#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 4.26 -0.09 4.33 2.02 -0.18 -4.81 118.70 124.23 1pqs s GLU 779 Ca 0.00 2.34 0.02 0.00 0.02 0.00 0.00 54.97 57.35 1pqs s GLU 779 Cb 0.00 -3.06 -0.02 0.00 0.10 0.00 0.00 34.13 31.15 1pqs s GLU 779 CO 0.00 -0.37 -0.13 -1.50 0.02 0.00 0.00 175.26 173.28 1pqs s ILE 780 N -0.64 3.10 0.05 -1.63 1.10 -1.26 -0.73 121.20 121.18 1pqs s ILE 780 Ca 0.54 -0.68 0.06 0.00 -0.51 0.00 0.00 60.65 60.06 1pqs s ILE 780 Cb -0.42 -2.26 -0.02 0.00 0.15 0.00 0.00 42.46 39.90 1pqs s ILE 780 CO 0.51 0.56 -0.16 0.12 -2.11 0.00 0.00 174.94 173.86 1pqs s PHE 781 N -0.19 1.39 -0.09 3.50 5.36 -0.05 -4.95 117.98 122.94 1pqs s PHE 781 Ca 0.00 -0.38 0.02 0.00 -0.96 0.00 0.00 56.93 55.61 1pqs s PHE 781 Cb -0.13 -0.81 0.01 0.00 -0.34 0.00 0.00 43.02 41.75 1pqs s PHE 781 CO 0.03 0.07 -0.15 0.99 -1.46 0.00 0.00 175.22 174.70 1pqs s THR 782 N -0.95 1.41 -0.06 0.12 2.01 -1.26 0.41 115.64 117.32 1pqs s THR 782 Ca 0.02 -0.61 -0.14 0.00 0.31 0.00 0.00 61.69 61.28 1pqs s THR 782 Cb -0.09 -1.28 0.03 0.00 0.01 0.00 0.00 72.50 71.17 1pqs s THR 782 CO 0.02 0.42 0.33 -0.22 -0.69 0.00 0.00 174.62 174.48 1pqs s LEU 783 N 0.85 0.76 -0.13 4.42 2.96 -0.05 -4.99 118.68 122.49 1pqs s LEU 783 Ca -0.10 0.31 -0.00 0.00 -0.22 0.00 0.00 54.13 54.12 1pqs s LEU 783 Cb -0.15 1.27 0.02 0.00 0.50 0.00 0.00 46.19 47.83 1pqs s LEU 783 CO 0.01 -0.34 -0.11 -0.22 -1.32 0.00 0.00 176.35 174.37 1pqs s LEU 784 N -0.80 1.46 0.20 -0.68 0.20 -1.26 -2.05 118.68 115.75 1pqs s LEU 784 Ca -0.09 -0.41 -0.31 0.00 0.69 0.00 0.00 54.13 54.01 1pqs s LEU 784 Cb -0.04 -1.02 -0.10 0.00 -0.43 0.00 0.00 46.19 44.60 1pqs s LEU 784 CO 0.03 -0.09 1.48 0.68 -0.29 0.00 0.00 176.35 178.16 1pqs s VAL 785 N 1.59 2.73 0.00 1.68 -7.23 -1.25 -5.01 120.40 112.91 1pqs s VAL 785 Ca 0.05 0.57 0.00 0.00 -1.81 0.00 0.00 61.98 60.79 1pqs s VAL 785 Cb -0.13 -3.36 0.00 0.00 0.56 0.00 0.00 36.38 33.45 1pqs s VAL 785 CO -0.10 0.07 0.00 -0.62 -0.31 0.00 0.00 175.10 174.14 1pqs n GLU 786 N 3.15 0.00 -0.73 4.82 1.02 -1.26 -4.76 120.64 122.88 1pqs n GLU 786 Ca 0.10 0.00 -0.15 0.00 -0.02 0.00 0.00 57.16 57.09 1pqs n GLU 786 Cb 0.40 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.74 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 1.73 -3.10 3.49 0.00 -1.26 -4.62 118.16 114.41 1pqs n LYS 787 Ca 0.00 -1.02 -0.10 0.00 -0.00 0.00 0.00 58.31 57.20 1pqs n LYS 787 Cb 0.00 -2.09 0.01 0.00 -0.00 0.00 0.00 35.03 32.95 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 3.20 -9.25 -1.70 0.58 0.31 -1.26 -4.86 118.33 105.35 1pqs n VAL 788 Ca 0.37 0.27 -0.44 0.00 -0.01 0.00 0.00 64.34 64.53 1pqs n VAL 788 Cb 0.43 -6.35 -0.04 0.00 -0.91 0.00 0.00 33.84 26.98 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 -1.12 2.54 -0.98 3.52 8.01 -1.26 -4.87 117.44 123.28 1pqs n TRP 789 Ca 0.01 0.12 -0.14 0.00 -1.31 0.00 0.00 57.50 56.18 1pqs n TRP 789 Cb 0.52 -2.62 -0.07 0.00 -2.01 0.00 0.00 31.31 27.13 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 3.85 5.77 0.00 -0.99 5.15 -1.26 -4.80 115.26 122.98 1pqs n ASN 790 Ca 0.17 -2.74 0.00 0.00 -0.60 0.00 0.00 54.58 51.41 1pqs n ASN 790 Cb 0.32 -1.25 0.00 0.00 -0.53 0.00 0.00 39.78 38.33 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 1.51 0.00 -0.32 1.20 7.35 -1.26 -4.37 117.46 121.56 1pqs n PHE 791 Ca 0.32 0.00 -0.04 0.00 -0.76 0.00 0.00 57.45 56.98 1pqs n PHE 791 Cb 0.68 0.00 0.08 0.00 0.35 0.00 0.00 39.48 40.59 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 1.05 -0.67 -2.13 1.82 -1.98 0.70 116.42 115.21 1pqs h ASP 792 Ca 0.00 -0.06 -0.08 0.00 -0.39 0.00 0.00 57.03 56.50 1pqs h ASP 792 Cb 0.00 -0.26 -0.03 0.00 0.68 0.00 0.00 39.33 39.72 1pqs h ASP 792 CO 0.00 0.80 0.11 0.44 -1.61 0.00 0.00 179.24 178.98 1pqs h ASP 793 N 1.20 1.06 -0.38 2.28 5.19 -1.91 0.61 116.42 124.47 1pqs h ASP 793 Ca 0.32 -0.26 -0.03 0.00 -0.62 0.00 0.00 57.03 56.44 1pqs h ASP 793 Cb -0.06 -0.28 -0.02 0.00 0.18 0.00 0.00 39.33 39.15 1pqs h ASP 793 CO -0.06 1.05 0.12 0.25 -3.12 0.00 0.00 179.24 177.48 1pqs h LEU 794 N 1.03 0.56 0.08 1.55 5.85 -1.62 -0.80 115.31 121.96 1pqs h LEU 794 Ca 0.20 -0.20 -0.00 0.00 0.84 0.00 0.00 57.88 58.71 1pqs h LEU 794 Cb 0.44 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 41.33 1pqs h LEU 794 CO 0.01 0.61 -0.04 0.40 -0.34 0.00 0.00 178.44 179.09 1pqs h ILE 795 N 0.47 0.92 -0.50 4.05 1.08 0.75 -0.50 117.51 123.79 1pqs h ILE 795 Ca 0.12 -0.01 -0.06 0.00 -0.39 0.00 0.00 64.86 64.53 1pqs h ILE 795 Cb 0.26 0.93 -0.02 0.00 -3.07 0.00 0.00 36.82 34.91 1pqs h ILE 795 CO -0.00 0.00 0.09 0.00 -0.69 0.00 0.00 178.15 177.54 1pqs h MET 796 N -0.11 0.78 -0.28 2.37 -0.00 -0.80 0.46 114.93 117.35 1pqs h MET 796 Ca -0.01 -0.17 -0.01 0.00 -0.00 0.00 0.00 59.70 59.51 1pqs h MET 796 Cb 0.09 -0.11 -0.01 0.00 -0.00 0.00 0.00 31.60 31.56 1pqs h MET 796 CO 0.02 0.73 0.13 0.00 -0.00 0.00 0.00 176.91 177.79 1pqs h ALA 797 N 1.35 0.36 -0.36 -3.00 0.00 -0.88 0.16 119.26 116.88 1pqs h ALA 797 Ca 0.16 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 1pqs h ALA 797 Cb 0.33 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 1pqs h ALA 797 CO 0.00 -0.08 0.21 0.82 0.00 0.00 0.00 179.25 180.21 1pqs h ILE 798 N 0.32 1.12 -0.83 0.00 2.04 -0.61 -1.56 117.51 117.99 1pqs h ILE 798 Ca 0.10 -0.29 -0.03 0.00 1.00 0.00 0.00 64.86 65.63 1pqs h ILE 798 Cb 0.12 0.67 -0.04 0.00 -0.74 0.00 0.00 36.82 36.83 1pqs h ILE 798 CO -0.01 0.12 0.39 0.78 0.00 0.00 0.00 178.15 179.43 1pqs h ASN 799 N 0.47 1.10 -0.41 1.72 -0.26 0.31 0.32 115.58 118.82 1pqs h ASN 799 Ca 0.13 -0.14 -0.15 0.00 -0.56 0.00 0.00 56.30 55.58 1pqs h ASN 799 Cb 0.01 -0.28 -0.01 0.00 -1.06 0.00 0.00 38.32 36.98 1pqs h ASN 799 CO -0.02 0.93 -0.31 0.77 -1.06 0.00 0.00 177.43 177.73 1pqs h SER 800 N 1.19 0.99 0.46 5.81 4.64 -0.55 -1.02 113.55 125.07 1pqs h SER 800 Ca 0.28 -0.44 -0.02 0.00 -0.47 0.00 0.00 61.79 61.14 1pqs h SER 800 Cb 0.13 -0.28 0.00 0.00 -0.31 0.00 0.00 62.40 61.95 1pqs h SER 800 CO -0.03 1.22 -0.22 0.11 -0.87 0.00 0.00 176.83 177.04 1pqs h LYS 801 N 0.77 -0.59 -6.70 4.77 1.79 -0.90 -3.38 116.57 112.33 1pqs h LYS 801 Ca 0.08 0.04 -0.51 0.00 -2.18 0.00 0.00 60.65 58.08 1pqs h LYS 801 Cb 0.90 0.13 0.00 0.00 -1.58 0.00 0.00 32.23 31.69 1pqs h LYS 801 CO 0.08 -0.29 0.44 0.42 -1.08 0.00 0.00 179.45 179.03 1pqs s ILE 802 N -4.30 3.87 -0.99 1.86 1.01 0.11 -3.26 121.20 119.50 1pqs s ILE 802 Ca -0.13 1.71 -0.03 0.00 0.00 0.00 0.00 60.65 62.20 1pqs s ILE 802 Cb 0.01 -4.09 0.00 0.00 0.01 0.00 0.00 42.46 38.40 1pqs s ILE 802 CO 0.44 0.34 0.84 -1.20 0.00 0.00 0.00 174.94 175.36 1pqs n SER 803 N 1.97 -3.32 -0.10 3.58 7.64 -1.26 -3.77 113.62 118.35 1pqs n SER 803 Ca 0.01 -0.46 0.11 0.00 1.01 0.00 0.00 58.87 59.54 1pqs n SER 803 Cb 0.46 -4.10 0.47 0.00 -1.01 0.00 0.00 64.21 60.04 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 -1.73 0.42 -0.65 6.43 -1.24 -1.73 -1.78 115.58 115.30 1pqs h ASN 804 Ca -0.46 0.01 0.03 0.00 0.71 0.00 0.00 56.30 56.60 1pqs h ASN 804 Cb 1.28 -0.08 -0.04 0.00 0.73 0.00 0.00 38.32 40.21 1pqs h ASN 804 CO 0.41 0.26 0.43 0.74 -1.29 0.00 0.00 177.43 177.98 1pqs h THR 805 N 0.47 1.09 0.00 -3.57 2.02 -1.90 -3.40 112.91 107.61 1pqs h THR 805 Ca 0.28 -0.27 0.00 0.00 0.77 0.00 0.00 66.41 67.20 1pqs h THR 805 Cb 0.49 0.25 0.00 0.00 -1.74 0.00 0.00 68.15 67.15 1pqs h THR 805 CO -0.08 0.14 0.00 1.41 0.37 0.00 0.00 175.52 177.36 1pqs n HIS 806 N -4.46 0.00 0.03 3.16 8.25 -0.67 -5.07 115.22 116.47 1pqs n HIS 806 Ca 0.08 0.00 -0.00 0.00 -0.26 0.00 0.00 57.72 57.54 1pqs n HIS 806 Cb 0.13 0.00 -0.00 0.00 1.12 0.00 0.00 29.99 31.24 1pqs n HIS 806 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1pqs n ASN 807 N 0.00 0.96 -3.96 0.41 4.13 -1.26 -5.07 115.26 110.47 1pqs n ASN 807 Ca 0.00 0.12 -0.18 0.00 1.68 0.00 0.00 54.58 56.20 1pqs n ASN 807 Cb 0.00 -0.30 -0.15 0.00 -1.54 0.00 0.00 39.78 37.79 1pqs n ASN 807 CO 0.00 0.00 0.00 0.20 0.28 0.00 0.00 177.26 177.74 1pqs s ASN 808 N -5.81 0.84 0.25 6.41 0.01 -1.26 -4.33 114.94 111.06 1pqs s ASN 808 Ca -0.01 -0.13 -0.04 0.00 -0.71 0.00 0.00 52.86 51.97 1pqs s ASN 808 Cb 0.00 -0.20 0.30 0.00 0.41 0.00 0.00 41.25 41.77 1pqs s ASN 808 CO 0.02 0.04 1.81 -1.13 -1.51 0.00 0.00 177.10 176.34 1pqs h ASN 809 N 6.33 0.92 -4.09 -1.22 -0.73 -1.27 -3.49 115.58 112.04 1pqs h ASN 809 Ca -0.32 -0.15 0.00 0.00 1.87 0.00 0.00 56.30 57.71 1pqs h ASN 809 Cb 1.18 -0.24 -0.07 0.00 0.27 0.00 0.00 38.32 39.46 1pqs h ASN 809 CO 0.49 0.85 -0.84 -0.38 -0.37 0.00 0.00 177.43 177.18 1pqs n ILE 810 N -4.28 -8.33 -2.87 2.57 2.08 -1.26 -4.82 119.36 102.45 1pqs n ILE 810 Ca 0.06 1.47 -0.06 0.00 0.56 0.00 0.00 62.75 64.78 1pqs n ILE 810 Cb 0.20 -5.23 0.01 0.00 -0.75 0.00 0.00 39.64 33.86 1pqs n ILE 810 CO 0.00 0.00 0.00 -1.20 0.56 0.00 0.00 176.55 175.91 1pqs n SER 811 N 0.86 -7.71 -4.61 4.38 7.64 -1.26 -4.79 113.62 108.14 1pqs n SER 811 Ca -0.21 0.91 -0.43 0.00 1.01 0.00 0.00 58.87 60.16 1pqs n SER 811 Cb 0.32 -4.76 -0.03 0.00 -1.01 0.00 0.00 64.21 58.73 1pqs n SER 811 CO 0.00 0.00 0.00 -2.84 -3.01 0.00 0.00 175.04 169.19 1pqs s PRO 812 N -1.98 3.23 0.00 1.43 0.02 -1.26 -3.38 135.00 133.06 1pqs s PRO 812 Ca 0.12 2.07 0.00 0.00 0.02 0.00 0.00 61.00 63.20 1pqs s PRO 812 Cb -0.03 -4.35 0.00 0.00 0.02 0.00 0.00 34.50 30.15 1pqs s PRO 812 CO 0.71 -1.99 0.00 -0.89 -0.33 0.00 0.00 177.00 174.51 1pqs n ILE 813 N 7.52 0.00 0.00 2.83 2.08 -1.26 -3.34 119.36 127.18 1pqs n ILE 813 Ca 0.29 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.60 1pqs n ILE 813 Cb 0.45 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 39.34 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 -0.10 1.39 5.66 -1.22 -4.98 114.28 115.03 1pqs n THR 814 Ca 0.00 0.00 -0.18 0.00 -3.05 0.00 0.00 64.05 60.82 1pqs n THR 814 Cb 0.00 0.00 -0.09 0.00 -1.55 0.00 0.00 70.33 68.69 1pqs n THR 814 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 1pqs n LYS 815 N 0.00 0.48 -0.71 1.09 4.76 -1.25 -4.98 118.16 117.55 1pqs n LYS 815 Ca 0.00 0.15 0.00 0.00 -2.87 0.00 0.00 58.31 55.59 1pqs n LYS 815 Cb 0.00 -1.35 0.00 0.00 -1.84 0.00 0.00 35.03 31.84 1pqs n LYS 815 CO 0.00 0.00 0.00 0.44 -1.37 0.00 0.00 177.40 176.47 1pqs n ILE 816 N -3.44 -1.48 -4.46 -0.18 -5.35 -1.21 -4.46 119.36 98.77 1pqs n ILE 816 Ca -0.38 0.70 -0.23 0.00 -0.27 0.00 0.00 62.75 62.57 1pqs n ILE 816 Cb 0.85 -1.14 -0.14 0.00 -1.74 0.00 0.00 39.64 37.47 1pqs n ILE 816 CO 0.00 0.00 0.00 -0.75 -1.76 0.00 0.00 176.55 174.04 1pqs s LYS 817 N -4.67 1.13 0.06 6.28 2.20 -1.10 -2.92 119.74 120.72 1pqs s LYS 817 Ca 0.00 -0.87 0.07 0.00 -0.36 0.00 0.00 55.97 54.81 1pqs s LYS 817 Cb 0.00 -1.20 -0.03 0.00 -1.51 0.00 0.00 37.83 35.09 1pqs s LYS 817 CO 0.00 0.30 -0.18 1.52 -0.36 0.00 0.00 175.35 176.63 1pqs s TYR 818 N -0.86 1.59 0.05 4.03 -0.85 0.24 0.76 117.35 122.30 1pqs s TYR 818 Ca 0.04 -0.38 0.06 0.00 -0.52 0.00 0.00 57.07 56.27 1pqs s TYR 818 Cb -0.08 -0.92 -0.02 0.00 0.38 0.00 0.00 41.96 41.31 1pqs s TYR 818 CO 0.02 0.10 -0.17 -1.14 -1.52 0.00 0.00 175.55 172.83 1pqs s GLN 819 N -1.35 1.11 0.06 -3.49 0.74 0.23 -0.72 119.66 116.24 1pqs s GLN 819 Ca 0.05 -0.88 0.07 0.00 0.05 0.00 0.00 55.36 54.65 1pqs s GLN 819 Cb -0.09 -1.19 -0.03 0.00 1.10 0.00 0.00 33.01 32.80 1pqs s GLN 819 CO 0.02 0.29 -0.20 0.16 -0.55 0.00 0.00 175.29 175.02 1pqs s ASP 820 N -1.28 2.34 0.35 6.67 1.47 -0.84 -0.19 116.67 125.19 1pqs s ASP 820 Ca 0.04 -0.55 0.20 0.00 1.18 0.00 0.00 52.55 53.41 1pqs s ASP 820 Cb -0.09 -0.17 1.26 0.00 -0.34 0.00 0.00 42.92 43.59 1pqs s ASP 820 CO 0.02 0.11 1.48 1.21 0.68 0.00 0.00 175.17 178.67 1pqs n GLU 821 N 1.67 -0.06 0.03 2.11 4.07 -1.14 0.14 120.64 127.46 1pqs n GLU 821 Ca -0.18 1.29 0.12 0.00 -0.06 0.00 0.00 57.16 58.34 1pqs n GLU 821 Cb 0.54 -2.32 0.58 0.00 -0.06 0.00 0.00 31.44 30.17 1pqs n GLU 821 CO 0.00 0.00 0.00 0.22 -0.06 0.00 0.00 177.13 177.29 1pqs h ASP 822 N 0.00 0.19 0.00 4.31 3.58 -1.95 -3.45 116.42 119.10 1pqs h ASP 822 Ca 0.80 0.00 0.00 0.00 0.42 0.00 0.00 57.03 58.25 1pqs h ASP 822 Cb 2.10 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 43.12 1pqs h ASP 822 CO -0.72 0.12 0.00 0.61 -2.88 0.00 0.00 179.24 176.37 1pqs n GLY 823 N -1.55 0.88 3.19 -0.78 0.00 0.12 -5.15 105.19 101.90 1pqs n GLY 823 Ca 0.06 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.66 1.94 -0.11 1.61 2.15 -1.16 -4.97 116.67 115.48 1pqs s ASP 824 Ca 0.00 -0.56 0.02 0.00 0.43 0.00 0.00 52.55 52.44 1pqs s ASP 824 Cb 0.00 -0.11 0.01 0.00 -0.30 0.00 0.00 42.92 42.53 1pqs s ASP 824 CO 0.00 0.02 -0.16 -0.36 -0.17 0.00 0.00 175.17 174.49 1pqs s PHE 825 N -1.05 2.05 0.03 -5.34 0.40 -1.26 -1.98 117.98 110.83 1pqs s PHE 825 Ca 0.02 -0.95 0.02 0.00 -0.60 0.00 0.00 56.93 55.42 1pqs s PHE 825 Cb -0.09 -1.46 -0.02 0.00 0.51 0.00 0.00 43.02 41.96 1pqs s PHE 825 CO 0.02 -0.47 -0.07 0.08 0.70 0.00 0.00 175.22 175.49 1pqs s VAL 826 N 0.89 0.47 -0.02 -0.44 1.01 0.10 -4.98 120.40 117.43 1pqs s VAL 826 Ca -0.08 -0.88 0.06 0.00 0.00 0.00 0.00 61.98 61.08 1pqs s VAL 826 Cb -0.15 -0.52 -0.01 0.00 0.00 0.00 0.00 36.38 35.69 1pqs s VAL 826 CO -0.00 -0.29 -0.21 0.54 0.00 0.00 0.00 175.10 175.14 1pqs s VAL 827 N -1.12 1.66 0.15 2.92 0.11 -1.26 0.80 120.40 123.67 1pqs s VAL 827 Ca -0.08 -0.89 0.07 0.00 -2.93 0.00 0.00 61.98 58.15 1pqs s VAL 827 Cb -0.08 -1.39 -0.04 0.00 -1.53 0.00 0.00 36.38 33.34 1pqs s VAL 827 CO 0.00 0.47 -0.15 -1.48 -3.33 0.00 0.00 175.10 170.62 1pqs s LEU 828 N -0.40 2.46 0.00 2.54 0.05 -1.15 -4.94 118.68 117.24 1pqs s LEU 828 Ca 0.06 -0.89 0.00 0.00 0.05 0.00 0.00 54.13 53.34 1pqs s LEU 828 Cb -0.09 -0.62 0.00 0.00 -2.05 0.00 0.00 46.19 43.43 1pqs s LEU 828 CO -0.00 -0.15 0.00 0.61 -0.55 0.00 0.00 176.35 176.26 1pqs n GLY 829 N 0.18 0.02 0.41 -3.48 0.00 -1.26 -4.50 105.19 96.57 1pqs n GLY 829 Ca -0.13 -0.01 0.02 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.31 1.11 0.00 1.61 7.64 -1.26 -4.89 113.62 117.51 1pqs n SER 830 Ca 0.00 -2.05 0.00 0.00 1.01 0.00 0.00 58.87 57.83 1pqs n SER 830 Cb 0.00 -0.22 0.00 0.00 -1.01 0.00 0.00 64.21 62.98 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 -0.02 0.00 -0.25 6.43 -0.08 -1.26 -4.52 116.55 116.85 1pqs n ASP 831 Ca 0.05 0.00 0.11 0.00 -1.51 0.00 0.00 54.79 53.44 1pqs n ASP 831 Cb 0.21 0.00 0.38 0.00 2.34 0.00 0.00 41.12 44.05 1pqs n ASP 831 CO 0.00 0.00 0.00 -0.33 0.12 0.00 0.00 177.20 176.99 1pqs h GLU 832 N 0.00 0.67 -0.66 -0.67 5.08 -2.00 -0.50 114.58 116.50 1pqs h GLU 832 Ca 0.00 -0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.37 1pqs h GLU 832 Cb 0.00 -0.15 -0.05 0.00 0.50 0.00 0.00 28.75 29.05 1pqs h GLU 832 CO 0.00 0.44 0.38 -0.44 -1.00 0.00 0.00 179.01 178.39 1pqs h ASP 833 N 0.69 0.58 -0.66 1.42 3.32 -1.93 -0.62 116.42 119.22 1pqs h ASP 833 Ca 0.42 0.02 -0.08 0.00 0.02 0.00 0.00 57.03 57.42 1pqs h ASP 833 Cb 0.66 -0.10 -0.03 0.00 0.22 0.00 0.00 39.33 40.09 1pqs h ASP 833 CO -0.18 0.38 0.11 -0.25 -1.72 0.00 0.00 179.24 177.57 1pqs h TRP 834 N 0.71 1.17 -0.88 4.55 -0.00 -1.49 -1.57 115.95 118.45 1pqs h TRP 834 Ca 0.29 -0.16 0.03 0.00 -0.00 0.00 0.00 58.89 59.05 1pqs h TRP 834 Cb 0.14 -0.32 -0.05 0.00 -0.00 0.00 0.00 29.16 28.92 1pqs h TRP 834 CO -0.07 0.98 0.57 -0.97 -0.00 0.00 0.00 178.44 178.95 1pqs h ASN 835 N 1.03 0.95 -0.47 2.65 -1.24 -0.69 0.24 115.58 118.05 1pqs h ASN 835 Ca 0.20 -0.01 0.02 0.00 0.71 0.00 0.00 56.30 57.23 1pqs h ASN 835 Cb 0.44 -0.22 -0.03 0.00 0.73 0.00 0.00 38.32 39.25 1pqs h ASN 835 CO 0.01 0.65 0.28 0.58 -1.29 0.00 0.00 177.43 177.67 1pqs h VAL 836 N 1.11 1.05 -0.09 2.57 2.07 -0.71 -1.47 116.25 120.78 1pqs h VAL 836 Ca 0.35 -0.19 -0.00 0.00 0.82 0.00 0.00 66.70 67.67 1pqs h VAL 836 Cb -0.01 0.44 -0.00 0.00 -1.52 0.00 0.00 31.29 30.20 1pqs h VAL 836 CO -0.11 0.10 0.05 0.00 0.02 0.00 0.00 177.57 177.63 1pqs h ALA 837 N 1.21 0.12 -0.28 1.67 0.00 -0.16 0.49 119.26 122.31 1pqs h ALA 837 Ca 0.19 -0.04 0.05 0.00 0.00 0.00 0.00 54.91 55.12 1pqs h ALA 837 Cb 0.02 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.72 1pqs h ALA 837 CO -0.09 -0.36 -0.03 0.87 0.00 0.00 0.00 179.25 179.64 1pqs h LYS 838 N 0.08 0.04 -0.81 0.00 1.57 -0.26 0.61 116.57 117.80 1pqs h LYS 838 Ca 0.03 -0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.77 1pqs h LYS 838 Cb 0.05 -0.01 -0.04 0.00 0.08 0.00 0.00 32.23 32.31 1pqs h LYS 838 CO -0.01 0.03 0.33 0.93 -0.57 0.00 0.00 179.45 180.16 1pqs h GLU 839 N 0.04 1.20 0.23 3.15 5.08 -1.16 -1.65 114.58 121.47 1pqs h GLU 839 Ca 0.14 -0.21 0.01 0.00 -1.00 0.00 0.00 59.36 58.29 1pqs h GLU 839 Cb 0.19 -0.20 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 1pqs h GLU 839 CO -0.26 0.97 -0.30 1.98 -1.00 0.00 0.00 179.01 180.40 1pqs h MET 840 N 1.18 -0.56 0.23 2.33 4.05 0.05 0.39 114.93 122.60 1pqs h MET 840 Ca 0.27 0.04 0.01 0.00 -0.28 0.00 0.00 59.70 59.74 1pqs h MET 840 Cb 0.21 0.13 -0.03 0.00 -0.80 0.00 0.00 31.60 31.11 1pqs h MET 840 CO -0.02 -0.38 -0.32 -0.07 0.23 0.00 0.00 176.91 176.35 1pqs h LEU 841 N -0.58 -0.88 0.15 3.39 3.38 -0.72 0.07 115.31 120.12 1pqs h LEU 841 Ca 0.00 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 1pqs h LEU 841 Cb 0.56 0.31 0.00 0.00 0.09 0.00 0.00 40.66 41.63 1pqs h LEU 841 CO -0.10 -0.43 -0.07 0.00 0.09 0.00 0.00 178.44 177.92 1pqs h ALA 842 N -0.02 -0.21 -0.26 1.53 0.00 -1.18 -0.87 119.26 118.25 1pqs h ALA 842 Ca 0.00 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.72 1pqs h ALA 842 Cb 0.59 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 1pqs h ALA 842 CO -0.11 -0.52 -0.11 1.49 0.00 0.00 0.00 179.25 180.00 1pqs h GLU 843 N -0.40 0.53 0.46 0.00 4.81 -0.20 -3.32 114.58 116.45 1pqs h GLU 843 Ca -0.02 -0.22 -0.02 0.00 -0.13 0.00 0.00 59.36 58.96 1pqs h GLU 843 Cb 0.32 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.68 1pqs h GLU 843 CO 0.03 0.77 -0.22 -0.91 -0.73 0.00 0.00 179.01 177.95 1pqs h ASN 844 N 0.26 -0.53 0.00 1.04 -0.26 -1.04 -3.48 115.58 111.58 1pqs h ASN 844 Ca 0.06 -0.08 0.00 0.00 -0.56 0.00 0.00 56.30 55.72 1pqs h ASN 844 Cb 0.60 0.14 0.00 0.00 -1.06 0.00 0.00 38.32 38.00 1pqs h ASN 844 CO 0.03 -0.12 0.00 -0.46 -1.06 0.00 0.00 177.43 175.82 1pqs n ASN 845 N -5.22 0.00 -4.56 5.81 0.23 -0.36 -5.08 115.26 106.08 1pqs n ASN 845 Ca -0.10 0.00 -0.39 0.00 -0.53 0.00 0.00 54.58 53.57 1pqs n ASN 845 Cb 0.30 0.00 -0.03 0.00 -2.08 0.00 0.00 39.78 37.96 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 3.45 0.00 -3.83 2.02 -1.02 -4.76 118.70 114.56 1pqs s GLU 846 Ca 0.00 -1.11 0.30 0.00 0.02 0.00 0.00 54.97 54.18 1pqs s GLU 846 Cb 0.00 -5.33 1.38 0.00 0.10 0.00 0.00 34.13 30.28 1pqs s GLU 846 CO 0.00 -2.44 1.97 1.17 0.02 0.00 0.00 175.26 175.97 1pqs n LYS 847 N 8.80 0.46 -2.05 1.61 4.81 -1.26 -4.13 118.16 126.40 1pqs n LYS 847 Ca 0.36 -0.07 -0.42 0.00 -0.87 0.00 0.00 58.31 57.32 1pqs n LYS 847 Cb 0.50 -1.50 -0.03 0.00 0.02 0.00 0.00 35.03 34.02 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 -2.59 2.73 0.00 5.64 5.36 -1.26 -3.96 117.98 123.90 1pqs s PHE 848 Ca 0.27 0.59 0.05 0.00 -0.96 0.00 0.00 56.93 56.88 1pqs s PHE 848 Cb 0.20 -3.83 -0.01 0.00 -0.34 0.00 0.00 43.02 39.03 1pqs s PHE 848 CO 0.48 -3.19 -0.16 -1.17 -1.46 0.00 0.00 175.22 169.72 1pqs s LEU 849 N 2.19 2.06 0.05 6.12 2.96 -0.87 -2.88 118.68 128.32 1pqs s LEU 849 Ca 0.69 -0.33 0.06 0.00 -0.22 0.00 0.00 54.13 54.33 1pqs s LEU 849 Cb -0.37 -0.78 -0.03 0.00 0.50 0.00 0.00 46.19 45.51 1pqs s LEU 849 CO 0.30 0.16 -0.16 0.20 -1.32 0.00 0.00 176.35 175.54 1pqs s ASN 850 N -0.55 1.85 -0.11 3.68 0.01 0.73 -0.87 114.94 119.69 1pqs s ASN 850 Ca 0.05 -0.52 0.02 0.00 -0.71 0.00 0.00 52.86 51.70 1pqs s ASN 850 Cb -0.06 -0.11 0.02 0.00 0.41 0.00 0.00 41.25 41.50 1pqs s ASN 850 CO -0.00 0.03 -0.14 -0.63 -1.51 0.00 0.00 177.10 174.84 1pqs s ILE 851 N -0.97 1.43 -0.06 0.60 -1.09 0.17 0.78 121.20 122.05 1pqs s ILE 851 Ca 0.02 -0.60 -0.19 0.00 -2.23 0.00 0.00 60.65 57.65 1pqs s ILE 851 Cb -0.09 -1.31 -0.05 0.00 -1.58 0.00 0.00 42.46 39.43 1pqs s ILE 851 CO 0.02 0.43 0.53 -0.60 -1.23 0.00 0.00 174.94 174.09 1pqs s ARG 852 N 1.02 4.30 -0.07 2.79 6.06 0.23 -0.87 118.95 132.41 1pqs s ARG 852 Ca -0.06 0.58 0.04 0.00 -2.50 0.00 0.00 55.73 53.79 1pqs s ARG 852 Cb -0.15 -3.38 -0.02 0.00 0.06 0.00 0.00 34.95 31.46 1pqs s ARG 852 CO -0.02 0.27 -0.18 -0.51 -2.50 0.00 0.00 175.30 172.37 1pqs s LEU 853 N 0.20 2.52 0.00 -0.88 2.01 0.09 -2.71 118.68 119.91 1pqs s LEU 853 Ca 0.29 -0.32 0.00 0.00 0.01 0.00 0.00 54.13 54.11 1pqs s LEU 853 Cb -0.17 -1.51 0.00 0.00 0.01 0.00 0.00 46.19 44.53 1pqs s LEU 853 CO 0.14 0.28 0.00 0.00 1.01 0.00 0.00 176.35 177.78