#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1p3b n PRO 638 N 0.00 -1.91 -2.97 -1.58 -0.02 -1.26 -4.80 135.00 122.46 1p3b n PRO 638 Ca 0.00 0.03 -0.40 0.00 -2.02 0.00 0.00 63.50 61.11 1p3b n PRO 638 Cb 0.00 -2.57 -0.05 0.00 -0.02 0.00 0.00 33.50 30.85 1p3b n PRO 638 CO 0.00 0.00 0.00 -1.58 1.98 0.00 0.00 175.50 175.90 1p3b s HIS 639 N -0.06 3.82 -0.22 6.00 5.65 -1.26 -5.03 115.29 124.20 1p3b s HIS 639 Ca 0.00 1.57 -0.06 0.00 0.25 0.00 0.00 55.06 56.82 1p3b s HIS 639 Cb 0.00 -2.81 0.11 0.00 -1.18 0.00 0.00 32.58 28.70 1p3b s HIS 639 CO 0.00 0.39 0.44 0.50 -0.65 0.00 0.00 174.74 175.41 1p3b s ARG 640 N -0.58 0.36 0.44 2.88 3.52 -1.26 -5.14 118.95 119.16 1p3b s ARG 640 Ca 0.38 0.95 -0.24 0.00 -0.13 0.00 0.00 55.73 56.69 1p3b s ARG 640 Cb -0.22 0.20 -0.08 0.00 -1.56 0.00 0.00 34.95 33.30 1p3b s ARG 640 CO 0.25 -0.35 1.23 0.71 -0.81 0.00 0.00 175.30 176.32 1p3b s TYR 641 N 2.63 2.82 0.63 5.12 1.51 -1.26 -4.99 117.35 123.82 1p3b s TYR 641 Ca 0.02 1.49 -0.16 0.00 -1.01 0.00 0.00 57.07 57.41 1p3b s TYR 641 Cb -0.13 -3.51 -0.01 0.00 -0.11 0.00 0.00 41.96 38.19 1p3b s TYR 641 CO -0.14 -1.80 1.12 1.03 -1.11 0.00 0.00 175.55 174.65 1p3b s ARG 642 N -2.52 2.92 0.26 -0.62 0.52 -1.26 -4.94 118.95 113.32 1p3b s ARG 642 Ca 0.61 1.47 -0.30 0.00 -0.52 0.00 0.00 55.73 56.99 1p3b s ARG 642 Cb -0.33 -1.96 -0.11 0.00 0.52 0.00 0.00 34.95 33.07 1p3b s ARG 642 CO 0.41 -1.17 1.56 -1.25 0.02 0.00 0.00 175.30 174.86 1p3b s PRO 643 N -3.87 4.17 0.00 3.54 0.04 -1.26 -2.37 135.00 135.26 1p3b s PRO 643 Ca 0.69 2.48 0.00 0.00 0.04 0.00 0.00 61.00 64.21 1p3b s PRO 643 Cb -0.22 -3.06 0.00 0.00 0.04 0.00 0.00 34.50 31.26 1p3b s PRO 643 CO 0.38 -0.58 0.00 0.41 0.04 0.00 0.00 177.00 177.25 1p3b n GLY 644 N 2.45 3.41 0.18 0.56 0.00 -1.26 -4.89 105.19 105.64 1p3b n GLY 644 Ca 0.09 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.98 1p3b n GLY 644 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1p3b h THR 645 N 0.00 1.31 -0.05 2.61 2.02 -1.84 -2.33 112.91 114.64 1p3b h THR 645 Ca 0.00 -1.35 -0.01 0.00 0.77 0.00 0.00 66.41 65.82 1p3b h THR 645 Cb 0.00 1.63 -0.00 0.00 -1.74 0.00 0.00 68.15 68.04 1p3b h THR 645 CO 0.00 0.42 -0.01 0.58 0.37 0.00 0.00 175.52 176.88 1p3b h VAL 646 N 0.29 1.29 -0.69 3.16 2.07 -1.91 -2.05 116.25 118.42 1p3b h VAL 646 Ca 0.05 -0.91 0.13 0.00 0.82 0.00 0.00 66.70 66.79 1p3b h VAL 646 Cb 0.75 1.82 -0.13 0.00 -1.52 0.00 0.00 31.29 32.20 1p3b h VAL 646 CO 0.05 0.25 -0.25 0.00 0.02 0.00 0.00 177.57 177.63 1p3b h ALA 647 N 0.65 0.26 -0.64 1.67 0.00 -1.92 0.93 119.26 120.21 1p3b h ALA 647 Ca 0.01 0.24 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 1p3b h ALA 647 Cb 0.40 0.67 -0.03 0.00 0.00 0.00 0.00 17.79 18.83 1p3b h ALA 647 CO 0.00 -0.53 0.36 -0.07 0.00 0.00 0.00 179.25 179.02 1p3b h LEU 648 N -0.07 0.79 -0.73 0.00 3.38 -1.40 0.41 115.31 117.70 1p3b h LEU 648 Ca 0.30 -0.08 0.10 0.00 0.09 0.00 0.00 57.88 58.29 1p3b h LEU 648 Cb 0.55 -0.20 -0.08 0.00 0.09 0.00 0.00 40.66 41.02 1p3b h LEU 648 CO -0.74 0.64 0.36 -0.09 0.09 0.00 0.00 178.44 178.70 1p3b h ARG 649 N 0.87 0.57 -0.44 1.13 2.43 0.71 -0.22 114.38 119.43 1p3b h ARG 649 Ca 0.23 -0.03 -0.12 0.00 -0.81 0.00 0.00 59.98 59.24 1p3b h ARG 649 Cb 0.02 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 29.43 1p3b h ARG 649 CO -0.04 0.38 -0.21 0.93 -1.51 0.00 0.00 179.97 179.52 1p3b h GLU 650 N 0.59 0.89 0.02 0.20 5.08 0.24 -1.29 114.58 120.31 1p3b h GLU 650 Ca 0.37 -0.36 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1p3b h GLU 650 Cb 0.41 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.63 1p3b h GLU 650 CO -0.29 1.01 -0.01 0.82 -1.00 0.00 0.00 179.01 179.54 1p3b h ILE 651 N 0.77 1.12 -0.94 3.13 2.04 0.71 -0.46 117.51 123.87 1p3b h ILE 651 Ca 0.10 -0.42 0.07 0.00 1.00 0.00 0.00 64.86 65.62 1p3b h ILE 651 Cb 0.76 1.40 -0.06 0.00 -0.74 0.00 0.00 36.82 38.17 1p3b h ILE 651 CO 0.06 0.11 0.61 0.03 0.00 0.00 0.00 178.15 178.96 1p3b h ARG 652 N -0.21 1.04 0.55 2.37 3.08 -1.02 0.13 114.38 120.33 1p3b h ARG 652 Ca -0.00 -0.06 -0.03 0.00 0.07 0.00 0.00 59.98 59.96 1p3b h ARG 652 Cb 0.20 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.01 1p3b h ARG 652 CO 0.00 0.69 -0.31 -0.09 -1.07 0.00 0.00 179.97 179.19 1p3b h ARG 653 N 1.07 -0.77 -0.38 0.04 1.12 -0.88 -2.80 114.38 111.78 1p3b h ARG 653 Ca 0.41 0.05 -0.11 0.00 -1.11 0.00 0.00 59.98 59.22 1p3b h ARG 653 Cb 0.21 0.17 -0.01 0.00 -0.01 0.00 0.00 29.97 30.33 1p3b h ARG 653 CO -0.16 -0.51 -0.22 1.88 -3.11 0.00 0.00 179.97 177.84 1p3b h TYR 654 N -0.80 0.86 0.00 2.20 0.99 -0.89 -2.27 116.97 117.06 1p3b h TYR 654 Ca -0.08 -0.19 0.00 0.00 2.00 0.00 0.00 58.73 60.46 1p3b h TYR 654 Cb 0.63 -0.21 0.00 0.00 1.00 0.00 0.00 36.73 38.15 1p3b h TYR 654 CO 0.02 0.91 0.00 1.04 -0.00 0.00 0.00 178.16 180.13 1p3b n GLN 655 N -4.11 0.12 0.00 4.88 6.02 0.43 -1.72 117.38 123.00 1p3b n GLN 655 Ca 0.00 0.41 -0.09 0.00 -0.01 0.00 0.00 57.00 57.30 1p3b n GLN 655 Cb 0.43 -1.75 -0.14 0.00 1.02 0.00 0.00 30.24 29.80 1p3b n GLN 655 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 177.06 175.83 1p3b h LYS 656 N 0.00 0.03 0.00 -1.09 3.64 -1.13 -3.48 116.57 114.54 1p3b h LYS 656 Ca 0.00 -0.05 -0.07 0.00 -1.27 0.00 0.00 60.65 59.25 1p3b h LYS 656 Cb 0.26 0.02 0.01 0.00 -0.41 0.00 0.00 32.23 32.11 1p3b h LYS 656 CO 0.00 0.68 0.01 -1.13 -2.27 0.00 0.00 179.45 176.74 1p3b n SER 657 N -3.16 0.24 0.00 4.20 3.41 -0.70 -5.07 113.62 112.54 1p3b n SER 657 Ca -0.14 -1.19 0.00 0.00 -0.26 0.00 0.00 58.87 57.28 1p3b n SER 657 Cb 1.03 -0.09 0.00 0.00 -0.26 0.00 0.00 64.21 64.89 1p3b n SER 657 CO 0.00 0.00 0.00 1.07 -0.16 0.00 0.00 175.04 175.95 1p3b n THR 658 N -1.49 0.00 -0.86 6.66 5.66 -1.26 -4.99 114.28 118.00 1p3b n THR 658 Ca 0.03 0.00 -0.31 0.00 -3.05 0.00 0.00 64.05 60.72 1p3b n THR 658 Cb 0.09 0.98 0.16 0.00 -1.55 0.00 0.00 70.33 70.01 1p3b n THR 658 CO 0.00 0.00 0.00 -1.83 -3.05 0.00 0.00 175.07 170.19 1p3b s GLU 659 N 0.00 1.11 0.55 1.09 4.04 -1.26 -4.97 118.70 119.26 1p3b s GLU 659 Ca 0.00 1.31 -0.18 0.00 0.04 0.00 0.00 54.97 56.14 1p3b s GLU 659 Cb 0.00 -1.76 -0.06 0.00 0.02 0.00 0.00 34.13 32.34 1p3b s GLU 659 CO 0.00 -2.49 1.06 -0.51 -1.84 0.00 0.00 175.26 171.48 1p3b s LEU 660 N -6.48 3.66 0.00 1.83 1.43 -1.26 -4.98 118.68 112.88 1p3b s LEU 660 Ca 0.65 1.89 0.16 0.00 -1.03 0.00 0.00 54.13 55.81 1p3b s LEU 660 Cb -0.21 -4.55 0.12 0.00 0.03 0.00 0.00 46.19 41.58 1p3b s LEU 660 CO 0.58 -1.01 1.00 0.18 0.23 0.00 0.00 176.35 177.33 1p3b n LEU 661 N -1.53 2.31 -4.64 1.79 4.77 -1.26 -4.93 117.00 113.51 1p3b n LEU 661 Ca 0.09 -0.99 -0.35 0.00 -0.03 0.00 0.00 56.01 54.73 1p3b n LEU 661 Cb 0.53 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.52 1p3b n LEU 661 CO 0.44 0.41 -0.31 -0.63 -1.33 0.00 0.00 177.39 175.97 1p3b s ILE 662 N -1.36 4.33 0.14 -0.08 1.01 -1.26 -5.05 121.20 118.92 1p3b s ILE 662 Ca 0.19 -0.23 -0.35 0.00 0.00 0.00 0.00 60.65 60.26 1p3b s ILE 662 Cb 0.13 -2.86 -0.16 0.00 0.01 0.00 0.00 42.46 39.59 1p3b s ILE 662 CO 0.21 0.56 1.33 0.54 0.00 0.00 0.00 174.94 177.58 1p3b n ARG 663 N 2.66 1.40 0.33 2.79 5.12 -1.26 -4.90 116.66 122.81 1p3b n ARG 663 Ca -0.18 0.50 -0.17 0.00 -1.93 0.00 0.00 57.85 56.07 1p3b n ARG 663 Cb 0.53 -2.13 -0.09 0.00 -1.16 0.00 0.00 32.46 29.62 1p3b n ARG 663 CO 0.00 0.00 0.00 0.87 -1.93 0.00 0.00 177.63 176.57 1p3b h LYS 664 N 4.39 -0.80 -0.08 5.56 1.57 -1.97 -2.84 116.57 122.40 1p3b h LYS 664 Ca -0.46 0.05 0.01 0.00 -1.87 0.00 0.00 60.65 58.39 1p3b h LYS 664 Cb 1.32 0.18 -0.01 0.00 0.08 0.00 0.00 32.23 33.80 1p3b h LYS 664 CO 0.77 -0.54 0.01 1.25 -0.57 0.00 0.00 179.45 180.37 1p3b h LEU 665 N -0.83 -0.02 -0.65 2.94 5.85 -2.00 -2.05 115.31 118.55 1p3b h LEU 665 Ca -0.08 0.01 0.11 0.00 0.84 0.00 0.00 57.88 58.77 1p3b h LEU 665 Cb 0.66 0.02 -0.08 0.00 0.37 0.00 0.00 40.66 41.63 1p3b h LEU 665 CO 0.11 0.01 0.24 -0.65 -0.34 0.00 0.00 178.44 177.81 1p3b h PRO 666 N 0.04 0.40 -0.56 5.25 0.11 -1.95 -0.91 132.00 134.38 1p3b h PRO 666 Ca 0.04 -0.02 0.02 0.00 0.11 0.00 0.00 66.00 66.14 1p3b h PRO 666 Cb 0.04 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 31.02 1p3b h PRO 666 CO -0.06 0.27 0.35 0.35 -0.21 0.00 0.00 178.00 178.71 1p3b h PHE 667 N 0.42 0.67 -0.51 0.65 3.57 -1.26 -1.80 116.94 118.67 1p3b h PHE 667 Ca 0.34 0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.92 1p3b h PHE 667 Cb 0.45 -0.22 -0.06 0.00 2.79 0.00 0.00 35.95 38.92 1p3b h PHE 667 CO -0.17 0.40 0.20 0.37 -2.23 0.00 0.00 178.31 176.87 1p3b h GLN 668 N 0.71 0.38 -0.62 1.11 4.15 -0.49 -1.28 115.11 119.07 1p3b h GLN 668 Ca 0.22 -0.02 0.04 0.00 0.77 0.00 0.00 58.65 59.65 1p3b h GLN 668 Cb -0.02 -0.09 -0.04 0.00 0.21 0.00 0.00 27.48 27.54 1p3b h GLN 668 CO -0.08 0.25 0.37 0.00 -1.93 0.00 0.00 178.83 177.44 1p3b h ARG 669 N 0.39 0.69 -0.99 1.69 3.08 -0.67 -1.08 114.38 117.50 1p3b h ARG 669 Ca 0.24 -0.04 0.01 0.00 0.07 0.00 0.00 59.98 60.26 1p3b h ARG 669 Cb 0.24 -0.16 -0.05 0.00 0.08 0.00 0.00 29.97 30.09 1p3b h ARG 669 CO -0.23 0.46 0.65 1.25 -1.07 0.00 0.00 179.97 181.02 1p3b h LEU 670 N 0.71 1.15 0.59 3.04 5.85 -0.47 0.01 115.31 126.19 1p3b h LEU 670 Ca 0.26 -0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.91 1p3b h LEU 670 Cb 0.07 -0.29 0.01 0.00 0.37 0.00 0.00 40.66 40.82 1p3b h LEU 670 CO -0.12 0.84 -0.29 0.58 -0.34 0.00 0.00 178.44 179.11 1p3b h VAL 671 N 1.35 0.39 -0.55 1.05 2.07 -0.57 -0.88 116.25 119.10 1p3b h VAL 671 Ca 0.36 -0.12 0.11 0.00 0.82 0.00 0.00 66.70 67.87 1p3b h VAL 671 Cb -0.14 0.44 -0.10 0.00 -1.52 0.00 0.00 31.29 29.96 1p3b h VAL 671 CO -0.08 0.02 -0.13 0.03 0.02 0.00 0.00 177.57 177.43 1p3b h ARG 672 N -0.88 0.00 0.25 1.57 2.47 -0.95 0.44 114.38 117.28 1p3b h ARG 672 Ca -0.08 -0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.64 1p3b h ARG 672 Cb 0.64 -0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 28.94 1p3b h ARG 672 CO 0.13 0.00 -0.23 1.49 0.56 0.00 0.00 179.97 181.93 1p3b h GLU 673 N 0.00 -0.49 0.69 0.04 4.81 -0.87 0.38 114.58 119.15 1p3b h GLU 673 Ca 0.27 0.03 -0.03 0.00 -0.13 0.00 0.00 59.36 59.49 1p3b h GLU 673 Cb 0.40 0.11 0.01 0.00 0.63 0.00 0.00 28.75 29.90 1p3b h GLU 673 CO -0.56 -0.32 -0.33 0.82 -0.73 0.00 0.00 179.01 177.88 1p3b h ILE 674 N -0.50 0.32 -0.95 2.32 2.04 -0.52 0.41 117.51 120.62 1p3b h ILE 674 Ca -0.01 -0.01 0.24 0.00 1.00 0.00 0.00 64.86 66.08 1p3b h ILE 674 Cb 0.46 0.32 -0.06 0.00 -0.74 0.00 0.00 36.82 36.80 1p3b h ILE 674 CO -0.04 0.00 0.65 0.00 0.00 0.00 0.00 178.15 178.76 1p3b h ALA 675 N -0.62 2.46 0.01 1.87 0.00 -0.03 -2.78 119.26 120.16 1p3b h ALA 675 Ca -0.09 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.82 1p3b h ALA 675 Cb 0.71 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.53 1p3b h ALA 675 CO 0.16 -0.77 -0.00 0.37 0.00 0.00 0.00 179.25 179.00 1p3b h GLN 676 N 0.26 -0.01 -1.40 0.00 4.15 0.67 0.14 115.11 118.93 1p3b h GLN 676 Ca 0.49 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.91 1p3b h GLN 676 Cb 1.48 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.17 1p3b h GLN 676 CO -0.14 0.68 0.00 -0.25 -1.93 0.00 0.00 178.83 177.18 1p3b n ASP 677 N -4.67 1.35 0.00 -0.69 8.00 0.13 -1.07 116.55 119.60 1p3b n ASP 677 Ca -0.07 -0.97 0.00 0.00 0.71 0.00 0.00 54.79 54.46 1p3b n ASP 677 Cb 0.33 -0.24 0.00 0.00 -0.02 0.00 0.00 41.12 41.19 1p3b n ASP 677 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 1p3b n PHE 678 N 0.70 0.00 0.00 1.24 3.01 -1.11 -5.03 117.46 116.28 1p3b n PHE 678 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.46 1p3b n PHE 678 Cb 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.70 1p3b n PHE 678 CO 0.00 0.00 0.00 1.17 1.01 0.00 0.00 176.76 178.94 1p3b n LYS 679 N -0.46 0.00 -1.34 -1.08 0.00 0.48 -5.05 118.16 110.71 1p3b n LYS 679 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 58.31 58.02 1p3b n LYS 679 Cb 0.03 0.00 0.16 0.00 0.00 0.00 0.00 35.03 35.22 1p3b n LYS 679 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.40 178.35 1p3b s THR 680 N 0.00 1.99 -1.13 3.15 -4.23 -1.26 -4.22 115.64 109.95 1p3b s THR 680 Ca 0.00 0.00 -0.30 0.00 -1.18 0.00 0.00 61.69 60.21 1p3b s THR 680 Cb 0.00 -2.62 0.04 0.00 1.34 0.00 0.00 72.50 71.27 1p3b s THR 680 CO 0.00 0.00 0.65 0.47 -0.54 0.00 0.00 174.62 175.20 1p3b n ASP 681 N -4.01 -4.05 -4.68 3.99 9.92 -1.26 -4.97 116.55 111.49 1p3b n ASP 681 Ca 0.06 -1.23 -0.26 0.00 -0.53 0.00 0.00 54.79 52.83 1p3b n ASP 681 Cb 0.58 -1.53 -0.07 0.00 -0.64 0.00 0.00 41.12 39.46 1p3b n ASP 681 CO 0.00 0.00 0.00 -0.76 0.13 0.00 0.00 177.20 176.57 1p3b s LEU 682 N -7.10 3.36 0.19 0.64 1.43 -1.26 -5.13 118.68 110.81 1p3b s LEU 682 Ca 0.42 -0.40 0.07 0.00 -1.03 0.00 0.00 54.13 53.20 1p3b s LEU 682 Cb -0.23 -1.99 -0.05 0.00 0.03 0.00 0.00 46.19 43.95 1p3b s LEU 682 CO 0.94 0.07 -0.14 -0.13 0.23 0.00 0.00 176.35 177.32 1p3b s ARG 683 N -3.08 1.28 -0.02 1.70 0.52 -1.26 -5.12 118.95 112.97 1p3b s ARG 683 Ca 0.28 -1.54 0.01 0.00 -0.52 0.00 0.00 55.73 53.97 1p3b s ARG 683 Cb -0.09 -1.09 0.01 0.00 0.52 0.00 0.00 34.95 34.30 1p3b s ARG 683 CO 0.19 0.18 -0.03 -0.06 0.02 0.00 0.00 175.30 175.61 1p3b s PHE 684 N -2.85 0.41 0.33 -0.53 0.40 -1.26 -5.12 117.98 109.37 1p3b s PHE 684 Ca 0.20 -0.07 -0.27 0.00 -0.60 0.00 0.00 56.93 56.19 1p3b s PHE 684 Cb -0.01 -0.35 -0.09 0.00 0.51 0.00 0.00 43.02 43.07 1p3b s PHE 684 CO 0.06 -0.07 1.10 -0.65 0.70 0.00 0.00 175.22 176.36 1p3b s GLN 685 N 0.40 4.42 0.21 0.44 -0.21 -1.26 -4.90 119.66 118.76 1p3b s GLN 685 Ca -0.04 1.73 -0.09 0.00 0.02 0.00 0.00 55.36 56.98 1p3b s GLN 685 Cb -0.07 -2.93 0.29 0.00 1.00 0.00 0.00 33.01 31.30 1p3b s GLN 685 CO -0.01 0.03 1.75 0.66 -2.12 0.00 0.00 175.29 175.61 1p3b h SER 686 N 3.27 0.26 -1.08 5.90 4.64 -2.00 0.11 113.55 124.66 1p3b h SER 686 Ca -0.47 0.08 0.30 0.00 -0.47 0.00 0.00 61.79 61.23 1p3b h SER 686 Cb 1.22 0.05 -0.06 0.00 -0.31 0.00 0.00 62.40 63.30 1p3b h SER 686 CO 0.65 0.15 0.76 0.77 -0.87 0.00 0.00 176.83 178.29 1p3b h SER 687 N 0.44 0.11 -0.11 4.97 4.64 -1.98 0.36 113.55 121.98 1p3b h SER 687 Ca 0.32 0.02 -0.09 0.00 -0.47 0.00 0.00 61.79 61.57 1p3b h SER 687 Cb 0.38 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.48 1p3b h SER 687 CO -0.30 0.02 -0.28 0.00 -0.87 0.00 0.00 176.83 175.40 1p3b h ALA 688 N 1.50 0.18 -0.25 5.18 0.00 -1.14 0.87 119.26 125.60 1p3b h ALA 688 Ca 0.54 -0.41 -0.03 0.00 0.00 0.00 0.00 54.91 55.01 1p3b h ALA 688 Cb 1.94 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.69 1p3b h ALA 688 CO -0.08 0.18 0.02 0.28 0.00 0.00 0.00 179.25 179.66 1p3b h VAL 689 N -0.07 1.14 0.00 0.00 2.07 -0.14 -1.89 116.25 117.38 1p3b h VAL 689 Ca -0.00 -0.55 -0.19 0.00 0.82 0.00 0.00 66.70 66.78 1p3b h VAL 689 Cb 0.89 0.94 -0.02 0.00 -1.52 0.00 0.00 31.29 31.58 1p3b h VAL 689 CO 0.06 0.19 -0.86 0.24 0.02 0.00 0.00 177.57 177.22 1p3b h MET 690 N 0.35 0.11 -0.30 1.57 2.86 -0.60 -2.52 114.93 116.41 1p3b h MET 690 Ca 0.08 -0.12 -0.03 0.00 -2.06 0.00 0.00 59.70 57.57 1p3b h MET 690 Cb 0.21 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 31.89 1p3b h MET 690 CO 0.00 0.90 0.07 0.00 1.06 0.00 0.00 176.91 178.94 1p3b h ALA 691 N 1.05 0.39 -0.42 6.32 0.00 -0.19 -0.93 119.26 125.49 1p3b h ALA 691 Ca -0.03 -0.17 0.03 0.00 0.00 0.00 0.00 54.91 54.73 1p3b h ALA 691 Cb 1.49 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 19.14 1p3b h ALA 691 CO 0.12 0.06 0.22 -0.07 0.00 0.00 0.00 179.25 179.58 1p3b h LEU 692 N 0.31 0.34 -0.62 0.00 3.38 -1.35 -0.88 115.31 116.49 1p3b h LEU 692 Ca 0.09 0.01 -0.08 0.00 0.09 0.00 0.00 57.88 58.00 1p3b h LEU 692 Cb 0.30 -0.05 -0.02 0.00 0.09 0.00 0.00 40.66 40.97 1p3b h LEU 692 CO 0.00 0.25 0.07 -0.61 0.09 0.00 0.00 178.44 178.24 1p3b h GLN 693 N 0.45 1.04 -0.75 1.13 4.15 -1.24 0.52 115.11 120.42 1p3b h GLN 693 Ca 0.17 -0.30 -0.03 0.00 0.77 0.00 0.00 58.65 59.27 1p3b h GLN 693 Cb 0.06 -0.11 -0.03 0.00 0.21 0.00 0.00 27.48 27.60 1p3b h GLN 693 CO -0.11 0.99 0.36 0.93 -1.93 0.00 0.00 178.83 179.07 1p3b h GLU 694 N 0.95 1.08 0.62 1.69 4.39 -0.90 -0.33 114.58 122.08 1p3b h GLU 694 Ca 0.18 -0.16 -0.03 0.00 0.34 0.00 0.00 59.36 59.69 1p3b h GLU 694 Cb 0.47 -0.19 0.01 0.00 -0.10 0.00 0.00 28.75 28.93 1p3b h GLU 694 CO 0.02 0.84 -0.30 0.00 -1.16 0.00 0.00 179.01 178.41 1p3b h ALA 695 N 1.18 -0.83 -0.66 3.43 0.00 -0.85 -1.99 119.26 119.54 1p3b h ALA 695 Ca 0.26 -0.20 0.11 0.00 0.00 0.00 0.00 54.91 55.08 1p3b h ALA 695 Cb 0.12 0.32 -0.12 0.00 0.00 0.00 0.00 17.79 18.11 1p3b h ALA 695 CO -0.03 -0.82 -0.35 0.77 0.00 0.00 0.00 179.25 178.82 1p3b h SER 696 N -1.13 -1.21 -0.57 0.00 0.02 0.20 0.13 113.55 111.00 1p3b h SER 696 Ca -0.08 0.24 -0.10 0.00 -0.84 0.00 0.00 61.79 61.01 1p3b h SER 696 Cb 0.68 0.61 -0.02 0.00 0.14 0.00 0.00 62.40 63.81 1p3b h SER 696 CO 0.14 -0.30 -0.02 -0.33 -1.14 0.00 0.00 176.83 175.18 1p3b h GLU 697 N -0.14 1.03 -0.75 3.45 5.08 -1.11 0.76 114.58 122.89 1p3b h GLU 697 Ca 0.25 -0.33 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1p3b h GLU 697 Cb 0.56 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.68 1p3b h GLU 697 CO -0.73 1.02 0.46 0.00 -1.00 0.00 0.00 179.01 178.75 1p3b h ALA 698 N 1.02 0.96 -0.07 3.43 0.00 -0.46 0.87 119.26 125.01 1p3b h ALA 698 Ca 0.16 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 1p3b h ALA 698 Cb 0.57 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1p3b h ALA 698 CO 0.03 0.42 0.01 -0.92 0.00 0.00 0.00 179.25 178.80 1p3b h TYR 699 N 1.03 0.12 -0.74 0.00 3.20 -0.44 -2.00 116.97 118.13 1p3b h TYR 699 Ca 0.27 -0.02 -0.05 0.00 3.14 0.00 0.00 58.73 62.07 1p3b h TYR 699 Cb -0.04 -0.03 -0.03 0.00 1.54 0.00 0.00 36.73 38.16 1p3b h TYR 699 CO -0.01 0.32 0.27 -0.07 -1.64 0.00 0.00 178.16 177.02 1p3b h LEU 700 N -0.11 1.05 0.06 2.82 3.38 -0.45 -1.49 115.31 120.58 1p3b h LEU 700 Ca 0.02 -0.19 -0.00 0.00 0.09 0.00 0.00 57.88 57.80 1p3b h LEU 700 Cb 0.26 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1p3b h LEU 700 CO 0.00 0.96 -0.03 0.58 0.09 0.00 0.00 178.44 180.04 1p3b h VAL 701 N 1.09 1.02 -0.56 1.22 2.07 -0.81 -1.46 116.25 118.80 1p3b h VAL 701 Ca 0.24 -0.26 0.10 0.00 0.82 0.00 0.00 66.70 67.61 1p3b h VAL 701 Cb 0.26 1.19 -0.03 0.00 -1.52 0.00 0.00 31.29 31.18 1p3b h VAL 701 CO -0.01 0.06 0.38 0.00 0.02 0.00 0.00 177.57 178.02 1p3b h ALA 702 N 0.73 2.09 -0.02 1.67 0.00 -1.22 -2.10 119.26 120.41 1p3b h ALA 702 Ca -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1p3b h ALA 702 Cb 0.17 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 1p3b h ALA 702 CO 0.01 -0.22 -0.04 1.25 0.00 0.00 0.00 179.25 180.26 1p3b h LEU 703 N 0.33 0.07 -1.50 0.00 5.85 -0.80 -3.15 115.31 116.11 1p3b h LEU 703 Ca 0.26 -0.55 0.21 0.00 0.84 0.00 0.00 57.88 58.64 1p3b h LEU 703 Cb 0.59 -0.02 -0.07 0.00 0.37 0.00 0.00 40.66 41.53 1p3b h LEU 703 CO -0.06 0.61 0.60 -0.26 -0.34 0.00 0.00 178.44 178.98 1p3b h PHE 704 N -0.46 0.54 0.42 1.25 0.05 -0.59 0.48 116.94 118.63 1p3b h PHE 704 Ca 0.00 0.02 -0.02 0.00 3.82 0.00 0.00 57.97 61.79 1p3b h PHE 704 Cb 0.59 -0.17 0.00 0.00 2.00 0.00 0.00 35.95 38.38 1p3b h PHE 704 CO 0.11 0.14 -0.20 0.93 -0.18 0.00 0.00 178.31 179.11 1p3b h GLU 705 N 0.40 -0.54 -0.67 1.51 5.08 -1.45 0.77 114.58 119.69 1p3b h GLU 705 Ca 0.48 0.04 0.09 0.00 -1.00 0.00 0.00 59.36 58.96 1p3b h GLU 705 Cb 1.19 0.12 -0.07 0.00 0.50 0.00 0.00 28.75 30.49 1p3b h GLU 705 CO -0.18 -0.31 0.32 -0.44 -1.00 0.00 0.00 179.01 177.39 1p3b h ASP 706 N -0.64 0.40 0.30 1.42 3.32 -1.14 0.17 116.42 120.24 1p3b h ASP 706 Ca -0.06 0.06 -0.00 0.00 0.02 0.00 0.00 57.03 57.05 1p3b h ASP 706 Cb 0.48 -0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.01 1p3b h ASP 706 CO 0.09 0.23 -0.26 0.74 -1.72 0.00 0.00 179.24 178.32 1p3b h THR 707 N 0.55 0.44 -0.77 0.35 2.02 -0.53 -0.92 112.91 114.05 1p3b h THR 707 Ca 0.33 0.00 0.18 0.00 0.77 0.00 0.00 66.41 67.69 1p3b h THR 707 Cb 0.35 0.44 -0.05 0.00 -1.74 0.00 0.00 68.15 67.16 1p3b h THR 707 CO -0.27 0.00 0.52 -1.13 0.37 0.00 0.00 175.52 175.01 1p3b h ASN 708 N -0.58 0.28 0.32 4.18 -1.24 0.14 0.29 115.58 118.97 1p3b h ASN 708 Ca -0.02 0.02 -0.14 0.00 0.71 0.00 0.00 56.30 56.87 1p3b h ASN 708 Cb 0.52 -0.03 -0.01 0.00 0.73 0.00 0.00 38.32 39.53 1p3b h ASN 708 CO -0.03 0.13 -0.58 -0.07 -1.29 0.00 0.00 177.43 175.59 1p3b h LEU 709 N 0.29 0.30 -0.19 0.34 3.38 0.31 -2.88 115.31 116.86 1p3b h LEU 709 Ca 0.38 -0.17 -0.16 0.00 0.09 0.00 0.00 57.88 58.02 1p3b h LEU 709 Cb 1.05 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 41.72 1p3b h LEU 709 CO -0.10 0.81 -0.52 0.00 0.09 0.00 0.00 178.44 178.73 1p3b h ALA 711 N 0.58 -0.78 -0.79 0.00 0.00 -1.29 -1.72 119.26 115.26 1p3b h ALA 711 Ca -0.01 -0.10 0.16 0.00 0.00 0.00 0.00 54.91 54.96 1p3b h ALA 711 Cb 1.13 0.63 -0.10 0.00 0.00 0.00 0.00 17.79 19.45 1p3b h ALA 711 CO 0.11 -0.99 0.32 0.82 0.00 0.00 0.00 179.25 179.51 1p3b h ILE 712 N -0.71 0.62 -0.41 0.00 2.04 -1.52 0.59 117.51 118.12 1p3b h ILE 712 Ca -0.00 -0.15 0.11 0.00 1.00 0.00 0.00 64.86 65.82 1p3b h ILE 712 Cb 0.69 0.14 -0.02 0.00 -0.74 0.00 0.00 36.82 36.89 1p3b h ILE 712 CO -0.16 0.08 0.29 -0.74 0.00 0.00 0.00 178.15 177.62 1p3b h HIS 713 N 0.44 0.07 -0.36 1.37 2.76 -0.61 0.64 115.15 119.44 1p3b h HIS 713 Ca 0.45 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.62 1p3b h HIS 713 Cb 0.72 -0.02 0.00 0.00 1.55 0.00 0.00 27.41 29.65 1p3b h HIS 713 CO -0.16 0.03 0.00 0.00 -1.30 0.00 0.00 177.93 176.50 1p3b n ALA 714 N -2.60 3.07 -2.56 5.26 0.00 0.20 -4.89 120.51 118.99 1p3b n ALA 714 Ca 0.07 -1.02 -0.18 0.00 0.00 0.00 0.00 53.44 52.30 1p3b n ALA 714 Cb 0.44 -1.04 -0.00 0.00 0.00 0.00 0.00 19.45 18.85 1p3b n ALA 714 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1p3b n LYS 715 N 0.48 -2.42 -4.05 0.00 5.02 0.22 -4.98 118.16 112.42 1p3b n LYS 715 Ca 0.16 0.82 -0.26 0.00 -2.02 0.00 0.00 58.31 57.01 1p3b n LYS 715 Cb 0.68 -5.50 -0.04 0.00 -0.02 0.00 0.00 35.03 30.16 1p3b n LYS 715 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1p3b s ARG 716 N -5.19 2.26 0.00 1.97 0.52 -0.82 -4.98 118.95 112.72 1p3b s ARG 716 Ca 0.07 -1.98 0.00 0.00 -0.52 0.00 0.00 55.73 53.30 1p3b s ARG 716 Cb -0.03 -2.01 0.00 0.00 0.52 0.00 0.00 34.95 33.43 1p3b s ARG 716 CO 0.08 -0.39 0.13 1.33 0.02 0.00 0.00 175.30 176.47 1p3b n VAL 717 N -1.52 0.00 -3.84 3.52 0.24 -1.26 -3.39 118.33 112.09 1p3b n VAL 717 Ca -0.04 -0.16 -0.36 0.00 -2.04 0.00 0.00 64.34 61.74 1p3b n VAL 717 Cb 0.64 1.54 -0.13 0.00 -1.47 0.00 0.00 33.84 34.42 1p3b n VAL 717 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 1p3b s THR 718 N -0.07 3.64 0.37 3.34 2.01 -1.26 -5.00 115.64 118.67 1p3b s THR 718 Ca 0.00 -0.65 -0.27 0.00 0.31 0.00 0.00 61.69 61.08 1p3b s THR 718 Cb 0.00 -2.80 -0.09 0.00 0.01 0.00 0.00 72.50 69.62 1p3b s THR 718 CO 0.00 0.22 1.22 0.27 -0.69 0.00 0.00 174.62 175.64 1p3b s ILE 719 N 1.47 2.96 0.16 1.82 -4.36 -1.26 -4.91 121.20 117.09 1p3b s ILE 719 Ca 0.03 0.88 0.05 0.00 -0.26 0.00 0.00 60.65 61.35 1p3b s ILE 719 Cb -0.16 -3.52 -0.05 0.00 1.25 0.00 0.00 42.46 39.98 1p3b s ILE 719 CO -0.00 0.14 -0.11 -0.04 0.24 0.00 0.00 174.94 175.17 1p3b s MET 720 N -2.06 1.13 0.33 0.37 -1.94 -1.26 -5.03 119.30 110.84 1p3b s MET 720 Ca 0.54 -1.49 0.12 0.00 -1.71 0.00 0.00 55.69 53.15 1p3b s MET 720 Cb -0.35 -0.74 1.02 0.00 2.01 0.00 0.00 34.83 36.77 1p3b s MET 720 CO 0.45 0.10 1.66 -1.35 -0.01 0.00 0.00 175.02 175.87 1p3b h PRO 721 N 2.72 0.32 -0.10 2.03 0.11 -2.01 0.42 132.00 135.49 1p3b h PRO 721 Ca -0.37 -0.02 0.03 0.00 0.11 0.00 0.00 66.00 65.75 1p3b h PRO 721 Cb 1.20 -0.07 -0.00 0.00 0.11 0.00 0.00 31.00 32.23 1p3b h PRO 721 CO 0.63 0.21 0.10 1.57 -0.21 0.00 0.00 178.00 180.30 1p3b h LYS 722 N 0.33 0.00 -0.02 1.05 2.10 -1.99 -1.19 116.57 116.85 1p3b h LYS 722 Ca 0.70 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 59.33 1p3b h LYS 722 Cb 1.57 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.90 1p3b h LYS 722 CO -0.61 0.00 -0.06 -0.44 -2.00 0.00 0.00 179.45 176.34 1p3b h ASP 723 N 0.00 0.09 -0.94 7.07 3.32 -0.52 -1.31 116.42 124.13 1p3b h ASP 723 Ca 0.05 -0.60 0.09 0.00 0.02 0.00 0.00 57.03 56.58 1p3b h ASP 723 Cb 0.25 -0.03 -0.07 0.00 0.22 0.00 0.00 39.33 39.70 1p3b h ASP 723 CO -0.00 0.68 0.59 0.40 -1.72 0.00 0.00 179.24 179.19 1p3b h ILE 724 N -0.49 1.00 0.52 0.35 2.04 -1.34 -1.44 117.51 118.15 1p3b h ILE 724 Ca -0.00 -0.35 -0.02 0.00 1.00 0.00 0.00 64.86 65.49 1p3b h ILE 724 Cb 0.67 -0.11 -0.01 0.00 -0.74 0.00 0.00 36.82 36.63 1p3b h ILE 724 CO 0.01 0.19 -0.34 1.56 0.00 0.00 0.00 178.15 179.57 1p3b h GLN 725 N 1.02 -0.79 -0.39 2.37 4.20 -1.15 -1.59 115.11 118.77 1p3b h GLN 725 Ca 0.43 0.05 0.06 0.00 0.06 0.00 0.00 58.65 59.26 1p3b h GLN 725 Cb 0.29 0.18 -0.05 0.00 0.30 0.00 0.00 27.48 28.20 1p3b h GLN 725 CO -0.21 -0.53 0.07 1.25 -0.67 0.00 0.00 178.83 178.74 1p3b h LEU 726 N -0.82 0.00 0.38 1.46 5.85 -0.83 0.45 115.31 121.79 1p3b h LEU 726 Ca -0.06 0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.72 1p3b h LEU 726 Cb 0.68 0.09 -0.03 0.00 0.37 0.00 0.00 40.66 41.77 1p3b h LEU 726 CO 0.04 0.04 -0.50 0.00 -0.34 0.00 0.00 178.44 177.68 1p3b h ALA 727 N 1.30 -1.06 -0.26 1.25 0.00 -1.16 0.84 119.26 120.18 1p3b h ALA 727 Ca 0.19 -0.16 0.04 0.00 0.00 0.00 0.00 54.91 54.98 1p3b h ALA 727 Cb 0.23 0.76 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 1p3b h ALA 727 CO -0.25 -1.14 0.18 0.00 0.00 0.00 0.00 179.25 178.03 1p3b h ARG 728 N -0.91 0.16 0.75 0.00 3.08 -0.84 1.17 114.38 117.79 1p3b h ARG 728 Ca -0.04 -0.01 -0.04 0.00 0.07 0.00 0.00 59.98 59.96 1p3b h ARG 728 Cb 0.82 -0.04 0.01 0.00 0.08 0.00 0.00 29.97 30.85 1p3b h ARG 728 CO -0.13 0.11 -0.36 -0.09 -1.07 0.00 0.00 179.97 178.43 1p3b h ARG 729 N 0.16 -0.97 -0.37 0.04 2.43 0.80 0.18 114.38 116.66 1p3b h ARG 729 Ca 0.11 0.07 -0.04 0.00 -0.81 0.00 0.00 59.98 59.31 1p3b h ARG 729 Cb 0.24 0.22 -0.02 0.00 -0.42 0.00 0.00 29.97 29.99 1p3b h ARG 729 CO -0.02 -0.64 0.06 0.82 -1.51 0.00 0.00 179.97 178.68 1p3b h ILE 730 N -1.21 1.19 -0.95 1.20 2.04 -0.19 -1.71 117.51 117.87 1p3b h ILE 730 Ca -0.10 -0.70 0.11 0.00 1.00 0.00 0.00 64.86 65.17 1p3b h ILE 730 Cb 0.77 0.84 -0.07 0.00 -0.74 0.00 0.00 36.82 37.62 1p3b h ILE 730 CO 0.17 0.25 0.61 0.03 0.00 0.00 0.00 178.15 179.20 1p3b h ARG 731 N 0.54 0.92 0.00 2.37 3.08 0.14 -3.46 114.38 117.98 1p3b h ARG 731 Ca 0.12 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.12 1p3b h ARG 731 Cb 0.26 -0.21 0.00 0.00 0.08 0.00 0.00 29.97 30.11 1p3b h ARG 731 CO 0.00 0.61 0.00 0.41 -1.07 0.00 0.00 179.97 179.92 1p3b n GLY 732 N -1.38 1.69 0.66 0.04 0.00 -0.64 -5.01 105.19 100.54 1p3b n GLY 732 Ca 0.17 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.31 1p3b n GLY 732 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1p3b n GLU 733 N -0.61 1.70 -0.42 1.61 1.02 0.57 -4.52 120.64 119.99 1p3b n GLU 733 Ca 0.00 -1.33 -0.01 0.00 -0.02 0.00 0.00 57.16 55.80 1p3b n GLU 733 Cb 0.00 -1.47 -0.01 0.00 -0.02 0.00 0.00 31.44 29.94 1p3b n GLU 733 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 1p3b n ARG 734 N 0.51 0.00 0.00 3.49 1.85 -1.17 -4.95 116.66 116.39 1p3b n ARG 734 Ca 0.13 -0.12 0.00 0.00 -1.00 0.00 0.00 57.85 56.86 1p3b n ARG 734 Cb 0.50 0.09 0.00 0.00 -1.05 0.00 0.00 32.46 32.00 1p3b n ARG 734 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62