#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 4.14 -0.02 1.43 1.03 -1.26 -4.77 118.70 119.25 1pqs s GLU 779 Ca 0.00 2.58 -0.12 0.00 0.03 0.00 0.00 54.97 57.46 1pqs s GLU 779 Cb 0.00 -3.31 -0.05 0.00 -0.80 0.00 0.00 34.13 29.96 1pqs s GLU 779 CO 0.00 -0.78 0.34 -1.50 -1.33 0.00 0.00 175.26 171.99 1pqs s ILE 780 N 1.87 5.16 0.04 1.83 1.10 -1.26 -3.11 121.20 126.83 1pqs s ILE 780 Ca 0.77 0.62 0.06 0.00 -0.51 0.00 0.00 60.65 61.59 1pqs s ILE 780 Cb -0.47 -3.63 -0.02 0.00 0.15 0.00 0.00 42.46 38.49 1pqs s ILE 780 CO 0.34 0.54 -0.17 0.12 -2.11 0.00 0.00 174.94 173.66 1pqs s PHE 781 N -1.12 1.53 -0.08 3.50 5.36 0.27 -4.94 117.98 122.50 1pqs s PHE 781 Ca 0.23 -0.36 0.02 0.00 -0.96 0.00 0.00 56.93 55.86 1pqs s PHE 781 Cb -0.15 -0.91 0.01 0.00 -0.34 0.00 0.00 43.02 41.63 1pqs s PHE 781 CO 0.12 0.07 -0.15 -0.08 -1.46 0.00 0.00 175.22 173.72 1pqs s THR 782 N -0.83 1.34 -0.06 0.12 -1.32 -1.26 0.40 115.64 114.03 1pqs s THR 782 Ca 0.05 -0.59 -0.15 0.00 -1.21 0.00 0.00 61.69 59.78 1pqs s THR 782 Cb -0.08 -1.21 0.03 0.00 -1.51 0.00 0.00 72.50 69.73 1pqs s THR 782 CO 0.02 0.40 0.36 -0.22 -2.21 0.00 0.00 174.62 172.96 1pqs s LEU 783 N 0.67 0.66 -0.11 9.08 2.96 0.28 -4.98 118.68 127.23 1pqs s LEU 783 Ca -0.14 0.36 0.01 0.00 -0.22 0.00 0.00 54.13 54.15 1pqs s LEU 783 Cb -0.16 1.35 0.02 0.00 0.50 0.00 0.00 46.19 47.90 1pqs s LEU 783 CO 0.04 -0.34 -0.13 -0.76 -1.32 0.00 0.00 176.35 173.83 1pqs s LEU 784 N -0.77 1.59 0.20 -0.68 1.02 -1.26 -2.03 118.68 116.74 1pqs s LEU 784 Ca -0.09 -0.40 -0.30 0.00 0.02 0.00 0.00 54.13 53.36 1pqs s LEU 784 Cb -0.04 -1.02 -0.09 0.00 0.02 0.00 0.00 46.19 45.06 1pqs s LEU 784 CO 0.03 -0.03 1.35 0.68 0.02 0.00 0.00 176.35 178.40 1pqs s VAL 785 N 1.21 3.10 0.00 -1.59 -7.23 -1.26 -5.02 120.40 109.61 1pqs s VAL 785 Ca -0.03 0.90 0.00 0.00 -1.81 0.00 0.00 61.98 61.04 1pqs s VAL 785 Cb -0.14 -3.57 0.00 0.00 0.56 0.00 0.00 36.38 33.23 1pqs s VAL 785 CO -0.04 0.13 0.00 -0.62 -0.31 0.00 0.00 175.10 174.26 1pqs n GLU 786 N 2.73 0.00 -0.60 4.82 1.02 -1.26 -4.77 120.64 122.59 1pqs n GLU 786 Ca 0.07 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.11 1pqs n GLU 786 Cb 0.42 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.76 1pqs n GLU 786 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 1pqs n LYS 787 N 0.00 1.31 -2.78 3.49 0.00 -1.26 -4.58 118.16 114.34 1pqs n LYS 787 Ca 0.00 -0.73 -0.07 0.00 -0.00 0.00 0.00 58.31 57.50 1pqs n LYS 787 Cb 0.00 -1.91 0.01 0.00 -0.00 0.00 0.00 35.03 33.13 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 3.00-10.70 -1.87 0.58 0.31 -1.26 -4.90 118.33 103.49 1pqs n VAL 788 Ca 0.28 0.87 -0.42 0.00 -0.01 0.00 0.00 64.34 65.06 1pqs n VAL 788 Cb 0.44 -7.15 -0.03 0.00 -0.91 0.00 0.00 33.84 26.19 1pqs n VAL 788 CO 0.00 0.00 0.00 0.26 -1.32 0.00 0.00 176.83 175.77 1pqs s TRP 789 N -2.52 2.99 -0.20 3.52 0.51 -1.26 -4.89 118.94 117.09 1pqs s TRP 789 Ca 0.23 0.52 -0.02 0.00 -2.12 0.00 0.00 56.10 54.72 1pqs s TRP 789 Cb -0.07 -4.00 0.04 0.00 -0.81 0.00 0.00 33.47 28.64 1pqs s TRP 789 CO 0.73 -3.73 2.44 -1.71 -0.51 0.00 0.00 176.95 174.18 1pqs n ASN 790 N 4.04 5.96 0.00 2.95 5.15 -1.26 -4.79 115.26 127.31 1pqs n ASN 790 Ca 0.15 -2.81 0.00 0.00 -0.60 0.00 0.00 54.58 51.31 1pqs n ASN 790 Cb 0.37 -1.17 0.00 0.00 -0.53 0.00 0.00 39.78 38.45 1pqs n ASN 790 CO 0.00 0.00 0.00 0.33 1.40 0.00 0.00 177.26 178.99 1pqs n PHE 791 N 1.14 0.00 -0.28 1.20 7.35 -1.26 -4.29 117.46 121.31 1pqs n PHE 791 Ca 0.28 0.00 -0.05 0.00 -0.76 0.00 0.00 57.45 56.92 1pqs n PHE 791 Cb 0.61 0.00 0.06 0.00 0.35 0.00 0.00 39.48 40.50 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 1.00 -0.63 -2.13 3.32 -1.98 0.36 116.42 116.35 1pqs h ASP 792 Ca 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 57.03 56.93 1pqs h ASP 792 Cb 0.00 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.26 1pqs h ASP 792 CO 0.00 0.84 0.42 0.44 -1.72 0.00 0.00 179.24 179.21 1pqs h ASP 793 N 1.08 0.73 -0.31 6.45 3.32 -1.90 0.37 116.42 126.16 1pqs h ASP 793 Ca 0.27 -0.03 -0.03 0.00 0.02 0.00 0.00 57.03 57.26 1pqs h ASP 793 Cb 0.09 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.44 1pqs h ASP 793 CO -0.04 0.54 0.08 0.25 -1.72 0.00 0.00 179.24 178.35 1pqs h LEU 794 N 0.86 0.47 -0.68 1.55 5.85 -1.65 -0.26 115.31 121.45 1pqs h LEU 794 Ca 0.23 -0.23 -0.07 0.00 0.84 0.00 0.00 57.88 58.66 1pqs h LEU 794 Cb -0.09 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 40.79 1pqs h LEU 794 CO -0.05 0.58 0.17 0.40 -0.34 0.00 0.00 178.44 179.20 1pqs h ILE 795 N 0.35 1.26 -0.51 4.05 1.08 0.11 -0.00 117.51 123.84 1pqs h ILE 795 Ca 0.10 -0.95 0.00 0.00 -0.39 0.00 0.00 64.86 63.62 1pqs h ILE 795 Cb 0.29 0.57 -0.03 0.00 -3.07 0.00 0.00 36.82 34.58 1pqs h ILE 795 CO 0.00 0.36 0.33 0.24 -0.69 0.00 0.00 178.15 178.40 1pqs h MET 796 N 1.02 0.67 -0.36 2.37 2.86 -0.05 0.64 114.93 122.08 1pqs h MET 796 Ca 0.22 -0.04 -0.00 0.00 -2.06 0.00 0.00 59.70 57.81 1pqs h MET 796 Cb 0.36 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 31.85 1pqs h MET 796 CO 0.00 0.45 0.21 0.00 1.06 0.00 0.00 176.91 178.63 1pqs h ALA 797 N 1.18 0.46 0.23 6.32 0.00 -0.70 -1.12 119.26 125.63 1pqs h ALA 797 Ca 0.19 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.02 1pqs h ALA 797 Cb -0.07 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1pqs h ALA 797 CO -0.04 -0.02 -0.15 0.82 0.00 0.00 0.00 179.25 179.86 1pqs h ILE 798 N 0.47 0.67 -0.68 0.00 2.04 -0.49 -1.42 117.51 118.10 1pqs h ILE 798 Ca 0.13 0.00 0.12 0.00 1.00 0.00 0.00 64.86 66.11 1pqs h ILE 798 Cb 0.04 0.67 -0.09 0.00 -0.74 0.00 0.00 36.82 36.71 1pqs h ILE 798 CO -0.02 0.00 0.25 0.78 0.00 0.00 0.00 178.15 179.15 1pqs h ASN 799 N -0.37 0.22 0.03 1.72 -0.26 0.55 0.38 115.58 117.85 1pqs h ASN 799 Ca -0.02 0.10 -0.00 0.00 -0.56 0.00 0.00 56.30 55.82 1pqs h ASN 799 Cb 0.32 0.09 0.00 0.00 -1.06 0.00 0.00 38.32 37.67 1pqs h ASN 799 CO 0.01 0.10 -0.02 -1.28 -1.06 0.00 0.00 177.43 175.19 1pqs h SER 800 N 0.41 -0.04 -0.18 5.81 0.87 -1.05 -3.26 113.55 116.12 1pqs h SER 800 Ca 0.36 -0.26 -0.11 0.00 -1.23 0.00 0.00 61.79 60.55 1pqs h SER 800 Cb 0.51 0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 62.46 1pqs h SER 800 CO -0.37 0.24 -0.26 0.11 -0.53 0.00 0.00 176.83 176.02 1pqs h LYS 801 N -0.32 0.65 0.46 2.24 1.57 -0.50 -2.79 116.57 117.87 1pqs h LYS 801 Ca -0.00 -0.27 -0.01 0.00 -1.87 0.00 0.00 60.65 58.49 1pqs h LYS 801 Cb 0.30 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 1pqs h LYS 801 CO 0.01 0.85 -0.35 0.82 -0.57 0.00 0.00 179.45 180.21 1pqs h ILE 802 N 0.56 0.28 -0.09 1.86 1.08 -0.31 -3.42 117.51 117.48 1pqs h ILE 802 Ca 0.07 0.00 -0.24 0.00 -0.39 0.00 0.00 64.86 64.30 1pqs h ILE 802 Cb 0.75 0.28 -0.16 0.00 -3.07 0.00 0.00 36.82 34.61 1pqs h ILE 802 CO 0.06 0.00 -0.45 -1.20 -0.69 0.00 0.00 178.15 175.87 1pqs n SER 803 N -5.47 -1.97 0.00 1.72 7.64 -1.24 -4.92 113.62 109.38 1pqs n SER 803 Ca -0.11 -3.15 0.14 0.00 1.01 0.00 0.00 58.87 56.76 1pqs n SER 803 Cb 0.37 1.42 0.67 0.00 -1.01 0.00 0.00 64.21 65.66 1pqs n SER 803 CO 0.00 0.00 0.00 -0.46 -3.01 0.00 0.00 175.04 171.57 1pqs n ASN 804 N -0.05 0.00 -1.49 6.43 6.94 -1.05 -4.00 115.26 122.05 1pqs n ASN 804 Ca 0.03 0.15 0.00 0.00 -0.02 0.00 0.00 54.58 54.74 1pqs n ASN 804 Cb 0.76 -0.38 0.00 0.00 -2.36 0.00 0.00 39.78 37.80 1pqs n ASN 804 CO 0.00 0.00 0.00 1.07 -1.03 0.00 0.00 177.26 177.30 1pqs n THR 805 N -1.38 0.93 0.00 5.53 5.66 -1.26 -3.37 114.28 120.38 1pqs n THR 805 Ca 0.11 -0.19 0.00 0.00 -3.05 0.00 0.00 64.05 60.92 1pqs n THR 805 Cb 0.27 -1.11 0.00 0.00 -1.55 0.00 0.00 70.33 67.94 1pqs n THR 805 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1pqs n HIS 806 N 1.40 -0.20 -1.36 1.09 1.44 -1.26 -5.15 115.22 111.18 1pqs n HIS 806 Ca 0.00 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.71 1pqs n HIS 806 Cb 0.28 0.04 0.00 0.00 0.12 0.00 0.00 29.99 30.43 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 -1.25 0.30 -4.77 4.39 0.23 -1.22 -5.14 115.26 107.80 1pqs n ASN 807 Ca 0.00 0.00 -0.40 0.00 -0.53 0.00 0.00 54.58 53.65 1pqs n ASN 807 Cb 0.00 0.00 -0.01 0.00 -2.08 0.00 0.00 39.78 37.69 1pqs n ASN 807 CO 0.00 0.00 0.00 0.54 -0.93 0.00 0.00 177.26 176.87 1pqs s ASN 808 N 2.00 6.49 0.25 0.53 6.03 -1.26 -3.89 114.94 125.09 1pqs s ASN 808 Ca 0.00 2.62 0.25 0.00 -1.03 0.00 0.00 52.86 54.70 1pqs s ASN 808 Cb 0.00 -2.64 0.87 0.00 -3.03 0.00 0.00 41.25 36.45 1pqs s ASN 808 CO 0.00 -0.72 1.75 -0.55 -2.03 0.00 0.00 177.10 175.55 1pqs h ASN 809 N 2.90 0.00 0.00 3.54 7.08 -1.75 -3.48 115.58 123.87 1pqs h ASN 809 Ca -0.49 0.00 0.00 0.00 -3.08 0.00 0.00 56.30 52.73 1pqs h ASN 809 Cb 1.24 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 37.48 1pqs h ASN 809 CO 0.63 0.00 0.00 -0.38 -2.08 0.00 0.00 177.43 175.60 1pqs n ILE 810 N -2.32 0.00 0.00 6.14 2.08 -1.26 -4.78 119.36 119.22 1pqs n ILE 810 Ca 0.04 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.35 1pqs n ILE 810 Cb 0.36 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 39.25 1pqs n ILE 810 CO 0.00 0.00 0.00 -0.24 0.56 0.00 0.00 176.55 176.87 1pqs n SER 811 N 3.54 0.00 -2.62 4.38 2.88 -1.26 -5.01 113.62 115.53 1pqs n SER 811 Ca 0.00 0.00 -0.19 0.00 -1.33 0.00 0.00 58.87 57.35 1pqs n SER 811 Cb 0.00 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.38 1pqs n SER 811 CO 0.00 0.00 0.00 -2.65 -1.23 0.00 0.00 175.04 171.16 1pqs n PRO 812 N -0.29 2.15 0.00 -1.46 -0.02 -1.26 -4.72 135.00 129.41 1pqs n PRO 812 Ca 0.00 -1.25 0.00 0.00 -2.02 0.00 0.00 63.50 60.23 1pqs n PRO 812 Cb 0.00 -2.22 0.00 0.00 -0.02 0.00 0.00 33.50 31.26 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 3.19 0.00 0.00 4.25 2.08 -1.26 -3.94 119.36 123.67 1pqs n ILE 813 Ca 0.46 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.77 1pqs n ILE 813 Cb 0.47 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 39.36 1pqs n ILE 813 CO 0.00 0.00 0.00 1.07 0.56 0.00 0.00 176.55 178.18 1pqs n THR 814 N 0.00 0.00 0.15 1.39 5.66 -1.26 -5.02 114.28 115.21 1pqs n THR 814 Ca 0.00 0.00 -0.13 0.00 -3.05 0.00 0.00 64.05 60.87 1pqs n THR 814 Cb 0.00 0.00 -0.08 0.00 -1.55 0.00 0.00 70.33 68.70 1pqs n THR 814 CO 0.00 0.00 0.00 0.11 -3.05 0.00 0.00 175.07 172.13 1pqs h LYS 815 N 0.00 -0.39 -3.20 1.09 1.79 -1.90 -3.49 116.57 110.47 1pqs h LYS 815 Ca 0.00 0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.50 1pqs h LYS 815 Cb 0.00 0.09 0.00 0.00 -1.58 0.00 0.00 32.23 30.74 1pqs h LYS 815 CO 0.00 -0.08 -0.35 0.44 -1.08 0.00 0.00 179.45 178.38 1pqs n ILE 816 N -5.13 -2.07 -4.39 1.86 -5.35 -1.26 -4.45 119.36 98.57 1pqs n ILE 816 Ca -0.09 0.96 -0.22 0.00 -0.27 0.00 0.00 62.75 63.12 1pqs n ILE 816 Cb 0.26 -1.26 -0.13 0.00 -1.74 0.00 0.00 39.64 36.76 1pqs n ILE 816 CO 0.00 0.00 0.00 -0.54 -1.76 0.00 0.00 176.55 174.25 1pqs s LYS 817 N -2.02 1.08 0.04 6.28 1.02 -0.48 -3.02 119.74 122.65 1pqs s LYS 817 Ca 0.00 -0.92 0.07 0.00 0.02 0.00 0.00 55.97 55.13 1pqs s LYS 817 Cb 0.00 -1.17 -0.02 0.00 -0.52 0.00 0.00 37.83 36.11 1pqs s LYS 817 CO 0.00 0.29 -0.19 1.52 -0.92 0.00 0.00 175.35 176.05 1pqs s TYR 818 N -0.96 1.64 0.04 3.18 -0.85 0.18 -0.51 117.35 120.06 1pqs s TYR 818 Ca 0.04 -0.36 0.06 0.00 -0.52 0.00 0.00 57.07 56.28 1pqs s TYR 818 Cb -0.09 -0.98 -0.02 0.00 0.38 0.00 0.00 41.96 41.25 1pqs s TYR 818 CO 0.02 0.07 -0.16 -1.14 -1.52 0.00 0.00 175.55 172.82 1pqs s GLN 819 N -1.15 1.09 -0.03 -3.49 0.74 0.16 -0.29 119.66 116.69 1pqs s GLN 819 Ca 0.06 -0.82 0.05 0.00 0.05 0.00 0.00 55.36 54.69 1pqs s GLN 819 Cb -0.08 -1.14 -0.01 0.00 1.10 0.00 0.00 33.01 32.88 1pqs s GLN 819 CO 0.02 0.29 -0.18 0.16 -0.55 0.00 0.00 175.29 175.02 1pqs s ASP 820 N -1.16 2.19 -1.75 6.67 -4.77 -0.87 -0.73 116.67 116.26 1pqs s ASP 820 Ca 0.04 -0.35 0.00 0.00 -3.30 0.00 0.00 52.55 48.94 1pqs s ASP 820 Cb -0.08 -0.49 0.00 0.00 -1.09 0.00 0.00 42.92 41.26 1pqs s ASP 820 CO 0.01 0.18 0.00 1.21 0.70 0.00 0.00 175.17 177.28 1pqs n GLU 821 N 2.96 -1.58 -3.75 2.11 0.00 -1.12 -2.53 120.64 116.72 1pqs n GLU 821 Ca -0.17 0.98 -0.32 0.00 0.00 0.00 0.00 57.16 57.64 1pqs n GLU 821 Cb 0.53 -5.43 0.03 0.00 0.00 0.00 0.00 31.44 26.57 1pqs n GLU 821 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 1pqs n ASP 822 N -1.39 -4.56 0.00 4.31 -0.08 -1.26 -4.80 116.55 108.77 1pqs n ASP 822 Ca -0.19 -1.04 0.00 0.00 -1.51 0.00 0.00 54.79 52.05 1pqs n ASP 822 Cb 0.62 -3.18 0.00 0.00 2.34 0.00 0.00 41.12 40.90 1pqs n ASP 822 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1pqs n GLY 823 N -1.76 0.00 3.20 0.27 0.00 -1.05 -5.14 105.19 100.71 1pqs n GLY 823 Ca -0.12 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.75 2.07 -0.03 1.61 -1.08 -1.16 -5.00 116.67 112.32 1pqs s ASP 824 Ca 0.00 -0.51 0.05 0.00 -0.52 0.00 0.00 52.55 51.57 1pqs s ASP 824 Cb 0.00 -0.15 -0.01 0.00 -1.46 0.00 0.00 42.92 41.31 1pqs s ASP 824 CO 0.00 0.08 -0.18 -0.36 0.52 0.00 0.00 175.17 175.24 1pqs s PHE 825 N -0.87 1.71 0.02 -5.34 0.08 -1.26 -2.06 117.98 110.27 1pqs s PHE 825 Ca 0.04 -0.44 -0.00 0.00 0.12 0.00 0.00 56.93 56.65 1pqs s PHE 825 Cb -0.08 -1.14 -0.02 0.00 -0.57 0.00 0.00 43.02 41.21 1pqs s PHE 825 CO 0.02 -0.12 -0.02 0.08 -0.10 0.00 0.00 175.22 175.07 1pqs s VAL 826 N -0.12 0.11 -0.08 -0.44 1.01 0.60 -4.99 120.40 116.49 1pqs s VAL 826 Ca -0.00 -0.93 0.04 0.00 0.00 0.00 0.00 61.98 61.09 1pqs s VAL 826 Cb -0.10 -0.31 -0.00 0.00 0.00 0.00 0.00 36.38 35.97 1pqs s VAL 826 CO 0.01 -0.51 -0.22 -0.69 0.00 0.00 0.00 175.10 173.69 1pqs s VAL 827 N -1.54 1.85 0.10 2.92 1.01 -1.26 0.47 120.40 123.95 1pqs s VAL 827 Ca -0.15 -0.92 0.06 0.00 0.00 0.00 0.00 61.98 60.97 1pqs s VAL 827 Cb -0.09 -1.60 -0.03 0.00 0.00 0.00 0.00 36.38 34.66 1pqs s VAL 827 CO -0.01 0.52 -0.16 -1.48 0.00 0.00 0.00 175.10 173.96 1pqs s LEU 828 N 0.22 2.32 0.00 3.92 0.05 -1.17 -4.97 118.68 119.05 1pqs s LEU 828 Ca -0.13 -0.69 0.00 0.00 0.05 0.00 0.00 54.13 53.36 1pqs s LEU 828 Cb -0.16 -0.65 0.00 0.00 -2.05 0.00 0.00 46.19 43.33 1pqs s LEU 828 CO 0.06 -0.05 0.00 0.61 -0.55 0.00 0.00 176.35 176.42 1pqs n GLY 829 N 1.00 0.00 0.49 -3.48 0.00 -1.26 -4.73 105.19 97.20 1pqs n GLY 829 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.83 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 -5.03 113.62 116.58 1pqs n SER 830 Ca 0.00 -1.82 0.00 0.00 1.01 0.00 0.00 58.87 58.06 1pqs n SER 830 Cb 0.00 -0.16 0.00 0.00 -1.01 0.00 0.00 64.21 63.04 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 0.00 0.00 -0.30 6.43 -0.08 -1.26 -4.47 116.55 116.86 1pqs n ASP 831 Ca 0.00 0.00 0.05 0.00 -1.51 0.00 0.00 54.79 53.33 1pqs n ASP 831 Cb 0.66 0.00 0.20 0.00 2.34 0.00 0.00 41.12 44.32 1pqs n ASP 831 CO 0.00 0.00 0.00 -0.08 0.12 0.00 0.00 177.20 177.24 1pqs h GLU 832 N 0.00 0.74 -0.26 -0.67 4.81 -1.98 0.39 114.58 117.62 1pqs h GLU 832 Ca 0.00 -0.04 0.02 0.00 -0.13 0.00 0.00 59.36 59.21 1pqs h GLU 832 Cb 0.00 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.19 1pqs h GLU 832 CO 0.00 0.49 0.10 0.38 -0.73 0.00 0.00 179.01 179.25 1pqs h ASP 833 N 0.77 0.12 -0.45 1.04 3.04 -1.94 0.60 116.42 119.60 1pqs h ASP 833 Ca 0.43 0.02 -0.08 0.00 -3.24 0.00 0.00 57.03 54.17 1pqs h ASP 833 Cb 0.48 0.00 -0.02 0.00 -1.04 0.00 0.00 39.33 38.75 1pqs h ASP 833 CO -0.29 0.10 0.01 -0.25 -2.04 0.00 0.00 179.24 176.77 1pqs h TRP 834 N 0.22 0.91 0.04 4.15 -0.00 -1.56 -1.69 115.95 118.03 1pqs h TRP 834 Ca 0.11 -0.13 -0.00 0.00 -0.00 0.00 0.00 58.89 58.87 1pqs h TRP 834 Cb 0.07 -0.25 -0.00 0.00 -0.00 0.00 0.00 29.16 28.98 1pqs h TRP 834 CO -0.12 0.83 -0.03 -0.97 -0.00 0.00 0.00 178.44 178.15 1pqs h ASN 835 N 0.80 -0.07 -0.50 2.65 -1.24 0.60 0.11 115.58 117.93 1pqs h ASN 835 Ca 0.15 0.01 -0.04 0.00 0.71 0.00 0.00 56.30 57.13 1pqs h ASN 835 Cb 0.47 0.02 -0.03 0.00 0.73 0.00 0.00 38.32 39.51 1pqs h ASN 835 CO 0.02 -0.05 0.19 -0.37 -1.29 0.00 0.00 177.43 175.94 1pqs h VAL 836 N -0.07 1.21 -0.16 2.57 -1.51 -0.80 -1.23 116.25 116.25 1pqs h VAL 836 Ca -0.00 -0.68 -0.00 0.00 -1.23 0.00 0.00 66.70 64.79 1pqs h VAL 836 Cb 0.06 0.58 -0.01 0.00 -2.13 0.00 0.00 31.29 29.80 1pqs h VAL 836 CO -0.00 0.26 0.10 0.00 -1.23 0.00 0.00 177.57 176.70 1pqs h ALA 837 N 1.43 0.21 -0.28 5.19 0.00 -0.76 0.95 119.26 125.99 1pqs h ALA 837 Ca 0.18 -0.04 0.04 0.00 0.00 0.00 0.00 54.91 55.09 1pqs h ALA 837 Cb 0.19 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 17.88 1pqs h ALA 837 CO -0.01 -0.28 0.07 0.87 0.00 0.00 0.00 179.25 179.89 1pqs h LYS 838 N 0.18 0.17 -0.60 0.00 1.57 -0.21 0.29 116.57 117.97 1pqs h LYS 838 Ca 0.06 -0.01 0.01 0.00 -1.87 0.00 0.00 60.65 58.84 1pqs h LYS 838 Cb 0.03 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.27 1pqs h LYS 838 CO -0.01 0.11 0.39 0.93 -0.57 0.00 0.00 179.45 180.30 1pqs h GLU 839 N 0.17 0.76 0.40 3.15 5.08 -1.04 -1.60 114.58 121.51 1pqs h GLU 839 Ca 0.13 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.44 1pqs h GLU 839 Cb 0.13 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.19 1pqs h GLU 839 CO -0.16 0.50 -0.34 1.98 -1.00 0.00 0.00 179.01 179.99 1pqs h MET 840 N 0.78 -0.72 -0.11 2.33 4.05 -0.21 0.14 114.93 121.20 1pqs h MET 840 Ca 0.23 0.05 0.04 0.00 -0.28 0.00 0.00 59.70 59.73 1pqs h MET 840 Cb -0.06 0.16 -0.04 0.00 -0.80 0.00 0.00 31.60 30.86 1pqs h MET 840 CO -0.06 -0.48 -0.15 -0.07 0.23 0.00 0.00 176.91 176.38 1pqs h LEU 841 N -0.74 -0.46 0.26 3.39 3.38 -0.75 0.15 115.31 120.54 1pqs h LEU 841 Ca -0.03 0.08 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 1pqs h LEU 841 Cb 0.65 0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.62 1pqs h LEU 841 CO -0.02 -0.20 -0.13 0.00 0.09 0.00 0.00 178.44 178.18 1pqs h ALA 842 N 0.85 -0.35 -0.25 1.53 0.00 -1.20 0.10 119.26 119.94 1pqs h ALA 842 Ca 0.09 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 1pqs h ALA 842 Cb 0.32 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1pqs h ALA 842 CO -0.22 -0.57 -0.14 1.49 0.00 0.00 0.00 179.25 179.81 1pqs h GLU 843 N -0.60 0.53 -0.26 0.00 4.57 -0.68 -3.15 114.58 114.99 1pqs h GLU 843 Ca -0.04 -0.24 -0.11 0.00 -1.18 0.00 0.00 59.36 57.79 1pqs h GLU 843 Cb 0.43 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 29.00 1pqs h GLU 843 CO 0.06 0.80 -0.31 -0.91 -1.18 0.00 0.00 179.01 177.47 1pqs h ASN 844 N 0.25 0.55 0.00 1.04 -0.26 -0.77 -3.47 115.58 112.92 1pqs h ASN 844 Ca 0.05 -0.21 0.00 0.00 -0.56 0.00 0.00 56.30 55.58 1pqs h ASN 844 Cb 0.65 -0.15 0.00 0.00 -1.06 0.00 0.00 38.32 37.76 1pqs h ASN 844 CO 0.04 0.83 0.00 -0.46 -1.06 0.00 0.00 177.43 176.78 1pqs n ASN 845 N -4.08 0.00 -3.46 5.81 0.23 0.00 -4.95 115.26 108.81 1pqs n ASN 845 Ca -0.01 0.00 -0.36 0.00 -0.53 0.00 0.00 54.58 53.68 1pqs n ASN 845 Cb 0.45 0.00 -0.03 0.00 -2.08 0.00 0.00 39.78 38.13 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 -2.00 2.55 -0.12 -3.83 -0.58 -1.10 -4.71 120.64 110.85 1pqs n GLU 846 Ca 0.00 -2.03 -0.02 0.00 -0.42 0.00 0.00 57.16 54.69 1pqs n GLU 846 Cb 0.00 -2.86 0.02 0.00 -0.57 0.00 0.00 31.44 28.02 1pqs n GLU 846 CO 0.00 0.00 0.00 1.17 -0.48 0.00 0.00 177.13 177.82 1pqs n LYS 847 N 5.20 1.12 -3.23 3.49 4.81 -1.25 -4.43 118.16 123.87 1pqs n LYS 847 Ca 0.56 -0.28 -0.39 0.00 -0.87 0.00 0.00 58.31 57.33 1pqs n LYS 847 Cb 0.29 -1.11 -0.06 0.00 0.02 0.00 0.00 35.03 34.16 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 -0.30 3.41 -0.02 5.64 5.36 -1.26 -4.31 117.98 126.49 1pqs s PHE 848 Ca 0.05 0.84 0.05 0.00 -0.96 0.00 0.00 56.93 56.91 1pqs s PHE 848 Cb 0.04 -2.68 -0.01 0.00 -0.34 0.00 0.00 43.02 40.04 1pqs s PHE 848 CO 0.01 -0.05 -0.15 -1.17 -1.46 0.00 0.00 175.22 172.39 1pqs s LEU 849 N 1.45 1.99 0.04 6.12 2.96 -0.86 -2.80 118.68 127.59 1pqs s LEU 849 Ca 0.26 -0.29 0.05 0.00 -0.22 0.00 0.00 54.13 53.94 1pqs s LEU 849 Cb -0.16 -0.81 -0.02 0.00 0.50 0.00 0.00 46.19 45.70 1pqs s LEU 849 CO 0.10 0.18 -0.15 0.20 -1.32 0.00 0.00 176.35 175.35 1pqs s ASN 850 N -0.26 1.83 -0.10 3.68 0.01 0.09 -0.56 114.94 119.64 1pqs s ASN 850 Ca 0.04 -0.48 0.01 0.00 -0.71 0.00 0.00 52.86 51.71 1pqs s ASN 850 Cb -0.07 -0.12 0.02 0.00 0.41 0.00 0.00 41.25 41.49 1pqs s ASN 850 CO -0.00 0.05 -0.12 -0.63 -1.51 0.00 0.00 177.10 174.88 1pqs s ILE 851 N -0.87 1.29 -0.14 0.60 -1.09 0.16 0.40 121.20 121.56 1pqs s ILE 851 Ca 0.03 -0.51 -0.06 0.00 -2.23 0.00 0.00 60.65 57.88 1pqs s ILE 851 Cb -0.08 -1.21 -0.04 0.00 -1.58 0.00 0.00 42.46 39.55 1pqs s ILE 851 CO 0.01 0.40 0.05 -0.60 -1.23 0.00 0.00 174.94 173.58 1pqs s ARG 852 N 1.12 3.57 -0.14 2.79 3.52 0.33 -0.57 118.95 129.58 1pqs s ARG 852 Ca -0.05 -0.33 0.19 0.00 -0.13 0.00 0.00 55.73 55.41 1pqs s ARG 852 Cb -0.14 -3.07 -0.27 0.00 -1.56 0.00 0.00 34.95 29.90 1pqs s ARG 852 CO -0.03 0.49 0.21 1.28 -0.81 0.00 0.00 175.30 176.44 1pqs n LEU 853 N 2.83 0.00 0.00 -0.88 4.32 -1.18 -1.38 117.00 120.71 1pqs n LEU 853 Ca -0.18 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.81 1pqs n LEU 853 Cb 0.53 0.32 0.00 0.00 -1.62 0.00 0.00 43.42 42.65 1pqs n LEU 853 CO 0.32 0.32 0.00 0.00 -1.22 0.00 0.00 177.39 176.81