#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hw2 s ILE 773 N 0.00 4.24 0.02 12.58 1.10 -1.26 -3.43 121.20 134.45 3hw2 s ILE 773 Ca 0.00 0.69 0.00 0.00 -0.51 0.00 0.00 60.65 60.83 3hw2 s ILE 773 Cb 0.00 -3.71 0.00 0.00 0.15 0.00 0.00 42.46 38.90 3hw2 s ILE 773 CO 0.00 -0.93 0.00 0.41 -2.11 0.00 0.00 174.94 172.31 3hw2 n THR 774 N -2.83 0.25 -3.90 4.00 -1.04 -1.07 -4.89 114.28 104.80 3hw2 n THR 774 Ca 0.06 0.08 -0.10 0.00 -2.04 0.00 0.00 64.05 62.05 3hw2 n THR 774 Cb 0.55 -1.07 -0.10 0.00 -1.82 0.00 0.00 70.33 67.90 3hw2 n THR 774 CO 0.00 0.00 0.00 -0.75 -0.64 0.00 0.00 175.07 173.68 3hw2 s LYS 775 N -1.21 0.53 0.35 -2.82 2.20 -1.11 -5.03 119.74 112.64 3hw2 s LYS 775 Ca 0.00 -0.56 0.08 0.00 -0.36 0.00 0.00 55.97 55.12 3hw2 s LYS 775 Cb 0.00 0.21 -0.03 0.00 -1.51 0.00 0.00 37.83 36.50 3hw2 s LYS 775 CO 0.00 -0.13 0.28 -1.83 -0.36 0.00 0.00 175.35 173.31 3hw2 s GLU 776 N -1.94 1.81 0.00 4.03 -1.05 -1.26 -0.30 118.70 119.99 3hw2 s GLU 776 Ca -0.10 -2.06 0.00 0.00 -0.15 0.00 0.00 54.97 52.65 3hw2 s GLU 776 Cb -0.05 0.27 0.00 0.00 -0.44 0.00 0.00 34.13 33.92 3hw2 s GLU 776 CO -0.01 -0.66 0.00 0.41 0.95 0.00 0.00 175.26 175.95 3hw2 n GLY 777 N -0.67 1.26 3.84 -3.83 0.00 -0.93 -4.98 105.19 99.89 3hw2 n GLY 777 Ca 0.07 -1.98 -0.35 0.00 0.00 0.00 0.00 46.02 43.76 3hw2 n GLY 777 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 3hw2 s MET 778 N -1.12 3.99 0.21 1.61 1.75 -1.26 -1.89 119.30 122.59 3hw2 s MET 778 Ca 0.00 0.52 -0.09 0.00 -1.25 0.00 0.00 55.69 54.86 3hw2 s MET 778 Cb 0.00 -2.89 -0.01 0.00 2.84 0.00 0.00 34.83 34.76 3hw2 s MET 778 CO 0.00 0.45 0.34 -0.51 -0.65 0.00 0.00 175.02 174.65 3hw2 s LEU 779 N -2.05 0.70 -0.16 4.11 1.43 -0.92 -4.83 118.68 116.96 3hw2 s LEU 779 Ca 0.39 -1.01 0.01 0.00 -1.03 0.00 0.00 54.13 52.50 3hw2 s LEU 779 Cb -0.15 1.29 0.01 0.00 0.03 0.00 0.00 46.19 47.37 3hw2 s LEU 779 CO 0.19 -1.00 -0.18 -1.00 0.23 0.00 0.00 176.35 174.60 3hw2 s HIS 780 N -4.03 2.75 -0.11 0.29 3.76 -0.70 -1.49 115.29 115.76 3hw2 s HIS 780 Ca 0.24 -1.24 -0.01 0.00 -0.15 0.00 0.00 55.06 53.91 3hw2 s HIS 780 Cb 0.02 -1.88 -0.03 0.00 1.11 0.00 0.00 32.58 31.81 3hw2 s HIS 780 CO 0.07 -0.58 -0.07 1.52 -0.85 0.00 0.00 174.74 174.83 3hw2 s TYR 781 N 0.92 2.94 -0.09 1.40 -0.85 0.16 -0.19 117.35 121.63 3hw2 s TYR 781 Ca -0.04 -0.22 -0.19 0.00 -0.52 0.00 0.00 57.07 56.10 3hw2 s TYR 781 Cb -0.15 -1.82 -0.28 0.00 0.38 0.00 0.00 41.96 40.09 3hw2 s TYR 781 CO -0.03 0.10 0.68 -0.22 -1.52 0.00 0.00 175.55 174.56 3hw2 h LYS 782 N 6.03 0.24 -0.65 -3.49 3.64 -1.76 -1.35 116.57 119.23 3hw2 h LYS 782 Ca -0.38 -0.42 0.17 0.00 -1.27 0.00 0.00 60.65 58.75 3hw2 h LYS 782 Cb 1.19 0.16 -0.12 0.00 -0.41 0.00 0.00 32.23 33.04 3hw2 h LYS 782 CO 0.57 1.20 -0.03 0.00 -2.27 0.00 0.00 179.45 178.91 3hw2 n ALA 783 N -2.86 0.29 -3.55 5.00 0.00 -1.25 -2.58 120.51 115.56 3hw2 n ALA 783 Ca -0.20 0.70 -0.41 0.00 0.00 0.00 0.00 53.44 53.53 3hw2 n ALA 783 Cb 0.84 -0.49 -0.08 0.00 0.00 0.00 0.00 19.45 19.72 3hw2 n ALA 783 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 3hw2 s GLY 784 N -4.12 2.05 0.00 0.00 0.00 -1.26 -4.18 107.32 99.81 3hw2 s GLY 784 Ca -0.09 -2.55 0.00 0.00 0.00 0.00 0.00 44.72 42.08 3hw2 s GLY 784 CO 0.51 1.11 0.00 -0.37 0.00 0.00 0.00 173.10 174.35 3hw2 n THR 785 N 4.89 0.00 -4.61 0.90 5.66 -1.06 -4.28 114.28 115.78 3hw2 n THR 785 Ca -0.08 0.00 -0.33 0.00 -3.05 0.00 0.00 64.05 60.59 3hw2 n THR 785 Cb 0.41 0.00 -0.16 0.00 -1.55 0.00 0.00 70.33 69.03 3hw2 n THR 785 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 3hw2 s SER 786 N 1.11 3.53 0.00 1.09 1.04 -1.26 -4.23 113.70 114.98 3hw2 s SER 786 Ca 0.00 -0.50 0.00 0.00 0.48 0.00 0.00 55.95 55.93 3hw2 s SER 786 Cb 0.00 -1.53 0.00 0.00 0.10 0.00 0.00 66.02 64.59 3hw2 s SER 786 CO 0.00 0.09 0.00 0.00 0.98 0.00 0.00 173.24 174.31 3hw2 n TYR 787 N 4.00 0.00 -3.91 5.02 -0.00 -1.26 -5.08 117.16 115.94 3hw2 n TYR 787 Ca -0.19 0.00 -0.03 0.00 -0.00 0.00 0.00 57.90 57.68 3hw2 n TYR 787 Cb 0.52 0.00 -0.01 0.00 -0.00 0.00 0.00 39.34 39.85 3hw2 n TYR 787 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.86 178.14 3hw2 n LEU 788 N 0.00 0.00 -3.95 2.98 4.77 -1.26 -4.98 117.00 114.56 3hw2 n LEU 788 Ca 0.00 -0.54 -0.28 0.00 -0.03 0.00 0.00 56.01 55.16 3hw2 n LEU 788 Cb 0.00 0.35 -0.02 0.00 -2.33 0.00 0.00 43.42 41.43 3hw2 n LEU 788 CO 0.00 -0.10 -0.23 0.61 -1.33 0.00 0.00 177.39 176.34 3hw2 n GLY 789 N -0.11 -0.36 7.00 -0.72 0.00 -1.26 -3.39 105.19 106.35 3hw2 n GLY 789 Ca 0.01 0.21 0.00 0.00 0.00 0.00 0.00 46.02 46.24 3hw2 n GLY 789 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3hw2 n LYS 790 N -4.42 0.00 -3.27 1.61 5.02 -1.26 -4.99 118.16 110.85 3hw2 n LYS 790 Ca -0.27 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.02 3hw2 n LYS 790 Cb 0.67 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.68 3hw2 n LYS 790 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 3hw2 n GLU 791 N 7.92 -2.41 -3.04 1.97 0.28 -1.22 -4.19 120.64 119.95 3hw2 n GLU 791 Ca 0.00 0.00 -0.23 0.00 -0.16 0.00 0.00 57.16 56.77 3hw2 n GLU 791 Cb 0.00 0.00 0.01 0.00 1.43 0.00 0.00 31.44 32.88 3hw2 n GLU 791 CO 0.00 0.00 0.00 -1.01 -0.16 0.00 0.00 177.13 175.96 3hw2 s HIS 792 N -2.43 3.24 -0.34 -1.84 3.76 -1.26 -5.02 115.29 111.40 3hw2 s HIS 792 Ca 0.00 0.22 -0.06 0.00 -0.15 0.00 0.00 55.06 55.07 3hw2 s HIS 792 Cb 0.00 -2.27 0.04 0.00 1.11 0.00 0.00 32.58 31.47 3hw2 s HIS 792 CO 0.00 -0.30 0.09 -1.58 -0.85 0.00 0.00 174.74 172.10 3hw2 s TRP 793 N -2.52 3.27 0.08 1.40 0.52 -1.26 -4.50 118.94 115.93 3hw2 s TRP 793 Ca 0.47 -1.53 0.01 0.00 0.02 0.00 0.00 56.10 55.08 3hw2 s TRP 793 Cb -0.10 -2.29 -0.04 0.00 -1.15 0.00 0.00 33.47 29.89 3hw2 s TRP 793 CO 0.37 -0.75 0.19 0.21 0.02 0.00 0.00 176.95 176.99 3hw2 s LYS 794 N 1.37 3.28 0.17 4.98 2.20 -0.51 -4.88 119.74 126.35 3hw2 s LYS 794 Ca -0.02 -0.54 -0.30 0.00 -0.36 0.00 0.00 55.97 54.75 3hw2 s LYS 794 Cb -0.20 -2.94 -0.07 0.00 -1.51 0.00 0.00 37.83 33.11 3hw2 s LYS 794 CO 0.02 0.58 0.95 0.95 -0.36 0.00 0.00 175.35 177.49 3hw2 s THR 795 N -1.53 4.30 0.26 3.43 -4.23 -1.26 0.36 115.64 116.97 3hw2 s THR 795 Ca 0.33 2.07 0.01 0.00 -1.18 0.00 0.00 61.69 62.92 3hw2 s THR 795 Cb -0.12 -4.32 -0.05 0.00 1.34 0.00 0.00 72.50 69.35 3hw2 s THR 795 CO 0.26 0.40 0.11 0.00 -0.54 0.00 0.00 174.62 174.86 3hw2 s PHE 797 N -3.79 2.77 -0.02 0.00 2.19 0.22 -2.18 117.98 117.18 3hw2 s PHE 797 Ca 0.38 -0.42 0.05 0.00 0.33 0.00 0.00 56.93 57.27 3hw2 s PHE 797 Cb 0.07 -1.75 -0.01 0.00 -1.31 0.00 0.00 43.02 40.02 3hw2 s PHE 797 CO 0.14 -0.03 -0.18 0.08 1.83 0.00 0.00 175.22 177.06 3hw2 s VAL 798 N -0.12 1.43 -0.08 3.12 1.01 -0.79 0.14 120.40 125.12 3hw2 s VAL 798 Ca -0.01 -0.76 0.02 0.00 0.00 0.00 0.00 61.98 61.23 3hw2 s VAL 798 Cb -0.14 -1.20 0.02 0.00 0.00 0.00 0.00 36.38 35.06 3hw2 s VAL 798 CO 0.03 0.41 -0.11 -0.69 0.00 0.00 0.00 175.10 174.74 3hw2 s VAL 799 N -0.30 1.13 -0.60 2.92 1.01 0.94 -2.18 120.40 123.32 3hw2 s VAL 799 Ca 0.04 -0.45 -0.11 0.00 0.00 0.00 0.00 61.98 61.46 3hw2 s VAL 799 Cb -0.08 -1.06 0.15 0.00 0.00 0.00 0.00 36.38 35.40 3hw2 s VAL 799 CO 0.00 0.36 0.51 -0.22 0.00 0.00 0.00 175.10 175.75 3hw2 s LEU 800 N 0.88 6.05 -0.13 3.92 2.96 0.59 0.33 118.68 133.28 3hw2 s LEU 800 Ca -0.10 -2.20 -0.00 0.00 -0.22 0.00 0.00 54.13 51.60 3hw2 s LEU 800 Cb -0.15 -2.10 -0.01 0.00 0.50 0.00 0.00 46.19 44.43 3hw2 s LEU 800 CO 0.01 -0.67 -0.13 -0.55 -1.32 0.00 0.00 176.35 173.69 3hw2 s SER 801 N 2.54 3.99 1.98 3.68 0.15 -0.24 -2.60 113.70 123.19 3hw2 s SER 801 Ca 0.10 -0.34 0.00 0.00 0.70 0.00 0.00 55.95 56.41 3hw2 s SER 801 Cb -0.22 -1.61 0.00 0.00 -1.71 0.00 0.00 66.02 62.48 3hw2 s SER 801 CO -0.02 0.16 0.00 -3.20 1.20 0.00 0.00 173.24 171.38 3hw2 n ASN 802 N 3.55 0.00 -0.34 5.45 5.15 -1.22 -1.18 115.26 126.67 3hw2 n ASN 802 Ca -0.18 0.00 0.09 0.00 -0.60 0.00 0.00 54.58 53.89 3hw2 n ASN 802 Cb 0.53 0.00 -0.02 0.00 -0.53 0.00 0.00 39.78 39.76 3hw2 n ASN 802 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3hw2 n GLY 803 N 0.00 -0.12 3.79 8.20 0.00 -1.26 -4.96 105.19 110.83 3hw2 n GLY 803 Ca 0.00 -0.52 -0.36 0.00 0.00 0.00 0.00 46.02 45.15 3hw2 n GLY 803 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3hw2 s ILE 804 N -2.18 4.94 -0.35 -0.61 1.01 -0.32 -2.93 121.20 120.76 3hw2 s ILE 804 Ca 0.13 -0.01 -0.13 0.00 0.00 0.00 0.00 60.65 60.65 3hw2 s ILE 804 Cb 0.14 -3.12 -0.01 0.00 0.01 0.00 0.00 42.46 39.49 3hw2 s ILE 804 CO 0.50 0.61 0.24 -0.22 0.00 0.00 0.00 174.94 176.07 3hw2 s LEU 805 N -0.97 4.58 -0.13 2.97 2.96 -0.28 -1.08 118.68 126.73 3hw2 s LEU 805 Ca 0.14 -0.57 -0.06 0.00 -0.22 0.00 0.00 54.13 53.43 3hw2 s LEU 805 Cb -0.12 -2.11 -0.04 0.00 0.50 0.00 0.00 46.19 44.42 3hw2 s LEU 805 CO 0.03 -0.28 0.07 -0.31 -1.32 0.00 0.00 176.35 174.54 3hw2 s TYR 806 N 1.69 3.33 -0.20 5.38 1.51 0.15 -1.42 117.35 127.79 3hw2 s TYR 806 Ca 0.05 0.25 0.01 0.00 -1.01 0.00 0.00 57.07 56.37 3hw2 s TYR 806 Cb -0.18 -1.95 0.03 0.00 -0.11 0.00 0.00 41.96 39.75 3hw2 s TYR 806 CO 0.09 0.42 -0.17 -1.14 -1.11 0.00 0.00 175.55 173.65 3hw2 s GLN 807 N -0.43 2.83 -0.06 -0.62 0.74 -0.17 -0.04 119.66 121.91 3hw2 s GLN 807 Ca 0.10 -0.94 0.00 0.00 0.05 0.00 0.00 55.36 54.57 3hw2 s GLN 807 Cb -0.12 -2.67 -0.03 0.00 1.10 0.00 0.00 33.01 31.29 3hw2 s GLN 807 CO 0.02 -0.29 -0.05 0.71 -0.55 0.00 0.00 175.29 175.13 3hw2 s TYR 808 N 1.26 3.00 0.23 1.67 2.02 0.38 -1.04 117.35 124.86 3hw2 s TYR 808 Ca 0.02 0.06 -0.10 0.00 -0.37 0.00 0.00 57.07 56.68 3hw2 s TYR 808 Cb -0.15 -1.72 0.34 0.00 -0.40 0.00 0.00 41.96 40.04 3hw2 s TYR 808 CO -0.11 0.38 1.37 -2.30 -1.57 0.00 0.00 175.55 173.32 3hw2 n PRO 809 N 2.10 -0.12 -2.78 -1.71 -0.01 -1.26 0.71 135.00 131.93 3hw2 n PRO 809 Ca -0.18 1.37 -0.07 0.00 -0.01 0.00 0.00 63.50 64.61 3hw2 n PRO 809 Cb 0.53 -2.03 -0.01 0.00 -0.01 0.00 0.00 33.50 31.97 3hw2 n PRO 809 CO 0.00 0.00 0.00 -0.40 -0.01 0.00 0.00 175.50 175.09 3hw2 n ASP 810 N -5.39 -0.82 0.08 2.55 3.85 -1.26 -4.21 116.55 111.36 3hw2 n ASP 810 Ca 0.12 -1.98 0.04 0.00 -0.71 0.00 0.00 54.79 52.26 3hw2 n ASP 810 Cb 0.41 1.49 0.22 0.00 -1.35 0.00 0.00 41.12 41.89 3hw2 n ASP 810 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.20 176.73 3hw2 n ARG 811 N -0.30 0.05 0.00 0.11 1.74 -1.26 -2.98 116.66 114.02 3hw2 n ARG 811 Ca -0.01 0.48 0.00 0.00 -0.77 0.00 0.00 57.85 57.56 3hw2 n ARG 811 Cb 0.31 -1.85 0.00 0.00 -1.02 0.00 0.00 32.46 29.91 3hw2 n ARG 811 CO 0.00 0.00 0.00 0.25 -1.52 0.00 0.00 177.63 176.36 3hw2 n THR 812 N -1.75 0.00 -2.08 0.55 -2.24 -1.26 -5.01 114.28 102.49 3hw2 n THR 812 Ca -0.01 0.00 -0.32 0.00 -2.27 0.00 0.00 64.05 61.45 3hw2 n THR 812 Cb 0.18 1.30 -0.04 0.00 -2.10 0.00 0.00 70.33 69.67 3hw2 n THR 812 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3hw2 s ASP 813 N 0.00 5.27 0.52 3.42 -1.08 -1.16 -4.83 116.67 118.81 3hw2 s ASP 813 Ca 0.00 -0.28 0.35 0.00 -0.52 0.00 0.00 52.55 52.10 3hw2 s ASP 813 Cb 0.00 -2.55 1.75 0.00 -1.46 0.00 0.00 42.92 40.67 3hw2 s ASP 813 CO 0.00 -2.52 2.06 0.58 0.52 0.00 0.00 175.17 175.81 3hw2 h VAL 814 N 7.05 0.00 -3.57 1.11 2.07 -1.95 -3.41 116.25 117.56 3hw2 h VAL 814 Ca -0.06 -0.16 -0.59 0.00 0.82 0.00 0.00 66.70 66.71 3hw2 h VAL 814 Cb 1.07 1.03 -0.09 0.00 -1.52 0.00 0.00 31.29 31.77 3hw2 h VAL 814 CO 1.22 0.00 0.62 0.27 0.02 0.00 0.00 177.57 179.70 3hw2 s ILE 815 N -3.81 4.52 -0.26 4.57 -4.36 -1.26 -4.99 121.20 115.60 3hw2 s ILE 815 Ca -0.02 1.04 -0.29 0.00 -0.26 0.00 0.00 60.65 61.12 3hw2 s ILE 815 Cb 0.10 -4.39 -0.01 0.00 1.25 0.00 0.00 42.46 39.42 3hw2 s ILE 815 CO 0.40 -0.67 1.35 -2.16 0.24 0.00 0.00 174.94 174.09 3hw2 s PRO 816 N 3.64 3.96 0.60 0.37 0.04 -1.26 -4.62 135.00 137.73 3hw2 s PRO 816 Ca 0.38 1.40 0.28 0.00 0.04 0.00 0.00 61.00 63.11 3hw2 s PRO 816 Cb -0.11 -3.88 1.19 0.00 0.04 0.00 0.00 34.50 31.74 3hw2 s PRO 816 CO 0.22 -1.06 1.58 1.25 0.04 0.00 0.00 177.00 179.03 3hw2 h LEU 817 N 10.77 0.00 -7.00 -3.56 5.85 -1.44 -3.42 115.31 116.51 3hw2 h LEU 817 Ca -0.27 0.00 0.17 0.00 0.84 0.00 0.00 57.88 58.61 3hw2 h LEU 817 Cb 1.11 0.00 -0.28 0.00 0.37 0.00 0.00 40.66 41.86 3hw2 h LEU 817 CO 1.02 0.00 0.78 -0.22 -0.34 0.00 0.00 178.44 179.67 3hw2 s LEU 818 N -6.87 -0.17 0.03 2.25 2.96 -1.20 -5.03 118.68 110.64 3hw2 s LEU 818 Ca -0.03 0.24 0.01 0.00 -0.22 0.00 0.00 54.13 54.13 3hw2 s LEU 818 Cb 0.15 1.38 -0.02 0.00 0.50 0.00 0.00 46.19 48.19 3hw2 s LEU 818 CO 0.50 -0.12 -0.05 -0.94 -1.32 0.00 0.00 176.35 174.42 3hw2 s SER 819 N -0.65 0.57 0.00 3.68 1.04 -1.26 -1.00 113.70 116.09 3hw2 s SER 819 Ca 0.05 -0.45 -0.02 0.00 0.48 0.00 0.00 55.95 56.01 3hw2 s SER 819 Cb -0.02 0.05 -0.01 0.00 0.10 0.00 0.00 66.02 66.14 3hw2 s SER 819 CO -0.07 -0.20 0.03 0.68 0.98 0.00 0.00 173.24 174.66 3hw2 s VAL 820 N -1.20 0.06 -0.62 5.02 -7.23 -0.50 -5.00 120.40 110.93 3hw2 s VAL 820 Ca -0.10 -0.52 -0.21 0.00 -1.81 0.00 0.00 61.98 59.34 3hw2 s VAL 820 Cb -0.09 -0.22 0.09 0.00 0.56 0.00 0.00 36.38 36.72 3hw2 s VAL 820 CO -0.00 -0.29 0.82 0.21 -0.31 0.00 0.00 175.10 175.53 3hw2 s ASN 821 N -0.88 6.18 0.27 4.85 2.47 -1.26 -1.12 114.94 125.45 3hw2 s ASN 821 Ca -0.10 -1.21 -0.00 0.00 0.42 0.00 0.00 52.86 51.97 3hw2 s ASN 821 Cb -0.06 -2.36 0.53 0.00 -1.45 0.00 0.00 41.25 37.92 3hw2 s ASN 821 CO -0.00 -1.26 1.80 0.24 -3.72 0.00 0.00 177.10 174.16 3hw2 h MET 822 N 9.36 0.78 -0.16 0.43 2.86 -1.85 -2.67 114.93 123.69 3hw2 h MET 822 Ca -0.29 -0.05 0.03 0.00 -2.06 0.00 0.00 59.70 57.33 3hw2 h MET 822 Cb 1.08 -0.18 -0.01 0.00 0.06 0.00 0.00 31.60 32.55 3hw2 h MET 822 CO 1.14 0.52 0.11 0.78 1.06 0.00 0.00 176.91 180.52 3hw2 h GLY 823 N 0.81 0.09 0.00 8.32 0.00 -1.72 -3.38 103.07 107.18 3hw2 h GLY 823 Ca 0.47 -0.03 0.00 0.00 0.00 0.00 0.00 47.33 47.78 3hw2 h GLY 823 CO -0.30 0.03 0.00 0.61 0.00 0.00 0.00 176.54 176.87 3hw2 n GLY 824 N -1.55 6.22 0.43 4.60 0.00 -1.00 -4.01 105.19 109.87 3hw2 n GLY 824 Ca 0.00 -1.96 0.24 0.00 0.00 0.00 0.00 46.02 44.31 3hw2 n GLY 824 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 3hw2 h GLU 825 N 0.00 0.00 0.00 1.61 4.11 -1.90 -2.54 114.58 115.86 3hw2 h GLU 825 Ca 0.00 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.40 3hw2 h GLU 825 Cb 0.00 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.25 3hw2 h GLU 825 CO 0.00 0.00 -0.14 1.96 0.07 0.00 0.00 179.01 180.90 3hw2 h GLN 826 N 0.00 0.00 -6.69 1.06 1.08 -1.93 -3.44 115.11 105.19 3hw2 h GLN 826 Ca 0.31 0.00 -0.68 0.00 -1.45 0.00 0.00 58.65 56.83 3hw2 h GLN 826 Cb 1.46 0.00 -0.22 0.00 -0.05 0.00 0.00 27.48 28.68 3hw2 h GLN 826 CO -0.00 0.14 -0.82 0.00 -0.95 0.00 0.00 178.83 177.20 3hw2 n GLY 828 N 1.26 4.89 0.00 0.00 0.00 0.25 -4.80 105.19 106.80 3hw2 n GLY 828 Ca -0.16 -1.15 0.00 0.00 0.00 0.00 0.00 46.02 44.70 3hw2 n GLY 828 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hw2 n GLY 829 N -1.39 -0.58 3.15 -0.02 0.00 -1.24 -4.83 105.19 100.29 3hw2 n GLY 829 Ca 0.16 -2.20 -0.16 0.00 0.00 0.00 0.00 46.02 43.82 3hw2 n GLY 829 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hw2 s ARG 831 N -1.94 0.43 0.02 0.00 1.70 -1.08 -5.00 118.95 113.09 3hw2 s ARG 831 Ca -0.02 -0.75 -0.30 0.00 -0.47 0.00 0.00 55.73 54.19 3hw2 s ARG 831 Cb -0.08 -0.02 -0.05 0.00 -0.57 0.00 0.00 34.95 34.22 3hw2 s ARG 831 CO 0.01 -0.02 1.30 1.03 -1.08 0.00 0.00 175.30 176.54 3hw2 s ARG 832 N -1.85 4.35 0.59 3.89 0.52 -1.26 -1.39 118.95 123.79 3hw2 s ARG 832 Ca -0.11 1.87 -0.14 0.00 -0.52 0.00 0.00 55.73 56.83 3hw2 s ARG 832 Cb -0.08 -3.45 -0.05 0.00 0.52 0.00 0.00 34.95 31.90 3hw2 s ARG 832 CO -0.02 -0.44 1.03 0.00 0.02 0.00 0.00 175.30 175.89 3hw2 s ALA 833 N 1.77 2.92 -0.94 2.13 0.00 -0.46 -4.88 121.76 122.31 3hw2 s ALA 833 Ca 0.61 0.17 -0.26 0.00 0.00 0.00 0.00 51.96 52.47 3hw2 s ALA 833 Cb -0.30 -3.15 -0.22 0.00 0.00 0.00 0.00 23.12 19.45 3hw2 s ALA 833 CO 0.27 -0.64 1.98 0.09 0.00 0.00 0.00 175.76 177.46 3hw2 n ASN 834 N -2.19 1.81 -2.90 0.00 3.02 -1.26 -4.76 115.26 108.98 3hw2 n ASN 834 Ca 0.07 -2.56 -0.37 0.00 -0.03 0.00 0.00 54.58 51.69 3hw2 n ASN 834 Cb 0.54 -1.52 -0.09 0.00 -0.61 0.00 0.00 39.78 38.10 3hw2 n ASN 834 CO 0.00 0.00 0.00 0.35 -2.62 0.00 0.00 177.26 174.99 3hw2 n THR 835 N 8.28 0.00 0.00 3.41 -2.24 -1.26 -4.84 114.28 117.63 3hw2 n THR 835 Ca 0.43 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.21 3hw2 n THR 835 Cb 0.46 -0.34 0.00 0.00 -2.10 0.00 0.00 70.33 68.35 3hw2 n THR 835 CO 0.00 0.00 0.00 1.07 -0.57 0.00 0.00 175.07 175.57 3hw2 n THR 836 N 4.53 0.00 0.67 4.28 5.66 -1.26 -4.90 114.28 123.26 3hw2 n THR 836 Ca 0.39 0.00 0.10 0.00 -3.05 0.00 0.00 64.05 61.48 3hw2 n THR 836 Cb -0.02 -0.33 -0.13 0.00 -1.55 0.00 0.00 70.33 68.31 3hw2 n THR 836 CO 0.00 0.00 0.00 -0.67 -3.05 0.00 0.00 175.07 171.35 3hw2 n ASP 837 N 0.00 0.76 -3.90 1.09 2.03 -1.26 -4.93 116.55 110.34 3hw2 n ASP 837 Ca 0.00 -0.70 -0.27 0.00 0.52 0.00 0.00 54.79 54.35 3hw2 n ASP 837 Cb 0.00 1.27 -0.17 0.00 -0.72 0.00 0.00 41.12 41.50 3hw2 n ASP 837 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 3hw2 s ARG 838 N -3.04 1.48 0.15 -0.67 6.06 -1.26 -5.09 118.95 116.58 3hw2 s ARG 838 Ca 0.03 -0.25 -0.16 0.00 -2.50 0.00 0.00 55.73 52.85 3hw2 s ARG 838 Cb 0.15 -1.58 0.05 0.00 0.06 0.00 0.00 34.95 33.62 3hw2 s ARG 838 CO 0.83 -0.28 1.76 -1.00 -2.50 0.00 0.00 175.30 174.12 3hw2 h PRO 839 N 8.18 0.31 -2.24 5.12 0.13 -1.91 -3.32 132.00 138.27 3hw2 h PRO 839 Ca -0.29 -0.02 -0.59 0.00 -0.87 0.00 0.00 66.00 64.23 3hw2 h PRO 839 Cb 1.13 -0.07 -0.42 0.00 0.13 0.00 0.00 31.00 31.77 3hw2 h PRO 839 CO 0.40 0.20 -0.62 0.72 -0.23 0.00 0.00 178.00 178.47 3hw2 n HIS 840 N -4.98 3.84 -3.57 1.56 8.25 -1.26 -4.97 115.22 114.09 3hw2 n HIS 840 Ca 0.01 -4.08 -0.34 0.00 -0.26 0.00 0.00 57.72 53.05 3hw2 n HIS 840 Cb 0.11 -0.52 -0.05 0.00 1.12 0.00 0.00 29.99 30.64 3hw2 n HIS 840 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3hw2 s ALA 841 N -2.98 3.72 0.26 -1.41 0.00 -1.25 -2.14 121.76 117.96 3hw2 s ALA 841 Ca 0.44 -0.39 -0.18 0.00 0.00 0.00 0.00 51.96 51.83 3hw2 s ALA 841 Cb 0.22 -2.27 0.01 0.00 0.00 0.00 0.00 23.12 21.08 3hw2 s ALA 841 CO -0.08 0.57 0.63 -0.59 0.00 0.00 0.00 175.76 176.30 3hw2 s PHE 842 N -1.48 -0.04 0.02 0.00 -0.12 0.20 -1.36 117.98 115.21 3hw2 s PHE 842 Ca 0.36 -0.38 -0.02 0.00 -0.05 0.00 0.00 56.93 56.83 3hw2 s PHE 842 Cb -0.13 0.54 -0.01 0.00 -0.63 0.00 0.00 43.02 42.78 3hw2 s PHE 842 CO 0.19 -1.14 0.02 1.14 -0.05 0.00 0.00 175.22 175.39 3hw2 s GLN 843 N -3.94 0.37 -0.30 1.99 -2.07 -0.49 -0.08 119.66 115.14 3hw2 s GLN 843 Ca 0.14 -0.56 -0.10 0.00 -1.82 0.00 0.00 55.36 53.02 3hw2 s GLN 843 Cb -0.04 0.14 -0.01 0.00 -1.09 0.00 0.00 33.01 32.01 3hw2 s GLN 843 CO 0.06 -0.07 0.15 0.08 -1.32 0.00 0.00 175.29 174.19 3hw2 s VAL 844 N -1.50 4.62 -0.25 3.63 1.01 0.15 -2.62 120.40 125.44 3hw2 s VAL 844 Ca -0.15 -0.37 -0.29 0.00 0.00 0.00 0.00 61.98 61.17 3hw2 s VAL 844 Cb -0.09 -3.33 0.01 0.00 0.00 0.00 0.00 36.38 32.97 3hw2 s VAL 844 CO -0.00 0.10 1.10 -0.63 0.00 0.00 0.00 175.10 175.67 3hw2 s ILE 845 N 1.62 4.53 -0.15 2.22 1.09 0.22 -1.95 121.20 128.79 3hw2 s ILE 845 Ca 0.05 1.83 0.00 0.00 -1.10 0.00 0.00 60.65 61.43 3hw2 s ILE 845 Cb -0.17 -4.27 0.02 0.00 -1.06 0.00 0.00 42.46 36.98 3hw2 s ILE 845 CO 0.06 -0.27 -0.14 -0.76 -0.10 0.00 0.00 174.94 173.74 3hw2 s LEU 846 N 3.44 1.67 0.28 2.97 1.43 -1.22 0.87 118.68 128.12 3hw2 s LEU 846 Ca 0.47 -0.48 0.02 0.00 -1.03 0.00 0.00 54.13 53.11 3hw2 s LEU 846 Cb -0.16 -1.16 0.41 0.00 0.03 0.00 0.00 46.19 45.31 3hw2 s LEU 846 CO 0.11 -0.06 1.73 0.77 0.23 0.00 0.00 176.35 179.13 3hw2 h SER 847 N 8.03 0.51 -0.44 2.29 4.64 -1.75 0.10 113.55 126.93 3hw2 h SER 847 Ca -0.38 -0.17 -0.20 0.00 -0.47 0.00 0.00 61.79 60.58 3hw2 h SER 847 Cb 1.14 -0.14 -0.12 0.00 -0.31 0.00 0.00 62.40 62.97 3hw2 h SER 847 CO 0.52 0.74 0.25 0.47 -0.87 0.00 0.00 176.83 177.94 3hw2 n ASP 848 N -4.14 3.35 -1.43 4.97 9.92 -1.26 -4.91 116.55 123.05 3hw2 n ASP 848 Ca -0.00 -2.71 -0.09 0.00 -0.53 0.00 0.00 54.79 51.46 3hw2 n ASP 848 Cb 0.39 -0.65 0.02 0.00 -0.64 0.00 0.00 41.12 40.24 3hw2 n ASP 848 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 3hw2 n ARG 849 N -0.17 -2.31 -2.20 -1.24 1.74 0.35 -5.05 116.66 107.78 3hw2 n ARG 849 Ca 0.26 0.33 -0.27 0.00 -0.77 0.00 0.00 57.85 57.39 3hw2 n ARG 849 Cb 0.99 -3.90 0.05 0.00 -1.02 0.00 0.00 32.46 28.58 3hw2 n ARG 849 CO 0.00 0.00 0.00 -2.14 -1.52 0.00 0.00 177.63 173.97 3hw2 s PRO 850 N -5.18 2.64 -0.11 5.56 0.02 -1.25 -5.07 135.00 131.61 3hw2 s PRO 850 Ca 0.16 0.03 0.01 0.00 0.02 0.00 0.00 61.00 61.22 3hw2 s PRO 850 Cb -0.07 -2.17 -0.02 0.00 0.02 0.00 0.00 34.50 32.27 3hw2 s PRO 850 CO 0.19 -0.98 -0.14 0.00 -0.33 0.00 0.00 177.00 175.75 3hw2 s LEU 852 N 0.13 3.51 0.05 0.00 2.96 -0.82 -4.67 118.68 119.84 3hw2 s LEU 852 Ca -0.07 0.69 -0.20 0.00 -0.22 0.00 0.00 54.13 54.34 3hw2 s LEU 852 Cb -0.15 -3.36 -0.06 0.00 0.50 0.00 0.00 46.19 43.12 3hw2 s LEU 852 CO 0.05 -1.58 0.58 -1.61 -1.32 0.00 0.00 176.35 172.47 3hw2 s GLU 853 N 5.26 4.25 -0.06 1.98 0.41 -1.26 -0.68 118.70 128.61 3hw2 s GLU 853 Ca 0.61 0.74 -0.09 0.00 -0.41 0.00 0.00 54.97 55.82 3hw2 s GLU 853 Cb -0.13 -3.27 0.02 0.00 -1.78 0.00 0.00 34.13 28.96 3hw2 s GLU 853 CO 0.30 0.54 0.22 -0.51 -0.49 0.00 0.00 175.26 175.33 3hw2 s LEU 854 N -0.79 1.18 -0.11 1.80 1.43 0.88 -2.95 118.68 120.12 3hw2 s LEU 854 Ca 0.30 0.25 -0.03 0.00 -1.03 0.00 0.00 54.13 53.62 3hw2 s LEU 854 Cb -0.19 0.84 0.04 0.00 0.03 0.00 0.00 46.19 46.91 3hw2 s LEU 854 CO 0.18 -0.20 0.06 -0.55 0.23 0.00 0.00 176.35 176.07 3hw2 s SER 855 N -0.45 1.83 1.02 2.29 0.15 0.74 0.62 113.70 119.89 3hw2 s SER 855 Ca -0.06 -0.29 -0.02 0.00 0.70 0.00 0.00 55.95 56.28 3hw2 s SER 855 Cb -0.04 -0.27 0.03 0.00 -1.71 0.00 0.00 66.02 64.04 3hw2 s SER 855 CO 0.01 -0.28 0.13 0.00 1.20 0.00 0.00 173.24 174.30 3hw2 n ALA 856 N 5.24 -0.31 -0.07 5.45 0.00 -0.91 -1.72 120.51 128.19 3hw2 n ALA 856 Ca -0.06 -0.19 -0.16 0.00 0.00 0.00 0.00 53.44 53.04 3hw2 n ALA 856 Cb 0.49 -0.01 -0.14 0.00 0.00 0.00 0.00 19.45 19.79 3hw2 n ALA 856 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3hw2 n GLU 857 N -1.69 0.69 -4.18 0.00 4.07 -1.26 -4.48 120.64 113.78 3hw2 n GLU 857 Ca 0.02 0.17 -0.15 0.00 -0.06 0.00 0.00 57.16 57.13 3hw2 n GLU 857 Cb 0.07 -1.61 -0.11 0.00 -0.06 0.00 0.00 31.44 29.72 3hw2 n GLU 857 CO 0.00 0.00 0.00 -1.54 -0.06 0.00 0.00 177.13 175.53 3hw2 s SER 858 N -6.37 1.56 0.21 4.31 1.04 -1.26 -4.90 113.70 108.30 3hw2 s SER 858 Ca -0.22 -0.78 -0.10 0.00 0.48 0.00 0.00 55.95 55.34 3hw2 s SER 858 Cb 0.08 -0.01 0.30 0.00 0.10 0.00 0.00 66.02 66.48 3hw2 s SER 858 CO 0.73 -0.22 1.71 -0.08 0.98 0.00 0.00 173.24 176.36 3hw2 h GLU 859 N 3.66 0.29 -0.43 4.02 4.57 -1.94 -1.25 114.58 123.49 3hw2 h GLU 859 Ca -0.38 -0.02 0.08 0.00 -1.18 0.00 0.00 59.36 57.87 3hw2 h GLU 859 Cb 1.19 -0.06 -0.08 0.00 -0.16 0.00 0.00 28.75 29.64 3hw2 h GLU 859 CO 0.51 0.19 -0.08 0.00 -1.18 0.00 0.00 179.01 178.45 3hw2 h ALA 860 N 1.47 0.31 -0.48 2.92 0.00 -2.00 -0.44 119.26 121.05 3hw2 h ALA 860 Ca 0.32 0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.37 3hw2 h ALA 860 Cb 0.46 0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 3hw2 h ALA 860 CO -0.38 -0.44 0.24 1.49 0.00 0.00 0.00 179.25 180.16 3hw2 h GLU 861 N 0.03 0.66 -0.03 0.00 4.81 -1.67 -2.59 114.58 115.78 3hw2 h GLU 861 Ca 0.21 -0.07 -0.22 0.00 -0.13 0.00 0.00 59.36 59.15 3hw2 h GLU 861 Cb 0.31 -0.13 0.02 0.00 0.63 0.00 0.00 28.75 29.58 3hw2 h GLU 861 CO -0.42 0.51 -0.83 1.98 -0.73 0.00 0.00 179.01 179.53 3hw2 h MET 862 N 0.67 0.61 -0.81 1.92 4.05 -0.35 -2.36 114.93 118.66 3hw2 h MET 862 Ca 0.17 -0.62 0.18 0.00 -0.28 0.00 0.00 59.70 59.15 3hw2 h MET 862 Cb 0.06 0.17 -0.11 0.00 -0.80 0.00 0.00 31.60 30.92 3hw2 h MET 862 CO -0.02 1.23 0.31 0.00 0.23 0.00 0.00 176.91 178.65 3hw2 h ALA 863 N 0.40 1.18 -0.18 0.39 0.00 -0.92 0.56 119.26 120.70 3hw2 h ALA 863 Ca -0.09 0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 3hw2 h ALA 863 Cb 1.49 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 19.42 3hw2 h ALA 863 CO 0.16 -0.28 -0.00 1.49 0.00 0.00 0.00 179.25 180.62 3hw2 h GLU 864 N 0.39 0.31 0.83 0.00 4.81 -1.27 -1.93 114.58 117.73 3hw2 h GLU 864 Ca 0.47 -0.10 -0.04 0.00 -0.13 0.00 0.00 59.36 59.56 3hw2 h GLU 864 Cb 0.81 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.17 3hw2 h GLU 864 CO -0.48 0.53 -0.44 -1.49 -0.73 0.00 0.00 179.01 176.40 3hw2 h TRP 865 N 0.06 -1.17 -1.05 0.92 4.06 -1.19 -2.84 115.95 114.75 3hw2 h TRP 865 Ca 0.05 -0.02 0.39 0.00 2.06 0.00 0.00 58.89 61.37 3hw2 h TRP 865 Cb 0.39 0.40 -0.16 0.00 -1.00 0.00 0.00 29.16 28.79 3hw2 h TRP 865 CO 0.04 -0.69 0.60 1.98 -3.56 0.00 0.00 178.44 176.80 3hw2 h MET 866 N -1.17 0.11 0.13 0.49 4.05 -0.74 0.18 114.93 117.96 3hw2 h MET 866 Ca -0.11 -0.01 -0.30 0.00 -0.28 0.00 0.00 59.70 59.00 3hw2 h MET 866 Cb 0.92 -0.02 -0.00 0.00 -0.80 0.00 0.00 31.60 31.69 3hw2 h MET 866 CO 0.16 0.07 -1.46 0.37 0.23 0.00 0.00 176.91 176.27 3hw2 h GLN 867 N 0.11 0.27 -0.17 0.39 4.15 -1.33 -1.40 115.11 117.14 3hw2 h GLN 867 Ca 0.81 -0.47 -0.06 0.00 0.77 0.00 0.00 58.65 59.70 3hw2 h GLN 867 Cb 2.13 0.17 -0.00 0.00 0.21 0.00 0.00 27.48 29.99 3hw2 h GLN 867 CO -0.67 1.16 -0.15 0.45 -1.93 0.00 0.00 178.83 177.69 3hw2 h HIS 868 N 0.07 0.48 -0.16 3.99 3.86 -0.83 -2.12 115.15 120.44 3hw2 h HIS 868 Ca -0.22 -0.14 0.00 0.00 -1.16 0.00 0.00 60.37 58.86 3hw2 h HIS 868 Cb 2.02 -0.10 -0.01 0.00 1.06 0.00 0.00 27.41 30.38 3hw2 h HIS 868 CO 0.07 0.76 0.10 -0.07 0.86 0.00 0.00 177.93 179.65 3hw2 h LEU 869 N 0.06 0.19 -0.96 2.43 3.38 -0.78 -1.69 115.31 117.93 3hw2 h LEU 869 Ca 0.03 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.99 3hw2 h LEU 869 Cb 0.67 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.37 3hw2 h LEU 869 CO 0.04 0.14 0.00 0.00 0.09 0.00 0.00 178.44 178.71 3hw2 h GLN 871 N 0.00 0.43 0.00 0.00 4.15 -0.60 -3.26 115.11 115.83 3hw2 h GLN 871 Ca 0.00 -0.27 0.00 0.00 0.77 0.00 0.00 58.65 59.15 3hw2 h GLN 871 Cb 0.48 0.03 0.00 0.00 0.21 0.00 0.00 27.48 28.20 3hw2 h GLN 871 CO 0.00 0.86 0.00 0.00 -1.93 0.00 0.00 178.83 177.76 3hw2 h ALA 872 N 0.57 1.00 -0.42 3.38 0.00 -1.26 -2.48 119.26 120.04 3hw2 h ALA 872 Ca 0.01 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.80 3hw2 h ALA 872 Cb 0.83 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 3hw2 h ALA 872 CO 0.06 0.00 -0.22 0.28 0.00 0.00 0.00 179.25 179.36 3hw2 h VAL 873 N 0.00 1.27 -0.07 0.00 2.07 -1.59 -3.12 116.25 114.81 3hw2 h VAL 873 Ca 0.00 -1.36 -0.02 0.00 0.82 0.00 0.00 66.70 66.14 3hw2 h VAL 873 Cb 0.80 1.18 -0.01 0.00 -1.52 0.00 0.00 31.29 31.74 3hw2 h VAL 873 CO 0.00 0.46 0.03 -0.24 0.02 0.00 0.00 177.57 177.84 3hw2 n SER 874 N -4.11 2.21 0.05 0.57 2.88 -0.93 -4.43 113.62 109.86 3hw2 n SER 874 Ca 0.00 -2.11 0.00 0.00 -1.33 0.00 0.00 58.87 55.43 3hw2 n SER 874 Cb 0.45 -0.52 0.00 0.00 -0.75 0.00 0.00 64.21 63.38 3hw2 n SER 874 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 3hw2 n LYS 875 N 0.20 0.00 0.00 -1.46 5.02 -1.18 -5.10 118.16 115.64 3hw2 n LYS 875 Ca 0.04 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.33 3hw2 n LYS 875 Cb 0.46 -0.41 0.00 0.00 -0.02 0.00 0.00 35.03 35.06 3hw2 n LYS 875 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29