#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 0.63 0.18 1.43 -1.05 -0.79 -4.96 118.70 114.14 1pqs s GLU 779 Ca 0.00 1.05 -0.29 0.00 -0.15 0.00 0.00 54.97 55.58 1pqs s GLU 779 Cb 0.00 0.15 -0.08 0.00 -0.44 0.00 0.00 34.13 33.76 1pqs s GLU 779 CO 0.00 -0.13 0.90 0.42 0.95 0.00 0.00 175.26 177.41 1pqs s ILE 780 N 1.42 4.26 0.04 1.83 -1.09 -1.26 -2.41 121.20 124.00 1pqs s ILE 780 Ca -0.09 1.99 0.06 0.00 -2.23 0.00 0.00 60.65 60.38 1pqs s ILE 780 Cb -0.05 -4.28 -0.02 0.00 -1.58 0.00 0.00 42.46 36.53 1pqs s ILE 780 CO -0.17 0.45 -0.18 0.12 -1.23 0.00 0.00 174.94 173.94 1pqs s PHE 781 N -0.83 1.57 -0.07 3.97 5.36 0.47 -4.91 117.98 123.54 1pqs s PHE 781 Ca 0.41 -0.37 0.03 0.00 -0.96 0.00 0.00 56.93 56.05 1pqs s PHE 781 Cb -0.25 -0.93 0.01 0.00 -0.34 0.00 0.00 43.02 41.51 1pqs s PHE 781 CO 0.30 0.07 -0.16 0.99 -1.46 0.00 0.00 175.22 174.96 1pqs s THR 782 N -0.83 1.44 -0.06 0.12 2.01 -1.26 0.33 115.64 117.39 1pqs s THR 782 Ca 0.05 -0.67 -0.15 0.00 0.31 0.00 0.00 61.69 61.23 1pqs s THR 782 Cb -0.08 -1.27 0.03 0.00 0.01 0.00 0.00 72.50 71.18 1pqs s THR 782 CO 0.02 0.42 0.35 -0.22 -0.69 0.00 0.00 174.62 174.50 1pqs s LEU 783 N 0.44 0.68 -0.13 4.42 2.96 0.84 -4.97 118.68 122.92 1pqs s LEU 783 Ca -0.13 0.33 0.00 0.00 -0.22 0.00 0.00 54.13 54.11 1pqs s LEU 783 Cb -0.15 1.34 0.02 0.00 0.50 0.00 0.00 46.19 47.90 1pqs s LEU 783 CO 0.05 -0.36 -0.12 -0.76 -1.32 0.00 0.00 176.35 173.84 1pqs s LEU 784 N -0.84 1.50 -0.53 -0.68 1.02 -1.26 -0.48 118.68 117.40 1pqs s LEU 784 Ca -0.09 -0.42 -0.27 0.00 0.02 0.00 0.00 54.13 53.38 1pqs s LEU 784 Cb -0.04 -1.05 -0.04 0.00 0.02 0.00 0.00 46.19 45.08 1pqs s LEU 784 CO 0.03 -0.08 2.07 -0.69 0.02 0.00 0.00 176.35 177.71 1pqs s VAL 785 N 1.55 3.23 0.03 -1.59 1.01 -1.18 -4.85 120.40 118.58 1pqs s VAL 785 Ca 0.04 0.15 -0.21 0.00 0.00 0.00 0.00 61.98 61.96 1pqs s VAL 785 Cb -0.13 -3.54 -0.16 0.00 0.00 0.00 0.00 36.38 32.56 1pqs s VAL 785 CO -0.09 -0.50 1.32 -0.08 0.00 0.00 0.00 175.10 175.74 1pqs h GLU 786 N 16.48 0.30 -0.88 2.72 4.57 -1.97 -3.39 114.58 132.40 1pqs h GLU 786 Ca -0.27 -0.17 -0.34 0.00 -1.18 0.00 0.00 59.36 57.41 1pqs h GLU 786 Cb 1.20 0.01 -0.38 0.00 -0.16 0.00 0.00 28.75 29.42 1pqs h GLU 786 CO 1.17 0.72 -1.13 0.36 -1.18 0.00 0.00 179.01 178.95 1pqs n LYS 787 N -4.59 1.19 0.00 1.92 2.85 -1.26 -5.01 118.16 113.26 1pqs n LYS 787 Ca -0.07 -3.16 0.00 0.00 -1.05 0.00 0.00 58.31 54.04 1pqs n LYS 787 Cb 0.36 -1.17 0.00 0.00 -0.65 0.00 0.00 35.03 33.56 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 -0.15 0.00 -0.81 0.58 0.31 -1.26 -4.82 118.33 112.18 1pqs n VAL 788 Ca 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.41 1pqs n VAL 788 Cb 0.82 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.75 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 0.00 -2.18 -0.68 3.52 8.01 -1.26 -4.72 117.44 120.12 1pqs n TRP 789 Ca 0.00 1.15 -0.17 0.00 -1.31 0.00 0.00 57.50 57.17 1pqs n TRP 789 Cb 0.00 -2.32 0.07 0.00 -2.01 0.00 0.00 31.31 27.04 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 -0.67 5.41 0.00 -0.99 4.05 -1.26 -4.85 115.26 116.95 1pqs n ASN 790 Ca 0.00 -3.07 0.00 0.00 0.45 0.00 0.00 54.58 51.96 1pqs n ASN 790 Cb 0.00 -0.91 0.00 0.00 1.23 0.00 0.00 39.78 40.10 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 -0.07 0.00 -0.33 1.20 7.35 -1.26 -4.42 117.46 119.93 1pqs n PHE 791 Ca 0.34 0.00 -0.03 0.00 -0.76 0.00 0.00 57.45 57.00 1pqs n PHE 791 Cb 0.81 0.00 0.09 0.00 0.35 0.00 0.00 39.48 40.73 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 1.03 -0.51 -2.13 3.32 -1.98 0.53 116.42 116.69 1pqs h ASP 792 Ca 0.00 -0.03 -0.04 0.00 0.02 0.00 0.00 57.03 56.98 1pqs h ASP 792 Cb 0.00 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.27 1pqs h ASP 792 CO 0.00 0.75 0.17 0.44 -1.72 0.00 0.00 179.24 178.89 1pqs h ASP 793 N 1.21 0.73 -0.61 6.45 5.19 -1.91 -0.40 116.42 127.09 1pqs h ASP 793 Ca 0.33 -0.19 -0.01 0.00 -0.62 0.00 0.00 57.03 56.54 1pqs h ASP 793 Cb -0.13 -0.19 -0.03 0.00 0.18 0.00 0.00 39.33 39.16 1pqs h ASP 793 CO -0.07 0.73 0.36 0.25 -3.12 0.00 0.00 179.24 177.38 1pqs h LEU 794 N 0.69 0.74 -0.31 1.55 5.85 -1.64 0.29 115.31 122.47 1pqs h LEU 794 Ca 0.17 -0.07 0.04 0.00 0.84 0.00 0.00 57.88 58.85 1pqs h LEU 794 Cb 0.25 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.06 1pqs h LEU 794 CO -0.01 0.59 0.10 0.40 -0.34 0.00 0.00 178.44 179.19 1pqs h ILE 795 N 0.82 0.91 -0.51 4.05 1.08 0.48 0.27 117.51 124.60 1pqs h ILE 795 Ca 0.22 -0.08 -0.04 0.00 -0.39 0.00 0.00 64.86 64.56 1pqs h ILE 795 Cb 0.00 0.65 -0.02 0.00 -3.07 0.00 0.00 36.82 34.38 1pqs h ILE 795 CO -0.04 0.04 0.16 0.24 -0.69 0.00 0.00 178.15 177.86 1pqs h MET 796 N 0.24 0.80 -0.18 2.37 2.86 -0.60 0.34 114.93 120.76 1pqs h MET 796 Ca 0.14 -0.17 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 1pqs h MET 796 Cb 0.11 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 31.65 1pqs h MET 796 CO -0.15 0.74 0.11 0.00 1.06 0.00 0.00 176.91 178.68 1pqs h ALA 797 N 1.02 0.22 0.18 6.32 0.00 -0.61 0.33 119.26 126.73 1pqs h ALA 797 Ca 0.17 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 1pqs h ALA 797 Cb 0.28 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1pqs h ALA 797 CO -0.01 -0.28 -0.09 0.82 0.00 0.00 0.00 179.25 179.70 1pqs h ILE 798 N 0.22 0.82 -0.09 0.00 2.04 -0.74 -0.37 117.51 119.39 1pqs h ILE 798 Ca 0.06 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.96 1pqs h ILE 798 Cb 0.00 0.82 -0.04 0.00 -0.74 0.00 0.00 36.82 36.86 1pqs h ILE 798 CO -0.01 0.00 -0.11 0.78 0.00 0.00 0.00 178.15 178.81 1pqs h ASN 799 N -0.25 -0.34 -0.42 1.72 -0.26 -0.07 0.52 115.58 116.48 1pqs h ASN 799 Ca -0.02 0.07 -0.03 0.00 -0.56 0.00 0.00 56.30 55.75 1pqs h ASN 799 Cb 0.19 0.16 -0.02 0.00 -1.06 0.00 0.00 38.32 37.60 1pqs h ASN 799 CO 0.04 -0.15 0.16 -1.28 -1.06 0.00 0.00 177.43 175.13 1pqs h SER 800 N -0.15 0.59 -0.22 5.81 0.87 -0.90 -3.04 113.55 116.51 1pqs h SER 800 Ca 0.07 -0.18 -0.12 0.00 -1.23 0.00 0.00 61.79 60.33 1pqs h SER 800 Cb 0.25 -0.15 -0.01 0.00 -0.44 0.00 0.00 62.40 62.04 1pqs h SER 800 CO -0.18 0.61 -0.27 0.50 -0.53 0.00 0.00 176.83 176.96 1pqs h LYS 801 N 0.53 0.71 -0.34 2.24 3.64 -0.61 -3.09 116.57 119.64 1pqs h LYS 801 Ca 0.14 -0.30 0.04 0.00 -1.27 0.00 0.00 60.65 59.26 1pqs h LYS 801 Cb 0.21 -0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 31.97 1pqs h LYS 801 CO -0.01 0.90 0.10 0.82 -2.27 0.00 0.00 179.45 178.99 1pqs h ILE 802 N 0.61 0.87 -0.73 2.00 2.04 0.13 -3.44 117.51 118.99 1pqs h ILE 802 Ca 0.08 -0.08 0.20 0.00 1.00 0.00 0.00 64.86 66.06 1pqs h ILE 802 Cb 0.77 0.62 -0.27 0.00 -0.74 0.00 0.00 36.82 37.20 1pqs h ILE 802 CO 0.06 0.04 0.42 -0.55 0.00 0.00 0.00 178.15 178.13 1pqs s SER 803 N -5.33 -0.31 -0.38 1.72 0.15 -1.16 -5.03 113.70 103.36 1pqs s SER 803 Ca -0.13 0.45 -0.06 0.00 0.70 0.00 0.00 55.95 56.90 1pqs s SER 803 Cb 0.12 1.31 -0.20 0.00 -1.71 0.00 0.00 66.02 65.55 1pqs s SER 803 CO 0.71 -0.06 3.13 -3.20 1.20 0.00 0.00 173.24 175.02 1pqs n ASN 804 N 4.46 5.46 -0.08 5.45 4.05 -1.19 -4.20 115.26 129.20 1pqs n ASN 804 Ca -0.10 -2.40 -0.10 0.00 0.45 0.00 0.00 54.58 52.43 1pqs n ASN 804 Cb 0.55 -1.30 -0.15 0.00 1.23 0.00 0.00 39.78 40.10 1pqs n ASN 804 CO 0.00 0.00 0.00 1.07 -3.05 0.00 0.00 177.26 175.28 1pqs n THR 805 N 2.87 1.44 -2.57 -0.44 5.66 -1.26 -5.04 114.28 114.94 1pqs n THR 805 Ca 0.46 -0.84 -0.09 0.00 -3.05 0.00 0.00 64.05 60.54 1pqs n THR 805 Cb 0.65 -0.61 0.04 0.00 -1.55 0.00 0.00 70.33 68.87 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 -2.83 -1.35 0.14 1.09 8.25 -1.26 -4.94 115.22 114.33 1pqs n HIS 806 Ca -0.30 0.50 0.00 0.00 -0.26 0.00 0.00 57.72 57.66 1pqs n HIS 806 Cb 1.13 -3.50 0.00 0.00 1.12 0.00 0.00 29.99 28.74 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 -2.40 -2.14 -1.81 0.41 0.23 -1.26 -4.87 115.26 103.41 1pqs n ASN 807 Ca -0.07 0.54 -0.14 0.00 -0.53 0.00 0.00 54.58 54.38 1pqs n ASN 807 Cb 0.57 2.14 0.04 0.00 -2.08 0.00 0.00 39.78 40.45 1pqs n ASN 807 CO 0.00 0.00 0.00 0.59 -0.93 0.00 0.00 177.26 176.92 1pqs n ASN 808 N -3.15 6.07 -0.98 0.53 5.03 -1.26 -4.15 115.26 117.34 1pqs n ASN 808 Ca 0.00 -2.95 0.01 0.00 0.87 0.00 0.00 54.58 52.51 1pqs n ASN 808 Cb 0.00 -1.03 0.15 0.00 -1.02 0.00 0.00 39.78 37.88 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 0.44 2.04 -0.04 6.41 4.13 -1.26 -4.64 115.26 122.34 1pqs n ASN 809 Ca 0.26 -3.56 -0.19 0.00 1.68 0.00 0.00 54.58 52.76 1pqs n ASN 809 Cb 0.60 -0.47 -0.13 0.00 -1.54 0.00 0.00 39.78 38.24 1pqs n ASN 809 CO 0.00 0.00 0.00 0.40 0.28 0.00 0.00 177.26 177.94 1pqs h ILE 810 N 2.15 1.25 -2.65 2.41 1.08 -1.99 -3.47 117.51 116.29 1pqs h ILE 810 Ca 0.01 -2.33 -0.11 0.00 -0.39 0.00 0.00 64.86 62.04 1pqs h ILE 810 Cb 1.21 2.80 -0.25 0.00 -3.07 0.00 0.00 36.82 37.51 1pqs h ILE 810 CO 0.12 0.56 -0.24 -0.55 -0.69 0.00 0.00 178.15 177.36 1pqs s SER 811 N -6.75 -0.49 0.00 1.72 0.15 -1.26 -5.04 113.70 102.02 1pqs s SER 811 Ca -0.22 0.90 -0.02 0.00 0.70 0.00 0.00 55.95 57.32 1pqs s SER 811 Cb 0.02 0.85 -0.07 0.00 -1.71 0.00 0.00 66.02 65.11 1pqs s SER 811 CO 0.70 -0.17 1.89 -2.65 1.20 0.00 0.00 173.24 174.21 1pqs n PRO 812 N 3.48 0.97 -1.84 5.44 -0.02 -1.26 -4.72 135.00 137.06 1pqs n PRO 812 Ca -0.18 -0.27 -0.01 0.00 -2.02 0.00 0.00 63.50 61.03 1pqs n PRO 812 Cb 0.56 -1.42 -0.00 0.00 -0.02 0.00 0.00 33.50 32.62 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 2.04 -8.67 0.29 4.25 2.08 -1.26 -4.68 119.36 113.40 1pqs n ILE 813 Ca 0.12 1.81 0.16 0.00 0.56 0.00 0.00 62.75 65.40 1pqs n ILE 813 Cb 0.46 -4.88 0.78 0.00 -0.75 0.00 0.00 39.64 35.25 1pqs n ILE 813 CO 0.00 0.00 0.00 0.71 0.56 0.00 0.00 176.55 177.82 1pqs h THR 814 N 2.45 0.00 -0.20 1.39 1.35 -1.94 -2.40 112.91 113.58 1pqs h THR 814 Ca -0.05 -0.17 -0.20 0.00 -0.55 0.00 0.00 66.41 65.44 1pqs h THR 814 Cb 0.12 0.97 -0.07 0.00 -1.73 0.00 0.00 68.15 67.44 1pqs h THR 814 CO 0.00 0.00 -0.12 0.29 -0.25 0.00 0.00 175.52 175.44 1pqs n LYS 815 N -2.69 1.81 -3.03 4.72 4.01 -1.26 -4.64 118.16 117.08 1pqs n LYS 815 Ca -0.01 -1.01 -0.31 0.00 -0.51 0.00 0.00 58.31 56.48 1pqs n LYS 815 Cb 0.15 -1.75 -0.04 0.00 -0.51 0.00 0.00 35.03 32.87 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 0.03 4.81 0.06 -0.18 -4.36 -0.90 -4.46 121.20 116.19 1pqs s ILE 816 Ca 0.47 0.59 0.06 0.00 -0.26 0.00 0.00 60.65 61.52 1pqs s ILE 816 Cb 0.25 -3.70 -0.03 0.00 1.25 0.00 0.00 42.46 40.23 1pqs s ILE 816 CO -0.03 -0.39 -0.17 -0.54 0.24 0.00 0.00 174.94 174.05 1pqs s LYS 817 N -3.54 1.09 0.03 0.37 1.02 -0.91 -2.70 119.74 115.10 1pqs s LYS 817 Ca 0.50 -0.92 0.07 0.00 0.02 0.00 0.00 55.97 55.64 1pqs s LYS 817 Cb -0.10 -1.18 -0.02 0.00 -0.52 0.00 0.00 37.83 36.00 1pqs s LYS 817 CO 0.27 0.29 -0.20 1.52 -0.92 0.00 0.00 175.35 176.32 1pqs s TYR 818 N -0.96 1.73 0.06 3.18 -0.85 0.19 0.02 117.35 120.71 1pqs s TYR 818 Ca 0.04 -0.36 0.06 0.00 -0.52 0.00 0.00 57.07 56.29 1pqs s TYR 818 Cb -0.09 -1.06 -0.03 0.00 0.38 0.00 0.00 41.96 41.17 1pqs s TYR 818 CO 0.02 0.05 -0.16 -1.14 -1.52 0.00 0.00 175.55 172.80 1pqs s GLN 819 N -0.96 1.01 0.05 -3.49 0.74 0.26 -1.37 119.66 115.90 1pqs s GLN 819 Ca 0.07 -0.90 0.08 0.00 0.05 0.00 0.00 55.36 54.66 1pqs s GLN 819 Cb -0.08 -1.08 -0.03 0.00 1.10 0.00 0.00 33.01 32.92 1pqs s GLN 819 CO 0.01 0.26 -0.21 0.34 -0.55 0.00 0.00 175.29 175.14 1pqs s ASP 820 N -1.41 2.52 0.46 6.67 2.15 -1.05 -0.51 116.67 125.50 1pqs s ASP 820 Ca 0.02 -0.56 0.34 0.00 0.43 0.00 0.00 52.55 52.78 1pqs s ASP 820 Cb -0.09 -0.20 1.48 0.00 -0.30 0.00 0.00 42.92 43.82 1pqs s ASP 820 CO 0.02 0.15 1.62 -0.08 -0.17 0.00 0.00 175.17 176.71 1pqs h GLU 821 N 4.72 0.07 -0.79 4.34 4.81 -1.89 0.60 114.58 126.44 1pqs h GLU 821 Ca -0.43 -0.00 0.13 0.00 -0.13 0.00 0.00 59.36 58.93 1pqs h GLU 821 Cb 1.16 -0.01 -0.06 0.00 0.63 0.00 0.00 28.75 30.47 1pqs h GLU 821 CO 0.43 0.04 0.52 0.22 -0.73 0.00 0.00 179.01 179.49 1pqs h ASP 822 N 0.07 0.51 0.00 1.04 1.82 -1.95 -3.45 116.42 114.45 1pqs h ASP 822 Ca 0.83 0.03 0.00 0.00 -0.39 0.00 0.00 57.03 57.49 1pqs h ASP 822 Cb 2.75 -0.08 0.00 0.00 0.68 0.00 0.00 39.33 42.68 1pqs h ASP 822 CO -0.33 0.27 0.00 0.61 -1.61 0.00 0.00 179.24 178.18 1pqs n GLY 823 N -1.48 0.70 3.18 -0.78 0.00 0.21 -5.14 105.19 101.88 1pqs n GLY 823 Ca 0.15 -0.35 -0.22 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.61 1.96 -0.07 1.61 2.15 -1.15 -4.96 116.67 115.59 1pqs s ASP 824 Ca 0.00 -0.49 0.03 0.00 0.43 0.00 0.00 52.55 52.52 1pqs s ASP 824 Cb 0.00 -0.14 0.01 0.00 -0.30 0.00 0.00 42.92 42.49 1pqs s ASP 824 CO 0.00 0.07 -0.15 -0.36 -0.17 0.00 0.00 175.17 174.56 1pqs s PHE 825 N -0.85 1.75 -0.01 -5.34 0.08 -1.26 -2.53 117.98 109.82 1pqs s PHE 825 Ca 0.04 -0.67 -0.08 0.00 0.12 0.00 0.00 56.93 56.33 1pqs s PHE 825 Cb -0.08 -1.24 0.01 0.00 -0.57 0.00 0.00 43.02 41.13 1pqs s PHE 825 CO 0.02 -0.32 0.16 0.08 -0.10 0.00 0.00 175.22 175.06 1pqs s VAL 826 N 0.58 0.07 -0.10 -0.44 1.01 -0.47 -4.99 120.40 116.06 1pqs s VAL 826 Ca -0.16 -0.58 0.03 0.00 0.00 0.00 0.00 61.98 61.27 1pqs s VAL 826 Cb -0.16 -0.43 0.01 0.00 0.00 0.00 0.00 36.38 35.79 1pqs s VAL 826 CO 0.05 -0.32 -0.19 0.54 0.00 0.00 0.00 175.10 175.18 1pqs s VAL 827 N -1.19 1.72 0.24 2.92 0.11 -1.26 0.53 120.40 123.46 1pqs s VAL 827 Ca -0.13 -0.80 0.05 0.00 -2.93 0.00 0.00 61.98 58.18 1pqs s VAL 827 Cb -0.07 -1.52 -0.05 0.00 -1.53 0.00 0.00 36.38 33.21 1pqs s VAL 827 CO 0.02 0.48 -0.05 -1.48 -3.33 0.00 0.00 175.10 170.74 1pqs s LEU 828 N 0.67 2.38 0.00 2.54 0.05 -1.10 -5.00 118.68 118.22 1pqs s LEU 828 Ca -0.13 -1.17 0.00 0.00 0.05 0.00 0.00 54.13 52.89 1pqs s LEU 828 Cb -0.16 -0.46 0.00 0.00 -2.05 0.00 0.00 46.19 43.52 1pqs s LEU 828 CO 0.03 -0.39 0.00 0.61 -0.55 0.00 0.00 176.35 176.05 1pqs n GLY 829 N -0.46 0.00 0.00 -3.48 0.00 -1.26 -4.41 105.19 95.59 1pqs n GLY 829 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.96 1pqs n GLY 829 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1pqs n SER 830 N 0.00 0.00 0.00 1.61 2.88 -1.26 -5.10 113.62 111.75 1pqs n SER 830 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1pqs n SER 830 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1pqs n SER 830 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1pqs n ASP 831 N -0.57 0.00 -0.23 -3.46 2.03 -1.26 -4.96 116.55 108.11 1pqs n ASP 831 Ca 0.00 0.00 0.02 0.00 0.52 0.00 0.00 54.79 55.33 1pqs n ASP 831 Cb 0.00 0.00 0.26 0.00 -0.72 0.00 0.00 41.12 40.66 1pqs n ASP 831 CO 0.00 0.00 0.00 1.05 -1.92 0.00 0.00 177.20 176.33 1pqs h GLU 832 N 0.00 0.95 -0.36 -0.67 4.11 -1.99 0.54 114.58 117.17 1pqs h GLU 832 Ca 0.00 -0.06 -0.00 0.00 0.07 0.00 0.00 59.36 59.37 1pqs h GLU 832 Cb 0.00 -0.21 -0.02 0.00 0.50 0.00 0.00 28.75 29.02 1pqs h GLU 832 CO 0.00 0.63 0.21 0.38 0.07 0.00 0.00 179.01 180.30 1pqs h ASP 833 N 0.98 0.44 -0.59 3.06 3.04 -1.97 0.17 116.42 121.55 1pqs h ASP 833 Ca 0.30 -0.07 -0.08 0.00 -3.24 0.00 0.00 57.03 53.94 1pqs h ASP 833 Cb -0.01 -0.11 -0.02 0.00 -1.04 0.00 0.00 39.33 38.15 1pqs h ASP 833 CO -0.08 0.38 0.06 -0.25 -2.04 0.00 0.00 179.24 177.31 1pqs h TRP 834 N 0.46 1.07 -0.34 4.15 -0.00 -1.70 -2.25 115.95 117.33 1pqs h TRP 834 Ca 0.13 -0.16 0.05 0.00 -0.00 0.00 0.00 58.89 58.90 1pqs h TRP 834 Cb 0.03 -0.29 -0.04 0.00 -0.00 0.00 0.00 29.16 28.86 1pqs h TRP 834 CO -0.03 0.93 0.09 -0.97 -0.00 0.00 0.00 178.44 178.46 1pqs h ASN 835 N 0.89 0.06 -0.39 2.65 -0.73 0.80 0.14 115.58 118.99 1pqs h ASN 835 Ca 0.17 0.05 -0.07 0.00 1.87 0.00 0.00 56.30 58.32 1pqs h ASN 835 Cb 0.47 0.05 -0.02 0.00 0.27 0.00 0.00 38.32 39.09 1pqs h ASN 835 CO 0.02 0.07 0.00 -0.37 -0.37 0.00 0.00 177.43 176.78 1pqs h VAL 836 N 0.22 1.24 -0.38 2.57 -1.51 -0.57 -0.25 116.25 117.56 1pqs h VAL 836 Ca 0.16 -0.99 0.00 0.00 -1.23 0.00 0.00 66.70 64.65 1pqs h VAL 836 Cb 0.16 0.87 -0.02 0.00 -2.13 0.00 0.00 31.29 30.17 1pqs h VAL 836 CO -0.19 0.35 0.25 0.00 -1.23 0.00 0.00 177.57 176.74 1pqs h ALA 837 N 1.27 0.48 -0.42 5.19 0.00 -0.73 -0.16 119.26 124.89 1pqs h ALA 837 Ca 0.14 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.03 1pqs h ALA 837 Cb 0.44 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 1pqs h ALA 837 CO 0.02 -0.05 0.27 0.87 0.00 0.00 0.00 179.25 180.36 1pqs h LYS 838 N 0.51 0.53 -0.35 0.00 1.57 -0.17 -0.99 116.57 117.68 1pqs h LYS 838 Ca 0.14 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.92 1pqs h LYS 838 Cb -0.04 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.12 1pqs h LYS 838 CO -0.03 0.35 0.16 0.93 -0.57 0.00 0.00 179.45 180.28 1pqs h GLU 839 N 0.54 0.32 -0.03 3.15 5.08 -0.75 0.16 114.58 123.05 1pqs h GLU 839 Ca 0.16 -0.02 0.03 0.00 -1.00 0.00 0.00 59.36 58.53 1pqs h GLU 839 Cb -0.03 -0.07 -0.06 0.00 0.50 0.00 0.00 28.75 29.09 1pqs h GLU 839 CO -0.05 0.21 -0.42 1.98 -1.00 0.00 0.00 179.01 179.73 1pqs h MET 840 N 0.33 -0.53 0.75 2.33 4.05 -0.50 0.40 114.93 121.75 1pqs h MET 840 Ca 0.15 0.04 -0.04 0.00 -0.28 0.00 0.00 59.70 59.57 1pqs h MET 840 Cb 0.09 0.12 0.01 0.00 -0.80 0.00 0.00 31.60 31.01 1pqs h MET 840 CO -0.12 -0.36 -0.36 -0.07 0.23 0.00 0.00 176.91 176.23 1pqs h LEU 841 N -0.56 -0.86 -0.29 3.39 3.38 -0.88 -1.39 115.31 118.10 1pqs h LEU 841 Ca 0.05 0.03 -0.06 0.00 0.09 0.00 0.00 57.88 57.99 1pqs h LEU 841 Cb 0.65 0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.61 1pqs h LEU 841 CO -0.33 -0.61 -0.07 0.00 0.09 0.00 0.00 178.44 177.51 1pqs h ALA 842 N -0.75 0.40 -0.06 1.53 0.00 -0.55 0.29 119.26 120.12 1pqs h ALA 842 Ca -0.10 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.51 1pqs h ALA 842 Cb 0.77 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 1pqs h ALA 842 CO 0.17 0.22 -0.02 0.93 0.00 0.00 0.00 179.25 180.55 1pqs h GLU 843 N 0.32 0.11 0.46 0.00 4.39 -0.27 -3.34 114.58 116.25 1pqs h GLU 843 Ca 0.07 -0.05 -0.02 0.00 0.34 0.00 0.00 59.36 59.70 1pqs h GLU 843 Cb 0.55 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.20 1pqs h GLU 843 CO 0.03 0.48 -0.22 -0.91 -1.16 0.00 0.00 179.01 177.23 1pqs h ASN 844 N -0.25 -0.52 0.00 1.42 -0.26 -1.29 -3.48 115.58 111.19 1pqs h ASN 844 Ca 0.01 -0.06 0.00 0.00 -0.56 0.00 0.00 56.30 55.69 1pqs h ASN 844 Cb 0.44 0.13 0.00 0.00 -1.06 0.00 0.00 38.32 37.83 1pqs h ASN 844 CO 0.01 -0.10 0.00 -0.46 -1.06 0.00 0.00 177.43 175.81 1pqs n ASN 845 N -5.20 0.00 -4.68 5.81 0.23 0.03 -5.08 115.26 106.36 1pqs n ASN 845 Ca -0.09 0.00 -0.30 0.00 -0.53 0.00 0.00 54.58 53.66 1pqs n ASN 845 Cb 0.28 0.00 0.15 0.00 -2.08 0.00 0.00 39.78 38.14 1pqs n ASN 845 CO 0.00 0.00 0.00 -1.61 -0.93 0.00 0.00 177.26 174.72 1pqs s GLU 846 N 0.00 1.07 0.00 -3.83 8.01 -0.83 -4.85 118.70 118.27 1pqs s GLU 846 Ca 0.00 1.05 0.00 0.00 0.01 0.00 0.00 54.97 56.03 1pqs s GLU 846 Cb 0.00 -1.77 0.00 0.00 -4.31 0.00 0.00 34.13 28.05 1pqs s GLU 846 CO 0.00 -2.43 0.00 1.17 0.01 0.00 0.00 175.26 174.01 1pqs n LYS 847 N -4.04 0.76 -2.05 1.61 4.81 -1.26 -4.16 118.16 113.83 1pqs n LYS 847 Ca 0.08 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.10 1pqs n LYS 847 Cb 0.54 -0.06 -0.03 0.00 0.02 0.00 0.00 35.03 35.50 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 2.47 -0.01 5.64 5.36 -1.26 -3.11 117.98 127.06 1pqs s PHE 848 Ca 0.00 0.46 0.04 0.00 -0.96 0.00 0.00 56.93 56.47 1pqs s PHE 848 Cb 0.00 -3.85 -0.01 0.00 -0.34 0.00 0.00 43.02 38.82 1pqs s PHE 848 CO 0.00 -3.38 -0.13 -1.17 -1.46 0.00 0.00 175.22 169.08 1pqs s LEU 849 N 2.89 2.02 0.05 6.12 2.96 0.36 -2.86 118.68 130.22 1pqs s LEU 849 Ca 0.70 -0.24 0.06 0.00 -0.22 0.00 0.00 54.13 54.43 1pqs s LEU 849 Cb -0.35 -0.70 -0.02 0.00 0.50 0.00 0.00 46.19 45.62 1pqs s LEU 849 CO 0.30 0.17 -0.16 0.20 -1.32 0.00 0.00 176.35 175.53 1pqs s ASN 850 N -0.31 1.94 -0.11 3.68 0.01 0.34 -0.11 114.94 120.37 1pqs s ASN 850 Ca 0.05 -0.51 0.01 0.00 -0.71 0.00 0.00 52.86 51.70 1pqs s ASN 850 Cb -0.05 -0.13 0.02 0.00 0.41 0.00 0.00 41.25 41.50 1pqs s ASN 850 CO -0.01 0.05 -0.13 -0.63 -1.51 0.00 0.00 177.10 174.88 1pqs s ILE 851 N -0.91 1.35 -0.28 0.60 -1.09 0.15 0.92 121.20 121.94 1pqs s ILE 851 Ca 0.03 -0.54 -0.12 0.00 -2.23 0.00 0.00 60.65 57.79 1pqs s ILE 851 Cb -0.08 -1.27 -0.04 0.00 -1.58 0.00 0.00 42.46 39.49 1pqs s ILE 851 CO 0.02 0.41 0.23 -0.60 -1.23 0.00 0.00 174.94 173.77 1pqs s ARG 852 N 1.17 3.91 0.01 2.79 3.52 0.10 -0.39 118.95 130.07 1pqs s ARG 852 Ca -0.04 -0.29 -0.14 0.00 -0.13 0.00 0.00 55.73 55.14 1pqs s ARG 852 Cb -0.14 -3.68 -0.06 0.00 -1.56 0.00 0.00 34.95 29.52 1pqs s ARG 852 CO -0.04 -0.23 0.42 -0.51 -0.81 0.00 0.00 175.30 174.13 1pqs s LEU 853 N 1.82 4.46 0.00 -0.88 2.01 -1.01 -2.13 118.68 122.94 1pqs s LEU 853 Ca 0.08 0.96 0.00 0.00 0.01 0.00 0.00 54.13 55.18 1pqs s LEU 853 Cb -0.16 -2.65 0.00 0.00 0.01 0.00 0.00 46.19 43.39 1pqs s LEU 853 CO 0.11 0.30 0.00 0.00 1.01 0.00 0.00 176.35 177.77