#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pqs n GLU 779 N 0.00 -5.75 -3.65 -1.46 -0.58 -1.26 -4.94 120.64 102.99 1pqs n GLU 779 Ca 0.00 0.68 -0.00 0.00 -0.42 0.00 0.00 57.16 57.42 1pqs n GLU 779 Cb 0.00 -5.46 -0.06 0.00 -0.57 0.00 0.00 31.44 25.34 1pqs n GLU 779 CO 0.00 0.00 0.00 -1.50 -0.48 0.00 0.00 177.13 175.15 1pqs s ILE 780 N -3.48 0.00 -0.06 -3.67 -1.16 -1.24 -4.65 121.20 106.95 1pqs s ILE 780 Ca 0.26 0.00 -0.15 0.00 -0.51 0.00 0.00 60.65 60.26 1pqs s ILE 780 Cb -0.13 -1.00 0.03 0.00 0.61 0.00 0.00 42.46 41.97 1pqs s ILE 780 CO 0.79 0.00 0.34 0.12 -2.81 0.00 0.00 174.94 173.39 1pqs s PHE 781 N 0.71 -0.27 -0.07 3.50 5.36 0.13 -4.89 117.98 122.44 1pqs s PHE 781 Ca -0.03 0.53 0.03 0.00 -0.96 0.00 0.00 56.93 56.50 1pqs s PHE 781 Cb -0.03 0.12 0.01 0.00 -0.34 0.00 0.00 43.02 42.78 1pqs s PHE 781 CO -0.12 -0.33 -0.16 -0.08 -1.46 0.00 0.00 175.22 173.07 1pqs s THR 782 N -0.82 1.40 -0.05 0.12 -1.32 -1.26 0.78 115.64 114.48 1pqs s THR 782 Ca -0.09 -0.64 -0.15 0.00 -1.21 0.00 0.00 61.69 59.61 1pqs s THR 782 Cb -0.04 -1.24 0.03 0.00 -1.51 0.00 0.00 72.50 69.73 1pqs s THR 782 CO 0.03 0.41 0.34 -0.22 -2.21 0.00 0.00 174.62 172.97 1pqs s LEU 783 N 0.54 0.73 -0.18 9.08 2.96 0.15 -4.98 118.68 126.98 1pqs s LEU 783 Ca -0.15 0.29 0.00 0.00 -0.22 0.00 0.00 54.13 54.06 1pqs s LEU 783 Cb -0.16 1.30 0.04 0.00 0.50 0.00 0.00 46.19 47.87 1pqs s LEU 783 CO 0.05 -0.36 -0.09 -0.22 -1.32 0.00 0.00 176.35 174.41 1pqs s LEU 784 N -0.88 1.90 0.21 -0.68 0.20 -1.26 -1.40 118.68 116.77 1pqs s LEU 784 Ca -0.10 -0.73 -0.30 0.00 0.69 0.00 0.00 54.13 53.70 1pqs s LEU 784 Cb -0.04 -1.08 -0.09 0.00 -0.43 0.00 0.00 46.19 44.55 1pqs s LEU 784 CO 0.03 -0.15 1.21 0.68 -0.29 0.00 0.00 176.35 177.84 1pqs s VAL 785 N 1.51 3.43 0.00 1.68 -7.23 -1.24 -4.96 120.40 113.59 1pqs s VAL 785 Ca 0.00 1.24 0.00 0.00 -1.81 0.00 0.00 61.98 61.42 1pqs s VAL 785 Cb -0.15 -3.79 0.00 0.00 0.56 0.00 0.00 36.38 33.00 1pqs s VAL 785 CO -0.08 0.22 0.00 1.21 -0.31 0.00 0.00 175.10 176.13 1pqs n GLU 786 N 2.24 0.00 -0.73 4.82 2.13 -1.26 -4.85 120.64 122.98 1pqs n GLU 786 Ca 0.04 0.00 -0.06 0.00 0.66 0.00 0.00 57.16 57.80 1pqs n GLU 786 Cb 0.44 0.00 -0.07 0.00 0.27 0.00 0.00 31.44 32.08 1pqs n GLU 786 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 1pqs n LYS 787 N -1.18 1.46 -3.87 5.31 4.01 -1.26 -4.77 118.16 117.87 1pqs n LYS 787 Ca 0.00 -0.48 -0.35 0.00 -0.51 0.00 0.00 58.31 56.97 1pqs n LYS 787 Cb 0.00 -1.45 0.02 0.00 -0.51 0.00 0.00 35.03 33.08 1pqs n LYS 787 CO 0.00 0.00 0.00 0.28 -1.11 0.00 0.00 177.40 176.57 1pqs n VAL 788 N 1.91 -3.96 -1.62 -0.18 0.31 -1.26 -4.76 118.33 108.77 1pqs n VAL 788 Ca 0.20 -0.51 -0.49 0.00 -0.01 0.00 0.00 64.34 63.53 1pqs n VAL 788 Cb 0.68 -3.16 -0.05 0.00 -0.91 0.00 0.00 33.84 30.41 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 -4.06 1.78 -0.76 3.52 8.01 -1.26 -4.85 117.44 119.82 1pqs n TRP 789 Ca -0.16 0.51 -0.09 0.00 -1.31 0.00 0.00 57.50 56.45 1pqs n TRP 789 Cb 0.60 -2.40 -0.02 0.00 -2.01 0.00 0.00 31.31 27.48 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 2.66 5.77 0.00 -0.99 2.04 -1.26 -4.80 115.26 118.67 1pqs n ASN 790 Ca 0.17 -2.68 0.00 0.00 -0.44 0.00 0.00 54.58 51.62 1pqs n ASN 790 Cb 0.24 -1.15 0.00 0.00 -2.53 0.00 0.00 39.78 36.34 1pqs n ASN 790 CO 0.00 0.00 0.00 0.33 -0.44 0.00 0.00 177.26 177.15 1pqs n PHE 791 N 1.23 0.00 -0.18 -2.53 7.35 -1.26 -4.48 117.46 117.59 1pqs n PHE 791 Ca 0.19 0.00 -0.04 0.00 -0.76 0.00 0.00 57.45 56.84 1pqs n PHE 791 Cb 0.58 0.00 0.06 0.00 0.35 0.00 0.00 39.48 40.47 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 0.44 -0.23 -2.13 3.58 -1.99 0.29 116.42 116.38 1pqs h ASP 792 Ca 0.00 0.02 -0.00 0.00 0.42 0.00 0.00 57.03 57.47 1pqs h ASP 792 Cb 0.00 -0.07 -0.01 0.00 1.72 0.00 0.00 39.33 40.97 1pqs h ASP 792 CO 0.00 0.30 0.13 0.44 -2.88 0.00 0.00 179.24 177.23 1pqs h ASP 793 N 0.57 0.28 -0.22 2.28 3.32 -1.90 0.66 116.42 121.41 1pqs h ASP 793 Ca 0.23 -0.08 0.03 0.00 0.02 0.00 0.00 57.03 57.23 1pqs h ASP 793 Cb 0.11 -0.07 -0.03 0.00 0.22 0.00 0.00 39.33 39.56 1pqs h ASP 793 CO -0.14 0.28 0.04 0.25 -1.72 0.00 0.00 179.24 177.95 1pqs h LEU 794 N 0.26 0.01 -1.04 1.55 5.85 -1.67 -0.30 115.31 119.98 1pqs h LEU 794 Ca 0.08 0.03 -0.06 0.00 0.84 0.00 0.00 57.88 58.78 1pqs h LEU 794 Cb 0.06 0.05 -0.02 0.00 0.37 0.00 0.00 40.66 41.11 1pqs h LEU 794 CO -0.01 0.04 0.08 0.40 -0.34 0.00 0.00 178.44 178.61 1pqs h ILE 795 N 0.13 1.22 -0.24 4.05 1.08 -0.24 0.22 117.51 123.74 1pqs h ILE 795 Ca 0.10 -0.85 0.02 0.00 -0.39 0.00 0.00 64.86 63.75 1pqs h ILE 795 Cb 0.10 0.76 -0.03 0.00 -3.07 0.00 0.00 36.82 34.58 1pqs h ILE 795 CO -0.13 0.31 0.08 0.24 -0.69 0.00 0.00 178.15 177.96 1pqs h MET 796 N 0.74 0.19 -0.57 2.37 2.86 -0.15 0.32 114.93 120.69 1pqs h MET 796 Ca 0.16 -0.01 -0.04 0.00 -2.06 0.00 0.00 59.70 57.75 1pqs h MET 796 Cb 0.33 -0.04 -0.02 0.00 0.06 0.00 0.00 31.60 31.92 1pqs h MET 796 CO 0.00 0.12 0.20 0.00 1.06 0.00 0.00 176.91 178.30 1pqs h ALA 797 N 1.15 0.75 0.26 6.32 0.00 -0.52 -0.83 119.26 126.38 1pqs h ALA 797 Ca 0.10 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 54.84 1pqs h ALA 797 Cb 0.07 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.60 1pqs h ALA 797 CO -0.11 0.39 -0.41 0.82 0.00 0.00 0.00 179.25 179.95 1pqs h ILE 798 N 0.80 0.18 -0.43 0.00 1.08 0.12 -1.39 117.51 117.87 1pqs h ILE 798 Ca 0.19 0.00 -0.05 0.00 -0.39 0.00 0.00 64.86 64.60 1pqs h ILE 798 Cb 0.25 0.18 -0.02 0.00 -3.07 0.00 0.00 36.82 34.16 1pqs h ILE 798 CO -0.01 0.00 0.06 0.78 -0.69 0.00 0.00 178.15 178.29 1pqs h ASN 799 N -0.74 0.70 -0.49 1.72 -0.26 -0.28 -1.00 115.58 115.22 1pqs h ASN 799 Ca -0.01 -0.27 0.00 0.00 -0.56 0.00 0.00 56.30 55.47 1pqs h ASN 799 Cb 0.70 -0.19 -0.02 0.00 -1.06 0.00 0.00 38.32 37.75 1pqs h ASN 799 CO -0.15 0.79 0.31 0.28 -1.06 0.00 0.00 177.43 177.59 1pqs h SER 800 N 0.58 0.58 -0.43 5.81 0.02 -1.08 -1.44 113.55 117.59 1pqs h SER 800 Ca 0.13 -0.04 -0.14 0.00 -0.84 0.00 0.00 61.79 60.90 1pqs h SER 800 Cb 0.39 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.78 1pqs h SER 800 CO 0.01 0.44 -0.28 0.50 -1.14 0.00 0.00 176.83 176.36 1pqs h LYS 801 N 0.66 0.95 -0.18 3.45 3.64 -1.13 -1.75 116.57 122.21 1pqs h LYS 801 Ca 0.18 -0.45 -0.02 0.00 -1.27 0.00 0.00 60.65 59.09 1pqs h LYS 801 Cb -0.04 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.76 1pqs h LYS 801 CO -0.04 1.11 0.03 0.82 -2.27 0.00 0.00 179.45 179.10 1pqs h ILE 802 N 0.78 1.23 -0.78 2.00 2.04 -0.95 -3.41 117.51 118.42 1pqs h ILE 802 Ca 0.09 -0.74 -0.35 0.00 1.00 0.00 0.00 64.86 64.86 1pqs h ILE 802 Cb 0.87 1.36 -0.24 0.00 -0.74 0.00 0.00 36.82 38.07 1pqs h ILE 802 CO 0.08 0.23 -0.73 -1.20 0.00 0.00 0.00 178.15 176.52 1pqs n SER 803 N -4.76 -1.56 0.04 1.72 7.64 -0.56 -4.95 113.62 111.19 1pqs n SER 803 Ca -0.04 -3.16 -0.16 0.00 1.01 0.00 0.00 58.87 56.51 1pqs n SER 803 Cb 0.19 0.89 -0.06 0.00 -1.01 0.00 0.00 64.21 64.22 1pqs n SER 803 CO 0.00 0.00 0.00 -1.13 -3.01 0.00 0.00 175.04 170.90 1pqs h ASN 804 N 3.74 0.75 0.00 6.43 -1.24 -1.45 -3.15 115.58 120.66 1pqs h ASN 804 Ca -0.05 -0.57 0.00 0.00 0.71 0.00 0.00 56.30 56.39 1pqs h ASN 804 Cb 0.99 -0.23 0.00 0.00 0.73 0.00 0.00 38.32 39.81 1pqs h ASN 804 CO 0.35 1.36 0.00 1.07 -1.29 0.00 0.00 177.43 178.93 1pqs n THR 805 N -3.83 0.60 -1.09 -3.57 5.66 -1.26 -4.73 114.28 106.06 1pqs n THR 805 Ca -0.08 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.92 1pqs n THR 805 Cb 0.82 -0.80 0.00 0.00 -1.55 0.00 0.00 70.33 68.80 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 0.31 0.00 -2.60 1.09 8.25 -1.19 -5.11 115.22 115.96 1pqs n HIS 806 Ca 0.00 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 57.05 1pqs n HIS 806 Cb 0.40 0.00 -0.04 0.00 1.12 0.00 0.00 29.99 31.47 1pqs n HIS 806 CO 0.00 0.00 0.00 -0.80 0.64 0.00 0.00 176.34 176.18 1pqs s ASN 807 N 1.70 7.33 -0.10 0.41 0.01 -1.26 -4.88 114.94 118.15 1pqs s ASN 807 Ca 0.00 1.92 -0.05 0.00 -0.71 0.00 0.00 52.86 54.02 1pqs s ASN 807 Cb 0.00 -2.59 -0.19 0.00 0.41 0.00 0.00 41.25 38.88 1pqs s ASN 807 CO 0.00 -0.21 2.83 0.59 -1.51 0.00 0.00 177.10 178.80 1pqs n ASN 808 N 2.96 4.17 0.00 -1.22 5.03 -1.22 -4.71 115.26 120.27 1pqs n ASN 808 Ca 0.04 -2.26 0.00 0.00 0.87 0.00 0.00 54.58 53.23 1pqs n ASN 808 Cb 0.48 -1.09 0.00 0.00 -1.02 0.00 0.00 39.78 38.15 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 2.73 0.00 0.00 6.41 4.13 -1.26 -4.60 115.26 122.67 1pqs n ASN 809 Ca 0.35 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.61 1pqs n ASN 809 Cb 0.65 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.89 1pqs n ASN 809 CO 0.00 0.00 0.00 -0.38 0.28 0.00 0.00 177.26 177.16 1pqs n ILE 810 N 0.00 0.00 -3.64 2.41 2.08 -1.26 -4.61 119.36 114.34 1pqs n ILE 810 Ca 0.00 0.00 -0.11 0.00 0.56 0.00 0.00 62.75 63.20 1pqs n ILE 810 Cb 0.00 0.00 -0.07 0.00 -0.75 0.00 0.00 39.64 38.82 1pqs n ILE 810 CO 0.00 0.00 0.00 -0.94 0.56 0.00 0.00 176.55 176.17 1pqs s SER 811 N 0.00 -0.82 -0.41 4.38 1.04 -1.26 -5.05 113.70 111.58 1pqs s SER 811 Ca 0.00 1.44 -0.05 0.00 0.48 0.00 0.00 55.95 57.82 1pqs s SER 811 Cb 0.00 1.39 -0.14 0.00 0.10 0.00 0.00 66.02 67.37 1pqs s SER 811 CO 0.00 -0.24 2.53 -2.65 0.98 0.00 0.00 173.24 173.86 1pqs n PRO 812 N 3.44 1.79 -1.93 4.02 -0.02 -1.26 -4.35 135.00 136.69 1pqs n PRO 812 Ca -0.17 -1.04 -0.20 0.00 -2.02 0.00 0.00 63.50 60.07 1pqs n PRO 812 Cb 0.57 -2.10 -0.05 0.00 -0.02 0.00 0.00 33.50 31.89 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 3.16 -0.41 -1.98 4.25 2.08 -1.26 -1.02 119.36 124.18 1pqs n ILE 813 Ca 0.38 0.00 -0.11 0.00 0.56 0.00 0.00 62.75 63.58 1pqs n ILE 813 Cb 0.45 -2.36 -0.02 0.00 -0.75 0.00 0.00 39.64 36.96 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 -3.10 -0.31 -3.90 1.39 -2.24 -1.26 -4.91 114.28 99.95 1pqs n THR 814 Ca -0.22 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.28 1pqs n THR 814 Cb 0.67 -1.36 -0.16 0.00 -2.10 0.00 0.00 70.33 67.38 1pqs n THR 814 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 1pqs s LYS 815 N -4.15 1.49 -0.09 -0.78 2.47 -0.19 -5.04 119.74 113.45 1pqs s LYS 815 Ca 0.00 -0.48 -0.13 0.00 -1.56 0.00 0.00 55.97 53.80 1pqs s LYS 815 Cb 0.00 -1.95 0.03 0.00 -1.46 0.00 0.00 37.83 34.45 1pqs s LYS 815 CO 0.00 -0.40 0.33 0.96 0.16 0.00 0.00 175.35 176.40 1pqs s ILE 816 N 1.63 0.02 0.05 5.43 -4.36 -1.26 -4.25 121.20 118.47 1pqs s ILE 816 Ca 0.01 -0.15 0.06 0.00 -0.26 0.00 0.00 60.65 60.31 1pqs s ILE 816 Cb -0.15 -0.53 -0.03 0.00 1.25 0.00 0.00 42.46 43.01 1pqs s ILE 816 CO -0.08 -0.08 -0.17 -0.54 0.24 0.00 0.00 174.94 174.30 1pqs s LYS 817 N -0.31 1.11 0.04 0.37 1.02 -0.85 -3.06 119.74 118.06 1pqs s LYS 817 Ca -0.04 -0.90 0.06 0.00 0.02 0.00 0.00 55.97 55.11 1pqs s LYS 817 Cb -0.03 -1.20 -0.02 0.00 -0.52 0.00 0.00 37.83 36.05 1pqs s LYS 817 CO 0.02 0.29 -0.18 1.52 -0.92 0.00 0.00 175.35 176.08 1pqs s TYR 818 N -0.92 1.59 0.05 3.18 -0.85 0.27 -0.17 117.35 120.50 1pqs s TYR 818 Ca 0.04 -0.37 0.06 0.00 -0.52 0.00 0.00 57.07 56.28 1pqs s TYR 818 Cb -0.09 -0.95 -0.02 0.00 0.38 0.00 0.00 41.96 41.28 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 -1.18 1.04 -0.02 -3.49 0.74 0.12 -0.93 119.66 115.94 1pqs s GLN 819 Ca 0.05 -0.83 0.06 0.00 0.05 0.00 0.00 55.36 54.69 1pqs s GLN 819 Cb -0.08 -1.08 -0.01 0.00 1.10 0.00 0.00 33.01 32.93 1pqs s GLN 819 CO 0.02 0.27 -0.19 0.16 -0.55 0.00 0.00 175.29 174.99 1pqs s ASP 820 N -1.22 2.31 -1.39 6.67 -4.77 -1.03 -0.88 116.67 116.36 1pqs s ASP 820 Ca 0.03 -0.36 0.00 0.00 -3.30 0.00 0.00 52.55 48.92 1pqs s ASP 820 Cb -0.08 -0.36 0.00 0.00 -1.09 0.00 0.00 42.92 41.39 1pqs s ASP 820 CO 0.02 0.22 0.00 -0.62 0.70 0.00 0.00 175.17 175.49 1pqs n GLU 821 N 2.73 -1.70 -3.93 2.11 1.02 -1.10 -1.68 120.64 118.09 1pqs n GLU 821 Ca -0.16 0.78 -0.27 0.00 -0.02 0.00 0.00 57.16 57.50 1pqs n GLU 821 Cb 0.53 -5.22 -0.00 0.00 -0.02 0.00 0.00 31.44 26.73 1pqs n GLU 821 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1pqs n ASP 822 N -1.24 -1.63 0.00 1.62 2.03 -1.26 -4.81 116.55 111.27 1pqs n ASP 822 Ca -0.16 -0.93 0.00 0.00 0.52 0.00 0.00 54.79 54.22 1pqs n ASP 822 Cb 0.55 -3.37 0.00 0.00 -0.72 0.00 0.00 41.12 37.58 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 -1.76 0.00 3.19 0.27 0.00 -0.68 -5.12 105.19 101.09 1pqs n GLY 823 Ca -0.20 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.94 1.99 -0.06 1.61 2.15 -1.16 -5.00 116.67 115.26 1pqs s ASP 824 Ca 0.00 -0.51 0.04 0.00 0.43 0.00 0.00 52.55 52.51 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 0.07 -0.18 0.12 -0.17 0.00 0.00 175.17 175.01 1pqs s PHE 825 N -0.89 1.84 -0.03 -5.34 5.36 -1.26 -2.46 117.98 115.20 1pqs s PHE 825 Ca 0.04 -0.62 -0.15 0.00 -0.96 0.00 0.00 56.93 55.23 1pqs s PHE 825 Cb -0.08 -1.26 0.03 0.00 -0.34 0.00 0.00 43.02 41.36 1pqs s PHE 825 CO 0.02 -0.24 0.33 0.54 -1.46 0.00 0.00 175.22 174.40 1pqs s VAL 826 N 0.24 0.05 0.02 3.12 0.11 -0.11 -5.00 120.40 118.83 1pqs s VAL 826 Ca -0.09 -0.41 0.07 0.00 -2.93 0.00 0.00 61.98 58.62 1pqs s VAL 826 Cb -0.14 -0.62 -0.02 0.00 -1.53 0.00 0.00 36.38 34.07 1pqs s VAL 826 CO 0.04 -0.23 -0.22 0.54 -3.33 0.00 0.00 175.10 171.90 1pqs s VAL 827 N -1.20 1.79 0.16 2.04 0.11 -1.26 0.97 120.40 123.01 1pqs s VAL 827 Ca -0.12 -1.12 0.06 0.00 -2.93 0.00 0.00 61.98 57.87 1pqs s VAL 827 Cb -0.05 -1.52 -0.04 0.00 -1.53 0.00 0.00 36.38 33.24 1pqs s VAL 827 CO 0.04 0.36 -0.13 -1.48 -3.33 0.00 0.00 175.10 170.56 1pqs s LEU 828 N -0.89 2.49 0.00 2.54 0.05 -1.17 -4.95 118.68 116.74 1pqs s LEU 828 Ca 0.09 -0.94 0.00 0.00 0.05 0.00 0.00 54.13 53.33 1pqs s LEU 828 Cb -0.09 -0.56 0.00 0.00 -2.05 0.00 0.00 46.19 43.49 1pqs s LEU 828 CO 0.01 -0.19 0.00 0.61 -0.55 0.00 0.00 176.35 176.22 1pqs n GLY 829 N 0.01 0.00 1.07 -3.48 0.00 -1.26 -4.55 105.19 96.98 1pqs n GLY 829 Ca -0.11 0.00 0.02 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.08 2.88 0.00 1.61 7.64 -1.26 -4.91 113.62 119.50 1pqs n SER 830 Ca 0.00 -2.38 0.00 0.00 1.01 0.00 0.00 58.87 57.50 1pqs n SER 830 Cb 0.00 -0.58 0.00 0.00 -1.01 0.00 0.00 64.21 62.62 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 0.23 0.00 -0.30 6.43 2.03 -1.26 -4.49 116.55 119.19 1pqs n ASP 831 Ca 0.11 0.00 0.12 0.00 0.52 0.00 0.00 54.79 55.54 1pqs n ASP 831 Cb 0.64 0.00 0.35 0.00 -0.72 0.00 0.00 41.12 41.39 1pqs n ASP 831 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 1pqs h GLU 832 N 0.00 0.72 -0.95 -0.67 4.57 -2.01 -1.06 114.58 115.18 1pqs h GLU 832 Ca 0.00 -0.04 0.15 0.00 -1.18 0.00 0.00 59.36 58.28 1pqs h GLU 832 Cb 0.00 -0.16 -0.09 0.00 -0.16 0.00 0.00 28.75 28.33 1pqs h GLU 832 CO 0.00 0.48 0.56 -0.44 -1.18 0.00 0.00 179.01 178.43 1pqs h ASP 833 N 0.74 0.76 -0.41 1.04 3.32 -1.97 -0.69 116.42 119.21 1pqs h ASP 833 Ca 0.48 0.07 -0.04 0.00 0.02 0.00 0.00 57.03 57.56 1pqs h ASP 833 Cb 0.74 -0.07 -0.02 0.00 0.22 0.00 0.00 39.33 40.20 1pqs h ASP 833 CO -0.24 0.34 0.10 -0.25 -1.72 0.00 0.00 179.24 177.48 1pqs h TRP 834 N 0.81 0.68 -0.60 4.55 -0.00 -1.57 -0.85 115.95 118.97 1pqs h TRP 834 Ca 0.51 -0.08 -0.02 0.00 -0.00 0.00 0.00 58.89 59.30 1pqs h TRP 834 Cb 0.65 -0.19 -0.03 0.00 -0.00 0.00 0.00 29.16 29.59 1pqs h TRP 834 CO -0.03 0.65 0.30 -0.97 -0.00 0.00 0.00 178.44 178.39 1pqs h ASN 835 N 0.51 0.76 -0.32 2.65 -1.24 -1.15 0.17 115.58 116.96 1pqs h ASN 835 Ca 0.13 -0.07 0.00 0.00 0.71 0.00 0.00 56.30 57.07 1pqs h ASN 835 Cb 0.31 -0.19 -0.02 0.00 0.73 0.00 0.00 38.32 39.15 1pqs h ASN 835 CO 0.00 0.63 0.21 0.58 -1.29 0.00 0.00 177.43 177.56 1pqs h VAL 836 N 0.85 1.08 -0.30 2.57 2.07 -0.78 -0.07 116.25 121.66 1pqs h VAL 836 Ca 0.21 -0.15 -0.00 0.00 0.82 0.00 0.00 66.70 67.58 1pqs h VAL 836 Cb 0.06 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.44 1pqs h VAL 836 CO -0.03 0.08 0.18 0.00 0.02 0.00 0.00 177.57 177.82 1pqs h ALA 837 N 1.11 0.39 -0.11 1.67 0.00 0.12 0.18 119.26 122.62 1pqs h ALA 837 Ca 0.12 -0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.01 1pqs h ALA 837 Cb -0.05 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 1pqs h ALA 837 CO -0.02 -0.12 -0.07 0.87 0.00 0.00 0.00 179.25 179.91 1pqs h LYS 838 N 0.39 -0.07 -0.91 0.00 1.57 -0.39 0.68 116.57 117.83 1pqs h LYS 838 Ca 0.11 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.88 1pqs h LYS 838 Cb 0.01 0.02 -0.04 0.00 0.08 0.00 0.00 32.23 32.29 1pqs h LYS 838 CO -0.02 -0.05 0.52 0.93 -0.57 0.00 0.00 179.45 180.26 1pqs h GLU 839 N -0.07 1.26 0.22 3.15 5.08 -0.80 0.82 114.58 124.23 1pqs h GLU 839 Ca 0.07 -0.14 0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1pqs h GLU 839 Cb 0.18 -0.25 -0.04 0.00 0.50 0.00 0.00 28.75 29.14 1pqs h GLU 839 CO -0.16 0.91 -0.37 1.98 -1.00 0.00 0.00 179.01 180.37 1pqs h MET 840 N 1.27 -0.64 0.78 2.33 4.05 0.07 0.16 114.93 122.95 1pqs h MET 840 Ca 0.32 0.04 -0.04 0.00 -0.28 0.00 0.00 59.70 59.75 1pqs h MET 840 Cb -0.00 0.15 0.01 0.00 -0.80 0.00 0.00 31.60 30.95 1pqs h MET 840 CO -0.06 -0.43 -0.37 -0.07 0.23 0.00 0.00 176.91 176.21 1pqs h LEU 841 N -0.67 -0.89 -0.20 3.39 3.38 -0.54 -1.44 115.31 118.35 1pqs h LEU 841 Ca 0.01 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 1pqs h LEU 841 Cb 0.66 0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.63 1pqs h LEU 841 CO -0.16 -0.60 0.09 0.00 0.09 0.00 0.00 178.44 177.86 1pqs h ALA 842 N -0.93 0.26 0.19 1.53 0.00 -0.82 -0.28 119.26 119.20 1pqs h ALA 842 Ca -0.11 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 1pqs h ALA 842 Cb 0.81 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.53 1pqs h ALA 842 CO 0.18 -0.16 -0.09 1.49 0.00 0.00 0.00 179.25 180.66 1pqs h GLU 843 N 0.18 -0.24 0.45 0.00 4.81 -0.75 -3.38 114.58 115.65 1pqs h GLU 843 Ca 0.07 0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.29 1pqs h GLU 843 Cb 0.15 0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.59 1pqs h GLU 843 CO -0.01 0.13 -0.21 -0.91 -0.73 0.00 0.00 179.01 177.28 1pqs h ASN 844 N -0.69 -0.51 0.00 1.04 2.35 -1.29 -3.48 115.58 113.00 1pqs h ASN 844 Ca -0.03 -0.06 0.00 0.00 -0.55 0.00 0.00 56.30 55.66 1pqs h ASN 844 Cb 0.49 0.13 0.00 0.00 0.05 0.00 0.00 38.32 38.99 1pqs h ASN 844 CO 0.04 -0.09 0.00 -0.46 -1.65 0.00 0.00 177.43 175.28 1pqs n ASN 845 N -5.19 0.00 -4.48 5.81 0.23 -0.22 -5.08 115.26 106.33 1pqs n ASN 845 Ca -0.09 0.00 -0.28 0.00 -0.53 0.00 0.00 54.58 53.68 1pqs n ASN 845 Cb 0.28 0.00 0.26 0.00 -2.08 0.00 0.00 39.78 38.23 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 -0.99 0.00 -3.83 8.01 -0.57 -4.88 118.70 116.44 1pqs s GLU 846 Ca 0.00 0.91 0.00 0.00 0.01 0.00 0.00 54.97 55.89 1pqs s GLU 846 Cb 0.00 -1.54 0.00 0.00 -4.31 0.00 0.00 34.13 28.28 1pqs s GLU 846 CO 0.00 -3.79 0.00 1.17 0.01 0.00 0.00 175.26 172.65 1pqs n LYS 847 N -4.97 0.00 -1.96 1.61 3.00 -1.26 -4.02 118.16 110.56 1pqs n LYS 847 Ca 0.03 0.00 -0.42 0.00 -0.00 0.00 0.00 58.31 57.92 1pqs n LYS 847 Cb 0.54 0.00 -0.03 0.00 0.00 0.00 0.00 35.03 35.54 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 -0.88 2.43 0.02 5.64 5.36 -1.26 -3.66 117.98 125.64 1pqs s PHE 848 Ca 0.00 0.35 0.05 0.00 -0.96 0.00 0.00 56.93 56.38 1pqs s PHE 848 Cb 0.00 -3.94 -0.02 0.00 -0.34 0.00 0.00 43.02 38.72 1pqs s PHE 848 CO 0.00 -3.75 -0.16 -1.17 -1.46 0.00 0.00 175.22 168.68 1pqs s LEU 849 N 2.69 2.13 0.04 6.12 2.96 -0.50 -2.72 118.68 129.40 1pqs s LEU 849 Ca 0.73 -0.41 0.05 0.00 -0.22 0.00 0.00 54.13 54.28 1pqs s LEU 849 Cb -0.39 -0.72 -0.02 0.00 0.50 0.00 0.00 46.19 45.56 1pqs s LEU 849 CO 0.32 0.10 -0.15 0.20 -1.32 0.00 0.00 176.35 175.50 1pqs s ASN 850 N -0.90 1.82 -0.06 3.68 0.01 -0.06 -0.67 114.94 118.76 1pqs s ASN 850 Ca 0.04 -0.46 0.03 0.00 -0.71 0.00 0.00 52.86 51.75 1pqs s ASN 850 Cb -0.07 -0.13 0.01 0.00 0.41 0.00 0.00 41.25 41.47 1pqs s ASN 850 CO 0.01 0.06 -0.14 -0.63 -1.51 0.00 0.00 177.10 174.89 1pqs s ILE 851 N -0.82 1.24 -0.14 0.60 -1.09 0.23 0.13 121.20 121.35 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 -1.11 -0.03 0.00 -1.58 0.00 0.00 42.46 39.65 1pqs s ILE 851 CO 0.01 0.38 -0.01 -0.60 -1.23 0.00 0.00 174.94 173.49 1pqs s ARG 852 N 0.53 3.54 -0.10 2.79 3.52 0.76 0.20 118.95 130.19 1pqs s ARG 852 Ca -0.13 -0.46 -0.06 0.00 -0.13 0.00 0.00 55.73 54.95 1pqs s ARG 852 Cb -0.15 -2.94 -0.04 0.00 -1.56 0.00 0.00 34.95 30.26 1pqs s ARG 852 CO 0.04 0.38 0.13 -0.51 -0.81 0.00 0.00 175.30 174.53 1pqs s LEU 853 N 0.01 4.30 0.00 -0.88 2.01 -1.26 -2.01 118.68 120.84 1pqs s LEU 853 Ca 0.02 0.42 0.00 0.00 0.01 0.00 0.00 54.13 54.58 1pqs s LEU 853 Cb -0.13 -2.10 0.00 0.00 0.01 0.00 0.00 46.19 43.97 1pqs s LEU 853 CO 0.02 0.39 0.00 0.00 1.01 0.00 0.00 176.35 177.77