#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 -0.88 0.00 1.43 0.28 -1.26 -4.83 120.64 115.39 1pqs n GLU 779 Ca 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 57.16 57.10 1pqs n GLU 779 Cb 0.00 -3.82 0.00 0.00 1.43 0.00 0.00 31.44 29.05 1pqs n GLU 779 CO 0.00 0.00 0.00 1.51 -0.16 0.00 0.00 177.13 178.48 1pqs n ILE 780 N -4.35 0.00 -3.76 3.84 0.00 -1.23 -4.73 119.36 109.13 1pqs n ILE 780 Ca -0.19 0.00 -0.13 0.00 0.00 0.00 0.00 62.75 62.43 1pqs n ILE 780 Cb 0.61 0.00 -0.10 0.00 0.00 0.00 0.00 39.64 40.16 1pqs n ILE 780 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 176.55 176.67 1pqs s PHE 781 N -0.90 -0.25 -0.09 9.51 5.36 0.11 -4.87 117.98 126.85 1pqs s PHE 781 Ca 0.00 0.53 0.02 0.00 -0.96 0.00 0.00 56.93 56.52 1pqs s PHE 781 Cb 0.00 0.10 0.01 0.00 -0.34 0.00 0.00 43.02 42.80 1pqs s PHE 781 CO 0.00 -0.29 -0.14 0.99 -1.46 0.00 0.00 175.22 174.31 1pqs s THR 782 N -0.67 1.38 -0.06 0.12 2.01 -1.26 0.14 115.64 117.30 1pqs s THR 782 Ca -0.08 -0.59 -0.14 0.00 0.31 0.00 0.00 61.69 61.19 1pqs s THR 782 Cb -0.04 -1.26 0.03 0.00 0.01 0.00 0.00 72.50 71.24 1pqs s THR 782 CO 0.03 0.41 0.33 -0.22 -0.69 0.00 0.00 174.62 174.48 1pqs s LEU 783 N 0.86 0.74 -0.12 4.42 2.96 0.13 -4.98 118.68 122.68 1pqs s LEU 783 Ca -0.10 0.32 0.00 0.00 -0.22 0.00 0.00 54.13 54.13 1pqs s LEU 783 Cb -0.15 1.28 0.02 0.00 0.50 0.00 0.00 46.19 47.84 1pqs s LEU 783 CO 0.01 -0.34 -0.12 -0.76 -1.32 0.00 0.00 176.35 173.82 1pqs s LEU 784 N -0.81 1.50 -0.25 -0.68 1.02 -1.26 -0.21 118.68 117.98 1pqs s LEU 784 Ca -0.09 -0.40 -0.29 0.00 0.02 0.00 0.00 54.13 53.38 1pqs s LEU 784 Cb -0.04 -1.02 -0.03 0.00 0.02 0.00 0.00 46.19 45.12 1pqs s LEU 784 CO 0.03 -0.06 1.80 0.54 0.02 0.00 0.00 176.35 178.67 1pqs s VAL 785 N 1.45 3.47 -0.18 -1.59 0.11 -1.19 -4.88 120.40 117.59 1pqs s VAL 785 Ca 0.02 0.50 -0.22 0.00 -2.93 0.00 0.00 61.98 59.35 1pqs s VAL 785 Cb -0.13 -3.55 -0.21 0.00 -1.53 0.00 0.00 36.38 30.95 1pqs s VAL 785 CO -0.08 -0.30 0.36 -0.33 -3.33 0.00 0.00 175.10 171.43 1pqs h GLU 786 N 12.25 0.02 -1.00 1.54 5.08 -1.98 -3.41 114.58 127.08 1pqs h GLU 786 Ca -0.36 -0.04 -0.48 0.00 -1.00 0.00 0.00 59.36 57.48 1pqs h GLU 786 Cb 1.18 0.01 -0.42 0.00 0.50 0.00 0.00 28.75 30.02 1pqs h GLU 786 CO 1.01 1.02 -0.90 1.63 -1.00 0.00 0.00 179.01 180.76 1pqs n LYS 787 N -4.41 2.82 0.00 2.33 4.01 -1.26 -4.98 118.16 116.67 1pqs n LYS 787 Ca -0.27 -4.02 0.00 0.00 -0.51 0.00 0.00 58.31 53.51 1pqs n LYS 787 Cb 0.66 -1.98 0.00 0.00 -0.51 0.00 0.00 35.03 33.20 1pqs n LYS 787 CO 0.00 0.00 0.00 1.55 -1.11 0.00 0.00 177.40 177.84 1pqs n VAL 788 N -0.50 0.00 -2.16 -0.18 3.14 -1.26 -4.76 118.33 112.61 1pqs n VAL 788 Ca 0.30 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.68 1pqs n VAL 788 Cb 0.81 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 33.59 1pqs n VAL 788 CO 0.00 0.00 0.00 0.79 -6.46 0.00 0.00 176.83 171.16 1pqs n TRP 789 N 0.00 -4.84 -0.93 1.45 8.01 -1.26 -4.77 117.44 115.09 1pqs n TRP 789 Ca 0.00 2.91 -0.13 0.00 -1.31 0.00 0.00 57.50 58.97 1pqs n TRP 789 Cb 0.00 -3.73 -0.05 0.00 -2.01 0.00 0.00 31.31 25.51 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 1.84 5.79 0.00 -0.99 4.05 -1.26 -4.75 115.26 119.95 1pqs n ASN 790 Ca 0.00 -2.74 0.00 0.00 0.45 0.00 0.00 54.58 52.29 1pqs n ASN 790 Cb 0.00 -1.22 0.00 0.00 1.23 0.00 0.00 39.78 39.79 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 1.42 0.00 -0.24 1.20 7.35 -1.26 -4.26 117.46 121.67 1pqs n PHE 791 Ca 0.29 0.00 0.04 0.00 -0.76 0.00 0.00 57.45 57.02 1pqs n PHE 791 Cb 0.65 0.00 0.28 0.00 0.35 0.00 0.00 39.48 40.76 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 0.82 -0.26 -2.13 3.58 -1.98 0.72 116.42 117.16 1pqs h ASP 792 Ca 0.00 -0.00 -0.02 0.00 0.42 0.00 0.00 57.03 57.42 1pqs h ASP 792 Cb 0.00 -0.18 -0.01 0.00 1.72 0.00 0.00 39.33 40.86 1pqs h ASP 792 CO 0.00 0.55 0.07 0.44 -2.88 0.00 0.00 179.24 177.42 1pqs h ASP 793 N 0.94 0.39 -0.77 2.28 3.32 -1.89 -0.01 116.42 120.68 1pqs h ASP 793 Ca 0.33 -0.23 -0.02 0.00 0.02 0.00 0.00 57.03 57.13 1pqs h ASP 793 Cb 0.12 -0.10 -0.04 0.00 0.22 0.00 0.00 39.33 39.53 1pqs h ASP 793 CO -0.11 0.51 0.39 0.25 -1.72 0.00 0.00 179.24 178.56 1pqs h LEU 794 N 0.25 0.99 0.35 1.55 5.85 -1.46 -0.89 115.31 121.95 1pqs h LEU 794 Ca 0.08 -0.12 -0.02 0.00 0.84 0.00 0.00 57.88 58.66 1pqs h LEU 794 Cb 0.27 -0.25 0.00 0.00 0.37 0.00 0.00 40.66 41.05 1pqs h LEU 794 CO 0.00 0.83 -0.17 0.40 -0.34 0.00 0.00 178.44 179.17 1pqs h ILE 795 N 1.08 0.66 -0.54 4.05 1.08 0.70 -0.11 117.51 124.42 1pqs h ILE 795 Ca 0.27 -0.05 -0.03 0.00 -0.39 0.00 0.00 64.86 64.65 1pqs h ILE 795 Cb 0.09 0.69 -0.03 0.00 -3.07 0.00 0.00 36.82 34.51 1pqs h ILE 795 CO -0.04 0.01 0.21 0.00 -0.69 0.00 0.00 178.15 177.64 1pqs h MET 796 N -0.50 0.77 -0.34 2.37 -0.00 -0.84 0.30 114.93 116.69 1pqs h MET 796 Ca -0.05 -0.12 -0.01 0.00 -0.00 0.00 0.00 59.70 59.53 1pqs h MET 796 Cb 0.38 -0.14 -0.02 0.00 -0.00 0.00 0.00 31.60 31.82 1pqs h MET 796 CO 0.08 0.64 0.19 0.00 -0.00 0.00 0.00 176.91 177.82 1pqs h ALA 797 N 1.47 0.43 -0.09 -3.00 0.00 -0.94 0.45 119.26 117.58 1pqs h ALA 797 Ca 0.18 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.02 1pqs h ALA 797 Cb 0.16 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 1pqs h ALA 797 CO -0.02 -0.04 0.06 0.82 0.00 0.00 0.00 179.25 180.07 1pqs h ILE 798 N 0.43 1.02 -0.27 0.00 2.04 -0.22 -0.24 117.51 120.26 1pqs h ILE 798 Ca 0.12 -0.04 0.03 0.00 1.00 0.00 0.00 64.86 65.97 1pqs h ILE 798 Cb 0.05 0.89 -0.03 0.00 -0.74 0.00 0.00 36.82 36.99 1pqs h ILE 798 CO -0.02 0.02 0.09 0.78 0.00 0.00 0.00 178.15 179.02 1pqs h ASN 799 N 0.12 0.09 -0.30 1.72 -0.26 -0.09 0.19 115.58 117.05 1pqs h ASN 799 Ca 0.03 0.03 -0.08 0.00 -0.56 0.00 0.00 56.30 55.72 1pqs h ASN 799 Cb -0.01 0.02 -0.01 0.00 -1.06 0.00 0.00 38.32 37.26 1pqs h ASN 799 CO -0.01 0.09 -0.13 0.28 -1.06 0.00 0.00 177.43 176.60 1pqs h SER 800 N 0.21 0.64 -0.13 5.81 0.02 -0.81 -3.31 113.55 115.98 1pqs h SER 800 Ca 0.12 -0.40 -0.04 0.00 -0.84 0.00 0.00 61.79 60.64 1pqs h SER 800 Cb 0.09 -0.18 -0.00 0.00 0.14 0.00 0.00 62.40 62.46 1pqs h SER 800 CO -0.13 0.89 -0.06 0.50 -1.14 0.00 0.00 176.83 176.90 1pqs h LYS 801 N 0.37 0.27 -5.36 3.45 3.64 -0.83 -3.33 116.57 114.79 1pqs h LYS 801 Ca 0.07 -0.11 -0.64 0.00 -1.27 0.00 0.00 60.65 58.69 1pqs h LYS 801 Cb 0.65 -0.01 -0.06 0.00 -0.41 0.00 0.00 32.23 32.40 1pqs h LYS 801 CO 0.04 0.60 2.26 -0.89 -2.27 0.00 0.00 179.45 179.19 1pqs n ILE 802 N -4.69 3.49 0.08 2.00 5.41 0.04 -4.67 119.36 121.03 1pqs n ILE 802 Ca -0.06 -3.49 -0.05 0.00 1.00 0.00 0.00 62.75 60.15 1pqs n ILE 802 Cb 0.28 -2.38 -0.05 0.00 -0.71 0.00 0.00 39.64 36.78 1pqs n ILE 802 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.55 176.83 1pqs h SER 803 N 7.53 0.00 0.10 4.38 0.02 -1.77 -3.17 113.55 120.63 1pqs h SER 803 Ca 0.44 0.00 0.01 0.00 -0.84 0.00 0.00 61.79 61.40 1pqs h SER 803 Cb 0.82 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.34 1pqs h SER 803 CO 1.54 0.89 -0.13 -1.13 -1.14 0.00 0.00 176.83 176.85 1pqs h ASN 804 N 0.00 -0.37 -0.39 3.07 -1.24 -1.94 -2.35 115.58 112.37 1pqs h ASN 804 Ca -0.01 0.04 -0.04 0.00 0.71 0.00 0.00 56.30 57.01 1pqs h ASN 804 Cb 1.61 0.14 -0.02 0.00 0.73 0.00 0.00 38.32 40.78 1pqs h ASN 804 CO 0.12 -0.20 0.10 0.00 -1.29 0.00 0.00 177.43 176.15 1pqs h THR 805 N -0.28 1.23 0.00 -3.57 1.03 -1.98 -3.43 112.91 105.90 1pqs h THR 805 Ca 0.02 -0.77 0.00 0.00 -0.01 0.00 0.00 66.41 65.65 1pqs h THR 805 Cb 0.28 0.99 0.00 0.00 -1.07 0.00 0.00 68.15 68.35 1pqs h THR 805 CO -0.06 0.27 0.00 1.41 -0.01 0.00 0.00 175.52 177.12 1pqs n HIS 806 N -4.58 0.00 0.00 0.00 8.25 -1.21 -5.05 115.22 112.62 1pqs n HIS 806 Ca -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.45 1pqs n HIS 806 Cb 0.20 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.31 1pqs n HIS 806 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 1pqs n ASN 807 N -1.07 0.00 -2.91 0.41 5.15 -0.89 -4.47 115.26 111.48 1pqs n ASN 807 Ca 0.00 0.00 -0.29 0.00 -0.60 0.00 0.00 54.58 53.69 1pqs n ASN 807 Cb 0.00 0.00 -0.07 0.00 -0.53 0.00 0.00 39.78 39.18 1pqs n ASN 807 CO 0.00 0.00 0.00 -0.46 1.40 0.00 0.00 177.26 178.20 1pqs n ASN 808 N 3.08 7.37 -0.10 1.20 2.04 -1.26 -4.40 115.26 123.19 1pqs n ASN 808 Ca 0.00 -2.51 -0.09 0.00 -0.44 0.00 0.00 54.58 51.54 1pqs n ASN 808 Cb 0.00 -1.47 -0.02 0.00 -2.53 0.00 0.00 39.78 35.77 1pqs n ASN 808 CO 0.00 0.00 0.00 0.78 -0.44 0.00 0.00 177.26 177.60 1pqs h ASN 809 N 4.52 0.39 0.00 0.53 2.35 -1.79 -3.46 115.58 118.13 1pqs h ASN 809 Ca 0.64 -0.07 0.00 0.00 -0.55 0.00 0.00 56.30 56.32 1pqs h ASN 809 Cb 0.63 -0.10 0.00 0.00 0.05 0.00 0.00 38.32 38.90 1pqs h ASN 809 CO 1.29 0.35 0.00 -0.38 -1.65 0.00 0.00 177.43 177.04 1pqs n ILE 810 N -4.81 0.00 -3.67 2.81 2.08 -1.26 -4.67 119.36 109.83 1pqs n ILE 810 Ca -0.01 0.00 -0.09 0.00 0.56 0.00 0.00 62.75 63.21 1pqs n ILE 810 Cb 0.06 0.00 -0.09 0.00 -0.75 0.00 0.00 39.64 38.86 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 -0.69 -1.44 4.38 1.04 -1.26 -4.98 113.70 110.75 1pqs s SER 811 Ca 0.00 1.16 -0.10 0.00 0.48 0.00 0.00 55.95 57.49 1pqs s SER 811 Cb 0.00 1.10 -0.11 0.00 0.10 0.00 0.00 66.02 67.11 1pqs s SER 811 CO 0.00 -0.21 3.03 -2.65 0.98 0.00 0.00 173.24 174.39 1pqs n PRO 812 N 4.41 3.50 0.00 4.02 -0.02 -1.26 -4.56 135.00 141.08 1pqs n PRO 812 Ca -0.21 -2.06 0.00 0.00 -2.02 0.00 0.00 63.50 59.21 1pqs n PRO 812 Cb 0.56 -2.71 0.00 0.00 -0.02 0.00 0.00 33.50 31.33 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 3.47 0.00 0.00 4.25 2.08 -1.26 -3.76 119.36 124.14 1pqs n ILE 813 Ca 0.75 0.00 0.00 0.00 0.56 0.00 0.00 62.75 64.06 1pqs n ILE 813 Cb 0.30 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 39.19 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 -0.92 1.39 -2.24 -1.26 -4.79 114.28 104.74 1pqs n THR 814 Ca 0.00 0.00 -0.13 0.00 -2.27 0.00 0.00 64.05 61.65 1pqs n THR 814 Cb 0.00 0.00 -0.04 0.00 -2.10 0.00 0.00 70.33 68.19 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 -1.67 1.73 -2.81 -0.78 4.76 -1.25 -4.85 118.16 113.29 1pqs n LYS 815 Ca 0.00 -1.13 -0.38 0.00 -2.87 0.00 0.00 58.31 53.93 1pqs n LYS 815 Cb 0.00 -1.62 -0.06 0.00 -1.84 0.00 0.00 35.03 31.50 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 -0.88 4.20 0.02 -0.18 -4.36 -1.26 -4.60 121.20 114.14 1pqs s ILE 816 Ca 0.35 1.87 0.06 0.00 -0.26 0.00 0.00 60.65 62.67 1pqs s ILE 816 Cb 0.22 -4.12 -0.02 0.00 1.25 0.00 0.00 42.46 39.79 1pqs s ILE 816 CO -0.04 0.29 -0.18 -0.75 0.24 0.00 0.00 174.94 174.50 1pqs s LYS 817 N -1.70 1.29 0.04 0.37 2.20 -0.64 -2.99 119.74 118.32 1pqs s LYS 817 Ca 0.46 -0.78 0.07 0.00 -0.36 0.00 0.00 55.97 55.35 1pqs s LYS 817 Cb -0.21 -1.32 -0.02 0.00 -1.51 0.00 0.00 37.83 34.76 1pqs s LYS 817 CO 0.26 0.34 -0.19 1.52 -0.36 0.00 0.00 175.35 176.93 1pqs s TYR 818 N -0.67 1.63 0.06 4.03 -0.85 0.28 -0.24 117.35 121.59 1pqs s TYR 818 Ca 0.06 -0.37 0.06 0.00 -0.52 0.00 0.00 57.07 56.30 1pqs s TYR 818 Cb -0.08 -0.97 -0.03 0.00 0.38 0.00 0.00 41.96 41.26 1pqs s TYR 818 CO 0.01 0.08 -0.17 -1.14 -1.52 0.00 0.00 175.55 172.81 1pqs s GLN 819 N -1.19 1.01 0.05 -3.49 0.74 0.25 -0.19 119.66 116.85 1pqs s GLN 819 Ca 0.06 -0.93 0.08 0.00 0.05 0.00 0.00 55.36 54.62 1pqs s GLN 819 Cb -0.09 -1.09 -0.03 0.00 1.10 0.00 0.00 33.01 32.90 1pqs s GLN 819 CO 0.02 0.26 -0.22 0.16 -0.55 0.00 0.00 175.29 174.96 1pqs s ASP 820 N -1.48 2.59 0.43 6.67 1.47 -0.67 -0.60 116.67 125.09 1pqs s ASP 820 Ca 0.03 -0.55 0.26 0.00 1.18 0.00 0.00 52.55 53.47 1pqs s ASP 820 Cb -0.09 -0.21 1.32 0.00 -0.34 0.00 0.00 42.92 43.60 1pqs s ASP 820 CO 0.02 0.17 1.68 -0.08 0.68 0.00 0.00 175.17 177.64 1pqs h GLU 821 N 4.77 0.18 -0.43 2.11 4.57 -1.87 0.21 114.58 124.12 1pqs h GLU 821 Ca -0.44 -0.01 0.08 0.00 -1.18 0.00 0.00 59.36 57.81 1pqs h GLU 821 Cb 1.16 -0.04 -0.07 0.00 -0.16 0.00 0.00 28.75 29.64 1pqs h GLU 821 CO 0.43 0.12 0.02 0.22 -1.18 0.00 0.00 179.01 178.62 1pqs h ASP 822 N 0.19 -0.15 0.00 1.04 3.58 -1.95 -3.46 116.42 115.67 1pqs h ASP 822 Ca 0.73 0.10 0.00 0.00 0.42 0.00 0.00 57.03 58.27 1pqs h ASP 822 Cb 2.19 0.17 0.00 0.00 1.72 0.00 0.00 39.33 43.41 1pqs h ASP 822 CO -0.35 -0.04 0.00 0.61 -2.88 0.00 0.00 179.24 176.58 1pqs n GLY 823 N -1.28 0.22 3.02 -0.78 0.00 0.73 -5.17 105.19 101.92 1pqs n GLY 823 Ca 0.04 -0.19 -0.10 0.00 0.00 0.00 0.00 46.02 45.76 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 0.00 0.11 -0.10 1.61 2.15 -1.19 -4.96 116.67 114.29 1pqs s ASP 824 Ca 0.00 -0.28 0.03 0.00 0.43 0.00 0.00 52.55 52.72 1pqs s ASP 824 Cb 0.00 0.14 0.01 0.00 -0.30 0.00 0.00 42.92 42.77 1pqs s ASP 824 CO 0.00 -0.27 -0.18 -0.36 -0.17 0.00 0.00 175.17 174.19 1pqs s PHE 825 N -1.16 2.09 0.03 -5.34 0.40 -1.26 -1.67 117.98 111.07 1pqs s PHE 825 Ca -0.13 -0.92 0.01 0.00 -0.60 0.00 0.00 56.93 55.30 1pqs s PHE 825 Cb -0.07 -1.46 -0.02 0.00 0.51 0.00 0.00 43.02 41.97 1pqs s PHE 825 CO 0.00 -0.43 -0.05 0.08 0.70 0.00 0.00 175.22 175.52 1pqs s VAL 826 N 0.71 0.29 -0.06 -0.44 1.01 0.74 -4.97 120.40 117.68 1pqs s VAL 826 Ca -0.12 -0.95 0.05 0.00 0.00 0.00 0.00 61.98 60.96 1pqs s VAL 826 Cb -0.16 -0.40 -0.00 0.00 0.00 0.00 0.00 36.38 35.81 1pqs s VAL 826 CO 0.03 -0.43 -0.21 -0.69 0.00 0.00 0.00 175.10 173.79 1pqs s VAL 827 N -1.37 1.79 0.09 2.92 1.01 -1.26 0.99 120.40 124.57 1pqs s VAL 827 Ca -0.13 -0.91 0.06 0.00 0.00 0.00 0.00 61.98 61.01 1pqs s VAL 827 Cb -0.10 -1.53 -0.03 0.00 0.00 0.00 0.00 36.38 34.72 1pqs s VAL 827 CO -0.00 0.50 -0.17 -1.48 0.00 0.00 0.00 175.10 173.95 1pqs s LEU 828 N 0.04 2.30 0.00 3.92 0.05 -1.16 -4.94 118.68 118.89 1pqs s LEU 828 Ca -0.07 -0.66 0.00 0.00 0.05 0.00 0.00 54.13 53.45 1pqs s LEU 828 Cb -0.14 -0.67 0.00 0.00 -2.05 0.00 0.00 46.19 43.33 1pqs s LEU 828 CO 0.04 -0.03 0.00 0.61 -0.55 0.00 0.00 176.35 176.42 1pqs n GLY 829 N 1.14 0.00 1.90 -3.48 0.00 -1.26 -4.56 105.19 98.93 1pqs n GLY 829 Ca -0.20 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.82 0.00 1.61 2.88 -1.26 -5.05 113.62 110.97 1pqs n SER 830 Ca 0.00 -1.62 0.00 0.00 -1.33 0.00 0.00 58.87 55.92 1pqs n SER 830 Cb 0.00 0.37 0.00 0.00 -0.75 0.00 0.00 64.21 63.83 1pqs n SER 830 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1pqs n ASP 831 N -0.74 0.00 -0.25 -3.46 8.00 -1.26 -4.40 116.55 114.45 1pqs n ASP 831 Ca -0.12 0.00 -0.01 0.00 0.71 0.00 0.00 54.79 55.37 1pqs n ASP 831 Cb 0.68 0.00 0.10 0.00 -0.02 0.00 0.00 41.12 41.89 1pqs n ASP 831 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 1pqs h GLU 832 N 0.00 0.74 -0.14 -1.24 3.07 -1.99 -1.56 114.58 113.47 1pqs h GLU 832 Ca 0.00 -0.04 0.02 0.00 -0.50 0.00 0.00 59.36 58.84 1pqs h GLU 832 Cb 0.00 -0.17 -0.02 0.00 -0.84 0.00 0.00 28.75 27.72 1pqs h GLU 832 CO 0.00 0.49 -0.00 -0.44 -1.40 0.00 0.00 179.01 177.66 1pqs h ASP 833 N 0.77 -0.05 -0.74 1.42 3.32 -1.92 0.08 116.42 119.29 1pqs h ASP 833 Ca 0.31 0.03 -0.06 0.00 0.02 0.00 0.00 57.03 57.33 1pqs h ASP 833 Cb 0.16 0.05 -0.03 0.00 0.22 0.00 0.00 39.33 39.73 1pqs h ASP 833 CO -0.17 -0.01 0.23 -0.25 -1.72 0.00 0.00 179.24 177.33 1pqs h TRP 834 N 0.05 1.19 -0.60 4.55 -0.00 -1.89 -1.91 115.95 117.34 1pqs h TRP 834 Ca 0.06 -0.12 0.07 0.00 -0.00 0.00 0.00 58.89 58.91 1pqs h TRP 834 Cb 0.08 -0.34 -0.06 0.00 -0.00 0.00 0.00 29.16 28.83 1pqs h TRP 834 CO -0.15 0.93 0.27 -0.97 -0.00 0.00 0.00 178.44 178.53 1pqs h ASN 835 N 1.10 0.34 -0.41 2.65 -1.24 -0.64 0.30 115.58 117.69 1pqs h ASN 835 Ca 0.24 0.05 0.02 0.00 0.71 0.00 0.00 56.30 57.32 1pqs h ASN 835 Cb 0.30 -0.00 -0.03 0.00 0.73 0.00 0.00 38.32 39.32 1pqs h ASN 835 CO -0.01 0.22 0.24 0.58 -1.29 0.00 0.00 177.43 177.17 1pqs h VAL 836 N 0.50 1.04 -0.17 2.57 2.07 -0.47 0.47 116.25 122.26 1pqs h VAL 836 Ca 0.29 -0.17 -0.00 0.00 0.82 0.00 0.00 66.70 67.64 1pqs h VAL 836 Cb 0.28 0.51 -0.01 0.00 -1.52 0.00 0.00 31.29 30.55 1pqs h VAL 836 CO -0.24 0.09 0.10 0.00 0.02 0.00 0.00 177.57 177.54 1pqs h ALA 837 N 1.19 0.22 -0.20 1.67 0.00 -0.49 -0.71 119.26 120.93 1pqs h ALA 837 Ca 0.16 -0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.07 1pqs h ALA 837 Cb 0.01 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 1pqs h ALA 837 CO -0.08 -0.27 -0.02 0.87 0.00 0.00 0.00 179.25 179.76 1pqs h LYS 838 N 0.19 0.04 -0.90 0.00 1.57 -0.03 0.51 116.57 117.95 1pqs h LYS 838 Ca 0.06 -0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.86 1pqs h LYS 838 Cb 0.04 -0.01 -0.05 0.00 0.08 0.00 0.00 32.23 32.29 1pqs h LYS 838 CO -0.01 0.03 0.59 0.93 -0.57 0.00 0.00 179.45 180.41 1pqs h GLU 839 N 0.04 1.13 0.33 3.15 5.08 -0.78 -0.04 114.58 123.50 1pqs h GLU 839 Ca 0.09 -0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 58.38 1pqs h GLU 839 Cb 0.13 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.11 1pqs h GLU 839 CO -0.17 0.75 -0.25 1.98 -1.00 0.00 0.00 179.01 180.31 1pqs h MET 840 N 1.17 -0.57 0.76 2.33 4.05 -0.40 -0.51 114.93 121.76 1pqs h MET 840 Ca 0.34 0.04 -0.03 0.00 -0.28 0.00 0.00 59.70 59.77 1pqs h MET 840 Cb -0.06 0.13 0.00 0.00 -0.80 0.00 0.00 31.60 30.87 1pqs h MET 840 CO -0.10 -0.38 -0.42 -0.07 0.23 0.00 0.00 176.91 176.17 1pqs h LEU 841 N -0.59 -1.03 -0.02 3.39 3.38 -0.53 -1.46 115.31 118.45 1pqs h LEU 841 Ca -0.03 0.05 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 1pqs h LEU 841 Cb 0.51 0.29 -0.00 0.00 0.09 0.00 0.00 40.66 41.55 1pqs h LEU 841 CO -0.00 -0.67 0.01 0.00 0.09 0.00 0.00 178.44 177.86 1pqs h ALA 842 N -0.90 0.03 -0.06 1.53 0.00 -1.03 -1.23 119.26 117.60 1pqs h ALA 842 Ca -0.10 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.72 1pqs h ALA 842 Cb 0.86 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.64 1pqs h ALA 842 CO 0.13 -0.41 -0.03 0.93 0.00 0.00 0.00 179.25 179.88 1pqs h GLU 843 N -0.10 0.12 0.49 0.00 4.39 -1.15 -3.36 114.58 114.97 1pqs h GLU 843 Ca 0.01 -0.05 -0.02 0.00 0.34 0.00 0.00 59.36 59.63 1pqs h GLU 843 Cb 0.13 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.79 1pqs h GLU 843 CO -0.00 0.50 -0.24 -0.91 -1.16 0.00 0.00 179.01 177.20 1pqs h ASN 844 N -0.26 -0.56 0.00 1.42 -0.26 -1.29 -3.48 115.58 111.15 1pqs h ASN 844 Ca 0.01 -0.05 0.00 0.00 -0.56 0.00 0.00 56.30 55.71 1pqs h ASN 844 Cb 0.46 0.14 0.00 0.00 -1.06 0.00 0.00 38.32 37.87 1pqs h ASN 844 CO 0.01 -0.15 0.00 -0.46 -1.06 0.00 0.00 177.43 175.77 1pqs n ASN 845 N -5.23 0.00 -4.71 5.81 0.23 -0.50 -5.09 115.26 105.77 1pqs n ASN 845 Ca -0.09 0.00 -0.38 0.00 -0.53 0.00 0.00 54.58 53.57 1pqs n ASN 845 Cb 0.29 0.00 0.05 0.00 -2.08 0.00 0.00 39.78 38.04 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 1.37 0.00 -3.83 2.13 -1.01 -4.91 120.64 114.39 1pqs n GLU 846 Ca 0.00 0.51 0.00 0.00 0.66 0.00 0.00 57.16 58.33 1pqs n GLU 846 Cb 0.00 -2.46 0.00 0.00 0.27 0.00 0.00 31.44 29.25 1pqs n GLU 846 CO 0.00 0.00 0.00 1.17 -0.41 0.00 0.00 177.13 177.89 1pqs n LYS 847 N -1.20 2.72 -1.80 5.31 4.81 -1.26 -4.17 118.16 122.57 1pqs n LYS 847 Ca 0.12 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.14 1pqs n LYS 847 Cb 0.46 -0.39 -0.03 0.00 0.02 0.00 0.00 35.03 35.09 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 -0.42 2.11 -0.00 5.64 5.36 -1.26 -3.19 117.98 126.22 1pqs s PHE 848 Ca 0.00 0.04 0.03 0.00 -0.96 0.00 0.00 56.93 56.05 1pqs s PHE 848 Cb 0.00 -4.10 -0.01 0.00 -0.34 0.00 0.00 43.02 38.57 1pqs s PHE 848 CO 0.00 -4.57 -0.10 -1.17 -1.46 0.00 0.00 175.22 167.92 1pqs s LEU 849 N 3.02 2.03 0.04 6.12 2.96 0.70 -2.78 118.68 130.78 1pqs s LEU 849 Ca 0.79 -0.20 0.05 0.00 -0.22 0.00 0.00 54.13 54.55 1pqs s LEU 849 Cb -0.43 -0.50 -0.02 0.00 0.50 0.00 0.00 46.19 45.74 1pqs s LEU 849 CO 0.35 0.11 -0.16 0.20 -1.32 0.00 0.00 176.35 175.53 1pqs s ASN 850 N -0.32 1.88 -0.10 3.68 0.01 0.24 0.17 114.94 120.49 1pqs s ASN 850 Ca 0.03 -0.47 0.01 0.00 -0.71 0.00 0.00 52.86 51.72 1pqs s ASN 850 Cb -0.04 -0.14 0.02 0.00 0.41 0.00 0.00 41.25 41.50 1pqs s ASN 850 CO -0.00 0.07 -0.12 -0.63 -1.51 0.00 0.00 177.10 174.91 1pqs s ILE 851 N -0.82 1.27 -0.20 0.60 -1.09 0.12 0.85 121.20 121.93 1pqs s ILE 851 Ca 0.03 -0.49 -0.06 0.00 -2.23 0.00 0.00 60.65 57.90 1pqs s ILE 851 Cb -0.08 -1.20 -0.03 0.00 -1.58 0.00 0.00 42.46 39.57 1pqs s ILE 851 CO 0.01 0.40 0.04 -0.60 -1.23 0.00 0.00 174.94 173.56 1pqs s ARG 852 N 1.19 3.76 0.00 2.79 3.52 0.67 0.09 118.95 130.96 1pqs s ARG 852 Ca -0.04 -0.45 0.14 0.00 -0.13 0.00 0.00 55.73 55.25 1pqs s ARG 852 Cb -0.14 -3.17 -0.12 0.00 -1.56 0.00 0.00 34.95 29.96 1pqs s ARG 852 CO -0.03 0.08 0.62 1.28 -0.81 0.00 0.00 175.30 176.44 1pqs n LEU 853 N 4.08 0.81 0.00 -0.88 4.32 -1.26 -1.62 117.00 122.45 1pqs n LEU 853 Ca -0.17 -0.55 0.00 0.00 -0.02 0.00 0.00 56.01 55.28 1pqs n LEU 853 Cb 0.52 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.32 1pqs n LEU 853 CO 0.33 0.19 0.00 0.00 -1.22 0.00 0.00 177.39 176.68