#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1it3 s ILE 602 N 0.00 5.04 0.12 0.52 1.01 -1.26 -4.76 121.20 121.88 1it3 s ILE 602 Ca 0.00 0.60 0.09 0.00 0.00 0.00 0.00 60.65 61.34 1it3 s ILE 602 Cb 0.00 -3.67 -0.04 0.00 0.01 0.00 0.00 42.46 38.76 1it3 s ILE 602 CO 0.00 0.35 -0.23 -0.63 0.00 0.00 0.00 174.94 174.43 1it3 s ILE 603 N -1.33 1.93 -0.01 2.92 1.09 -1.26 -5.03 121.20 119.50 1it3 s ILE 603 Ca 0.32 -1.68 0.02 0.00 -1.10 0.00 0.00 60.65 58.20 1it3 s ILE 603 Cb -0.15 -1.76 0.03 0.00 -1.06 0.00 0.00 42.46 39.52 1it3 s ILE 603 CO 0.17 -0.05 0.86 -0.90 -0.10 0.00 0.00 174.94 174.92 1it3 n ASP 604 N 0.89 1.30 -3.58 3.58 3.85 -1.26 -4.05 116.55 117.28 1it3 n ASP 604 Ca -0.18 -1.78 -0.16 0.00 -0.71 0.00 0.00 54.79 51.96 1it3 n ASP 604 Cb 0.54 -0.05 -0.06 0.00 -1.35 0.00 0.00 41.12 40.20 1it3 n ASP 604 CO 0.00 0.00 0.00 -1.10 -1.01 0.00 0.00 177.20 175.09 1it3 s GLN 605 N -0.80 0.98 0.00 0.11 -0.21 -1.26 -4.07 119.66 114.41 1it3 s GLN 605 Ca 0.03 -0.01 0.00 0.00 0.02 0.00 0.00 55.36 55.40 1it3 s GLN 605 Cb 0.02 0.45 0.00 0.00 1.00 0.00 0.00 33.01 34.49 1it3 s GLN 605 CO 0.00 -0.32 0.00 0.41 -2.12 0.00 0.00 175.29 173.26 1it3 n GLY 606 N 0.79 -1.05 3.68 3.09 0.00 -1.26 -5.02 105.19 105.43 1it3 n GLY 606 Ca -0.19 -2.21 -0.43 0.00 0.00 0.00 0.00 46.02 43.18 1it3 n GLY 606 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1it3 n PRO 607 N -0.25 2.07 -2.28 1.61 -0.04 -1.26 -4.89 135.00 129.95 1it3 n PRO 607 Ca 0.00 0.73 -0.43 0.00 -0.04 0.00 0.00 63.50 63.76 1it3 n PRO 607 Cb 0.00 -2.33 -0.02 0.00 -0.04 0.00 0.00 33.50 31.10 1it3 n PRO 607 CO 0.00 0.00 0.00 -1.17 -0.04 0.00 0.00 175.50 174.29 1it3 s LEU 608 N -0.54 4.20 0.76 1.53 2.96 -1.26 -4.99 118.68 121.34 1it3 s LEU 608 Ca 0.60 1.84 -0.14 0.00 -0.22 0.00 0.00 54.13 56.21 1it3 s LEU 608 Cb -0.60 -3.54 0.05 0.00 0.50 0.00 0.00 46.19 42.61 1it3 s LEU 608 CO 0.57 -0.84 1.20 -2.84 -1.32 0.00 0.00 176.35 173.12 1it3 s PRO 609 N 3.73 1.98 -0.09 0.98 0.02 -1.26 -5.02 135.00 135.34 1it3 s PRO 609 Ca 0.61 1.72 0.03 0.00 0.02 0.00 0.00 61.00 63.38 1it3 s PRO 609 Cb -0.25 -1.82 -0.01 0.00 0.02 0.00 0.00 34.50 32.44 1it3 s PRO 609 CO 0.20 -1.95 -0.18 0.95 -0.33 0.00 0.00 177.00 175.68 1it3 s THR 610 N -2.09 2.63 -0.24 0.99 -4.23 -1.26 -4.92 115.64 106.51 1it3 s THR 610 Ca 0.73 -0.84 -0.29 0.00 -1.18 0.00 0.00 61.69 60.11 1it3 s THR 610 Cb -0.28 -2.04 0.01 0.00 1.34 0.00 0.00 72.50 71.53 1it3 s THR 610 CO 0.47 0.56 1.10 -0.76 -0.54 0.00 0.00 174.62 175.46 1it3 s LEU 611 N -0.04 4.06 0.58 4.79 1.02 -1.26 -5.03 118.68 122.81 1it3 s LEU 611 Ca -0.05 1.35 -0.15 0.00 0.02 0.00 0.00 54.13 55.30 1it3 s LEU 611 Cb -0.14 -3.54 -0.05 0.00 0.02 0.00 0.00 46.19 42.48 1it3 s LEU 611 CO 0.04 -0.76 1.03 -0.89 0.02 0.00 0.00 176.35 175.79 1it3 s THR 612 N 3.43 4.19 0.39 5.49 2.01 -1.26 -4.83 115.64 125.06 1it3 s THR 612 Ca 0.47 0.96 0.09 0.00 0.31 0.00 0.00 61.69 63.52 1it3 s THR 612 Cb -0.16 -3.55 0.31 0.00 0.01 0.00 0.00 72.50 69.11 1it3 s THR 612 CO 0.11 -0.69 1.96 0.44 -0.69 0.00 0.00 174.62 175.75 1it3 h ASP 613 N 0.36 0.55 0.87 3.53 3.32 -1.99 0.28 116.42 123.34 1it3 h ASP 613 Ca -0.46 0.01 -0.07 0.00 0.02 0.00 0.00 57.03 56.53 1it3 h ASP 613 Cb 1.20 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 40.64 1it3 h ASP 613 CO 0.59 0.34 -0.31 1.23 -1.72 0.00 0.00 179.24 179.37 1it3 h GLY 614 N 0.62 0.00 0.26 2.75 0.00 -2.00 -2.52 103.07 102.19 1it3 h GLY 614 Ca 0.31 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.62 1it3 h GLY 614 CO -0.10 0.00 -0.07 -0.55 0.00 0.00 0.00 176.54 175.82 1it3 h ASP 615 N 0.00 0.06 -0.24 0.19 3.32 -0.90 -2.46 116.42 116.39 1it3 h ASP 615 Ca -0.00 -0.80 0.05 0.00 0.02 0.00 0.00 57.03 56.30 1it3 h ASP 615 Cb 0.83 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 40.35 1it3 h ASP 615 CO 0.04 0.85 0.17 0.11 -1.72 0.00 0.00 179.24 178.68 1it3 h LYS 616 N -0.72 0.10 -0.03 3.56 1.79 -0.90 -0.85 116.57 119.52 1it3 h LYS 616 Ca -0.01 -0.01 -0.04 0.00 -2.18 0.00 0.00 60.65 58.42 1it3 h LYS 616 Cb 0.86 -0.02 0.00 0.00 -1.58 0.00 0.00 32.23 31.49 1it3 h LYS 616 CO 0.01 0.07 -0.12 -0.22 -1.08 0.00 0.00 179.45 178.10 1it3 h LYS 617 N 0.10 0.14 0.00 3.15 3.11 -1.47 -0.68 116.57 120.91 1it3 h LYS 617 Ca 0.11 -0.11 -0.02 0.00 -2.81 0.00 0.00 60.65 57.82 1it3 h LYS 617 Cb 0.30 0.02 -0.00 0.00 -1.00 0.00 0.00 32.23 31.55 1it3 h LYS 617 CO -0.01 0.76 -0.08 0.00 -2.81 0.00 0.00 179.45 177.30 1it3 h ALA 618 N 0.38 1.66 0.08 5.00 0.00 -0.93 -2.04 119.26 123.41 1it3 h ALA 618 Ca -0.01 -0.08 -0.12 0.00 0.00 0.00 0.00 54.91 54.71 1it3 h ALA 618 Cb 0.78 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.57 1it3 h ALA 618 CO 0.03 0.10 -0.53 0.82 0.00 0.00 0.00 179.25 179.67 1it3 h ILE 619 N 0.00 1.59 0.00 0.00 2.04 -1.13 -3.28 117.51 116.73 1it3 h ILE 619 Ca -0.00 -2.41 0.00 0.00 1.00 0.00 0.00 64.86 63.45 1it3 h ILE 619 Cb 0.17 3.19 0.00 0.00 -0.74 0.00 0.00 36.82 39.44 1it3 h ILE 619 CO 0.01 0.67 0.00 0.59 0.00 0.00 0.00 178.15 179.42 1it3 n ASN 620 N -4.30 0.64 0.03 1.72 3.02 -0.27 -2.33 115.26 113.77 1it3 n ASN 620 Ca -0.12 0.70 -0.19 0.00 -0.03 0.00 0.00 54.58 54.94 1it3 n ASN 620 Cb 0.69 -0.82 -0.13 0.00 -0.61 0.00 0.00 39.78 38.91 1it3 n ASN 620 CO 0.00 0.00 0.00 0.50 -2.62 0.00 0.00 177.26 175.14 1it3 h LYS 621 N 0.00 0.36 0.06 3.52 3.64 -1.45 -3.38 116.57 119.31 1it3 h LYS 621 Ca 0.00 -0.48 -0.19 0.00 -1.27 0.00 0.00 60.65 58.72 1it3 h LYS 621 Cb 0.24 0.16 0.02 0.00 -0.41 0.00 0.00 32.23 32.24 1it3 h LYS 621 CO 0.00 1.17 -0.76 0.82 -2.27 0.00 0.00 179.45 178.41 1it3 h ILE 622 N -0.23 1.43 -0.73 2.00 2.04 -1.56 -3.40 117.51 117.07 1it3 h ILE 622 Ca -0.11 -2.27 0.14 0.00 1.00 0.00 0.00 64.86 63.62 1it3 h ILE 622 Cb 1.48 2.79 -0.14 0.00 -0.74 0.00 0.00 36.82 40.21 1it3 h ILE 622 CO 0.14 0.66 -0.21 -0.25 0.00 0.00 0.00 178.15 178.49 1it3 h TRP 623 N -0.12 -0.46 -0.97 1.37 -0.00 -1.64 -2.07 115.95 112.06 1it3 h TRP 623 Ca -0.11 0.07 0.17 0.00 -0.00 0.00 0.00 58.89 59.02 1it3 h TRP 623 Cb 1.51 0.32 -0.09 0.00 -0.00 0.00 0.00 29.16 30.90 1it3 h TRP 623 CO 0.16 -0.33 0.61 -1.35 -0.00 0.00 0.00 178.44 177.53 1it3 h PRO 624 N -0.02 0.71 0.00 2.65 0.11 -1.76 0.24 132.00 133.92 1it3 h PRO 624 Ca 0.34 -0.04 -0.00 0.00 0.11 0.00 0.00 66.00 66.41 1it3 h PRO 624 Cb 0.54 -0.16 -0.00 0.00 0.11 0.00 0.00 31.00 31.49 1it3 h PRO 624 CO -0.76 0.47 -0.02 0.87 -0.21 0.00 0.00 178.00 178.35 1it3 h LYS 625 N 0.73 0.00 0.04 1.05 1.57 -1.62 -2.85 116.57 115.49 1it3 h LYS 625 Ca 0.52 0.00 -0.24 0.00 -1.87 0.00 0.00 60.65 59.06 1it3 h LYS 625 Cb 0.84 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.13 1it3 h LYS 625 CO -0.28 0.02 -1.28 0.82 -0.57 0.00 0.00 179.45 178.16 1it3 h ILE 626 N 0.00 0.98 0.00 1.86 1.08 -0.52 -3.36 117.51 117.55 1it3 h ILE 626 Ca -0.00 -2.26 0.00 0.00 -0.39 0.00 0.00 64.86 62.21 1it3 h ILE 626 Cb 0.58 2.48 0.00 0.00 -3.07 0.00 0.00 36.82 36.81 1it3 h ILE 626 CO 0.00 0.51 0.00 0.00 -0.69 0.00 0.00 178.15 177.97 1it3 n TYR 627 N -4.21 0.00 0.20 1.37 0.18 -0.39 -2.04 117.16 112.28 1it3 n TYR 627 Ca -0.28 0.00 0.05 0.00 1.88 0.00 0.00 57.90 59.54 1it3 n TYR 627 Cb 0.76 -0.35 0.49 0.00 -0.38 0.00 0.00 39.34 39.86 1it3 n TYR 627 CO 0.00 0.00 0.00 -0.22 -2.08 0.00 0.00 176.86 174.56 1it3 h LYS 628 N 0.00 0.07 -1.12 -3.48 3.64 -1.65 -2.31 116.57 111.72 1it3 h LYS 628 Ca 0.00 -0.01 -0.50 0.00 -1.27 0.00 0.00 60.65 58.87 1it3 h LYS 628 Cb 0.25 -0.01 -0.42 0.00 -0.41 0.00 0.00 32.23 31.65 1it3 h LYS 628 CO 0.00 0.21 -0.89 -1.91 -2.27 0.00 0.00 179.45 174.59 1it3 n GLU 629 N -4.34 2.83 -0.31 1.90 4.07 -0.87 -4.90 120.64 119.02 1it3 n GLU 629 Ca -0.02 -4.07 0.12 0.00 -0.06 0.00 0.00 57.16 53.13 1it3 n GLU 629 Cb 0.23 -1.98 0.35 0.00 -0.06 0.00 0.00 31.44 29.97 1it3 n GLU 629 CO 0.00 0.00 0.00 0.10 -0.06 0.00 0.00 177.13 177.17 1it3 h TYR 630 N 2.58 0.93 -0.04 4.31 -0.00 -1.25 -2.21 116.97 121.28 1it3 h TYR 630 Ca 0.19 0.03 -0.01 0.00 0.00 0.00 0.00 58.73 58.94 1it3 h TYR 630 Cb 1.15 -0.29 -0.00 0.00 0.00 0.00 0.00 36.73 37.59 1it3 h TYR 630 CO 0.73 0.31 -0.01 0.93 -0.00 0.00 0.00 178.16 180.12 1it3 h GLU 631 N 0.75 0.08 -0.02 0.10 5.08 -1.89 -1.08 114.58 117.60 1it3 h GLU 631 Ca 0.49 -0.03 0.02 0.00 -1.00 0.00 0.00 59.36 58.84 1it3 h GLU 631 Cb 0.75 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.97 1it3 h GLU 631 CO -0.26 0.41 -0.10 0.37 -1.00 0.00 0.00 179.01 178.43 1it3 h GLN 632 N -0.25 -0.16 0.21 2.33 4.15 -1.86 -2.45 115.11 117.07 1it3 h GLN 632 Ca 0.01 0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.43 1it3 h GLN 632 Cb 0.38 0.04 0.00 0.00 0.21 0.00 0.00 27.48 28.10 1it3 h GLN 632 CO 0.00 -0.11 -0.10 1.88 -1.93 0.00 0.00 178.83 178.58 1it3 h TYR 633 N -0.17 -0.26 -0.63 3.99 -1.99 -1.45 -2.56 116.97 113.91 1it3 h TYR 633 Ca 0.05 -0.01 0.09 0.00 2.00 0.00 0.00 58.73 60.86 1it3 h TYR 633 Cb 0.23 0.09 -0.07 0.00 2.00 0.00 0.00 36.73 38.97 1it3 h TYR 633 CO -0.18 -0.01 0.27 0.66 -0.00 0.00 0.00 178.16 178.90 1it3 h SER 634 N -0.48 0.30 -0.49 3.88 4.64 -1.19 -0.46 113.55 119.75 1it3 h SER 634 Ca -0.03 0.07 -0.02 0.00 -0.47 0.00 0.00 61.79 61.35 1it3 h SER 634 Cb 0.36 0.03 -0.02 0.00 -0.31 0.00 0.00 62.40 62.46 1it3 h SER 634 CO 0.05 0.18 0.24 0.25 -0.87 0.00 0.00 176.83 176.68 1it3 h LEU 635 N 0.47 0.63 -1.20 5.97 6.46 -1.46 -2.38 115.31 123.80 1it3 h LEU 635 Ca 0.32 -0.12 -0.08 0.00 -0.12 0.00 0.00 57.88 57.88 1it3 h LEU 635 Cb 0.36 -0.16 -0.01 0.00 -0.73 0.00 0.00 40.66 40.12 1it3 h LEU 635 CO -0.29 0.57 -0.29 0.78 -0.62 0.00 0.00 178.44 178.59 1it3 h ASN 636 N 0.65 0.17 -0.18 1.25 2.35 -0.95 -0.93 115.58 117.94 1it3 h ASN 636 Ca 0.17 -0.05 -0.04 0.00 -0.55 0.00 0.00 56.30 55.82 1it3 h ASN 636 Cb 0.10 -0.05 -0.01 0.00 0.05 0.00 0.00 38.32 38.42 1it3 h ASN 636 CO -0.02 0.47 -0.06 0.40 -1.65 0.00 0.00 177.43 176.57 1it3 h ILE 637 N 0.15 1.30 -0.22 2.81 2.04 -0.85 -2.41 117.51 120.33 1it3 h ILE 637 Ca 0.02 -1.06 -0.09 0.00 1.00 0.00 0.00 64.86 64.73 1it3 h ILE 637 Cb 0.61 1.62 -0.00 0.00 -0.74 0.00 0.00 36.82 38.30 1it3 h ILE 637 CO 0.04 0.32 -0.20 0.25 0.00 0.00 0.00 178.15 178.56 1it3 h LEU 638 N 0.06 0.56 -0.55 1.44 5.85 -1.29 -2.18 115.31 119.20 1it3 h LEU 638 Ca 0.04 -0.47 0.06 0.00 0.84 0.00 0.00 57.88 58.35 1it3 h LEU 638 Cb 0.52 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 41.34 1it3 h LEU 638 CO 0.02 0.91 0.27 -0.07 -0.34 0.00 0.00 178.44 179.23 1it3 h LEU 639 N 0.22 0.37 -0.94 2.25 3.38 -1.23 -0.60 115.31 118.76 1it3 h LEU 639 Ca 0.04 0.04 -0.05 0.00 0.09 0.00 0.00 57.88 57.99 1it3 h LEU 639 Cb 0.75 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.44 1it3 h LEU 639 CO 0.05 0.25 0.15 -0.09 0.09 0.00 0.00 178.44 178.89 1it3 h ARG 640 N 0.51 0.92 -0.34 1.13 9.65 -1.40 0.17 114.38 125.03 1it3 h ARG 640 Ca 0.25 -0.19 -0.02 0.00 -1.10 0.00 0.00 59.98 58.92 1it3 h ARG 640 Cb 0.19 -0.14 -0.02 0.00 -1.39 0.00 0.00 29.97 28.62 1it3 h ARG 640 CO -0.19 0.82 0.14 0.35 2.80 0.00 0.00 179.97 183.89 1it3 h PHE 641 N 0.89 0.51 -0.06 2.20 3.57 -0.69 -1.43 116.94 121.93 1it3 h PHE 641 Ca 0.19 -0.04 -0.05 0.00 3.53 0.00 0.00 57.97 61.61 1it3 h PHE 641 Cb 0.31 -0.15 -0.01 0.00 2.79 0.00 0.00 35.95 38.88 1it3 h PHE 641 CO 0.02 0.47 -0.20 -0.07 -2.23 0.00 0.00 178.31 176.30 1it3 h LEU 642 N 0.40 0.09 -0.05 0.59 3.38 -0.70 0.65 115.31 119.67 1it3 h LEU 642 Ca 0.11 -0.02 -0.23 0.00 0.09 0.00 0.00 57.88 57.83 1it3 h LEU 642 Cb 0.17 -0.02 0.02 0.00 0.09 0.00 0.00 40.66 40.92 1it3 h LEU 642 CO -0.01 0.30 -0.87 0.50 0.09 0.00 0.00 178.44 178.45 1it3 h LYS 643 N 0.09 0.68 0.00 1.13 3.64 -0.56 -3.03 116.57 118.52 1it3 h LYS 643 Ca 0.02 -0.66 0.00 0.00 -1.27 0.00 0.00 60.65 58.73 1it3 h LYS 643 Cb 0.42 0.17 0.00 0.00 -0.41 0.00 0.00 32.23 32.41 1it3 h LYS 643 CO 0.03 1.26 -0.72 0.00 -2.27 0.00 0.00 179.45 177.75 1it3 n PHE 645 N -2.18 1.35 0.15 0.00 3.01 0.21 -4.97 117.46 115.02 1it3 n PHE 645 Ca 0.03 -3.83 0.17 0.00 1.01 0.00 0.00 57.45 54.83 1it3 n PHE 645 Cb 0.46 -0.44 0.75 0.00 -0.01 0.00 0.00 39.48 40.24 1it3 n PHE 645 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1it3 h PRO 646 N 3.63 0.00 0.00 -1.08 0.13 -1.72 -1.32 132.00 131.65 1it3 h PRO 646 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 1it3 h PRO 646 Cb 0.80 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.93 1it3 h PRO 646 CO 0.61 0.00 0.00 1.96 -0.23 0.00 0.00 178.00 180.34 1it3 h GLN 647 N 0.00 0.00 0.00 0.86 1.08 -1.93 -2.67 115.11 112.45 1it3 h GLN 647 Ca 0.13 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.33 1it3 h GLN 647 Cb 0.60 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.03 1it3 h GLN 647 CO -0.00 0.00 -0.24 0.00 -0.95 0.00 0.00 178.83 177.63 1it3 h ALA 648 N 2.18 0.87 0.00 3.87 0.00 -1.60 -3.29 119.26 121.29 1it3 h ALA 648 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1it3 h ALA 648 Cb 0.38 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.17 1it3 h ALA 648 CO 0.00 0.00 -0.01 0.37 0.00 0.00 0.00 179.25 179.61 1it3 h GLN 649 N 0.00 0.00 0.00 0.00 4.15 -1.60 -1.43 115.11 116.22 1it3 h GLN 649 Ca 0.00 0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.41 1it3 h GLN 649 Cb 0.93 0.00 -0.00 0.00 0.21 0.00 0.00 27.48 28.62 1it3 h GLN 649 CO 0.00 0.01 -0.06 0.00 -1.93 0.00 0.00 178.83 176.85 1it3 h ALA 650 N 1.99 0.98 0.00 3.38 0.00 -1.76 -2.97 119.26 120.88 1it3 h ALA 650 Ca -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1it3 h ALA 650 Cb 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.88 1it3 h ALA 650 CO 0.00 0.08 0.00 0.43 0.00 0.00 0.00 179.25 179.76 1it3 n SER 651 N -3.14 0.00 -3.96 0.00 7.64 -0.54 -4.29 113.62 109.33 1it3 n SER 651 Ca 0.02 -0.20 -0.30 0.00 1.01 0.00 0.00 58.87 59.40 1it3 n SER 651 Cb 0.43 -0.20 -0.12 0.00 -1.01 0.00 0.00 64.21 63.30 1it3 n SER 651 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 1it3 s PHE 652 N -2.41 3.45 0.37 1.43 0.40 -1.12 -4.97 117.98 115.13 1it3 s PHE 652 Ca 0.23 -3.19 0.13 0.00 -0.60 0.00 0.00 56.93 53.50 1it3 s PHE 652 Cb 0.14 -2.86 0.94 0.00 0.51 0.00 0.00 43.02 41.76 1it3 s PHE 652 CO 0.30 -0.66 1.82 -1.00 0.70 0.00 0.00 175.22 176.37 1it3 h PRO 653 N 6.01 0.54 0.00 0.24 0.13 -1.84 -2.08 132.00 135.00 1it3 h PRO 653 Ca 0.05 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 65.15 1it3 h PRO 653 Cb 0.83 -0.12 0.00 0.00 0.13 0.00 0.00 31.00 31.84 1it3 h PRO 653 CO 0.72 0.36 0.00 1.63 -0.23 0.00 0.00 178.00 180.48 1it3 n LYS 654 N -4.61 0.00 -3.66 0.86 5.02 -1.26 -4.52 118.16 109.99 1it3 n LYS 654 Ca 0.21 0.44 -0.08 0.00 -2.02 0.00 0.00 58.31 56.86 1it3 n LYS 654 Cb 0.66 -1.50 -0.08 0.00 -0.02 0.00 0.00 35.03 34.08 1it3 n LYS 654 CO 0.00 0.00 0.00 -0.59 -0.52 0.00 0.00 177.40 176.29 1it3 s PHE 655 N -3.00 -0.91 -0.36 2.13 -0.12 -0.78 -4.89 117.98 110.04 1it3 s PHE 655 Ca 0.02 1.81 -0.01 0.00 -0.05 0.00 0.00 56.93 58.69 1it3 s PHE 655 Cb 0.02 0.50 0.26 0.00 -0.63 0.00 0.00 43.02 43.17 1it3 s PHE 655 CO 0.07 -0.48 1.15 0.43 -0.05 0.00 0.00 175.22 176.35 1it3 n SER 656 N 4.52 -1.63 -3.26 1.98 7.64 -1.26 -4.69 113.62 116.92 1it3 n SER 656 Ca -0.19 -1.97 -0.19 0.00 1.01 0.00 0.00 58.87 57.53 1it3 n SER 656 Cb 0.56 0.92 -0.06 0.00 -1.01 0.00 0.00 64.21 64.62 1it3 n SER 656 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1it3 n THR 657 N 1.69 0.00 -1.67 0.44 -2.24 -1.26 -5.09 114.28 106.14 1it3 n THR 657 Ca 0.04 -1.88 -0.50 0.00 -2.27 0.00 0.00 64.05 59.45 1it3 n THR 657 Cb 0.68 0.72 -0.05 0.00 -2.10 0.00 0.00 70.33 69.58 1it3 n THR 657 CO 0.00 0.00 0.00 2.29 -0.57 0.00 0.00 175.07 176.79 1it3 n LYS 658 N -0.69 1.90 -0.51 -0.78 2.85 -1.26 -4.80 118.16 114.87 1it3 n LYS 658 Ca -0.03 0.69 0.39 0.00 -1.05 0.00 0.00 58.31 58.31 1it3 n LYS 658 Cb 0.48 -2.47 0.60 0.00 -0.65 0.00 0.00 35.03 33.00 1it3 n LYS 658 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 1it3 n LYS 659 N 5.13 -0.00 0.00 -1.58 4.76 -1.26 0.25 118.16 125.45 1it3 n LYS 659 Ca 0.21 0.84 0.00 0.00 -2.87 0.00 0.00 58.31 56.49 1it3 n LYS 659 Cb 0.25 -1.89 0.00 0.00 -1.84 0.00 0.00 35.03 31.56 1it3 n LYS 659 CO 0.00 0.00 0.00 -1.13 -1.37 0.00 0.00 177.40 174.90 1it3 n SER 660 N -3.58 0.00 -0.01 4.39 3.41 -1.26 -2.80 113.62 113.78 1it3 n SER 660 Ca 0.33 0.42 -0.00 0.00 -0.26 0.00 0.00 58.87 59.36 1it3 n SER 660 Cb 1.47 -0.42 -0.00 0.00 -0.26 0.00 0.00 64.21 65.00 1it3 n SER 660 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 175.04 173.75 1it3 h ASN 661 N 0.00 0.00 0.00 4.04 -1.24 -0.53 -3.44 115.58 114.41 1it3 h ASN 661 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.01 1it3 h ASN 661 Cb 0.01 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.06 1it3 h ASN 661 CO 0.00 0.08 0.00 0.18 -1.29 0.00 0.00 177.43 176.40 1it3 n LEU 662 N -2.42 0.00 0.00 0.34 4.32 -1.12 0.65 117.00 118.77 1it3 n LEU 662 Ca -0.00 0.00 0.04 0.00 -0.02 0.00 0.00 56.01 56.03 1it3 n LEU 662 Cb 0.00 0.00 0.19 0.00 -1.62 0.00 0.00 43.42 41.99 1it3 n LEU 662 CO 0.00 0.00 0.59 -1.84 -1.22 0.00 0.00 177.39 174.92 1it3 n GLU 663 N -0.19 0.07 -0.02 3.23 0.00 -1.26 -1.76 120.64 120.70 1it3 n GLU 663 Ca 0.00 0.28 0.02 0.00 0.00 0.00 0.00 57.16 57.46 1it3 n GLU 663 Cb 0.00 -1.50 0.03 0.00 0.00 0.00 0.00 31.44 29.97 1it3 n GLU 663 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 1it3 n GLN 664 N -1.38 0.51 -3.16 3.44 6.02 0.21 -4.98 117.38 118.05 1it3 n GLN 664 Ca 0.03 -1.03 -0.41 0.00 -0.01 0.00 0.00 57.00 55.58 1it3 n GLN 664 Cb 0.08 -1.10 -0.07 0.00 1.02 0.00 0.00 30.24 30.17 1it3 n GLN 664 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 177.06 176.39 1it3 s ASP 665 N -0.55 6.45 0.47 1.08 -1.08 -0.72 -4.96 116.67 117.35 1it3 s ASP 665 Ca 0.07 0.35 0.17 0.00 -0.52 0.00 0.00 52.55 52.62 1it3 s ASP 665 Cb 0.04 -2.31 1.16 0.00 -1.46 0.00 0.00 42.92 40.35 1it3 s ASP 665 CO 0.06 -0.45 1.99 -0.65 0.52 0.00 0.00 175.17 176.64 1it3 h PRO 666 N 8.22 0.25 0.00 4.34 0.11 -1.93 -1.10 132.00 141.90 1it3 h PRO 666 Ca -0.27 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.76 1it3 h PRO 666 Cb 1.12 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.17 1it3 h PRO 666 CO 0.78 0.17 -0.28 0.93 -0.21 0.00 0.00 178.00 179.39 1it3 h GLU 667 N 0.26 0.00 -0.04 1.05 4.39 -1.93 -0.61 114.58 117.71 1it3 h GLU 667 Ca 0.25 0.00 -0.25 0.00 0.34 0.00 0.00 59.36 59.70 1it3 h GLU 667 Cb 0.65 0.00 0.02 0.00 -0.10 0.00 0.00 28.75 29.32 1it3 h GLU 667 CO -0.05 0.28 -0.95 0.28 -1.16 0.00 0.00 179.01 177.40 1it3 h VAL 668 N 0.00 1.29 -0.44 3.13 2.07 -1.49 -2.49 116.25 118.31 1it3 h VAL 668 Ca -0.00 -2.17 -0.10 0.00 0.82 0.00 0.00 66.70 65.25 1it3 h VAL 668 Cb 0.76 2.30 -0.01 0.00 -1.52 0.00 0.00 31.29 32.81 1it3 h VAL 668 CO 0.04 0.67 -0.12 0.11 0.02 0.00 0.00 177.57 178.29 1it3 h LYS 669 N 0.40 0.86 -0.49 1.57 1.57 -1.28 -1.45 116.57 117.76 1it3 h LYS 669 Ca -0.11 -0.34 -0.08 0.00 -1.87 0.00 0.00 60.65 58.26 1it3 h LYS 669 Cb 1.60 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 33.85 1it3 h LYS 669 CO 0.19 0.97 -0.01 1.25 -0.57 0.00 0.00 179.45 181.29 1it3 h HIS 670 N 0.70 0.87 -0.16 -1.35 2.76 -1.14 -1.97 115.15 114.86 1it3 h HIS 670 Ca 0.11 -0.13 -0.20 0.00 -2.20 0.00 0.00 60.37 57.96 1it3 h HIS 670 Cb 0.66 -0.24 0.01 0.00 1.55 0.00 0.00 27.41 29.39 1it3 h HIS 670 CO 0.05 0.80 -0.67 0.37 -1.30 0.00 0.00 177.93 177.18 1it3 h GLN 671 N 0.76 0.74 -0.89 5.26 5.75 -1.34 -1.77 115.11 123.62 1it3 h GLN 671 Ca 0.15 -0.58 0.05 0.00 -0.15 0.00 0.00 58.65 58.12 1it3 h GLN 671 Cb 0.47 0.11 -0.06 0.00 1.07 0.00 0.00 27.48 29.07 1it3 h GLN 671 CO 0.02 1.19 0.56 0.00 -2.65 0.00 0.00 178.83 177.96 1it3 h ALA 672 N 0.55 1.22 0.00 3.38 0.00 -1.15 -0.35 119.26 122.90 1it3 h ALA 672 Ca -0.04 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.75 1it3 h ALA 672 Cb 1.30 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 1it3 h ALA 672 CO 0.14 0.35 -0.47 0.28 0.00 0.00 0.00 179.25 179.55 1it3 h VAL 673 N 1.05 1.15 -0.14 0.00 2.07 -1.30 -2.09 116.25 116.99 1it3 h VAL 673 Ca 0.38 -1.71 -0.18 0.00 0.82 0.00 0.00 66.70 66.01 1it3 h VAL 673 Cb 0.12 1.97 -0.00 0.00 -1.52 0.00 0.00 31.29 31.86 1it3 h VAL 673 CO -0.16 0.46 -0.66 0.58 0.02 0.00 0.00 177.57 177.81 1it3 h VAL 674 N 0.00 1.34 -0.32 2.57 2.07 -0.19 -0.85 116.25 120.87 1it3 h VAL 674 Ca -0.00 -1.97 -0.13 0.00 0.82 0.00 0.00 66.70 65.41 1it3 h VAL 674 Cb 0.94 1.95 -0.00 0.00 -1.52 0.00 0.00 31.29 32.65 1it3 h VAL 674 CO 0.06 0.60 -0.32 0.40 0.02 0.00 0.00 177.57 178.33 1it3 h ILE 675 N 0.38 1.29 -0.08 4.57 2.04 -1.08 -2.97 117.51 121.66 1it3 h ILE 675 Ca -0.02 -1.49 -0.01 0.00 1.00 0.00 0.00 64.86 64.34 1it3 h ILE 675 Cb 1.23 1.52 -0.00 0.00 -0.74 0.00 0.00 36.82 38.83 1it3 h ILE 675 CO 0.12 0.49 0.02 0.15 0.00 0.00 0.00 178.15 178.93 1it3 h PHE 676 N 0.55 0.12 -0.35 1.37 3.57 -1.31 -2.61 116.94 118.28 1it3 h PHE 676 Ca 0.05 -0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.54 1it3 h PHE 676 Cb 0.90 -0.04 -0.02 0.00 2.79 0.00 0.00 35.95 39.59 1it3 h PHE 676 CO 0.07 0.27 0.22 -0.91 -2.23 0.00 0.00 178.31 175.73 1it3 h ASN 677 N -0.06 0.41 -0.48 0.41 2.35 -1.22 -1.55 115.58 115.45 1it3 h ASN 677 Ca 0.03 -0.02 -0.13 0.00 -0.55 0.00 0.00 56.30 55.63 1it3 h ASN 677 Cb 0.21 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 38.46 1it3 h ASN 677 CO -0.00 0.32 -0.20 0.50 -1.65 0.00 0.00 177.43 176.39 1it3 h LYS 678 N 0.48 0.99 -0.56 0.81 1.63 -1.36 -1.34 116.57 117.23 1it3 h LYS 678 Ca 0.13 -0.42 -0.07 0.00 -0.85 0.00 0.00 60.65 59.45 1it3 h LYS 678 Cb -0.03 -0.04 -0.02 0.00 -0.60 0.00 0.00 32.23 31.54 1it3 h LYS 678 CO -0.03 1.09 0.08 0.28 -3.45 0.00 0.00 179.45 177.42 1it3 h VAL 679 N 0.86 1.24 -0.52 2.00 2.07 -1.02 -1.65 116.25 119.24 1it3 h VAL 679 Ca 0.11 -0.95 -0.07 0.00 0.82 0.00 0.00 66.70 66.61 1it3 h VAL 679 Cb 0.78 0.74 -0.02 0.00 -1.52 0.00 0.00 31.29 31.26 1it3 h VAL 679 CO 0.06 0.35 0.05 -1.13 0.02 0.00 0.00 177.57 176.92 1it3 h ASN 680 N 0.84 0.80 -0.64 0.57 -0.73 -0.96 -1.60 115.58 113.87 1it3 h ASN 680 Ca 0.17 -0.18 -0.07 0.00 1.87 0.00 0.00 56.30 58.09 1it3 h ASN 680 Cb 0.40 -0.21 -0.03 0.00 0.27 0.00 0.00 38.32 38.75 1it3 h ASN 680 CO 0.01 0.84 0.13 -0.08 -0.37 0.00 0.00 177.43 177.96 1it3 h GLU 681 N 0.79 1.05 -0.50 6.67 4.81 -0.59 -1.49 114.58 125.32 1it3 h GLU 681 Ca 0.16 -0.27 -0.06 0.00 -0.13 0.00 0.00 59.36 59.07 1it3 h GLU 681 Cb 0.41 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.64 1it3 h GLU 681 CO 0.01 0.96 0.09 0.82 -0.73 0.00 0.00 179.01 180.16 1it3 h ILE 682 N 0.97 1.25 -0.64 2.32 2.04 -0.98 -2.82 117.51 119.64 1it3 h ILE 682 Ca 0.20 -0.91 -0.03 0.00 1.00 0.00 0.00 64.86 65.12 1it3 h ILE 682 Cb 0.40 0.87 -0.03 0.00 -0.74 0.00 0.00 36.82 37.32 1it3 h ILE 682 CO 0.01 0.33 0.27 0.40 0.00 0.00 0.00 178.15 179.15 1it3 h ILE 683 N 0.70 1.22 0.00 -0.67 2.04 -1.08 -1.40 117.51 118.33 1it3 h ILE 683 Ca 0.15 -0.67 0.00 0.00 1.00 0.00 0.00 64.86 65.34 1it3 h ILE 683 Cb 0.38 0.44 0.00 0.00 -0.74 0.00 0.00 36.82 36.90 1it3 h ILE 683 CO 0.01 0.27 0.00 0.59 0.00 0.00 0.00 178.15 179.02 1it3 n ASN 684 N -4.32 0.18 -0.05 1.72 4.13 -0.58 -2.99 115.26 113.35 1it3 n ASN 684 Ca 0.06 0.55 0.06 0.00 1.68 0.00 0.00 54.58 56.92 1it3 n ASN 684 Cb 0.16 -0.59 0.08 0.00 -1.54 0.00 0.00 39.78 37.89 1it3 n ASN 684 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 1it3 n SER 685 N -1.70 2.15 0.20 6.41 7.64 -0.55 -4.79 113.62 122.97 1it3 n SER 685 Ca 0.03 -2.60 0.16 0.00 1.01 0.00 0.00 58.87 57.47 1it3 n SER 685 Cb 0.16 -0.24 0.66 0.00 -1.01 0.00 0.00 64.21 63.77 1it3 n SER 685 CO 0.00 0.00 0.00 0.24 -3.01 0.00 0.00 175.04 172.27 1it3 h MET 686 N 0.00 0.00 0.00 1.43 2.86 -1.39 0.36 114.93 118.19 1it3 h MET 686 Ca 0.00 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.61 1it3 h MET 686 Cb 0.80 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.45 1it3 h MET 686 CO 0.00 0.00 -0.13 -0.44 1.06 0.00 0.00 176.91 177.40 1it3 h ASP 687 N 0.00 0.00 -3.43 1.22 3.32 -1.88 -3.38 116.42 112.27 1it3 h ASP 687 Ca 0.11 0.00 -0.68 0.00 0.02 0.00 0.00 57.03 56.48 1it3 h ASP 687 Cb 1.19 0.00 -0.37 0.00 0.22 0.00 0.00 39.33 40.37 1it3 h ASP 687 CO -0.00 0.13 -0.25 0.21 -1.72 0.00 0.00 179.24 177.61 1it3 s ASN 688 N -6.27 5.60 0.50 6.45 3.04 0.13 -4.89 114.94 119.51 1it3 s ASN 688 Ca 0.06 -3.62 0.25 0.00 0.04 0.00 0.00 52.86 49.59 1it3 s ASN 688 Cb 0.06 -1.84 1.35 0.00 -1.54 0.00 0.00 41.25 39.28 1it3 s ASN 688 CO 0.69 -0.19 2.05 1.56 -3.04 0.00 0.00 177.10 178.17 1it3 h GLN 689 N 6.03 0.00 -0.52 0.43 1.08 -1.75 -2.26 115.11 118.13 1it3 h GLN 689 Ca 0.13 0.00 -0.10 0.00 -1.45 0.00 0.00 58.65 57.22 1it3 h GLN 689 Cb 0.82 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 28.23 1it3 h GLN 689 CO 0.80 0.14 -0.08 0.93 -0.95 0.00 0.00 178.83 179.67 1it3 h GLU 690 N 0.00 0.97 -0.24 1.46 3.07 -1.93 -0.35 114.58 117.56 1it3 h GLU 690 Ca -0.00 -0.35 -0.07 0.00 -0.50 0.00 0.00 59.36 58.45 1it3 h GLU 690 Cb 0.35 -0.07 -0.01 0.00 -0.84 0.00 0.00 28.75 28.19 1it3 h GLU 690 CO 0.02 1.02 -0.11 1.49 -1.40 0.00 0.00 179.01 180.03 1it3 h GLU 691 N 0.84 0.50 -0.28 2.33 4.57 -1.79 -1.92 114.58 118.82 1it3 h GLU 691 Ca 0.14 -0.21 0.04 0.00 -1.18 0.00 0.00 59.36 58.15 1it3 h GLU 691 Cb 0.63 -0.02 -0.04 0.00 -0.16 0.00 0.00 28.75 29.16 1it3 h GLU 691 CO 0.04 0.75 0.03 0.82 -1.18 0.00 0.00 179.01 179.48 1it3 h ILE 692 N 0.22 0.83 -0.66 2.32 1.08 -1.33 0.74 117.51 120.71 1it3 h ILE 692 Ca 0.05 -0.04 0.07 0.00 -0.39 0.00 0.00 64.86 64.55 1it3 h ILE 692 Cb 0.60 0.70 -0.06 0.00 -3.07 0.00 0.00 36.82 34.99 1it3 h ILE 692 CO 0.03 0.02 0.35 0.40 -0.69 0.00 0.00 178.15 178.27 1it3 h ILE 693 N 0.13 0.93 0.16 -0.67 2.04 -0.96 -0.58 117.51 118.55 1it3 h ILE 693 Ca 0.13 -0.22 -0.01 0.00 1.00 0.00 0.00 64.86 65.77 1it3 h ILE 693 Cb 0.16 0.24 0.00 0.00 -0.74 0.00 0.00 36.82 36.47 1it3 h ILE 693 CO -0.20 0.12 -0.07 0.11 0.00 0.00 0.00 178.15 178.10 1it3 h LYS 694 N 0.64 -0.20 0.14 2.37 1.57 -0.77 -2.05 116.57 118.28 1it3 h LYS 694 Ca 0.30 0.01 0.01 0.00 -1.87 0.00 0.00 60.65 59.11 1it3 h LYS 694 Cb 0.23 0.05 -0.05 0.00 0.08 0.00 0.00 32.23 32.54 1it3 h LYS 694 CO -0.21 0.07 -0.49 1.03 -0.57 0.00 0.00 179.45 179.28 1it3 h SER 695 N -0.46 -1.46 0.23 0.86 0.87 -0.54 -2.15 113.55 110.90 1it3 h SER 695 Ca -0.02 0.15 -0.08 0.00 -1.23 0.00 0.00 61.79 60.62 1it3 h SER 695 Cb 0.36 0.54 -0.01 0.00 -0.44 0.00 0.00 62.40 62.85 1it3 h SER 695 CO 0.03 -0.54 -0.30 -0.07 -0.53 0.00 0.00 176.83 175.42 1it3 h LEU 696 N -0.74 0.13 -1.20 2.23 3.38 -1.18 -0.30 115.31 117.63 1it3 h LEU 696 Ca 0.00 -0.04 -0.08 0.00 0.09 0.00 0.00 57.88 57.85 1it3 h LEU 696 Cb 0.74 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.45 1it3 h LEU 696 CO -0.26 0.44 -0.29 0.11 0.09 0.00 0.00 178.44 178.53 1it3 h LYS 697 N 0.12 0.18 -0.06 1.13 1.57 -1.19 0.57 116.57 118.89 1it3 h LYS 697 Ca 0.02 -0.06 -0.18 0.00 -1.87 0.00 0.00 60.65 58.55 1it3 h LYS 697 Cb 0.60 -0.01 0.01 0.00 0.08 0.00 0.00 32.23 32.91 1it3 h LYS 697 CO 0.04 0.46 -0.66 0.22 -0.57 0.00 0.00 179.45 178.94 1it3 h ASP 698 N 0.16 0.69 0.09 0.86 3.58 -0.77 -2.85 116.42 118.18 1it3 h ASP 698 Ca 0.02 -0.69 -0.05 0.00 0.42 0.00 0.00 57.03 56.73 1it3 h ASP 698 Cb 0.60 -0.21 -0.01 0.00 1.72 0.00 0.00 39.33 41.44 1it3 h ASP 698 CO 0.04 1.28 -0.17 0.25 -2.88 0.00 0.00 179.24 177.76 1it3 h LEU 699 N 0.15 0.15 -0.61 2.28 5.85 -0.38 -2.32 115.31 120.43 1it3 h LEU 699 Ca -0.07 -0.03 -0.09 0.00 0.84 0.00 0.00 57.88 58.53 1it3 h LEU 699 Cb 1.33 -0.04 -0.02 0.00 0.37 0.00 0.00 40.66 42.29 1it3 h LEU 699 CO 0.13 0.34 0.01 -1.28 -0.34 0.00 0.00 178.44 177.31 1it3 h SER 700 N 0.15 1.05 -0.26 1.25 0.87 0.19 -2.05 113.55 114.75 1it3 h SER 700 Ca 0.03 -0.30 -0.02 0.00 -1.23 0.00 0.00 61.79 60.27 1it3 h SER 700 Cb 0.40 -0.28 -0.01 0.00 -0.44 0.00 0.00 62.40 62.07 1it3 h SER 700 CO 0.03 1.09 0.08 -0.61 -0.53 0.00 0.00 176.83 176.89 1it3 h GLN 701 N 0.97 0.40 -0.55 2.24 5.75 -1.20 -1.65 115.11 121.07 1it3 h GLN 701 Ca 0.17 -0.08 0.06 0.00 -0.15 0.00 0.00 58.65 58.65 1it3 h GLN 701 Cb 0.55 -0.06 -0.05 0.00 1.07 0.00 0.00 27.48 28.99 1it3 h GLN 701 CO 0.03 0.46 0.27 0.87 -2.65 0.00 0.00 178.83 177.81 1it3 h LYS 702 N 0.25 0.50 -0.75 1.69 1.57 -1.31 0.89 116.57 119.41 1it3 h LYS 702 Ca 0.08 -0.03 -0.05 0.00 -1.87 0.00 0.00 60.65 58.78 1it3 h LYS 702 Cb 0.23 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.39 1it3 h LYS 702 CO -0.00 0.33 0.26 0.45 -0.57 0.00 0.00 179.45 179.92 1it3 h HIS 703 N 0.51 1.17 0.11 -1.35 3.86 -1.20 0.16 115.15 118.41 1it3 h HIS 703 Ca 0.25 -0.10 -0.01 0.00 -1.16 0.00 0.00 60.37 59.35 1it3 h HIS 703 Cb 0.19 -0.34 0.00 0.00 1.06 0.00 0.00 27.41 28.32 1it3 h HIS 703 CO -0.11 0.90 -0.05 -0.22 0.86 0.00 0.00 177.93 179.31 1it3 h LYS 704 N 1.10 -0.15 0.00 2.45 3.64 -0.75 0.72 116.57 123.58 1it3 h LYS 704 Ca 0.25 0.01 -0.30 0.00 -1.27 0.00 0.00 60.65 59.34 1it3 h LYS 704 Cb 0.26 0.03 -0.05 0.00 -0.41 0.00 0.00 32.23 32.06 1it3 h LYS 704 CO -0.01 0.34 -2.02 0.25 -2.27 0.00 0.00 179.45 175.74 1it3 n THR 705 N -4.89 1.37 -0.10 1.00 -2.24 0.26 -3.39 114.28 106.29 1it3 n THR 705 Ca -0.08 -0.80 -0.19 0.00 -2.27 0.00 0.00 64.05 60.71 1it3 n THR 705 Cb 0.28 -0.67 -0.09 0.00 -2.10 0.00 0.00 70.33 67.75 1it3 n THR 705 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02 1it3 n VAL 706 N -2.84 1.51 0.41 2.28 0.31 0.39 -4.41 118.33 115.97 1it3 n VAL 706 Ca -0.23 -0.03 0.12 0.00 -0.01 0.00 0.00 64.34 64.19 1it3 n VAL 706 Cb 1.05 -2.10 0.18 0.00 -0.91 0.00 0.00 33.84 32.06 1it3 n VAL 706 CO 0.00 0.00 0.00 -0.26 -1.32 0.00 0.00 176.83 175.25 1it3 h PHE 707 N -1.00 0.00 -6.00 3.52 0.05 -1.20 -3.49 116.94 108.82 1it3 h PHE 707 Ca -0.32 0.00 -0.38 0.00 3.82 0.00 0.00 57.97 61.08 1it3 h PHE 707 Cb 1.19 0.00 0.11 0.00 2.00 0.00 0.00 35.95 39.25 1it3 h PHE 707 CO -0.03 0.00 -0.91 1.63 -0.18 0.00 0.00 178.31 178.82 1it3 n LYS 708 N -2.47 -1.89 -4.13 1.51 4.76 -0.56 -5.00 118.16 110.39 1it3 n LYS 708 Ca 0.03 0.58 -0.24 0.00 -2.87 0.00 0.00 58.31 55.82 1it3 n LYS 708 Cb 0.48 -4.70 -0.05 0.00 -1.84 0.00 0.00 35.03 28.92 1it3 n LYS 708 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1it3 s VAL 709 N -3.47 4.29 -0.04 -0.18 1.01 0.14 -5.01 120.40 117.14 1it3 s VAL 709 Ca 0.42 -1.37 -0.29 0.00 0.00 0.00 0.00 61.98 60.74 1it3 s VAL 709 Cb -0.12 -3.26 -0.03 0.00 0.00 0.00 0.00 36.38 32.97 1it3 s VAL 709 CO 0.82 -0.26 0.96 -0.62 0.00 0.00 0.00 175.10 176.00 1it3 s ASP 710 N -3.54 7.29 0.15 3.32 3.68 -1.26 -4.66 116.67 121.66 1it3 s ASP 710 Ca 0.32 1.57 0.16 0.00 2.13 0.00 0.00 52.55 56.73 1it3 s ASP 710 Cb -0.08 -2.55 0.73 0.00 -1.45 0.00 0.00 42.92 39.57 1it3 s ASP 710 CO 0.23 -0.30 1.49 -1.54 0.13 0.00 0.00 175.17 175.19 1it3 n SER 711 N 4.21 0.33 0.27 -0.34 3.41 -1.26 -2.90 113.62 117.34 1it3 n SER 711 Ca 0.06 0.61 0.14 0.00 -0.26 0.00 0.00 58.87 59.42 1it3 n SER 711 Cb 0.50 -0.67 0.77 0.00 -0.26 0.00 0.00 64.21 64.55 1it3 n SER 711 CO 0.00 0.00 0.00 0.40 -0.16 0.00 0.00 175.04 175.28 1it3 h ILE 712 N 0.00 0.50 0.00 -1.33 1.08 -2.01 -3.18 117.51 112.57 1it3 h ILE 712 Ca 0.00 -0.45 -0.16 0.00 -0.39 0.00 0.00 64.86 63.86 1it3 h ILE 712 Cb 0.18 1.30 -0.02 0.00 -3.07 0.00 0.00 36.82 35.21 1it3 h ILE 712 CO 0.00 0.09 -0.86 -0.50 -0.69 0.00 0.00 178.15 176.19 1it3 h TRP 713 N 0.00 0.00 -0.47 1.37 -0.00 -1.96 -3.37 115.95 111.52 1it3 h TRP 713 Ca -0.00 0.00 0.09 0.00 -0.00 0.00 0.00 58.89 58.98 1it3 h TRP 713 Cb 0.29 0.00 -0.10 0.00 -0.00 0.00 0.00 29.16 29.36 1it3 h TRP 713 CO 0.00 0.69 -0.26 0.74 -0.00 0.00 0.00 178.44 179.61 1it3 h PHE 714 N 0.00 -0.68 -0.59 0.49 0.05 -1.78 -1.09 116.94 113.33 1it3 h PHE 714 Ca -0.05 0.06 0.01 0.00 3.82 0.00 0.00 57.97 61.80 1it3 h PHE 714 Cb 1.57 0.37 -0.03 0.00 2.00 0.00 0.00 35.95 39.86 1it3 h PHE 714 CO 0.00 -0.33 0.39 -0.22 -0.18 0.00 0.00 178.31 177.97 1it3 h LYS 715 N -0.16 0.78 -0.15 1.51 3.64 -1.80 -1.49 116.57 118.91 1it3 h LYS 715 Ca 0.21 -0.05 -0.00 0.00 -1.27 0.00 0.00 60.65 59.54 1it3 h LYS 715 Cb 0.50 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 32.13 1it3 h LYS 715 CO -0.56 0.52 0.08 0.93 -2.27 0.00 0.00 179.45 178.15 1it3 h GLU 716 N 0.80 0.21 -0.71 1.90 4.39 -1.49 -1.47 114.58 118.21 1it3 h GLU 716 Ca 0.22 -0.03 -0.05 0.00 0.34 0.00 0.00 59.36 59.84 1it3 h GLU 716 Cb -0.09 -0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 28.49 1it3 h GLU 716 CO -0.05 0.23 0.27 1.25 -1.16 0.00 0.00 179.01 179.55 1it3 h LEU 717 N 0.14 1.00 -1.21 1.33 6.46 -1.17 -2.85 115.31 119.02 1it3 h LEU 717 Ca 0.05 -0.18 -0.03 0.00 -0.12 0.00 0.00 57.88 57.60 1it3 h LEU 717 Cb 0.08 -0.26 -0.03 0.00 -0.73 0.00 0.00 40.66 39.73 1it3 h LEU 717 CO -0.01 0.92 0.20 0.28 -0.62 0.00 0.00 178.44 179.21 1it3 h SER 718 N 1.03 0.68 0.25 1.25 0.02 -1.01 -0.80 113.55 114.98 1it3 h SER 718 Ca 0.24 -0.08 -0.09 0.00 -0.84 0.00 0.00 61.79 61.01 1it3 h SER 718 Cb 0.24 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 62.59 1it3 h SER 718 CO -0.02 0.62 -0.38 0.28 -1.14 0.00 0.00 176.83 176.20 1it3 h SER 719 N 0.74 0.18 0.21 3.07 0.02 -1.05 -1.50 113.55 115.22 1it3 h SER 719 Ca 0.18 -0.07 -0.18 0.00 -0.84 0.00 0.00 61.79 60.88 1it3 h SER 719 Cb 0.16 -0.05 -0.00 0.00 0.14 0.00 0.00 62.40 62.65 1it3 h SER 719 CO -0.02 0.54 -0.69 0.40 -1.14 0.00 0.00 176.83 175.92 1it3 h ILE 720 N 0.15 1.36 0.71 3.27 2.04 -1.17 -1.52 117.51 122.35 1it3 h ILE 720 Ca 0.02 -2.07 -0.03 0.00 1.00 0.00 0.00 64.86 63.78 1it3 h ILE 720 Cb 0.74 2.04 0.01 0.00 -0.74 0.00 0.00 36.82 38.87 1it3 h ILE 720 CO 0.06 0.62 -0.34 0.15 0.00 0.00 0.00 178.15 178.64 1it3 h PHE 721 N 0.30 -0.88 -0.42 1.37 3.04 -0.83 -1.40 116.94 118.12 1it3 h PHE 721 Ca -0.02 -0.02 0.04 0.00 3.98 0.00 0.00 57.97 61.95 1it3 h PHE 721 Cb 1.26 0.29 -0.04 0.00 2.56 0.00 0.00 35.95 40.02 1it3 h PHE 721 CO 0.04 -0.52 0.19 0.28 -2.02 0.00 0.00 178.31 176.28 1it3 h VAL 722 N -1.10 0.93 0.00 1.41 2.07 -1.31 -2.33 116.25 115.93 1it3 h VAL 722 Ca -0.10 -0.13 -0.08 0.00 0.82 0.00 0.00 66.70 67.21 1it3 h VAL 722 Cb 0.76 0.52 -0.01 0.00 -1.52 0.00 0.00 31.29 31.03 1it3 h VAL 722 CO 0.16 0.07 -0.37 0.77 0.02 0.00 0.00 177.57 178.22 1it3 h SER 723 N 0.38 0.00 0.14 0.57 4.64 -1.32 0.41 113.55 118.38 1it3 h SER 723 Ca 0.19 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 61.32 1it3 h SER 723 Cb 0.12 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.21 1it3 h SER 723 CO -0.15 0.37 -0.70 0.74 -0.87 0.00 0.00 176.83 176.22 1it3 h THR 724 N 0.00 1.35 -0.07 2.95 2.02 -0.84 -3.05 112.91 115.27 1it3 h THR 724 Ca -0.00 -2.04 0.00 0.00 0.77 0.00 0.00 66.41 65.14 1it3 h THR 724 Cb 0.78 2.02 0.00 0.00 -1.74 0.00 0.00 68.15 69.21 1it3 h THR 724 CO 0.05 0.62 0.00 2.30 0.37 0.00 0.00 175.52 178.86 1it3 n ILE 725 N -3.88 0.06 -3.69 3.11 -5.35 -0.91 -4.95 119.36 103.74 1it3 n ILE 725 Ca -0.05 -0.47 -0.24 0.00 -0.27 0.00 0.00 62.75 61.73 1it3 n ILE 725 Cb 0.69 1.21 0.05 0.00 -1.74 0.00 0.00 39.64 39.85 1it3 n ILE 725 CO 0.00 0.00 0.00 -0.67 -1.76 0.00 0.00 176.55 174.12 1it3 n ASP 726 N 1.09 -3.82 -4.74 7.28 4.64 0.23 -4.93 116.55 116.31 1it3 n ASP 726 Ca 0.16 -0.70 -0.41 0.00 -1.38 0.00 0.00 54.79 52.46 1it3 n ASP 726 Cb 0.54 -4.45 -0.04 0.00 -1.04 0.00 0.00 41.12 36.14 1it3 n ASP 726 CO 0.00 0.00 0.00 -0.83 -0.82 0.00 0.00 177.20 175.55 1it3 s GLY 727 N -3.76 2.71 0.00 0.27 0.00 0.12 -5.00 107.32 101.65 1it3 s GLY 727 Ca 0.36 0.91 0.00 0.00 0.00 0.00 0.00 44.72 45.99 1it3 s GLY 727 CO 0.78 1.81 0.00 0.61 0.00 0.00 0.00 173.10 176.30 1it3 n GLY 728 N 2.19 -0.20 0.20 0.20 0.00 -1.26 -4.68 105.19 101.64 1it3 n GLY 728 Ca 0.04 -1.31 0.06 0.00 0.00 0.00 0.00 46.02 44.82 1it3 n GLY 728 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1it3 h ALA 729 N -2.00 1.12 -0.39 4.61 0.00 -1.99 -2.68 119.26 117.94 1it3 h ALA 729 Ca 0.00 -0.30 -0.11 0.00 0.00 0.00 0.00 54.91 54.50 1it3 h ALA 729 Cb 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1it3 h ALA 729 CO 0.00 0.41 -0.21 0.93 0.00 0.00 0.00 179.25 180.38 1it3 h GLU 730 N 0.00 0.75 0.00 0.00 3.07 -1.94 -1.86 114.58 114.60 1it3 h GLU 730 Ca -0.00 -0.29 -0.08 0.00 -0.50 0.00 0.00 59.36 58.49 1it3 h GLU 730 Cb 0.74 -0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 28.60 1it3 h GLU 730 CO 0.04 0.90 -0.41 0.74 -1.40 0.00 0.00 179.01 178.88 1it3 h PHE 731 N 0.66 0.00 -0.28 4.33 -1.00 -1.80 -2.18 116.94 116.68 1it3 h PHE 731 Ca 0.10 0.00 -0.16 0.00 2.81 0.00 0.00 57.97 60.72 1it3 h PHE 731 Cb 0.71 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.26 1it3 h PHE 731 CO 0.04 0.35 -0.46 0.93 -1.61 0.00 0.00 178.31 177.55 1it3 h GLU 732 N 0.00 0.73 -0.12 1.51 5.08 -1.30 -1.24 114.58 119.23 1it3 h GLU 732 Ca -0.01 -0.41 -0.04 0.00 -1.00 0.00 0.00 59.36 57.89 1it3 h GLU 732 Cb 1.28 0.03 -0.00 0.00 0.50 0.00 0.00 28.75 30.55 1it3 h GLU 732 CO 0.04 1.03 -0.10 -0.22 -1.00 0.00 0.00 179.01 178.77 1it3 h LYS 733 N 0.58 0.28 -0.66 2.33 3.64 -1.28 -1.28 116.57 120.17 1it3 h LYS 733 Ca 0.03 -0.14 0.08 0.00 -1.27 0.00 0.00 60.65 59.35 1it3 h LYS 733 Cb 1.02 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 32.78 1it3 h LYS 733 CO 0.10 0.66 0.33 1.25 -2.27 0.00 0.00 179.45 179.52 1it3 h LEU 734 N -0.10 0.46 -0.26 5.20 7.12 -1.36 0.19 115.31 126.55 1it3 h LEU 734 Ca 0.02 0.05 0.00 0.00 0.13 0.00 0.00 57.88 58.08 1it3 h LEU 734 Cb 0.60 -0.03 0.00 0.00 -0.53 0.00 0.00 40.66 40.69 1it3 h LEU 734 CO 0.03 0.28 0.00 0.49 -0.13 0.00 0.00 178.44 179.11 1it3 n PHE 735 N -4.85 0.80 0.04 1.25 3.01 -0.47 -2.25 117.46 114.98 1it3 n PHE 735 Ca 0.09 0.26 -0.18 0.00 1.01 0.00 0.00 57.45 58.63 1it3 n PHE 735 Cb 0.22 -0.93 -0.08 0.00 -0.01 0.00 0.00 39.48 38.68 1it3 n PHE 735 CO 0.00 0.00 0.00 0.77 1.01 0.00 0.00 176.76 178.54 1it3 h SER 736 N 0.00 0.82 -0.47 4.37 0.02 0.24 -1.22 113.55 117.31 1it3 h SER 736 Ca 0.00 -0.64 -0.09 0.00 -0.84 0.00 0.00 61.79 60.22 1it3 h SER 736 Cb 0.57 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.84 1it3 h SER 736 CO 0.00 1.44 -0.08 0.40 -1.14 0.00 0.00 176.83 177.45 1it3 h ILE 737 N 0.38 1.27 -0.08 3.27 2.04 -1.04 -0.97 117.51 122.37 1it3 h ILE 737 Ca -0.10 -1.18 -0.01 0.00 1.00 0.00 0.00 64.86 64.56 1it3 h ILE 737 Cb 1.62 1.08 -0.00 0.00 -0.74 0.00 0.00 36.82 38.78 1it3 h ILE 737 CO 0.19 0.41 0.02 0.40 0.00 0.00 0.00 178.15 179.17 1it3 h ILE 738 N 0.72 1.19 -0.45 -0.67 2.04 -1.41 -2.64 117.51 116.28 1it3 h ILE 738 Ca 0.12 -0.57 -0.06 0.00 1.00 0.00 0.00 64.86 65.36 1it3 h ILE 738 Cb 0.61 1.42 -0.02 0.00 -0.74 0.00 0.00 36.82 38.09 1it3 h ILE 738 CO 0.04 0.16 0.06 0.00 0.00 0.00 0.00 178.15 178.41 1it3 h ILE 740 N 0.62 1.23 -0.05 0.00 2.04 -1.22 -1.02 117.51 119.11 1it3 h ILE 740 Ca 0.14 -0.72 -0.24 0.00 1.00 0.00 0.00 64.86 65.04 1it3 h ILE 740 Cb 0.41 0.46 0.01 0.00 -0.74 0.00 0.00 36.82 36.96 1it3 h ILE 740 CO 0.01 0.29 -0.92 -0.07 0.00 0.00 0.00 178.15 177.46 1it3 h LEU 741 N 0.93 0.79 -1.17 1.44 -0.00 -1.29 -1.20 115.31 114.80 1it3 h LEU 741 Ca 0.22 -0.59 0.00 0.00 -0.00 0.00 0.00 57.88 57.51 1it3 h LEU 741 Cb 0.19 -0.24 0.00 0.00 -0.00 0.00 0.00 40.66 40.61 1it3 h LEU 741 CO -0.02 1.38 0.00 -0.07 -0.00 0.00 0.00 178.44 179.73 1it3 h LEU 742 N 0.38 0.00 0.00 1.67 3.38 -0.57 -2.67 115.31 117.50 1it3 h LEU 742 Ca -0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1it3 h LEU 742 Cb 1.55 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.30 1it3 h LEU 742 CO 0.18 0.00 -1.01 -1.14 0.09 0.00 0.00 178.44 176.55 1it3 n ARG 743 N -3.04 0.64 -0.23 1.13 0.63 -0.41 -4.59 116.66 110.80 1it3 n ARG 743 Ca 0.01 -0.02 0.17 0.00 -0.92 0.00 0.00 57.85 57.10 1it3 n ARG 743 Cb 0.34 -1.41 0.49 0.00 0.45 0.00 0.00 32.46 32.33 1it3 n ARG 743 CO 0.00 0.00 0.00 0.66 -2.51 0.00 0.00 177.63 175.78 1it3 h SER 744 N 0.00 0.43 1.14 6.15 4.64 -0.85 -1.94 113.55 123.12 1it3 h SER 744 Ca 0.00 0.04 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 1it3 h SER 744 Cb 0.50 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.55 1it3 h SER 744 CO 0.00 0.19 0.00 0.00 -0.87 0.00 0.00 176.83 176.15 1it3 n ALA 745 N -2.51 2.21 1.99 5.18 0.00 -1.26 -5.10 120.51 121.03 1it3 n ALA 745 Ca 0.18 -0.05 0.16 0.00 0.00 0.00 0.00 53.44 53.73 1it3 n ALA 745 Cb 0.63 -1.45 0.94 0.00 0.00 0.00 0.00 19.45 19.58 1it3 n ALA 745 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16