#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 4.24 0.04 4.33 -1.05 -0.93 -4.76 118.70 120.57 1pqs s GLU 779 Ca 0.00 2.05 -0.17 0.00 -0.15 0.00 0.00 54.97 56.70 1pqs s GLU 779 Cb 0.00 -3.69 -0.06 0.00 -0.44 0.00 0.00 34.13 29.94 1pqs s GLU 779 CO 0.00 -0.68 0.50 -1.50 0.95 0.00 0.00 175.26 174.53 1pqs s ILE 780 N 2.91 4.86 0.04 1.83 1.10 -1.26 -1.87 121.20 128.81 1pqs s ILE 780 Ca 0.67 1.06 0.06 0.00 -0.51 0.00 0.00 60.65 61.93 1pqs s ILE 780 Cb -0.32 -3.82 -0.02 0.00 0.15 0.00 0.00 42.46 38.44 1pqs s ILE 780 CO 0.27 0.57 -0.17 0.12 -2.11 0.00 0.00 174.94 173.62 1pqs s PHE 781 N -1.10 1.49 -0.08 3.50 5.36 -0.18 -4.94 117.98 122.03 1pqs s PHE 781 Ca 0.27 -0.36 0.02 0.00 -0.96 0.00 0.00 56.93 55.90 1pqs s PHE 781 Cb -0.18 -0.89 0.01 0.00 -0.34 0.00 0.00 43.02 41.62 1pqs s PHE 781 CO 0.17 0.06 -0.14 0.99 -1.46 0.00 0.00 175.22 174.84 1pqs s THR 782 N -0.82 1.28 -0.04 0.12 2.01 -1.26 0.34 115.64 117.28 1pqs s THR 782 Ca 0.04 -0.55 -0.15 0.00 0.31 0.00 0.00 61.69 61.34 1pqs s THR 782 Cb -0.08 -1.17 0.03 0.00 0.01 0.00 0.00 72.50 71.29 1pqs s THR 782 CO 0.01 0.39 0.33 -0.22 -0.69 0.00 0.00 174.62 174.45 1pqs s LEU 783 N 0.72 0.75 -0.13 4.42 2.96 0.68 -4.99 118.68 123.09 1pqs s LEU 783 Ca -0.13 0.25 0.01 0.00 -0.22 0.00 0.00 54.13 54.04 1pqs s LEU 783 Cb -0.16 1.30 0.02 0.00 0.50 0.00 0.00 46.19 47.85 1pqs s LEU 783 CO 0.03 -0.38 -0.14 -0.76 -1.32 0.00 0.00 176.35 173.79 1pqs s LEU 784 N -0.97 1.63 -0.04 -0.68 1.02 -1.26 -0.67 118.68 117.72 1pqs s LEU 784 Ca -0.10 -0.44 -0.30 0.00 0.02 0.00 0.00 54.13 53.31 1pqs s LEU 784 Cb -0.04 -1.10 -0.05 0.00 0.02 0.00 0.00 46.19 45.02 1pqs s LEU 784 CO 0.04 -0.04 1.39 -0.69 0.02 0.00 0.00 176.35 177.07 1pqs s VAL 785 N 1.34 3.83 0.00 -1.59 1.01 -1.21 -5.00 120.40 118.77 1pqs s VAL 785 Ca 0.01 1.16 0.00 0.00 0.00 0.00 0.00 61.98 63.15 1pqs s VAL 785 Cb -0.13 -3.75 0.00 0.00 0.00 0.00 0.00 36.38 32.50 1pqs s VAL 785 CO -0.07 -0.03 0.00 -0.62 0.00 0.00 0.00 175.10 174.38 1pqs n GLU 786 N 5.75 0.00 -0.95 2.72 1.02 -1.26 -4.68 120.64 123.25 1pqs n GLU 786 Ca 0.14 0.00 -0.20 0.00 -0.02 0.00 0.00 57.16 57.07 1pqs n GLU 786 Cb 0.44 0.00 -0.09 0.00 -0.02 0.00 0.00 31.44 31.77 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 2.32 0.00 3.49 0.00 -1.26 -4.74 118.16 117.97 1pqs n LYS 787 Ca 0.00 -1.33 0.00 0.00 -0.00 0.00 0.00 58.31 56.98 1pqs n LYS 787 Cb 0.00 -2.27 0.00 0.00 -0.00 0.00 0.00 35.03 32.76 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 3.17 0.00 -1.08 0.58 0.31 -1.26 -4.76 118.33 115.29 1pqs n VAL 788 Ca 0.50 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.83 1pqs n VAL 788 Cb 0.49 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.42 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 -2.30 -1.03 3.52 8.01 -1.26 -4.73 117.44 119.64 1pqs n TRP 789 Ca 0.00 1.31 -0.14 0.00 -1.31 0.00 0.00 57.50 57.35 1pqs n TRP 789 Cb 0.00 -2.68 -0.09 0.00 -2.01 0.00 0.00 31.31 26.53 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 0.50 5.73 0.00 -0.99 6.94 -1.26 -4.79 115.26 121.38 1pqs n ASN 790 Ca 0.00 -2.73 0.00 0.00 -0.02 0.00 0.00 54.58 51.83 1pqs n ASN 790 Cb 0.00 -1.28 0.00 0.00 -2.36 0.00 0.00 39.78 36.14 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 1.65 0.00 -0.35 -2.53 7.35 -1.26 -4.45 117.46 117.86 1pqs n PHE 791 Ca 0.36 0.00 -0.03 0.00 -0.76 0.00 0.00 57.45 57.02 1pqs n PHE 791 Cb 0.71 0.00 0.10 0.00 0.35 0.00 0.00 39.48 40.64 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 1.14 -0.78 -2.13 3.32 -1.99 0.19 116.42 116.18 1pqs h ASP 792 Ca 0.00 -0.07 -0.02 0.00 0.02 0.00 0.00 57.03 56.96 1pqs h ASP 792 Cb 0.00 -0.29 -0.04 0.00 0.22 0.00 0.00 39.33 39.23 1pqs h ASP 792 CO 0.00 0.87 0.41 0.44 -1.72 0.00 0.00 179.24 179.23 1pqs h ASP 793 N 1.31 0.99 -0.53 6.45 3.32 -1.90 0.25 116.42 126.31 1pqs h ASP 793 Ca 0.34 -0.11 -0.02 0.00 0.02 0.00 0.00 57.03 57.26 1pqs h ASP 793 Cb -0.06 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.21 1pqs h ASP 793 CO -0.06 0.82 0.25 0.25 -1.72 0.00 0.00 179.24 178.78 1pqs h LEU 794 N 1.08 0.69 -0.58 1.55 5.85 -1.57 0.22 115.31 122.56 1pqs h LEU 794 Ca 0.27 -0.13 -0.03 0.00 0.84 0.00 0.00 57.88 58.83 1pqs h LEU 794 Cb 0.07 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 40.89 1pqs h LEU 794 CO -0.04 0.63 0.23 0.40 -0.34 0.00 0.00 178.44 179.32 1pqs h ILE 795 N 0.70 1.23 -0.54 4.05 1.08 -0.05 -0.74 117.51 123.24 1pqs h ILE 795 Ca 0.18 -0.71 0.01 0.00 -0.39 0.00 0.00 64.86 63.95 1pqs h ILE 795 Cb 0.12 0.61 -0.03 0.00 -3.07 0.00 0.00 36.82 34.45 1pqs h ILE 795 CO -0.02 0.27 0.34 0.24 -0.69 0.00 0.00 178.15 178.30 1pqs h MET 796 N 0.80 0.67 -0.47 2.37 2.86 -0.05 0.61 114.93 121.73 1pqs h MET 796 Ca 0.19 -0.04 -0.02 0.00 -2.06 0.00 0.00 59.70 57.78 1pqs h MET 796 Cb 0.21 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 31.69 1pqs h MET 796 CO -0.02 0.45 0.23 0.00 1.06 0.00 0.00 176.91 178.63 1pqs h ALA 797 N 1.21 0.60 -0.25 6.32 0.00 -0.70 0.48 119.26 126.92 1pqs h ALA 797 Ca 0.21 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1pqs h ALA 797 Cb -0.04 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 1pqs h ALA 797 CO -0.06 0.15 0.16 0.82 0.00 0.00 0.00 179.25 180.32 1pqs h ILE 798 N 0.61 1.07 -0.64 0.00 2.04 -0.57 -1.52 117.51 118.50 1pqs h ILE 798 Ca 0.16 -0.15 -0.00 0.00 1.00 0.00 0.00 64.86 65.87 1pqs h ILE 798 Cb 0.10 0.72 -0.03 0.00 -0.74 0.00 0.00 36.82 36.87 1pqs h ILE 798 CO -0.02 0.07 0.39 0.78 0.00 0.00 0.00 178.15 179.37 1pqs h ASN 799 N 0.33 0.77 0.03 1.72 -0.26 0.61 0.68 115.58 119.46 1pqs h ASN 799 Ca 0.09 -0.06 -0.00 0.00 -0.56 0.00 0.00 56.30 55.77 1pqs h ASN 799 Cb -0.02 -0.19 0.00 0.00 -1.06 0.00 0.00 38.32 37.04 1pqs h ASN 799 CO -0.02 0.60 -0.01 -1.28 -1.06 0.00 0.00 177.43 175.66 1pqs h SER 800 N 0.87 -0.03 0.06 5.81 0.87 -0.72 -3.34 113.55 117.07 1pqs h SER 800 Ca 0.23 -0.35 -0.00 0.00 -1.23 0.00 0.00 61.79 60.44 1pqs h SER 800 Cb -0.03 0.01 0.00 0.00 -0.44 0.00 0.00 62.40 61.94 1pqs h SER 800 CO -0.04 0.34 -0.03 0.11 -0.53 0.00 0.00 176.83 176.68 1pqs h LYS 801 N -0.41 -0.08 -6.50 2.24 1.57 -1.21 -3.43 116.57 108.76 1pqs h LYS 801 Ca -0.00 0.01 -0.53 0.00 -1.87 0.00 0.00 60.65 58.25 1pqs h LYS 801 Cb 0.38 0.02 0.02 0.00 0.08 0.00 0.00 32.23 32.72 1pqs h LYS 801 CO 0.01 0.35 0.74 0.42 -0.57 0.00 0.00 179.45 180.40 1pqs s ILE 802 N -4.37 3.47 -0.15 1.86 1.01 0.22 -4.97 121.20 118.26 1pqs s ILE 802 Ca -0.15 1.01 -0.31 0.00 0.00 0.00 0.00 60.65 61.20 1pqs s ILE 802 Cb 0.02 -3.65 0.13 0.00 0.01 0.00 0.00 42.46 38.97 1pqs s ILE 802 CO 0.64 0.06 1.07 -0.55 0.00 0.00 0.00 174.94 176.16 1pqs s SER 803 N 1.32 -0.27 -0.75 3.58 0.15 -1.26 -4.75 113.70 111.71 1pqs s SER 803 Ca 0.64 0.19 -0.03 0.00 0.70 0.00 0.00 55.95 57.45 1pqs s SER 803 Cb -0.35 0.25 -0.03 0.00 -1.71 0.00 0.00 66.02 64.17 1pqs s SER 803 CO 0.29 -0.33 0.68 0.59 1.20 0.00 0.00 173.24 175.67 1pqs n ASN 804 N 0.34 -6.23 0.00 5.45 5.03 -1.26 -4.86 115.26 113.73 1pqs n ASN 804 Ca -0.06 -0.36 0.00 0.00 0.87 0.00 0.00 54.58 55.03 1pqs n ASN 804 Cb 0.59 -4.45 0.00 0.00 -1.02 0.00 0.00 39.78 34.90 1pqs n ASN 804 CO 0.00 0.00 0.00 1.07 -1.83 0.00 0.00 177.26 176.50 1pqs n THR 805 N -2.37 0.00 -4.28 3.41 5.66 -1.26 -5.14 114.28 110.30 1pqs n THR 805 Ca -0.03 0.00 -0.24 0.00 -3.05 0.00 0.00 64.05 60.73 1pqs n THR 805 Cb 0.56 0.00 -0.08 0.00 -1.55 0.00 0.00 70.33 69.26 1pqs n THR 805 CO 0.00 0.00 0.00 -1.00 -3.05 0.00 0.00 175.07 171.02 1pqs s HIS 806 N -0.81 2.59 0.27 1.09 3.76 -1.26 -5.02 115.29 115.91 1pqs s HIS 806 Ca 0.00 -0.40 -0.03 0.00 -0.15 0.00 0.00 55.06 54.48 1pqs s HIS 806 Cb 0.00 -1.49 0.38 0.00 1.11 0.00 0.00 32.58 32.58 1pqs s HIS 806 CO 0.00 0.46 1.91 -0.91 -0.85 0.00 0.00 174.74 175.35 1pqs h ASN 807 N 1.76 1.06 -2.38 1.40 2.35 -2.01 -3.42 115.58 114.34 1pqs h ASN 807 Ca -0.43 -0.01 0.08 0.00 -0.55 0.00 0.00 56.30 55.39 1pqs h ASN 807 Cb 1.25 -0.24 -0.23 0.00 0.05 0.00 0.00 38.32 39.16 1pqs h ASN 807 CO 0.65 0.72 0.10 0.54 -1.65 0.00 0.00 177.43 177.79 1pqs s ASN 808 N -6.02 -0.84 -1.45 5.81 6.03 -1.26 -5.06 114.94 112.15 1pqs s ASN 808 Ca -0.12 1.26 -0.08 0.00 -1.03 0.00 0.00 52.86 52.89 1pqs s ASN 808 Cb 0.19 1.60 0.03 0.00 -3.03 0.00 0.00 41.25 40.04 1pqs s ASN 808 CO 0.81 -0.19 2.57 -3.20 -2.03 0.00 0.00 177.10 175.06 1pqs n ASN 809 N 4.53 7.82 0.05 3.54 5.15 -1.26 -4.48 115.26 130.61 1pqs n ASN 809 Ca -0.16 -2.89 -0.20 0.00 -0.60 0.00 0.00 54.58 50.73 1pqs n ASN 809 Cb 0.55 -1.47 -0.12 0.00 -0.53 0.00 0.00 39.78 38.21 1pqs n ASN 809 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 1pqs h ILE 810 N 2.95 1.33 -3.26 -1.44 1.08 -1.97 -3.43 117.51 112.78 1pqs h ILE 810 Ca 0.74 -2.30 -0.22 0.00 -0.39 0.00 0.00 64.86 62.69 1pqs h ILE 810 Cb 0.34 2.59 -0.30 0.00 -3.07 0.00 0.00 36.82 36.39 1pqs h ILE 810 CO 1.65 0.70 -0.56 -0.44 -0.69 0.00 0.00 178.15 178.80 1pqs s SER 811 N -7.20 -0.15 -0.36 1.72 0.01 -1.26 -4.95 113.70 101.51 1pqs s SER 811 Ca -0.11 0.34 -0.06 0.00 1.31 0.00 0.00 55.95 57.43 1pqs s SER 811 Cb 0.05 0.27 -0.17 0.00 0.21 0.00 0.00 66.02 66.37 1pqs s SER 811 CO 0.90 -0.12 2.85 -2.65 0.41 0.00 0.00 173.24 174.63 1pqs n PRO 812 N 3.77 1.95 0.00 12.44 -0.02 -1.26 -4.52 135.00 147.36 1pqs n PRO 812 Ca -0.21 -1.08 0.00 0.00 -2.02 0.00 0.00 63.50 60.19 1pqs n PRO 812 Cb 0.54 -2.10 0.00 0.00 -0.02 0.00 0.00 33.50 31.93 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 2.96 0.00 -1.01 4.25 2.08 -1.26 -3.62 119.36 122.75 1pqs n ILE 813 Ca 0.42 0.00 -0.03 0.00 0.56 0.00 0.00 62.75 63.70 1pqs n ILE 813 Cb 0.57 0.00 -0.01 0.00 -0.75 0.00 0.00 39.64 39.45 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 -1.72 0.00 -1.51 1.39 -2.24 -1.26 -4.77 114.28 104.17 1pqs n THR 814 Ca 0.00 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.50 1pqs n THR 814 Cb 0.00 -1.05 0.09 0.00 -2.10 0.00 0.00 70.33 67.27 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 0.43 2.77 -2.17 -0.78 4.76 -1.24 -4.77 118.16 117.17 1pqs n LYS 815 Ca -0.03 -3.47 -0.34 0.00 -2.87 0.00 0.00 58.31 51.61 1pqs n LYS 815 Cb 0.48 -2.22 0.01 0.00 -1.84 0.00 0.00 35.03 31.46 1pqs n LYS 815 CO 0.00 0.00 0.00 0.96 -1.37 0.00 0.00 177.40 176.99 1pqs s ILE 816 N -4.42 3.48 0.05 -0.18 -0.00 -1.26 -4.82 121.20 114.05 1pqs s ILE 816 Ca 0.58 0.82 0.07 0.00 -0.00 0.00 0.00 60.65 62.12 1pqs s ILE 816 Cb 0.47 -3.31 -0.03 0.00 -0.00 0.00 0.00 42.46 39.60 1pqs s ILE 816 CO 0.02 -0.30 -0.18 -0.54 -0.00 0.00 0.00 174.94 173.93 1pqs s LYS 817 N -3.64 1.19 0.03 0.37 1.02 -1.05 -2.86 119.74 114.80 1pqs s LYS 817 Ca 0.68 -0.92 0.06 0.00 0.02 0.00 0.00 55.97 55.82 1pqs s LYS 817 Cb -0.19 -1.29 -0.02 0.00 -0.52 0.00 0.00 37.83 35.80 1pqs s LYS 817 CO 0.31 0.32 -0.18 1.52 -0.92 0.00 0.00 175.35 176.39 1pqs s TYR 818 N -0.88 1.63 -0.00 3.18 -0.85 0.19 0.07 117.35 120.68 1pqs s TYR 818 Ca 0.05 -0.35 0.05 0.00 -0.52 0.00 0.00 57.07 56.30 1pqs s TYR 818 Cb -0.09 -0.99 -0.01 0.00 0.38 0.00 0.00 41.96 41.25 1pqs s TYR 818 CO 0.02 0.05 -0.15 -1.14 -1.52 0.00 0.00 175.55 172.81 1pqs s GLN 819 N -0.98 1.19 -0.01 -3.49 0.74 0.12 -1.37 119.66 115.86 1pqs s GLN 819 Ca 0.06 -0.59 0.05 0.00 0.05 0.00 0.00 55.36 54.94 1pqs s GLN 819 Cb -0.08 -1.16 -0.01 0.00 1.10 0.00 0.00 33.01 32.85 1pqs s GLN 819 CO 0.01 0.31 -0.18 0.16 -0.55 0.00 0.00 175.29 175.05 1pqs s ASP 820 N -0.50 2.07 -1.79 6.67 1.47 -1.03 -0.58 116.67 122.97 1pqs s ASP 820 Ca 0.05 -0.32 0.00 0.00 1.18 0.00 0.00 52.55 53.46 1pqs s ASP 820 Cb -0.06 -0.24 0.00 0.00 -0.34 0.00 0.00 42.92 42.28 1pqs s ASP 820 CO -0.00 0.22 0.00 1.21 0.68 0.00 0.00 175.17 177.27 1pqs n GLU 821 N 2.66 -1.38 -3.79 2.11 2.13 -1.13 -1.59 120.64 119.65 1pqs n GLU 821 Ca -0.15 1.00 -0.26 0.00 0.66 0.00 0.00 57.16 58.41 1pqs n GLU 821 Cb 0.54 -5.31 0.03 0.00 0.27 0.00 0.00 31.44 26.97 1pqs n GLU 821 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 1pqs n ASP 822 N -0.93 -3.44 0.00 4.31 2.03 -1.26 -4.83 116.55 112.44 1pqs n ASP 822 Ca -0.17 -0.77 0.00 0.00 0.52 0.00 0.00 54.79 54.37 1pqs n ASP 822 Cb 0.56 -4.08 0.00 0.00 -0.72 0.00 0.00 41.12 36.87 1pqs n ASP 822 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1pqs n GLY 823 N -1.66 0.00 3.20 0.27 0.00 -0.62 -5.12 105.19 101.26 1pqs n GLY 823 Ca -0.10 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.69 1pqs n GLY 823 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pqs s ASP 824 N -0.71 2.10 -0.08 1.61 1.11 -1.15 -4.99 116.67 114.56 1pqs s ASP 824 Ca 0.00 -0.51 0.02 0.00 0.18 0.00 0.00 52.55 52.24 1pqs s ASP 824 Cb 0.00 -0.15 0.01 0.00 1.07 0.00 0.00 42.92 43.85 1pqs s ASP 824 CO 0.00 0.09 -0.15 -0.36 1.18 0.00 0.00 175.17 175.93 1pqs s PHE 825 N -0.87 1.77 -0.03 4.23 0.08 -1.26 -2.46 117.98 119.44 1pqs s PHE 825 Ca 0.04 -0.71 -0.16 0.00 0.12 0.00 0.00 56.93 56.22 1pqs s PHE 825 Cb -0.09 -1.27 0.03 0.00 -0.57 0.00 0.00 43.02 41.13 1pqs s PHE 825 CO 0.02 -0.35 0.34 0.54 -0.10 0.00 0.00 175.22 175.67 1pqs s VAL 826 N 0.68 0.05 -0.03 -0.44 0.11 -0.47 -5.00 120.40 115.30 1pqs s VAL 826 Ca -0.14 -0.40 0.06 0.00 -2.93 0.00 0.00 61.98 58.58 1pqs s VAL 826 Cb -0.16 -0.63 -0.01 0.00 -1.53 0.00 0.00 36.38 34.05 1pqs s VAL 826 CO 0.04 -0.22 -0.21 0.54 -3.33 0.00 0.00 175.10 171.91 1pqs s VAL 827 N -1.17 1.71 0.25 2.04 0.11 -1.26 0.53 120.40 122.61 1pqs s VAL 827 Ca -0.12 -0.91 0.02 0.00 -2.93 0.00 0.00 61.98 58.04 1pqs s VAL 827 Cb -0.05 -1.43 -0.05 0.00 -1.53 0.00 0.00 36.38 33.32 1pqs s VAL 827 CO 0.04 0.48 0.07 -1.48 -3.33 0.00 0.00 175.10 170.89 1pqs s LEU 828 N -0.38 1.79 0.00 2.54 -0.00 -1.14 -4.95 118.68 116.55 1pqs s LEU 828 Ca 0.05 -1.34 0.00 0.00 -0.00 0.00 0.00 54.13 52.84 1pqs s LEU 828 Cb -0.10 -0.05 0.00 0.00 -0.00 0.00 0.00 46.19 46.04 1pqs s LEU 828 CO 0.00 -0.68 0.00 0.61 -0.00 0.00 0.00 176.35 176.28 1pqs n GLY 829 N -0.45 0.07 0.00 -3.48 0.00 -1.26 -4.30 105.19 95.77 1pqs n GLY 829 Ca -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.57 0.00 0.00 1.61 3.41 -1.26 -5.04 113.62 111.77 1pqs n SER 830 Ca 0.00 0.30 0.00 0.00 -0.26 0.00 0.00 58.87 58.91 1pqs n SER 830 Cb 0.00 -0.27 0.00 0.00 -0.26 0.00 0.00 64.21 63.68 1pqs n SER 830 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 1pqs n ASP 831 N -1.31 0.00 -0.21 4.04 2.03 -1.26 -5.01 116.55 114.83 1pqs n ASP 831 Ca 0.00 0.00 0.01 0.00 0.52 0.00 0.00 54.79 55.32 1pqs n ASP 831 Cb 0.00 0.00 0.12 0.00 -0.72 0.00 0.00 41.12 40.52 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 0.35 -0.47 -0.67 3.07 -1.98 0.25 114.58 115.12 1pqs h GLU 832 Ca 0.00 -0.02 -0.09 0.00 -0.50 0.00 0.00 59.36 58.75 1pqs h GLU 832 Cb 0.00 -0.08 -0.02 0.00 -0.84 0.00 0.00 28.75 27.81 1pqs h GLU 832 CO 0.00 0.23 -0.07 -0.44 -1.40 0.00 0.00 179.01 177.33 1pqs h ASP 833 N 0.36 0.82 -0.49 1.42 3.32 -1.95 0.18 116.42 120.09 1pqs h ASP 833 Ca 0.33 -0.24 -0.12 0.00 0.02 0.00 0.00 57.03 57.02 1pqs h ASP 833 Cb 0.46 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.77 1pqs h ASP 833 CO -0.36 0.93 -0.17 -0.25 -1.72 0.00 0.00 179.24 177.67 1pqs h TRP 834 N 0.76 1.11 -0.32 4.55 -0.00 -1.72 -1.31 115.95 119.02 1pqs h TRP 834 Ca 0.13 -0.26 0.02 0.00 -0.00 0.00 0.00 58.89 58.79 1pqs h TRP 834 Cb 0.57 -0.26 -0.03 0.00 -0.00 0.00 0.00 29.16 29.44 1pqs h TRP 834 CO 0.03 1.07 0.17 -0.97 -0.00 0.00 0.00 178.44 178.74 1pqs h ASN 835 N 0.83 0.26 -0.35 2.65 -1.24 0.03 0.70 115.58 118.46 1pqs h ASN 835 Ca 0.12 0.01 -0.07 0.00 0.71 0.00 0.00 56.30 57.07 1pqs h ASN 835 Cb 0.74 -0.04 -0.02 0.00 0.73 0.00 0.00 38.32 39.73 1pqs h ASN 835 CO 0.06 0.19 -0.02 1.62 -1.29 0.00 0.00 177.43 177.99 1pqs h VAL 836 N 0.35 1.24 0.17 2.57 3.04 -0.89 -1.45 116.25 121.28 1pqs h VAL 836 Ca 0.13 -1.00 -0.01 0.00 -1.01 0.00 0.00 66.70 64.81 1pqs h VAL 836 Cb 0.03 0.92 0.00 0.00 -2.01 0.00 0.00 31.29 30.24 1pqs h VAL 836 CO -0.08 0.35 -0.08 0.00 -1.01 0.00 0.00 177.57 176.74 1pqs h ALA 837 N 1.29 -0.23 -0.35 3.17 0.00 -0.42 0.45 119.26 123.17 1pqs h ALA 837 Ca 0.13 -0.05 0.04 0.00 0.00 0.00 0.00 54.91 55.04 1pqs h ALA 837 Cb 0.46 0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.29 1pqs h ALA 837 CO 0.02 -0.62 0.11 0.87 0.00 0.00 0.00 179.25 179.63 1pqs h LYS 838 N -0.23 0.24 -0.52 0.00 1.57 -0.66 0.06 116.57 117.03 1pqs h LYS 838 Ca -0.02 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1pqs h LYS 838 Cb 0.18 -0.05 -0.03 0.00 0.08 0.00 0.00 32.23 32.41 1pqs h LYS 838 CO 0.04 0.16 0.33 0.93 -0.57 0.00 0.00 179.45 180.34 1pqs h GLU 839 N 0.25 0.70 -0.28 3.15 4.39 -1.09 -1.69 114.58 120.00 1pqs h GLU 839 Ca 0.16 -0.05 0.06 0.00 0.34 0.00 0.00 59.36 59.87 1pqs h GLU 839 Cb 0.15 -0.15 -0.06 0.00 -0.10 0.00 0.00 28.75 28.59 1pqs h GLU 839 CO -0.18 0.48 -0.11 1.98 -1.16 0.00 0.00 179.01 180.03 1pqs h MET 840 N 0.71 -0.06 0.71 2.33 4.05 0.70 0.37 114.93 123.74 1pqs h MET 840 Ca 0.19 0.00 -0.03 0.00 -0.28 0.00 0.00 59.70 59.58 1pqs h MET 840 Cb -0.05 0.01 0.00 0.00 -0.80 0.00 0.00 31.60 30.77 1pqs h MET 840 CO -0.04 -0.04 -0.36 -0.07 0.23 0.00 0.00 176.91 176.64 1pqs h LEU 841 N -0.06 -0.86 -0.18 3.39 3.38 -0.72 -0.78 115.31 119.47 1pqs h LEU 841 Ca 0.14 0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.14 1pqs h LEU 841 Cb 0.27 0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.24 1pqs h LEU 841 CO -0.32 -0.60 0.10 0.00 0.09 0.00 0.00 178.44 177.71 1pqs h ALA 842 N -0.69 0.24 0.16 1.53 0.00 -1.11 0.02 119.26 119.40 1pqs h ALA 842 Ca -0.10 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.74 1pqs h ALA 842 Cb 0.76 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.48 1pqs h ALA 842 CO 0.15 -0.22 -0.08 1.49 0.00 0.00 0.00 179.25 180.59 1pqs h GLU 843 N 0.19 -0.20 0.49 0.00 4.81 -0.29 -3.34 114.58 116.24 1pqs h GLU 843 Ca 0.06 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.28 1pqs h GLU 843 Cb 0.08 0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.51 1pqs h GLU 843 CO -0.01 0.08 -0.24 -0.91 -0.73 0.00 0.00 179.01 177.20 1pqs h ASN 844 N -0.48 -0.56 0.00 1.04 2.35 -1.16 -3.48 115.58 113.28 1pqs h ASN 844 Ca -0.02 -0.04 0.00 0.00 -0.55 0.00 0.00 56.30 55.69 1pqs h ASN 844 Cb 0.38 0.14 0.00 0.00 0.05 0.00 0.00 38.32 38.89 1pqs h ASN 844 CO 0.04 -0.15 0.00 -0.46 -1.65 0.00 0.00 177.43 175.21 1pqs n ASN 845 N -5.23 0.00 -3.35 5.81 0.23 -0.09 -5.09 115.26 107.55 1pqs n ASN 845 Ca -0.09 0.00 -0.27 0.00 -0.53 0.00 0.00 54.58 53.69 1pqs n ASN 845 Cb 0.29 0.00 0.24 0.00 -2.08 0.00 0.00 39.78 38.23 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 0.00 -3.57 0.00 -3.83 -0.58 -0.72 -4.85 120.64 107.09 1pqs n GLU 846 Ca 0.00 -1.47 0.00 0.00 -0.42 0.00 0.00 57.16 55.27 1pqs n GLU 846 Cb 0.00 -1.56 0.00 0.00 -0.57 0.00 0.00 31.44 29.31 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 -4.86 0.00 -1.68 3.49 4.81 -1.26 -4.16 118.16 114.50 1pqs n LYS 847 Ca 0.13 0.00 -0.44 0.00 -0.87 0.00 0.00 58.31 57.13 1pqs n LYS 847 Cb 0.53 0.00 -0.04 0.00 0.02 0.00 0.00 35.03 35.55 1pqs n LYS 847 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1pqs n PHE 848 N -0.15 2.50 -4.43 5.64 -0.00 -1.26 -3.36 117.46 116.39 1pqs n PHE 848 Ca 0.00 -0.11 -0.20 0.00 -0.00 0.00 0.00 57.45 57.14 1pqs n PHE 848 Cb 0.00 -2.71 -0.14 0.00 -0.00 0.00 0.00 39.48 36.63 1pqs n PHE 848 CO 0.00 0.00 0.00 -1.17 -0.00 0.00 0.00 176.76 175.59 1pqs s LEU 849 N 3.13 2.10 0.05 -2.13 2.96 0.16 -2.84 118.68 122.10 1pqs s LEU 849 Ca 0.85 -0.33 0.06 0.00 -0.22 0.00 0.00 54.13 54.49 1pqs s LEU 849 Cb -0.54 -0.59 -0.02 0.00 0.50 0.00 0.00 46.19 45.54 1pqs s LEU 849 CO 0.41 0.08 -0.16 0.20 -1.32 0.00 0.00 176.35 175.56 1pqs s ASN 850 N -0.71 1.94 -0.11 3.68 0.01 0.25 -0.23 114.94 119.77 1pqs s ASN 850 Ca 0.03 -0.50 0.01 0.00 -0.71 0.00 0.00 52.86 51.69 1pqs s ASN 850 Cb -0.06 -0.13 0.02 0.00 0.41 0.00 0.00 41.25 41.48 1pqs s ASN 850 CO 0.00 0.06 -0.14 -0.63 -1.51 0.00 0.00 177.10 174.89 1pqs s ILE 851 N -0.88 1.42 -0.24 0.60 -1.09 0.15 0.15 121.20 121.31 1pqs s ILE 851 Ca 0.03 -0.59 -0.14 0.00 -2.23 0.00 0.00 60.65 57.72 1pqs s ILE 851 Cb -0.08 -1.31 -0.04 0.00 -1.58 0.00 0.00 42.46 39.44 1pqs s ILE 851 CO 0.02 0.43 0.35 -0.60 -1.23 0.00 0.00 174.94 173.90 1pqs s ARG 852 N 1.08 4.07 -0.73 2.79 3.52 0.11 -1.01 118.95 128.79 1pqs s ARG 852 Ca -0.05 0.04 0.03 0.00 -0.13 0.00 0.00 55.73 55.62 1pqs s ARG 852 Cb -0.15 -3.60 0.31 0.00 -1.56 0.00 0.00 34.95 29.96 1pqs s ARG 852 CO -0.03 -0.15 1.11 1.28 -0.81 0.00 0.00 175.30 176.71 1pqs n LEU 853 N 4.89 5.03 0.00 -0.88 4.32 -0.78 -2.52 117.00 127.05 1pqs n LEU 853 Ca -0.09 -5.53 0.00 0.00 -0.02 0.00 0.00 56.01 50.37 1pqs n LEU 853 Cb 0.51 -0.77 0.00 0.00 -1.62 0.00 0.00 43.42 41.54 1pqs n LEU 853 CO 0.38 2.16 0.12 0.00 -1.22 0.00 0.00 177.39 178.83