#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3itm n GLY 589 N 0.00 -2.56 3.69 6.12 0.00 -1.26 -4.92 105.19 106.27 3itm n GLY 589 Ca 0.00 -1.41 -0.42 0.00 0.00 0.00 0.00 46.02 44.19 3itm n GLY 589 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3itm s ILE 590 N -2.93 4.03 0.32 -0.61 1.01 -1.26 -5.03 121.20 116.74 3itm s ILE 590 Ca 0.00 1.40 -0.29 0.00 0.00 0.00 0.00 60.65 61.76 3itm s ILE 590 Cb 0.00 -3.90 -0.11 0.00 0.01 0.00 0.00 42.46 38.46 3itm s ILE 590 CO 0.00 0.02 1.51 -1.10 0.00 0.00 0.00 174.94 175.37 3itm s GLN 591 N 2.08 4.15 0.23 2.79 -1.52 -1.26 -5.03 119.66 121.09 3itm s GLN 591 Ca 0.59 2.51 -0.30 0.00 -1.95 0.00 0.00 55.36 56.21 3itm s GLN 591 Cb -0.28 -3.02 -0.09 0.00 -0.22 0.00 0.00 33.01 29.41 3itm s GLN 591 CO 0.25 -0.53 1.07 -1.25 -0.25 0.00 0.00 175.29 174.57 3itm s PRO 592 N -1.18 4.66 0.30 2.91 0.04 -1.26 -4.52 135.00 135.95 3itm s PRO 592 Ca 0.58 1.70 0.02 0.00 0.04 0.00 0.00 61.00 63.34 3itm s PRO 592 Cb -0.46 -3.25 0.73 0.00 0.04 0.00 0.00 34.50 31.56 3itm s PRO 592 CO 0.53 0.21 1.49 0.28 0.04 0.00 0.00 177.00 179.55 3itm n VAL 593 N 1.76 -0.40 0.25 -0.36 0.31 -1.26 0.50 118.33 119.13 3itm n VAL 593 Ca 0.00 2.09 0.10 0.00 -0.01 0.00 0.00 64.34 66.52 3itm n VAL 593 Cb 0.46 -3.05 0.50 0.00 -0.91 0.00 0.00 33.84 30.83 3itm n VAL 593 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3itm n ALA 594 N -3.18 1.29 0.10 3.52 0.00 -1.26 -1.39 120.51 119.58 3itm n ALA 594 Ca 0.22 0.13 0.11 0.00 0.00 0.00 0.00 53.44 53.91 3itm n ALA 594 Cb 0.73 -1.31 -0.01 0.00 0.00 0.00 0.00 19.45 18.86 3itm n ALA 594 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3itm n ALA 595 N -1.74 2.53 -0.08 0.00 0.00 0.18 -3.85 120.51 117.54 3itm n ALA 595 Ca 0.00 -0.26 -0.12 0.00 0.00 0.00 0.00 53.44 53.07 3itm n ALA 595 Cb 0.11 -1.08 -0.05 0.00 0.00 0.00 0.00 19.45 18.43 3itm n ALA 595 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3itm h ILE 596 N 0.00 1.29 -1.28 0.00 2.04 -1.23 -3.47 117.51 114.85 3itm h ILE 596 Ca -0.00 -1.10 0.15 0.00 1.00 0.00 0.00 64.86 64.91 3itm h ILE 596 Cb 1.01 1.51 -0.30 0.00 -0.74 0.00 0.00 36.82 38.29 3itm h ILE 596 CO 0.00 0.34 0.64 -0.62 0.00 0.00 0.00 178.15 178.52 3itm s ASP 597 N -6.10 -0.24 0.28 1.72 -1.08 -1.22 -5.01 116.67 105.02 3itm s ASP 597 Ca -0.14 0.42 0.16 0.00 -0.52 0.00 0.00 52.55 52.48 3itm s ASP 597 Cb 0.07 0.77 0.86 0.00 -1.46 0.00 0.00 42.92 43.16 3itm s ASP 597 CO 0.76 -0.07 1.44 -1.54 0.52 0.00 0.00 175.17 176.28 3itm n SER 598 N 2.61 0.41 -0.28 -0.34 3.41 -1.26 -1.27 113.62 116.91 3itm n SER 598 Ca -0.15 0.65 0.04 0.00 -0.26 0.00 0.00 58.87 59.15 3itm n SER 598 Cb 0.57 -0.67 0.09 0.00 -0.26 0.00 0.00 64.21 63.94 3itm n SER 598 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3itm n ASN 599 N -2.08 2.50 0.15 4.04 4.05 -1.26 -4.71 115.26 117.95 3itm n ASN 599 Ca -0.01 -2.24 0.18 0.00 0.45 0.00 0.00 54.58 52.95 3itm n ASN 599 Cb 0.14 -0.18 0.77 0.00 1.23 0.00 0.00 39.78 41.74 3itm n ASN 599 CO 0.00 0.00 0.00 0.15 -3.05 0.00 0.00 177.26 174.36 3itm h PHE 600 N 0.77 0.00 -0.52 1.20 3.57 -1.50 -1.57 116.94 118.89 3itm h PHE 600 Ca 0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 3itm h PHE 600 Cb 0.72 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.46 3itm h PHE 600 CO 0.11 0.00 0.00 0.00 -2.23 0.00 0.00 178.31 176.19 3itm n ALA 601 N -2.41 3.49 -2.55 2.41 0.00 -1.26 -4.93 120.51 115.25 3itm n ALA 601 Ca 0.04 -1.92 -0.31 0.00 0.00 0.00 0.00 53.44 51.25 3itm n ALA 601 Cb 0.42 -0.99 -0.11 0.00 0.00 0.00 0.00 19.45 18.76 3itm n ALA 601 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3itm s SER 602 N -1.07 4.32 0.61 0.00 0.15 -0.59 -4.83 113.70 112.30 3itm s SER 602 Ca 0.50 -0.29 0.41 0.00 0.70 0.00 0.00 55.95 57.27 3itm s SER 602 Cb 0.38 -0.88 2.14 0.00 -1.71 0.00 0.00 66.02 65.94 3itm s SER 602 CO 0.16 0.25 2.24 -0.26 1.20 0.00 0.00 173.24 176.83 3itm h PHE 603 N 4.29 0.00 0.00 3.44 0.04 -1.93 -1.64 116.94 121.15 3itm h PHE 603 Ca -0.48 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.29 3itm h PHE 603 Cb 1.16 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.31 3itm h PHE 603 CO 0.57 0.00 0.00 0.25 -0.60 0.00 0.00 178.31 178.53 3itm n THR 604 N -2.99 0.54 -2.48 -1.55 -2.24 -1.26 -4.86 114.28 99.44 3itm n THR 604 Ca -0.02 -0.09 -0.41 0.00 -2.27 0.00 0.00 64.05 61.26 3itm n THR 604 Cb 0.11 -0.70 -0.04 0.00 -2.10 0.00 0.00 70.33 67.59 3itm n THR 604 CO 0.00 0.00 0.00 -0.47 -0.57 0.00 0.00 175.07 174.03 3itm s TYR 605 N -3.11 3.56 -0.47 4.78 5.04 -0.62 -4.92 117.35 121.61 3itm s TYR 605 Ca 0.10 1.60 -0.11 0.00 -2.44 0.00 0.00 57.07 56.22 3itm s TYR 605 Cb 0.13 -3.30 0.10 0.00 0.35 0.00 0.00 41.96 39.24 3itm s TYR 605 CO 0.52 -0.69 0.35 0.95 -1.34 0.00 0.00 175.55 175.35 3itm s THR 606 N -0.50 4.56 0.56 4.34 -4.23 -1.26 -4.94 115.64 114.16 3itm s THR 606 Ca 0.48 -1.50 0.28 0.00 -1.18 0.00 0.00 61.69 59.77 3itm s THR 606 Cb -0.31 -3.87 0.34 0.00 1.34 0.00 0.00 72.50 69.99 3itm s THR 606 CO 0.37 -0.68 2.22 1.55 -0.54 0.00 0.00 174.62 177.54 3itm h PRO 607 N 8.56 0.00 0.00 3.99 0.13 -1.95 -2.08 132.00 140.65 3itm h PRO 607 Ca -0.24 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.89 3itm h PRO 607 Cb 1.09 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.22 3itm h PRO 607 CO 0.86 0.02 0.00 0.54 -0.23 0.00 0.00 178.00 179.19 3itm n ARG 608 N -3.89 0.09 -0.03 0.86 1.74 -1.26 -1.95 116.66 112.22 3itm n ARG 608 Ca -0.03 0.50 0.13 0.00 -0.77 0.00 0.00 57.85 57.68 3itm n ARG 608 Cb 0.11 -1.74 0.46 0.00 -1.02 0.00 0.00 32.46 30.27 3itm n ARG 608 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 3itm n SER 609 N -1.92 1.60 -4.73 0.55 3.41 -0.78 -4.86 113.62 106.89 3itm n SER 609 Ca 0.00 -1.58 -0.41 0.00 -0.26 0.00 0.00 58.87 56.62 3itm n SER 609 Cb 0.08 -0.04 -0.04 0.00 -0.26 0.00 0.00 64.21 63.95 3itm n SER 609 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 175.04 174.66 3itm s LEU 610 N -1.85 4.47 0.59 1.04 2.96 -0.82 -4.99 118.68 120.09 3itm s LEU 610 Ca 0.36 1.84 -0.20 0.00 -0.22 0.00 0.00 54.13 55.91 3itm s LEU 610 Cb 0.20 -3.59 -0.03 0.00 0.50 0.00 0.00 46.19 43.27 3itm s LEU 610 CO 0.31 -0.15 1.34 -2.65 -1.32 0.00 0.00 176.35 173.88 3itm n PRO 611 N 2.94 1.45 -0.05 0.98 -0.02 -1.26 -4.85 135.00 134.19 3itm n PRO 611 Ca 0.03 0.55 0.08 0.00 -2.02 0.00 0.00 63.50 62.14 3itm n PRO 611 Cb 0.49 -2.57 0.45 0.00 -0.02 0.00 0.00 33.50 31.85 3itm n PRO 611 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 3itm h GLU 612 N 1.04 0.49 0.00 -0.52 4.81 -1.94 -2.20 114.58 116.26 3itm h GLU 612 Ca -0.51 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 58.69 3itm h GLU 612 Cb 1.32 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 30.59 3itm h GLU 612 CO 0.55 0.33 0.00 -0.44 -0.73 0.00 0.00 179.01 178.72 3itm h ASP 613 N 0.51 0.00 -0.03 1.04 3.32 -2.04 -2.53 116.42 116.69 3itm h ASP 613 Ca 0.22 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.27 3itm h ASP 613 Cb 0.24 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.79 3itm h ASP 613 CO -0.06 0.00 -0.02 0.47 -1.72 0.00 0.00 179.24 177.92 3itm n ASP 614 N -2.32 2.81 0.05 6.45 8.00 -0.83 -4.56 116.55 126.16 3itm n ASP 614 Ca 0.01 -1.91 -0.10 0.00 0.71 0.00 0.00 54.79 53.50 3itm n ASP 614 Cb 0.19 0.02 0.02 0.00 -0.02 0.00 0.00 41.12 41.32 3itm n ASP 614 CO 0.00 0.00 0.00 0.71 -0.39 0.00 0.00 177.20 177.52 3itm h THR 615 N 4.27 1.38 -0.33 -3.53 1.35 -1.50 -2.24 112.91 112.30 3itm h THR 615 Ca 0.00 -2.17 -0.04 0.00 -0.55 0.00 0.00 66.41 63.65 3itm h THR 615 Cb 0.91 2.14 -0.01 0.00 -1.73 0.00 0.00 68.15 69.46 3itm h THR 615 CO 0.00 0.65 0.07 0.28 -0.25 0.00 0.00 175.52 176.27 3itm h SER 616 N 0.27 0.52 -0.83 5.36 0.02 -1.80 -1.09 113.55 116.00 3itm h SER 616 Ca -0.03 -0.24 0.06 0.00 -0.84 0.00 0.00 61.79 60.74 3itm h SER 616 Cb 1.33 -0.14 -0.05 0.00 0.14 0.00 0.00 62.40 63.68 3itm h SER 616 CO 0.13 0.63 0.54 -0.03 -1.14 0.00 0.00 176.83 176.96 3itm h MET 617 N 0.38 0.89 0.00 3.45 -1.53 -1.85 -2.49 114.93 113.79 3itm h MET 617 Ca 0.10 -0.05 -0.14 0.00 -3.44 0.00 0.00 59.70 56.17 3itm h MET 617 Cb 0.32 -0.20 -0.02 0.00 -0.55 0.00 0.00 31.60 31.15 3itm h MET 617 CO 0.00 0.59 -0.65 0.00 0.14 0.00 0.00 176.91 176.99 3itm h ALA 618 N 1.55 0.91 0.04 0.39 0.00 -0.87 -0.63 119.26 120.65 3itm h ALA 618 Ca 0.35 -0.59 0.01 0.00 0.00 0.00 0.00 54.91 54.68 3itm h ALA 618 Cb 0.22 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3itm h ALA 618 CO -0.13 0.82 -0.10 0.82 0.00 0.00 0.00 179.25 180.66 3itm h ILE 619 N 0.00 0.75 -0.42 0.00 1.08 -0.79 -1.70 117.51 116.44 3itm h ILE 619 Ca -0.01 0.00 -0.01 0.00 -0.39 0.00 0.00 64.86 64.45 3itm h ILE 619 Cb 1.16 0.75 -0.02 0.00 -3.07 0.00 0.00 36.82 35.64 3itm h ILE 619 CO 0.08 0.00 0.22 -0.07 -0.69 0.00 0.00 178.15 177.69 3itm h LEU 620 N -0.20 0.50 -0.75 1.44 3.38 -1.02 -1.57 115.31 117.10 3itm h LEU 620 Ca 0.03 -0.03 -0.08 0.00 0.09 0.00 0.00 57.88 57.89 3itm h LEU 620 Cb 0.23 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 40.82 3itm h LEU 620 CO -0.08 0.41 0.11 0.28 0.09 0.00 0.00 178.44 179.25 3itm h SER 621 N 0.57 1.01 -0.23 -0.43 0.02 -0.90 -1.29 113.55 112.31 3itm h SER 621 Ca 0.15 -0.24 -0.18 0.00 -0.84 0.00 0.00 61.79 60.68 3itm h SER 621 Cb 0.03 -0.27 0.00 0.00 0.14 0.00 0.00 62.40 62.30 3itm h SER 621 CO -0.02 1.01 -0.56 0.24 -1.14 0.00 0.00 176.83 176.35 3itm h MET 622 N 1.00 0.79 -0.26 3.45 2.86 -0.39 -0.10 114.93 122.28 3itm h MET 622 Ca 0.20 -0.54 -0.06 0.00 -2.06 0.00 0.00 59.70 57.24 3itm h MET 622 Cb 0.43 0.08 -0.01 0.00 0.06 0.00 0.00 31.60 32.15 3itm h MET 622 CO 0.01 1.16 -0.08 -0.07 1.06 0.00 0.00 176.91 178.99 3itm h LEU 623 N 0.54 0.39 -0.06 1.22 3.38 -1.23 0.34 115.31 119.88 3itm h LEU 623 Ca -0.00 -0.08 -0.02 0.00 0.09 0.00 0.00 57.88 57.86 3itm h LEU 623 Cb 1.18 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.82 3itm h LEU 623 CO 0.12 0.52 -0.04 -0.61 0.09 0.00 0.00 178.44 178.52 3itm h GLN 624 N 0.39 0.13 0.00 1.13 4.15 -0.88 -1.08 115.11 118.95 3itm h GLN 624 Ca 0.08 -0.06 -0.04 0.00 0.77 0.00 0.00 58.65 59.39 3itm h GLN 624 Cb 0.39 -0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.07 3itm h GLN 624 CO 0.02 0.55 -0.20 0.22 -1.93 0.00 0.00 178.83 177.49 3itm h ASP 625 N -0.28 0.00 0.50 -0.69 1.82 -0.73 0.17 116.42 117.20 3itm h ASP 625 Ca 0.01 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.65 3itm h ASP 625 Cb 0.52 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.53 3itm h ASP 625 CO 0.01 0.20 -0.07 0.23 -1.61 0.00 0.00 179.24 178.00 3itm n MET 626 N -3.62 0.50 -1.01 0.28 2.81 0.08 -4.92 117.12 111.24 3itm n MET 626 Ca -0.01 -0.10 -0.00 0.00 -1.81 0.00 0.00 57.70 55.78 3itm n MET 626 Cb 0.33 -1.50 -0.00 0.00 -0.71 0.00 0.00 33.22 31.34 3itm n MET 626 CO 0.00 0.00 0.00 -1.71 1.51 0.00 0.00 175.97 175.77 3itm n ASN 627 N -1.16 -3.11 0.03 7.83 5.15 0.59 -4.91 115.26 119.68 3itm n ASN 627 Ca 0.14 0.00 -0.16 0.00 -0.60 0.00 0.00 54.58 53.97 3itm n ASN 627 Cb 0.27 -0.63 -0.05 0.00 -0.53 0.00 0.00 39.78 38.83 3itm n ASN 627 CO 0.00 0.00 0.00 -0.26 1.40 0.00 0.00 177.26 178.40 3itm h PHE 628 N 0.00 0.84 -0.36 1.20 0.05 -1.43 -2.13 116.94 115.11 3itm h PHE 628 Ca -0.00 -0.42 0.01 0.00 3.82 0.00 0.00 57.97 61.38 3itm h PHE 628 Cb 0.04 -0.11 -0.02 0.00 2.00 0.00 0.00 35.95 37.86 3itm h PHE 628 CO 0.02 1.23 0.24 0.82 -0.18 0.00 0.00 178.31 180.44 3itm h ILE 629 N 0.37 1.08 0.29 -0.55 2.04 -1.84 -2.19 117.51 116.71 3itm h ILE 629 Ca -0.08 -0.17 -0.01 0.00 1.00 0.00 0.00 64.86 65.60 3itm h ILE 629 Cb 1.51 0.56 0.00 0.00 -0.74 0.00 0.00 36.82 38.15 3itm h ILE 629 CO 0.17 0.09 -0.14 -1.13 0.00 0.00 0.00 178.15 177.13 3itm h ASN 630 N 0.48 -0.33 -0.77 1.72 -1.24 -1.88 -1.09 115.58 112.47 3itm h ASN 630 Ca 0.14 -0.21 0.03 0.00 0.71 0.00 0.00 56.30 56.97 3itm h ASN 630 Cb -0.05 0.09 -0.04 0.00 0.73 0.00 0.00 38.32 39.05 3itm h ASN 630 CO -0.04 0.11 0.51 -1.13 -1.29 0.00 0.00 177.43 175.59 3itm h ASN 631 N -0.87 0.83 -0.35 1.15 -1.24 -1.42 -2.23 115.58 111.45 3itm h ASN 631 Ca -0.04 -0.01 0.00 0.00 0.71 0.00 0.00 56.30 56.96 3itm h ASN 631 Cb 0.52 -0.20 0.00 0.00 0.73 0.00 0.00 38.32 39.37 3itm h ASN 631 CO 0.07 0.58 0.00 -1.22 -1.29 0.00 0.00 177.43 175.56 3itm n TYR 632 N -4.44 0.45 -3.88 0.67 0.53 -0.82 -4.98 117.16 104.67 3itm n TYR 632 Ca 0.09 -0.22 -0.26 0.00 -1.02 0.00 0.00 57.90 56.49 3itm n TYR 632 Cb 0.10 -0.00 -0.00 0.00 -1.03 0.00 0.00 39.34 38.40 3itm n TYR 632 CO 0.00 0.00 0.00 1.63 -1.02 0.00 0.00 176.86 177.47 3itm n LYS 633 N 1.49 -3.11 -2.60 -0.72 5.02 -0.52 -4.90 118.16 112.83 3itm n LYS 633 Ca 0.19 0.43 -0.42 0.00 -2.02 0.00 0.00 58.31 56.49 3itm n LYS 633 Cb 0.61 -4.51 -0.03 0.00 -0.02 0.00 0.00 35.03 31.08 3itm n LYS 633 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3itm s ILE 634 N -3.84 4.57 0.19 -0.18 1.01 -0.59 -4.99 121.20 117.37 3itm s ILE 634 Ca 0.08 1.85 -0.32 0.00 0.00 0.00 0.00 60.65 62.27 3itm s ILE 634 Cb -0.03 -4.19 -0.11 0.00 0.01 0.00 0.00 42.46 38.14 3itm s ILE 634 CO 0.88 0.10 1.65 -0.62 0.00 0.00 0.00 174.94 176.95 3itm s ASP 635 N 1.10 6.48 -0.05 3.58 2.15 -1.26 -4.93 116.67 123.73 3itm s ASP 635 Ca 0.53 2.75 -0.25 0.00 0.43 0.00 0.00 52.55 56.01 3itm s ASP 635 Cb -0.23 -2.60 -0.22 0.00 -0.30 0.00 0.00 42.92 39.57 3itm s ASP 635 CO 0.26 -0.90 1.07 0.00 -0.17 0.00 0.00 175.17 175.42 3itm h PRO 637 N -0.54 0.72 -0.68 0.00 0.13 -1.98 -0.55 132.00 129.09 3itm h PRO 637 Ca -0.01 -0.04 -0.07 0.00 -0.87 0.00 0.00 66.00 65.00 3itm h PRO 637 Cb 0.86 -0.16 -0.03 0.00 0.13 0.00 0.00 31.00 31.80 3itm h PRO 637 CO 0.03 0.47 0.14 1.15 -0.23 0.00 0.00 178.00 179.56 3itm h THR 638 N 0.74 1.26 -0.06 1.56 2.02 -1.74 -1.42 112.91 115.27 3itm h THR 638 Ca 0.52 -1.01 -0.17 0.00 0.77 0.00 0.00 66.41 66.53 3itm h THR 638 Cb 0.84 0.60 -0.01 0.00 -1.74 0.00 0.00 68.15 67.83 3itm h THR 638 CO -0.29 0.38 -0.69 0.25 0.37 0.00 0.00 175.52 175.54 3itm h LEU 639 N 1.04 0.34 0.21 2.58 5.85 -0.72 -0.95 115.31 123.67 3itm h LEU 639 Ca 0.21 -0.22 -0.01 0.00 0.84 0.00 0.00 57.88 58.70 3itm h LEU 639 Cb 0.41 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.34 3itm h LEU 639 CO 0.01 0.93 -0.10 0.00 -0.34 0.00 0.00 178.44 178.94 3itm h ALA 640 N 1.07 -0.29 -0.71 1.25 0.00 -0.93 -1.56 119.26 118.08 3itm h ALA 640 Ca -0.02 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.83 3itm h ALA 640 Cb 1.24 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 19.11 3itm h ALA 640 CO 0.11 -0.65 0.47 0.00 0.00 0.00 0.00 179.25 179.18 3itm h ARG 641 N -0.31 0.93 -0.15 0.00 3.08 -0.98 -0.22 114.38 116.73 3itm h ARG 641 Ca -0.03 -0.06 0.04 0.00 0.07 0.00 0.00 59.98 60.00 3itm h ARG 641 Cb 0.24 -0.21 -0.04 0.00 0.08 0.00 0.00 29.97 30.04 3itm h ARG 641 CO 0.05 0.61 -0.08 0.35 -1.07 0.00 0.00 179.97 179.83 3itm h PHE 642 N 0.96 -0.20 -0.45 3.04 3.57 -1.11 0.70 116.94 123.45 3itm h PHE 642 Ca 0.27 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.70 3itm h PHE 642 Cb -0.09 0.11 -0.02 0.00 2.79 0.00 0.00 35.95 38.74 3itm h PHE 642 CO -0.03 -0.13 -0.05 0.00 -2.23 0.00 0.00 178.31 175.87 3itm h LEU 644 N 0.71 0.80 -0.18 0.00 5.85 -0.65 -2.44 115.31 119.40 3itm h LEU 644 Ca 0.13 -0.30 -0.04 0.00 0.84 0.00 0.00 57.88 58.51 3itm h LEU 644 Cb 0.51 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 3itm h LEU 644 CO 0.03 1.01 -0.04 -0.03 -0.34 0.00 0.00 178.44 179.07 3itm h MET 645 N 0.67 0.34 -0.43 1.25 4.05 -0.48 -1.65 114.93 118.68 3itm h MET 645 Ca 0.09 -0.13 -0.07 0.00 -0.28 0.00 0.00 59.70 59.31 3itm h MET 645 Cb 0.77 -0.02 -0.02 0.00 -0.80 0.00 0.00 31.60 31.53 3itm h MET 645 CO 0.06 0.60 -0.01 -0.39 0.23 0.00 0.00 176.91 177.40 3itm h VAL 646 N 0.05 1.23 -0.90 -5.77 -1.51 -1.06 -2.76 116.25 105.55 3itm h VAL 646 Ca 0.05 -0.96 0.01 0.00 -1.23 0.00 0.00 66.70 64.56 3itm h VAL 646 Cb 0.48 0.92 -0.04 0.00 -2.13 0.00 0.00 31.29 30.51 3itm h VAL 646 CO 0.02 0.34 0.59 0.50 -1.23 0.00 0.00 177.57 177.79 3itm h LYS 647 N 0.67 1.17 0.00 5.19 3.64 -1.30 -1.90 116.57 124.05 3itm h LYS 647 Ca 0.13 -0.07 -0.03 0.00 -1.27 0.00 0.00 60.65 59.41 3itm h LYS 647 Cb 0.43 -0.26 -0.00 0.00 -0.41 0.00 0.00 32.23 31.98 3itm h LYS 647 CO 0.02 0.78 -0.14 -0.22 -2.27 0.00 0.00 179.45 177.61 3itm h LYS 648 N 1.21 0.00 0.00 1.90 1.63 -1.10 -3.09 116.57 117.12 3itm h LYS 648 Ca 0.33 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 60.13 3itm h LYS 648 Cb -0.13 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.50 3itm h LYS 648 CO -0.07 0.14 -0.58 0.41 -3.45 0.00 0.00 179.45 175.90 3itm n GLY 649 N 0.28 -1.38 3.73 5.01 0.00 -0.72 -4.84 105.19 107.28 3itm n GLY 649 Ca 0.01 -0.27 -0.41 0.00 0.00 0.00 0.00 46.02 45.35 3itm n GLY 649 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3itm s TYR 650 N -3.12 3.31 1.04 1.61 1.51 -1.17 -4.94 117.35 115.59 3itm s TYR 650 Ca 0.08 1.25 -0.14 0.00 -1.01 0.00 0.00 57.07 57.25 3itm s TYR 650 Cb 0.15 -3.56 0.21 0.00 -0.11 0.00 0.00 41.96 38.65 3itm s TYR 650 CO 0.71 -1.72 1.12 1.03 -1.11 0.00 0.00 175.55 175.58 3itm s ARG 651 N 0.02 0.05 -0.56 -0.62 0.52 -1.26 -4.92 118.95 112.19 3itm s ARG 651 Ca 0.56 0.25 0.06 0.00 -0.52 0.00 0.00 55.73 56.08 3itm s ARG 651 Cb -0.35 -1.72 0.23 0.00 0.52 0.00 0.00 34.95 33.63 3itm s ARG 651 CO 0.37 -2.92 0.61 -0.40 0.02 0.00 0.00 175.30 172.98 3itm n ASP 652 N -4.26 2.26 -4.66 0.23 5.75 -1.26 -4.36 116.55 110.24 3itm n ASP 652 Ca 0.08 -3.10 -0.29 0.00 -0.01 0.00 0.00 54.79 51.47 3itm n ASP 652 Cb 0.58 -0.66 0.18 0.00 -1.03 0.00 0.00 41.12 40.19 3itm n ASP 652 CO 0.00 0.00 0.00 -2.16 -0.11 0.00 0.00 177.20 174.93 3itm s PRO 653 N -1.75 0.48 0.41 0.11 0.04 -1.26 -4.92 135.00 128.11 3itm s PRO 653 Ca 0.36 0.68 0.17 0.00 0.04 0.00 0.00 61.00 62.24 3itm s PRO 653 Cb 0.12 -1.73 1.06 0.00 0.04 0.00 0.00 34.50 33.99 3itm s PRO 653 CO -0.08 -2.74 1.85 -1.35 0.04 0.00 0.00 177.00 174.72 3itm h PRO 654 N -1.90 0.42 0.00 0.56 0.11 -1.89 -3.40 132.00 125.90 3itm h PRO 654 Ca -0.54 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.55 3itm h PRO 654 Cb 1.32 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.33 3itm h PRO 654 CO 0.55 0.28 -0.50 0.98 -0.21 0.00 0.00 178.00 179.10 3itm n TYR 655 N -4.53 -0.13 -1.06 0.65 9.36 -1.26 -4.88 117.16 115.30 3itm n TYR 655 Ca 0.20 0.02 -0.32 0.00 3.32 0.00 0.00 57.90 61.12 3itm n TYR 655 Cb 0.69 0.06 -0.03 0.00 -0.63 0.00 0.00 39.34 39.44 3itm n TYR 655 CO 0.00 0.00 0.00 0.72 0.22 0.00 0.00 176.86 177.80 3itm n HIS 656 N -3.18 1.95 -4.29 2.98 8.25 -1.26 -4.34 115.22 115.33 3itm n HIS 656 Ca 0.00 -2.33 -0.14 0.00 -0.26 0.00 0.00 57.72 54.98 3itm n HIS 656 Cb 0.25 -1.98 -0.04 0.00 1.12 0.00 0.00 29.99 29.34 3itm n HIS 656 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 3itm n ASN 657 N 4.81 1.15 -0.01 0.41 0.23 -1.26 -4.61 115.26 115.98 3itm n ASN 657 Ca 0.55 -2.23 -0.10 0.00 -0.53 0.00 0.00 54.58 52.26 3itm n ASN 657 Cb 0.23 0.58 -0.05 0.00 -2.08 0.00 0.00 39.78 38.46 3itm n ASN 657 CO 0.00 0.00 0.00 -0.25 -0.93 0.00 0.00 177.26 176.08 3itm h TRP 658 N 1.38 0.11 -0.84 -2.53 2.91 -1.89 -1.42 115.95 113.67 3itm h TRP 658 Ca -0.18 0.01 0.19 0.00 1.13 0.00 0.00 58.89 60.03 3itm h TRP 658 Cb 0.69 -0.03 -0.12 0.00 -0.51 0.00 0.00 29.16 29.19 3itm h TRP 658 CO 0.00 0.07 0.32 0.52 -1.03 0.00 0.00 178.44 178.32 3itm h MET 659 N 0.13 0.37 0.07 2.65 2.86 -1.97 1.14 114.93 120.18 3itm h MET 659 Ca 0.05 -0.02 0.02 0.00 -2.06 0.00 0.00 59.70 57.69 3itm h MET 659 Cb 0.01 -0.08 -0.03 0.00 0.06 0.00 0.00 31.60 31.55 3itm h MET 659 CO -0.03 0.24 -0.20 1.25 1.06 0.00 0.00 176.91 179.23 3itm h HIS 660 N 0.38 -0.52 -0.34 -0.22 -0.00 -1.47 -0.71 115.15 112.27 3itm h HIS 660 Ca 0.50 0.01 0.03 0.00 -0.00 0.00 0.00 60.37 60.91 3itm h HIS 660 Cb 0.89 0.22 -0.03 0.00 -0.00 0.00 0.00 27.41 28.49 3itm h HIS 660 CO -0.18 -0.29 0.16 0.00 -0.00 0.00 0.00 177.93 177.63 3itm h ALA 661 N 0.49 0.41 -0.65 5.26 0.00 -0.23 -0.97 119.26 123.57 3itm h ALA 661 Ca 0.04 0.02 0.06 0.00 0.00 0.00 0.00 54.91 55.02 3itm h ALA 661 Cb 0.40 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.09 3itm h ALA 661 CO -0.14 -0.21 0.36 0.35 0.00 0.00 0.00 179.25 179.60 3itm h PHE 662 N 0.34 0.65 0.00 0.00 3.57 0.13 -0.70 116.94 120.93 3itm h PHE 662 Ca 0.14 0.02 -0.13 0.00 3.53 0.00 0.00 57.97 61.54 3itm h PHE 662 Cb 0.06 -0.20 -0.02 0.00 2.79 0.00 0.00 35.95 38.59 3itm h PHE 662 CO -0.10 0.31 -0.61 0.66 -2.23 0.00 0.00 178.31 176.33 3itm h SER 663 N 0.66 0.00 -0.43 0.41 4.64 -0.44 -0.03 113.55 118.36 3itm h SER 663 Ca 0.29 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 61.49 3itm h SER 663 Cb 0.19 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.27 3itm h SER 663 CO -0.18 0.61 -0.22 0.58 -0.87 0.00 0.00 176.83 176.74 3itm h VAL 664 N 0.00 1.27 -0.57 0.95 2.07 -0.79 -2.04 116.25 117.15 3itm h VAL 664 Ca -0.01 -1.38 -0.05 0.00 0.82 0.00 0.00 66.70 66.08 3itm h VAL 664 Cb 1.28 1.23 -0.02 0.00 -1.52 0.00 0.00 31.29 32.25 3itm h VAL 664 CO 0.08 0.47 0.16 0.28 0.02 0.00 0.00 177.57 178.57 3itm h SER 665 N 0.75 0.85 -0.07 0.57 0.02 -0.72 -1.59 113.55 113.36 3itm h SER 665 Ca 0.10 -0.22 -0.06 0.00 -0.84 0.00 0.00 61.79 60.76 3itm h SER 665 Cb 0.80 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 63.10 3itm h SER 665 CO 0.07 0.85 -0.13 -0.74 -1.14 0.00 0.00 176.83 175.73 3itm h HIS 666 N 0.80 0.42 -0.24 3.45 6.17 -0.91 -1.55 115.15 123.28 3itm h HIS 666 Ca 0.18 -0.06 -0.12 0.00 0.71 0.00 0.00 60.37 61.08 3itm h HIS 666 Cb 0.32 -0.11 -0.01 0.00 2.52 0.00 0.00 27.41 30.12 3itm h HIS 666 CO 0.02 0.52 -0.36 0.35 0.71 0.00 0.00 177.93 179.17 3itm h PHE 667 N 0.37 0.63 -0.63 5.26 3.57 -0.84 -1.39 116.94 123.91 3itm h PHE 667 Ca 0.07 -0.17 0.07 0.00 3.53 0.00 0.00 57.97 61.48 3itm h PHE 667 Cb 0.46 -0.14 -0.06 0.00 2.79 0.00 0.00 35.95 38.99 3itm h PHE 667 CO 0.01 0.83 0.30 0.00 -2.23 0.00 0.00 178.31 177.22 3itm h TYR 669 N 0.55 1.21 -0.49 0.00 3.20 -0.83 -1.42 116.97 119.19 3itm h TYR 669 Ca 0.30 -0.12 -0.05 0.00 3.14 0.00 0.00 58.73 61.99 3itm h TYR 669 Cb 0.27 -0.35 -0.02 0.00 1.54 0.00 0.00 36.73 38.17 3itm h TYR 669 CO -0.11 0.95 0.08 -0.07 -1.64 0.00 0.00 178.16 177.37 3itm h LEU 670 N 1.12 0.72 -0.47 2.82 3.38 -0.17 -0.15 115.31 122.56 3itm h LEU 670 Ca 0.24 -0.14 -0.12 0.00 0.09 0.00 0.00 57.88 57.96 3itm h LEU 670 Cb 0.31 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 3itm h LEU 670 CO -0.01 0.74 -0.18 -0.07 0.09 0.00 0.00 178.44 179.01 3itm h LEU 671 N 0.74 0.97 0.35 1.67 3.38 -0.57 -0.25 115.31 121.59 3itm h LEU 671 Ca 0.16 -0.38 -0.00 0.00 0.09 0.00 0.00 57.88 57.74 3itm h LEU 671 Cb 0.33 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.78 3itm h LEU 671 CO 0.00 1.14 -0.45 0.22 0.09 0.00 0.00 178.44 179.44 3itm h TYR 672 N 0.80 -1.25 -0.42 1.13 3.20 -0.64 -0.76 116.97 119.04 3itm h TYR 672 Ca 0.11 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.98 3itm h TYR 672 Cb 0.74 0.50 -0.02 0.00 1.54 0.00 0.00 36.73 39.49 3itm h TYR 672 CO 0.05 -0.59 0.19 0.87 -1.64 0.00 0.00 178.16 177.04 3itm h LYS 673 N -0.84 0.61 0.00 1.82 1.79 -1.02 -1.97 116.57 116.95 3itm h LYS 673 Ca -0.03 -0.10 -0.22 0.00 -2.18 0.00 0.00 60.65 58.13 3itm h LYS 673 Cb 0.77 -0.11 -0.04 0.00 -1.58 0.00 0.00 32.23 31.28 3itm h LYS 673 CO -0.12 0.54 -1.50 -0.91 -1.08 0.00 0.00 179.45 176.38 3itm h ASN 674 N 0.53 0.00 0.12 0.86 2.35 -1.00 -3.33 115.58 115.11 3itm h ASN 674 Ca 0.14 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.89 3itm h ASN 674 Cb 0.14 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.51 3itm h ASN 674 CO -0.02 0.76 -1.00 0.18 -1.65 0.00 0.00 177.43 175.70 3itm n LEU 675 N -2.97 0.82 -3.12 1.61 4.77 -0.30 -4.95 117.00 112.85 3itm n LEU 675 Ca -0.12 -0.34 -0.12 0.00 -0.03 0.00 0.00 56.01 55.39 3itm n LEU 675 Cb 0.93 -0.05 0.06 0.00 -2.33 0.00 0.00 43.42 42.03 3itm n LEU 675 CO 0.44 0.19 0.07 -0.62 -1.33 0.00 0.00 177.39 176.14 3itm n GLU 676 N -1.59 -2.00 0.31 3.23 1.02 -0.75 -4.89 120.64 115.97 3itm n GLU 676 Ca 0.03 0.90 0.20 0.00 -0.02 0.00 0.00 57.16 58.27 3itm n GLU 676 Cb 0.36 -5.58 1.03 0.00 -0.02 0.00 0.00 31.44 27.23 3itm n GLU 676 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 3itm h LEU 677 N -0.83 0.00 -1.15 -4.62 3.38 -1.71 -2.82 115.31 107.57 3itm h LEU 677 Ca -0.50 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.47 3itm h LEU 677 Cb 1.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.00 3itm h LEU 677 CO 0.40 0.02 0.00 0.71 0.09 0.00 0.00 178.44 179.65 3itm h THR 678 N 0.00 0.00 -0.00 0.22 1.35 -1.87 0.39 112.91 113.00 3itm h THR 678 Ca -0.00 -0.14 0.00 0.00 -0.55 0.00 0.00 66.41 65.72 3itm h THR 678 Cb 0.13 0.78 0.00 0.00 -1.73 0.00 0.00 68.15 67.33 3itm h THR 678 CO 0.00 0.00 -0.15 0.59 -0.25 0.00 0.00 175.52 175.71 3itm n ASN 679 N -2.32 0.49 -0.02 5.36 3.02 -1.06 -4.30 115.26 116.42 3itm n ASN 679 Ca 0.00 -0.48 -0.03 0.00 -0.03 0.00 0.00 54.58 54.04 3itm n ASN 679 Cb 0.14 -0.06 -0.03 0.00 -0.61 0.00 0.00 39.78 39.23 3itm n ASN 679 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 3itm n TYR 680 N -1.02 0.00 -4.46 3.10 4.02 0.11 -5.01 117.16 113.90 3itm n TYR 680 Ca 0.13 0.00 -0.22 0.00 -0.01 0.00 0.00 57.90 57.79 3itm n TYR 680 Cb 0.30 -0.20 -0.11 0.00 -0.02 0.00 0.00 39.34 39.31 3itm n TYR 680 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 176.86 175.34 3itm s LEU 681 N -5.09 2.45 0.47 7.72 1.43 0.03 -4.86 118.68 120.82 3itm s LEU 681 Ca -0.06 -1.27 -0.06 0.00 -1.03 0.00 0.00 54.13 51.71 3itm s LEU 681 Cb 0.02 -0.60 -0.04 0.00 0.03 0.00 0.00 46.19 45.60 3itm s LEU 681 CO 0.13 -0.44 0.78 -1.61 0.23 0.00 0.00 176.35 175.45 3itm s GLU 682 N -3.77 3.58 0.19 1.70 2.02 -1.26 -4.58 118.70 116.57 3itm s GLU 682 Ca 0.32 0.24 -0.12 0.00 0.02 0.00 0.00 54.97 55.44 3itm s GLU 682 Cb 0.06 -2.38 0.18 0.00 0.10 0.00 0.00 34.13 32.09 3itm s GLU 682 CO 0.14 -0.18 1.79 -0.44 0.02 0.00 0.00 175.26 176.59 3itm h ASP 683 N 0.39 0.42 -0.38 -0.19 3.45 -1.97 0.13 116.42 118.27 3itm h ASP 683 Ca -0.47 0.03 -0.02 0.00 0.43 0.00 0.00 57.03 57.00 3itm h ASP 683 Cb 1.20 -0.05 -0.02 0.00 -0.56 0.00 0.00 39.33 39.90 3itm h ASP 683 CO 0.62 0.28 0.18 -0.29 -1.57 0.00 0.00 179.24 178.46 3itm h ILE 684 N 0.55 1.16 -0.25 0.35 2.10 -1.98 0.73 117.51 120.18 3itm h ILE 684 Ca 0.25 -0.49 -0.11 0.00 1.08 0.00 0.00 64.86 65.60 3itm h ILE 684 Cb 0.17 0.64 -0.00 0.00 -1.09 0.00 0.00 36.82 36.54 3itm h ILE 684 CO -0.18 0.19 -0.26 -0.33 -1.08 0.00 0.00 178.15 176.49 3itm h GLU 685 N 0.60 0.61 -0.13 2.19 5.08 -1.16 -1.14 114.58 120.64 3itm h GLU 685 Ca 0.15 -0.33 0.01 0.00 -1.00 0.00 0.00 59.36 58.19 3itm h GLU 685 Cb 0.11 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.36 3itm h GLU 685 CO -0.02 0.93 0.05 0.82 -1.00 0.00 0.00 179.01 179.80 3itm h ILE 686 N 0.32 0.98 -0.50 3.13 2.04 -0.76 0.18 117.51 122.91 3itm h ILE 686 Ca 0.04 -0.04 0.10 0.00 1.00 0.00 0.00 64.86 65.95 3itm h ILE 686 Cb 0.83 0.85 -0.09 0.00 -0.74 0.00 0.00 36.82 37.67 3itm h ILE 686 CO 0.06 0.02 -0.02 0.15 0.00 0.00 0.00 178.15 178.36 3itm h PHE 687 N 0.12 -0.08 -0.89 1.37 -0.00 -0.84 -0.04 116.94 116.58 3itm h PHE 687 Ca 0.05 0.04 0.01 0.00 -0.00 0.00 0.00 57.97 58.07 3itm h PHE 687 Cb 0.02 0.11 -0.04 0.00 -0.00 0.00 0.00 35.95 36.04 3itm h PHE 687 CO -0.10 -0.14 0.59 0.00 -0.00 0.00 0.00 178.31 178.67 3itm h ALA 688 N 1.46 1.37 -0.26 2.41 0.00 -0.66 -1.86 119.26 121.72 3itm h ALA 688 Ca 0.25 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 3itm h ALA 688 Cb 0.39 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3itm h ALA 688 CO -0.44 0.58 0.11 1.25 0.00 0.00 0.00 179.25 180.75 3itm h LEU 689 N 1.20 0.36 -0.21 0.00 5.85 0.21 -0.61 115.31 122.11 3itm h LEU 689 Ca 0.33 -0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.89 3itm h LEU 689 Cb -0.13 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 40.80 3itm h LEU 689 CO -0.07 0.41 0.10 0.15 -0.34 0.00 0.00 178.44 178.70 3itm h PHE 690 N 0.28 0.29 -0.30 1.25 3.57 -0.79 -0.01 116.94 121.23 3itm h PHE 690 Ca 0.09 -0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.49 3itm h PHE 690 Cb 0.16 -0.09 -0.02 0.00 2.79 0.00 0.00 35.95 38.80 3itm h PHE 690 CO -0.01 0.28 -0.18 0.82 -2.23 0.00 0.00 178.31 176.99 3itm h ILE 691 N 0.21 1.25 -0.40 1.41 1.08 -1.23 -1.59 117.51 118.25 3itm h ILE 691 Ca 0.07 -1.16 0.02 0.00 -0.39 0.00 0.00 64.86 63.40 3itm h ILE 691 Cb 0.10 1.22 -0.03 0.00 -3.07 0.00 0.00 36.82 35.04 3itm h ILE 691 CO -0.01 0.38 0.21 0.28 -0.69 0.00 0.00 178.15 178.32 3itm h SER 692 N 0.49 0.33 -0.69 1.72 0.02 -0.62 -1.60 113.55 113.19 3itm h SER 692 Ca 0.08 0.01 0.12 0.00 -0.84 0.00 0.00 61.79 61.16 3itm h SER 692 Cb 0.59 -0.05 -0.08 0.00 0.14 0.00 0.00 62.40 62.99 3itm h SER 692 CO 0.04 0.24 0.27 0.00 -1.14 0.00 0.00 176.83 176.24 3itm h MET 694 N 0.44 0.98 -0.00 0.00 2.07 -0.90 -3.25 114.93 114.26 3itm h MET 694 Ca 0.37 -0.17 0.00 0.00 -2.07 0.00 0.00 59.70 57.83 3itm h MET 694 Cb 0.51 -0.16 0.00 0.00 -1.87 0.00 0.00 31.60 30.07 3itm h MET 694 CO -0.36 0.81 -0.90 0.00 1.07 0.00 0.00 176.91 177.53 3itm n HIS 696 N -1.26 0.00 -0.93 0.00 1.44 0.10 -2.80 115.22 111.76 3itm n HIS 696 Ca 0.05 0.00 0.09 0.00 -2.01 0.00 0.00 57.72 55.85 3itm n HIS 696 Cb 0.35 -0.41 0.14 0.00 0.12 0.00 0.00 29.99 30.18 3itm n HIS 696 CO 0.00 0.00 0.00 -0.25 -2.81 0.00 0.00 176.34 173.28 3itm n ASP 697 N -1.41 2.48 -0.08 4.39 8.00 -1.26 -4.78 116.55 123.88 3itm n ASP 697 Ca 0.08 -2.95 0.15 0.00 0.71 0.00 0.00 54.79 52.78 3itm n ASP 697 Cb 0.25 -0.39 0.55 0.00 -0.02 0.00 0.00 41.12 41.51 3itm n ASP 697 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 3itm h LEU 698 N 0.21 0.27 -3.20 0.64 3.38 -1.85 -2.18 115.31 112.58 3itm h LEU 698 Ca 0.00 0.01 -0.11 0.00 0.09 0.00 0.00 57.88 57.87 3itm h LEU 698 Cb 0.99 -0.05 -0.07 0.00 0.09 0.00 0.00 40.66 41.62 3itm h LEU 698 CO 0.02 0.16 -0.31 -0.67 0.09 0.00 0.00 178.44 177.72 3itm n ASP 699 N -4.45 2.23 -4.69 -0.43 2.03 -1.26 -4.69 116.55 105.29 3itm n ASP 699 Ca 0.11 -3.85 -0.42 0.00 0.52 0.00 0.00 54.79 51.14 3itm n ASP 699 Cb 0.46 -0.58 -0.03 0.00 -0.72 0.00 0.00 41.12 40.26 3itm n ASP 699 CO 0.00 0.00 0.00 -2.28 -1.92 0.00 0.00 177.20 173.00 3itm s HIS 700 N -3.27 2.05 -0.15 -0.67 5.65 -0.82 -4.75 115.29 113.33 3itm s HIS 700 Ca 0.42 -0.08 0.09 0.00 0.25 0.00 0.00 55.06 55.74 3itm s HIS 700 Cb 0.39 -4.19 -0.16 0.00 -1.18 0.00 0.00 32.58 27.44 3itm s HIS 700 CO -0.04 -4.97 -0.01 0.54 -0.65 0.00 0.00 174.74 169.61 3itm n ARG 701 N 5.87 1.38 -0.76 2.88 1.74 -1.26 -5.00 116.66 121.50 3itm n ARG 701 Ca 0.18 0.02 0.00 0.00 -0.77 0.00 0.00 57.85 57.28 3itm n ARG 701 Cb 0.38 -1.36 0.00 0.00 -1.02 0.00 0.00 32.46 30.46 3itm n ARG 701 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3itm n GLY 702 N 2.27 0.61 3.59 -0.13 0.00 -1.26 -5.00 105.19 105.27 3itm n GLY 702 Ca -0.25 -0.11 -0.43 0.00 0.00 0.00 0.00 46.02 45.23 3itm n GLY 702 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3itm s THR 703 N -2.00 4.24 -0.82 2.61 2.01 -1.26 -4.95 115.64 115.47 3itm s THR 703 Ca 0.00 1.12 -0.15 0.00 0.31 0.00 0.00 61.69 62.97 3itm s THR 703 Cb 0.00 -4.58 0.19 0.00 0.01 0.00 0.00 72.50 68.12 3itm s THR 703 CO 0.00 -1.00 0.81 0.21 -0.69 0.00 0.00 174.62 173.95 3itm s ASN 704 N 2.45 6.68 -0.16 3.53 2.47 -1.26 -4.89 114.94 123.77 3itm s ASN 704 Ca 0.46 -2.48 0.17 0.00 0.42 0.00 0.00 52.86 51.44 3itm s ASN 704 Cb -0.08 -2.25 0.36 0.00 -1.45 0.00 0.00 41.25 37.84 3itm s ASN 704 CO 0.31 -0.70 1.22 0.59 -3.72 0.00 0.00 177.10 174.80 3itm n ASN 705 N 4.59 2.57 -3.99 -4.21 3.02 -1.26 -5.03 115.26 110.95 3itm n ASN 705 Ca 0.13 -3.20 -0.10 0.00 -0.03 0.00 0.00 54.58 51.37 3itm n ASN 705 Cb 0.47 -0.47 -0.11 0.00 -0.61 0.00 0.00 39.78 39.05 3itm n ASN 705 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 3itm s SER 706 N -2.73 0.39 0.00 6.41 0.15 -1.26 -5.05 113.70 111.60 3itm s SER 706 Ca 0.35 -0.47 0.14 0.00 0.70 0.00 0.00 55.95 56.67 3itm s SER 706 Cb 0.31 0.07 0.06 0.00 -1.71 0.00 0.00 66.02 64.75 3itm s SER 706 CO 0.03 -0.25 0.86 0.49 1.20 0.00 0.00 173.24 175.57 3itm n PHE 707 N 1.70 0.00 0.32 3.44 0.99 -1.26 -4.58 117.46 118.07 3itm n PHE 707 Ca -0.23 0.00 -0.18 0.00 -0.00 0.00 0.00 57.45 57.05 3itm n PHE 707 Cb 0.55 0.00 -0.09 0.00 -1.00 0.00 0.00 39.48 38.94 3itm n PHE 707 CO 0.00 0.00 0.00 1.96 -0.00 0.00 0.00 176.76 178.72 3itm h GLN 708 N 2.16 -0.94 -0.38 -1.08 4.20 -2.00 -1.07 115.11 116.00 3itm h GLN 708 Ca 0.00 0.06 -0.07 0.00 0.06 0.00 0.00 58.65 58.70 3itm h GLN 708 Cb 0.53 0.21 -0.01 0.00 0.30 0.00 0.00 27.48 28.51 3itm h GLN 708 CO 0.00 -0.63 -0.04 0.28 -0.67 0.00 0.00 178.83 177.78 3itm h VAL 709 N -0.98 1.27 -0.95 -0.54 2.07 -1.91 -3.32 116.25 111.90 3itm h VAL 709 Ca -0.06 -1.07 0.12 0.00 0.82 0.00 0.00 66.70 66.51 3itm h VAL 709 Cb 0.83 1.19 -0.08 0.00 -1.52 0.00 0.00 31.29 31.71 3itm h VAL 709 CO -0.01 0.36 0.57 0.00 0.02 0.00 0.00 177.57 178.51 3itm h ALA 710 N 0.86 1.42 -0.29 1.67 0.00 -1.65 0.17 119.26 121.44 3itm h ALA 710 Ca 0.10 0.03 0.09 0.00 0.00 0.00 0.00 54.91 55.13 3itm h ALA 710 Cb 0.53 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 3itm h ALA 710 CO 0.03 0.15 0.46 0.66 0.00 0.00 0.00 179.25 180.54 3itm h SER 711 N 0.89 0.00 0.00 0.00 4.64 -1.29 -2.40 113.55 115.39 3itm h SER 711 Ca 0.48 0.00 -0.34 0.00 -0.47 0.00 0.00 61.79 61.46 3itm h SER 711 Cb 0.50 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.53 3itm h SER 711 CO -0.28 0.00 -2.29 0.29 -0.87 0.00 0.00 176.83 173.68 3itm n LYS 712 N -3.39 0.61 -3.64 4.77 4.76 0.52 -4.98 118.16 116.80 3itm n LYS 712 Ca 0.05 0.12 -0.01 0.00 -2.87 0.00 0.00 58.31 55.59 3itm n LYS 712 Cb 0.59 -1.46 -0.04 0.00 -1.84 0.00 0.00 35.03 32.28 3itm n LYS 712 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 3itm s SER 713 N -6.13 -1.12 0.11 4.39 0.15 -0.63 -4.88 113.70 105.59 3itm s SER 713 Ca -0.29 1.56 -0.18 0.00 0.70 0.00 0.00 55.95 57.73 3itm s SER 713 Cb 0.08 2.23 -0.06 0.00 -1.71 0.00 0.00 66.02 66.56 3itm s SER 713 CO 0.54 -0.22 1.64 0.58 1.20 0.00 0.00 173.24 176.98 3itm h VAL 714 N 5.92 1.18 -0.13 4.45 2.07 -1.81 -2.24 116.25 125.70 3itm h VAL 714 Ca -0.19 -0.58 -0.09 0.00 0.82 0.00 0.00 66.70 66.67 3itm h VAL 714 Cb 1.11 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 31.91 3itm h VAL 714 CO 0.10 0.19 -0.32 0.25 0.02 0.00 0.00 177.57 177.81 3itm h LEU 715 N 0.30 0.26 -1.61 2.57 5.85 -1.92 -3.02 115.31 117.74 3itm h LEU 715 Ca 0.09 -0.09 0.04 0.00 0.84 0.00 0.00 57.88 58.76 3itm h LEU 715 Cb 0.20 -0.07 -0.03 0.00 0.37 0.00 0.00 40.66 41.13 3itm h LEU 715 CO -0.01 0.58 0.32 0.00 -0.34 0.00 0.00 178.44 179.00 3itm h ALA 716 N 1.44 1.83 -0.08 1.25 0.00 -1.74 -0.32 119.26 121.63 3itm h ALA 716 Ca 0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 3itm h ALA 716 Cb 0.69 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 3itm h ALA 716 CO 0.05 0.11 -0.13 0.00 0.00 0.00 0.00 179.25 179.28 3itm h ALA 717 N 1.73 1.64 0.16 0.00 0.00 -1.31 0.26 119.26 121.73 3itm h ALA 717 Ca 0.20 -0.17 -0.30 0.00 0.00 0.00 0.00 54.91 54.65 3itm h ALA 717 Cb 0.18 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 17.92 3itm h ALA 717 CO -0.05 0.27 -1.34 -0.07 0.00 0.00 0.00 179.25 178.06 3itm h LEU 718 N 0.12 0.54 -0.55 0.00 3.38 -1.14 -3.31 115.31 114.35 3itm h LEU 718 Ca 0.03 -0.59 -0.13 0.00 0.09 0.00 0.00 57.88 57.27 3itm h LEU 718 Cb 0.30 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.87 3itm h LEU 718 CO 0.02 1.46 -0.26 1.88 0.09 0.00 0.00 178.44 181.64 3itm h TYR 719 N 0.09 1.04 -2.46 1.13 -1.99 -0.87 -3.46 116.97 110.45 3itm h TYR 719 Ca -0.18 -0.26 -0.61 0.00 2.00 0.00 0.00 58.73 59.69 3itm h TYR 719 Cb 2.03 -0.24 0.12 0.00 2.00 0.00 0.00 36.73 40.64 3itm h TYR 719 CO 0.08 1.05 0.03 0.45 -0.00 0.00 0.00 178.16 179.78 3itm n SER 720 N -4.10 0.90 -4.76 3.88 2.88 0.89 -4.99 113.62 108.32 3itm n SER 720 Ca -0.00 1.12 -0.29 0.00 -1.33 0.00 0.00 58.87 58.37 3itm n SER 720 Cb 0.47 -1.26 0.14 0.00 -0.75 0.00 0.00 64.21 62.81 3itm n SER 720 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 3itm s SER 721 N -0.66 3.36 0.27 -3.46 0.01 -1.26 -4.94 113.70 107.02 3itm s SER 721 Ca 0.60 1.08 0.11 0.00 1.31 0.00 0.00 55.95 59.05 3itm s SER 721 Cb -0.68 -1.70 -0.05 0.00 0.21 0.00 0.00 66.02 63.81 3itm s SER 721 CO 0.59 -2.66 -0.14 -1.61 0.41 0.00 0.00 173.24 169.84 3itm s GLU 722 N -5.17 1.88 0.00 12.44 2.02 -1.26 -4.27 118.70 124.34 3itm s GLU 722 Ca 0.64 -1.63 0.00 0.00 0.02 0.00 0.00 54.97 54.00 3itm s GLU 722 Cb -0.16 -1.91 0.00 0.00 0.10 0.00 0.00 34.13 32.16 3itm s GLU 722 CO 0.55 0.35 0.00 0.41 0.02 0.00 0.00 175.26 176.58 3itm n GLY 723 N -0.64 0.90 0.08 -1.39 0.00 -1.15 -4.80 105.19 98.19 3itm n GLY 723 Ca -0.06 0.00 0.02 0.00 0.00 0.00 0.00 46.02 45.98 3itm n GLY 723 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3itm n SER 724 N 0.00 0.60 -0.11 1.61 2.88 -1.26 -4.30 113.62 113.04 3itm n SER 724 Ca 0.00 0.26 -0.24 0.00 -1.33 0.00 0.00 58.87 57.56 3itm n SER 724 Cb 0.00 0.61 -0.08 0.00 -0.75 0.00 0.00 64.21 63.99 3itm n SER 724 CO 0.00 0.00 0.00 1.33 -1.23 0.00 0.00 175.04 175.14 3itm n VAL 725 N -2.74 1.29 -3.93 2.46 0.24 -1.26 -4.97 118.33 109.42 3itm n VAL 725 Ca -0.10 -0.30 -0.36 0.00 -2.04 0.00 0.00 64.34 61.53 3itm n VAL 725 Cb 0.80 -1.84 -0.06 0.00 -1.47 0.00 0.00 33.84 31.27 3itm n VAL 725 CO 0.00 0.00 0.00 -0.04 -2.14 0.00 0.00 176.83 174.65 3itm s MET 726 N -2.44 3.39 0.14 7.34 1.00 -1.26 -5.06 119.30 122.41 3itm s MET 726 Ca -0.32 -0.18 -0.31 0.00 0.00 0.00 0.00 55.69 54.88 3itm s MET 726 Cb 0.12 -3.14 -0.08 0.00 0.00 0.00 0.00 34.83 31.73 3itm s MET 726 CO 0.41 0.76 1.32 -2.00 0.00 0.00 0.00 175.02 175.51 3itm s GLU 727 N -1.11 4.37 0.34 2.03 2.12 -1.26 -2.93 118.70 122.26 3itm s GLU 727 Ca 0.16 2.01 0.07 0.00 0.36 0.00 0.00 54.97 57.58 3itm s GLU 727 Cb -0.12 -3.24 -0.07 0.00 0.26 0.00 0.00 34.13 30.96 3itm s GLU 727 CO 0.05 -0.33 -0.03 1.03 -0.54 0.00 0.00 175.26 175.44 3itm s ARG 728 N 0.60 1.74 -0.32 4.30 1.81 -1.26 -4.90 118.95 120.92 3itm s ARG 728 Ca 0.60 -1.93 0.11 0.00 -1.72 0.00 0.00 55.73 52.80 3itm s ARG 728 Cb -0.35 -1.37 0.46 0.00 -0.45 0.00 0.00 34.95 33.24 3itm s ARG 728 CO 0.33 0.01 1.13 0.72 -0.68 0.00 0.00 175.30 176.81 3itm n HIS 729 N -0.75 2.39 -0.00 -0.53 8.25 -1.26 -4.73 115.22 118.59 3itm n HIS 729 Ca -0.05 -2.45 -0.10 0.00 -0.26 0.00 0.00 57.72 54.87 3itm n HIS 729 Cb 0.65 -0.26 -0.04 0.00 1.12 0.00 0.00 29.99 31.45 3itm n HIS 729 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 3itm h HIS 730 N 2.45 -0.14 0.43 4.41 3.86 -1.89 -1.95 115.15 122.31 3itm h HIS 730 Ca 0.19 0.01 -0.02 0.00 -1.16 0.00 0.00 60.37 59.39 3itm h HIS 730 Cb 1.31 0.08 0.00 0.00 1.06 0.00 0.00 27.41 29.87 3itm h HIS 730 CO 0.73 -0.10 -0.20 0.35 0.86 0.00 0.00 177.93 179.57 3itm h PHE 731 N -0.05 -0.53 -0.69 2.45 3.57 -1.85 -1.98 116.94 117.85 3itm h PHE 731 Ca 0.07 -0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.60 3itm h PHE 731 Cb 0.15 0.18 -0.04 0.00 2.79 0.00 0.00 35.95 39.03 3itm h PHE 731 CO -0.18 -0.31 0.46 0.00 -2.23 0.00 0.00 178.31 176.04 3itm h ALA 732 N -0.02 1.65 -0.34 2.41 0.00 -1.89 0.32 119.26 121.38 3itm h ALA 732 Ca -0.06 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.71 3itm h ALA 732 Cb 0.45 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 3itm h ALA 732 CO 0.10 0.27 -0.24 1.96 0.00 0.00 0.00 179.25 181.34 3itm h GLN 733 N 0.80 0.68 -0.39 0.00 4.20 -1.16 -1.32 115.11 117.91 3itm h GLN 733 Ca 0.28 -0.27 0.00 0.00 0.06 0.00 0.00 58.65 58.73 3itm h GLN 733 Cb 0.13 -0.03 -0.02 0.00 0.30 0.00 0.00 27.48 27.86 3itm h GLN 733 CO -0.08 0.85 0.25 0.00 -0.67 0.00 0.00 178.83 179.18 3itm h ALA 734 N 1.15 0.50 -0.25 3.87 0.00 -0.19 -1.73 119.26 122.60 3itm h ALA 734 Ca 0.08 -0.04 -0.10 0.00 0.00 0.00 0.00 54.91 54.85 3itm h ALA 734 Cb 0.72 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 3itm h ALA 734 CO 0.06 -0.03 -0.28 0.82 0.00 0.00 0.00 179.25 179.81 3itm h ILE 735 N 0.53 1.27 -0.24 0.00 1.08 -1.14 -1.14 117.51 117.87 3itm h ILE 735 Ca 0.14 -1.33 -0.04 0.00 -0.39 0.00 0.00 64.86 63.25 3itm h ILE 735 Cb -0.04 1.39 -0.01 0.00 -3.07 0.00 0.00 36.82 35.09 3itm h ILE 735 CO -0.03 0.42 -0.02 0.00 -0.69 0.00 0.00 178.15 177.83 3itm h ALA 736 N 1.27 1.54 0.17 1.87 0.00 -0.72 0.11 119.26 123.50 3itm h ALA 736 Ca 0.06 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 3itm h ALA 736 Cb 0.71 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.39 3itm h ALA 736 CO 0.05 0.34 -0.08 0.82 0.00 0.00 0.00 179.25 180.38 3itm h ILE 737 N 0.34 0.94 -1.05 0.00 2.04 -1.01 -2.83 117.51 115.93 3itm h ILE 737 Ca 0.08 -0.90 0.30 0.00 1.00 0.00 0.00 64.86 65.33 3itm h ILE 737 Cb 0.26 1.45 -0.12 0.00 -0.74 0.00 0.00 36.82 37.67 3itm h ILE 737 CO 0.01 0.20 0.64 -0.07 0.00 0.00 0.00 178.15 178.93 3itm h LEU 738 N -0.70 0.51 -2.69 1.44 3.38 -0.46 0.42 115.31 117.20 3itm h LEU 738 Ca -0.02 0.14 0.00 0.00 0.09 0.00 0.00 57.88 58.08 3itm h LEU 738 Cb 0.50 0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.32 3itm h LEU 738 CO 0.04 -0.01 0.00 0.59 0.09 0.00 0.00 178.44 179.15 3itm n ASN 739 N -4.83 4.13 -4.71 -0.43 3.02 0.32 -2.93 115.26 109.82 3itm n ASN 739 Ca 0.29 -2.42 -0.40 0.00 -0.03 0.00 0.00 54.58 52.02 3itm n ASN 739 Cb 0.94 -0.54 -0.04 0.00 -0.61 0.00 0.00 39.78 39.53 3itm n ASN 739 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 3itm s THR 740 N -1.88 4.98 -0.19 3.41 2.01 0.15 -4.97 115.64 119.16 3itm s THR 740 Ca 0.43 1.65 -0.41 0.00 0.31 0.00 0.00 61.69 63.66 3itm s THR 740 Cb 0.28 -4.13 -0.18 0.00 0.01 0.00 0.00 72.50 68.48 3itm s THR 740 CO 0.19 0.21 1.45 1.57 -0.69 0.00 0.00 174.62 177.36 3itm n HIS 741 N 3.88 1.51 -0.48 4.92 -0.00 -1.26 -0.95 115.22 122.84 3itm n HIS 741 Ca 0.01 0.85 0.00 0.00 0.46 0.00 0.00 57.72 59.05 3itm n HIS 741 Cb 0.51 -2.28 0.00 0.00 -0.12 0.00 0.00 29.99 28.10 3itm n HIS 741 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 3itm n GLY 742 N 3.12 0.76 0.00 1.57 0.00 -1.26 -4.94 105.19 104.45 3itm n GLY 742 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.26 3itm n GLY 742 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3itm s ASN 744 N -0.13 6.18 0.39 0.00 3.84 -1.15 -4.61 114.94 119.45 3itm s ASN 744 Ca 0.00 -1.49 0.28 0.00 0.21 0.00 0.00 52.86 51.86 3itm s ASN 744 Cb 0.00 -2.57 1.07 0.00 -0.55 0.00 0.00 41.25 39.20 3itm s ASN 744 CO 0.00 -1.81 1.82 0.16 -2.79 0.00 0.00 177.10 174.48 3itm h ILE 745 N 6.62 0.00 -0.60 -5.21 3.07 -1.87 -2.39 117.51 117.13 3itm h ILE 745 Ca 0.23 -0.44 -0.02 0.00 1.55 0.00 0.00 64.86 66.17 3itm h ILE 745 Cb 0.98 1.33 -0.01 0.00 -0.27 0.00 0.00 36.82 38.85 3itm h ILE 745 CO 1.38 0.00 0.03 0.49 -1.05 0.00 0.00 178.15 178.99 3itm n PHE 746 N -2.67 2.14 -0.28 0.16 3.72 -1.26 -4.61 117.46 114.65 3itm n PHE 746 Ca 0.02 -0.78 0.18 0.00 -0.05 0.00 0.00 57.45 56.83 3itm n PHE 746 Cb 0.31 -0.54 0.47 0.00 -0.94 0.00 0.00 39.48 38.78 3itm n PHE 746 CO 0.00 0.00 0.00 0.22 -0.05 0.00 0.00 176.76 176.93 3itm h ASP 747 N 3.88 0.50 0.44 4.37 3.58 -1.83 -2.55 116.42 124.81 3itm h ASP 747 Ca 0.03 0.06 0.00 0.00 0.42 0.00 0.00 57.03 57.54 3itm h ASP 747 Cb 2.03 -0.03 0.00 0.00 1.72 0.00 0.00 39.33 43.05 3itm h ASP 747 CO 0.52 0.18 -0.69 1.41 -2.88 0.00 0.00 179.24 177.79 3itm n HIS 748 N -4.58 0.10 -1.64 0.28 8.25 -1.26 -4.93 115.22 111.44 3itm n HIS 748 Ca 0.21 0.03 -0.38 0.00 -0.26 0.00 0.00 57.72 57.32 3itm n HIS 748 Cb 0.70 -0.28 0.05 0.00 1.12 0.00 0.00 29.99 31.58 3itm n HIS 748 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 3itm n PHE 749 N -1.64 1.08 -0.81 4.41 3.01 -0.96 -4.99 117.46 117.56 3itm n PHE 749 Ca 0.04 0.44 -0.32 0.00 1.01 0.00 0.00 57.45 58.63 3itm n PHE 749 Cb 0.36 -2.18 0.15 0.00 -0.01 0.00 0.00 39.48 37.81 3itm n PHE 749 CO 0.00 0.00 0.00 -1.13 1.01 0.00 0.00 176.76 176.64 3itm n SER 750 N -0.77 0.37 -0.31 4.37 3.41 -1.26 -4.73 113.62 114.70 3itm n SER 750 Ca 0.13 0.46 0.01 0.00 -0.26 0.00 0.00 58.87 59.22 3itm n SER 750 Cb 0.46 -1.47 0.15 0.00 -0.26 0.00 0.00 64.21 63.10 3itm n SER 750 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 3itm h ARG 751 N -1.59 0.90 -0.53 4.33 3.08 -1.98 0.15 114.38 118.73 3itm h ARG 751 Ca -0.44 -0.05 -0.10 0.00 0.07 0.00 0.00 59.98 59.46 3itm h ARG 751 Cb 1.28 -0.20 -0.02 0.00 0.08 0.00 0.00 29.97 31.11 3itm h ARG 751 CO 0.42 0.60 -0.06 0.87 -1.07 0.00 0.00 179.97 180.73 3itm h LYS 752 N 0.93 0.96 -0.03 0.04 1.57 -2.00 -1.67 116.57 116.37 3itm h LYS 752 Ca 0.38 -0.32 -0.15 0.00 -1.87 0.00 0.00 60.65 58.70 3itm h LYS 752 Cb 0.23 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.44 3itm h LYS 752 CO -0.19 0.98 -0.66 -0.44 -0.57 0.00 0.00 179.45 178.56 3itm h ASP 753 N 0.87 0.15 -0.15 0.86 3.32 -1.74 -1.62 116.42 118.10 3itm h ASP 753 Ca 0.15 -0.09 -0.00 0.00 0.02 0.00 0.00 57.03 57.10 3itm h ASP 753 Cb 0.59 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 40.09 3itm h ASP 753 CO 0.04 0.77 0.08 0.22 -1.72 0.00 0.00 179.24 178.63 3itm h TYR 754 N 0.09 0.21 -0.82 4.55 3.20 -0.41 0.25 116.97 124.03 3itm h TYR 754 Ca -0.01 -0.01 0.02 0.00 3.14 0.00 0.00 58.73 61.87 3itm h TYR 754 Cb 1.18 -0.07 -0.05 0.00 1.54 0.00 0.00 36.73 39.34 3itm h TYR 754 CO 0.01 0.22 0.54 1.96 -1.64 0.00 0.00 178.16 179.25 3itm h GLN 755 N 0.14 1.04 -0.56 1.82 1.08 -1.28 -1.47 115.11 115.87 3itm h GLN 755 Ca 0.05 -0.06 -0.08 0.00 -1.45 0.00 0.00 58.65 57.11 3itm h GLN 755 Cb 0.08 -0.23 -0.02 0.00 -0.05 0.00 0.00 27.48 27.25 3itm h GLN 755 CO -0.01 0.69 0.02 -0.09 -0.95 0.00 0.00 178.83 178.49 3itm h ARG 756 N 1.07 0.96 -0.10 1.46 2.43 -0.81 0.12 114.38 119.50 3itm h ARG 756 Ca 0.32 -0.28 0.01 0.00 -0.81 0.00 0.00 59.98 59.22 3itm h ARG 756 Cb -0.06 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.38 3itm h ARG 756 CO -0.09 0.94 0.02 1.98 -1.51 0.00 0.00 179.97 181.30 3itm h MET 757 N 0.89 0.06 -0.58 0.20 4.05 -0.31 -0.36 114.93 118.88 3itm h MET 757 Ca 0.17 -0.00 -0.08 0.00 -0.28 0.00 0.00 59.70 59.50 3itm h MET 757 Cb 0.50 -0.01 -0.02 0.00 -0.80 0.00 0.00 31.60 31.26 3itm h MET 757 CO 0.02 0.04 0.04 -0.07 0.23 0.00 0.00 176.91 177.18 3itm h LEU 758 N 0.06 0.97 -1.55 3.39 4.07 -0.94 -1.61 115.31 119.71 3itm h LEU 758 Ca 0.05 -0.29 -0.01 0.00 0.08 0.00 0.00 57.88 57.71 3itm h LEU 758 Cb 0.04 -0.26 -0.02 0.00 1.08 0.00 0.00 40.66 41.50 3itm h LEU 758 CO -0.06 1.02 0.22 0.44 -1.08 0.00 0.00 178.44 178.97 3itm h ASP 759 N 0.90 0.46 -0.15 -0.43 3.32 -0.62 -0.94 116.42 118.96 3itm h ASP 759 Ca 0.17 -0.02 -0.22 0.00 0.02 0.00 0.00 57.03 56.98 3itm h ASP 759 Cb 0.49 -0.12 0.01 0.00 0.22 0.00 0.00 39.33 39.94 3itm h ASP 759 CO 0.02 0.37 -0.76 -0.07 -1.72 0.00 0.00 179.24 177.08 3itm h LEU 760 N 0.53 0.93 0.18 1.55 3.38 -0.30 -2.17 115.31 119.41 3itm h LEU 760 Ca 0.14 -0.63 -0.01 0.00 0.09 0.00 0.00 57.88 57.47 3itm h LEU 760 Cb 0.01 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.48 3itm h LEU 760 CO -0.02 1.41 -0.09 0.24 0.09 0.00 0.00 178.44 180.07 3itm h MET 761 N 0.51 -0.24 -0.50 1.13 2.86 -0.93 0.28 114.93 118.03 3itm h MET 761 Ca -0.05 0.02 0.10 0.00 -2.06 0.00 0.00 59.70 57.70 3itm h MET 761 Cb 1.39 0.05 -0.10 0.00 0.06 0.00 0.00 31.60 33.01 3itm h MET 761 CO 0.16 0.05 -0.21 -0.09 1.06 0.00 0.00 176.91 177.88 3itm h ARG 762 N -0.52 -0.09 -0.38 1.72 2.43 -1.23 0.25 114.38 116.58 3itm h ARG 762 Ca -0.02 0.01 -0.12 0.00 -0.81 0.00 0.00 59.98 59.03 3itm h ARG 762 Cb 0.39 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 3itm h ARG 762 CO 0.04 -0.06 -0.25 -0.44 -1.51 0.00 0.00 179.97 177.75 3itm h ASP 763 N -0.09 0.87 -0.32 -3.80 3.32 -1.26 -2.43 116.42 112.71 3itm h ASP 763 Ca 0.24 -0.43 -0.06 0.00 0.02 0.00 0.00 57.03 56.79 3itm h ASP 763 Cb 0.46 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.76 3itm h ASP 763 CO -0.56 1.11 -0.05 0.40 -1.72 0.00 0.00 179.24 178.42 3itm h ILE 764 N 0.63 1.27 -0.45 0.35 2.04 0.06 -2.32 117.51 119.08 3itm h ILE 764 Ca 0.08 -1.06 0.01 0.00 1.00 0.00 0.00 64.86 64.89 3itm h ILE 764 Cb 0.81 1.32 -0.03 0.00 -0.74 0.00 0.00 36.82 38.19 3itm h ILE 764 CO 0.07 0.34 0.28 0.40 0.00 0.00 0.00 178.15 179.24 3itm h ILE 765 N 0.38 1.07 -0.99 -0.67 2.04 -0.53 0.32 117.51 119.13 3itm h ILE 765 Ca 0.08 -0.19 0.14 0.00 1.00 0.00 0.00 64.86 65.89 3itm h ILE 765 Cb 0.52 0.46 -0.09 0.00 -0.74 0.00 0.00 36.82 36.97 3itm h ILE 765 CO 0.03 0.10 0.62 0.25 0.00 0.00 0.00 178.15 179.14 3itm h LEU 766 N 0.56 0.87 -0.65 1.44 6.46 -1.43 -1.91 115.31 120.66 3itm h LEU 766 Ca 0.17 0.06 0.00 0.00 -0.12 0.00 0.00 57.88 58.00 3itm h LEU 766 Cb -0.02 -0.11 0.00 0.00 -0.73 0.00 0.00 40.66 39.81 3itm h LEU 766 CO -0.07 0.42 0.00 0.00 -0.62 0.00 0.00 178.44 178.18 3itm n ALA 767 N -2.35 1.61 -0.02 1.25 0.00 0.08 -2.81 120.51 118.28 3itm n ALA 767 Ca 0.20 0.07 -0.11 0.00 0.00 0.00 0.00 53.44 53.60 3itm n ALA 767 Cb 0.41 -1.36 -0.06 0.00 0.00 0.00 0.00 19.45 18.44 3itm n ALA 767 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 3itm h THR 768 N 0.00 1.13 -0.96 0.00 2.02 -1.11 -3.40 112.91 110.58 3itm h THR 768 Ca 0.00 -0.38 -0.84 0.00 0.77 0.00 0.00 66.41 65.97 3itm h THR 768 Cb 0.32 1.18 0.02 0.00 -1.74 0.00 0.00 68.15 67.93 3itm h THR 768 CO 0.00 0.11 0.57 -0.67 0.37 0.00 0.00 175.52 175.91 3itm n ASP 769 N -4.93 0.99 0.29 4.18 4.64 -1.12 -4.57 116.55 116.03 3itm n ASP 769 Ca -0.05 1.14 0.18 0.00 -1.38 0.00 0.00 54.79 54.68 3itm n ASP 769 Cb 0.10 -0.85 0.79 0.00 -1.04 0.00 0.00 41.12 40.11 3itm n ASP 769 CO 0.00 0.00 0.00 -0.07 -0.82 0.00 0.00 177.20 176.31 3itm h LEU 770 N 4.53 0.00 -1.27 -2.67 4.07 -1.83 0.49 115.31 118.63 3itm h LEU 770 Ca -0.43 0.00 -0.05 0.00 0.08 0.00 0.00 57.88 57.48 3itm h LEU 770 Cb 1.33 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 43.05 3itm h LEU 770 CO 0.90 0.01 -0.03 0.00 -1.08 0.00 0.00 178.44 178.23 3itm h ALA 771 N 1.99 1.41 -0.48 1.53 0.00 -1.90 -1.52 119.26 120.29 3itm h ALA 771 Ca -0.00 -0.20 -0.13 0.00 0.00 0.00 0.00 54.91 54.58 3itm h ALA 771 Cb 0.41 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 3itm h ALA 771 CO 0.00 0.41 -0.19 1.25 0.00 0.00 0.00 179.25 180.73 3itm h HIS 772 N 0.43 1.12 -0.72 0.00 -0.00 -1.21 -2.70 115.15 112.07 3itm h HIS 772 Ca 0.09 -0.26 -0.05 0.00 -0.00 0.00 0.00 60.37 60.15 3itm h HIS 772 Cb 0.34 -0.26 -0.03 0.00 -0.00 0.00 0.00 27.41 27.45 3itm h HIS 772 CO 0.01 1.08 0.26 1.25 -0.00 0.00 0.00 177.93 180.53 3itm h HIS 773 N 0.83 1.13 -0.35 5.26 6.17 -1.17 -1.59 115.15 125.43 3itm h HIS 773 Ca 0.11 -0.10 -0.08 0.00 0.71 0.00 0.00 60.37 61.02 3itm h HIS 773 Cb 0.76 -0.33 -0.02 0.00 2.52 0.00 0.00 27.41 30.34 3itm h HIS 773 CO 0.05 0.88 -0.11 -0.07 0.71 0.00 0.00 177.93 179.40 3itm h LEU 774 N 1.05 0.58 -0.69 0.26 3.38 -1.27 0.51 115.31 119.12 3itm h LEU 774 Ca 0.24 -0.15 -0.12 0.00 0.09 0.00 0.00 57.88 57.93 3itm h LEU 774 Cb 0.26 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 3itm h LEU 774 CO -0.01 0.72 -0.57 -0.09 0.09 0.00 0.00 178.44 178.57 3itm h ARG 775 N 0.55 0.00 -0.56 1.13 2.43 -1.05 -3.05 114.38 113.83 3itm h ARG 775 Ca 0.10 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.27 3itm h ARG 775 Cb 0.51 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.06 3itm h ARG 775 CO 0.03 0.57 0.00 0.44 -1.51 0.00 0.00 179.97 179.50 3itm n ILE 776 N -3.63 0.74 -0.21 1.20 -5.35 -0.66 -4.67 119.36 106.78 3itm n ILE 776 Ca -0.01 -0.87 -0.02 0.00 -0.27 0.00 0.00 62.75 61.58 3itm n ILE 776 Cb 0.62 0.76 0.08 0.00 -1.74 0.00 0.00 39.64 39.36 3itm n ILE 776 CO 0.00 0.00 0.00 0.15 -1.76 0.00 0.00 176.55 174.94 3itm h PHE 777 N 4.43 0.60 -0.51 4.28 3.57 -0.80 -0.97 116.94 127.55 3itm h PHE 777 Ca 0.00 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.45 3itm h PHE 777 Cb 1.00 -0.18 -0.02 0.00 2.79 0.00 0.00 35.95 39.54 3itm h PHE 777 CO 0.37 0.28 -0.00 0.87 -2.23 0.00 0.00 178.31 177.60 3itm h LYS 778 N 0.61 0.85 -0.58 1.11 1.57 -1.83 0.24 116.57 118.53 3itm h LYS 778 Ca 0.28 -0.24 -0.01 0.00 -1.87 0.00 0.00 60.65 58.81 3itm h LYS 778 Cb 0.18 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.37 3itm h LYS 778 CO -0.18 0.85 0.34 -0.44 -0.57 0.00 0.00 179.45 179.45 3itm h ASP 779 N 0.79 0.71 -0.54 0.86 3.32 -1.70 0.28 116.42 120.15 3itm h ASP 779 Ca 0.15 -0.08 0.04 0.00 0.02 0.00 0.00 57.03 57.17 3itm h ASP 779 Cb 0.48 -0.18 -0.04 0.00 0.22 0.00 0.00 39.33 39.80 3itm h ASP 779 CO 0.02 0.58 0.29 -0.07 -1.72 0.00 0.00 179.24 178.34 3itm h LEU 780 N 0.79 0.43 -0.95 1.55 3.38 -0.48 0.19 115.31 120.21 3itm h LEU 780 Ca 0.21 0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.22 3itm h LEU 780 Cb 0.01 -0.06 -0.05 0.00 0.09 0.00 0.00 40.66 40.65 3itm h LEU 780 CO -0.04 0.29 0.63 -0.61 0.09 0.00 0.00 178.44 178.81 3itm h GLN 781 N 0.56 1.22 -0.20 1.13 4.15 -0.57 -1.59 115.11 119.81 3itm h GLN 781 Ca 0.23 -0.07 -0.04 0.00 0.77 0.00 0.00 58.65 59.54 3itm h GLN 781 Cb 0.12 -0.28 -0.01 0.00 0.21 0.00 0.00 27.48 27.53 3itm h GLN 781 CO -0.15 0.81 -0.03 -0.22 -1.93 0.00 0.00 178.83 177.31 3itm h LYS 782 N 1.26 0.38 -0.74 1.69 3.64 -0.01 -1.74 116.57 121.04 3itm h LYS 782 Ca 0.36 -0.13 0.12 0.00 -1.27 0.00 0.00 60.65 59.73 3itm h LYS 782 Cb -0.09 -0.03 -0.08 0.00 -0.41 0.00 0.00 32.23 31.62 3itm h LYS 782 CO -0.10 0.61 0.34 1.98 -2.27 0.00 0.00 179.45 180.01 3itm h MET 783 N 0.11 0.52 0.00 1.90 4.05 -0.53 -0.74 114.93 120.24 3itm h MET 783 Ca 0.05 -0.03 -0.12 0.00 -0.28 0.00 0.00 59.70 59.33 3itm h MET 783 Cb 0.45 -0.12 -0.02 0.00 -0.80 0.00 0.00 31.60 31.12 3itm h MET 783 CO 0.02 0.34 -0.56 0.00 0.23 0.00 0.00 176.91 176.94 3itm h ALA 784 N 1.49 0.89 0.13 0.39 0.00 -1.01 -0.54 119.26 120.62 3itm h ALA 784 Ca 0.39 -0.51 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 3itm h ALA 784 Cb 0.51 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.21 3itm h ALA 784 CO -0.34 0.70 -0.06 0.93 0.00 0.00 0.00 179.25 180.48 3itm h GLU 785 N 0.00 -0.17 0.00 0.00 5.08 -0.66 -3.30 114.58 115.53 3itm h GLU 785 Ca -0.01 0.01 -0.03 0.00 -1.00 0.00 0.00 59.36 58.34 3itm h GLU 785 Cb 1.12 0.04 -0.00 0.00 0.50 0.00 0.00 28.75 30.40 3itm h GLU 785 CO 0.07 0.24 -0.12 -0.39 -1.00 0.00 0.00 179.01 177.80 3itm h VAL 786 N -0.64 0.26 0.00 3.13 -1.51 -1.12 -3.49 116.25 112.88 3itm h VAL 786 Ca -0.02 -1.01 0.00 0.00 -1.23 0.00 0.00 66.70 64.44 3itm h VAL 786 Cb 0.49 1.82 0.00 0.00 -2.13 0.00 0.00 31.29 31.46 3itm h VAL 786 CO 0.03 0.12 0.00 0.61 -1.23 0.00 0.00 177.57 177.10 3itm n GLY 787 N 0.48 1.38 3.77 5.19 0.00 -0.22 -5.01 105.19 110.78 3itm n GLY 787 Ca 0.01 -1.44 -0.41 0.00 0.00 0.00 0.00 46.02 44.18 3itm n GLY 787 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 3itm n TYR 788 N 2.10 2.93 -3.94 1.61 9.36 -1.25 -4.89 117.16 123.08 3itm n TYR 788 Ca 0.00 0.42 -0.31 0.00 3.32 0.00 0.00 57.90 61.33 3itm n TYR 788 Cb 0.00 -2.54 -0.15 0.00 -0.63 0.00 0.00 39.34 36.02 3itm n TYR 788 CO 0.00 0.00 0.00 0.34 0.22 0.00 0.00 176.86 177.42 3itm s ASP 789 N -0.03 4.29 0.58 2.98 -1.08 -1.26 -4.98 116.67 117.17 3itm s ASP 789 Ca 0.55 -1.67 0.28 0.00 -0.52 0.00 0.00 52.55 51.20 3itm s ASP 789 Cb -0.48 -1.31 1.56 0.00 -1.46 0.00 0.00 42.92 41.23 3itm s ASP 789 CO 0.61 -0.33 2.02 -0.09 0.52 0.00 0.00 175.17 177.90 3itm h ARG 790 N 7.84 0.00 -0.01 4.34 2.43 -1.93 -1.13 114.38 125.92 3itm h ARG 790 Ca -0.12 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.05 3itm h ARG 790 Cb 1.04 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.59 3itm h ARG 790 CO 0.47 0.00 -0.12 0.09 -1.51 0.00 0.00 179.97 178.90 3itm n ASN 791 N -3.82 0.68 -4.61 -3.80 3.02 -1.26 -4.79 115.26 100.68 3itm n ASN 791 Ca 0.05 -0.78 -0.39 0.00 -0.03 0.00 0.00 54.58 53.43 3itm n ASN 791 Cb 0.47 -0.02 -0.09 0.00 -0.61 0.00 0.00 39.78 39.53 3itm n ASN 791 CO 0.00 0.00 0.00 0.21 -2.62 0.00 0.00 177.26 174.85 3itm s ASN 792 N -2.39 6.22 0.26 6.41 3.84 -0.43 -4.96 114.94 123.89 3itm s ASN 792 Ca 0.30 0.25 0.08 0.00 0.21 0.00 0.00 52.86 53.70 3itm s ASN 792 Cb 0.20 -2.19 0.31 0.00 -0.55 0.00 0.00 41.25 39.02 3itm s ASN 792 CO 0.46 -0.15 1.59 0.11 -2.79 0.00 0.00 177.10 176.32 3itm h LYS 793 N 8.15 0.11 -0.20 0.43 1.57 -1.86 -2.46 116.57 122.31 3itm h LYS 793 Ca -0.32 -0.08 0.03 0.00 -1.87 0.00 0.00 60.65 58.41 3itm h LYS 793 Cb 1.17 0.01 -0.03 0.00 0.08 0.00 0.00 32.23 33.46 3itm h LYS 793 CO 0.63 0.69 0.02 0.37 -0.57 0.00 0.00 179.45 180.58 3itm h GLN 794 N 0.08 0.09 -0.98 3.15 5.75 -1.95 -1.71 115.11 119.53 3itm h GLN 794 Ca -0.01 -0.01 0.10 0.00 -0.15 0.00 0.00 58.65 58.59 3itm h GLN 794 Cb 1.10 -0.02 -0.08 0.00 1.07 0.00 0.00 27.48 29.55 3itm h GLN 794 CO 0.09 0.06 0.62 0.45 -2.65 0.00 0.00 178.83 177.39 3itm h HIS 795 N 0.09 1.14 -0.02 3.99 3.86 -1.78 0.98 115.15 123.41 3itm h HIS 795 Ca 0.09 0.03 0.02 0.00 -1.16 0.00 0.00 60.37 59.35 3itm h HIS 795 Cb 0.10 -0.36 -0.02 0.00 1.06 0.00 0.00 27.41 28.19 3itm h HIS 795 CO -0.16 0.50 -0.08 0.45 0.86 0.00 0.00 177.93 179.50 3itm h HIS 796 N 1.04 -0.21 -0.06 2.45 3.86 -0.95 -0.01 115.15 121.26 3itm h HIS 796 Ca 0.46 0.01 0.02 0.00 -1.16 0.00 0.00 60.37 59.70 3itm h HIS 796 Cb 0.36 0.10 -0.02 0.00 1.06 0.00 0.00 27.41 28.91 3itm h HIS 796 CO -0.01 -0.13 -0.07 0.00 0.86 0.00 0.00 177.93 178.58 3itm h ARG 797 N -0.14 -0.10 -0.34 2.45 3.08 -0.54 -1.38 114.38 117.41 3itm h ARG 797 Ca 0.04 0.01 -0.00 0.00 0.07 0.00 0.00 59.98 60.09 3itm h ARG 797 Cb 0.19 0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.24 3itm h ARG 797 CO -0.10 -0.06 0.19 -0.07 -1.07 0.00 0.00 179.97 178.86 3itm h LEU 798 N -0.10 0.42 -0.63 3.04 3.38 -0.73 -2.07 115.31 118.62 3itm h LEU 798 Ca 0.05 -0.07 0.01 0.00 0.09 0.00 0.00 57.88 57.95 3itm h LEU 798 Cb 0.17 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 40.78 3itm h LEU 798 CO -0.12 0.37 0.42 0.25 0.09 0.00 0.00 178.44 179.45 3itm h LEU 799 N 0.43 0.72 -1.34 1.67 5.85 -0.80 -1.21 115.31 120.63 3itm h LEU 799 Ca 0.12 -0.02 0.01 0.00 0.84 0.00 0.00 57.88 58.84 3itm h LEU 799 Cb 0.04 -0.18 -0.04 0.00 0.37 0.00 0.00 40.66 40.85 3itm h LEU 799 CO -0.02 0.52 0.45 -0.07 -0.34 0.00 0.00 178.44 178.98 3itm h LEU 800 N 0.85 0.76 -0.12 2.25 3.38 -0.59 0.10 115.31 121.95 3itm h LEU 800 Ca 0.23 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.16 3itm h LEU 800 Cb -0.09 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.46 3itm h LEU 800 CO -0.05 0.55 -0.01 0.00 0.09 0.00 0.00 178.44 179.01 3itm h LEU 802 N -0.08 0.68 -0.91 0.00 5.85 -0.55 -0.38 115.31 119.92 3itm h LEU 802 Ca 0.03 0.01 -0.09 0.00 0.84 0.00 0.00 57.88 58.67 3itm h LEU 802 Cb 0.39 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.27 3itm h LEU 802 CO 0.01 0.46 -0.15 -0.07 -0.34 0.00 0.00 178.44 178.35 3itm h LEU 803 N 0.82 0.62 -0.28 2.25 3.38 -0.74 0.18 115.31 121.54 3itm h LEU 803 Ca 0.29 -0.19 -0.02 0.00 0.09 0.00 0.00 57.88 58.06 3itm h LEU 803 Cb 0.08 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 3itm h LEU 803 CO -0.13 0.79 0.09 -0.03 0.09 0.00 0.00 178.44 179.25 3itm h MET 804 N 0.57 0.44 -0.38 1.13 4.05 0.36 -1.71 114.93 119.38 3itm h MET 804 Ca 0.10 -0.09 -0.13 0.00 -0.28 0.00 0.00 59.70 59.30 3itm h MET 804 Cb 0.59 -0.06 -0.01 0.00 -0.80 0.00 0.00 31.60 31.31 3itm h MET 804 CO 0.04 0.49 -0.28 1.79 0.23 0.00 0.00 176.91 179.18 3itm h THR 805 N 0.29 1.28 -0.35 -0.77 1.35 -0.95 -2.19 112.91 111.57 3itm h THR 805 Ca 0.09 -1.42 0.05 0.00 -0.55 0.00 0.00 66.41 64.59 3itm h THR 805 Cb 0.24 1.27 -0.02 0.00 -1.73 0.00 0.00 68.15 67.91 3itm h THR 805 CO -0.00 0.47 0.24 0.28 -0.25 0.00 0.00 175.52 176.26 3itm h SER 806 N 0.69 0.21 -0.00 5.36 0.02 -0.57 -2.21 113.55 117.05 3itm h SER 806 Ca 0.08 -0.00 -0.23 0.00 -0.84 0.00 0.00 61.79 60.80 3itm h SER 806 Cb 0.81 -0.04 0.02 0.00 0.14 0.00 0.00 62.40 63.33 3itm h SER 806 CO 0.07 0.14 -0.89 0.00 -1.14 0.00 0.00 176.83 175.00 3itm h ASP 808 N 0.23 0.80 -0.58 0.00 3.58 -0.83 -2.04 116.42 117.58 3itm h ASP 808 Ca -0.11 0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.35 3itm h ASP 808 Cb 1.57 -0.15 0.00 0.00 1.72 0.00 0.00 39.33 42.47 3itm h ASP 808 CO 0.18 0.51 0.00 0.18 -2.88 0.00 0.00 179.24 177.23 3itm n LEU 809 N -4.64 3.33 0.27 2.28 4.77 -0.88 -4.51 117.00 117.61 3itm n LEU 809 Ca 0.11 -1.67 0.18 0.00 -0.03 0.00 0.00 56.01 54.61 3itm n LEU 809 Cb 0.16 -0.42 0.94 0.00 -2.33 0.00 0.00 43.42 41.77 3itm n LEU 809 CO 0.31 0.76 1.04 0.77 -1.33 0.00 0.00 177.39 178.95 3itm h SER 810 N 3.42 0.00 -1.25 -1.43 4.64 -1.24 0.16 113.55 117.85 3itm h SER 810 Ca 0.00 0.00 0.36 0.00 -0.47 0.00 0.00 61.79 61.68 3itm h SER 810 Cb 0.88 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.91 3itm h SER 810 CO 0.04 0.00 0.88 0.44 -0.87 0.00 0.00 176.83 177.33 3itm h ASP 811 N 0.00 0.06 0.37 4.97 3.32 -1.81 -0.91 116.42 122.42 3itm h ASP 811 Ca 0.00 0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.06 3itm h ASP 811 Cb 0.07 0.01 0.00 0.00 0.22 0.00 0.00 39.33 39.63 3itm h ASP 811 CO 0.00 0.00 0.00 0.00 -1.72 0.00 0.00 179.24 177.52 3itm n GLN 812 N -4.22 0.36 -0.10 3.56 1.13 0.04 -2.84 117.38 115.31 3itm n GLN 812 Ca 0.28 0.07 0.09 0.00 -1.94 0.00 0.00 57.00 55.49 3itm n GLN 812 Cb 1.28 -1.50 0.13 0.00 0.11 0.00 0.00 30.24 30.26 3itm n GLN 812 CO 0.00 0.00 0.00 0.25 -1.44 0.00 0.00 177.06 175.87 3itm n THR 813 N -1.25 0.35 -1.92 5.09 -2.24 -0.35 -4.00 114.28 109.96 3itm n THR 813 Ca 0.11 -0.67 0.00 0.00 -2.27 0.00 0.00 64.05 61.22 3itm n THR 813 Cb 0.16 1.06 0.00 0.00 -2.10 0.00 0.00 70.33 69.45 3itm n THR 813 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3itm n LYS 814 N 1.01 1.58 -0.78 -0.78 4.76 -1.13 -4.80 118.16 118.01 3itm n LYS 814 Ca 0.13 0.00 -0.29 0.00 -2.87 0.00 0.00 58.31 55.28 3itm n LYS 814 Cb 0.46 0.00 0.21 0.00 -1.84 0.00 0.00 35.03 33.87 3itm n LYS 814 CO 0.00 0.00 0.00 0.20 -1.37 0.00 0.00 177.40 176.23 3itm s GLY 815 N -1.64 1.57 0.13 0.72 0.00 -1.26 -4.86 107.32 101.99 3itm s GLY 815 Ca 0.00 -0.10 -0.20 0.00 0.00 0.00 0.00 44.72 44.42 3itm s GLY 815 CO 0.00 0.54 1.70 -0.25 0.00 0.00 0.00 173.10 175.09 3itm h TRP 816 N -2.26 -0.13 -1.02 1.90 2.91 -1.96 -2.19 115.95 113.20 3itm h TRP 816 Ca -0.57 0.02 0.25 0.00 1.13 0.00 0.00 58.89 59.73 3itm h TRP 816 Cb 1.32 0.09 -0.09 0.00 -0.51 0.00 0.00 29.16 29.97 3itm h TRP 816 CO 0.31 -0.10 0.66 0.87 -1.03 0.00 0.00 178.44 179.15 3itm h LYS 817 N -0.00 0.40 0.29 2.65 1.57 -1.99 -1.60 116.57 117.89 3itm h LYS 817 Ca 0.11 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.85 3itm h LYS 817 Cb 0.17 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.39 3itm h LYS 817 CO -0.24 0.27 -0.14 1.15 -0.57 0.00 0.00 179.45 179.92 3itm h THR 818 N 0.42 0.72 -0.76 -0.16 2.02 -1.74 -0.36 112.91 113.04 3itm h THR 818 Ca 0.57 -0.60 0.12 0.00 0.77 0.00 0.00 66.41 67.27 3itm h THR 818 Cb 1.42 1.02 -0.05 0.00 -1.74 0.00 0.00 68.15 68.80 3itm h THR 818 CO -0.28 0.12 0.50 0.71 0.37 0.00 0.00 175.52 176.94 3itm h THR 819 N -0.73 0.89 0.16 3.16 1.35 -1.37 0.61 112.91 116.98 3itm h THR 819 Ca -0.04 -0.20 -0.01 0.00 -0.55 0.00 0.00 66.41 65.61 3itm h THR 819 Cb 0.49 0.25 0.00 0.00 -1.73 0.00 0.00 68.15 67.16 3itm h THR 819 CO 0.07 0.11 -0.08 -0.09 -0.25 0.00 0.00 175.52 175.27 3itm h ARG 820 N 0.59 -0.21 -0.38 4.72 2.43 -1.15 -0.15 114.38 120.23 3itm h ARG 820 Ca 0.36 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.55 3itm h ARG 820 Cb 0.60 0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 30.18 3itm h ARG 820 CO -0.13 -0.00 0.24 -0.22 -1.51 0.00 0.00 179.97 178.35 3itm h LYS 821 N -0.39 0.51 -0.58 0.20 1.63 -0.90 -1.94 116.57 115.11 3itm h LYS 821 Ca -0.02 -0.04 -0.03 0.00 -0.85 0.00 0.00 60.65 59.71 3itm h LYS 821 Cb 0.31 -0.11 -0.03 0.00 -0.60 0.00 0.00 32.23 31.80 3itm h LYS 821 CO 0.04 0.36 0.25 0.82 -3.45 0.00 0.00 179.45 177.47 3itm h ILE 822 N 0.51 1.22 -0.92 2.00 5.03 -0.77 -1.42 117.51 123.16 3itm h ILE 822 Ca 0.14 -0.66 0.12 0.00 -0.12 0.00 0.00 64.86 64.33 3itm h ILE 822 Cb -0.03 0.58 -0.08 0.00 -3.03 0.00 0.00 36.82 34.26 3itm h ILE 822 CO -0.03 0.26 0.55 0.00 -0.68 0.00 0.00 178.15 178.25 3itm h ALA 823 N 1.09 1.38 -0.02 1.87 0.00 -0.87 -1.01 119.26 121.71 3itm h ALA 823 Ca 0.19 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.15 3itm h ALA 823 Cb 0.17 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 3itm h ALA 823 CO -0.02 0.13 -0.00 1.49 0.00 0.00 0.00 179.25 180.84 3itm h GLU 824 N 0.86 -0.00 -0.43 0.00 4.81 -0.77 -2.78 114.58 116.28 3itm h GLU 824 Ca 0.47 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.69 3itm h GLU 824 Cb 0.50 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.85 3itm h GLU 824 CO -0.28 -0.00 0.22 -0.07 -0.73 0.00 0.00 179.01 178.15 3itm h LEU 825 N -0.00 0.52 -0.39 1.64 3.38 -0.38 0.35 115.31 120.42 3itm h LEU 825 Ca 0.01 -0.03 -0.17 0.00 0.09 0.00 0.00 57.88 57.77 3itm h LEU 825 Cb 0.01 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 40.63 3itm h LEU 825 CO -0.02 0.43 -0.48 -0.29 0.09 0.00 0.00 178.44 178.17 3itm h ILE 826 N 0.59 1.28 -0.52 1.22 6.09 -1.07 -0.84 117.51 124.26 3itm h ILE 826 Ca 0.15 -1.66 0.03 0.00 -1.37 0.00 0.00 64.86 62.00 3itm h ILE 826 Cb 0.03 1.54 -0.04 0.00 0.47 0.00 0.00 36.82 38.83 3itm h ILE 826 CO -0.02 0.54 0.31 1.88 -3.07 0.00 0.00 178.15 177.79 3itm h TYR 827 N 0.67 0.58 0.00 2.19 -1.99 -1.17 -0.93 116.97 116.32 3itm h TYR 827 Ca 0.03 0.02 -0.03 0.00 2.00 0.00 0.00 58.73 60.75 3itm h TYR 827 Cb 1.07 -0.19 -0.00 0.00 2.00 0.00 0.00 36.73 39.60 3itm h TYR 827 CO 0.06 0.33 -0.16 -0.22 -0.00 0.00 0.00 178.16 178.17 3itm h LYS 828 N 0.62 0.00 0.00 4.88 3.64 -0.27 -1.27 116.57 124.18 3itm h LYS 828 Ca 0.21 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.58 3itm h LYS 828 Cb 0.03 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.85 3itm h LYS 828 CO -0.10 0.16 -0.03 1.49 -2.27 0.00 0.00 179.45 178.70 3itm h GLU 829 N 0.00 0.01 -0.69 1.90 4.81 -0.71 -3.01 114.58 116.89 3itm h GLU 829 Ca -0.00 -0.02 -0.07 0.00 -0.13 0.00 0.00 59.36 59.14 3itm h GLU 829 Cb 0.45 0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.81 3itm h GLU 829 CO 0.02 0.96 0.17 0.35 -0.73 0.00 0.00 179.01 179.78 3itm h PHE 830 N -0.92 1.17 0.00 0.92 3.57 -0.70 0.88 116.94 121.85 3itm h PHE 830 Ca -0.01 -0.14 0.00 0.00 3.53 0.00 0.00 57.97 61.35 3itm h PHE 830 Cb 0.98 -0.33 0.00 0.00 2.79 0.00 0.00 35.95 39.39 3itm h PHE 830 CO 0.26 0.96 0.00 1.19 -2.23 0.00 0.00 178.31 178.48 3itm n PHE 831 N -4.25 0.00 -0.62 0.41 3.01 -0.52 -5.11 117.46 110.38 3itm n PHE 831 Ca 0.05 0.00 -0.09 0.00 1.01 0.00 0.00 57.45 58.41 3itm n PHE 831 Cb 0.26 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.71 3itm n PHE 831 CO 0.00 0.00 0.00 -1.13 1.01 0.00 0.00 176.76 176.64 3itm n SER 832 N -0.90 -0.17 0.00 4.37 3.41 0.30 -5.06 113.62 115.57 3itm n SER 832 Ca 0.13 -1.14 0.00 0.00 -0.26 0.00 0.00 58.87 57.60 3itm n SER 832 Cb 0.06 -0.18 0.00 0.00 -0.26 0.00 0.00 64.21 63.83 3itm n SER 832 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 175.04 174.77 3itm n LEU 836 N 4.61 0.00 0.00 1.04 7.94 -1.26 -5.12 117.00 124.22 3itm n LEU 836 Ca 0.10 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.00 3itm n LEU 836 Cb 0.18 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.13 3itm n LEU 836 CO 0.42 0.00 0.00 1.21 -1.11 0.00 0.00 177.39 177.91 3itm n GLU 837 N 0.00 0.00 -1.65 1.96 2.13 -1.26 -5.13 120.64 116.69 3itm n GLU 837 Ca 0.00 0.00 -0.39 0.00 0.66 0.00 0.00 57.16 57.43 3itm n GLU 837 Cb 0.00 0.00 -0.03 0.00 0.27 0.00 0.00 31.44 31.68 3itm n GLU 837 CO 0.00 0.00 0.00 0.21 -0.41 0.00 0.00 177.13 176.93 3itm s LYS 838 N 0.00 2.53 0.42 5.31 2.20 -1.26 -4.91 119.74 124.02 3itm s LYS 838 Ca 0.00 1.51 -0.15 0.00 -0.36 0.00 0.00 55.97 56.97 3itm s LYS 838 Cb 0.00 -4.48 -0.12 0.00 -1.51 0.00 0.00 37.83 31.72 3itm s LYS 838 CO 0.00 -2.80 -0.10 0.00 -0.36 0.00 0.00 175.35 172.09 3itm n ALA 839 N 14.03 -2.80 1.41 3.13 0.00 -1.26 -5.24 120.51 129.78 3itm n ALA 839 Ca 0.32 -0.03 0.07 0.00 0.00 0.00 0.00 53.44 53.80 3itm n ALA 839 Cb 0.51 -1.17 0.30 0.00 0.00 0.00 0.00 19.45 19.09 3itm n ALA 839 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.50 177.38 3itm n MET 840 N 1.25 1.49 0.00 0.00 1.56 -1.26 -5.15 117.12 115.01 3itm n MET 840 Ca 0.07 -0.75 0.00 0.00 -0.27 0.00 0.00 57.70 56.74 3itm n MET 840 Cb 0.39 -1.28 0.00 0.00 2.15 0.00 0.00 33.22 34.48 3itm n MET 840 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 3itm n MET 845 N 0.03 0.00 -0.11 2.12 0.00 -1.26 -4.88 117.12 113.02 3itm n MET 845 Ca 0.12 0.00 -0.03 0.00 0.00 0.00 0.00 57.70 57.79 3itm n MET 845 Cb 0.22 0.00 -0.03 0.00 0.00 0.00 0.00 33.22 33.41 3itm n MET 845 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 175.97 174.06 3itm n GLU 846 N 0.00 -0.11 0.21 3.17 4.07 -1.26 -2.56 120.64 124.16 3itm n GLU 846 Ca 0.00 0.89 0.08 0.00 -0.06 0.00 0.00 57.16 58.06 3itm n GLU 846 Cb 0.00 -1.32 0.47 0.00 -0.06 0.00 0.00 31.44 30.53 3itm n GLU 846 CO 0.00 0.00 0.00 1.98 -0.06 0.00 0.00 177.13 179.05 3itm h MET 847 N 0.00 0.00 -0.54 5.31 4.05 -2.01 -1.70 114.93 120.05 3itm h MET 847 Ca 0.04 0.00 -0.02 0.00 -0.28 0.00 0.00 59.70 59.44 3itm h MET 847 Cb 0.11 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 30.88 3itm h MET 847 CO -0.24 0.28 0.26 1.98 0.23 0.00 0.00 176.91 179.42 3itm h MET 848 N 0.00 0.77 -0.37 0.39 1.85 -1.93 -2.22 114.93 113.42 3itm h MET 848 Ca -0.00 -0.11 -0.16 0.00 -0.61 0.00 0.00 59.70 58.82 3itm h MET 848 Cb 0.68 -0.14 -0.01 0.00 0.43 0.00 0.00 31.60 32.56 3itm h MET 848 CO 0.04 0.63 -0.39 -0.44 -0.40 0.00 0.00 176.91 176.34 3itm h ASP 849 N 0.72 0.95 -0.87 1.39 3.32 -1.09 -1.39 116.42 119.44 3itm h ASP 849 Ca 0.19 -0.44 0.10 0.00 0.02 0.00 0.00 57.03 56.90 3itm h ASP 849 Cb 0.11 -0.27 -0.06 0.00 0.22 0.00 0.00 39.33 39.32 3itm h ASP 849 CO -0.02 1.22 0.57 -0.09 -1.72 0.00 0.00 179.24 179.19 3itm h ARG 850 N 0.73 0.81 0.04 3.56 2.43 -1.41 -1.55 114.38 118.98 3itm h ARG 850 Ca 0.06 -0.05 -0.24 0.00 -0.81 0.00 0.00 59.98 58.94 3itm h ARG 850 Cb 0.98 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 30.32 3itm h ARG 850 CO 0.09 0.53 -1.17 1.49 -1.51 0.00 0.00 179.97 179.40 3itm h GLU 851 N 0.83 0.08 0.00 0.20 4.57 -0.97 -2.89 114.58 116.41 3itm h GLU 851 Ca 0.41 -0.14 0.00 0.00 -1.18 0.00 0.00 59.36 58.45 3itm h GLU 851 Cb 0.46 0.05 0.00 0.00 -0.16 0.00 0.00 28.75 29.10 3itm h GLU 851 CO -0.17 1.01 0.00 1.57 -1.18 0.00 0.00 179.01 180.23 3itm h LYS 852 N 0.02 0.00 0.00 1.92 2.10 -1.11 -2.87 116.57 116.63 3itm h LYS 852 Ca -0.09 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.56 3itm h LYS 852 Cb 1.86 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.19 3itm h LYS 852 CO 0.14 0.00 0.00 0.00 -2.00 0.00 0.00 179.45 177.59 3itm n ALA 853 N -2.01 1.17 0.41 0.07 0.00 -0.60 -2.26 120.51 117.29 3itm n ALA 853 Ca 0.04 -0.01 0.11 0.00 0.00 0.00 0.00 53.44 53.58 3itm n ALA 853 Cb 0.48 -1.05 0.03 0.00 0.00 0.00 0.00 19.45 18.91 3itm n ALA 853 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3itm n TYR 854 N -1.48 0.45 -0.07 0.00 4.02 -1.08 -4.49 117.16 114.51 3itm n TYR 854 Ca 0.01 0.13 -0.07 0.00 -0.01 0.00 0.00 57.90 57.96 3itm n TYR 854 Cb 0.04 -0.60 -0.01 0.00 -0.02 0.00 0.00 39.34 38.75 3itm n TYR 854 CO 0.00 0.00 0.00 0.82 -1.01 0.00 0.00 176.86 176.67 3itm h ILE 855 N 0.00 0.37 -0.10 -0.72 1.08 -1.60 -2.52 117.51 114.02 3itm h ILE 855 Ca 0.00 0.00 0.03 0.00 -0.39 0.00 0.00 64.86 64.50 3itm h ILE 855 Cb 0.82 0.37 -0.05 0.00 -3.07 0.00 0.00 36.82 34.88 3itm h ILE 855 CO 0.00 0.00 -0.47 -0.65 -0.69 0.00 0.00 178.15 176.34 3itm h PRO 856 N -0.22 -0.50 -0.52 2.37 0.11 -1.80 0.87 132.00 132.31 3itm h PRO 856 Ca 0.16 0.03 0.09 0.00 0.11 0.00 0.00 66.00 66.39 3itm h PRO 856 Cb 0.46 0.11 -0.03 0.00 0.11 0.00 0.00 31.00 31.66 3itm h PRO 856 CO -0.43 -0.33 0.35 1.05 -0.21 0.00 0.00 178.00 178.43 3itm h GLU 857 N -0.52 0.33 -0.07 1.05 4.11 -1.77 0.15 114.58 117.86 3itm h GLU 857 Ca 0.03 -0.02 -0.23 0.00 0.07 0.00 0.00 59.36 59.21 3itm h GLU 857 Cb 0.60 -0.08 0.01 0.00 0.50 0.00 0.00 28.75 29.78 3itm h GLU 857 CO -0.37 0.22 -0.87 -0.07 0.07 0.00 0.00 179.01 177.99 3itm h LEU 858 N 0.35 0.75 -0.20 3.06 3.38 -0.98 0.19 115.31 121.86 3itm h LEU 858 Ca 0.24 -0.54 -0.15 0.00 0.09 0.00 0.00 57.88 57.52 3itm h LEU 858 Cb 0.49 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.02 3itm h LEU 858 CO -0.06 1.33 -0.45 -0.61 0.09 0.00 0.00 178.44 178.73 3itm h GLN 859 N 0.38 0.65 -0.15 1.13 5.75 0.09 -0.46 115.11 122.50 3itm h GLN 859 Ca -0.07 -0.44 0.00 0.00 -0.15 0.00 0.00 58.65 57.99 3itm h GLN 859 Cb 1.49 0.06 -0.01 0.00 1.07 0.00 0.00 27.48 30.10 3itm h GLN 859 CO 0.16 1.06 0.10 0.82 -2.65 0.00 0.00 178.83 178.32 3itm h ILE 860 N 0.34 1.05 -0.43 2.39 2.04 -0.58 0.10 117.51 122.42 3itm h ILE 860 Ca -0.00 -0.10 0.06 0.00 1.00 0.00 0.00 64.86 65.81 3itm h ILE 860 Cb 1.06 0.85 -0.02 0.00 -0.74 0.00 0.00 36.82 37.97 3itm h ILE 860 CO 0.10 0.05 0.29 -1.28 0.00 0.00 0.00 178.15 177.31 3itm h SER 861 N 0.20 0.31 -0.37 1.72 0.87 -0.89 0.52 113.55 115.90 3itm h SER 861 Ca 0.06 -0.00 -0.17 0.00 -1.23 0.00 0.00 61.79 60.45 3itm h SER 861 Cb -0.01 -0.07 -0.00 0.00 -0.44 0.00 0.00 62.40 61.88 3itm h SER 861 CO -0.01 0.20 -0.41 0.15 -0.53 0.00 0.00 176.83 176.23 3itm h PHE 862 N 0.35 1.13 -0.19 2.24 3.57 0.12 -2.11 116.94 122.06 3itm h PHE 862 Ca 0.19 -0.35 -0.07 0.00 3.53 0.00 0.00 57.97 61.27 3itm h PHE 862 Cb 0.30 -0.23 -0.00 0.00 2.79 0.00 0.00 35.95 38.80 3itm h PHE 862 CO -0.00 1.19 -0.15 0.52 -2.23 0.00 0.00 178.31 177.64 3itm h MET 863 N 0.76 0.43 0.00 1.11 0.00 0.19 -1.87 114.93 115.55 3itm h MET 863 Ca 0.05 -0.21 -0.12 0.00 0.00 0.00 0.00 59.70 59.42 3itm h MET 863 Cb 1.01 0.00 -0.02 0.00 0.00 0.00 0.00 31.60 32.59 3itm h MET 863 CO 0.10 0.76 -0.58 0.93 0.00 0.00 0.00 176.91 178.13 3itm h GLU 864 N 0.10 0.00 0.00 1.72 5.08 -0.89 0.15 114.58 120.74 3itm h GLU 864 Ca 0.03 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 3itm h GLU 864 Cb 0.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.92 3itm h GLU 864 CO 0.04 0.58 -1.59 0.72 -1.00 0.00 0.00 179.01 177.76 3itm n HIS 865 N -3.77 0.00 0.07 4.33 8.25 -0.80 -4.60 115.22 118.70 3itm n HIS 865 Ca -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.45 3itm n HIS 865 Cb 0.60 -0.30 0.00 0.00 1.12 0.00 0.00 29.99 31.41 3itm n HIS 865 CO 0.00 0.00 0.00 -0.89 0.64 0.00 0.00 176.34 176.09 3itm n ILE 866 N -1.95 0.60 0.30 1.59 2.08 -0.89 -4.83 119.36 116.26 3itm n ILE 866 Ca -0.02 0.20 -0.15 0.00 0.56 0.00 0.00 62.75 63.34 3itm n ILE 866 Cb 0.35 -1.14 -0.07 0.00 -0.75 0.00 0.00 39.64 38.02 3itm n ILE 866 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 3itm h ALA 867 N 0.00 -0.78 -0.38 -1.39 0.00 -1.35 -3.05 119.26 112.32 3itm h ALA 867 Ca 0.00 -0.20 0.03 0.00 0.00 0.00 0.00 54.91 54.74 3itm h ALA 867 Cb 0.11 0.30 -0.03 0.00 0.00 0.00 0.00 17.79 18.17 3itm h ALA 867 CO 0.00 -0.79 0.19 0.52 0.00 0.00 0.00 179.25 179.17 3itm h MET 868 N -1.06 0.38 -0.99 0.00 2.86 -1.22 -1.08 114.93 113.83 3itm h MET 868 Ca -0.08 -0.02 0.19 0.00 -2.06 0.00 0.00 59.70 57.73 3itm h MET 868 Cb 0.65 -0.09 -0.10 0.00 0.06 0.00 0.00 31.60 32.13 3itm h MET 868 CO 0.13 0.25 0.61 -1.35 1.06 0.00 0.00 176.91 177.62 3itm h PRO 869 N 0.39 0.69 -0.40 -0.22 0.11 -1.78 0.16 132.00 130.95 3itm h PRO 869 Ca 0.16 -0.04 -0.03 0.00 0.11 0.00 0.00 66.00 66.20 3itm h PRO 869 Cb 0.06 -0.16 -0.02 0.00 0.11 0.00 0.00 31.00 31.00 3itm h PRO 869 CO -0.11 0.46 0.15 0.82 -0.21 0.00 0.00 178.00 179.11 3itm h ILE 870 N 0.71 1.20 -0.00 4.15 2.04 -1.09 -0.46 117.51 124.06 3itm h ILE 870 Ca 0.56 -0.63 0.00 0.00 1.00 0.00 0.00 64.86 65.79 3itm h ILE 870 Cb 0.94 0.87 0.00 0.00 -0.74 0.00 0.00 36.82 37.89 3itm h ILE 870 CO -0.34 0.23 -0.17 -1.22 0.00 0.00 0.00 178.15 176.65 3itm n TYR 871 N -4.63 0.00 -0.03 1.37 4.02 -0.88 -2.01 117.16 115.00 3itm n TYR 871 Ca -0.00 0.00 -0.14 0.00 -0.01 0.00 0.00 57.90 57.75 3itm n TYR 871 Cb 0.15 -0.39 -0.10 0.00 -0.02 0.00 0.00 39.34 38.98 3itm n TYR 871 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 176.86 175.63 3itm h LYS 872 N 0.04 0.14 -0.34 -0.72 3.11 -0.15 -2.83 116.57 115.81 3itm h LYS 872 Ca 0.00 -0.10 0.07 0.00 -2.81 0.00 0.00 60.65 57.81 3itm h LYS 872 Cb 0.48 0.02 -0.07 0.00 -1.00 0.00 0.00 32.23 31.67 3itm h LYS 872 CO 0.00 0.74 -0.09 -0.07 -2.81 0.00 0.00 179.45 177.22 3itm h LEU 873 N -0.44 -0.34 -0.70 5.20 3.38 -0.90 0.30 115.31 121.81 3itm h LEU 873 Ca -0.01 0.11 0.08 0.00 0.09 0.00 0.00 57.88 58.15 3itm h LEU 873 Cb 0.75 0.22 -0.07 0.00 0.09 0.00 0.00 40.66 41.66 3itm h LEU 873 CO 0.02 -0.12 0.36 -0.07 0.09 0.00 0.00 178.44 178.72 3itm h LEU 874 N -0.01 0.49 -0.94 1.67 3.38 -1.46 -0.37 115.31 118.07 3itm h LEU 874 Ca 0.17 0.05 -0.08 0.00 0.09 0.00 0.00 57.88 58.11 3itm h LEU 874 Cb 0.26 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.96 3itm h LEU 874 CO -0.36 0.29 -0.04 -0.61 0.09 0.00 0.00 178.44 177.81 3itm h GLN 875 N 0.63 0.73 -0.52 1.13 4.15 -1.19 0.57 115.11 120.62 3itm h GLN 875 Ca 0.33 -0.21 -0.01 0.00 0.77 0.00 0.00 58.65 59.53 3itm h GLN 875 Cb 0.31 -0.08 -0.03 0.00 0.21 0.00 0.00 27.48 27.90 3itm h GLN 875 CO -0.24 0.77 0.27 -0.44 -1.93 0.00 0.00 178.83 177.26 3itm h ASP 876 N 0.68 0.64 0.53 -0.69 3.32 0.72 -3.01 116.42 118.61 3itm h ASP 876 Ca 0.13 -0.05 -0.29 0.00 0.02 0.00 0.00 57.03 56.84 3itm h ASP 876 Cb 0.48 -0.16 -0.03 0.00 0.22 0.00 0.00 39.33 39.83 3itm h ASP 876 CO 0.02 0.53 -1.58 -0.07 -1.72 0.00 0.00 179.24 176.43 3itm h LEU 877 N 0.72 0.13 -7.15 1.55 3.38 -1.03 -3.44 115.31 109.48 3itm h LEU 877 Ca 0.18 -0.23 -0.59 0.00 0.09 0.00 0.00 57.88 57.33 3itm h LEU 877 Cb 0.05 -0.04 -0.40 0.00 0.09 0.00 0.00 40.66 40.36 3itm h LEU 877 CO -0.03 1.20 -0.75 -0.36 0.09 0.00 0.00 178.44 178.59 3itm s PHE 878 N -2.62 1.82 0.32 1.13 0.08 0.20 -4.96 117.98 113.95 3itm s PHE 878 Ca -0.07 -1.89 0.11 0.00 0.12 0.00 0.00 56.93 55.20 3itm s PHE 878 Cb 0.08 -1.78 0.94 0.00 -0.57 0.00 0.00 43.02 41.69 3itm s PHE 878 CO 0.82 -0.87 1.70 -1.35 -0.10 0.00 0.00 175.22 175.42 3itm h PRO 879 N 7.87 0.44 0.00 0.24 0.11 -1.80 0.15 132.00 139.00 3itm h PRO 879 Ca -0.11 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.97 3itm h PRO 879 Cb 1.00 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.01 3itm h PRO 879 CO 0.47 0.29 0.00 0.87 -0.21 0.00 0.00 178.00 179.42 3itm h LYS 880 N 0.45 0.00 -0.03 1.05 1.57 -1.92 -1.68 116.57 116.01 3itm h LYS 880 Ca 0.67 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.45 3itm h LYS 880 Cb 1.38 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.69 3itm h LYS 880 CO -0.54 0.00 0.00 0.00 -0.57 0.00 0.00 179.45 178.34 3itm n ALA 881 N -1.81 2.62 -0.21 3.86 0.00 0.51 -4.21 120.51 121.27 3itm n ALA 881 Ca -0.01 -0.24 0.01 0.00 0.00 0.00 0.00 53.44 53.21 3itm n ALA 881 Cb 0.09 -1.32 0.11 0.00 0.00 0.00 0.00 19.45 18.33 3itm n ALA 881 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3itm h ALA 882 N 3.85 0.65 -0.99 0.00 0.00 -1.45 0.31 119.26 121.64 3itm h ALA 882 Ca 0.00 0.18 0.30 0.00 0.00 0.00 0.00 54.91 55.39 3itm h ALA 882 Cb 0.13 0.29 -0.14 0.00 0.00 0.00 0.00 17.79 18.06 3itm h ALA 882 CO 0.00 -0.37 0.53 1.49 0.00 0.00 0.00 179.25 180.90 3itm h GLU 883 N 0.16 0.33 -0.25 0.00 4.81 -1.84 -0.93 114.58 116.86 3itm h GLU 883 Ca 0.33 -0.02 -0.16 0.00 -0.13 0.00 0.00 59.36 59.38 3itm h GLU 883 Cb 0.53 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.83 3itm h GLU 883 CO -0.50 0.22 -0.47 -0.07 -0.73 0.00 0.00 179.01 177.46 3itm h LEU 884 N 0.34 0.84 -0.38 1.64 3.38 -1.23 -1.99 115.31 117.92 3itm h LEU 884 Ca 0.70 -0.54 -0.12 0.00 0.09 0.00 0.00 57.88 58.01 3itm h LEU 884 Cb 1.54 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 42.04 3itm h LEU 884 CO -0.60 1.22 -0.23 0.22 0.09 0.00 0.00 178.44 179.14 3itm h TYR 885 N 0.50 0.97 -0.79 1.13 3.20 -1.10 -2.01 116.97 118.88 3itm h TYR 885 Ca 0.01 -0.26 0.06 0.00 3.14 0.00 0.00 58.73 61.68 3itm h TYR 885 Cb 1.07 -0.22 -0.05 0.00 1.54 0.00 0.00 36.73 39.08 3itm h TYR 885 CO 0.08 1.03 0.52 0.93 -1.64 0.00 0.00 178.16 179.07 3itm h GLU 886 N 0.63 0.85 0.08 1.82 5.08 -1.27 0.14 114.58 121.91 3itm h GLU 886 Ca 0.08 -0.05 -0.27 0.00 -1.00 0.00 0.00 59.36 58.12 3itm h GLU 886 Cb 0.80 -0.19 0.02 0.00 0.50 0.00 0.00 28.75 29.87 3itm h GLU 886 CO 0.07 0.56 -1.14 -0.09 -1.00 0.00 0.00 179.01 177.41 3itm h ARG 887 N 0.87 0.48 -0.40 2.33 2.43 -1.08 -0.67 114.38 118.34 3itm h ARG 887 Ca 0.33 -0.62 -0.06 0.00 -0.81 0.00 0.00 59.98 58.82 3itm h ARG 887 Cb 0.19 0.20 -0.02 0.00 -0.42 0.00 0.00 29.97 29.93 3itm h ARG 887 CO -0.11 1.25 -0.00 0.28 -1.51 0.00 0.00 179.97 179.88 3itm h VAL 888 N 0.22 1.22 -0.38 0.20 2.07 -1.07 -1.52 116.25 116.99 3itm h VAL 888 Ca -0.14 -0.88 -0.03 0.00 0.82 0.00 0.00 66.70 66.46 3itm h VAL 888 Cb 1.81 0.92 -0.02 0.00 -1.52 0.00 0.00 31.29 32.48 3itm h VAL 888 CO 0.21 0.31 0.11 0.00 0.02 0.00 0.00 177.57 178.21 3itm h ALA 889 N 1.40 0.50 -0.34 1.67 0.00 -0.46 -0.43 119.26 121.60 3itm h ALA 889 Ca 0.12 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.79 3itm h ALA 889 Cb 0.38 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 3itm h ALA 889 CO 0.01 0.16 -0.09 1.03 0.00 0.00 0.00 179.25 180.36 3itm h SER 890 N 0.47 0.55 -0.25 0.00 0.87 -1.01 -1.43 113.55 112.74 3itm h SER 890 Ca 0.12 -0.14 -0.09 0.00 -1.23 0.00 0.00 61.79 60.45 3itm h SER 890 Cb 0.28 -0.15 -0.00 0.00 -0.44 0.00 0.00 62.40 62.09 3itm h SER 890 CO -0.00 0.68 -0.21 0.78 -0.53 0.00 0.00 176.83 177.55 3itm h ASN 891 N 0.53 0.62 -0.93 6.23 2.35 -0.86 -1.56 115.58 121.96 3itm h ASN 891 Ca 0.10 -0.45 0.23 0.00 -0.55 0.00 0.00 56.30 55.63 3itm h ASN 891 Cb 0.48 -0.17 -0.06 0.00 0.05 0.00 0.00 38.32 38.61 3itm h ASN 891 CO 0.03 0.95 0.63 -0.09 -1.65 0.00 0.00 177.43 177.29 3itm h ARG 892 N 0.30 0.29 -0.30 0.81 1.12 -0.75 -0.40 114.38 115.45 3itm h ARG 892 Ca 0.05 -0.02 -0.15 0.00 -1.11 0.00 0.00 59.98 58.75 3itm h ARG 892 Cb 0.75 -0.06 -0.00 0.00 -0.01 0.00 0.00 29.97 30.65 3itm h ARG 892 CO 0.05 0.19 -0.40 1.49 -3.11 0.00 0.00 179.97 178.19 3itm h GLU 893 N 0.30 0.80 -0.39 0.20 4.57 -0.79 -1.71 114.58 117.54 3itm h GLU 893 Ca 0.48 -0.46 -0.08 0.00 -1.18 0.00 0.00 59.36 58.12 3itm h GLU 893 Cb 1.38 0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 30.00 3itm h GLU 893 CO -0.15 1.09 -0.06 1.25 -1.18 0.00 0.00 179.01 179.97 3itm h HIS 894 N 0.57 0.81 -0.32 0.92 2.76 -0.17 0.95 115.15 120.68 3itm h HIS 894 Ca 0.03 -0.16 0.05 0.00 -2.20 0.00 0.00 60.37 58.10 3itm h HIS 894 Cb 1.00 -0.20 -0.05 0.00 1.55 0.00 0.00 27.41 29.70 3itm h HIS 894 CO 0.07 0.85 0.02 -1.49 -1.30 0.00 0.00 177.93 176.08 3itm h TRP 895 N 0.55 0.02 -0.23 5.26 4.06 -1.15 0.39 115.95 124.86 3itm h TRP 895 Ca 0.10 0.02 0.05 0.00 2.06 0.00 0.00 58.89 61.12 3itm h TRP 895 Cb 0.56 0.04 -0.05 0.00 -1.00 0.00 0.00 29.16 28.71 3itm h TRP 895 CO 0.05 -0.03 -0.07 1.15 -3.56 0.00 0.00 178.44 175.98 3itm h THR 896 N 0.12 0.74 -0.16 1.49 2.02 -0.93 0.35 112.91 116.54 3itm h THR 896 Ca 0.15 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.37 3itm h THR 896 Cb 0.19 0.74 -0.04 0.00 -1.74 0.00 0.00 68.15 67.31 3itm h THR 896 CO -0.24 0.00 -0.06 0.11 0.37 0.00 0.00 175.52 175.70 3itm h LYS 897 N -0.02 -0.03 -0.93 6.66 1.57 -0.23 -0.38 116.57 123.20 3itm h LYS 897 Ca 0.11 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.90 3itm h LYS 897 Cb 0.19 0.01 -0.05 0.00 0.08 0.00 0.00 32.23 32.46 3itm h LYS 897 CO -0.25 -0.02 0.60 0.28 -0.57 0.00 0.00 179.45 179.49 3itm h VAL 898 N -0.04 1.25 0.00 0.50 2.07 -0.03 -3.32 116.25 116.68 3itm h VAL 898 Ca 0.09 -0.48 0.00 0.00 0.82 0.00 0.00 66.70 67.12 3itm h VAL 898 Cb 0.16 -0.11 0.00 0.00 -1.52 0.00 0.00 31.29 29.83 3itm h VAL 898 CO -0.19 0.25 0.16 -0.24 0.02 0.00 0.00 177.57 177.56 3itm n SER 899 N -4.38 0.00 -3.91 0.57 2.88 0.12 -1.75 113.62 107.15 3itm n SER 899 Ca 0.11 0.34 -0.43 0.00 -1.33 0.00 0.00 58.87 57.56 3itm n SER 899 Cb 0.03 -0.34 0.01 0.00 -0.75 0.00 0.00 64.21 63.16 3itm n SER 899 CO 0.00 0.00 0.00 1.57 -1.23 0.00 0.00 175.04 175.38 3itm n HIS 900 N -1.34 2.45 1.91 0.66 -0.00 -1.25 -4.91 115.22 112.75 3itm n HIS 900 Ca 0.00 -2.63 0.16 0.00 -0.00 0.00 0.00 57.72 55.25 3itm n HIS 900 Cb 0.16 -1.44 0.88 0.00 -0.00 0.00 0.00 29.99 29.58 3itm n HIS 900 CO 0.00 0.00 0.00 0.36 -0.00 0.00 0.00 176.34 176.70