#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kwq n PRO -3 N 0.00 0.60 -3.20 1.61 -0.02 -1.26 -5.03 135.00 127.70 2kwq n PRO -3 Ca 0.00 0.27 -0.34 0.00 -2.02 0.00 0.00 63.50 61.41 2kwq n PRO -3 Cb 0.00 -2.42 -0.06 0.00 -0.02 0.00 0.00 33.50 31.00 2kwq n PRO -3 CO 0.00 0.00 0.00 -1.64 1.98 0.00 0.00 175.50 175.84 2kwq s MET -2 N -3.65 4.05 0.00 -0.52 -1.94 -1.26 -5.08 119.30 110.91 2kwq s MET -2 Ca 0.77 0.65 0.00 0.00 -1.71 0.00 0.00 55.69 55.40 2kwq s MET -2 Cb -0.34 -2.67 0.00 0.00 2.01 0.00 0.00 34.83 33.83 2kwq s MET -2 CO 0.47 0.30 0.00 0.41 -0.01 0.00 0.00 175.02 176.19 2kwq n GLY -1 N 0.17 1.22 3.89 -0.03 0.00 -1.26 -5.17 105.19 104.01 2kwq n GLY -1 Ca 0.00 -0.87 -0.31 0.00 0.00 0.00 0.00 46.02 44.84 2kwq n GLY -1 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2kwq s MET 755 N -2.00 3.66 0.42 1.61 -1.94 -1.26 -5.13 119.30 114.66 2kwq s MET 755 Ca 0.00 -0.00 0.05 0.00 -1.71 0.00 0.00 55.69 54.03 2kwq s MET 755 Cb 0.00 -2.77 0.01 0.00 2.01 0.00 0.00 34.83 34.08 2kwq s MET 755 CO 0.00 0.39 0.59 1.14 -0.01 0.00 0.00 175.02 177.13 2kwq s GLN 756 N -2.88 2.90 0.38 2.03 -2.07 -1.26 -5.15 119.66 113.62 2kwq s GLN 756 Ca 0.43 -0.99 -0.14 0.00 -1.82 0.00 0.00 55.36 52.85 2kwq s GLN 756 Cb -0.12 -2.70 0.05 0.00 -1.09 0.00 0.00 33.01 29.15 2kwq s GLN 756 CO 0.25 -0.24 0.74 0.45 -1.32 0.00 0.00 175.29 175.16 2kwq s SER 757 N -4.29 0.15 0.23 12.60 0.15 -1.26 -5.19 113.70 116.09 2kwq s SER 757 Ca 0.51 -1.20 0.07 0.00 0.70 0.00 0.00 55.95 56.03 2kwq s SER 757 Cb -0.10 0.82 -0.04 0.00 -1.71 0.00 0.00 66.02 65.00 2kwq s SER 757 CO 0.34 -1.63 0.16 -0.63 1.20 0.00 0.00 173.24 172.68 2kwq s ILE 758 N -2.43 4.38 -0.89 6.45 -1.09 -1.26 -5.02 121.20 121.34 2kwq s ILE 758 Ca 0.18 -1.36 0.00 0.00 -2.23 0.00 0.00 60.65 57.24 2kwq s ILE 758 Cb -0.04 -3.33 0.00 0.00 -1.58 0.00 0.00 42.46 37.51 2kwq s ILE 758 CO 0.13 -0.29 0.29 -2.11 -1.23 0.00 0.00 174.94 171.73 2kwq n ARG 759 N -0.93 0.52 -4.04 2.79 1.85 -1.26 -4.70 116.66 110.89 2kwq n ARG 759 Ca -0.08 0.00 -0.08 0.00 -1.00 0.00 0.00 57.85 56.69 2kwq n ARG 759 Cb 0.57 -1.26 -0.10 0.00 -1.05 0.00 0.00 32.46 30.62 2kwq n ARG 759 CO 0.00 0.00 0.00 -1.83 -0.01 0.00 0.00 177.63 175.79 2kwq s GLU 760 N -0.83 0.48 0.00 2.89 -1.05 -1.26 -3.80 118.70 115.13 2kwq s GLU 760 Ca 0.00 -0.94 0.00 0.00 -0.15 0.00 0.00 54.97 53.88 2kwq s GLU 760 Cb 0.00 0.15 -0.00 0.00 -0.44 0.00 0.00 34.13 33.83 2kwq s GLU 760 CO 0.00 -0.08 -0.01 1.14 0.95 0.00 0.00 175.26 177.26 2kwq s GLN 761 N -2.77 0.10 0.53 -4.83 -2.07 -1.23 -4.99 119.66 104.41 2kwq s GLN 761 Ca -0.04 -0.10 -0.20 0.00 -1.82 0.00 0.00 55.36 53.21 2kwq s GLN 761 Cb -0.01 -0.06 -0.07 0.00 -1.09 0.00 0.00 33.01 31.79 2kwq s GLN 761 CO -0.06 0.01 1.09 -1.54 -1.32 0.00 0.00 175.29 173.48 2kwq s SER 762 N -0.18 5.93 0.18 12.60 1.04 -1.26 -2.30 113.70 129.71 2kwq s SER 762 Ca -0.01 2.07 -0.20 0.00 0.48 0.00 0.00 55.95 58.29 2kwq s SER 762 Cb -0.01 -2.57 0.05 0.00 0.10 0.00 0.00 66.02 63.58 2kwq s SER 762 CO -0.00 -1.07 0.56 0.00 0.98 0.00 0.00 173.24 173.71 2kwq s ARG 764 N -3.81 4.38 0.13 0.00 3.52 -1.26 -0.76 118.95 121.15 2kwq s ARG 764 Ca 0.05 1.01 -0.04 0.00 -0.13 0.00 0.00 55.73 56.61 2kwq s ARG 764 Cb -0.01 -2.98 -0.03 0.00 -1.56 0.00 0.00 34.95 30.37 2kwq s ARG 764 CO -0.08 0.43 0.12 0.14 -0.81 0.00 0.00 175.30 175.11 2kwq s VAL 765 N -1.42 0.11 -0.01 7.11 -7.23 0.72 -4.70 120.40 114.98 2kwq s VAL 765 Ca 0.42 -1.69 0.02 0.00 -1.81 0.00 0.00 61.98 58.92 2kwq s VAL 765 Cb -0.19 -1.88 -0.00 0.00 0.56 0.00 0.00 36.38 34.87 2kwq s VAL 765 CO 0.23 -0.49 -0.07 0.54 -0.31 0.00 0.00 175.10 175.00 2kwq s VAL 766 N -4.00 0.54 -0.28 1.32 0.11 0.77 -1.16 120.40 117.71 2kwq s VAL 766 Ca 0.19 -0.28 -0.06 0.00 -2.93 0.00 0.00 61.98 58.90 2kwq s VAL 766 Cb 0.06 -0.47 0.01 0.00 -1.53 0.00 0.00 36.38 34.45 2kwq s VAL 766 CO -0.01 0.16 0.04 -0.89 -3.33 0.00 0.00 175.10 171.08 2kwq s THR 767 N -0.06 3.74 -0.22 5.04 2.01 -0.13 -1.45 115.64 124.56 2kwq s THR 767 Ca 0.01 -0.71 -0.29 0.00 0.31 0.00 0.00 61.69 61.01 2kwq s THR 767 Cb -0.04 -2.90 -0.02 0.00 0.01 0.00 0.00 72.50 69.56 2kwq s THR 767 CO -0.00 0.14 1.39 0.00 -0.69 0.00 0.00 174.62 175.46 2kwq h LYS 769 N 9.30 0.00 0.18 0.00 1.79 -1.17 -0.62 116.57 126.05 2kwq h LYS 769 Ca -0.29 0.00 -0.26 0.00 -2.18 0.00 0.00 60.65 57.92 2kwq h LYS 769 Cb 1.12 0.00 0.03 0.00 -1.58 0.00 0.00 32.23 31.79 2kwq h LYS 769 CO 1.00 0.09 -1.17 1.15 -1.08 0.00 0.00 179.45 179.43 2kwq h THR 770 N 0.00 1.35 0.00 -0.16 2.02 -1.91 -3.38 112.91 110.82 2kwq h THR 770 Ca -0.00 -2.58 0.00 0.00 0.77 0.00 0.00 66.41 64.60 2kwq h THR 770 Cb 0.79 3.07 0.00 0.00 -1.74 0.00 0.00 68.15 70.27 2kwq h THR 770 CO 0.01 0.76 -1.78 0.00 0.37 0.00 0.00 175.52 174.88 2kwq n LYS 772 N -2.19 -2.22 -4.25 0.00 4.01 -0.24 -5.07 118.16 108.21 2kwq n LYS 772 Ca -0.03 0.46 -0.24 0.00 -0.51 0.00 0.00 58.31 57.99 2kwq n LYS 772 Cb 0.54 -4.38 -0.07 0.00 -0.51 0.00 0.00 35.03 30.61 2kwq n LYS 772 CO 0.00 0.00 0.00 1.52 -1.11 0.00 0.00 177.40 177.81 2kwq s TYR 773 N -2.80 2.80 -0.07 2.13 -0.85 -1.23 -4.99 117.35 112.33 2kwq s TYR 773 Ca 0.13 -0.19 0.04 0.00 -0.52 0.00 0.00 57.07 56.54 2kwq s TYR 773 Cb -0.06 -1.27 -0.00 0.00 0.38 0.00 0.00 41.96 41.01 2kwq s TYR 773 CO 0.16 0.58 -0.22 0.99 -1.52 0.00 0.00 175.55 175.55 2kwq s THR 774 N -2.16 1.84 0.33 -3.49 2.01 -1.26 -1.82 115.64 111.08 2kwq s THR 774 Ca 0.31 -0.92 -0.12 0.00 0.31 0.00 0.00 61.69 61.27 2kwq s THR 774 Cb -0.07 -1.58 0.05 0.00 0.01 0.00 0.00 72.50 70.91 2kwq s THR 774 CO 0.20 0.51 0.66 1.41 -0.69 0.00 0.00 174.62 176.71 2kwq n HIS 775 N 3.31 -2.12 0.19 4.92 8.25 -0.53 -4.91 115.22 124.33 2kwq n HIS 775 Ca -0.19 -1.59 0.05 0.00 -0.26 0.00 0.00 57.72 55.73 2kwq n HIS 775 Cb 0.52 0.77 0.37 0.00 1.12 0.00 0.00 29.99 32.78 2kwq n HIS 775 CO 0.00 0.00 0.00 0.74 0.64 0.00 0.00 176.34 177.72 2kwq h PHE 776 N 1.84 0.00 -2.69 4.41 0.04 -1.84 0.22 116.94 118.92 2kwq h PHE 776 Ca -0.28 0.00 -0.05 0.00 2.80 0.00 0.00 57.97 60.44 2kwq h PHE 776 Cb 1.04 0.00 -0.15 0.00 2.20 0.00 0.00 35.95 39.04 2kwq h PHE 776 CO 0.00 0.37 0.13 -1.59 -0.60 0.00 0.00 178.31 176.62 2kwq s LYS 777 N -3.78 1.13 0.60 1.51 -2.85 -1.26 -4.40 119.74 110.69 2kwq s LYS 777 Ca -0.01 -0.22 -0.10 0.00 -1.00 0.00 0.00 55.97 54.65 2kwq s LYS 777 Cb 0.12 0.52 -0.04 0.00 -2.06 0.00 0.00 37.83 36.37 2kwq s LYS 777 CO 0.69 -0.43 0.99 -1.25 0.10 0.00 0.00 175.35 175.44 2kwq s PRO 778 N -2.66 3.56 0.64 1.78 0.04 -1.26 -4.95 135.00 132.16 2kwq s PRO 778 Ca -0.04 0.64 -0.13 0.00 0.04 0.00 0.00 61.00 61.51 2kwq s PRO 778 Cb -0.01 -2.13 -0.02 0.00 0.04 0.00 0.00 34.50 32.39 2kwq s PRO 778 CO -0.03 -0.52 1.05 0.15 0.04 0.00 0.00 177.00 177.69 2kwq s LYS 779 N -5.11 3.17 0.39 4.56 1.02 -1.26 -4.92 119.74 117.59 2kwq s LYS 779 Ca 0.54 1.02 0.07 0.00 0.02 0.00 0.00 55.97 57.62 2kwq s LYS 779 Cb -0.11 -2.02 0.79 0.00 -0.52 0.00 0.00 37.83 35.97 2kwq s LYS 779 CO 0.52 -0.91 2.00 0.93 -0.92 0.00 0.00 175.35 176.97 2kwq h GLU 780 N -0.21 0.50 -0.50 1.68 4.39 -1.99 -0.89 114.58 117.56 2kwq h GLU 780 Ca -0.45 -0.06 -0.08 0.00 0.34 0.00 0.00 59.36 59.11 2kwq h GLU 780 Cb 1.21 -0.10 -0.02 0.00 -0.10 0.00 0.00 28.75 29.74 2kwq h GLU 780 CO 0.58 0.40 -0.00 1.79 -1.16 0.00 0.00 179.01 180.62 2kwq h THR 781 N 0.50 1.26 -0.74 1.13 1.35 -1.98 -0.11 112.91 114.32 2kwq h THR 781 Ca 0.13 -1.09 -0.06 0.00 -0.55 0.00 0.00 66.41 64.84 2kwq h THR 781 Cb 0.08 0.97 -0.03 0.00 -1.73 0.00 0.00 68.15 67.45 2kwq h THR 781 CO -0.02 0.38 0.24 0.00 -0.25 0.00 0.00 175.52 175.87 2kwq h VAL 783 N 1.10 1.28 -0.19 0.00 2.07 -1.12 -1.18 116.25 118.22 2kwq h VAL 783 Ca 0.24 -1.20 -0.19 0.00 0.82 0.00 0.00 66.70 66.37 2kwq h VAL 783 Cb 0.30 1.34 0.00 0.00 -1.52 0.00 0.00 31.29 31.41 2kwq h VAL 783 CO -0.01 0.39 -0.64 0.28 0.02 0.00 0.00 177.57 177.61 2kwq h SER 784 N 0.47 0.78 0.36 0.57 0.02 -0.77 -2.91 113.55 112.06 2kwq h SER 784 Ca 0.08 -0.46 0.00 0.00 -0.84 0.00 0.00 61.79 60.57 2kwq h SER 784 Cb 0.63 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 62.95 2kwq h SER 784 CO 0.04 1.23 -0.03 -0.62 -1.14 0.00 0.00 176.83 176.31 2kwq n GLU 785 N -3.94 0.67 -3.52 3.45 -0.58 0.06 -4.96 120.64 111.83 2kwq n GLU 785 Ca -0.05 -0.09 -0.18 0.00 -0.42 0.00 0.00 57.16 56.41 2kwq n GLU 785 Cb 0.67 -1.50 0.07 0.00 -0.57 0.00 0.00 31.44 30.11 2kwq n GLU 785 CO 0.00 0.00 0.00 0.09 -0.48 0.00 0.00 177.13 176.74 2kwq n ASN 786 N -1.08 -1.87 -4.72 1.62 3.02 -0.94 -5.00 115.26 106.28 2kwq n ASN 786 Ca 0.17 -0.68 -0.36 0.00 -0.03 0.00 0.00 54.58 53.68 2kwq n ASN 786 Cb 0.22 -4.81 0.08 0.00 -0.61 0.00 0.00 39.78 34.67 2kwq n ASN 786 CO 0.00 0.00 0.00 -1.00 -2.62 0.00 0.00 177.26 173.64 2kwq s HIS 787 N -3.45 2.01 0.15 3.10 3.76 -0.49 -5.03 115.29 115.34 2kwq s HIS 787 Ca 0.02 1.54 -0.26 0.00 -0.15 0.00 0.00 55.06 56.20 2kwq s HIS 787 Cb -0.01 -3.63 -0.08 0.00 1.11 0.00 0.00 32.58 29.98 2kwq s HIS 787 CO 0.75 -2.89 0.79 -0.51 -0.85 0.00 0.00 174.74 172.04 2kwq s ASP 788 N -1.62 7.38 0.01 1.40 1.01 -1.26 -4.92 116.67 118.67 2kwq s ASP 788 Ca 0.80 1.64 -0.02 0.00 0.71 0.00 0.00 52.55 55.68 2kwq s ASP 788 Cb -0.35 -2.50 -0.01 0.00 1.01 0.00 0.00 42.92 41.07 2kwq s ASP 788 CO 0.42 0.16 0.02 0.72 0.21 0.00 0.00 175.17 176.71 2kwq s PHE 789 N -0.91 0.13 -0.20 4.23 -0.71 -1.26 -0.59 117.98 118.66 2kwq s PHE 789 Ca 0.37 -0.27 -0.05 0.00 -1.04 0.00 0.00 56.93 55.94 2kwq s PHE 789 Cb -0.23 -0.10 -0.02 0.00 -1.21 0.00 0.00 43.02 41.45 2kwq s PHE 789 CO 0.26 -0.16 -0.00 -1.01 -1.34 0.00 0.00 175.22 172.98 2kwq s HIS 790 N -1.01 3.03 0.15 3.49 3.76 -0.27 -4.95 115.29 119.50 2kwq s HIS 790 Ca -0.11 -0.50 -0.10 0.00 -0.15 0.00 0.00 55.06 54.20 2kwq s HIS 790 Cb -0.07 -2.09 -0.06 0.00 1.11 0.00 0.00 32.58 31.46 2kwq s HIS 790 CO -0.00 -0.27 0.48 -1.58 -0.85 0.00 0.00 174.74 172.51 2kwq s TRP 791 N 1.08 3.52 0.28 1.40 0.52 -1.26 -0.96 118.94 123.52 2kwq s TRP 791 Ca 0.02 0.85 -0.15 0.00 0.02 0.00 0.00 56.10 56.84 2kwq s TRP 791 Cb -0.14 -2.22 0.06 0.00 -1.15 0.00 0.00 33.47 30.01 2kwq s TRP 791 CO 0.01 0.41 0.76 -2.39 0.02 0.00 0.00 176.95 175.76 2kwq n HIS 792 N 0.44 -1.86 -3.93 -1.98 1.44 -0.31 -5.00 115.22 104.03 2kwq n HIS 792 Ca -0.04 -1.43 -0.30 0.00 -2.01 0.00 0.00 57.72 53.94 2kwq n HIS 792 Cb 0.52 0.71 -0.04 0.00 0.12 0.00 0.00 29.99 31.30 2kwq n HIS 792 CO 0.00 0.00 0.00 -0.80 -2.81 0.00 0.00 176.34 172.73 2kwq s ASN 793 N -2.91 6.35 0.00 4.39 -0.87 -1.26 -0.20 114.94 120.43 2kwq s ASN 793 Ca 0.16 0.25 0.00 0.00 -1.57 0.00 0.00 52.86 51.70 2kwq s ASN 793 Cb -0.04 -1.95 0.00 0.00 -0.02 0.00 0.00 41.25 39.25 2kwq s ASN 793 CO 0.08 0.15 0.00 0.61 -2.57 0.00 0.00 177.10 175.37 2kwq n GLY 794 N 0.16 3.91 3.27 0.66 0.00 0.06 -4.87 105.19 108.38 2kwq n GLY 794 Ca -0.05 -0.92 -0.12 0.00 0.00 0.00 0.00 46.02 44.92 2kwq n GLY 794 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kwq s VAL 795 N -1.69 -0.01 -0.01 1.61 0.11 -1.26 -1.58 120.40 117.58 2kwq s VAL 795 Ca 0.00 0.02 0.03 0.00 -2.93 0.00 0.00 61.98 59.11 2kwq s VAL 795 Cb 0.00 -0.56 -0.03 0.00 -1.53 0.00 0.00 36.38 34.26 2kwq s VAL 795 CO 0.00 0.01 -0.09 -1.59 -3.33 0.00 0.00 175.10 170.10 2kwq s LYS 796 N 0.49 2.51 0.18 1.54 -2.85 -0.97 -4.54 119.74 116.10 2kwq s LYS 796 Ca -0.02 -0.73 0.10 0.00 -1.00 0.00 0.00 55.97 54.32 2kwq s LYS 796 Cb -0.04 -2.46 -0.04 0.00 -2.06 0.00 0.00 37.83 33.23 2kwq s LYS 796 CO -0.03 0.60 -0.16 1.03 0.10 0.00 0.00 175.35 176.89 2kwq s ARG 797 N -1.26 1.81 -0.02 1.78 1.81 0.18 -3.51 118.95 119.74 2kwq s ARG 797 Ca 0.15 -1.36 0.03 0.00 -1.72 0.00 0.00 55.73 52.84 2kwq s ARG 797 Cb -0.11 -2.03 -0.03 0.00 -0.45 0.00 0.00 34.95 32.33 2kwq s ARG 797 CO 0.06 0.43 -0.09 -0.06 -0.68 0.00 0.00 175.30 174.95 2kwq s PHE 798 N -1.61 2.84 0.04 -0.53 0.08 -1.26 -1.88 117.98 115.65 2kwq s PHE 798 Ca 0.22 -0.06 0.01 0.00 0.12 0.00 0.00 56.93 57.22 2kwq s PHE 798 Cb -0.09 -1.62 -0.02 0.00 -0.57 0.00 0.00 43.02 40.72 2kwq s PHE 798 CO 0.12 0.33 -0.06 -0.06 -0.10 0.00 0.00 175.22 175.45 2kwq s PHE 799 N -0.91 0.51 0.01 0.36 0.40 -0.33 -0.51 117.98 117.50 2kwq s PHE 799 Ca 0.15 -0.54 0.04 0.00 -0.60 0.00 0.00 56.93 55.98 2kwq s PHE 799 Cb -0.11 -0.32 -0.01 0.00 0.51 0.00 0.00 43.02 43.08 2kwq s PHE 799 CO 0.05 -0.13 -0.12 0.21 0.70 0.00 0.00 175.22 175.92 2kwq s LYS 800 N -1.66 0.93 0.09 0.44 2.20 -0.24 -1.89 119.74 119.60 2kwq s LYS 800 Ca -0.11 -0.52 -0.03 0.00 -0.36 0.00 0.00 55.97 54.95 2kwq s LYS 800 Cb -0.09 -0.90 -0.05 0.00 -1.51 0.00 0.00 37.83 35.28 2kwq s LYS 800 CO -0.01 0.24 0.29 0.00 -0.36 0.00 0.00 175.35 175.51 2kwq h PRO 802 N 3.06 0.00 0.00 0.00 0.13 -1.89 -0.66 132.00 132.65 2kwq h PRO 802 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 2kwq h PRO 802 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2kwq h PRO 802 CO 0.73 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.50 2kwq n GLY 804 N 0.88 1.50 3.71 0.00 0.00 -0.25 -5.11 105.19 105.91 2kwq n GLY 804 Ca 0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.76 2kwq n GLY 804 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2kwq s ASN 805 N -1.74 3.56 0.18 1.61 2.47 -1.25 -4.75 114.94 115.02 2kwq s ASN 805 Ca 0.00 2.15 0.04 0.00 0.42 0.00 0.00 52.86 55.47 2kwq s ASN 805 Cb 0.00 -2.56 -0.05 0.00 -1.45 0.00 0.00 41.25 37.19 2kwq s ASN 805 CO 0.00 -2.68 -0.06 -0.13 -3.72 0.00 0.00 177.10 170.51 2kwq s ARG 806 N -4.53 1.17 0.30 0.43 1.81 -1.26 -0.89 118.95 115.99 2kwq s ARG 806 Ca 0.67 -1.54 -0.19 0.00 -1.72 0.00 0.00 55.73 52.95 2kwq s ARG 806 Cb -0.23 -0.61 0.05 0.00 -0.45 0.00 0.00 34.95 33.71 2kwq s ARG 806 CO 0.54 0.00 0.81 -0.08 -0.68 0.00 0.00 175.30 175.90 2kwq s THR 807 N -3.37 0.00 -0.02 0.02 -1.32 -0.79 -3.64 115.64 106.51 2kwq s THR 807 Ca 0.22 -0.91 -0.03 0.00 -1.21 0.00 0.00 61.69 59.75 2kwq s THR 807 Cb 0.04 -2.46 0.01 0.00 -1.51 0.00 0.00 72.50 68.57 2kwq s THR 807 CO 0.04 0.00 0.08 -0.63 -2.21 0.00 0.00 174.62 171.90 2kwq s ILE 808 N -2.98 0.02 0.24 5.08 1.01 -1.26 -1.19 121.20 122.11 2kwq s ILE 808 Ca 0.14 -0.13 -0.17 0.00 0.00 0.00 0.00 60.65 60.50 2kwq s ILE 808 Cb -0.05 -0.16 0.01 0.00 0.01 0.00 0.00 42.46 42.28 2kwq s ILE 808 CO 0.08 -0.07 0.56 -0.55 0.00 0.00 0.00 174.94 174.96 2kwq s SER 809 N -0.19 -0.20 -0.00 3.58 0.15 -0.79 -4.99 113.70 111.27 2kwq s SER 809 Ca -0.02 -0.68 0.20 0.00 0.70 0.00 0.00 55.95 56.14 2kwq s SER 809 Cb -0.02 0.62 -0.21 0.00 -1.71 0.00 0.00 66.02 64.70 2kwq s SER 809 CO 0.00 -1.16 0.59 0.18 1.20 0.00 0.00 173.24 174.05 2kwq n LEU 810 N -0.39 0.39 -4.93 3.45 7.99 -1.26 -0.65 117.00 121.60 2kwq n LEU 810 Ca -0.05 0.16 -0.26 0.00 -0.01 0.00 0.00 56.01 55.86 2kwq n LEU 810 Cb 0.61 0.11 0.07 0.00 -0.11 0.00 0.00 43.42 44.10 2kwq n LEU 810 CO 0.19 0.11 0.60 -0.62 -1.51 0.00 0.00 177.39 176.16 2kwq s ASP 811 N -5.22 4.87 0.38 -1.43 2.15 -1.26 -4.82 116.67 111.34 2kwq s ASP 811 Ca -0.06 0.44 0.26 0.00 0.43 0.00 0.00 52.55 53.63 2kwq s ASP 811 Cb 0.10 -1.11 1.39 0.00 -0.30 0.00 0.00 42.92 42.99 2kwq s ASP 811 CO 0.85 -1.56 1.80 0.08 -0.17 0.00 0.00 175.17 176.17 2kwq h ARG 812 N -0.55 0.00 -1.97 4.34 0.11 -2.00 -3.43 114.38 110.88 2kwq h ARG 812 Ca -0.44 0.00 0.01 0.00 0.10 0.00 0.00 59.98 59.65 2kwq h ARG 812 Cb 1.31 0.00 -0.21 0.00 1.11 0.00 0.00 29.97 32.18 2kwq h ARG 812 CO 0.60 0.00 0.06 -1.17 0.10 0.00 0.00 179.97 179.56 2kwq s LEU 813 N -4.84 -0.89 0.60 0.08 1.98 -1.26 -4.89 118.68 109.45 2kwq s LEU 813 Ca -0.02 1.47 -0.18 0.00 -2.89 0.00 0.00 54.13 52.50 2kwq s LEU 813 Cb 0.08 2.37 -0.03 0.00 0.66 0.00 0.00 46.19 49.26 2kwq s LEU 813 CO 0.26 -0.24 1.17 -2.16 -1.89 0.00 0.00 176.35 173.50 2kwq s PRO 814 N 1.39 2.99 0.20 0.98 0.04 -1.26 -4.97 135.00 134.36 2kwq s PRO 814 Ca -0.08 1.71 0.25 0.00 0.04 0.00 0.00 61.00 62.92 2kwq s PRO 814 Cb -0.05 -1.94 0.50 0.00 0.04 0.00 0.00 34.50 33.04 2kwq s PRO 814 CO -0.16 -1.16 1.51 1.57 0.04 0.00 0.00 177.00 178.79 2kwq h LYS 815 N 0.78 0.00 -5.34 4.56 -0.00 -1.99 -3.48 116.57 111.10 2kwq h LYS 815 Ca -0.50 0.00 -0.50 0.00 -0.00 0.00 0.00 60.65 59.66 2kwq h LYS 815 Cb 1.28 0.00 -0.14 0.00 -0.00 0.00 0.00 32.23 33.37 2kwq h LYS 815 CO 0.55 0.00 -0.62 -1.59 -0.00 0.00 0.00 179.45 177.79 2kwq s LYS 816 N -3.16 1.67 0.81 0.07 0.00 -1.26 -5.16 119.74 112.71 2kwq s LYS 816 Ca 0.07 -1.91 -0.11 0.00 0.00 0.00 0.00 55.97 54.02 2kwq s LYS 816 Cb 0.12 -1.03 0.08 0.00 0.00 0.00 0.00 37.83 37.00 2kwq s LYS 816 CO 0.67 -0.12 1.09 -1.01 0.00 0.00 0.00 175.35 175.98 2kwq s HIS 817 N -3.16 2.59 0.21 1.78 3.76 -1.26 -4.95 115.29 114.25 2kwq s HIS 817 Ca 0.35 1.39 -0.31 0.00 -0.15 0.00 0.00 55.06 56.33 2kwq s HIS 817 Cb 0.08 -3.07 -0.11 0.00 1.11 0.00 0.00 32.58 30.59 2kwq s HIS 817 CO 0.15 -1.92 1.62 0.00 -0.85 0.00 0.00 174.74 173.74 2kwq n SER 819 N 3.55 0.55 -0.08 0.00 7.64 -1.26 -2.39 113.62 121.63 2kwq n SER 819 Ca 0.13 0.61 -0.12 0.00 1.01 0.00 0.00 58.87 60.51 2kwq n SER 819 Cb 0.37 -0.74 -0.07 0.00 -1.01 0.00 0.00 64.21 62.76 2kwq n SER 819 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 2kwq n THR 820 N -2.08 0.93 0.00 0.44 -1.04 -1.26 -4.84 114.28 106.43 2kwq n THR 820 Ca 0.03 -0.35 0.00 0.00 -2.04 0.00 0.00 64.05 61.70 2kwq n THR 820 Cb 0.26 -1.13 0.00 0.00 -1.82 0.00 0.00 70.33 67.65 2kwq n THR 820 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2kwq n GLY 822 N 1.13 1.00 0.00 0.00 0.00 -1.00 -5.01 105.19 101.30 2kwq n GLY 822 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2kwq n GLY 822 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 2kwq n LEU 823 N 0.00 0.00 -3.55 0.99 -0.00 -1.26 -4.51 117.00 108.67 2kwq n LEU 823 Ca 0.00 0.00 -0.29 0.00 -0.00 0.00 0.00 56.01 55.72 2kwq n LEU 823 Cb 0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 43.42 43.30 2kwq n LEU 823 CO 0.00 -0.47 -0.29 0.12 -0.00 0.00 0.00 177.39 176.76 2kwq s PHE 824 N -0.16 1.23 -0.09 1.47 5.36 -1.26 -1.31 117.98 123.23 2kwq s PHE 824 Ca 0.00 -1.98 0.23 0.00 -0.96 0.00 0.00 56.93 54.23 2kwq s PHE 824 Cb 0.00 -1.28 0.45 0.00 -0.34 0.00 0.00 43.02 41.84 2kwq s PHE 824 CO 0.00 -0.81 1.16 1.63 -1.46 0.00 0.00 175.22 175.74 2kwq n LYS 825 N 3.76 0.66 -1.78 10.12 4.76 -1.26 -5.10 118.16 129.33 2kwq n LYS 825 Ca 0.12 -2.54 -0.41 0.00 -2.87 0.00 0.00 58.31 52.61 2kwq n LYS 825 Cb 0.37 -0.59 -0.00 0.00 -1.84 0.00 0.00 35.03 32.96 2kwq n LYS 825 CO 0.00 0.00 0.00 0.91 -1.37 0.00 0.00 177.40 176.94 2kwq n TRP 826 N 0.06 3.01 -4.84 2.13 7.02 -1.26 -4.39 117.44 119.16 2kwq n TRP 826 Ca 0.09 0.43 -0.27 0.00 -1.02 0.00 0.00 57.50 56.73 2kwq n TRP 826 Cb 1.02 -2.54 -0.16 0.00 -2.42 0.00 0.00 31.31 27.20 2kwq n TRP 826 CO 0.00 0.00 0.00 -2.00 -2.02 0.00 0.00 177.69 173.67 2kwq s GLU 827 N -1.99 2.08 0.08 -0.99 2.12 -0.03 -4.97 118.70 115.00 2kwq s GLU 827 Ca 0.54 -0.60 -0.31 0.00 0.36 0.00 0.00 54.97 54.96 2kwq s GLU 827 Cb -0.47 -1.69 -0.06 0.00 0.26 0.00 0.00 34.13 32.16 2kwq s GLU 827 CO 0.63 0.15 1.28 0.50 -0.54 0.00 0.00 175.26 177.28 2kwq s ARG 828 N 0.35 4.38 0.31 4.30 3.52 -1.26 -1.08 118.95 129.47 2kwq s ARG 828 Ca -0.12 1.90 0.04 0.00 -0.13 0.00 0.00 55.73 57.42 2kwq s ARG 828 Cb -0.15 -3.32 -0.06 0.00 -1.56 0.00 0.00 34.95 29.86 2kwq s ARG 828 CO 0.04 -0.35 0.04 0.14 -0.81 0.00 0.00 175.30 174.37 2kwq s VAL 829 N 1.16 1.24 0.24 7.11 -7.23 0.33 -4.94 120.40 118.32 2kwq s VAL 829 Ca 0.61 -2.02 -0.04 0.00 -1.81 0.00 0.00 61.98 58.72 2kwq s VAL 829 Cb -0.32 -2.72 0.06 0.00 0.56 0.00 0.00 36.38 33.95 2kwq s VAL 829 CO 0.29 -0.06 0.32 0.61 -0.31 0.00 0.00 175.10 175.95 2kwq n GLY 830 N -0.65 -1.35 3.67 2.32 0.00 -1.26 -4.10 105.19 103.82 2kwq n GLY 830 Ca -0.03 -1.66 -0.43 0.00 0.00 0.00 0.00 46.02 43.91 2kwq n GLY 830 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2kwq s MET 831 N -3.70 4.32 0.41 1.61 1.75 -1.25 -4.79 119.30 117.65 2kwq s MET 831 Ca 0.18 1.52 -0.27 0.00 -1.25 0.00 0.00 55.69 55.88 2kwq s MET 831 Cb -0.01 -3.62 -0.10 0.00 2.84 0.00 0.00 34.83 33.95 2kwq s MET 831 CO 0.13 -0.51 1.43 -0.48 -0.65 0.00 0.00 175.02 174.93 2kwq s LEU 832 N 2.67 4.23 0.00 4.11 2.34 -1.26 -4.98 118.68 125.80 2kwq s LEU 832 Ca 0.51 2.92 0.26 0.00 0.06 0.00 0.00 54.13 57.88 2kwq s LEU 832 Cb -0.20 -3.80 0.68 0.00 -0.56 0.00 0.00 46.19 42.31 2kwq s LEU 832 CO 0.16 -0.96 1.52 2.29 -1.06 0.00 0.00 176.35 178.29 2kwq n LYS 833 N 0.19 0.83 -1.61 1.48 2.85 -1.26 -4.93 118.16 115.72 2kwq n LYS 833 Ca 0.03 -0.51 -0.11 0.00 -1.05 0.00 0.00 58.31 56.67 2kwq n LYS 833 Cb 0.41 -1.49 0.05 0.00 -0.65 0.00 0.00 35.03 33.35 2kwq n LYS 833 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 2kwq n GLU 834 N -0.64 0.36 -0.98 -1.58 -0.58 -1.26 -5.10 120.64 110.86 2kwq n GLU 834 Ca 0.12 -1.32 -0.32 0.00 -0.42 0.00 0.00 57.16 55.21 2kwq n GLU 834 Cb 0.36 -0.28 0.14 0.00 -0.57 0.00 0.00 31.44 31.08 2kwq n GLU 834 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 2kwq s LYS 835 N -3.60 1.45 0.60 3.49 3.01 -1.26 -4.94 119.74 118.49 2kwq s LYS 835 Ca 0.31 1.66 0.38 0.00 -1.01 0.00 0.00 55.97 57.31 2kwq s LYS 835 Cb -0.02 -1.77 1.85 0.00 -1.01 0.00 0.00 37.83 36.89 2kwq s LYS 835 CO 0.20 -2.33 2.17 1.79 0.51 0.00 0.00 175.35 177.69 2kwq h THR 836 N -1.24 0.05 -3.27 2.17 1.35 -1.99 -3.37 112.91 106.60 2kwq h THR 836 Ca -0.45 -0.29 -0.71 0.00 -0.55 0.00 0.00 66.41 64.41 2kwq h THR 836 Cb 1.28 1.27 -0.20 0.00 -1.73 0.00 0.00 68.15 68.77 2kwq h THR 836 CO 0.45 0.01 -0.14 -0.83 -0.25 0.00 0.00 175.52 174.76 2kwq s GLY 837 N -4.17 1.91 0.63 5.82 0.00 -1.26 -5.09 107.32 105.16 2kwq s GLY 837 Ca -0.02 -1.93 -0.12 0.00 0.00 0.00 0.00 44.72 42.65 2kwq s GLY 837 CO 0.49 1.26 1.04 2.56 0.00 0.00 0.00 173.10 178.45 2kwq s PRO 838 N 2.14 3.35 0.38 2.90 0.04 -1.26 -5.00 135.00 137.55 2kwq s PRO 838 Ca 0.10 0.91 0.21 0.00 0.04 0.00 0.00 61.00 62.26 2kwq s PRO 838 Cb -0.22 -2.05 0.46 0.00 0.04 0.00 0.00 34.50 32.74 2kwq s PRO 838 CO 0.09 -0.77 1.63 0.87 0.04 0.00 0.00 177.00 178.86 2kwq h LYS 839 N -0.23 0.00 -7.06 4.56 1.57 -1.98 -3.45 116.57 109.98 2kwq h LYS 839 Ca -0.45 0.00 -0.47 0.00 -1.87 0.00 0.00 60.65 57.86 2kwq h LYS 839 Cb 1.20 0.00 0.05 0.00 0.08 0.00 0.00 32.23 33.56 2kwq h LYS 839 CO 0.59 0.26 0.14 -0.51 -0.57 0.00 0.00 179.45 179.36 2kwq s LEU 840 N -6.47 3.28 0.00 2.94 1.43 -1.26 -5.00 118.68 113.60 2kwq s LEU 840 Ca 0.04 0.63 0.00 0.00 -1.03 0.00 0.00 54.13 53.77 2kwq s LEU 840 Cb 0.08 -3.46 0.00 0.00 0.03 0.00 0.00 46.19 42.83 2kwq s LEU 840 CO 0.68 -1.03 0.00 0.61 0.23 0.00 0.00 176.35 176.84 2kwq n GLY 841 N -2.52 -2.27 0.00 -3.19 0.00 -1.24 -4.76 105.19 91.20 2kwq n GLY 841 Ca 0.04 -1.54 0.00 0.00 0.00 0.00 0.00 46.02 44.52 2kwq n GLY 841 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93