 0.75 -0.00 0.00 -2.13 0.00 0.00 31.29 30.07 1pqs h VAL 836 CO -0.08 0.31 0.06 0.00 -1.23 0.00 0.00 177.57 176.63 1pqs h ALA 837 N 1.34 0.13 0.07 5.19 0.00 -0.54 0.37 119.26 125.82 1pqs h ALA 837 Ca 0.16 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 55.06 1pqs h ALA 837 Cb 0.33 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1pqs h ALA 837 CO 0.00 -0.38 -0.09 0.87 0.00 0.00 0.00 179.25 179.66 1pqs h LYS 838 N 0.12 -0.18 -0.86 0.00 1.57 -0.67 -0.94 116.57 115.61 1pqs h LYS 838 Ca 0.04 0.01 0.03 0.00 -1.87 0.00 0.00 60.65 58.86 1pqs h LYS 838 Cb -0.00 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.30 1pqs h LYS 838 CO -0.01 -0.12 0.56 0.93 -0.57 0.00 0.00 179.45 180.24 1pqs h GLU 839 N -0.19 1.06 -0.26 3.15 3.07 -1.21 -1.55 114.58 118.66 1pqs h GLU 839 Ca 0.01 -0.06 0.05 0.00 -0.50 0.00 0.00 59.36 58.86 1pqs h GLU 839 Cb 0.19 -0.24 -0.05 0.00 -0.84 0.00 0.00 28.75 27.81 1pqs h GLU 839 CO -0.04 0.70 -0.09 1.98 -1.40 0.00 0.00 179.01 180.17 1pqs h MET 840 N 1.09 -0.03 0.72 2.33 1.85 0.20 0.43 114.93 121.53 1pqs h MET 840 Ca 0.34 0.00 -0.03 0.00 -0.61 0.00 0.00 59.70 59.40 1pqs h MET 840 Cb -0.02 0.01 0.00 0.00 0.43 0.00 0.00 31.60 32.02 1pqs h MET 840 CO -0.11 -0.02 -0.38 -0.07 -0.40 0.00 0.00 176.91 175.93 1pqs h LEU 841 N -0.03 -0.91 -0.22 3.39 3.38 -0.56 -0.55 115.31 119.80 1pqs h LEU 841 Ca 0.13 0.04 -0.02 0.00 0.09 0.00 0.00 57.88 58.12 1pqs h LEU 841 Cb 0.23 0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 1pqs h LEU 841 CO -0.28 -0.62 0.07 0.00 0.09 0.00 0.00 178.44 177.69 1pqs h ALA 842 N -0.76 0.29 -0.16 1.53 0.00 -1.11 -0.87 119.26 118.18 1pqs h ALA 842 Ca -0.10 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.65 1pqs h ALA 842 Cb 0.79 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 1pqs h ALA 842 CO 0.14 -0.08 0.01 1.49 0.00 0.00 0.00 179.25 180.81 1pqs h GLU 843 N 0.18 0.27 0.49 0.00 4.81 -0.17 -3.34 114.58 116.83 1pqs h GLU 843 Ca 0.07 -0.08 -0.02 0.00 -0.13 0.00 0.00 59.36 59.20 1pqs h GLU 843 Cb 0.24 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.59 1pqs h GLU 843 CO -0.00 0.48 -0.23 -0.91 -0.73 0.00 0.00 179.01 177.61 1pqs h ASN 844 N 0.03 -0.55 0.00 1.04 -0.26 -1.09 -3.48 115.58 111.26 1pqs h ASN 844 Ca 0.05 -0.05 0.00 0.00 -0.56 0.00 0.00 56.30 55.73 1pqs h ASN 844 Cb 0.35 0.14 0.00 0.00 -1.06 0.00 0.00 38.32 37.75 1pqs h ASN 844 CO 0.01 -0.15 0.00 -0.46 -1.06 0.00 0.00 177.43 175.77 1pqs n ASN 845 N -5.23 0.00 -2.61 5.81 0.23 -0.45 -5.09 115.26 107.92 1pqs n ASN 845 Ca -0.09 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 53.96 1pqs n ASN 845 Cb 0.29 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.99 1pqs n ASN 845 CO 0.00 0.00 0.00 1.21 -0.93 0.00 0.00 177.26 177.54 1pqs n GLU 846 N 0.00 1.51 0.00 -3.83 4.07 -0.54 -4.90 120.64 116.96 1pqs n GLU 846 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 1pqs n GLU 846 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 1pqs n GLU 846 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 1pqs n LYS 847 N 0.00 0.00 -1.67 5.31 3.00 -1.26 -4.00 118.16 119.53 1pqs n LYS 847 Ca 0.00 0.00 -0.45 0.00 -0.00 0.00 0.00 58.31 57.86 1pqs n LYS 847 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 35.03 35.00 1pqs n LYS 847 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1pqs n PHE 848 N -0.08 2.28 -4.45 5.64 7.35 -1.26 -3.97 117.46 122.97 1pqs n PHE 848 Ca 0.00 0.32 -0.22 0.00 -0.76 0.00 0.00 57.45 56.79 1pqs n PHE 848 Cb 0.00 -2.52 -0.14 0.00 0.35 0.00 0.00 39.48 37.17 1pqs n PHE 848 CO 0.00 0.00 0.00 -1.17 -0.76 0.00 0.00 176.76 174.83 1pqs s LEU 849 N 0.56 2.16 0.04 -2.13 2.96 0.72 -2.89 118.68 120.10 1pqs s LEU 849 Ca 0.74 -0.47 0.06 0.00 -0.22 0.00 0.00 54.13 54.24 1pqs s LEU 849 Cb -0.65 -0.71 -0.02 0.00 0.50 0.00 0.00 46.19 45.30 1pqs s LEU 849 CO 0.42 0.08 -0.16 0.20 -1.32 0.00 0.00 176.35 175.57 1pqs s ASN 850 N -1.11 1.92 -0.07 3.68 0.01 0.91 -0.13 114.94 120.14 1pqs s ASN 850 Ca 0.03 -0.48 0.03 0.00 -0.71 0.00 0.00 52.86 51.73 1pqs s ASN 850 Cb -0.08 -0.14 0.01 0.00 0.41 0.00 0.00 41.25 41.46 1pqs s ASN 850 CO 0.01 0.07 -0.14 -0.63 -1.51 0.00 0.00 177.10 174.91 1pqs s ILE 851 N -0.84 1.25 -0.16 0.60 -1.09 0.21 0.44 121.20 121.61 1pqs s ILE 851 Ca 0.03 -0.55 -0.04 0.00 -2.23 0.00 0.00 60.65 57.86 1pqs s ILE 851 Cb -0.08 -1.13 -0.03 0.00 -1.58 0.00 0.00 42.46 39.64 1pqs s ILE 851 CO 0.01 0.38 -0.02 -0.60 -1.23 0.00 0.00 174.94 173.49 1pqs s ARG 852 N 0.59 3.73 -0.12 2.79 3.52 0.87 -0.52 118.95 129.81 1pqs s ARG 852 Ca -0.15 -0.48 -0.13 0.00 -0.13 0.00 0.00 55.73 54.84 1pqs s ARG 852 Cb -0.16 -2.98 -0.05 0.00 -1.56 0.00 0.00 34.95 30.20 1pqs s ARG 852 CO 0.04 0.24 0.30 -0.51 -0.81 0.00 0.00 175.30 174.56 1pqs s LEU 853 N 0.39 4.31 0.00 -0.88 2.01 -1.23 -1.96 118.68 121.32 1pqs s LEU 853 Ca -0.02 0.60 0.00 0.00 0.01 0.00 0.00 54.13 54.71 1pqs s LEU 853 Cb -0.14 -2.38 0.00 0.00 0.01 0.00 0.00 46.19 43.68 1pqs s LEU 853 CO 0.02 0.18 0.00 0.00 1.01 0.00 0.00 176.35 177.57