USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 384 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 684 HIS : no HD1:sc= 0 X(o=-0.096,f=-0.096) USER MOD Set 1.2: A 687 LYS NZ :NH3+ 162:sc= -0.0959 (180deg=-1.11) USER MOD Single : A 685 HIS : no HD1:sc= -1.81 K(o=-1.8,f=-4.8!) USER MOD Single : A 686 GLN : amide:sc=-0.00146 X(o=-0.0015,f=0) USER MOD Single : A 697 SER OG : rot 180:sc= -0.013 USER MOD Single : A 698 ASN : amide:sc= -2.46 K(o=-2.5,f=-1.5) USER MOD Single : A 699 LYS NZ :NH3+ 156:sc= -0.0809 (180deg=-0.588) USER MOD Single : A 706 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 714 THR OG1 : rot 180:sc= -0.0257 USER MOD Single : A 719 THR OG1 : rot 74:sc= 0.904 USER MOD Single : A 722 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 724 LYS NZ :NH3+ 149:sc=-0.00274 (180deg=-0.719) USER MOD Single : A 725 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 726 LYS NZ :NH3+ -155:sc= -0.138 (180deg=-0.738) USER MOD Single : A 727 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 728 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 683 27.811 18.547 -2.229 1.00 0.00 N ATOM 2 CA VAL A 683 28.391 17.333 -2.789 1.00 0.00 C ATOM 3 C VAL A 683 29.914 17.386 -2.716 1.00 0.00 C ATOM 4 O VAL A 683 30.537 18.319 -3.227 1.00 0.00 O ATOM 5 CB VAL A 683 27.948 17.164 -4.244 1.00 0.00 C ATOM 6 CG1 VAL A 683 28.718 16.006 -4.881 1.00 0.00 C ATOM 7 CG2 VAL A 683 26.449 16.864 -4.288 1.00 0.00 C ATOM 0 HA VAL A 683 28.041 16.481 -2.206 1.00 0.00 H new ATOM 0 HB VAL A 683 28.152 18.082 -4.795 1.00 0.00 H new ATOM 0 HG11 VAL A 683 28.402 15.886 -5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 683 29.787 16.219 -4.849 1.00 0.00 H new ATOM 0 HG13 VAL A 683 28.514 15.087 -4.331 1.00 0.00 H new ATOM 0 HG21 VAL A 683 26.132 16.743 -5.324 1.00 0.00 H new ATOM 0 HG22 VAL A 683 26.245 15.946 -3.737 1.00 0.00 H new ATOM 0 HG23 VAL A 683 25.899 17.689 -3.834 1.00 0.00 H new ATOM 16 N HIS A 684 30.510 16.354 -2.123 1.00 0.00 N ATOM 17 CA HIS A 684 31.962 16.253 -2.056 1.00 0.00 C ATOM 18 C HIS A 684 32.521 15.706 -3.366 1.00 0.00 C ATOM 19 O HIS A 684 32.094 14.650 -3.835 1.00 0.00 O ATOM 20 CB HIS A 684 32.369 15.337 -0.900 1.00 0.00 C ATOM 21 CG HIS A 684 31.976 15.975 0.404 1.00 0.00 C ATOM 22 ND1 HIS A 684 30.895 15.530 1.149 1.00 0.00 N ATOM 23 CD2 HIS A 684 32.502 17.035 1.105 1.00 0.00 C ATOM 24 CE1 HIS A 684 30.805 16.309 2.241 1.00 0.00 C ATOM 25 NE2 HIS A 684 31.759 17.242 2.265 1.00 0.00 N ATOM 0 H HIS A 684 30.011 15.580 -1.684 1.00 0.00 H new ATOM 0 HA HIS A 684 32.371 17.250 -1.889 1.00 0.00 H new ATOM 0 HB2 HIS A 684 31.885 14.366 -1.003 1.00 0.00 H new ATOM 0 HB3 HIS A 684 33.444 15.161 -0.922 1.00 0.00 H new ATOM 0 HD2 HIS A 684 33.360 17.618 0.802 1.00 0.00 H new ATOM 0 HE1 HIS A 684 30.052 16.194 3.006 1.00 0.00 H new ATOM 0 HE2 HIS A 684 31.911 17.954 2.979 1.00 0.00 H new ATOM 33 N HIS A 685 33.296 16.539 -4.056 1.00 0.00 N ATOM 34 CA HIS A 685 33.922 16.135 -5.311 1.00 0.00 C ATOM 35 C HIS A 685 35.226 16.899 -5.531 1.00 0.00 C ATOM 36 O HIS A 685 36.016 16.554 -6.411 1.00 0.00 O ATOM 37 CB HIS A 685 32.970 16.394 -6.481 1.00 0.00 C ATOM 38 CG HIS A 685 32.651 17.862 -6.555 1.00 0.00 C ATOM 39 ND1 HIS A 685 32.220 18.583 -5.454 1.00 0.00 N ATOM 40 CD2 HIS A 685 32.684 18.755 -7.599 1.00 0.00 C ATOM 41 CE1 HIS A 685 32.013 19.850 -5.851 1.00 0.00 C ATOM 42 NE2 HIS A 685 32.282 20.011 -7.150 1.00 0.00 N ATOM 0 H HIS A 685 33.505 17.495 -3.768 1.00 0.00 H new ATOM 0 HA HIS A 685 34.144 15.069 -5.256 1.00 0.00 H new ATOM 0 HB2 HIS A 685 33.426 16.063 -7.414 1.00 0.00 H new ATOM 0 HB3 HIS A 685 32.054 15.818 -6.352 1.00 0.00 H new ATOM 0 HD2 HIS A 685 32.977 18.519 -8.612 1.00 0.00 H new ATOM 0 HE1 HIS A 685 31.671 20.641 -5.200 1.00 0.00 H new ATOM 0 HE2 HIS A 685 32.209 20.870 -7.696 1.00 0.00 H new ATOM 50 N GLN A 686 35.461 17.908 -4.695 1.00 0.00 N ATOM 51 CA GLN A 686 36.636 18.763 -4.846 1.00 0.00 C ATOM 52 C GLN A 686 37.725 18.352 -3.860 1.00 0.00 C ATOM 53 O GLN A 686 37.784 18.868 -2.742 1.00 0.00 O ATOM 54 CB GLN A 686 36.253 20.224 -4.606 1.00 0.00 C ATOM 55 CG GLN A 686 35.197 20.651 -5.628 1.00 0.00 C ATOM 56 CD GLN A 686 35.789 21.673 -6.594 1.00 0.00 C ATOM 57 OE1 GLN A 686 35.268 22.780 -6.723 1.00 0.00 O ATOM 58 NE2 GLN A 686 36.854 21.364 -7.282 1.00 0.00 N ATOM 0 H GLN A 686 34.857 18.153 -3.910 1.00 0.00 H new ATOM 0 HA GLN A 686 37.017 18.650 -5.861 1.00 0.00 H new ATOM 0 HB2 GLN A 686 35.866 20.348 -3.595 1.00 0.00 H new ATOM 0 HB3 GLN A 686 37.134 20.860 -4.690 1.00 0.00 H new ATOM 0 HG2 GLN A 686 34.840 19.781 -6.180 1.00 0.00 H new ATOM 0 HG3 GLN A 686 34.335 21.079 -5.116 1.00 0.00 H new ATOM 0 HE21 GLN A 686 37.283 20.445 -7.172 1.00 0.00 H new ATOM 0 HE22 GLN A 686 37.257 22.041 -7.929 1.00 0.00 H new ATOM 67 N LYS A 687 38.426 17.268 -4.188 1.00 0.00 N ATOM 68 CA LYS A 687 39.496 16.763 -3.333 1.00 0.00 C ATOM 69 C LYS A 687 40.748 16.475 -4.155 1.00 0.00 C ATOM 70 O LYS A 687 41.666 17.295 -4.205 1.00 0.00 O ATOM 71 CB LYS A 687 39.040 15.485 -2.626 1.00 0.00 C ATOM 72 CG LYS A 687 38.220 15.852 -1.387 1.00 0.00 C ATOM 73 CD LYS A 687 37.394 14.642 -0.945 1.00 0.00 C ATOM 74 CE LYS A 687 36.638 14.981 0.341 1.00 0.00 C ATOM 75 NZ LYS A 687 35.822 16.212 0.129 1.00 0.00 N1+ ATOM 0 H LYS A 687 38.272 16.725 -5.037 1.00 0.00 H new ATOM 0 HA LYS A 687 39.732 17.524 -2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 687 38.442 14.875 -3.304 1.00 0.00 H new ATOM 0 HB3 LYS A 687 39.905 14.887 -2.339 1.00 0.00 H new ATOM 0 HG2 LYS A 687 38.882 16.168 -0.581 1.00 0.00 H new ATOM 0 HG3 LYS A 687 37.563 16.693 -1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 687 36.691 14.362 -1.730 1.00 0.00 H new ATOM 0 HD3 LYS A 687 38.046 13.784 -0.781 1.00 0.00 H new ATOM 0 HE2 LYS A 687 35.994 14.150 0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 687 37.342 15.135 1.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 687 35.091 16.275 0.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 687 36.437 17.049 0.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 687 35.368 16.171 -0.806 1.00 0.00 H new ATOM 89 N LEU A 688 40.731 15.351 -4.873 1.00 0.00 N ATOM 90 CA LEU A 688 41.893 14.909 -5.642 1.00 0.00 C ATOM 91 C LEU A 688 43.016 14.446 -4.716 1.00 0.00 C ATOM 92 O LEU A 688 43.595 13.377 -4.916 1.00 0.00 O ATOM 93 CB LEU A 688 42.396 16.043 -6.537 1.00 0.00 C ATOM 94 CG LEU A 688 42.551 15.535 -7.972 1.00 0.00 C ATOM 95 CD1 LEU A 688 43.531 14.360 -7.995 1.00 0.00 C ATOM 96 CD2 LEU A 688 41.191 15.076 -8.502 1.00 0.00 C ATOM 0 H LEU A 688 39.924 14.730 -4.937 1.00 0.00 H new ATOM 0 HA LEU A 688 41.587 14.068 -6.264 1.00 0.00 H new ATOM 0 HB2 LEU A 688 41.697 16.879 -6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 688 43.351 16.415 -6.167 1.00 0.00 H new ATOM 0 HG LEU A 688 42.933 16.339 -8.602 1.00 0.00 H new ATOM 0 HD11 LEU A 688 43.641 13.998 -9.017 1.00 0.00 H new ATOM 0 HD12 LEU A 688 44.500 14.687 -7.619 1.00 0.00 H new ATOM 0 HD13 LEU A 688 43.150 13.556 -7.365 1.00 0.00 H new ATOM 0 HD21 LEU A 688 41.302 14.714 -9.524 1.00 0.00 H new ATOM 0 HD22 LEU A 688 40.807 14.273 -7.873 1.00 0.00 H new ATOM 0 HD23 LEU A 688 40.493 15.913 -8.487 1.00 0.00 H new ATOM 108 N VAL A 689 43.311 15.250 -3.694 1.00 0.00 N ATOM 109 CA VAL A 689 44.403 14.944 -2.776 1.00 0.00 C ATOM 110 C VAL A 689 44.195 13.574 -2.131 1.00 0.00 C ATOM 111 O VAL A 689 45.105 12.746 -2.114 1.00 0.00 O ATOM 112 CB VAL A 689 44.487 16.015 -1.686 1.00 0.00 C ATOM 113 CG1 VAL A 689 45.871 15.975 -1.036 1.00 0.00 C ATOM 114 CG2 VAL A 689 44.254 17.394 -2.307 1.00 0.00 C ATOM 0 H VAL A 689 42.810 16.113 -3.483 1.00 0.00 H new ATOM 0 HA VAL A 689 45.334 14.929 -3.343 1.00 0.00 H new ATOM 0 HB VAL A 689 43.726 15.824 -0.930 1.00 0.00 H new ATOM 0 HG11 VAL A 689 45.931 16.738 -0.260 1.00 0.00 H new ATOM 0 HG12 VAL A 689 46.037 14.993 -0.593 1.00 0.00 H new ATOM 0 HG13 VAL A 689 46.633 16.166 -1.791 1.00 0.00 H new ATOM 0 HG21 VAL A 689 44.314 18.157 -1.531 1.00 0.00 H new ATOM 0 HG22 VAL A 689 45.015 17.586 -3.064 1.00 0.00 H new ATOM 0 HG23 VAL A 689 43.267 17.423 -2.769 1.00 0.00 H new ATOM 124 N PHE A 690 42.940 13.271 -1.810 1.00 0.00 N ATOM 125 CA PHE A 690 42.591 11.973 -1.236 1.00 0.00 C ATOM 126 C PHE A 690 42.434 10.925 -2.333 1.00 0.00 C ATOM 127 O PHE A 690 42.756 9.752 -2.131 1.00 0.00 O ATOM 128 CB PHE A 690 41.288 12.085 -0.441 1.00 0.00 C ATOM 129 CG PHE A 690 41.607 12.109 1.035 1.00 0.00 C ATOM 130 CD1 PHE A 690 42.162 13.257 1.612 1.00 0.00 C ATOM 131 CD2 PHE A 690 41.363 10.978 1.822 1.00 0.00 C ATOM 132 CE1 PHE A 690 42.472 13.274 2.978 1.00 0.00 C ATOM 133 CE2 PHE A 690 41.670 10.996 3.188 1.00 0.00 C ATOM 134 CZ PHE A 690 42.226 12.143 3.765 1.00 0.00 C ATOM 0 H PHE A 690 42.150 13.903 -1.937 1.00 0.00 H new ATOM 0 HA PHE A 690 43.396 11.664 -0.569 1.00 0.00 H new ATOM 0 HB2 PHE A 690 40.752 12.991 -0.724 1.00 0.00 H new ATOM 0 HB3 PHE A 690 40.635 11.243 -0.670 1.00 0.00 H new ATOM 0 HD1 PHE A 690 42.351 14.130 1.004 1.00 0.00 H new ATOM 0 HD2 PHE A 690 40.938 10.091 1.376 1.00 0.00 H new ATOM 0 HE1 PHE A 690 42.901 14.159 3.424 1.00 0.00 H new ATOM 0 HE2 PHE A 690 41.478 10.125 3.796 1.00 0.00 H new ATOM 0 HZ PHE A 690 42.465 12.156 4.818 1.00 0.00 H new ATOM 144 N PHE A 691 41.799 11.323 -3.434 1.00 0.00 N ATOM 145 CA PHE A 691 41.586 10.417 -4.558 1.00 0.00 C ATOM 146 C PHE A 691 42.914 9.836 -5.037 1.00 0.00 C ATOM 147 O PHE A 691 43.044 8.621 -5.174 1.00 0.00 O ATOM 148 CB PHE A 691 40.909 11.165 -5.709 1.00 0.00 C ATOM 149 CG PHE A 691 39.670 10.413 -6.131 1.00 0.00 C ATOM 150 CD1 PHE A 691 39.775 9.335 -7.018 1.00 0.00 C ATOM 151 CD2 PHE A 691 38.419 10.785 -5.626 1.00 0.00 C ATOM 152 CE1 PHE A 691 38.628 8.630 -7.401 1.00 0.00 C ATOM 153 CE2 PHE A 691 37.273 10.080 -6.006 1.00 0.00 C ATOM 154 CZ PHE A 691 37.377 9.001 -6.894 1.00 0.00 C ATOM 0 H PHE A 691 41.425 12.262 -3.570 1.00 0.00 H new ATOM 0 HA PHE A 691 40.944 9.601 -4.227 1.00 0.00 H new ATOM 0 HB2 PHE A 691 40.646 12.176 -5.397 1.00 0.00 H new ATOM 0 HB3 PHE A 691 41.595 11.260 -6.550 1.00 0.00 H new ATOM 0 HD1 PHE A 691 40.741 9.047 -7.407 1.00 0.00 H new ATOM 0 HD2 PHE A 691 38.339 11.617 -4.942 1.00 0.00 H new ATOM 0 HE1 PHE A 691 38.708 7.800 -8.087 1.00 0.00 H new ATOM 0 HE2 PHE A 691 36.308 10.367 -5.615 1.00 0.00 H new ATOM 0 HZ PHE A 691 36.492 8.456 -7.187 1.00 0.00 H new ATOM 164 N ALA A 692 43.953 10.669 -5.002 1.00 0.00 N ATOM 165 CA ALA A 692 45.258 10.281 -5.532 1.00 0.00 C ATOM 166 C ALA A 692 45.836 9.110 -4.742 1.00 0.00 C ATOM 167 O ALA A 692 46.562 8.279 -5.289 1.00 0.00 O ATOM 168 CB ALA A 692 46.221 11.469 -5.461 1.00 0.00 C ATOM 0 H ALA A 692 43.917 11.612 -4.614 1.00 0.00 H new ATOM 0 HA ALA A 692 45.130 9.974 -6.570 1.00 0.00 H new ATOM 0 HB1 ALA A 692 47.193 11.174 -5.857 1.00 0.00 H new ATOM 0 HB2 ALA A 692 45.824 12.295 -6.051 1.00 0.00 H new ATOM 0 HB3 ALA A 692 46.333 11.785 -4.424 1.00 0.00 H new ATOM 174 N GLU A 693 45.493 9.041 -3.458 1.00 0.00 N ATOM 175 CA GLU A 693 45.859 7.894 -2.635 1.00 0.00 C ATOM 176 C GLU A 693 44.979 6.692 -2.967 1.00 0.00 C ATOM 177 O GLU A 693 45.474 5.578 -3.141 1.00 0.00 O ATOM 178 CB GLU A 693 45.709 8.245 -1.153 1.00 0.00 C ATOM 179 CG GLU A 693 46.825 7.569 -0.353 1.00 0.00 C ATOM 180 CD GLU A 693 46.684 6.053 -0.440 1.00 0.00 C ATOM 181 OE1 GLU A 693 45.707 5.539 0.077 1.00 0.00 O ATOM 182 OE2 GLU A 693 47.560 5.429 -1.018 1.00 0.00 O1- ATOM 0 H GLU A 693 44.965 9.763 -2.968 1.00 0.00 H new ATOM 0 HA GLU A 693 46.898 7.638 -2.844 1.00 0.00 H new ATOM 0 HB2 GLU A 693 45.754 9.326 -1.018 1.00 0.00 H new ATOM 0 HB3 GLU A 693 44.736 7.918 -0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 693 47.797 7.875 -0.739 1.00 0.00 H new ATOM 0 HG3 GLU A 693 46.781 7.887 0.689 1.00 0.00 H new ATOM 189 N ASP A 694 43.686 6.948 -3.150 1.00 0.00 N ATOM 190 CA ASP A 694 42.717 5.871 -3.299 1.00 0.00 C ATOM 191 C ASP A 694 42.906 5.162 -4.638 1.00 0.00 C ATOM 192 O ASP A 694 42.950 3.935 -4.693 1.00 0.00 O ATOM 193 CB ASP A 694 41.295 6.431 -3.211 1.00 0.00 C ATOM 194 CG ASP A 694 40.757 6.260 -1.794 1.00 0.00 C ATOM 195 OD1 ASP A 694 40.999 7.136 -0.980 1.00 0.00 O ATOM 196 OD2 ASP A 694 40.116 5.253 -1.543 1.00 0.00 O1- ATOM 0 H ASP A 694 43.289 7.886 -3.198 1.00 0.00 H new ATOM 0 HA ASP A 694 42.874 5.152 -2.495 1.00 0.00 H new ATOM 0 HB2 ASP A 694 41.293 7.486 -3.486 1.00 0.00 H new ATOM 0 HB3 ASP A 694 40.647 5.916 -3.920 1.00 0.00 H new ATOM 201 N VAL A 695 43.206 5.940 -5.673 1.00 0.00 N ATOM 202 CA VAL A 695 43.510 5.370 -6.981 1.00 0.00 C ATOM 203 C VAL A 695 44.895 4.737 -6.980 1.00 0.00 C ATOM 204 O VAL A 695 45.231 3.963 -7.876 1.00 0.00 O ATOM 205 CB VAL A 695 43.445 6.458 -8.055 1.00 0.00 C ATOM 206 CG1 VAL A 695 42.072 7.155 -7.999 1.00 0.00 C ATOM 207 CG2 VAL A 695 44.557 7.495 -7.805 1.00 0.00 C ATOM 0 H VAL A 695 43.245 6.958 -5.633 1.00 0.00 H new ATOM 0 HA VAL A 695 42.771 4.600 -7.200 1.00 0.00 H new ATOM 0 HB VAL A 695 43.583 6.006 -9.037 1.00 0.00 H new ATOM 0 HG11 VAL A 695 42.026 7.930 -8.764 1.00 0.00 H new ATOM 0 HG12 VAL A 695 41.285 6.422 -8.177 1.00 0.00 H new ATOM 0 HG13 VAL A 695 41.933 7.606 -7.017 1.00 0.00 H new ATOM 0 HG21 VAL A 695 44.511 8.270 -8.570 1.00 0.00 H new ATOM 0 HG22 VAL A 695 44.419 7.946 -6.822 1.00 0.00 H new ATOM 0 HG23 VAL A 695 45.529 7.003 -7.845 1.00 0.00 H new ATOM 217 N GLY A 696 45.730 5.172 -6.039 1.00 0.00 N ATOM 218 CA GLY A 696 47.024 4.536 -5.820 1.00 0.00 C ATOM 219 C GLY A 696 46.903 3.015 -5.865 1.00 0.00 C ATOM 220 O GLY A 696 47.749 2.339 -6.449 1.00 0.00 O ATOM 0 H GLY A 696 45.534 5.958 -5.420 1.00 0.00 H new ATOM 0 HA2 GLY A 696 47.730 4.870 -6.580 1.00 0.00 H new ATOM 0 HA3 GLY A 696 47.425 4.844 -4.854 1.00 0.00 H new ATOM 224 N SER A 697 45.813 2.489 -5.310 1.00 0.00 N ATOM 225 CA SER A 697 45.488 1.074 -5.475 1.00 0.00 C ATOM 226 C SER A 697 44.129 0.755 -4.854 1.00 0.00 C ATOM 227 O SER A 697 43.729 1.376 -3.868 1.00 0.00 O ATOM 228 CB SER A 697 46.567 0.211 -4.819 1.00 0.00 C ATOM 229 OG SER A 697 47.142 0.922 -3.731 1.00 0.00 O ATOM 0 H SER A 697 45.145 3.016 -4.747 1.00 0.00 H new ATOM 0 HA SER A 697 45.445 0.854 -6.542 1.00 0.00 H new ATOM 0 HB2 SER A 697 46.135 -0.726 -4.468 1.00 0.00 H new ATOM 0 HB3 SER A 697 47.336 -0.045 -5.548 1.00 0.00 H new ATOM 0 HG SER A 697 47.833 0.370 -3.308 1.00 0.00 H new ATOM 235 N ASN A 698 43.364 -0.103 -5.530 1.00 0.00 N ATOM 236 CA ASN A 698 42.117 -0.623 -4.967 1.00 0.00 C ATOM 237 C ASN A 698 42.400 -1.723 -3.943 1.00 0.00 C ATOM 238 O ASN A 698 43.551 -2.110 -3.740 1.00 0.00 O ATOM 239 CB ASN A 698 41.233 -1.179 -6.085 1.00 0.00 C ATOM 240 CG ASN A 698 39.847 -1.506 -5.538 1.00 0.00 C ATOM 241 OD1 ASN A 698 39.068 -0.601 -5.239 1.00 0.00 O ATOM 242 ND2 ASN A 698 39.492 -2.753 -5.389 1.00 0.00 N ATOM 0 H ASN A 698 43.584 -0.451 -6.463 1.00 0.00 H new ATOM 0 HA ASN A 698 41.600 0.195 -4.465 1.00 0.00 H new ATOM 0 HB2 ASN A 698 41.152 -0.451 -6.892 1.00 0.00 H new ATOM 0 HB3 ASN A 698 41.687 -2.075 -6.508 1.00 0.00 H new ATOM 0 HD21 ASN A 698 38.567 -2.980 -5.024 1.00 0.00 H new ATOM 0 HD22 ASN A 698 40.140 -3.501 -5.638 1.00 0.00 H new ATOM 249 N LYS A 699 41.363 -2.118 -3.201 1.00 0.00 N ATOM 250 CA LYS A 699 41.510 -3.150 -2.178 1.00 0.00 C ATOM 251 C LYS A 699 41.987 -4.462 -2.797 1.00 0.00 C ATOM 252 O LYS A 699 43.002 -5.018 -2.382 1.00 0.00 O ATOM 253 CB LYS A 699 40.173 -3.375 -1.469 1.00 0.00 C ATOM 254 CG LYS A 699 40.412 -4.096 -0.140 1.00 0.00 C ATOM 255 CD LYS A 699 40.524 -3.065 0.985 1.00 0.00 C ATOM 256 CE LYS A 699 41.157 -3.719 2.215 1.00 0.00 C ATOM 257 NZ LYS A 699 42.591 -4.014 1.938 1.00 0.00 N1+ ATOM 0 H LYS A 699 40.420 -1.741 -3.290 1.00 0.00 H new ATOM 0 HA LYS A 699 42.254 -2.813 -1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 699 39.678 -2.420 -1.292 1.00 0.00 H new ATOM 0 HB3 LYS A 699 39.510 -3.966 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 699 39.593 -4.786 0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 699 41.324 -4.691 -0.195 1.00 0.00 H new ATOM 0 HD2 LYS A 699 41.128 -2.219 0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 699 39.537 -2.675 1.235 1.00 0.00 H new ATOM 0 HE2 LYS A 699 41.071 -3.057 3.077 1.00 0.00 H new ATOM 0 HE3 LYS A 699 40.627 -4.638 2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 699 43.114 -4.066 2.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 699 42.668 -4.923 1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 699 42.993 -3.259 1.346 1.00 0.00 H new ATOM 271 N GLY A 700 41.281 -4.916 -3.832 1.00 0.00 N ATOM 272 CA GLY A 700 41.626 -6.172 -4.492 1.00 0.00 C ATOM 273 C GLY A 700 43.021 -6.100 -5.107 1.00 0.00 C ATOM 274 O GLY A 700 43.757 -7.090 -5.103 1.00 0.00 O ATOM 0 H GLY A 700 40.473 -4.436 -4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 700 41.584 -6.989 -3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 700 40.893 -6.393 -5.268 1.00 0.00 H new ATOM 278 N ALA A 701 43.461 -4.877 -5.391 1.00 0.00 N ATOM 279 CA ALA A 701 44.773 -4.661 -5.989 1.00 0.00 C ATOM 280 C ALA A 701 45.882 -4.988 -4.993 1.00 0.00 C ATOM 281 O ALA A 701 47.020 -5.252 -5.385 1.00 0.00 O ATOM 282 CB ALA A 701 44.904 -3.205 -6.438 1.00 0.00 C ATOM 0 H ALA A 701 42.930 -4.024 -5.217 1.00 0.00 H new ATOM 0 HA ALA A 701 44.871 -5.321 -6.851 1.00 0.00 H new ATOM 0 HB1 ALA A 701 45.886 -3.049 -6.884 1.00 0.00 H new ATOM 0 HB2 ALA A 701 44.131 -2.980 -7.173 1.00 0.00 H new ATOM 0 HB3 ALA A 701 44.788 -2.547 -5.577 1.00 0.00 H new ATOM 288 N ILE A 702 45.542 -4.965 -3.704 1.00 0.00 N ATOM 289 CA ILE A 702 46.524 -5.230 -2.654 1.00 0.00 C ATOM 290 C ILE A 702 47.195 -6.585 -2.873 1.00 0.00 C ATOM 291 O ILE A 702 48.405 -6.720 -2.680 1.00 0.00 O ATOM 292 CB ILE A 702 45.843 -5.206 -1.284 1.00 0.00 C ATOM 293 CG1 ILE A 702 46.898 -5.030 -0.191 1.00 0.00 C ATOM 294 CG2 ILE A 702 45.094 -6.523 -1.062 1.00 0.00 C ATOM 295 CD1 ILE A 702 47.079 -3.540 0.111 1.00 0.00 C ATOM 0 H ILE A 702 44.601 -4.767 -3.364 1.00 0.00 H new ATOM 0 HA ILE A 702 47.287 -4.453 -2.692 1.00 0.00 H new ATOM 0 HB ILE A 702 45.138 -4.376 -1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 702 46.594 -5.560 0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 702 47.845 -5.464 -0.512 1.00 0.00 H new ATOM 0 HG21 ILE A 702 44.609 -6.506 -0.086 1.00 0.00 H new ATOM 0 HG22 ILE A 702 44.340 -6.649 -1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 702 45.799 -7.354 -1.102 1.00 0.00 H new ATOM 0 HD11 ILE A 702 47.831 -3.415 0.890 1.00 0.00 H new ATOM 0 HD12 ILE A 702 47.403 -3.022 -0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 702 46.132 -3.120 0.450 1.00 0.00 H new ATOM 307 N ILE A 703 46.458 -7.503 -3.495 1.00 0.00 N ATOM 308 CA ILE A 703 46.971 -8.842 -3.761 1.00 0.00 C ATOM 309 C ILE A 703 48.111 -8.786 -4.775 1.00 0.00 C ATOM 310 O ILE A 703 49.216 -9.260 -4.504 1.00 0.00 O ATOM 311 CB ILE A 703 45.851 -9.733 -4.302 1.00 0.00 C ATOM 312 CG1 ILE A 703 44.803 -9.952 -3.209 1.00 0.00 C ATOM 313 CG2 ILE A 703 46.431 -11.082 -4.730 1.00 0.00 C ATOM 314 CD1 ILE A 703 43.508 -10.470 -3.838 1.00 0.00 C ATOM 0 H ILE A 703 45.506 -7.343 -3.823 1.00 0.00 H new ATOM 0 HA ILE A 703 47.348 -9.259 -2.827 1.00 0.00 H new ATOM 0 HB ILE A 703 45.386 -9.250 -5.162 1.00 0.00 H new ATOM 0 HG12 ILE A 703 45.173 -10.666 -2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 703 44.614 -9.018 -2.679 1.00 0.00 H new ATOM 0 HG21 ILE A 703 45.632 -11.716 -5.115 1.00 0.00 H new ATOM 0 HG22 ILE A 703 47.178 -10.926 -5.508 1.00 0.00 H new ATOM 0 HG23 ILE A 703 46.897 -11.567 -3.872 1.00 0.00 H new ATOM 0 HD11 ILE A 703 42.762 -10.626 -3.059 1.00 0.00 H new ATOM 0 HD12 ILE A 703 43.135 -9.740 -4.557 1.00 0.00 H new ATOM 0 HD13 ILE A 703 43.703 -11.414 -4.347 1.00 0.00 H new ATOM 326 N GLY A 704 47.879 -8.073 -5.873 1.00 0.00 N ATOM 327 CA GLY A 704 48.837 -8.042 -6.974 1.00 0.00 C ATOM 328 C GLY A 704 50.031 -7.159 -6.629 1.00 0.00 C ATOM 329 O GLY A 704 51.178 -7.520 -6.895 1.00 0.00 O ATOM 0 H GLY A 704 47.041 -7.512 -6.024 1.00 0.00 H new ATOM 0 HA2 GLY A 704 49.179 -9.054 -7.193 1.00 0.00 H new ATOM 0 HA3 GLY A 704 48.351 -7.668 -7.875 1.00 0.00 H new ATOM 333 N LEU A 705 49.762 -6.090 -5.885 1.00 0.00 N ATOM 334 CA LEU A 705 50.812 -5.157 -5.488 1.00 0.00 C ATOM 335 C LEU A 705 51.785 -5.811 -4.513 1.00 0.00 C ATOM 336 O LEU A 705 52.939 -5.397 -4.417 1.00 0.00 O ATOM 337 CB LEU A 705 50.189 -3.921 -4.835 1.00 0.00 C ATOM 338 CG LEU A 705 49.294 -3.205 -5.848 1.00 0.00 C ATOM 339 CD1 LEU A 705 48.251 -2.355 -5.100 1.00 0.00 C ATOM 340 CD2 LEU A 705 50.156 -2.292 -6.740 1.00 0.00 C ATOM 0 H LEU A 705 48.831 -5.849 -5.546 1.00 0.00 H new ATOM 0 HA LEU A 705 51.362 -4.864 -6.382 1.00 0.00 H new ATOM 0 HB2 LEU A 705 49.606 -4.213 -3.961 1.00 0.00 H new ATOM 0 HB3 LEU A 705 50.972 -3.248 -4.486 1.00 0.00 H new ATOM 0 HG LEU A 705 48.785 -3.943 -6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 705 47.613 -1.844 -5.821 1.00 0.00 H new ATOM 0 HD12 LEU A 705 47.641 -3.001 -4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 705 48.760 -1.617 -4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 705 49.518 -1.782 -7.462 1.00 0.00 H new ATOM 0 HD22 LEU A 705 50.666 -1.554 -6.120 1.00 0.00 H new ATOM 0 HD23 LEU A 705 50.895 -2.893 -7.270 1.00 0.00 H new ATOM 352 N MET A 706 51.267 -6.706 -3.674 1.00 0.00 N ATOM 353 CA MET A 706 52.103 -7.406 -2.700 1.00 0.00 C ATOM 354 C MET A 706 53.330 -8.019 -3.374 1.00 0.00 C ATOM 355 O MET A 706 54.404 -8.091 -2.774 1.00 0.00 O ATOM 356 CB MET A 706 51.293 -8.510 -2.016 1.00 0.00 C ATOM 357 CG MET A 706 51.309 -8.294 -0.501 1.00 0.00 C ATOM 358 SD MET A 706 50.383 -9.623 0.307 1.00 0.00 S ATOM 359 CE MET A 706 48.927 -8.646 0.757 1.00 0.00 C ATOM 0 H MET A 706 50.280 -6.962 -3.648 1.00 0.00 H new ATOM 0 HA MET A 706 52.438 -6.682 -1.957 1.00 0.00 H new ATOM 0 HB2 MET A 706 50.267 -8.503 -2.384 1.00 0.00 H new ATOM 0 HB3 MET A 706 51.712 -9.486 -2.259 1.00 0.00 H new ATOM 0 HG2 MET A 706 52.336 -8.278 -0.136 1.00 0.00 H new ATOM 0 HG3 MET A 706 50.868 -7.328 -0.256 1.00 0.00 H new ATOM 0 HE1 MET A 706 48.210 -9.281 1.277 1.00 0.00 H new ATOM 0 HE2 MET A 706 49.227 -7.826 1.410 1.00 0.00 H new ATOM 0 HE3 MET A 706 48.467 -8.242 -0.145 1.00 0.00 H new ATOM 369 N VAL A 707 53.204 -8.291 -4.671 1.00 0.00 N ATOM 370 CA VAL A 707 54.337 -8.758 -5.464 1.00 0.00 C ATOM 371 C VAL A 707 55.413 -7.677 -5.551 1.00 0.00 C ATOM 372 O VAL A 707 56.567 -7.910 -5.189 1.00 0.00 O ATOM 373 CB VAL A 707 53.871 -9.131 -6.873 1.00 0.00 C ATOM 374 CG1 VAL A 707 55.055 -9.672 -7.677 1.00 0.00 C ATOM 375 CG2 VAL A 707 52.784 -10.204 -6.783 1.00 0.00 C ATOM 0 H VAL A 707 52.333 -8.196 -5.193 1.00 0.00 H new ATOM 0 HA VAL A 707 54.759 -9.637 -4.977 1.00 0.00 H new ATOM 0 HB VAL A 707 53.470 -8.247 -7.368 1.00 0.00 H new ATOM 0 HG11 VAL A 707 54.722 -9.938 -8.680 1.00 0.00 H new ATOM 0 HG12 VAL A 707 55.830 -8.908 -7.742 1.00 0.00 H new ATOM 0 HG13 VAL A 707 55.457 -10.556 -7.182 1.00 0.00 H new ATOM 0 HG21 VAL A 707 52.452 -10.470 -7.786 1.00 0.00 H new ATOM 0 HG22 VAL A 707 53.185 -11.088 -6.287 1.00 0.00 H new ATOM 0 HG23 VAL A 707 51.940 -9.819 -6.211 1.00 0.00 H new ATOM 385 N GLY A 708 55.000 -6.466 -5.918 1.00 0.00 N ATOM 386 CA GLY A 708 55.929 -5.346 -6.024 1.00 0.00 C ATOM 387 C GLY A 708 56.114 -4.657 -4.675 1.00 0.00 C ATOM 388 O GLY A 708 57.006 -3.819 -4.516 1.00 0.00 O ATOM 0 H GLY A 708 54.033 -6.237 -6.146 1.00 0.00 H new ATOM 0 HA2 GLY A 708 56.892 -5.702 -6.389 1.00 0.00 H new ATOM 0 HA3 GLY A 708 55.556 -4.628 -6.755 1.00 0.00 H new ATOM 392 N GLY A 709 55.361 -5.110 -3.676 1.00 0.00 N ATOM 393 CA GLY A 709 55.372 -4.468 -2.365 1.00 0.00 C ATOM 394 C GLY A 709 56.506 -5.013 -1.504 1.00 0.00 C ATOM 395 O GLY A 709 56.614 -4.678 -0.326 1.00 0.00 O ATOM 0 H GLY A 709 54.739 -5.915 -3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 709 55.485 -3.390 -2.484 1.00 0.00 H new ATOM 0 HA3 GLY A 709 54.418 -4.635 -1.865 1.00 0.00 H new ATOM 399 N VAL A 710 57.428 -5.731 -2.142 1.00 0.00 N ATOM 400 CA VAL A 710 58.542 -6.346 -1.427 1.00 0.00 C ATOM 401 C VAL A 710 59.539 -5.283 -0.978 1.00 0.00 C ATOM 402 O VAL A 710 59.921 -5.230 0.191 1.00 0.00 O ATOM 403 CB VAL A 710 59.245 -7.360 -2.332 1.00 0.00 C ATOM 404 CG1 VAL A 710 60.458 -7.942 -1.603 1.00 0.00 C ATOM 405 CG2 VAL A 710 58.274 -8.488 -2.687 1.00 0.00 C ATOM 0 H VAL A 710 57.425 -5.900 -3.148 1.00 0.00 H new ATOM 0 HA VAL A 710 58.150 -6.856 -0.547 1.00 0.00 H new ATOM 0 HB VAL A 710 59.574 -6.863 -3.245 1.00 0.00 H new ATOM 0 HG11 VAL A 710 60.958 -8.664 -2.248 1.00 0.00 H new ATOM 0 HG12 VAL A 710 61.151 -7.139 -1.351 1.00 0.00 H new ATOM 0 HG13 VAL A 710 60.130 -8.438 -0.689 1.00 0.00 H new ATOM 0 HG21 VAL A 710 58.775 -9.210 -3.332 1.00 0.00 H new ATOM 0 HG22 VAL A 710 57.944 -8.984 -1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 710 57.411 -8.074 -3.208 1.00 0.00 H new ATOM 415 N VAL A 711 59.925 -4.413 -1.908 1.00 0.00 N ATOM 416 CA VAL A 711 60.867 -3.342 -1.601 1.00 0.00 C ATOM 417 C VAL A 711 60.294 -2.418 -0.532 1.00 0.00 C ATOM 418 O VAL A 711 60.883 -2.261 0.538 1.00 0.00 O ATOM 419 CB VAL A 711 61.175 -2.537 -2.866 1.00 0.00 C ATOM 420 CG1 VAL A 711 62.282 -1.523 -2.569 1.00 0.00 C ATOM 421 CG2 VAL A 711 61.635 -3.485 -3.975 1.00 0.00 C ATOM 0 H VAL A 711 59.602 -4.429 -2.875 1.00 0.00 H new ATOM 0 HA VAL A 711 61.787 -3.788 -1.224 1.00 0.00 H new ATOM 0 HB VAL A 711 60.277 -2.010 -3.189 1.00 0.00 H new ATOM 0 HG11 VAL A 711 62.501 -0.950 -3.470 1.00 0.00 H new ATOM 0 HG12 VAL A 711 61.954 -0.847 -1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 711 63.180 -2.049 -2.246 1.00 0.00 H new ATOM 0 HG21 VAL A 711 61.854 -2.912 -4.876 1.00 0.00 H new ATOM 0 HG22 VAL A 711 62.533 -4.013 -3.653 1.00 0.00 H new ATOM 0 HG23 VAL A 711 60.846 -4.207 -4.187 1.00 0.00 H new ATOM 431 N ILE A 712 59.037 -2.023 -0.728 1.00 0.00 N ATOM 432 CA ILE A 712 58.386 -1.084 0.178 1.00 0.00 C ATOM 433 C ILE A 712 58.155 -1.731 1.542 1.00 0.00 C ATOM 434 O ILE A 712 58.183 -1.055 2.571 1.00 0.00 O ATOM 435 CB ILE A 712 57.047 -0.634 -0.409 1.00 0.00 C ATOM 436 CG1 ILE A 712 57.227 -0.295 -1.891 1.00 0.00 C ATOM 437 CG2 ILE A 712 56.549 0.603 0.342 1.00 0.00 C ATOM 438 CD1 ILE A 712 58.353 0.729 -2.049 1.00 0.00 C ATOM 0 H ILE A 712 58.453 -2.338 -1.503 1.00 0.00 H new ATOM 0 HA ILE A 712 59.036 -0.218 0.303 1.00 0.00 H new ATOM 0 HB ILE A 712 56.318 -1.438 -0.307 1.00 0.00 H new ATOM 0 HG12 ILE A 712 57.461 -1.198 -2.455 1.00 0.00 H new ATOM 0 HG13 ILE A 712 56.298 0.104 -2.299 1.00 0.00 H new ATOM 0 HG21 ILE A 712 55.595 0.923 -0.077 1.00 0.00 H new ATOM 0 HG22 ILE A 712 56.419 0.361 1.397 1.00 0.00 H new ATOM 0 HG23 ILE A 712 57.278 1.407 0.242 1.00 0.00 H new ATOM 0 HD11 ILE A 712 58.480 0.970 -3.104 1.00 0.00 H new ATOM 0 HD12 ILE A 712 58.101 1.635 -1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 712 59.281 0.313 -1.657 1.00 0.00 H new ATOM 450 N ALA A 713 57.882 -3.034 1.533 1.00 0.00 N ATOM 451 CA ALA A 713 57.735 -3.787 2.775 1.00 0.00 C ATOM 452 C ALA A 713 58.991 -3.656 3.630 1.00 0.00 C ATOM 453 O ALA A 713 58.944 -3.071 4.712 1.00 0.00 O ATOM 454 CB ALA A 713 57.476 -5.263 2.466 1.00 0.00 C ATOM 0 H ALA A 713 57.759 -3.587 0.685 1.00 0.00 H new ATOM 0 HA ALA A 713 56.888 -3.380 3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 713 57.368 -5.816 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 713 56.562 -5.357 1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 713 58.314 -5.668 1.899 1.00 0.00 H new ATOM 460 N THR A 714 60.137 -3.950 3.021 1.00 0.00 N ATOM 461 CA THR A 714 61.405 -3.938 3.744 1.00 0.00 C ATOM 462 C THR A 714 61.694 -2.545 4.298 1.00 0.00 C ATOM 463 O THR A 714 62.090 -2.405 5.455 1.00 0.00 O ATOM 464 CB THR A 714 62.542 -4.364 2.812 1.00 0.00 C ATOM 465 OG1 THR A 714 62.046 -5.286 1.853 1.00 0.00 O ATOM 466 CG2 THR A 714 63.653 -5.026 3.629 1.00 0.00 C ATOM 0 H THR A 714 60.214 -4.198 2.035 1.00 0.00 H new ATOM 0 HA THR A 714 61.334 -4.640 4.575 1.00 0.00 H new ATOM 0 HB THR A 714 62.941 -3.487 2.302 1.00 0.00 H new ATOM 0 HG1 THR A 714 62.773 -5.558 1.255 1.00 0.00 H new ATOM 0 HG21 THR A 714 64.462 -5.329 2.964 1.00 0.00 H new ATOM 0 HG22 THR A 714 64.034 -4.318 4.365 1.00 0.00 H new ATOM 0 HG23 THR A 714 63.256 -5.903 4.140 1.00 0.00 H new ATOM 474 N VAL A 715 61.256 -1.529 3.560 1.00 0.00 N ATOM 475 CA VAL A 715 61.446 -0.145 3.981 1.00 0.00 C ATOM 476 C VAL A 715 60.602 0.156 5.216 1.00 0.00 C ATOM 477 O VAL A 715 61.140 0.449 6.283 1.00 0.00 O ATOM 478 CB VAL A 715 61.052 0.804 2.847 1.00 0.00 C ATOM 479 CG1 VAL A 715 61.270 2.252 3.292 1.00 0.00 C ATOM 480 CG2 VAL A 715 61.915 0.514 1.617 1.00 0.00 C ATOM 0 H VAL A 715 60.769 -1.638 2.671 1.00 0.00 H new ATOM 0 HA VAL A 715 62.498 0.002 4.227 1.00 0.00 H new ATOM 0 HB VAL A 715 60.001 0.655 2.598 1.00 0.00 H new ATOM 0 HG11 VAL A 715 60.989 2.927 2.484 1.00 0.00 H new ATOM 0 HG12 VAL A 715 60.656 2.460 4.168 1.00 0.00 H new ATOM 0 HG13 VAL A 715 62.320 2.402 3.541 1.00 0.00 H new ATOM 0 HG21 VAL A 715 61.635 1.190 0.809 1.00 0.00 H new ATOM 0 HG22 VAL A 715 62.966 0.662 1.866 1.00 0.00 H new ATOM 0 HG23 VAL A 715 61.760 -0.517 1.299 1.00 0.00 H new ATOM 490 N ILE A 716 59.313 -0.166 5.124 1.00 0.00 N ATOM 491 CA ILE A 716 58.390 0.057 6.231 1.00 0.00 C ATOM 492 C ILE A 716 58.762 -0.826 7.423 1.00 0.00 C ATOM 493 O ILE A 716 58.825 -0.351 8.557 1.00 0.00 O ATOM 494 CB ILE A 716 56.959 -0.253 5.788 1.00 0.00 C ATOM 495 CG1 ILE A 716 56.396 0.939 5.010 1.00 0.00 C ATOM 496 CG2 ILE A 716 56.087 -0.520 7.017 1.00 0.00 C ATOM 497 CD1 ILE A 716 55.949 2.026 5.990 1.00 0.00 C ATOM 0 H ILE A 716 58.887 -0.581 4.296 1.00 0.00 H new ATOM 0 HA ILE A 716 58.457 1.102 6.533 1.00 0.00 H new ATOM 0 HB ILE A 716 56.961 -1.136 5.149 1.00 0.00 H new ATOM 0 HG12 ILE A 716 57.153 1.335 4.333 1.00 0.00 H new ATOM 0 HG13 ILE A 716 55.554 0.620 4.396 1.00 0.00 H new ATOM 0 HG21 ILE A 716 55.068 -0.741 6.699 1.00 0.00 H new ATOM 0 HG22 ILE A 716 56.487 -1.370 7.569 1.00 0.00 H new ATOM 0 HG23 ILE A 716 56.084 0.361 7.659 1.00 0.00 H new ATOM 0 HD11 ILE A 716 55.548 2.874 5.435 1.00 0.00 H new ATOM 0 HD12 ILE A 716 55.178 1.627 6.649 1.00 0.00 H new ATOM 0 HD13 ILE A 716 56.802 2.352 6.585 1.00 0.00 H new ATOM 509 N VAL A 717 59.184 -2.052 7.128 1.00 0.00 N ATOM 510 CA VAL A 717 59.487 -3.023 8.175 1.00 0.00 C ATOM 511 C VAL A 717 60.749 -2.616 8.931 1.00 0.00 C ATOM 512 O VAL A 717 60.784 -2.647 10.162 1.00 0.00 O ATOM 513 CB VAL A 717 59.682 -4.411 7.560 1.00 0.00 C ATOM 514 CG1 VAL A 717 60.145 -5.389 8.640 1.00 0.00 C ATOM 515 CG2 VAL A 717 58.359 -4.896 6.964 1.00 0.00 C ATOM 0 H VAL A 717 59.323 -2.396 6.178 1.00 0.00 H new ATOM 0 HA VAL A 717 58.651 -3.051 8.874 1.00 0.00 H new ATOM 0 HB VAL A 717 60.436 -4.356 6.774 1.00 0.00 H new ATOM 0 HG11 VAL A 717 60.284 -6.377 8.201 1.00 0.00 H new ATOM 0 HG12 VAL A 717 61.089 -5.044 9.063 1.00 0.00 H new ATOM 0 HG13 VAL A 717 59.393 -5.444 9.427 1.00 0.00 H new ATOM 0 HG21 VAL A 717 58.498 -5.884 6.526 1.00 0.00 H new ATOM 0 HG22 VAL A 717 57.604 -4.950 7.749 1.00 0.00 H new ATOM 0 HG23 VAL A 717 58.031 -4.200 6.192 1.00 0.00 H new ATOM 525 N ILE A 718 61.764 -2.190 8.183 1.00 0.00 N ATOM 526 CA ILE A 718 63.005 -1.712 8.783 1.00 0.00 C ATOM 527 C ILE A 718 62.732 -0.525 9.708 1.00 0.00 C ATOM 528 O ILE A 718 63.306 -0.435 10.795 1.00 0.00 O ATOM 529 CB ILE A 718 63.987 -1.294 7.686 1.00 0.00 C ATOM 530 CG1 ILE A 718 64.654 -2.540 7.097 1.00 0.00 C ATOM 531 CG2 ILE A 718 65.056 -0.373 8.278 1.00 0.00 C ATOM 532 CD1 ILE A 718 65.777 -3.007 8.025 1.00 0.00 C ATOM 0 H ILE A 718 61.751 -2.166 7.163 1.00 0.00 H new ATOM 0 HA ILE A 718 63.440 -2.521 9.370 1.00 0.00 H new ATOM 0 HB ILE A 718 63.449 -0.764 6.900 1.00 0.00 H new ATOM 0 HG12 ILE A 718 63.918 -3.334 6.972 1.00 0.00 H new ATOM 0 HG13 ILE A 718 65.054 -2.318 6.108 1.00 0.00 H new ATOM 0 HG21 ILE A 718 65.754 -0.076 7.496 1.00 0.00 H new ATOM 0 HG22 ILE A 718 64.581 0.514 8.696 1.00 0.00 H new ATOM 0 HG23 ILE A 718 65.595 -0.900 9.065 1.00 0.00 H new ATOM 0 HD11 ILE A 718 66.251 -3.894 7.605 1.00 0.00 H new ATOM 0 HD12 ILE A 718 66.518 -2.214 8.128 1.00 0.00 H new ATOM 0 HD13 ILE A 718 65.364 -3.246 9.005 1.00 0.00 H new ATOM 544 N THR A 719 61.753 0.294 9.338 1.00 0.00 N ATOM 545 CA THR A 719 61.373 1.439 10.163 1.00 0.00 C ATOM 546 C THR A 719 60.676 0.970 11.438 1.00 0.00 C ATOM 547 O THR A 719 60.993 1.440 12.530 1.00 0.00 O ATOM 548 CB THR A 719 60.440 2.363 9.377 1.00 0.00 C ATOM 549 OG1 THR A 719 60.943 2.535 8.061 1.00 0.00 O ATOM 550 CG2 THR A 719 60.362 3.723 10.076 1.00 0.00 C ATOM 0 H THR A 719 61.211 0.189 8.480 1.00 0.00 H new ATOM 0 HA THR A 719 62.276 1.985 10.435 1.00 0.00 H new ATOM 0 HB THR A 719 59.445 1.921 9.330 1.00 0.00 H new ATOM 0 HG1 THR A 719 60.786 1.719 7.542 1.00 0.00 H new ATOM 0 HG21 THR A 719 59.698 4.382 9.517 1.00 0.00 H new ATOM 0 HG22 THR A 719 59.976 3.591 11.087 1.00 0.00 H new ATOM 0 HG23 THR A 719 61.357 4.166 10.123 1.00 0.00 H new ATOM 558 N LEU A 720 59.888 -0.095 11.311 1.00 0.00 N ATOM 559 CA LEU A 720 59.101 -0.596 12.433 1.00 0.00 C ATOM 560 C LEU A 720 60.011 -1.154 13.523 1.00 0.00 C ATOM 561 O LEU A 720 59.707 -1.045 14.713 1.00 0.00 O ATOM 562 CB LEU A 720 58.146 -1.691 11.953 1.00 0.00 C ATOM 563 CG LEU A 720 56.705 -1.300 12.293 1.00 0.00 C ATOM 564 CD1 LEU A 720 56.255 -0.161 11.375 1.00 0.00 C ATOM 565 CD2 LEU A 720 55.788 -2.508 12.093 1.00 0.00 C ATOM 0 H LEU A 720 59.778 -0.625 10.446 1.00 0.00 H new ATOM 0 HA LEU A 720 58.526 0.233 12.846 1.00 0.00 H new ATOM 0 HB2 LEU A 720 58.251 -1.833 10.877 1.00 0.00 H new ATOM 0 HB3 LEU A 720 58.397 -2.640 12.426 1.00 0.00 H new ATOM 0 HG LEU A 720 56.653 -0.972 13.331 1.00 0.00 H new ATOM 0 HD11 LEU A 720 55.229 0.118 11.617 1.00 0.00 H new ATOM 0 HD12 LEU A 720 56.908 0.700 11.517 1.00 0.00 H new ATOM 0 HD13 LEU A 720 56.307 -0.488 10.337 1.00 0.00 H new ATOM 0 HD21 LEU A 720 54.762 -2.230 12.335 1.00 0.00 H new ATOM 0 HD22 LEU A 720 55.840 -2.836 11.055 1.00 0.00 H new ATOM 0 HD23 LEU A 720 56.108 -3.320 12.747 1.00 0.00 H new ATOM 577 N VAL A 721 61.165 -1.673 13.112 1.00 0.00 N ATOM 578 CA VAL A 721 62.169 -2.142 14.062 1.00 0.00 C ATOM 579 C VAL A 721 62.630 -0.998 14.964 1.00 0.00 C ATOM 580 O VAL A 721 62.677 -1.145 16.186 1.00 0.00 O ATOM 581 CB VAL A 721 63.370 -2.719 13.310 1.00 0.00 C ATOM 582 CG1 VAL A 721 64.526 -2.944 14.288 1.00 0.00 C ATOM 583 CG2 VAL A 721 62.977 -4.052 12.671 1.00 0.00 C ATOM 0 H VAL A 721 61.427 -1.779 12.132 1.00 0.00 H new ATOM 0 HA VAL A 721 61.722 -2.919 14.681 1.00 0.00 H new ATOM 0 HB VAL A 721 63.682 -2.020 12.534 1.00 0.00 H new ATOM 0 HG11 VAL A 721 65.381 -3.355 13.752 1.00 0.00 H new ATOM 0 HG12 VAL A 721 64.806 -1.995 14.745 1.00 0.00 H new ATOM 0 HG13 VAL A 721 64.215 -3.643 15.065 1.00 0.00 H new ATOM 0 HG21 VAL A 721 63.832 -4.464 12.135 1.00 0.00 H new ATOM 0 HG22 VAL A 721 62.665 -4.750 13.448 1.00 0.00 H new ATOM 0 HG23 VAL A 721 62.154 -3.893 11.974 1.00 0.00 H new ATOM 593 N MET A 722 62.786 0.184 14.374 1.00 0.00 N ATOM 594 CA MET A 722 63.287 1.337 15.114 1.00 0.00 C ATOM 595 C MET A 722 62.214 1.876 16.058 1.00 0.00 C ATOM 596 O MET A 722 62.517 2.296 17.175 1.00 0.00 O ATOM 597 CB MET A 722 63.713 2.439 14.141 1.00 0.00 C ATOM 598 CG MET A 722 64.811 3.290 14.781 1.00 0.00 C ATOM 599 SD MET A 722 65.261 4.638 13.659 1.00 0.00 S ATOM 600 CE MET A 722 67.040 4.624 13.987 1.00 0.00 C ATOM 0 H MET A 722 62.574 0.367 13.393 1.00 0.00 H new ATOM 0 HA MET A 722 64.148 1.020 15.703 1.00 0.00 H new ATOM 0 HB2 MET A 722 64.075 1.998 13.212 1.00 0.00 H new ATOM 0 HB3 MET A 722 62.857 3.064 13.885 1.00 0.00 H new ATOM 0 HG2 MET A 722 64.465 3.694 15.732 1.00 0.00 H new ATOM 0 HG3 MET A 722 65.684 2.674 14.996 1.00 0.00 H new ATOM 0 HE1 MET A 722 67.527 5.393 13.387 1.00 0.00 H new ATOM 0 HE2 MET A 722 67.217 4.822 15.044 1.00 0.00 H new ATOM 0 HE3 MET A 722 67.450 3.648 13.727 1.00 0.00 H new ATOM 610 N LEU A 723 60.955 1.715 15.662 1.00 0.00 N ATOM 611 CA LEU A 723 59.836 2.081 16.524 1.00 0.00 C ATOM 612 C LEU A 723 59.746 1.139 17.724 1.00 0.00 C ATOM 613 O LEU A 723 59.192 1.502 18.762 1.00 0.00 O ATOM 614 CB LEU A 723 58.527 2.033 15.734 1.00 0.00 C ATOM 615 CG LEU A 723 58.589 3.037 14.581 1.00 0.00 C ATOM 616 CD1 LEU A 723 57.341 2.878 13.692 1.00 0.00 C ATOM 617 CD2 LEU A 723 58.635 4.469 15.149 1.00 0.00 C ATOM 0 H LEU A 723 60.685 1.336 14.755 1.00 0.00 H new ATOM 0 HA LEU A 723 60.003 3.095 16.887 1.00 0.00 H new ATOM 0 HB2 LEU A 723 58.361 1.028 15.346 1.00 0.00 H new ATOM 0 HB3 LEU A 723 57.687 2.266 16.388 1.00 0.00 H new ATOM 0 HG LEU A 723 59.484 2.852 13.987 1.00 0.00 H new ATOM 0 HD11 LEU A 723 57.386 3.593 12.871 1.00 0.00 H new ATOM 0 HD12 LEU A 723 57.307 1.866 13.290 1.00 0.00 H new ATOM 0 HD13 LEU A 723 56.446 3.062 14.286 1.00 0.00 H new ATOM 0 HD21 LEU A 723 58.679 5.185 14.328 1.00 0.00 H new ATOM 0 HD22 LEU A 723 57.740 4.654 15.744 1.00 0.00 H new ATOM 0 HD23 LEU A 723 59.518 4.583 15.778 1.00 0.00 H new ATOM 629 N LYS A 724 60.412 -0.009 17.624 1.00 0.00 N ATOM 630 CA LYS A 724 60.400 -0.994 18.705 1.00 0.00 C ATOM 631 C LYS A 724 61.667 -0.883 19.548 1.00 0.00 C ATOM 632 O LYS A 724 62.511 -0.023 19.296 1.00 0.00 O ATOM 633 CB LYS A 724 60.288 -2.404 18.125 1.00 0.00 C ATOM 634 CG LYS A 724 58.856 -2.916 18.288 1.00 0.00 C ATOM 635 CD LYS A 724 57.889 -1.973 17.571 1.00 0.00 C ATOM 636 CE LYS A 724 56.823 -2.791 16.839 1.00 0.00 C ATOM 637 NZ LYS A 724 56.212 -3.770 17.783 1.00 0.00 N1+ ATOM 0 H LYS A 724 60.964 -0.280 16.810 1.00 0.00 H new ATOM 0 HA LYS A 724 59.538 -0.796 19.342 1.00 0.00 H new ATOM 0 HB2 LYS A 724 60.564 -2.397 17.071 1.00 0.00 H new ATOM 0 HB3 LYS A 724 60.984 -3.073 18.632 1.00 0.00 H new ATOM 0 HG2 LYS A 724 58.770 -3.922 17.878 1.00 0.00 H new ATOM 0 HG3 LYS A 724 58.600 -2.980 19.346 1.00 0.00 H new ATOM 0 HD2 LYS A 724 57.418 -1.303 18.290 1.00 0.00 H new ATOM 0 HD3 LYS A 724 58.433 -1.348 16.862 1.00 0.00 H new ATOM 0 HE2 LYS A 724 56.055 -2.130 16.436 1.00 0.00 H new ATOM 0 HE3 LYS A 724 57.268 -3.315 15.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 724 55.221 -3.938 17.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 724 56.738 -4.666 17.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 724 56.250 -3.390 18.750 1.00 0.00 H new ATOM 651 N LYS A 725 61.690 -1.613 20.662 1.00 0.00 N ATOM 652 CA LYS A 725 62.822 -1.561 21.583 1.00 0.00 C ATOM 653 C LYS A 725 63.082 -2.939 22.187 1.00 0.00 C ATOM 654 O LYS A 725 63.747 -3.059 23.218 1.00 0.00 O ATOM 655 CB LYS A 725 62.543 -0.554 22.701 1.00 0.00 C ATOM 656 CG LYS A 725 63.817 0.237 23.004 1.00 0.00 C ATOM 657 CD LYS A 725 63.601 1.093 24.255 1.00 0.00 C ATOM 658 CE LYS A 725 64.806 2.014 24.457 1.00 0.00 C ATOM 659 NZ LYS A 725 64.965 2.313 25.908 1.00 0.00 N1+ ATOM 0 H LYS A 725 60.941 -2.244 20.947 1.00 0.00 H new ATOM 0 HA LYS A 725 63.705 -1.247 21.027 1.00 0.00 H new ATOM 0 HB2 LYS A 725 61.743 0.124 22.403 1.00 0.00 H new ATOM 0 HB3 LYS A 725 62.203 -1.074 23.597 1.00 0.00 H new ATOM 0 HG2 LYS A 725 64.653 -0.445 23.157 1.00 0.00 H new ATOM 0 HG3 LYS A 725 64.074 0.872 22.156 1.00 0.00 H new ATOM 0 HD2 LYS A 725 62.691 1.684 24.151 1.00 0.00 H new ATOM 0 HD3 LYS A 725 63.468 0.454 25.128 1.00 0.00 H new ATOM 0 HE2 LYS A 725 65.708 1.540 24.072 1.00 0.00 H new ATOM 0 HE3 LYS A 725 64.668 2.939 23.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 725 65.784 2.939 26.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 725 64.107 2.782 26.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 725 65.115 1.427 26.431 1.00 0.00 H new ATOM 673 N LYS A 726 62.660 -3.980 21.465 1.00 0.00 N ATOM 674 CA LYS A 726 62.805 -5.355 21.937 1.00 0.00 C ATOM 675 C LYS A 726 61.919 -5.608 23.154 1.00 0.00 C ATOM 676 O LYS A 726 61.838 -4.777 24.059 1.00 0.00 O ATOM 677 CB LYS A 726 64.265 -5.638 22.296 1.00 0.00 C ATOM 678 CG LYS A 726 64.566 -7.123 22.078 1.00 0.00 C ATOM 679 CD LYS A 726 65.996 -7.427 22.526 1.00 0.00 C ATOM 680 CE LYS A 726 66.216 -8.940 22.543 1.00 0.00 C ATOM 681 NZ LYS A 726 65.359 -9.556 23.594 1.00 0.00 N1+ ATOM 0 H LYS A 726 62.215 -3.894 20.551 1.00 0.00 H new ATOM 0 HA LYS A 726 62.494 -6.024 21.134 1.00 0.00 H new ATOM 0 HB2 LYS A 726 64.927 -5.028 21.681 1.00 0.00 H new ATOM 0 HB3 LYS A 726 64.454 -5.366 23.334 1.00 0.00 H new ATOM 0 HG2 LYS A 726 63.860 -7.734 22.641 1.00 0.00 H new ATOM 0 HG3 LYS A 726 64.441 -7.379 21.026 1.00 0.00 H new ATOM 0 HD2 LYS A 726 66.708 -6.953 21.851 1.00 0.00 H new ATOM 0 HD3 LYS A 726 66.173 -7.012 23.518 1.00 0.00 H new ATOM 0 HE2 LYS A 726 65.975 -9.364 21.568 1.00 0.00 H new ATOM 0 HE3 LYS A 726 67.265 -9.163 22.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 726 65.781 -10.455 23.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 726 65.286 -8.910 24.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 726 64.410 -9.734 23.208 1.00 0.00 H new ATOM 695 N GLN A 727 61.360 -6.815 23.227 1.00 0.00 N ATOM 696 CA GLN A 727 60.589 -7.226 24.397 1.00 0.00 C ATOM 697 C GLN A 727 61.463 -8.012 25.369 1.00 0.00 C ATOM 698 O GLN A 727 62.313 -8.799 24.951 1.00 0.00 O ATOM 699 CB GLN A 727 59.401 -8.088 23.964 1.00 0.00 C ATOM 700 CG GLN A 727 58.169 -7.201 23.773 1.00 0.00 C ATOM 701 CD GLN A 727 57.140 -7.920 22.905 1.00 0.00 C ATOM 702 OE1 GLN A 727 56.646 -7.354 21.930 1.00 0.00 O ATOM 703 NE2 GLN A 727 56.788 -9.140 23.204 1.00 0.00 N ATOM 0 H GLN A 727 61.426 -7.521 22.494 1.00 0.00 H new ATOM 0 HA GLN A 727 60.224 -6.330 24.899 1.00 0.00 H new ATOM 0 HB2 GLN A 727 59.635 -8.608 23.035 1.00 0.00 H new ATOM 0 HB3 GLN A 727 59.199 -8.852 24.715 1.00 0.00 H new ATOM 0 HG2 GLN A 727 57.733 -6.956 24.741 1.00 0.00 H new ATOM 0 HG3 GLN A 727 58.457 -6.259 23.306 1.00 0.00 H new ATOM 0 HE21 GLN A 727 57.200 -9.606 24.013 1.00 0.00 H new ATOM 0 HE22 GLN A 727 56.101 -9.628 22.629 1.00 0.00 H new ATOM 712 N TYR A 728 61.369 -7.658 26.650 1.00 0.00 N ATOM 713 CA TYR A 728 61.997 -8.444 27.708 1.00 0.00 C ATOM 714 C TYR A 728 61.535 -9.897 27.640 1.00 0.00 C ATOM 715 O TYR A 728 60.348 -10.173 27.465 1.00 0.00 O ATOM 716 CB TYR A 728 61.644 -7.854 29.075 1.00 0.00 C ATOM 717 CG TYR A 728 61.685 -8.943 30.119 1.00 0.00 C ATOM 718 CD1 TYR A 728 62.916 -9.390 30.615 1.00 0.00 C ATOM 719 CD2 TYR A 728 60.494 -9.511 30.588 1.00 0.00 C ATOM 720 CE1 TYR A 728 62.956 -10.406 31.577 1.00 0.00 C ATOM 721 CE2 TYR A 728 60.534 -10.526 31.552 1.00 0.00 C ATOM 722 CZ TYR A 728 61.765 -10.973 32.045 1.00 0.00 C ATOM 723 OH TYR A 728 61.804 -11.976 32.993 1.00 0.00 O ATOM 0 H TYR A 728 60.865 -6.834 26.978 1.00 0.00 H new ATOM 0 HA TYR A 728 63.078 -8.412 27.569 1.00 0.00 H new ATOM 0 HB2 TYR A 728 62.346 -7.061 29.333 1.00 0.00 H new ATOM 0 HB3 TYR A 728 60.652 -7.403 29.043 1.00 0.00 H new ATOM 0 HD1 TYR A 728 63.835 -8.951 30.255 1.00 0.00 H new ATOM 0 HD2 TYR A 728 59.544 -9.166 30.206 1.00 0.00 H new ATOM 0 HE1 TYR A 728 63.905 -10.752 31.958 1.00 0.00 H new ATOM 0 HE2 TYR A 728 59.616 -10.963 31.915 1.00 0.00 H new ATOM 0 HH TYR A 728 60.891 -12.258 33.209 1.00 0.00 H new TER 733 TYR A 728