#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 4.15 0.20 1.43 -1.05 -1.26 -4.67 118.70 117.50 1pqs s GLU 779 Ca 0.00 2.49 -0.30 0.00 -0.15 0.00 0.00 54.97 57.01 1pqs s GLU 779 Cb 0.00 -4.05 -0.08 0.00 -0.44 0.00 0.00 34.13 29.56 1pqs s GLU 779 CO 0.00 -0.91 1.04 -1.50 0.95 0.00 0.00 175.26 174.85 1pqs s ILE 780 N 4.14 3.94 0.05 1.83 1.10 -1.26 -2.97 121.20 128.02 1pqs s ILE 780 Ca 0.83 1.76 0.06 0.00 -0.51 0.00 0.00 60.65 62.80 1pqs s ILE 780 Cb -0.40 -4.13 -0.02 0.00 0.15 0.00 0.00 42.46 38.06 1pqs s ILE 780 CO 0.38 0.35 -0.17 0.12 -2.11 0.00 0.00 174.94 173.50 1pqs s PHE 781 N -0.57 1.48 -0.07 3.50 5.36 0.38 -4.94 117.98 123.12 1pqs s PHE 781 Ca 0.46 -0.37 0.02 0.00 -0.96 0.00 0.00 56.93 56.09 1pqs s PHE 781 Cb -0.28 -0.87 0.01 0.00 -0.34 0.00 0.00 43.02 41.54 1pqs s PHE 781 CO 0.35 0.07 -0.14 0.99 -1.46 0.00 0.00 175.22 175.02 1pqs s THR 782 N -0.87 1.28 -0.06 0.12 2.01 -1.26 0.67 115.64 117.54 1pqs s THR 782 Ca 0.04 -0.56 -0.14 0.00 0.31 0.00 0.00 61.69 61.34 1pqs s THR 782 Cb -0.08 -1.16 0.03 0.00 0.01 0.00 0.00 72.50 71.29 1pqs s THR 782 CO 0.02 0.39 0.33 -0.22 -0.69 0.00 0.00 174.62 174.44 1pqs s LEU 783 N 0.64 0.76 -0.16 4.42 2.96 0.30 -4.99 118.68 122.61 1pqs s LEU 783 Ca -0.15 0.31 0.00 0.00 -0.22 0.00 0.00 54.13 54.07 1pqs s LEU 783 Cb -0.16 1.26 0.03 0.00 0.50 0.00 0.00 46.19 47.83 1pqs s LEU 783 CO 0.04 -0.34 -0.10 -0.22 -1.32 0.00 0.00 176.35 174.42 1pqs s LEU 784 N -0.80 1.70 0.47 -0.68 0.20 -1.26 -0.89 118.68 117.42 1pqs s LEU 784 Ca -0.09 -0.58 -0.22 0.00 0.69 0.00 0.00 54.13 53.93 1pqs s LEU 784 Cb -0.04 -1.05 -0.07 0.00 -0.43 0.00 0.00 46.19 44.59 1pqs s LEU 784 CO 0.03 -0.12 1.16 0.68 -0.29 0.00 0.00 176.35 177.81 1pqs s VAL 785 N 1.55 3.11 0.07 1.68 -7.23 -1.22 -5.01 120.40 113.36 1pqs s VAL 785 Ca 0.03 0.81 -0.18 0.00 -1.81 0.00 0.00 61.98 60.83 1pqs s VAL 785 Cb -0.14 -3.40 0.04 0.00 0.56 0.00 0.00 36.38 33.44 1pqs s VAL 785 CO -0.09 -0.03 0.43 -1.83 -0.31 0.00 0.00 175.10 173.26 1pqs s GLU 786 N -2.79 0.99 -1.09 4.82 -1.05 -1.26 -4.92 118.70 113.40 1pqs s GLU 786 Ca 0.65 -0.45 -0.07 0.00 -0.15 0.00 0.00 54.97 54.95 1pqs s GLU 786 Cb -0.28 0.44 0.06 0.00 -0.44 0.00 0.00 34.13 33.91 1pqs s GLU 786 CO 0.33 -0.36 0.32 0.36 0.95 0.00 0.00 175.26 176.87 1pqs n LYS 787 N 0.26 -2.91 -3.47 -4.83 2.85 -1.26 -3.14 118.16 105.65 1pqs n LYS 787 Ca -0.18 0.41 -0.19 0.00 -1.05 0.00 0.00 58.31 57.30 1pqs n LYS 787 Cb 0.61 -5.05 0.01 0.00 -0.65 0.00 0.00 35.03 29.94 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 -3.62 -5.96 -1.67 0.58 0.31 -1.26 -4.79 118.33 101.92 1pqs n VAL 788 Ca -0.03 0.03 -0.48 0.00 -0.01 0.00 0.00 64.34 63.85 1pqs n VAL 788 Cb 0.54 -4.50 -0.05 0.00 -0.91 0.00 0.00 33.84 28.93 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 -1.75 2.21 -0.45 3.52 8.01 -1.19 -4.85 117.44 122.94 1pqs n TRP 789 Ca -0.16 0.22 -0.06 0.00 -1.31 0.00 0.00 57.50 56.19 1pqs n TRP 789 Cb 0.62 -2.56 0.02 0.00 -2.01 0.00 0.00 31.31 27.38 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 4.63 5.36 0.00 -0.99 6.94 -1.26 -4.81 115.26 125.13 1pqs n ASN 790 Ca 0.20 -2.60 0.00 0.00 -0.02 0.00 0.00 54.58 52.16 1pqs n ASN 790 Cb 0.27 -1.02 0.00 0.00 -2.36 0.00 0.00 39.78 36.67 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 0.94 0.00 -0.07 -2.53 7.35 -1.26 -4.50 117.46 117.38 1pqs n PHE 791 Ca 0.11 0.00 -0.08 0.00 -0.76 0.00 0.00 57.45 56.72 1pqs n PHE 791 Cb 0.56 0.00 -0.01 0.00 0.35 0.00 0.00 39.48 40.38 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 0.16 -0.79 -2.13 3.58 -1.99 0.47 116.42 115.72 1pqs h ASP 792 Ca 0.00 0.02 -0.02 0.00 0.42 0.00 0.00 57.03 57.45 1pqs h ASP 792 Cb 0.00 -0.01 -0.04 0.00 1.72 0.00 0.00 39.33 41.01 1pqs h ASP 792 CO 0.00 0.13 0.43 0.44 -2.88 0.00 0.00 179.24 177.35 1pqs h ASP 793 N 0.26 0.99 -0.24 2.28 3.32 -1.91 0.10 116.42 121.23 1pqs h ASP 793 Ca 0.12 -0.10 -0.01 0.00 0.02 0.00 0.00 57.03 57.05 1pqs h ASP 793 Cb 0.06 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.35 1pqs h ASP 793 CO -0.10 0.81 0.11 0.25 -1.72 0.00 0.00 179.24 178.59 1pqs h LEU 794 N 1.10 0.32 -0.62 1.55 5.85 -1.68 -0.82 115.31 121.02 1pqs h LEU 794 Ca 0.28 -0.14 -0.04 0.00 0.84 0.00 0.00 57.88 58.81 1pqs h LEU 794 Cb 0.04 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 40.96 1pqs h LEU 794 CO -0.04 0.37 0.21 0.40 -0.34 0.00 0.00 178.44 179.04 1pqs h ILE 795 N 0.25 1.24 -0.82 4.05 1.08 0.29 -0.56 117.51 123.05 1pqs h ILE 795 Ca 0.08 -0.79 -0.01 0.00 -0.39 0.00 0.00 64.86 63.75 1pqs h ILE 795 Cb 0.14 0.60 -0.04 0.00 -3.07 0.00 0.00 36.82 34.45 1pqs h ILE 795 CO -0.01 0.30 0.46 0.24 -0.69 0.00 0.00 178.15 178.45 1pqs h MET 796 N 0.87 1.13 -0.52 2.37 2.86 -0.60 0.56 114.93 121.60 1pqs h MET 796 Ca 0.20 -0.13 -0.03 0.00 -2.06 0.00 0.00 59.70 57.69 1pqs h MET 796 Cb 0.26 -0.23 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 1pqs h MET 796 CO -0.01 0.82 0.21 0.00 1.06 0.00 0.00 176.91 179.00 1pqs h ALA 797 N 1.24 0.67 0.18 6.32 0.00 -0.83 -0.73 119.26 126.11 1pqs h ALA 797 Ca 0.29 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 1pqs h ALA 797 Cb 0.01 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.60 1pqs h ALA 797 CO -0.05 0.28 -0.09 0.82 0.00 0.00 0.00 179.25 180.21 1pqs h ILE 798 N 0.70 0.85 -0.12 0.00 2.04 -0.34 -0.97 117.51 119.67 1pqs h ILE 798 Ca 0.17 -0.10 0.03 0.00 1.00 0.00 0.00 64.86 65.97 1pqs h ILE 798 Cb 0.18 0.90 -0.03 0.00 -0.74 0.00 0.00 36.82 37.14 1pqs h ILE 798 CO -0.02 0.02 -0.06 0.78 0.00 0.00 0.00 178.15 178.87 1pqs h ASN 799 N -0.29 -0.21 -0.20 1.72 -0.26 0.29 0.15 115.58 116.78 1pqs h ASN 799 Ca -0.02 0.05 -0.03 0.00 -0.56 0.00 0.00 56.30 55.74 1pqs h ASN 799 Cb 0.22 0.12 -0.01 0.00 -1.06 0.00 0.00 38.32 37.59 1pqs h ASN 799 CO 0.04 -0.09 0.03 0.77 -1.06 0.00 0.00 177.43 177.12 1pqs h SER 800 N -0.06 0.32 -0.37 5.81 4.64 -1.10 -1.03 113.55 121.76 1pqs h SER 800 Ca 0.07 -0.27 -0.10 0.00 -0.47 0.00 0.00 61.79 61.01 1pqs h SER 800 Cb 0.16 -0.09 -0.01 0.00 -0.31 0.00 0.00 62.40 62.16 1pqs h SER 800 CO -0.16 0.51 -0.18 0.50 -0.87 0.00 0.00 176.83 176.64 1pqs h LYS 801 N 0.12 0.77 -0.19 4.77 3.64 -1.04 -3.24 116.57 121.40 1pqs h LYS 801 Ca 0.06 -0.34 -0.21 0.00 -1.27 0.00 0.00 60.65 58.89 1pqs h LYS 801 Cb 0.33 -0.02 0.01 0.00 -0.41 0.00 0.00 32.23 32.14 1pqs h LYS 801 CO 0.01 0.96 -0.72 0.82 -2.27 0.00 0.00 179.45 178.25 1pqs h ILE 802 N 0.57 1.28 -1.60 2.00 2.04 -0.73 -3.44 117.51 117.62 1pqs h ILE 802 Ca 0.08 -1.91 -0.60 0.00 1.00 0.00 0.00 64.86 63.44 1pqs h ILE 802 Cb 0.72 1.88 -0.01 0.00 -0.74 0.00 0.00 36.82 38.68 1pqs h ILE 802 CO 0.05 0.61 1.50 -1.54 0.00 0.00 0.00 178.15 178.77 1pqs n SER 803 N -3.95 2.72 -0.10 1.72 3.41 -0.39 -4.75 113.62 112.27 1pqs n SER 803 Ca -0.07 0.18 -0.13 0.00 -0.26 0.00 0.00 58.87 58.59 1pqs n SER 803 Cb 0.71 -1.45 -0.11 0.00 -0.26 0.00 0.00 64.21 63.10 1pqs n SER 803 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1pqs n ASN 804 N 11.62 1.91 0.00 4.04 4.05 -1.26 -4.86 115.26 130.77 1pqs n ASN 804 Ca 0.35 -0.09 0.00 0.00 0.45 0.00 0.00 54.58 55.30 1pqs n ASN 804 Cb 0.38 -0.00 0.00 0.00 1.23 0.00 0.00 39.78 41.39 1pqs n ASN 804 CO 0.00 0.00 0.00 0.41 -3.05 0.00 0.00 177.26 174.62 1pqs n THR 805 N -3.00 0.00 -2.53 -0.44 -1.04 -1.26 -4.93 114.28 101.08 1pqs n THR 805 Ca -0.35 0.42 -0.01 0.00 -2.04 0.00 0.00 64.05 62.07 1pqs n THR 805 Cb 0.95 -1.39 0.05 0.00 -1.82 0.00 0.00 70.33 68.12 1pqs n THR 805 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1pqs n HIS 806 N 0.00 -0.83 -3.64 -1.42 1.44 -1.26 -5.14 115.22 104.37 1pqs n HIS 806 Ca 0.00 -0.69 -0.05 0.00 -2.01 0.00 0.00 57.72 54.96 1pqs n HIS 806 Cb 0.00 0.95 -0.07 0.00 0.12 0.00 0.00 29.99 30.99 1pqs n HIS 806 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 1pqs s ASN 807 N -0.47 -0.21 0.31 4.39 2.20 -1.26 -5.14 114.94 114.76 1pqs s ASN 807 Ca 0.04 0.37 -0.29 0.00 -0.94 0.00 0.00 52.86 52.04 1pqs s ASN 807 Cb 0.18 0.37 -0.11 0.00 -2.00 0.00 0.00 41.25 39.69 1pqs s ASN 807 CO -0.05 -0.08 1.53 0.20 -2.94 0.00 0.00 177.10 175.75 1pqs s ASN 808 N -0.06 6.44 0.56 3.54 0.02 -1.26 -4.76 114.94 119.42 1pqs s ASN 808 Ca 0.06 2.91 0.25 0.00 -1.02 0.00 0.00 52.86 55.06 1pqs s ASN 808 Cb -0.04 -2.64 1.52 0.00 0.02 0.00 0.00 41.25 40.10 1pqs s ASN 808 CO -0.11 -0.85 2.09 0.78 0.02 0.00 0.00 177.10 179.04 1pqs h ASN 809 N 4.39 0.00 0.00 -1.22 4.21 -1.94 -3.45 115.58 117.57 1pqs h ASN 809 Ca -0.48 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.03 1pqs h ASN 809 Cb 1.22 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.42 1pqs h ASN 809 CO 0.75 0.00 0.00 -0.38 -1.29 0.00 0.00 177.43 176.51 1pqs n ILE 810 N -4.11 0.00 -3.68 2.81 2.08 -1.26 -4.67 119.36 110.54 1pqs n ILE 810 Ca 0.02 0.00 -0.09 0.00 0.56 0.00 0.00 62.75 63.24 1pqs n ILE 810 Cb 0.33 0.00 -0.09 0.00 -0.75 0.00 0.00 39.64 39.13 1pqs n ILE 810 CO 0.00 0.00 0.00 -0.44 0.56 0.00 0.00 176.55 176.67 1pqs s SER 811 N 0.00 -0.67 0.00 4.38 0.01 -1.26 -5.00 113.70 111.16 1pqs s SER 811 Ca 0.00 1.12 -0.02 0.00 1.31 0.00 0.00 55.95 58.36 1pqs s SER 811 Cb 0.00 1.00 -0.07 0.00 0.21 0.00 0.00 66.02 67.16 1pqs s SER 811 CO 0.00 -0.21 2.30 -2.65 0.41 0.00 0.00 173.24 173.09 1pqs n PRO 812 N 4.22 1.19 -1.18 12.44 -0.02 -1.26 -4.87 135.00 145.52 1pqs n PRO 812 Ca -0.22 -0.25 0.00 0.00 -2.02 0.00 0.00 63.50 61.01 1pqs n PRO 812 Cb 0.57 -1.28 0.00 0.00 -0.02 0.00 0.00 33.50 32.76 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 1.80 -3.88 -1.01 4.25 2.08 -1.26 -4.54 119.36 116.79 1pqs n ILE 813 Ca 0.11 1.68 -0.16 0.00 0.56 0.00 0.00 62.75 64.94 1pqs n ILE 813 Cb 0.58 -2.36 -0.03 0.00 -0.75 0.00 0.00 39.64 37.07 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 -1.15 2.84 -2.71 1.39 -2.24 -1.26 -3.63 114.28 107.52 1pqs n THR 814 Ca 0.00 -1.81 -0.08 0.00 -2.27 0.00 0.00 64.05 59.89 1pqs n THR 814 Cb 0.06 -1.55 0.11 0.00 -2.10 0.00 0.00 70.33 66.84 1pqs n THR 814 CO 0.00 0.00 0.00 2.29 -0.57 0.00 0.00 175.07 176.79 1pqs n LYS 815 N 1.07 1.16 -2.05 -0.78 -0.00 -1.26 -4.98 118.16 111.32 1pqs n LYS 815 Ca 0.33 -1.97 -0.38 0.00 -0.00 0.00 0.00 58.31 56.29 1pqs n LYS 815 Cb 0.62 -0.32 0.01 0.00 -0.00 0.00 0.00 35.03 35.35 1pqs n LYS 815 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.40 178.36 1pqs s ILE 816 N -0.08 2.65 0.03 0.58 -4.36 -1.24 -4.67 121.20 114.10 1pqs s ILE 816 Ca 0.23 0.48 0.06 0.00 -0.26 0.00 0.00 60.65 61.16 1pqs s ILE 816 Cb 0.39 -3.24 -0.02 0.00 1.25 0.00 0.00 42.46 40.83 1pqs s ILE 816 CO -0.07 -0.01 -0.18 -0.75 0.24 0.00 0.00 174.94 174.16 1pqs s LYS 817 N -2.81 1.27 0.05 0.37 2.20 -0.91 -2.57 119.74 117.34 1pqs s LYS 817 Ca 0.67 -0.82 0.06 0.00 -0.36 0.00 0.00 55.97 55.52 1pqs s LYS 817 Cb -0.34 -1.32 -0.02 0.00 -1.51 0.00 0.00 37.83 34.64 1pqs s LYS 817 CO 0.40 0.34 -0.17 1.52 -0.36 0.00 0.00 175.35 177.08 1pqs s TYR 818 N -0.73 1.49 0.06 4.03 -0.85 0.22 0.03 117.35 121.60 1pqs s TYR 818 Ca 0.06 -0.37 0.06 0.00 -0.52 0.00 0.00 57.07 56.29 1pqs s TYR 818 Cb -0.08 -0.88 -0.03 0.00 0.38 0.00 0.00 41.96 41.36 1pqs s TYR 818 CO 0.01 0.07 -0.16 -1.14 -1.52 0.00 0.00 175.55 172.81 1pqs s GLN 819 N -1.26 1.02 0.03 -3.49 0.74 0.22 -0.97 119.66 115.95 1pqs s GLN 819 Ca 0.04 -0.91 0.07 0.00 0.05 0.00 0.00 55.36 54.62 1pqs s GLN 819 Cb -0.08 -1.09 -0.02 0.00 1.10 0.00 0.00 33.01 32.91 1pqs s GLN 819 CO 0.02 0.26 -0.21 0.16 -0.55 0.00 0.00 175.29 174.97 1pqs s ASP 820 N -1.42 2.53 0.55 6.67 -4.77 -0.93 -0.09 116.67 119.21 1pqs s ASP 820 Ca 0.03 -0.50 0.34 0.00 -3.30 0.00 0.00 52.55 49.12 1pqs s ASP 820 Cb -0.09 -0.23 1.51 0.00 -1.09 0.00 0.00 42.92 43.02 1pqs s ASP 820 CO 0.02 0.19 1.82 -0.08 0.70 0.00 0.00 175.17 177.83 1pqs h GLU 821 N 5.03 0.00 -0.72 2.11 4.81 -1.87 0.21 114.58 124.15 1pqs h GLU 821 Ca -0.42 0.00 0.14 0.00 -0.13 0.00 0.00 59.36 58.95 1pqs h GLU 821 Cb 1.15 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 30.49 1pqs h GLU 821 CO 0.45 0.00 0.48 0.22 -0.73 0.00 0.00 179.01 179.43 1pqs h ASP 822 N 0.00 0.35 0.00 1.04 3.58 -1.95 -3.45 116.42 115.99 1pqs h ASP 822 Ca 0.49 0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.96 1pqs h ASP 822 Cb 2.02 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 43.02 1pqs h ASP 822 CO -0.01 0.18 0.00 0.61 -2.88 0.00 0.00 179.24 177.15 1pqs n GLY 823 N -1.53 0.98 3.05 -0.78 0.00 0.72 -5.15 105.19 102.47 1pqs n GLY 823 Ca 0.13 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.00 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 -0.30 0.98 -0.11 1.61 -1.08 -1.17 -4.99 116.67 111.62 1pqs s ASP 824 Ca 0.00 -0.37 0.01 0.00 -0.52 0.00 0.00 52.55 51.67 1pqs s ASP 824 Cb 0.00 -0.04 0.02 0.00 -1.46 0.00 0.00 42.92 41.44 1pqs s ASP 824 CO 0.00 -0.05 -0.13 0.12 0.52 0.00 0.00 175.17 175.63 1pqs s PHE 825 N -0.81 1.83 -0.02 -5.34 2.19 -1.26 -2.18 117.98 112.40 1pqs s PHE 825 Ca -0.03 -0.87 -0.15 0.00 0.33 0.00 0.00 56.93 56.21 1pqs s PHE 825 Cb -0.07 -1.36 0.02 0.00 -1.31 0.00 0.00 43.02 40.31 1pqs s PHE 825 CO 0.00 -0.48 0.32 0.54 1.83 0.00 0.00 175.22 177.44 1pqs s VAL 826 N 1.12 0.05 -0.05 3.12 0.11 -0.15 -5.00 120.40 119.61 1pqs s VAL 826 Ca -0.04 -0.45 0.06 0.00 -2.93 0.00 0.00 61.98 58.61 1pqs s VAL 826 Cb -0.14 -0.62 -0.01 0.00 -1.53 0.00 0.00 36.38 34.07 1pqs s VAL 826 CO -0.03 -0.25 -0.23 0.54 -3.33 0.00 0.00 175.10 171.81 1pqs s VAL 827 N -1.30 1.85 0.14 2.04 0.11 -1.26 0.68 120.40 122.66 1pqs s VAL 827 Ca -0.13 -0.96 0.06 0.00 -2.93 0.00 0.00 61.98 58.02 1pqs s VAL 827 Cb -0.05 -1.56 -0.04 0.00 -1.53 0.00 0.00 36.38 33.20 1pqs s VAL 827 CO 0.04 0.52 -0.15 -1.48 -3.33 0.00 0.00 175.10 170.71 1pqs s LEU 828 N -0.18 2.43 0.00 2.54 0.05 -1.06 -4.95 118.68 117.50 1pqs s LEU 828 Ca -0.01 -0.84 0.00 0.00 0.05 0.00 0.00 54.13 53.32 1pqs s LEU 828 Cb -0.12 -0.59 0.00 0.00 -2.05 0.00 0.00 46.19 43.42 1pqs s LEU 828 CO 0.02 -0.14 0.00 0.61 -0.55 0.00 0.00 176.35 176.30 1pqs n GLY 829 N 0.39 0.00 1.52 -3.48 0.00 -1.26 -4.15 105.19 98.21 1pqs n GLY 829 Ca -0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.88 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 0.00 0.00 0.00 1.61 7.64 -1.26 -5.10 113.62 116.51 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 -2.21 0.00 -0.17 6.43 2.03 -1.26 -4.96 116.55 116.41 1pqs n ASP 831 Ca 0.00 0.00 -0.03 0.00 0.52 0.00 0.00 54.79 55.28 1pqs n ASP 831 Cb 0.00 0.00 0.18 0.00 -0.72 0.00 0.00 41.12 40.58 1pqs n ASP 831 CO 0.00 0.00 0.00 -0.33 -1.92 0.00 0.00 177.20 174.95 1pqs h GLU 832 N 0.00 0.92 -0.51 -0.67 4.39 -1.99 0.31 114.58 117.04 1pqs h GLU 832 Ca 0.00 -0.16 0.04 0.00 0.34 0.00 0.00 59.36 59.58 1pqs h GLU 832 Cb 0.00 -0.15 -0.04 0.00 -0.10 0.00 0.00 28.75 28.45 1pqs h GLU 832 CO 0.00 0.77 0.27 0.38 -1.16 0.00 0.00 179.01 179.26 1pqs h ASP 833 N 0.90 0.39 -0.35 1.42 3.04 -1.97 0.55 116.42 120.40 1pqs h ASP 833 Ca 0.21 0.02 -0.08 0.00 -3.24 0.00 0.00 57.03 53.94 1pqs h ASP 833 Cb 0.20 -0.05 -0.01 0.00 -1.04 0.00 0.00 39.33 38.43 1pqs h ASP 833 CO -0.02 0.27 -0.10 -0.25 -2.04 0.00 0.00 179.24 177.10 1pqs h TRP 834 N 0.52 0.78 -0.88 4.15 -0.00 -1.85 -1.94 115.95 116.74 1pqs h TRP 834 Ca 0.22 -0.17 0.06 0.00 -0.00 0.00 0.00 58.89 58.99 1pqs h TRP 834 Cb 0.11 -0.19 -0.06 0.00 -0.00 0.00 0.00 29.16 29.02 1pqs h TRP 834 CO -0.09 0.86 0.55 -0.91 -0.00 0.00 0.00 178.44 178.84 1pqs h ASN 835 N 0.48 0.87 -0.32 2.65 2.35 -0.12 0.10 115.58 121.59 1pqs h ASN 835 Ca 0.09 0.01 -0.00 0.00 -0.55 0.00 0.00 56.30 55.85 1pqs h ASN 835 Cb 0.62 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 38.80 1pqs h ASN 835 CO 0.04 0.56 0.20 0.58 -1.65 0.00 0.00 177.43 177.15 1pqs h VAL 836 N 1.00 1.11 -0.28 2.81 2.07 0.24 -0.14 116.25 123.06 1pqs h VAL 836 Ca 0.38 -0.25 0.03 0.00 0.82 0.00 0.00 66.70 67.68 1pqs h VAL 836 Cb 0.15 0.70 -0.03 0.00 -1.52 0.00 0.00 31.29 30.59 1pqs h VAL 836 CO -0.17 0.11 0.10 0.00 0.02 0.00 0.00 177.57 177.63 1pqs h ALA 837 N 1.08 0.32 -0.25 1.67 0.00 -0.43 0.32 119.26 121.97 1pqs h ALA 837 Ca 0.12 0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.09 1pqs h ALA 837 Cb 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 1pqs h ALA 837 CO -0.02 -0.30 0.04 0.87 0.00 0.00 0.00 179.25 179.83 1pqs h LYS 838 N 0.23 0.13 -0.48 0.00 1.57 -0.50 0.27 116.57 117.78 1pqs h LYS 838 Ca 0.13 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.87 1pqs h LYS 838 Cb 0.09 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.35 1pqs h LYS 838 CO -0.13 0.08 0.19 0.93 -0.57 0.00 0.00 179.45 179.96 1pqs h GLU 839 N 0.13 0.72 -0.35 3.15 5.08 -0.63 0.73 114.58 123.42 1pqs h GLU 839 Ca 0.12 -0.13 0.07 0.00 -1.00 0.00 0.00 59.36 58.41 1pqs h GLU 839 Cb 0.13 -0.12 -0.06 0.00 0.50 0.00 0.00 28.75 29.20 1pqs h GLU 839 CO -0.16 0.65 -0.05 1.98 -1.00 0.00 0.00 179.01 180.42 1pqs h MET 840 N 0.64 0.04 0.76 2.33 4.05 0.10 0.50 114.93 123.34 1pqs h MET 840 Ca 0.16 -0.00 -0.04 0.00 -0.28 0.00 0.00 59.70 59.54 1pqs h MET 840 Cb 0.20 -0.01 0.01 0.00 -0.80 0.00 0.00 31.60 31.00 1pqs h MET 840 CO -0.01 0.02 -0.37 -0.07 0.23 0.00 0.00 176.91 176.72 1pqs h LEU 841 N 0.04 -0.87 -0.24 3.39 3.38 -0.64 -1.87 115.31 118.51 1pqs h LEU 841 Ca 0.17 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.14 1pqs h LEU 841 Cb 0.25 0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 1pqs h LEU 841 CO -0.33 -0.56 0.08 0.00 0.09 0.00 0.00 178.44 177.71 1pqs h ALA 842 N -0.95 0.31 0.18 1.53 0.00 -0.59 -0.50 119.26 119.24 1pqs h ALA 842 Ca -0.10 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 1pqs h ALA 842 Cb 0.80 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1pqs h ALA 842 CO 0.17 -0.07 -0.09 0.93 0.00 0.00 0.00 179.25 180.20 1pqs h GLU 843 N 0.22 -0.23 0.53 0.00 4.39 -0.08 -3.35 114.58 116.05 1pqs h GLU 843 Ca 0.08 0.02 -0.03 0.00 0.34 0.00 0.00 59.36 59.77 1pqs h GLU 843 Cb 0.22 0.05 0.01 0.00 -0.10 0.00 0.00 28.75 28.93 1pqs h GLU 843 CO -0.00 0.07 -0.26 -0.91 -1.16 0.00 0.00 179.01 176.75 1pqs h ASN 844 N -0.54 -0.60 0.00 1.42 2.35 -1.36 -3.48 115.58 113.36 1pqs h ASN 844 Ca -0.02 -0.02 0.00 0.00 -0.55 0.00 0.00 56.30 55.70 1pqs h ASN 844 Cb 0.41 0.16 0.00 0.00 0.05 0.00 0.00 38.32 38.94 1pqs h ASN 844 CO 0.04 -0.20 0.00 -0.46 -1.65 0.00 0.00 177.43 175.16 1pqs n ASN 845 N -5.26 0.00 -4.65 5.81 0.23 -0.26 -5.09 115.26 106.04 1pqs n ASN 845 Ca -0.10 0.00 -0.31 0.00 -0.53 0.00 0.00 54.58 53.64 1pqs n ASN 845 Cb 0.30 0.00 0.17 0.00 -2.08 0.00 0.00 39.78 38.17 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 -0.44 0.00 -3.83 4.07 -0.80 -4.87 120.64 114.77 1pqs n GLU 846 Ca 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 57.16 57.04 1pqs n GLU 846 Cb 0.00 -2.34 0.00 0.00 -0.06 0.00 0.00 31.44 29.04 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 -4.04 0.35 -1.83 5.31 3.00 -1.26 -4.02 118.16 115.67 1pqs n LYS 847 Ca 0.12 0.00 -0.42 0.00 -0.00 0.00 0.00 58.31 58.01 1pqs n LYS 847 Cb 0.52 -0.11 -0.03 0.00 0.00 0.00 0.00 35.03 35.42 1pqs n LYS 847 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.40 177.52 1pqs s PHE 848 N -0.72 2.66 0.02 5.64 5.36 -1.26 -3.37 117.98 126.30 1pqs s PHE 848 Ca 0.00 0.33 0.05 0.00 -0.96 0.00 0.00 56.93 56.35 1pqs s PHE 848 Cb 0.00 -4.05 -0.02 0.00 -0.34 0.00 0.00 43.02 38.61 1pqs s PHE 848 CO 0.00 -4.10 -0.16 -1.17 -1.46 0.00 0.00 175.22 168.33 1pqs s LEU 849 N 1.86 2.11 0.05 6.12 2.96 -0.07 -2.78 118.68 128.93 1pqs s LEU 849 Ca 0.75 -0.38 0.06 0.00 -0.22 0.00 0.00 54.13 54.33 1pqs s LEU 849 Cb -0.45 -0.74 -0.02 0.00 0.50 0.00 0.00 46.19 45.47 1pqs s LEU 849 CO 0.33 0.12 -0.16 0.20 -1.32 0.00 0.00 176.35 175.52 1pqs s ASN 850 N -0.79 1.89 -0.09 3.68 0.01 0.87 -0.54 114.94 119.98 1pqs s ASN 850 Ca 0.04 -0.52 0.02 0.00 -0.71 0.00 0.00 52.86 51.70 1pqs s ASN 850 Cb -0.07 -0.12 0.01 0.00 0.41 0.00 0.00 41.25 41.49 1pqs s ASN 850 CO 0.01 0.04 -0.15 -0.63 -1.51 0.00 0.00 177.10 174.86 1pqs s ILE 851 N -0.94 1.41 -0.36 0.60 -1.09 0.21 0.70 121.20 121.72 1pqs s ILE 851 Ca 0.02 -0.61 -0.13 0.00 -2.23 0.00 0.00 60.65 57.70 1pqs s ILE 851 Cb -0.09 -1.28 -0.00 0.00 -1.58 0.00 0.00 42.46 39.51 1pqs s ILE 851 CO 0.02 0.42 0.25 -0.60 -1.23 0.00 0.00 174.94 173.80 1pqs s ARG 852 N 0.83 3.29 -1.00 2.79 3.52 0.10 -0.47 118.95 128.02 1pqs s ARG 852 Ca -0.10 -0.78 -0.03 0.00 -0.13 0.00 0.00 55.73 54.68 1pqs s ARG 852 Cb -0.15 -3.84 0.20 0.00 -1.56 0.00 0.00 34.95 29.60 1pqs s ARG 852 CO 0.01 -0.55 2.23 1.28 -0.81 0.00 0.00 175.30 177.47 1pqs n LEU 853 N 5.11 7.48 0.00 -0.88 7.99 -1.16 -2.13 117.00 133.40 1pqs n LEU 853 Ca -0.12 -4.89 0.06 0.00 -0.01 0.00 0.00 56.01 51.05 1pqs n LEU 853 Cb 0.49 -1.24 0.36 0.00 -0.11 0.00 0.00 43.42 42.92 1pqs n LEU 853 CO 0.38 1.95 0.58 0.00 -1.51 0.00 0.00 177.39 178.79