#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kwq s PRO -3 N 0.00 4.23 -0.16 1.61 0.04 -1.26 -4.75 135.00 134.71 2kwq s PRO -3 Ca 0.00 2.02 -0.34 0.00 0.04 0.00 0.00 61.00 62.72 2kwq s PRO -3 Cb 0.00 -3.76 0.13 0.00 0.04 0.00 0.00 34.50 30.92 2kwq s PRO -3 CO 0.00 -0.71 1.17 1.41 0.04 0.00 0.00 177.00 178.91 2kwq s MET -2 N 3.19 0.38 0.00 4.56 0.00 -1.26 -5.04 119.30 121.14 2kwq s MET -2 Ca 0.66 -0.15 0.00 0.00 0.00 0.00 0.00 55.69 56.21 2kwq s MET -2 Cb -0.31 0.17 0.00 0.00 0.00 0.00 0.00 34.83 34.69 2kwq s MET -2 CO 0.26 -0.17 0.00 0.41 0.00 0.00 0.00 175.02 175.52 2kwq n GLY -1 N -0.13 0.85 3.68 2.11 0.00 -1.26 -4.81 105.19 105.62 2kwq n GLY -1 Ca -0.01 -0.48 -0.45 0.00 0.00 0.00 0.00 46.02 45.07 2kwq n GLY -1 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 2kwq n MET 755 N -2.09 2.31 -0.86 1.61 2.81 -1.26 -1.70 117.12 117.94 2kwq n MET 755 Ca 0.00 0.83 0.00 0.00 -1.81 0.00 0.00 57.70 56.72 2kwq n MET 755 Cb 0.06 -2.64 0.00 0.00 -0.71 0.00 0.00 33.22 29.93 2kwq n MET 755 CO 0.00 0.00 0.00 1.04 1.51 0.00 0.00 175.97 178.52 2kwq n GLN 756 N 4.30 -0.74 -2.99 0.03 3.00 -1.26 -5.01 117.38 114.71 2kwq n GLN 756 Ca 0.18 0.18 -0.25 0.00 -0.01 0.00 0.00 57.00 57.11 2kwq n GLN 756 Cb 0.31 -4.09 0.00 0.00 0.00 0.00 0.00 30.24 26.46 2kwq n GLN 756 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.06 175.94 2kwq s SER 757 N -2.15 6.07 0.12 1.08 0.01 -0.69 -5.13 113.70 113.02 2kwq s SER 757 Ca 0.00 0.53 0.07 0.00 1.31 0.00 0.00 55.95 57.86 2kwq s SER 757 Cb 0.00 -1.89 -0.04 0.00 0.21 0.00 0.00 66.02 64.30 2kwq s SER 757 CO 0.00 -0.56 -0.16 -0.63 0.41 0.00 0.00 173.24 172.30 2kwq s ILE 758 N -2.55 1.48 -2.00 1.44 1.09 -1.26 -5.04 121.20 114.35 2kwq s ILE 758 Ca 0.46 -1.68 0.03 0.00 -1.10 0.00 0.00 60.65 58.35 2kwq s ILE 758 Cb -0.10 -1.55 0.07 0.00 -1.06 0.00 0.00 42.46 39.83 2kwq s ILE 758 CO 0.39 -0.30 0.50 -2.11 -0.10 0.00 0.00 174.94 173.32 2kwq n ARG 759 N 0.67 0.30 -3.88 2.79 1.85 -1.26 -4.41 116.66 112.72 2kwq n ARG 759 Ca -0.16 0.00 -0.14 0.00 -1.00 0.00 0.00 57.85 56.55 2kwq n ARG 759 Cb 0.56 -1.13 -0.15 0.00 -1.05 0.00 0.00 32.46 30.69 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 -2.00 0.08 0.01 2.89 -1.05 -1.26 -0.58 118.70 116.79 2kwq s GLU 760 Ca 0.04 0.05 0.02 0.00 -0.15 0.00 0.00 54.97 54.92 2kwq s GLU 760 Cb 0.02 -0.19 -0.01 0.00 -0.44 0.00 0.00 34.13 33.51 2kwq s GLU 760 CO 0.03 -0.06 -0.06 1.14 0.95 0.00 0.00 175.26 177.26 2kwq s GLN 761 N 0.46 0.46 0.41 -4.83 -2.07 -1.22 -4.95 119.66 107.92 2kwq s GLN 761 Ca -0.04 -0.32 -0.26 0.00 -1.82 0.00 0.00 55.36 52.92 2kwq s GLN 761 Cb -0.06 -0.40 -0.09 0.00 -1.09 0.00 0.00 33.01 31.37 2kwq s GLN 761 CO -0.01 0.10 1.34 -1.12 -1.32 0.00 0.00 175.29 174.29 2kwq s SER 762 N -0.45 6.26 0.13 12.60 0.01 -1.26 -2.64 113.70 128.35 2kwq s SER 762 Ca -0.00 2.74 -0.16 0.00 1.31 0.00 0.00 55.95 59.84 2kwq s SER 762 Cb -0.04 -2.64 0.03 0.00 0.21 0.00 0.00 66.02 63.58 2kwq s SER 762 CO -0.00 -0.90 0.40 0.00 0.41 0.00 0.00 173.24 173.15 2kwq s ARG 764 N -3.81 4.36 0.18 0.00 3.52 -1.26 -1.09 118.95 120.84 2kwq s ARG 764 Ca 0.04 0.91 -0.01 0.00 -0.13 0.00 0.00 55.73 56.53 2kwq s ARG 764 Cb 0.02 -3.27 -0.04 0.00 -1.56 0.00 0.00 34.95 30.10 2kwq s ARG 764 CO -0.11 0.56 0.11 0.14 -0.81 0.00 0.00 175.30 175.19 2kwq s VAL 765 N -0.93 0.04 -0.04 7.11 -7.23 0.73 -4.68 120.40 115.40 2kwq s VAL 765 Ca 0.32 -1.94 -0.02 0.00 -1.81 0.00 0.00 61.98 58.53 2kwq s VAL 765 Cb -0.21 -2.31 0.02 0.00 0.56 0.00 0.00 36.38 34.44 2kwq s VAL 765 CO 0.22 -0.17 0.09 0.54 -0.31 0.00 0.00 175.10 175.46 2kwq s VAL 766 N -4.11 -0.02 -0.22 1.32 0.11 0.71 -1.19 120.40 117.00 2kwq s VAL 766 Ca 0.33 0.09 -0.03 0.00 -2.93 0.00 0.00 61.98 59.43 2kwq s VAL 766 Cb 0.07 -0.15 -0.00 0.00 -1.53 0.00 0.00 36.38 34.77 2kwq s VAL 766 CO 0.08 0.03 -0.06 -0.89 -3.33 0.00 0.00 175.10 170.93 2kwq s THR 767 N 0.52 3.18 -0.18 5.04 2.01 -0.30 -1.45 115.64 124.45 2kwq s THR 767 Ca -0.04 -0.61 -0.29 0.00 0.31 0.00 0.00 61.69 61.06 2kwq s THR 767 Cb -0.06 -2.46 -0.01 0.00 0.01 0.00 0.00 72.50 69.99 2kwq s THR 767 CO -0.02 0.40 1.18 0.00 -0.69 0.00 0.00 174.62 175.50 2kwq n LYS 769 N 6.45 0.22 -0.08 0.00 4.76 -0.11 -1.51 118.16 127.90 2kwq n LYS 769 Ca 0.13 -0.00 -0.22 0.00 -2.87 0.00 0.00 58.31 55.35 2kwq n LYS 769 Cb 0.45 -1.50 -0.12 0.00 -1.84 0.00 0.00 35.03 32.02 2kwq n LYS 769 CO 0.00 0.00 0.00 1.15 -1.37 0.00 0.00 177.40 177.18 2kwq h THR 770 N 0.00 0.84 0.00 -0.18 2.02 -1.93 -3.42 112.91 110.24 2kwq h THR 770 Ca 0.00 -2.22 0.00 0.00 0.77 0.00 0.00 66.41 64.96 2kwq h THR 770 Cb 0.39 2.28 0.00 0.00 -1.74 0.00 0.00 68.15 69.08 2kwq h THR 770 CO 0.00 0.46 -1.62 0.00 0.37 0.00 0.00 175.52 174.72 2kwq n LYS 772 N -2.31 -1.79 -4.04 0.00 4.76 -0.57 -5.07 118.16 109.14 2kwq n LYS 772 Ca -0.02 0.31 -0.22 0.00 -2.87 0.00 0.00 58.31 55.51 2kwq n LYS 772 Cb 0.54 -3.92 -0.04 0.00 -1.84 0.00 0.00 35.03 29.77 2kwq n LYS 772 CO 0.00 0.00 0.00 1.52 -1.37 0.00 0.00 177.40 177.55 2kwq s TYR 773 N -2.78 3.02 -0.14 2.13 -0.85 -1.25 -5.00 117.35 112.47 2kwq s TYR 773 Ca 0.11 -0.18 0.01 0.00 -0.52 0.00 0.00 57.07 56.49 2kwq s TYR 773 Cb -0.05 -1.50 0.02 0.00 0.38 0.00 0.00 41.96 40.81 2kwq s TYR 773 CO 0.14 0.43 -0.15 0.99 -1.52 0.00 0.00 175.55 175.44 2kwq s THR 774 N -2.20 1.62 0.35 -3.49 2.01 -1.26 -2.61 115.64 110.06 2kwq s THR 774 Ca 0.35 -0.67 0.03 0.00 0.31 0.00 0.00 61.69 61.71 2kwq s THR 774 Cb -0.07 -1.50 -0.05 0.00 0.01 0.00 0.00 72.50 70.89 2kwq s THR 774 CO 0.25 0.47 0.09 -1.00 -0.69 0.00 0.00 174.62 173.73 2kwq s HIS 775 N 1.35 1.86 0.19 4.92 3.76 -0.53 -4.79 115.29 122.06 2kwq s HIS 775 Ca 0.02 -1.10 -0.07 0.00 -0.15 0.00 0.00 55.06 53.77 2kwq s HIS 775 Cb -0.13 -1.21 0.11 0.00 1.11 0.00 0.00 32.58 32.46 2kwq s HIS 775 CO -0.09 -0.13 1.62 0.74 -0.85 0.00 0.00 174.74 176.03 2kwq h PHE 776 N 2.01 1.05 -4.15 1.40 0.04 -1.84 0.20 116.94 115.66 2kwq h PHE 776 Ca -0.39 -0.22 -0.14 0.00 2.80 0.00 0.00 57.97 60.03 2kwq h PHE 776 Cb 1.26 -0.26 -0.17 0.00 2.20 0.00 0.00 35.95 38.98 2kwq h PHE 776 CO 0.91 1.00 -0.69 0.15 -0.60 0.00 0.00 178.31 179.08 2kwq s LYS 777 N -4.79 0.50 0.47 1.51 1.02 -1.26 -4.17 119.74 113.03 2kwq s LYS 777 Ca -0.11 -1.00 -0.20 0.00 0.02 0.00 0.00 55.97 54.68 2kwq s LYS 777 Cb 0.13 0.17 -0.09 0.00 -0.52 0.00 0.00 37.83 37.52 2kwq s LYS 777 CO 0.85 -0.09 0.98 -1.25 -0.92 0.00 0.00 175.35 174.93 2kwq s PRO 778 N -3.04 4.01 0.55 -1.68 0.04 -1.26 -4.93 135.00 128.70 2kwq s PRO 778 Ca -0.01 1.15 -0.21 0.00 0.04 0.00 0.00 61.00 61.97 2kwq s PRO 778 Cb 0.02 -2.14 -0.05 0.00 0.04 0.00 0.00 34.50 32.37 2kwq s PRO 778 CO -0.07 -0.22 1.25 0.15 0.04 0.00 0.00 177.00 178.15 2kwq s LYS 779 N -3.42 3.18 0.33 4.56 1.02 -1.26 -4.88 119.74 119.28 2kwq s LYS 779 Ca 0.63 1.97 0.01 0.00 0.02 0.00 0.00 55.97 58.59 2kwq s LYS 779 Cb -0.11 -2.14 0.57 0.00 -0.52 0.00 0.00 37.83 35.62 2kwq s LYS 779 CO 0.20 -1.08 1.99 0.93 -0.92 0.00 0.00 175.35 176.47 2kwq h GLU 780 N 1.32 0.93 -0.34 1.68 5.08 -1.99 -0.42 114.58 120.84 2kwq h GLU 780 Ca -0.50 -0.06 -0.13 0.00 -1.00 0.00 0.00 59.36 57.67 2kwq h GLU 780 Cb 1.29 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 30.32 2kwq h GLU 780 CO 0.57 0.62 -0.30 1.79 -1.00 0.00 0.00 179.01 180.68 2kwq h THR 781 N 0.96 1.28 -0.45 1.13 1.35 -1.98 -0.19 112.91 115.01 2kwq h THR 781 Ca 0.27 -1.44 -0.10 0.00 -0.55 0.00 0.00 66.41 64.59 2kwq h THR 781 Cb -0.07 1.34 -0.02 0.00 -1.73 0.00 0.00 68.15 67.68 2kwq h THR 781 CO -0.07 0.47 -0.11 0.00 -0.25 0.00 0.00 175.52 175.57 2kwq h VAL 783 N 0.74 1.26 -0.13 0.00 2.07 -0.97 -0.94 116.25 118.29 2kwq h VAL 783 Ca 0.12 -0.89 -0.18 0.00 0.82 0.00 0.00 66.70 66.57 2kwq h VAL 783 Cb 0.60 1.50 -0.00 0.00 -1.52 0.00 0.00 31.29 31.87 2kwq h VAL 783 CO 0.04 0.27 -0.68 0.28 0.02 0.00 0.00 177.57 177.49 2kwq h SER 784 N 0.05 0.61 0.91 0.57 0.02 -0.91 -2.61 113.55 112.19 2kwq h SER 784 Ca 0.05 -0.38 0.00 0.00 -0.84 0.00 0.00 61.79 60.62 2kwq h SER 784 Cb 0.40 -0.18 0.00 0.00 0.14 0.00 0.00 62.40 62.76 2kwq h SER 784 CO 0.01 1.12 0.00 -0.62 -1.14 0.00 0.00 176.83 176.20 2kwq n GLU 785 N -3.89 0.02 -3.11 3.45 1.02 0.12 -4.96 120.64 113.29 2kwq n GLU 785 Ca -0.04 0.08 -0.13 0.00 -0.02 0.00 0.00 57.16 57.04 2kwq n GLU 785 Cb 0.68 -1.52 0.04 0.00 -0.02 0.00 0.00 31.44 30.62 2kwq n GLU 785 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 2kwq n ASN 786 N -1.55 -4.46 -4.70 1.62 2.85 -0.72 -5.01 115.26 103.28 2kwq n ASN 786 Ca 0.06 -0.30 -0.35 0.00 -0.11 0.00 0.00 54.58 53.88 2kwq n ASN 786 Cb 0.30 -3.04 0.10 0.00 1.24 0.00 0.00 39.78 38.39 2kwq n ASN 786 CO 0.00 0.00 0.00 1.41 -2.11 0.00 0.00 177.26 176.56 2kwq n HIS 787 N -3.91 1.53 -2.90 1.20 8.25 -0.44 -5.00 115.22 113.95 2kwq n HIS 787 Ca 0.00 0.41 -0.41 0.00 -0.26 0.00 0.00 57.72 57.47 2kwq n HIS 787 Cb 0.53 -2.18 -0.04 0.00 1.12 0.00 0.00 29.99 29.42 2kwq n HIS 787 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 2kwq s ASP 788 N -1.74 7.00 0.05 0.41 1.01 -1.26 -4.91 116.67 117.23 2kwq s ASP 788 Ca 0.78 1.23 0.04 0.00 0.71 0.00 0.00 52.55 55.30 2kwq s ASP 788 Cb -0.34 -2.46 -0.03 0.00 1.01 0.00 0.00 42.92 41.11 2kwq s ASP 788 CO 0.46 -0.33 -0.12 0.72 0.21 0.00 0.00 175.17 176.12 2kwq s PHE 789 N 1.76 1.00 -0.12 4.23 -0.12 -1.26 -0.94 117.98 122.52 2kwq s PHE 789 Ca 0.39 -0.45 -0.02 0.00 -0.05 0.00 0.00 56.93 56.81 2kwq s PHE 789 Cb -0.17 -0.58 -0.03 0.00 -0.63 0.00 0.00 43.02 41.62 2kwq s PHE 789 CO 0.15 0.00 -0.06 -1.01 -0.05 0.00 0.00 175.22 174.25 2kwq s HIS 790 N -1.21 2.96 0.21 3.49 3.76 -0.38 -4.96 115.29 119.16 2kwq s HIS 790 Ca -0.04 -0.26 -0.10 0.00 -0.15 0.00 0.00 55.06 54.51 2kwq s HIS 790 Cb -0.09 -1.87 -0.07 0.00 1.11 0.00 0.00 32.58 31.66 2kwq s HIS 790 CO 0.01 0.05 0.52 -1.58 -0.85 0.00 0.00 174.74 172.89 2kwq s TRP 791 N 0.01 3.45 0.11 1.40 0.52 -1.26 -1.15 118.94 122.02 2kwq s TRP 791 Ca -0.00 0.85 -0.12 0.00 0.02 0.00 0.00 56.10 56.84 2kwq s TRP 791 Cb -0.14 -2.24 0.04 0.00 -1.15 0.00 0.00 33.47 29.99 2kwq s TRP 791 CO 0.03 0.31 0.59 -2.39 0.02 0.00 0.00 176.95 175.51 2kwq n HIS 792 N 0.02 -1.04 -4.21 -1.98 1.44 -0.33 -4.99 115.22 104.13 2kwq n HIS 792 Ca -0.01 -0.74 -0.24 0.00 -2.01 0.00 0.00 57.72 54.72 2kwq n HIS 792 Cb 0.52 0.36 -0.06 0.00 0.12 0.00 0.00 29.99 30.93 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 -2.40 4.93 0.00 4.39 -0.87 -1.26 -0.19 114.94 119.54 2kwq s ASN 793 Ca 0.13 -0.43 0.00 0.00 -1.57 0.00 0.00 52.86 50.99 2kwq s ASN 793 Cb -0.02 -1.08 0.00 0.00 -0.02 0.00 0.00 41.25 40.13 2kwq s ASN 793 CO 0.03 0.02 0.00 0.61 -2.57 0.00 0.00 177.10 175.19 2kwq n GLY 794 N -0.70 3.06 2.89 0.66 0.00 -0.25 -4.87 105.19 105.98 2kwq n GLY 794 Ca -0.08 -0.55 -0.14 0.00 0.00 0.00 0.00 46.02 45.25 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 -1.68 0.15 -0.08 1.61 0.11 -1.26 -1.29 120.40 117.96 2kwq s VAL 795 Ca 0.00 -0.05 -0.10 0.00 -2.93 0.00 0.00 61.98 58.90 2kwq s VAL 795 Cb 0.00 -0.15 -0.05 0.00 -1.53 0.00 0.00 36.38 34.65 2kwq s VAL 795 CO 0.00 0.06 0.25 -1.59 -3.33 0.00 0.00 175.10 170.49 2kwq s LYS 796 N 0.15 3.66 -0.08 1.54 -2.85 -1.08 -4.58 119.74 116.50 2kwq s LYS 796 Ca -0.01 0.08 0.01 0.00 -1.00 0.00 0.00 55.97 55.05 2kwq s LYS 796 Cb -0.03 -3.21 -0.03 0.00 -2.06 0.00 0.00 37.83 32.50 2kwq s LYS 796 CO -0.00 0.72 -0.09 1.03 0.10 0.00 0.00 175.35 177.11 2kwq s ARG 797 N -0.97 2.88 -0.02 1.78 1.81 0.38 -3.39 118.95 121.41 2kwq s ARG 797 Ca 0.18 -0.59 -0.02 0.00 -1.72 0.00 0.00 55.73 53.58 2kwq s ARG 797 Cb -0.14 -2.59 -0.04 0.00 -0.45 0.00 0.00 34.95 31.73 2kwq s ARG 797 CO 0.07 0.56 0.12 -0.06 -0.68 0.00 0.00 175.30 175.32 2kwq s PHE 798 N -0.53 3.41 0.06 -0.53 0.08 -1.25 -1.45 117.98 117.78 2kwq s PHE 798 Ca 0.08 0.30 0.02 0.00 0.12 0.00 0.00 56.93 57.44 2kwq s PHE 798 Cb -0.12 -1.79 -0.03 0.00 -0.57 0.00 0.00 43.02 40.51 2kwq s PHE 798 CO 0.02 0.60 -0.07 -0.06 -0.10 0.00 0.00 175.22 175.61 2kwq s PHE 799 N -1.22 0.74 0.00 0.36 0.08 -0.19 -0.70 117.98 117.06 2kwq s PHE 799 Ca 0.24 -0.63 0.02 0.00 0.12 0.00 0.00 56.93 56.68 2kwq s PHE 799 Cb -0.12 -0.44 -0.01 0.00 -0.57 0.00 0.00 43.02 41.88 2kwq s PHE 799 CO 0.15 -0.11 -0.08 0.21 -0.10 0.00 0.00 175.22 175.29 2kwq s LYS 800 N -2.30 0.59 0.03 0.44 2.20 -0.44 -2.19 119.74 118.07 2kwq s LYS 800 Ca -0.03 -0.33 -0.01 0.00 -0.36 0.00 0.00 55.97 55.24 2kwq s LYS 800 Cb -0.05 -0.55 -0.04 0.00 -1.51 0.00 0.00 37.83 35.68 2kwq s LYS 800 CO -0.01 0.15 0.19 0.00 -0.36 0.00 0.00 175.35 175.31 2kwq h PRO 802 N 3.39 0.00 0.00 0.00 0.13 -1.89 -1.05 132.00 132.59 2kwq h PRO 802 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 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 0.72 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.49 2kwq n GLY 804 N 0.96 0.51 3.74 0.00 0.00 -0.40 -5.11 105.19 104.89 2kwq n GLY 804 Ca 0.05 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.02 4.60 0.13 1.61 2.47 -1.25 -4.81 114.94 115.67 2kwq s ASN 805 Ca 0.00 2.17 0.05 0.00 0.42 0.00 0.00 52.86 55.50 2kwq s ASN 805 Cb 0.00 -2.57 -0.04 0.00 -1.45 0.00 0.00 41.25 37.19 2kwq s ASN 805 CO 0.00 -1.98 -0.12 -0.13 -3.72 0.00 0.00 177.10 171.15 2kwq s ARG 806 N -4.03 1.02 0.31 0.43 1.81 -1.26 -1.05 118.95 116.19 2kwq s ARG 806 Ca 0.70 -1.33 -0.19 0.00 -1.72 0.00 0.00 55.73 53.19 2kwq s ARG 806 Cb -0.25 -0.72 0.03 0.00 -0.45 0.00 0.00 34.95 33.56 2kwq s ARG 806 CO 0.44 0.11 0.74 -0.08 -0.68 0.00 0.00 175.30 175.83 2kwq s THR 807 N -2.76 0.00 -0.03 0.02 -1.32 -0.93 -5.00 115.64 105.63 2kwq s THR 807 Ca 0.12 -1.00 -0.03 0.00 -1.21 0.00 0.00 61.69 59.57 2kwq s THR 807 Cb -0.01 -2.29 0.01 0.00 -1.51 0.00 0.00 72.50 68.69 2kwq s THR 807 CO 0.02 0.00 0.08 -0.63 -2.21 0.00 0.00 174.62 171.87 2kwq s ILE 808 N -3.39 0.01 0.20 5.08 1.01 -1.26 -1.02 121.20 121.84 2kwq s ILE 808 Ca 0.13 -0.05 -0.17 0.00 0.00 0.00 0.00 60.65 60.55 2kwq s ILE 808 Cb -0.06 -0.13 0.02 0.00 0.01 0.00 0.00 42.46 42.30 2kwq s ILE 808 CO 0.08 -0.03 0.52 -0.55 0.00 0.00 0.00 174.94 174.96 2kwq s SER 809 N -0.06 -0.23 0.08 3.58 0.15 -0.53 -5.00 113.70 111.71 2kwq s SER 809 Ca -0.01 -0.56 0.23 0.00 0.70 0.00 0.00 55.95 56.31 2kwq s SER 809 Cb -0.01 0.58 0.07 0.00 -1.71 0.00 0.00 66.02 64.95 2kwq s SER 809 CO 0.00 -1.07 1.04 0.18 1.20 0.00 0.00 173.24 174.59 2kwq n LEU 810 N -0.35 0.63 -4.91 3.45 7.99 -1.26 -0.47 117.00 122.07 2kwq n LEU 810 Ca -0.09 0.08 -0.27 0.00 -0.01 0.00 0.00 56.01 55.73 2kwq n LEU 810 Cb 0.62 -0.10 0.03 0.00 -0.11 0.00 0.00 43.42 43.86 2kwq n LEU 810 CO 0.18 -0.02 0.55 -0.62 -1.51 0.00 0.00 177.39 175.97 2kwq s ASP 811 N -4.26 5.63 0.03 -1.43 2.15 -1.26 -4.85 116.67 112.68 2kwq s ASP 811 Ca 0.03 0.77 0.16 0.00 0.43 0.00 0.00 52.55 53.94 2kwq s ASP 811 Cb 0.13 -1.77 0.70 0.00 -0.30 0.00 0.00 42.92 41.68 2kwq s ASP 811 CO 0.79 -1.05 1.52 -2.11 -0.17 0.00 0.00 175.17 174.16 2kwq n ARG 812 N -2.59 0.03 -3.59 4.34 -4.01 -1.26 -4.65 116.66 104.92 2kwq n ARG 812 Ca 0.04 0.26 -0.02 0.00 -1.04 0.00 0.00 57.85 57.09 2kwq n ARG 812 Cb 0.57 -1.55 -0.05 0.00 -3.04 0.00 0.00 32.46 28.39 2kwq n ARG 812 CO 0.00 0.00 0.00 -1.17 -3.04 0.00 0.00 177.63 173.42 2kwq s LEU 813 N -3.20 -0.81 0.47 2.89 1.98 -1.26 -4.90 118.68 113.86 2kwq s LEU 813 Ca 0.07 1.20 -0.23 0.00 -2.89 0.00 0.00 54.13 52.28 2kwq s LEU 813 Cb 0.10 2.05 -0.07 0.00 0.66 0.00 0.00 46.19 48.92 2kwq s LEU 813 CO 0.30 -0.18 1.17 -2.16 -1.89 0.00 0.00 176.35 173.59 2kwq s PRO 814 N 2.06 3.72 0.00 0.98 0.04 -1.26 -4.96 135.00 135.57 2kwq s PRO 814 Ca -0.07 1.77 0.27 0.00 0.04 0.00 0.00 61.00 63.01 2kwq s PRO 814 Cb -0.07 -2.38 0.88 0.00 0.04 0.00 0.00 34.50 32.98 2kwq s PRO 814 CO -0.18 -0.58 1.65 0.36 0.04 0.00 0.00 177.00 178.28 2kwq n LYS 815 N -0.55 0.77 -3.45 4.56 -0.00 -1.26 -4.95 118.16 113.30 2kwq n LYS 815 Ca 0.08 -0.41 -0.28 0.00 -0.00 0.00 0.00 58.31 57.69 2kwq n LYS 815 Cb 0.48 -1.49 -0.03 0.00 -0.00 0.00 0.00 35.03 33.99 2kwq n LYS 815 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.40 175.81 2kwq s LYS 816 N -2.51 3.60 0.68 -1.58 0.00 -1.26 -5.11 119.74 113.56 2kwq s LYS 816 Ca 0.25 -0.09 -0.11 0.00 0.00 0.00 0.00 55.97 56.02 2kwq s LYS 816 Cb 0.19 -2.70 0.00 0.00 0.00 0.00 0.00 37.83 35.32 2kwq s LYS 816 CO 0.51 0.27 1.07 -1.01 0.00 0.00 0.00 175.35 176.20 2kwq s HIS 817 N -2.02 3.38 0.29 1.78 3.76 -1.26 -4.95 115.29 116.27 2kwq s HIS 817 Ca 0.42 1.15 -0.30 0.00 -0.15 0.00 0.00 55.06 56.18 2kwq s HIS 817 Cb -0.11 -2.96 -0.11 0.00 1.11 0.00 0.00 32.58 30.52 2kwq s HIS 817 CO 0.29 -1.07 1.52 0.00 -0.85 0.00 0.00 174.74 174.64 2kwq n SER 819 N 1.95 0.14 -0.10 0.00 3.41 -1.26 -2.72 113.62 115.04 2kwq n SER 819 Ca 0.06 0.18 -0.18 0.00 -0.26 0.00 0.00 58.87 58.68 2kwq n SER 819 Cb 0.39 -0.30 -0.08 0.00 -0.26 0.00 0.00 64.21 63.96 2kwq n SER 819 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 2kwq n THR 820 N -1.42 1.14 0.00 6.66 -1.04 -1.26 -4.85 114.28 113.51 2kwq n THR 820 Ca 0.08 -0.37 0.00 0.00 -2.04 0.00 0.00 64.05 61.73 2kwq n THR 820 Cb 0.32 -1.47 0.00 0.00 -1.82 0.00 0.00 70.33 67.36 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 1.48 0.94 0.00 0.00 0.00 -1.10 -5.02 105.19 101.49 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 -3.68 0.99 -0.00 -1.26 -4.49 117.00 108.56 2kwq n LEU 823 Ca 0.00 0.00 -0.30 0.00 -0.00 0.00 0.00 56.01 55.71 2kwq n LEU 823 Cb 0.00 0.00 -0.14 0.00 -0.00 0.00 0.00 43.42 43.28 2kwq n LEU 823 CO 0.00 -0.37 -0.31 0.12 -0.00 0.00 0.00 177.39 176.83 2kwq s PHE 824 N 0.11 1.56 -0.06 1.47 5.36 -1.26 -1.33 117.98 123.83 2kwq s PHE 824 Ca 0.00 -1.82 0.21 0.00 -0.96 0.00 0.00 56.93 54.36 2kwq s PHE 824 Cb 0.00 -1.61 0.37 0.00 -0.34 0.00 0.00 43.02 41.44 2kwq s PHE 824 CO 0.00 -0.85 1.15 1.63 -1.46 0.00 0.00 175.22 175.69 2kwq n LYS 825 N 4.49 0.34 -1.79 10.12 4.76 -1.26 -5.10 118.16 129.71 2kwq n LYS 825 Ca 0.02 -2.05 -0.41 0.00 -2.87 0.00 0.00 58.31 53.00 2kwq n LYS 825 Cb 0.40 -0.16 0.00 0.00 -1.84 0.00 0.00 35.03 33.43 2kwq n LYS 825 CO 0.00 0.00 0.00 -1.58 -1.37 0.00 0.00 177.40 174.45 2kwq s TRP 826 N -0.61 2.53 -0.05 2.13 0.52 -1.26 -4.33 118.94 117.86 2kwq s TRP 826 Ca 0.26 1.19 0.03 0.00 0.02 0.00 0.00 56.10 57.60 2kwq s TRP 826 Cb 0.32 -4.01 0.01 0.00 -1.15 0.00 0.00 33.47 28.63 2kwq s TRP 826 CO -0.12 -3.03 -0.14 -2.00 0.02 0.00 0.00 176.95 171.68 2kwq s GLU 827 N -2.21 1.72 0.12 4.98 2.12 -0.10 -4.96 118.70 120.37 2kwq s GLU 827 Ca 0.55 -0.50 -0.31 0.00 0.36 0.00 0.00 54.97 55.08 2kwq s GLU 827 Cb -0.46 -1.45 -0.08 0.00 0.26 0.00 0.00 34.13 32.40 2kwq s GLU 827 CO 0.62 0.12 1.46 0.50 -0.54 0.00 0.00 175.26 177.42 2kwq s ARG 828 N 0.36 4.28 0.31 4.30 3.52 -1.26 -1.33 118.95 129.14 2kwq s ARG 828 Ca -0.10 2.17 0.03 0.00 -0.13 0.00 0.00 55.73 57.71 2kwq s ARG 828 Cb -0.13 -3.26 -0.06 0.00 -1.56 0.00 0.00 34.95 29.94 2kwq s ARG 828 CO 0.03 -0.52 0.08 0.14 -0.81 0.00 0.00 175.30 174.22 2kwq s VAL 829 N 1.30 0.92 0.22 7.11 -7.23 0.13 -4.93 120.40 117.92 2kwq s VAL 829 Ca 0.67 -2.00 0.05 0.00 -1.81 0.00 0.00 61.98 58.89 2kwq s VAL 829 Cb -0.39 -2.70 -0.03 0.00 0.56 0.00 0.00 36.38 33.82 2kwq s VAL 829 CO 0.30 0.00 0.29 -0.83 -0.31 0.00 0.00 175.10 174.55 2kwq s GLY 830 N -3.44 1.37 -0.20 2.32 0.00 -1.26 -3.77 107.32 102.34 2kwq s GLY 830 Ca 0.36 -1.25 -0.21 0.00 0.00 0.00 0.00 44.72 43.61 2kwq s GLY 830 CO 0.15 -1.27 0.59 -0.29 0.00 0.00 0.00 173.10 172.28 2kwq s MET 831 N -3.77 0.73 0.00 2.90 1.75 0.26 -4.99 119.30 116.17 2kwq s MET 831 Ca 0.34 0.75 0.00 0.00 -1.25 0.00 0.00 55.69 55.52 2kwq s MET 831 Cb -0.09 0.35 0.00 0.00 2.84 0.00 0.00 34.83 37.93 2kwq s MET 831 CO 0.27 -0.11 0.00 1.47 -0.65 0.00 0.00 175.02 176.01 2kwq n LEU 832 N 2.56 0.00 0.00 4.11 -0.00 -1.26 -4.30 117.00 118.11 2kwq n LEU 832 Ca -0.14 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.87 2kwq n LEU 832 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.98 2kwq n LEU 832 CO 0.09 0.00 0.01 2.29 -0.00 0.00 0.00 177.39 179.77 2kwq n LYS 833 N -0.02 1.24 0.00 1.47 2.85 -1.26 -4.86 118.16 117.58 2kwq n LYS 833 Ca 0.00 -0.01 0.08 0.00 -1.05 0.00 0.00 58.31 57.33 2kwq n LYS 833 Cb 0.00 -0.17 0.39 0.00 -0.65 0.00 0.00 35.03 34.60 2kwq n LYS 833 CO 0.00 0.00 0.00 -0.85 -0.05 0.00 0.00 177.40 176.50 2kwq n GLU 834 N -0.18 0.14 0.20 -1.58 0.00 -1.26 -1.16 120.64 116.81 2kwq n GLU 834 Ca 0.00 0.16 0.14 0.00 0.00 0.00 0.00 57.16 57.47 2kwq n GLU 834 Cb 0.03 -1.50 0.51 0.00 0.00 0.00 0.00 31.44 30.47 2kwq n GLU 834 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.13 178.00 2kwq h LYS 835 N 0.00 0.00 0.00 3.44 1.57 -1.87 -3.37 116.57 116.34 2kwq h LYS 835 Ca 0.00 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 2kwq h LYS 835 Cb 0.21 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.51 2kwq h LYS 835 CO 0.00 0.00 -1.07 2.41 -0.57 0.00 0.00 179.45 180.22 2kwq n THR 836 N -2.75 0.06 -2.34 -0.16 -1.04 -0.74 -1.51 114.28 105.82 2kwq n THR 836 Ca 0.02 -0.02 -0.04 0.00 -2.04 0.00 0.00 64.05 61.97 2kwq n THR 836 Cb 0.34 -1.29 0.01 0.00 -1.82 0.00 0.00 70.33 67.56 2kwq n THR 836 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 2kwq n GLY 837 N 3.05 -1.38 3.72 3.41 0.00 -0.31 -4.96 105.19 108.72 2kwq n GLY 837 Ca -0.02 0.69 -0.40 0.00 0.00 0.00 0.00 46.02 46.29 2kwq n GLY 837 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2kwq n PRO 838 N -0.28 1.98 0.07 1.61 -0.02 -1.26 -4.96 135.00 132.13 2kwq n PRO 838 Ca 0.07 0.71 0.11 0.00 -2.02 0.00 0.00 63.50 62.37 2kwq n PRO 838 Cb 0.26 -2.46 -0.04 0.00 -0.02 0.00 0.00 33.50 31.24 2kwq n PRO 838 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 2kwq n LYS 839 N -0.11 0.60 -2.90 -0.52 4.01 -1.26 -4.97 118.16 113.01 2kwq n LYS 839 Ca 0.07 0.03 -0.25 0.00 -0.51 0.00 0.00 58.31 57.65 2kwq n LYS 839 Cb 0.41 -1.74 0.00 0.00 -0.51 0.00 0.00 35.03 33.19 2kwq n LYS 839 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 2kwq s LEU 840 N -5.05 3.70 0.94 -0.35 1.43 -1.26 -5.12 118.68 112.96 2kwq s LEU 840 Ca -0.02 0.64 -0.13 0.00 -1.03 0.00 0.00 54.13 53.58 2kwq s LEU 840 Cb 0.11 -3.54 0.20 0.00 0.03 0.00 0.00 46.19 43.00 2kwq s LEU 840 CO 0.82 -0.57 1.28 -0.83 0.23 0.00 0.00 176.35 177.28 2kwq s GLY 841 N -4.13 1.80 0.00 -3.19 0.00 -1.26 -5.24 107.32 95.30 2kwq s GLY 841 Ca 0.46 -1.39 0.00 0.00 0.00 0.00 0.00 44.72 43.79 2kwq s GLY 841 CO 0.41 -0.62 0.00 0.61 0.00 0.00 0.00 173.10 173.50