#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u89 n SER 752 N 0.00 4.44 -4.58 1.61 7.64 -1.26 -4.88 113.62 116.60 1u89 n SER 752 Ca 0.00 -2.87 -0.37 0.00 1.01 0.00 0.00 58.87 56.64 1u89 n SER 752 Cb 0.00 -1.73 -0.03 0.00 -1.01 0.00 0.00 64.21 61.45 1u89 n SER 752 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 1u89 s HIS 753 N 5.51 2.44 -1.14 1.43 5.65 -1.26 -4.90 115.29 123.02 1u89 s HIS 753 Ca 0.56 -0.76 -0.22 0.00 0.25 0.00 0.00 55.06 54.90 1u89 s HIS 753 Cb 0.04 -4.47 -0.01 0.00 -1.18 0.00 0.00 32.58 26.96 1u89 s HIS 753 CO 0.08 -1.62 1.79 -1.64 -0.65 0.00 0.00 174.74 172.70 1u89 s MET 754 N 5.17 3.16 -0.12 2.88 1.00 -1.26 -4.54 119.30 125.59 1u89 s MET 754 Ca 0.59 -1.26 0.21 0.00 0.00 0.00 0.00 55.69 55.23 1u89 s MET 754 Cb 0.02 -5.32 0.45 0.00 0.00 0.00 0.00 34.83 29.97 1u89 s MET 754 CO 0.08 -3.03 1.17 1.04 0.00 0.00 0.00 175.02 174.27 1u89 n GLN 755 N 8.53 0.97 0.00 2.03 6.02 -1.26 -5.06 117.38 128.60 1u89 n GLN 755 Ca 0.43 -2.75 0.00 0.00 -0.01 0.00 0.00 57.00 54.67 1u89 n GLN 755 Cb 0.47 -0.84 0.00 0.00 1.02 0.00 0.00 30.24 30.89 1u89 n GLN 755 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1u89 n ALA 756 N -0.15 0.00 -2.20 -1.58 0.00 -1.26 -0.89 120.51 114.43 1u89 n ALA 756 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1u89 n ALA 756 Cb 0.97 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 20.42 1u89 n ALA 756 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1u89 n ALA 757 N 5.48 2.43 -3.75 0.00 0.00 -1.26 -5.04 120.51 118.37 1u89 n ALA 757 Ca 0.00 -1.35 -0.36 0.00 0.00 0.00 0.00 53.44 51.73 1u89 n ALA 757 Cb 0.00 -0.50 -0.10 0.00 0.00 0.00 0.00 19.45 18.85 1u89 n ALA 757 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1u89 s THR 758 N 0.00 3.53 -0.49 0.00 2.01 -0.07 -4.83 115.64 115.79 1u89 s THR 758 Ca 0.13 -2.64 0.19 0.00 0.31 0.00 0.00 61.69 59.68 1u89 s THR 758 Cb 0.15 -3.34 -0.25 0.00 0.01 0.00 0.00 72.50 69.06 1u89 s THR 758 CO -0.07 -0.81 0.63 1.21 -0.69 0.00 0.00 174.62 174.90 1u89 n GLU 759 N 3.88 0.65 -4.37 4.92 2.13 -1.26 -4.79 120.64 121.80 1u89 n GLU 759 Ca 0.04 -0.09 -0.18 0.00 0.66 0.00 0.00 57.16 57.59 1u89 n GLU 759 Cb 0.39 -1.43 -0.10 0.00 0.27 0.00 0.00 31.44 30.56 1u89 n GLU 759 CO 0.00 0.00 0.00 0.34 -0.41 0.00 0.00 177.13 177.06 1u89 s ASP 760 N -3.50 1.62 0.00 4.31 2.15 -1.26 -5.05 116.67 114.94 1u89 s ASP 760 Ca 0.00 -1.40 0.00 0.00 0.43 0.00 0.00 52.55 51.59 1u89 s ASP 760 Cb 0.14 0.10 0.00 0.00 -0.30 0.00 0.00 42.92 42.85 1u89 s ASP 760 CO 0.80 -0.70 0.00 0.61 -0.17 0.00 0.00 175.17 175.71 1u89 n GLY 761 N -0.55 -1.51 0.34 2.66 0.00 -1.26 -4.53 105.19 100.34 1u89 n GLY 761 Ca -0.01 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.39 1u89 n GLY 761 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1u89 h GLN 762 N 0.00 0.93 0.39 1.61 7.50 -1.98 0.22 115.11 123.80 1u89 h GLN 762 Ca 0.00 -0.08 -0.02 0.00 0.50 0.00 0.00 58.65 59.05 1u89 h GLN 762 Cb 0.00 -0.20 0.00 0.00 0.05 0.00 0.00 27.48 27.33 1u89 h GLN 762 CO 0.00 0.65 -0.19 -0.07 -1.50 0.00 0.00 178.83 177.72 1u89 h LEU 763 N 0.95 -0.45 -0.55 1.46 -0.00 -1.94 -1.23 115.31 113.55 1u89 h LEU 763 Ca 0.25 0.01 -0.16 0.00 -0.00 0.00 0.00 57.88 57.98 1u89 h LEU 763 Cb -0.04 0.12 -0.01 0.00 -0.00 0.00 0.00 40.66 40.72 1u89 h LEU 763 CO -0.05 -0.32 -0.70 -0.07 -0.00 0.00 0.00 178.44 177.31 1u89 h LEU 764 N -0.54 0.19 -0.02 1.67 3.38 -1.79 -1.22 115.31 116.98 1u89 h LEU 764 Ca -0.05 -0.12 -0.00 0.00 0.09 0.00 0.00 57.88 57.79 1u89 h LEU 764 Cb 0.41 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.10 1u89 h LEU 764 CO 0.09 0.83 0.00 -0.09 0.09 0.00 0.00 178.44 179.36 1u89 h ARG 765 N 0.11 0.03 0.17 1.13 2.43 -0.48 -0.22 114.38 117.55 1u89 h ARG 765 Ca -0.02 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.13 1u89 h ARG 765 Cb 1.24 -0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.79 1u89 h ARG 765 CO 0.10 0.31 -0.08 0.78 -1.51 0.00 0.00 179.97 179.57 1u89 h GLY 766 N -0.25 -0.24 1.12 2.80 0.00 -1.25 -3.17 103.07 102.09 1u89 h GLY 766 Ca 0.01 0.09 -0.20 0.00 0.00 0.00 0.00 47.33 47.23 1u89 h GLY 766 CO 0.00 -0.09 -0.65 -2.08 0.00 0.00 0.00 176.54 173.72 1u89 h VAL 767 N -1.03 1.29 -0.24 4.60 2.07 -1.36 -2.42 116.25 119.16 1u89 h VAL 767 Ca -0.02 -1.85 -0.01 0.00 0.82 0.00 0.00 66.70 65.64 1u89 h VAL 767 Cb 0.31 1.89 -0.01 0.00 -1.52 0.00 0.00 31.29 31.95 1u89 h VAL 767 CO 0.04 0.59 0.12 1.23 0.02 0.00 0.00 177.57 179.57 1u89 h GLY 768 N 0.52 0.36 1.28 2.17 0.00 -1.09 0.34 103.07 106.65 1u89 h GLY 768 Ca -0.03 -0.17 -0.10 0.00 0.00 0.00 0.00 47.33 47.04 1u89 h GLY 768 CO 0.14 0.16 -0.08 0.00 0.00 0.00 0.00 176.54 176.75 1u89 h ALA 769 N 1.00 0.95 -0.42 3.60 0.00 -1.51 -1.11 119.26 121.77 1u89 h ALA 769 Ca 0.08 -0.32 -0.13 0.00 0.00 0.00 0.00 54.91 54.54 1u89 h ALA 769 Cb 0.09 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1u89 h ALA 769 CO -0.01 0.62 -0.26 0.00 0.00 0.00 0.00 179.25 179.60 1u89 h ALA 770 N 1.12 0.60 -0.32 0.00 0.00 -1.14 -2.38 119.26 117.14 1u89 h ALA 770 Ca 0.13 -0.40 -0.01 0.00 0.00 0.00 0.00 54.91 54.62 1u89 h ALA 770 Cb 0.59 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 1u89 h ALA 770 CO 0.04 0.62 0.14 0.00 0.00 0.00 0.00 179.25 180.05 1u89 h ALA 771 N 0.82 0.41 0.00 0.00 0.00 -0.14 -2.51 119.26 117.83 1u89 h ALA 771 Ca 0.09 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1u89 h ALA 771 Cb 0.84 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.50 1u89 h ALA 771 CO 0.07 -0.01 -0.06 1.15 0.00 0.00 0.00 179.25 180.40 1u89 h THR 772 N 0.38 0.96 -0.68 0.00 2.02 -1.13 -0.95 112.91 113.50 1u89 h THR 772 Ca 0.11 -0.22 -0.08 0.00 0.77 0.00 0.00 66.41 66.99 1u89 h THR 772 Cb 0.15 1.12 -0.03 0.00 -1.74 0.00 0.00 68.15 67.65 1u89 h THR 772 CO -0.01 0.06 0.11 0.00 0.37 0.00 0.00 175.52 176.05 1u89 h ALA 773 N 1.94 0.92 -0.44 6.16 0.00 -0.99 -1.65 119.26 125.19 1u89 h ALA 773 Ca -0.00 -0.27 -0.06 0.00 0.00 0.00 0.00 54.91 54.58 1u89 h ALA 773 Cb 0.12 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 1u89 h ALA 773 CO 0.01 0.67 0.04 0.28 0.00 0.00 0.00 179.25 180.25 1u89 h VAL 774 N 1.05 1.25 -0.62 0.00 2.07 -0.98 -0.52 116.25 118.50 1u89 h VAL 774 Ca 0.21 -0.96 0.09 0.00 0.82 0.00 0.00 66.70 66.86 1u89 h VAL 774 Cb 0.44 1.01 -0.07 0.00 -1.52 0.00 0.00 31.29 31.15 1u89 h VAL 774 CO 0.01 0.33 0.26 0.74 0.02 0.00 0.00 177.57 178.94 1u89 h THR 775 N 0.60 0.82 -0.23 2.57 2.02 -1.12 0.16 112.91 117.74 1u89 h THR 775 Ca 0.13 -0.16 -0.08 0.00 0.77 0.00 0.00 66.41 67.07 1u89 h THR 775 Cb 0.43 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 67.14 1u89 h THR 775 CO 0.01 0.09 -0.15 1.56 0.37 0.00 0.00 175.52 177.40 1u89 h GLN 776 N 0.47 0.51 -0.77 6.66 4.20 -1.09 -2.04 115.11 123.04 1u89 h GLN 776 Ca 0.31 -0.24 -0.04 0.00 0.06 0.00 0.00 58.65 58.73 1u89 h GLN 776 Cb 0.34 -0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.08 1u89 h GLN 776 CO -0.27 0.80 0.31 0.00 -0.67 0.00 0.00 178.83 179.00 1u89 h ALA 777 N 0.69 1.00 -0.35 3.87 0.00 -0.67 -0.09 119.26 123.72 1u89 h ALA 777 Ca 0.05 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 1u89 h ALA 777 Cb 0.67 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 1u89 h ALA 777 CO 0.04 0.63 0.13 1.25 0.00 0.00 0.00 179.25 181.30 1u89 h LEU 778 N 1.12 0.48 -0.81 0.00 5.85 -0.66 -1.87 115.31 119.42 1u89 h LEU 778 Ca 0.26 -0.18 -0.00 0.00 0.84 0.00 0.00 57.88 58.80 1u89 h LEU 778 Cb 0.21 -0.13 -0.04 0.00 0.37 0.00 0.00 40.66 41.08 1u89 h LEU 778 CO -0.02 0.53 0.50 0.78 -0.34 0.00 0.00 178.44 179.88 1u89 h ASN 779 N 0.41 0.96 -0.19 1.25 2.35 -1.03 0.06 115.58 119.39 1u89 h ASN 779 Ca 0.11 -0.06 0.02 0.00 -0.55 0.00 0.00 56.30 55.82 1u89 h ASN 779 Cb 0.20 -0.24 -0.02 0.00 0.05 0.00 0.00 38.32 38.31 1u89 h ASN 779 CO -0.01 0.74 0.07 -0.33 -1.65 0.00 0.00 177.43 176.25 1u89 h GLU 780 N 1.11 0.16 -0.31 0.81 4.39 -0.75 0.19 114.58 120.18 1u89 h GLU 780 Ca 0.29 -0.01 -0.04 0.00 0.34 0.00 0.00 59.36 59.94 1u89 h GLU 780 Cb -0.06 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 28.54 1u89 h GLU 780 CO -0.06 0.11 0.03 1.25 -1.16 0.00 0.00 179.01 179.18 1u89 h LEU 781 N 0.17 0.52 -0.66 1.33 5.85 -1.05 0.12 115.31 121.59 1u89 h LEU 781 Ca 0.08 -0.28 0.01 0.00 0.84 0.00 0.00 57.88 58.53 1u89 h LEU 781 Cb 0.05 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 40.90 1u89 h LEU 781 CO -0.08 0.67 0.43 -0.07 -0.34 0.00 0.00 178.44 179.05 1u89 h LEU 782 N 0.34 0.74 -0.71 2.25 3.38 -0.71 0.43 115.31 121.03 1u89 h LEU 782 Ca 0.09 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.03 1u89 h LEU 782 Cb 0.39 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1u89 h LEU 782 CO 0.01 0.53 0.37 1.56 0.09 0.00 0.00 178.44 181.00 1u89 h GLN 783 N 0.87 1.00 -0.27 1.13 7.50 -0.49 -1.04 115.11 123.82 1u89 h GLN 783 Ca 0.25 -0.13 -0.08 0.00 0.50 0.00 0.00 58.65 59.19 1u89 h GLN 783 Cb -0.08 -0.19 -0.01 0.00 0.05 0.00 0.00 27.48 27.25 1u89 h GLN 783 CO -0.06 0.76 -0.13 1.25 -1.50 0.00 0.00 178.83 179.15 1u89 h HIS 784 N 0.98 0.64 0.00 2.96 2.76 -0.01 -2.99 115.15 119.50 1u89 h HIS 784 Ca 0.25 -0.16 -0.05 0.00 -2.20 0.00 0.00 60.37 58.21 1u89 h HIS 784 Cb 0.07 -0.15 -0.01 0.00 1.55 0.00 0.00 27.41 28.87 1u89 h HIS 784 CO 0.00 0.81 -0.23 0.28 -1.30 0.00 0.00 177.93 177.49 1u89 h VAL 785 N 0.29 0.53 0.00 5.26 2.07 -0.12 -1.91 116.25 122.38 1u89 h VAL 785 Ca 0.06 -1.19 0.00 0.00 0.82 0.00 0.00 66.70 66.39 1u89 h VAL 785 Cb 0.64 1.83 0.00 0.00 -1.52 0.00 0.00 31.29 32.23 1u89 h VAL 785 CO 0.04 0.22 0.00 0.11 0.02 0.00 0.00 177.57 177.96 1u89 h LYS 786 N 0.00 0.00 0.00 1.57 1.57 -1.03 -3.06 116.57 115.62 1u89 h LYS 786 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1u89 h LYS 786 Cb 0.81 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.12 1u89 h LYS 786 CO 0.03 0.00 -0.16 0.00 -0.57 0.00 0.00 179.45 178.75 1u89 n ALA 787 N -1.82 1.68 -2.14 3.86 0.00 -1.09 -4.93 120.51 116.07 1u89 n ALA 787 Ca 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.36 1u89 n ALA 787 Cb 0.17 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.52 1u89 n ALA 787 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.50 176.49 1u89 s HIS 788 N -1.00 0.74 0.00 0.00 3.76 -0.74 -4.69 115.29 113.36 1u89 s HIS 788 Ca 0.00 -1.17 0.00 0.00 -0.15 0.00 0.00 55.06 53.74 1u89 s HIS 788 Cb 0.00 -0.44 0.00 0.00 1.11 0.00 0.00 32.58 33.25 1u89 s HIS 788 CO 0.00 -0.48 0.00 0.00 -0.85 0.00 0.00 174.74 173.41 1u89 n ALA 789 N -0.03 0.00 -2.50 -1.40 0.00 -1.26 -4.25 120.51 111.07 1u89 n ALA 789 Ca -0.08 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 52.96 1u89 n ALA 789 Cb 0.63 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 20.06 1u89 n ALA 789 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1u89 s THR 790 N 0.00 3.95 0.00 0.00 2.01 -1.25 -0.42 115.64 119.93 1u89 s THR 790 Ca 0.00 -1.26 0.00 0.00 0.31 0.00 0.00 61.69 60.74 1u89 s THR 790 Cb 0.00 -5.01 0.00 0.00 0.01 0.00 0.00 72.50 67.50 1u89 s THR 790 CO 0.00 -1.84 0.00 0.61 -0.69 0.00 0.00 174.62 172.70 1u89 n GLY 791 N 6.15 0.38 2.05 4.40 0.00 -1.26 -4.60 105.19 112.30 1u89 n GLY 791 Ca 0.41 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.43 1u89 n GLY 791 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1u89 n ALA 792 N 0.00 1.28 -2.18 4.61 0.00 -0.91 -4.80 120.51 118.51 1u89 n ALA 792 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1u89 n ALA 792 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1u89 n ALA 792 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1u89 n GLY 793 N -0.22 0.78 0.26 0.00 0.00 0.44 -4.89 105.19 101.56 1u89 n GLY 793 Ca 0.00 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.17 1u89 n GLY 793 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1u89 h PRO 794 N 0.00 0.00 -5.54 1.61 0.13 -1.80 -3.46 132.00 122.94 1u89 h PRO 794 Ca 0.00 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.97 1u89 h PRO 794 Cb 0.00 0.00 0.09 0.00 0.13 0.00 0.00 31.00 31.22 1u89 h PRO 794 CO 0.00 0.06 -0.48 0.00 -0.23 0.00 0.00 178.00 177.35 1u89 n ALA 795 N -2.13 -2.52 -1.61 -0.56 0.00 -0.78 -4.95 120.51 107.97 1u89 n ALA 795 Ca 0.00 0.02 -0.32 0.00 0.00 0.00 0.00 53.44 53.15 1u89 n ALA 795 Cb 0.34 -3.43 0.03 0.00 0.00 0.00 0.00 19.45 16.39 1u89 n ALA 795 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1u89 s GLY 796 N -3.20 1.81 -0.26 0.00 0.00 -1.26 -4.81 107.32 99.59 1u89 s GLY 796 Ca 0.23 0.17 -0.03 0.00 0.00 0.00 0.00 44.72 45.09 1u89 s GLY 796 CO 0.76 0.48 -0.02 0.50 0.00 0.00 0.00 173.10 174.82 1u89 s ARG 797 N -4.73 2.83 -0.08 2.90 0.52 -1.26 -4.63 118.95 114.48 1u89 s ARG 797 Ca 0.60 -1.00 0.19 0.00 -0.52 0.00 0.00 55.73 55.00 1u89 s ARG 797 Cb -0.14 -3.09 0.41 0.00 0.52 0.00 0.00 34.95 32.65 1u89 s ARG 797 CO 0.49 -0.44 1.18 2.48 0.02 0.00 0.00 175.30 179.03 1u89 n TYR 798 N 4.70 0.00 0.10 -0.53 4.11 -1.26 -4.82 117.16 119.46 1u89 n TYR 798 Ca -0.16 -0.89 -0.03 0.00 -0.00 0.00 0.00 57.90 56.82 1u89 n TYR 798 Cb 0.47 -0.19 0.16 0.00 -0.00 0.00 0.00 39.34 39.78 1u89 n TYR 798 CO 0.00 0.00 0.00 0.38 -0.00 0.00 0.00 176.86 177.24 1u89 h ASP 799 N 0.95 0.19 0.23 9.48 3.04 -1.99 -1.57 116.42 126.74 1u89 h ASP 799 Ca -0.13 -0.10 -0.27 0.00 -3.24 0.00 0.00 57.03 53.29 1u89 h ASP 799 Cb 1.51 -0.05 0.02 0.00 -1.04 0.00 0.00 39.33 39.77 1u89 h ASP 799 CO 0.06 0.72 -1.15 1.56 -2.04 0.00 0.00 179.24 178.39 1u89 h GLN 800 N 0.13 0.54 -0.43 4.15 4.20 -1.98 -2.20 115.11 119.50 1u89 h GLN 800 Ca -0.00 -0.68 -0.00 0.00 0.06 0.00 0.00 58.65 58.02 1u89 h GLN 800 Cb 1.05 0.22 -0.02 0.00 0.30 0.00 0.00 27.48 29.03 1u89 h GLN 800 CO 0.08 1.29 0.25 0.00 -0.67 0.00 0.00 178.83 179.78 1u89 h ALA 801 N 0.45 0.55 -0.51 3.87 0.00 -1.88 0.20 119.26 121.95 1u89 h ALA 801 Ca -0.15 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.64 1u89 h ALA 801 Cb 1.82 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 19.41 1u89 h ALA 801 CO 0.21 0.06 0.13 1.79 0.00 0.00 0.00 179.25 181.44 1u89 h THR 802 N 0.57 1.24 -0.58 0.00 1.35 -1.35 -2.17 112.91 111.97 1u89 h THR 802 Ca 0.15 -0.85 0.02 0.00 -0.55 0.00 0.00 66.41 65.19 1u89 h THR 802 Cb 0.02 0.81 -0.04 0.00 -1.73 0.00 0.00 68.15 67.22 1u89 h THR 802 CO -0.03 0.31 0.37 -0.78 -0.25 0.00 0.00 175.52 175.14 1u89 h ASP 803 N 0.71 0.61 -0.49 5.36 3.58 -0.98 -1.02 116.42 124.19 1u89 h ASP 803 Ca 0.16 -0.00 0.02 0.00 0.42 0.00 0.00 57.03 57.63 1u89 h ASP 803 Cb 0.33 -0.13 -0.03 0.00 1.72 0.00 0.00 39.33 41.21 1u89 h ASP 803 CO 0.00 0.43 0.30 0.74 -2.88 0.00 0.00 179.24 177.83 1u89 h THR 804 N 0.73 1.07 0.54 2.25 2.02 -0.38 0.17 112.91 119.30 1u89 h THR 804 Ca 0.23 -0.21 -0.02 0.00 0.77 0.00 0.00 66.41 67.18 1u89 h THR 804 Cb -0.01 0.41 -0.01 0.00 -1.74 0.00 0.00 68.15 66.79 1u89 h THR 804 CO -0.08 0.11 -0.41 0.40 0.37 0.00 0.00 175.52 175.91 1u89 h ILE 805 N 0.61 0.17 -0.34 3.11 2.04 -0.92 -0.40 117.51 121.78 1u89 h ILE 805 Ca 0.19 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.06 1u89 h ILE 805 Cb -0.01 0.17 -0.02 0.00 -0.74 0.00 0.00 36.82 36.23 1u89 h ILE 805 CO -0.08 0.00 0.23 0.25 0.00 0.00 0.00 178.15 178.55 1u89 h LEU 806 N -0.93 0.39 -0.53 1.44 5.85 -0.98 0.20 115.31 120.75 1u89 h LEU 806 Ca -0.06 -0.01 -0.05 0.00 0.84 0.00 0.00 57.88 58.60 1u89 h LEU 806 Cb 0.78 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.70 1u89 h LEU 806 CO 0.01 0.28 0.13 0.74 -0.34 0.00 0.00 178.44 179.26 1u89 h THR 807 N 0.45 1.24 -0.46 1.05 2.02 -0.37 -0.61 112.91 116.24 1u89 h THR 807 Ca 0.13 -0.87 -0.04 0.00 0.77 0.00 0.00 66.41 66.40 1u89 h THR 807 Cb -0.04 0.79 -0.02 0.00 -1.74 0.00 0.00 68.15 67.14 1u89 h THR 807 CO -0.03 0.32 0.14 0.58 0.37 0.00 0.00 175.52 176.90 1u89 h VAL 808 N 0.75 1.23 -0.84 3.16 2.07 0.65 0.14 116.25 123.41 1u89 h VAL 808 Ca 0.17 -0.76 -0.03 0.00 0.82 0.00 0.00 66.70 66.89 1u89 h VAL 808 Cb 0.34 0.85 -0.04 0.00 -1.52 0.00 0.00 31.29 30.92 1u89 h VAL 808 CO 0.00 0.28 0.41 0.74 0.02 0.00 0.00 177.57 179.02 1u89 h THR 809 N 0.61 1.26 -0.65 2.57 2.02 -0.92 -0.44 112.91 117.37 1u89 h THR 809 Ca 0.15 -0.71 -0.03 0.00 0.77 0.00 0.00 66.41 66.59 1u89 h THR 809 Cb 0.28 0.18 -0.03 0.00 -1.74 0.00 0.00 68.15 66.84 1u89 h THR 809 CO -0.00 0.31 0.29 -0.08 0.37 0.00 0.00 175.52 176.40 1u89 h GLU 810 N 1.19 0.95 -0.79 6.66 4.57 -0.77 -1.81 114.58 124.56 1u89 h GLU 810 Ca 0.29 -0.15 0.02 0.00 -1.18 0.00 0.00 59.36 58.34 1u89 h GLU 810 Cb 0.11 -0.16 -0.04 0.00 -0.16 0.00 0.00 28.75 28.49 1u89 h GLU 810 CO -0.04 0.77 0.51 -0.91 -1.18 0.00 0.00 179.01 178.17 1u89 h ASN 811 N 0.90 0.86 -0.79 1.04 2.35 0.06 -1.53 115.58 118.47 1u89 h ASN 811 Ca 0.22 -0.01 -0.03 0.00 -0.55 0.00 0.00 56.30 55.93 1u89 h ASN 811 Cb 0.15 -0.20 -0.04 0.00 0.05 0.00 0.00 38.32 38.29 1u89 h ASN 811 CO -0.02 0.61 0.39 0.40 -1.65 0.00 0.00 177.43 177.16 1u89 h ILE 812 N 1.02 1.25 -0.48 2.81 2.04 -0.75 0.27 117.51 123.67 1u89 h ILE 812 Ca 0.31 -0.69 0.01 0.00 1.00 0.00 0.00 64.86 65.49 1u89 h ILE 812 Cb -0.04 0.21 -0.03 0.00 -0.74 0.00 0.00 36.82 36.22 1u89 h ILE 812 CO -0.09 0.29 0.30 -0.26 0.00 0.00 0.00 178.15 178.40 1u89 h PHE 813 N 1.14 0.57 -0.21 1.37 0.04 -0.48 -0.42 116.94 118.95 1u89 h PHE 813 Ca 0.28 0.02 -0.07 0.00 2.80 0.00 0.00 57.97 60.99 1u89 h PHE 813 Cb 0.10 -0.19 -0.00 0.00 2.20 0.00 0.00 35.95 38.06 1u89 h PHE 813 CO 0.01 0.35 -0.13 0.77 -0.60 0.00 0.00 178.31 178.71 1u89 h SER 814 N 0.62 0.48 -0.24 2.17 0.02 -0.81 -3.13 113.55 112.65 1u89 h SER 814 Ca 0.18 -0.44 0.00 0.00 -0.84 0.00 0.00 61.79 60.70 1u89 h SER 814 Cb -0.03 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 62.37 1u89 h SER 814 CO -0.06 0.81 0.00 -1.20 -1.14 0.00 0.00 176.83 175.24 1u89 n SER 815 N -4.51 2.96 -4.58 3.07 7.64 0.92 -4.87 113.62 114.25 1u89 n SER 815 Ca -0.05 -2.38 -0.40 0.00 1.01 0.00 0.00 58.87 57.05 1u89 n SER 815 Cb 0.36 -0.58 -0.03 0.00 -1.01 0.00 0.00 64.21 62.95 1u89 n SER 815 CO 0.00 0.00 0.00 -0.32 -3.01 0.00 0.00 175.04 171.71 1u89 s MET 816 N -1.73 2.72 0.00 1.43 0.00 -0.18 -1.04 119.30 120.49 1u89 s MET 816 Ca 0.23 1.71 0.00 0.00 0.00 0.00 0.00 55.69 57.62 1u89 s MET 816 Cb 0.17 -4.45 0.00 0.00 0.00 0.00 0.00 34.83 30.55 1u89 s MET 816 CO 0.07 -2.58 0.00 0.41 0.00 0.00 0.00 175.02 172.92 1u89 n GLY 817 N 5.84 3.91 3.48 2.11 0.00 -1.26 -5.03 105.19 114.23 1u89 n GLY 817 Ca 0.32 -0.74 -0.43 0.00 0.00 0.00 0.00 46.02 45.16 1u89 n GLY 817 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1u89 s ASP 818 N -0.04 6.77 0.34 1.61 -1.08 -0.21 -4.86 116.67 119.21 1u89 s ASP 818 Ca 0.00 -2.32 0.07 0.00 -0.52 0.00 0.00 52.55 49.78 1u89 s ASP 818 Cb 0.00 -2.43 0.74 0.00 -1.46 0.00 0.00 42.92 39.77 1u89 s ASP 818 CO 0.00 -1.02 1.87 0.00 0.52 0.00 0.00 175.17 176.54 1u89 h ALA 819 N 8.30 1.74 0.12 3.66 0.00 -1.91 0.20 119.26 131.37 1u89 h ALA 819 Ca 0.24 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 1u89 h ALA 819 Cb 0.96 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1u89 h ALA 819 CO 1.22 0.03 -0.06 0.78 0.00 0.00 0.00 179.25 181.22 1u89 h GLY 820 N 0.78 -0.16 1.37 0.00 0.00 -1.89 0.21 103.07 103.37 1u89 h GLY 820 Ca 0.44 0.06 -0.13 0.00 0.00 0.00 0.00 47.33 47.70 1u89 h GLY 820 CO -0.21 -0.06 -0.34 -2.09 0.00 0.00 0.00 176.54 173.84 1u89 h GLU 821 N -0.16 0.71 -0.03 4.80 4.57 -1.74 -0.66 114.58 122.07 1u89 h GLU 821 Ca -0.02 -0.34 0.01 0.00 -1.18 0.00 0.00 59.36 57.83 1u89 h GLU 821 Cb 0.12 -0.01 -0.00 0.00 -0.16 0.00 0.00 28.75 28.70 1u89 h GLU 821 CO 0.03 0.95 -0.00 0.52 -1.18 0.00 0.00 179.01 179.32 1u89 h MET 822 N 0.59 0.00 -0.66 1.92 2.86 -0.41 0.15 114.93 119.39 1u89 h MET 822 Ca 0.06 -0.00 -0.07 0.00 -2.06 0.00 0.00 59.70 57.63 1u89 h MET 822 Cb 0.87 -0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.50 1u89 h MET 822 CO 0.08 0.00 0.12 0.28 1.06 0.00 0.00 176.91 178.45 1u89 h VAL 823 N 0.00 1.26 0.12 -2.22 2.07 -0.51 0.90 116.25 117.87 1u89 h VAL 823 Ca 0.01 -1.01 0.01 0.00 0.82 0.00 0.00 66.70 66.53 1u89 h VAL 823 Cb 0.02 0.62 -0.02 0.00 -1.52 0.00 0.00 31.29 30.39 1u89 h VAL 823 CO -0.03 0.38 -0.15 -0.09 0.02 0.00 0.00 177.57 177.70 1u89 h ARG 824 N 1.01 -0.30 -0.71 1.57 9.65 -0.72 -0.18 114.38 124.71 1u89 h ARG 824 Ca 0.20 0.02 -0.03 0.00 -1.10 0.00 0.00 59.98 59.08 1u89 h ARG 824 Cb 0.41 0.07 -0.03 0.00 -1.39 0.00 0.00 29.97 29.03 1u89 h ARG 824 CO 0.01 -0.20 0.33 1.96 2.80 0.00 0.00 179.97 184.87 1u89 h GLN 825 N -0.32 1.02 -0.47 0.20 1.08 -0.55 -2.38 115.11 113.70 1u89 h GLN 825 Ca 0.01 -0.16 0.03 0.00 -1.45 0.00 0.00 58.65 57.09 1u89 h GLN 825 Cb 0.32 -0.18 -0.03 0.00 -0.05 0.00 0.00 27.48 27.54 1u89 h GLN 825 CO -0.06 0.81 0.31 0.00 -0.95 0.00 0.00 178.83 178.94 1u89 h ALA 826 N 1.16 1.80 -0.44 3.87 0.00 -0.42 0.29 119.26 125.51 1u89 h ALA 826 Ca 0.24 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 1u89 h ALA 826 Cb 0.14 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 1u89 h ALA 826 CO -0.03 0.14 -0.02 0.00 0.00 0.00 0.00 179.25 179.35 1u89 h ARG 827 N 0.51 0.80 -0.35 0.00 3.08 -0.53 -0.47 114.38 117.43 1u89 h ARG 827 Ca 0.19 -0.26 -0.10 0.00 0.07 0.00 0.00 59.98 59.88 1u89 h ARG 827 Cb 0.12 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.09 1u89 h ARG 827 CO -0.05 0.87 -0.18 0.82 -1.07 0.00 0.00 179.97 180.36 1u89 h ILE 828 N 0.64 1.26 -0.20 2.04 2.04 -0.93 -2.10 117.51 120.25 1u89 h ILE 828 Ca 0.12 -1.22 0.03 0.00 1.00 0.00 0.00 64.86 64.79 1u89 h ILE 828 Cb 0.52 1.18 -0.03 0.00 -0.74 0.00 0.00 36.82 37.76 1u89 h ILE 828 CO 0.03 0.40 0.04 0.25 0.00 0.00 0.00 178.15 178.87 1u89 h LEU 829 N 0.58 0.01 -1.46 1.44 5.85 -0.15 0.30 115.31 121.88 1u89 h LEU 829 Ca 0.09 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.83 1u89 h LEU 829 Cb 0.63 0.04 -0.02 0.00 0.37 0.00 0.00 40.66 41.68 1u89 h LEU 829 CO 0.04 0.03 0.18 0.00 -0.34 0.00 0.00 178.44 178.36 1u89 h ALA 830 N 1.15 1.58 -0.01 1.25 0.00 -0.84 -1.10 119.26 121.29 1u89 h ALA 830 Ca 0.09 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1u89 h ALA 830 Cb 0.09 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1u89 h ALA 830 CO -0.12 0.34 -0.03 0.37 0.00 0.00 0.00 179.25 179.81 1u89 h GLN 831 N 0.55 0.04 -0.30 0.00 5.75 -0.78 -2.85 115.11 117.51 1u89 h GLN 831 Ca 0.14 -0.03 0.01 0.00 -0.15 0.00 0.00 58.65 58.62 1u89 h GLN 831 Cb 0.07 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 28.61 1u89 h GLN 831 CO -0.02 0.66 0.18 0.00 -2.65 0.00 0.00 178.83 177.00 1u89 h ALA 832 N 0.38 0.38 -0.37 3.38 0.00 -0.10 -1.80 119.26 121.13 1u89 h ALA 832 Ca -0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 1u89 h ALA 832 Cb 0.66 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 1u89 h ALA 832 CO 0.01 -0.18 -0.04 1.15 0.00 0.00 0.00 179.25 180.18 1u89 h THR 833 N 0.37 1.22 -0.74 0.00 2.02 -1.33 -0.56 112.91 113.89 1u89 h THR 833 Ca 0.12 -0.92 -0.03 0.00 0.77 0.00 0.00 66.41 66.34 1u89 h THR 833 Cb -0.01 0.99 -0.03 0.00 -1.74 0.00 0.00 68.15 67.35 1u89 h THR 833 CO -0.05 0.31 0.34 0.28 0.37 0.00 0.00 175.52 176.78 1u89 h SER 834 N 0.56 0.98 -0.42 4.18 0.02 -1.16 0.29 113.55 118.01 1u89 h SER 834 Ca 0.11 -0.14 -0.12 0.00 -0.84 0.00 0.00 61.79 60.80 1u89 h SER 834 Cb 0.42 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.69 1u89 h SER 834 CO 0.02 0.85 -0.18 -0.78 -1.14 0.00 0.00 176.83 175.60 1u89 h ASP 835 N 1.05 0.93 0.14 3.07 3.58 -0.92 -0.96 116.42 123.31 1u89 h ASP 835 Ca 0.25 -0.33 -0.01 0.00 0.42 0.00 0.00 57.03 57.37 1u89 h ASP 835 Cb 0.14 -0.25 0.00 0.00 1.72 0.00 0.00 39.33 40.94 1u89 h ASP 835 CO -0.03 1.09 -0.07 0.25 -2.88 0.00 0.00 179.24 177.60 1u89 h LEU 836 N 0.80 -0.16 -0.71 2.28 5.85 -0.52 -0.61 115.31 122.23 1u89 h LEU 836 Ca 0.11 -0.10 -0.03 0.00 0.84 0.00 0.00 57.88 58.71 1u89 h LEU 836 Cb 0.73 0.04 -0.03 0.00 0.37 0.00 0.00 40.66 41.77 1u89 h LEU 836 CO 0.06 -0.00 0.32 0.58 -0.34 0.00 0.00 178.44 179.05 1u89 h VAL 837 N -0.32 1.24 -0.45 1.05 2.07 -0.39 -1.40 116.25 118.05 1u89 h VAL 837 Ca -0.02 -0.70 -0.02 0.00 0.82 0.00 0.00 66.70 66.78 1u89 h VAL 837 Cb 0.25 0.38 -0.02 0.00 -1.52 0.00 0.00 31.29 30.38 1u89 h VAL 837 CO 0.03 0.29 0.22 -1.13 0.02 0.00 0.00 177.57 177.00 1u89 h ASN 838 N 1.00 0.58 -0.72 0.57 -0.73 -1.11 0.26 115.58 115.44 1u89 h ASN 838 Ca 0.24 -0.12 0.04 0.00 1.87 0.00 0.00 56.30 58.33 1u89 h ASN 838 Cb 0.15 -0.15 -0.05 0.00 0.27 0.00 0.00 38.32 38.55 1u89 h ASN 838 CO -0.03 0.54 0.45 0.00 -0.37 0.00 0.00 177.43 178.02 1u89 h ALA 839 N 1.07 0.95 -0.43 1.57 0.00 -0.71 -0.85 119.26 120.87 1u89 h ALA 839 Ca 0.15 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.90 1u89 h ALA 839 Cb 0.11 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1u89 h ALA 839 CO -0.02 0.21 -0.32 0.82 0.00 0.00 0.00 179.25 179.94 1u89 h ILE 840 N 0.86 1.27 -0.98 0.00 2.04 -0.93 0.47 117.51 120.25 1u89 h ILE 840 Ca 0.30 -1.50 0.08 0.00 1.00 0.00 0.00 64.86 64.74 1u89 h ILE 840 Cb 0.05 1.28 -0.07 0.00 -0.74 0.00 0.00 36.82 37.34 1u89 h ILE 840 CO -0.12 0.51 0.62 0.11 0.00 0.00 0.00 178.15 179.27 1u89 h LYS 841 N 0.81 1.07 0.02 2.37 1.79 0.16 0.38 116.57 123.17 1u89 h LYS 841 Ca 0.08 -0.06 -0.21 0.00 -2.18 0.00 0.00 60.65 58.27 1u89 h LYS 841 Cb 0.92 -0.24 0.02 0.00 -1.58 0.00 0.00 32.23 31.34 1u89 h LYS 841 CO 0.09 0.71 -0.84 0.00 -1.08 0.00 0.00 179.45 178.32 1u89 h ALA 842 N 1.46 0.07 -0.15 3.86 0.00 -1.03 -3.28 119.26 120.19 1u89 h ALA 842 Ca 0.44 -0.64 -0.04 0.00 0.00 0.00 0.00 54.91 54.66 1u89 h ALA 842 Cb 0.24 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1u89 h ALA 842 CO -0.19 0.51 -0.07 0.22 0.00 0.00 0.00 179.25 179.71 1u89 h ASP 843 N 0.10 0.32 0.21 0.00 3.58 -0.33 -3.06 116.42 117.24 1u89 h ASP 843 Ca -0.11 -0.41 -0.01 0.00 0.42 0.00 0.00 57.03 56.92 1u89 h ASP 843 Cb 1.53 -0.09 -0.00 0.00 1.72 0.00 0.00 39.33 42.49 1u89 h ASP 843 CO 0.16 0.66 -0.06 0.00 -2.88 0.00 0.00 179.24 177.12 1u89 h ALA 844 N 0.67 1.36 -0.03 -0.78 0.00 -0.41 -0.75 119.26 119.32 1u89 h ALA 844 Ca 0.03 -0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.80 1u89 h ALA 844 Cb 0.53 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1u89 h ALA 844 CO 0.02 0.08 -0.41 0.93 0.00 0.00 0.00 179.25 179.86 1u89 h GLU 845 N 0.00 0.06 -0.01 0.00 5.08 -1.59 -2.27 114.58 115.85 1u89 h GLU 845 Ca -0.00 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1u89 h GLU 845 Cb 0.18 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.43 1u89 h GLU 845 CO 0.01 0.47 -0.21 0.41 -1.00 0.00 0.00 179.01 178.69 1u89 n GLY 846 N -0.30 -0.76 3.71 -3.84 0.00 -0.31 -4.84 105.19 98.85 1u89 n GLY 846 Ca -0.02 -0.35 -0.42 0.00 0.00 0.00 0.00 46.02 45.23 1u89 n GLY 846 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1u89 s GLU 847 N -2.51 4.43 0.31 1.61 2.56 -0.86 -4.53 118.70 119.71 1u89 s GLU 847 Ca 0.25 1.69 0.15 0.00 0.00 0.00 0.00 54.97 57.06 1u89 s GLU 847 Cb 0.19 -3.42 0.45 0.00 2.00 0.00 0.00 34.13 33.36 1u89 s GLU 847 CO 0.51 -0.28 1.64 0.77 -0.56 0.00 0.00 175.26 177.34 1u89 h SER 848 N 6.98 0.00 -1.86 -1.70 0.02 -1.88 -3.40 113.55 111.71 1u89 h SER 848 Ca -0.39 0.00 -0.52 0.00 -0.84 0.00 0.00 61.79 60.03 1u89 h SER 848 Cb 1.20 0.00 -0.07 0.00 0.14 0.00 0.00 62.40 63.67 1u89 h SER 848 CO 0.82 0.52 1.19 -0.62 -1.14 0.00 0.00 176.83 177.60 1u89 s ASP 849 N -6.61 5.97 0.20 3.07 -1.08 -1.26 -4.86 116.67 112.10 1u89 s ASP 849 Ca -0.00 -0.54 -0.10 0.00 -0.52 0.00 0.00 52.55 51.40 1u89 s ASP 849 Cb 0.11 -2.56 0.14 0.00 -1.46 0.00 0.00 42.92 39.16 1u89 s ASP 849 CO 0.73 -1.95 1.80 -0.07 0.52 0.00 0.00 175.17 176.20 1u89 h LEU 850 N 14.09 0.96 -0.03 -1.34 -0.00 -1.95 0.17 115.31 127.21 1u89 h LEU 850 Ca -0.14 -0.12 -0.00 0.00 -0.00 0.00 0.00 57.88 57.62 1u89 h LEU 850 Cb 1.06 -0.25 -0.00 0.00 -0.00 0.00 0.00 40.66 41.47 1u89 h LEU 850 CO 1.29 0.81 0.01 -0.08 -0.00 0.00 0.00 178.44 180.48 1u89 h GLU 851 N 1.04 0.04 -0.41 1.13 4.57 -1.96 -0.41 114.58 118.58 1u89 h GLU 851 Ca 0.26 -0.01 -0.05 0.00 -1.18 0.00 0.00 59.36 58.38 1u89 h GLU 851 Cb 0.09 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.65 1u89 h GLU 851 CO -0.04 0.15 0.05 -0.97 -1.18 0.00 0.00 179.01 177.03 1u89 h ASN 852 N -0.08 0.59 -0.35 1.04 -1.24 -1.93 -1.52 115.58 112.10 1u89 h ASN 852 Ca 0.01 -0.11 0.03 0.00 0.71 0.00 0.00 56.30 56.95 1u89 h ASN 852 Cb 0.12 -0.15 -0.03 0.00 0.73 0.00 0.00 38.32 38.98 1u89 h ASN 852 CO -0.00 0.63 0.15 -1.28 -1.29 0.00 0.00 177.43 175.63 1u89 h SER 853 N 0.61 0.19 -0.71 1.15 0.87 -0.23 0.26 113.55 115.68 1u89 h SER 853 Ca 0.13 0.03 0.01 0.00 -1.23 0.00 0.00 61.79 60.73 1u89 h SER 853 Cb 0.31 -0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 62.23 1u89 h SER 853 CO 0.01 0.15 0.47 0.03 -0.53 0.00 0.00 176.83 176.95 1u89 h ARG 854 N 0.31 0.94 -0.84 2.24 2.47 -0.42 -1.23 114.38 117.85 1u89 h ARG 854 Ca 0.15 -0.06 0.01 0.00 -1.26 0.00 0.00 59.98 58.82 1u89 h ARG 854 Cb 0.10 -0.21 -0.04 0.00 -1.65 0.00 0.00 29.97 28.17 1u89 h ARG 854 CO -0.13 0.63 0.56 0.87 0.56 0.00 0.00 179.97 182.45 1u89 h LYS 855 N 0.97 1.11 -0.06 0.04 1.79 -0.69 -0.03 116.57 119.70 1u89 h LYS 855 Ca 0.26 -0.07 0.01 0.00 -2.18 0.00 0.00 60.65 58.67 1u89 h LYS 855 Cb -0.11 -0.25 -0.01 0.00 -1.58 0.00 0.00 32.23 30.28 1u89 h LYS 855 CO -0.06 0.73 -0.00 -0.07 -1.08 0.00 0.00 179.45 178.97 1u89 h LEU 856 N 1.14 -0.03 -0.50 2.94 3.38 0.53 0.20 115.31 122.97 1u89 h LEU 856 Ca 0.31 0.01 -0.10 0.00 0.09 0.00 0.00 57.88 58.20 1u89 h LEU 856 Cb -0.13 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 1u89 h LEU 856 CO -0.07 -0.00 -0.46 -0.07 0.09 0.00 0.00 178.44 177.92 1u89 h LEU 857 N 0.02 0.00 -0.28 1.67 3.38 -1.12 -0.67 115.31 118.31 1u89 h LEU 857 Ca 0.03 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 57.87 1u89 h LEU 857 Cb 0.03 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.78 1u89 h LEU 857 CO -0.05 0.46 -0.34 0.28 0.09 0.00 0.00 178.44 178.89 1u89 h SER 858 N 0.00 0.78 -0.45 -0.43 0.02 -0.57 -1.05 113.55 111.86 1u89 h SER 858 Ca -0.00 -0.49 -0.06 0.00 -0.84 0.00 0.00 61.79 60.40 1u89 h SER 858 Cb 1.15 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 63.45 1u89 h SER 858 CO 0.06 1.11 0.06 0.00 -1.14 0.00 0.00 176.83 176.92 1u89 h ALA 859 N 0.69 0.60 -0.32 3.77 0.00 -0.44 -2.32 119.26 121.23 1u89 h ALA 859 Ca 0.04 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 1u89 h ALA 859 Cb 0.92 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 1u89 h ALA 859 CO 0.08 0.33 0.18 0.00 0.00 0.00 0.00 179.25 179.84 1u89 h ALA 860 N 0.94 1.70 -0.23 0.00 0.00 -1.10 -0.42 119.26 120.15 1u89 h ALA 860 Ca 0.13 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.92 1u89 h ALA 860 Cb 0.40 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 1u89 h ALA 860 CO 0.01 0.25 -0.17 -0.22 0.00 0.00 0.00 179.25 179.13 1u89 h LYS 861 N 0.45 0.40 -0.22 0.00 1.63 -0.73 -1.64 116.57 116.46 1u89 h LYS 861 Ca 0.12 -0.12 -0.18 0.00 -0.85 0.00 0.00 60.65 59.62 1u89 h LYS 861 Cb 0.01 -0.04 -0.00 0.00 -0.60 0.00 0.00 32.23 31.60 1u89 h LYS 861 CO -0.02 0.56 -0.57 0.82 -3.45 0.00 0.00 179.45 176.79 1u89 h ILE 862 N 0.37 1.30 -0.05 2.00 2.04 -0.64 -0.78 117.51 121.75 1u89 h ILE 862 Ca 0.07 -1.80 0.04 0.00 1.00 0.00 0.00 64.86 64.16 1u89 h ILE 862 Cb 0.52 1.75 -0.05 0.00 -0.74 0.00 0.00 36.82 38.29 1u89 h ILE 862 CO 0.03 0.57 -0.24 -0.07 0.00 0.00 0.00 178.15 178.44 1u89 h LEU 863 N 0.52 -0.73 -0.67 1.44 -0.00 -0.58 0.19 115.31 115.49 1u89 h LEU 863 Ca 0.00 0.11 -0.09 0.00 -0.00 0.00 0.00 57.88 57.90 1u89 h LEU 863 Cb 1.15 0.31 -0.02 0.00 -0.00 0.00 0.00 40.66 42.10 1u89 h LEU 863 CO 0.12 -0.30 0.01 0.00 -0.00 0.00 0.00 178.44 178.26 1u89 h ALA 864 N 0.54 0.88 0.39 1.53 0.00 -1.32 -1.61 119.26 119.67 1u89 h ALA 864 Ca 0.08 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.68 1u89 h ALA 864 Cb 0.46 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1u89 h ALA 864 CO -0.25 0.66 -0.35 0.22 0.00 0.00 0.00 179.25 179.52 1u89 h ASP 865 N 0.95 -0.94 -0.34 0.00 1.82 -0.62 0.56 116.42 117.85 1u89 h ASP 865 Ca 0.17 0.08 -0.03 0.00 -0.39 0.00 0.00 57.03 56.86 1u89 h ASP 865 Cb 0.54 0.31 -0.02 0.00 0.68 0.00 0.00 39.33 40.84 1u89 h ASP 865 CO 0.03 -0.50 0.11 0.00 -1.61 0.00 0.00 179.24 177.27 1u89 h ALA 866 N -0.31 1.43 -0.50 -0.78 0.00 -0.62 -1.32 119.26 117.17 1u89 h ALA 866 Ca -0.03 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 54.68 1u89 h ALA 866 Cb 0.67 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1u89 h ALA 866 CO -0.04 0.42 0.11 1.15 0.00 0.00 0.00 179.25 180.89 1u89 h THR 867 N 0.59 1.24 -0.56 0.00 2.02 -0.91 0.19 112.91 115.48 1u89 h THR 867 Ca 0.14 -0.87 -0.07 0.00 0.77 0.00 0.00 66.41 66.37 1u89 h THR 867 Cb 0.20 0.84 -0.02 0.00 -1.74 0.00 0.00 68.15 67.43 1u89 h THR 867 CO -0.01 0.31 0.05 0.00 0.37 0.00 0.00 175.52 176.25 1u89 h ALA 868 N 0.99 1.03 -0.67 6.16 0.00 -0.37 0.26 119.26 126.65 1u89 h ALA 868 Ca 0.16 -0.27 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 1u89 h ALA 868 Cb 0.35 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 1u89 h ALA 868 CO 0.00 0.61 0.16 -0.22 0.00 0.00 0.00 179.25 179.81 1u89 h LYS 869 N 0.87 1.08 -0.10 0.00 1.63 -0.94 0.60 116.57 119.71 1u89 h LYS 869 Ca 0.17 -0.26 -0.01 0.00 -0.85 0.00 0.00 60.65 59.70 1u89 h LYS 869 Cb 0.44 -0.14 -0.00 0.00 -0.60 0.00 0.00 32.23 31.93 1u89 h LYS 869 CO 0.02 0.96 0.01 1.98 -3.45 0.00 0.00 179.45 178.97 1u89 h MET 870 N 1.01 0.17 -0.28 1.90 4.05 -0.12 0.16 114.93 121.82 1u89 h MET 870 Ca 0.21 -0.05 -0.07 0.00 -0.28 0.00 0.00 59.70 59.52 1u89 h MET 870 Cb 0.37 -0.02 -0.02 0.00 -0.80 0.00 0.00 31.60 31.14 1u89 h MET 870 CO 0.00 0.39 -0.11 -0.24 0.23 0.00 0.00 176.91 177.18 1u89 h VAL 871 N -0.07 1.22 0.00 -5.77 3.04 -0.39 0.43 116.25 114.71 1u89 h VAL 871 Ca 0.03 -0.96 -0.23 0.00 -1.01 0.00 0.00 66.70 64.53 1u89 h VAL 871 Cb 0.30 1.14 0.00 0.00 -2.01 0.00 0.00 31.29 30.72 1u89 h VAL 871 CO 0.00 0.31 -0.95 -0.33 -1.01 0.00 0.00 177.57 175.59 1u89 h GLU 872 N 0.43 0.43 -0.03 4.17 4.39 -0.76 -2.30 114.58 120.91 1u89 h GLU 872 Ca 0.08 -0.47 -0.01 0.00 0.34 0.00 0.00 59.36 59.31 1u89 h GLU 872 Cb 0.46 0.13 -0.00 0.00 -0.10 0.00 0.00 28.75 29.24 1u89 h GLU 872 CO 0.03 1.12 -0.01 0.00 -1.16 0.00 0.00 179.01 178.99 1u89 h ALA 873 N 0.71 0.04 -0.86 3.43 0.00 -0.32 -0.61 119.26 121.65 1u89 h ALA 873 Ca -0.08 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1u89 h ALA 873 Cb 1.59 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 19.33 1u89 h ALA 873 CO 0.17 -0.23 0.55 0.00 0.00 0.00 0.00 179.25 179.73 1u89 h ALA 874 N 0.60 1.10 -0.38 0.00 0.00 -0.99 0.64 119.26 120.23 1u89 h ALA 874 Ca 0.01 -0.08 -0.16 0.00 0.00 0.00 0.00 54.91 54.68 1u89 h ALA 874 Cb 0.44 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1u89 h ALA 874 CO 0.00 0.53 -0.38 0.87 0.00 0.00 0.00 179.25 180.27 1u89 h LYS 875 N 1.18 0.93 -0.11 0.00 1.57 -1.42 -2.17 116.57 116.54 1u89 h LYS 875 Ca 0.31 -0.49 -0.12 0.00 -1.87 0.00 0.00 60.65 58.49 1u89 h LYS 875 Cb -0.09 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.22 1u89 h LYS 875 CO -0.06 1.14 -0.45 0.78 -0.57 0.00 0.00 179.45 180.28 1u89 h GLY 876 N 0.79 0.30 -0.05 3.86 0.00 -0.63 -2.61 103.07 104.74 1u89 h GLY 876 Ca 0.06 -0.30 0.00 0.00 0.00 0.00 0.00 47.33 47.09 1u89 h GLY 876 CO 0.09 0.27 -0.02 0.00 0.00 0.00 0.00 176.54 176.88 1u89 n ALA 877 N -2.48 2.64 -2.16 3.60 0.00 0.18 -4.84 120.51 117.45 1u89 n ALA 877 Ca -0.02 -0.38 -0.43 0.00 0.00 0.00 0.00 53.44 52.61 1u89 n ALA 877 Cb 0.51 -1.24 -0.02 0.00 0.00 0.00 0.00 19.45 18.70 1u89 n ALA 877 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1u89 s ALA 878 N -2.06 3.14 0.00 0.00 0.00 -0.82 -4.92 121.76 117.10 1u89 s ALA 878 Ca 0.38 0.27 0.00 0.00 0.00 0.00 0.00 51.96 52.61 1u89 s ALA 878 Cb 0.21 -3.90 0.00 0.00 0.00 0.00 0.00 23.12 19.43 1u89 s ALA 878 CO 0.36 -2.18 0.46 0.00 0.00 0.00 0.00 175.76 174.41 1u89 n ALA 879 N 8.87 -0.22 -3.35 0.00 0.00 -1.26 -4.79 120.51 119.76 1u89 n ALA 879 Ca 0.19 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.39 1u89 n ALA 879 Cb 0.46 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.82 1u89 n ALA 879 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 1u89 s HIS 880 N -1.86 0.47 0.32 0.00 2.46 -1.26 -5.13 115.29 110.28 1u89 s HIS 880 Ca 0.00 -1.69 0.04 0.00 0.47 0.00 0.00 55.06 53.88 1u89 s HIS 880 Cb 0.00 -0.70 0.04 0.00 -0.13 0.00 0.00 32.58 31.79 1u89 s HIS 880 CO 0.00 -0.90 0.34 -0.35 -2.47 0.00 0.00 174.74 171.36 1u89 n PRO 881 N 3.44 0.90 0.00 2.88 -0.04 -1.26 -4.68 135.00 136.24 1u89 n PRO 881 Ca 0.21 -1.85 0.00 0.00 -0.04 0.00 0.00 63.50 61.81 1u89 n PRO 881 Cb 0.45 0.04 0.00 0.00 -0.04 0.00 0.00 33.50 33.95 1u89 n PRO 881 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1u89 n ASP 882 N -2.27 0.00 -0.10 3.54 2.03 -1.26 -4.52 116.55 113.97 1u89 n ASP 882 Ca 0.04 0.00 -0.10 0.00 0.52 0.00 0.00 54.79 55.25 1u89 n ASP 882 Cb 0.35 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.72 1u89 n ASP 882 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 1u89 h SER 883 N 0.00 0.43 -6.07 1.67 0.02 -2.03 -3.47 113.55 104.10 1u89 h SER 883 Ca 0.00 -0.17 -0.41 0.00 -0.84 0.00 0.00 61.79 60.36 1u89 h SER 883 Cb 0.00 -0.11 0.06 0.00 0.14 0.00 0.00 62.40 62.49 1u89 h SER 883 CO 0.00 0.49 -0.84 -0.62 -1.14 0.00 0.00 176.83 174.72 1u89 n GLU 884 N -4.72 -4.70 0.00 3.45 4.71 -1.26 -4.90 120.64 113.22 1u89 n GLU 884 Ca -0.02 0.62 0.00 0.00 -0.01 0.00 0.00 57.16 57.75 1u89 n GLU 884 Cb 0.14 -5.16 0.00 0.00 -1.01 0.00 0.00 31.44 25.41 1u89 n GLU 884 CO 0.00 0.00 0.00 -1.91 0.09 0.00 0.00 177.13 175.31 1u89 n GLU 885 N -4.24 0.00 -1.07 3.49 0.00 -1.26 -5.00 120.64 112.57 1u89 n GLU 885 Ca -0.29 0.00 -0.02 0.00 0.00 0.00 0.00 57.16 56.85 1u89 n GLU 885 Cb 0.67 0.00 -0.01 0.00 0.00 0.00 0.00 31.44 32.10 1u89 n GLU 885 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 1u89 n GLN 886 N 0.00 -0.73 -2.68 5.31 3.00 -1.26 -4.87 117.38 116.16 1u89 n GLN 886 Ca 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 57.00 57.36 1u89 n GLN 886 Cb 0.00 -4.03 0.02 0.00 0.00 0.00 0.00 30.24 26.23 1u89 n GLN 886 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.06 175.92 1u89 s GLN 887 N -1.33 0.06 -0.02 -1.09 2.00 -1.26 -5.02 119.66 113.00 1u89 s GLN 887 Ca 0.00 -0.04 0.19 0.00 -2.00 0.00 0.00 55.36 53.51 1u89 s GLN 887 Cb 0.00 0.00 -0.22 0.00 0.80 0.00 0.00 33.01 33.60 1u89 s GLN 887 CO 0.00 -0.08 0.54 1.04 -0.50 0.00 0.00 175.29 176.29 1u89 n GLN 888 N 3.21 0.65 0.00 1.67 1.13 -1.26 -5.20 117.38 117.58 1u89 n GLN 888 Ca 0.07 0.03 0.12 0.00 -1.94 0.00 0.00 57.00 55.27 1u89 n GLN 888 Cb 0.65 -1.65 0.10 0.00 0.11 0.00 0.00 30.24 29.45 1u89 n GLN 888 CO 0.00 0.00 0.00 -2.13 -1.44 0.00 0.00 177.06 173.49