USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 364 hydrogens (2 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: B 931 TYR OH : rot 165:sc= 0.21 USER MOD Set 1.2: B 933 THR OG1 : rot -67:sc= 0.508 USER MOD Single : A 485 MET CE :methyl -139:sc= -2.02! (180deg=-3.4!) USER MOD Single : A 490 ASN : amide:sc= -1.15 K(o=-1.2,f=-5.1!) USER MOD Single : A 498 HIS :FLIP no HE2:sc= -0.682 F(o=-1.3,f=-0.68) USER MOD Single : A 499 ASN : amide:sc= 0.435 X(o=0.44,f=0) USER MOD Single : A 500 THR OG1 : rot 114:sc= 1.18 USER MOD Single : A 501 LYS NZ :NH3+ -173:sc=-0.00589 (180deg=-0.0862) USER MOD Single : A 502 THR OG1 : rot 180:sc= 0 USER MOD Single : A 503 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 504 THR OG1 : rot 78:sc= 0.0415 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 478 -10.574 10.226 -0.765 1.00 15.00 N ATOM 2 CA PHE A 478 -9.929 8.899 -0.876 1.00 15.00 C ATOM 3 C PHE A 478 -9.505 8.375 0.486 1.00 15.00 C ATOM 4 O PHE A 478 -9.764 8.999 1.517 1.00 15.00 O ATOM 5 CB PHE A 478 -8.710 8.945 -1.816 1.00 15.00 C ATOM 6 CG PHE A 478 -7.767 10.095 -1.568 1.00 15.00 C ATOM 7 CD1 PHE A 478 -6.714 9.968 -0.678 1.00 15.00 C ATOM 8 CD2 PHE A 478 -7.932 11.297 -2.235 1.00 15.00 C ATOM 9 CE1 PHE A 478 -5.844 11.018 -0.454 1.00 15.00 C ATOM 10 CE2 PHE A 478 -7.066 12.352 -2.016 1.00 15.00 C ATOM 11 CZ PHE A 478 -6.021 12.212 -1.124 1.00 15.00 C ATOM 0 HA PHE A 478 -10.670 8.220 -1.297 1.00 15.00 H new ATOM 0 HB2 PHE A 478 -8.157 8.011 -1.717 1.00 15.00 H new ATOM 0 HB3 PHE A 478 -9.064 8.998 -2.846 1.00 15.00 H new ATOM 0 HD1 PHE A 478 -6.571 9.036 -0.152 1.00 15.00 H new ATOM 0 HD2 PHE A 478 -8.747 11.412 -2.935 1.00 15.00 H new ATOM 0 HE1 PHE A 478 -5.027 10.905 0.244 1.00 15.00 H new ATOM 0 HE2 PHE A 478 -7.206 13.285 -2.542 1.00 15.00 H new ATOM 0 HZ PHE A 478 -5.344 13.035 -0.951 1.00 15.00 H new ATOM 21 N LEU A 479 -8.877 7.205 0.461 1.00 15.00 N ATOM 22 CA LEU A 479 -8.321 6.570 1.646 1.00 15.00 C ATOM 23 C LEU A 479 -7.422 7.543 2.418 1.00 15.00 C ATOM 24 O LEU A 479 -6.668 8.303 1.815 1.00 15.00 O ATOM 25 CB LEU A 479 -7.556 5.282 1.245 1.00 15.00 C ATOM 26 CG LEU A 479 -6.300 5.434 0.353 1.00 15.00 C ATOM 27 CD1 LEU A 479 -5.722 4.066 0.030 1.00 15.00 C ATOM 28 CD2 LEU A 479 -6.592 6.158 -0.950 1.00 15.00 C ATOM 0 H LEU A 479 -8.739 6.666 -0.394 1.00 15.00 H new ATOM 0 HA LEU A 479 -9.137 6.289 2.312 1.00 15.00 H new ATOM 0 HB2 LEU A 479 -7.256 4.772 2.161 1.00 15.00 H new ATOM 0 HB3 LEU A 479 -8.255 4.625 0.729 1.00 15.00 H new ATOM 0 HG LEU A 479 -5.586 6.032 0.919 1.00 15.00 H new ATOM 0 HD11 LEU A 479 -4.839 4.183 -0.598 1.00 15.00 H new ATOM 0 HD12 LEU A 479 -5.445 3.560 0.955 1.00 15.00 H new ATOM 0 HD13 LEU A 479 -6.467 3.472 -0.499 1.00 15.00 H new ATOM 0 HD21 LEU A 479 -5.676 6.236 -1.536 1.00 15.00 H new ATOM 0 HD22 LEU A 479 -7.338 5.601 -1.516 1.00 15.00 H new ATOM 0 HD23 LEU A 479 -6.971 7.157 -0.734 1.00 15.00 H new ATOM 40 N PRO A 480 -7.521 7.513 3.766 1.00 15.00 N ATOM 41 CA PRO A 480 -6.826 8.416 4.700 1.00 15.00 C ATOM 42 C PRO A 480 -5.478 8.958 4.227 1.00 15.00 C ATOM 43 O PRO A 480 -4.661 8.229 3.673 1.00 15.00 O ATOM 44 CB PRO A 480 -6.637 7.485 5.883 1.00 15.00 C ATOM 45 CG PRO A 480 -7.934 6.773 5.958 1.00 15.00 C ATOM 46 CD PRO A 480 -8.348 6.550 4.523 1.00 15.00 C ATOM 0 HA PRO A 480 -7.389 9.333 4.872 1.00 15.00 H new ATOM 0 HB2 PRO A 480 -5.807 6.796 5.726 1.00 15.00 H new ATOM 0 HB3 PRO A 480 -6.425 8.035 6.800 1.00 15.00 H new ATOM 0 HG2 PRO A 480 -7.834 5.827 6.490 1.00 15.00 H new ATOM 0 HG3 PRO A 480 -8.677 7.363 6.495 1.00 15.00 H new ATOM 0 HD2 PRO A 480 -8.159 5.524 4.206 1.00 15.00 H new ATOM 0 HD3 PRO A 480 -9.412 6.737 4.380 1.00 15.00 H new ATOM 54 N PRO A 481 -5.228 10.257 4.482 1.00 15.00 N ATOM 55 CA PRO A 481 -3.976 10.918 4.111 1.00 15.00 C ATOM 56 C PRO A 481 -2.751 10.124 4.552 1.00 15.00 C ATOM 57 O PRO A 481 -2.554 9.850 5.738 1.00 15.00 O ATOM 58 CB PRO A 481 -4.047 12.257 4.842 1.00 15.00 C ATOM 59 CG PRO A 481 -5.502 12.525 4.991 1.00 15.00 C ATOM 60 CD PRO A 481 -6.154 11.180 5.164 1.00 15.00 C ATOM 0 HA PRO A 481 -3.872 11.019 3.031 1.00 15.00 H new ATOM 0 HB2 PRO A 481 -3.552 12.206 5.812 1.00 15.00 H new ATOM 0 HB3 PRO A 481 -3.555 13.046 4.273 1.00 15.00 H new ATOM 0 HG2 PRO A 481 -5.695 13.166 5.851 1.00 15.00 H new ATOM 0 HG3 PRO A 481 -5.896 13.040 4.115 1.00 15.00 H new ATOM 0 HD2 PRO A 481 -6.272 10.924 6.217 1.00 15.00 H new ATOM 0 HD3 PRO A 481 -7.147 11.155 4.716 1.00 15.00 H new ATOM 68 N GLY A 482 -1.948 9.738 3.581 1.00 15.00 N ATOM 69 CA GLY A 482 -0.795 8.915 3.853 1.00 15.00 C ATOM 70 C GLY A 482 -0.982 7.519 3.329 1.00 15.00 C ATOM 71 O GLY A 482 -0.018 6.782 3.162 1.00 15.00 O ATOM 0 H GLY A 482 -2.075 9.982 2.599 1.00 15.00 H new ATOM 0 HA2 GLY A 482 0.088 9.361 3.396 1.00 15.00 H new ATOM 0 HA3 GLY A 482 -0.616 8.881 4.928 1.00 15.00 H new ATOM 75 N TRP A 483 -2.223 7.162 3.052 1.00 15.00 N ATOM 76 CA TRP A 483 -2.528 5.864 2.491 1.00 15.00 C ATOM 77 C TRP A 483 -2.490 5.944 0.976 1.00 15.00 C ATOM 78 O TRP A 483 -3.316 6.605 0.349 1.00 15.00 O ATOM 79 CB TRP A 483 -3.901 5.374 2.958 1.00 15.00 C ATOM 80 CG TRP A 483 -3.924 4.915 4.382 1.00 15.00 C ATOM 81 CD1 TRP A 483 -3.983 5.692 5.506 1.00 15.00 C ATOM 82 CD2 TRP A 483 -3.890 3.559 4.832 1.00 15.00 C ATOM 83 NE1 TRP A 483 -3.990 4.894 6.628 1.00 15.00 N ATOM 84 CE2 TRP A 483 -3.929 3.579 6.238 1.00 15.00 C ATOM 85 CE3 TRP A 483 -3.828 2.329 4.177 1.00 15.00 C ATOM 86 CZ2 TRP A 483 -3.910 2.412 6.998 1.00 15.00 C ATOM 87 CZ3 TRP A 483 -3.806 1.173 4.932 1.00 15.00 C ATOM 88 CH2 TRP A 483 -3.846 1.221 6.329 1.00 15.00 C ATOM 0 H TRP A 483 -3.037 7.757 3.208 1.00 15.00 H new ATOM 0 HA TRP A 483 -1.780 5.151 2.837 1.00 15.00 H new ATOM 0 HB2 TRP A 483 -4.626 6.179 2.833 1.00 15.00 H new ATOM 0 HB3 TRP A 483 -4.222 4.554 2.316 1.00 15.00 H new ATOM 0 HD1 TRP A 483 -4.019 6.771 5.513 1.00 15.00 H new ATOM 0 HE1 TRP A 483 -4.033 5.226 7.592 1.00 15.00 H new ATOM 0 HE3 TRP A 483 -3.798 2.282 3.098 1.00 15.00 H new ATOM 0 HZ2 TRP A 483 -3.945 2.446 8.077 1.00 15.00 H new ATOM 0 HZ3 TRP A 483 -3.757 0.215 4.435 1.00 15.00 H new ATOM 0 HH2 TRP A 483 -3.826 0.299 6.891 1.00 15.00 H new ATOM 99 N GLU A 484 -1.495 5.301 0.402 1.00 15.00 N ATOM 100 CA GLU A 484 -1.312 5.298 -1.031 1.00 15.00 C ATOM 101 C GLU A 484 -1.769 3.960 -1.590 1.00 15.00 C ATOM 102 O GLU A 484 -1.568 2.917 -0.971 1.00 15.00 O ATOM 103 CB GLU A 484 0.160 5.542 -1.362 1.00 15.00 C ATOM 104 CG GLU A 484 0.383 6.489 -2.532 1.00 15.00 C ATOM 105 CD GLU A 484 -0.424 6.126 -3.761 1.00 15.00 C ATOM 106 OE1 GLU A 484 -1.600 6.543 -3.847 1.00 15.00 O1- ATOM 107 OE2 GLU A 484 0.106 5.422 -4.638 1.00 15.00 O ATOM 0 H GLU A 484 -0.793 4.768 0.915 1.00 15.00 H new ATOM 0 HA GLU A 484 -1.905 6.093 -1.482 1.00 15.00 H new ATOM 0 HB2 GLU A 484 0.658 5.947 -0.481 1.00 15.00 H new ATOM 0 HB3 GLU A 484 0.635 4.587 -1.586 1.00 15.00 H new ATOM 0 HG2 GLU A 484 0.126 7.502 -2.224 1.00 15.00 H new ATOM 0 HG3 GLU A 484 1.442 6.493 -2.790 1.00 15.00 H new ATOM 114 N MET A 485 -2.346 3.992 -2.769 1.00 15.00 N ATOM 115 CA MET A 485 -2.926 2.806 -3.372 1.00 15.00 C ATOM 116 C MET A 485 -2.361 2.611 -4.778 1.00 15.00 C ATOM 117 O MET A 485 -2.793 3.269 -5.724 1.00 15.00 O ATOM 118 CB MET A 485 -4.450 2.950 -3.426 1.00 15.00 C ATOM 119 CG MET A 485 -5.173 1.696 -3.876 1.00 15.00 C ATOM 120 SD MET A 485 -6.882 2.013 -4.365 1.00 15.00 S ATOM 121 CE MET A 485 -7.575 2.658 -2.842 1.00 15.00 C ATOM 0 H MET A 485 -2.428 4.835 -3.338 1.00 15.00 H new ATOM 0 HA MET A 485 -2.675 1.933 -2.770 1.00 15.00 H new ATOM 0 HB2 MET A 485 -4.813 3.231 -2.438 1.00 15.00 H new ATOM 0 HB3 MET A 485 -4.704 3.766 -4.103 1.00 15.00 H new ATOM 0 HG2 MET A 485 -4.636 1.253 -4.715 1.00 15.00 H new ATOM 0 HG3 MET A 485 -5.161 0.965 -3.068 1.00 15.00 H new ATOM 0 HE1 MET A 485 -8.573 2.246 -2.693 1.00 15.00 H new ATOM 0 HE2 MET A 485 -6.938 2.376 -2.004 1.00 15.00 H new ATOM 0 HE3 MET A 485 -7.636 3.745 -2.902 1.00 15.00 H new ATOM 131 N ARG A 486 -1.377 1.731 -4.910 1.00 15.00 N ATOM 132 CA ARG A 486 -0.699 1.533 -6.189 1.00 15.00 C ATOM 133 C ARG A 486 -0.364 0.056 -6.384 1.00 15.00 C ATOM 134 O ARG A 486 -0.152 -0.678 -5.416 1.00 15.00 O ATOM 135 CB ARG A 486 0.554 2.421 -6.280 1.00 15.00 C ATOM 136 CG ARG A 486 1.789 1.873 -5.583 1.00 15.00 C ATOM 137 CD ARG A 486 2.759 1.263 -6.584 1.00 15.00 C ATOM 138 NE ARG A 486 3.188 2.239 -7.587 1.00 15.00 N ATOM 139 CZ ARG A 486 3.292 1.981 -8.893 1.00 15.00 C ATOM 140 NH1 ARG A 486 3.043 0.770 -9.362 1.00 15.00 N1+ ATOM 141 NH2 ARG A 486 3.652 2.937 -9.731 1.00 15.00 N ATOM 0 H ARG A 486 -1.030 1.144 -4.152 1.00 15.00 H new ATOM 0 HA ARG A 486 -1.367 1.832 -6.997 1.00 15.00 H new ATOM 0 HB2 ARG A 486 0.791 2.580 -7.332 1.00 15.00 H new ATOM 0 HB3 ARG A 486 0.320 3.397 -5.855 1.00 15.00 H new ATOM 0 HG2 ARG A 486 2.285 2.673 -5.033 1.00 15.00 H new ATOM 0 HG3 ARG A 486 1.494 1.120 -4.853 1.00 15.00 H new ATOM 0 HD2 ARG A 486 3.631 0.876 -6.056 1.00 15.00 H new ATOM 0 HD3 ARG A 486 2.285 0.416 -7.080 1.00 15.00 H new ATOM 0 HE ARG A 486 3.423 3.179 -7.267 1.00 15.00 H new ATOM 0 HH11 ARG A 486 2.769 0.023 -8.724 1.00 15.00 H new ATOM 0 HH12 ARG A 486 3.125 0.583 -10.361 1.00 15.00 H new ATOM 0 HH21 ARG A 486 3.851 3.874 -9.381 1.00 15.00 H new ATOM 0 HH22 ARG A 486 3.731 2.738 -10.728 1.00 15.00 H new ATOM 155 N ILE A 487 -0.327 -0.376 -7.636 1.00 15.00 N ATOM 156 CA ILE A 487 -0.229 -1.794 -7.955 1.00 15.00 C ATOM 157 C ILE A 487 1.225 -2.247 -8.111 1.00 15.00 C ATOM 158 O ILE A 487 2.082 -1.485 -8.540 1.00 15.00 O ATOM 159 CB ILE A 487 -1.013 -2.118 -9.252 1.00 15.00 C ATOM 160 CG1 ILE A 487 -2.484 -1.736 -9.100 1.00 15.00 C ATOM 161 CG2 ILE A 487 -0.899 -3.592 -9.618 1.00 15.00 C ATOM 162 CD1 ILE A 487 -3.332 -2.143 -10.285 1.00 15.00 C ATOM 0 H ILE A 487 -0.363 0.237 -8.451 1.00 15.00 H new ATOM 0 HA ILE A 487 -0.667 -2.338 -7.118 1.00 15.00 H new ATOM 0 HB ILE A 487 -0.571 -1.530 -10.057 1.00 15.00 H new ATOM 0 HG12 ILE A 487 -2.882 -2.203 -8.199 1.00 15.00 H new ATOM 0 HG13 ILE A 487 -2.560 -0.658 -8.961 1.00 15.00 H new ATOM 0 HG21 ILE A 487 -1.460 -3.784 -10.532 1.00 15.00 H new ATOM 0 HG22 ILE A 487 0.149 -3.848 -9.775 1.00 15.00 H new ATOM 0 HG23 ILE A 487 -1.304 -4.200 -8.809 1.00 15.00 H new ATOM 0 HD11 ILE A 487 -4.366 -1.843 -10.113 1.00 15.00 H new ATOM 0 HD12 ILE A 487 -2.957 -1.656 -11.185 1.00 15.00 H new ATOM 0 HD13 ILE A 487 -3.285 -3.225 -10.412 1.00 15.00 H new ATOM 174 N ALA A 488 1.490 -3.487 -7.729 1.00 15.00 N ATOM 175 CA ALA A 488 2.765 -4.132 -7.994 1.00 15.00 C ATOM 176 C ALA A 488 2.692 -4.843 -9.339 1.00 15.00 C ATOM 177 O ALA A 488 1.613 -5.281 -9.736 1.00 15.00 O ATOM 178 CB ALA A 488 3.104 -5.117 -6.879 1.00 15.00 C ATOM 0 H ALA A 488 0.825 -4.075 -7.226 1.00 15.00 H new ATOM 0 HA ALA A 488 3.555 -3.381 -8.028 1.00 15.00 H new ATOM 0 HB1 ALA A 488 4.062 -5.592 -7.092 1.00 15.00 H new ATOM 0 HB2 ALA A 488 3.166 -4.585 -5.930 1.00 15.00 H new ATOM 0 HB3 ALA A 488 2.327 -5.879 -6.818 1.00 15.00 H new ATOM 184 N PRO A 489 3.824 -4.968 -10.061 1.00 15.00 N ATOM 185 CA PRO A 489 3.855 -5.544 -11.425 1.00 15.00 C ATOM 186 C PRO A 489 3.226 -6.940 -11.533 1.00 15.00 C ATOM 187 O PRO A 489 3.001 -7.445 -12.633 1.00 15.00 O ATOM 188 CB PRO A 489 5.351 -5.613 -11.745 1.00 15.00 C ATOM 189 CG PRO A 489 5.972 -4.566 -10.889 1.00 15.00 C ATOM 190 CD PRO A 489 5.168 -4.544 -9.620 1.00 15.00 C ATOM 0 HA PRO A 489 3.268 -4.937 -12.114 1.00 15.00 H new ATOM 0 HB2 PRO A 489 5.758 -6.599 -11.522 1.00 15.00 H new ATOM 0 HB3 PRO A 489 5.539 -5.422 -12.802 1.00 15.00 H new ATOM 0 HG2 PRO A 489 7.018 -4.797 -10.685 1.00 15.00 H new ATOM 0 HG3 PRO A 489 5.950 -3.594 -11.382 1.00 15.00 H new ATOM 0 HD2 PRO A 489 5.578 -5.222 -8.872 1.00 15.00 H new ATOM 0 HD3 PRO A 489 5.150 -3.550 -9.173 1.00 15.00 H new ATOM 198 N ASN A 490 2.959 -7.564 -10.396 1.00 15.00 N ATOM 199 CA ASN A 490 2.345 -8.886 -10.369 1.00 15.00 C ATOM 200 C ASN A 490 0.813 -8.778 -10.367 1.00 15.00 C ATOM 201 O ASN A 490 0.109 -9.784 -10.405 1.00 15.00 O ATOM 202 CB ASN A 490 2.846 -9.653 -9.134 1.00 15.00 C ATOM 203 CG ASN A 490 2.308 -11.070 -9.029 1.00 15.00 C ATOM 204 OD1 ASN A 490 1.312 -11.322 -8.352 1.00 15.00 O ATOM 205 ND2 ASN A 490 2.960 -12.007 -9.698 1.00 15.00 N ATOM 0 H ASN A 490 3.159 -7.175 -9.474 1.00 15.00 H new ATOM 0 HA ASN A 490 2.631 -9.433 -11.267 1.00 15.00 H new ATOM 0 HB2 ASN A 490 3.935 -9.689 -9.158 1.00 15.00 H new ATOM 0 HB3 ASN A 490 2.565 -9.101 -8.237 1.00 15.00 H new ATOM 0 HD21 ASN A 490 2.640 -12.975 -9.663 1.00 15.00 H new ATOM 0 HD22 ASN A 490 3.782 -11.761 -10.249 1.00 15.00 H new ATOM 212 N GLY A 491 0.294 -7.550 -10.350 1.00 15.00 N ATOM 213 CA GLY A 491 -1.141 -7.360 -10.267 1.00 15.00 C ATOM 214 C GLY A 491 -1.592 -7.260 -8.829 1.00 15.00 C ATOM 215 O GLY A 491 -2.650 -7.766 -8.457 1.00 15.00 O ATOM 0 H GLY A 491 0.841 -6.690 -10.392 1.00 15.00 H new ATOM 0 HA2 GLY A 491 -1.423 -6.454 -10.804 1.00 15.00 H new ATOM 0 HA3 GLY A 491 -1.650 -8.191 -10.755 1.00 15.00 H new ATOM 219 N ARG A 492 -0.762 -6.636 -8.005 1.00 15.00 N ATOM 220 CA ARG A 492 -1.014 -6.562 -6.573 1.00 15.00 C ATOM 221 C ARG A 492 -1.279 -5.123 -6.145 1.00 15.00 C ATOM 222 O ARG A 492 -0.362 -4.312 -6.125 1.00 15.00 O ATOM 223 CB ARG A 492 0.200 -7.075 -5.793 1.00 15.00 C ATOM 224 CG ARG A 492 0.867 -8.305 -6.384 1.00 15.00 C ATOM 225 CD ARG A 492 0.088 -9.586 -6.103 1.00 15.00 C ATOM 226 NE ARG A 492 -1.193 -9.654 -6.806 1.00 15.00 N ATOM 227 CZ ARG A 492 -1.868 -10.787 -6.996 1.00 15.00 C ATOM 228 NH1 ARG A 492 -1.352 -11.939 -6.587 1.00 15.00 N1+ ATOM 229 NH2 ARG A 492 -3.043 -10.770 -7.610 1.00 15.00 N ATOM 0 H ARG A 492 0.095 -6.172 -8.305 1.00 15.00 H new ATOM 0 HA ARG A 492 -1.888 -7.178 -6.359 1.00 15.00 H new ATOM 0 HB2 ARG A 492 0.937 -6.275 -5.730 1.00 15.00 H new ATOM 0 HB3 ARG A 492 -0.111 -7.303 -4.774 1.00 15.00 H new ATOM 0 HG2 ARG A 492 0.970 -8.176 -7.461 1.00 15.00 H new ATOM 0 HG3 ARG A 492 1.874 -8.399 -5.976 1.00 15.00 H new ATOM 0 HD2 ARG A 492 0.697 -10.443 -6.390 1.00 15.00 H new ATOM 0 HD3 ARG A 492 -0.090 -9.666 -5.031 1.00 15.00 H new ATOM 0 HE ARG A 492 -1.591 -8.788 -7.170 1.00 15.00 H new ATOM 0 HH11 ARG A 492 -0.441 -11.956 -6.129 1.00 15.00 H new ATOM 0 HH12 ARG A 492 -1.866 -12.808 -6.731 1.00 15.00 H new ATOM 0 HH21 ARG A 492 -3.434 -9.887 -7.939 1.00 15.00 H new ATOM 0 HH22 ARG A 492 -3.556 -11.640 -7.753 1.00 15.00 H new ATOM 243 N PRO A 493 -2.517 -4.773 -5.801 1.00 15.00 N ATOM 244 CA PRO A 493 -2.831 -3.441 -5.324 1.00 15.00 C ATOM 245 C PRO A 493 -2.692 -3.343 -3.809 1.00 15.00 C ATOM 246 O PRO A 493 -3.472 -3.937 -3.064 1.00 15.00 O ATOM 247 CB PRO A 493 -4.285 -3.245 -5.762 1.00 15.00 C ATOM 248 CG PRO A 493 -4.846 -4.622 -5.989 1.00 15.00 C ATOM 249 CD PRO A 493 -3.713 -5.618 -5.864 1.00 15.00 C ATOM 0 HA PRO A 493 -2.159 -2.680 -5.720 1.00 15.00 H new ATOM 0 HB2 PRO A 493 -4.853 -2.715 -4.998 1.00 15.00 H new ATOM 0 HB3 PRO A 493 -4.340 -2.648 -6.672 1.00 15.00 H new ATOM 0 HG2 PRO A 493 -5.626 -4.840 -5.260 1.00 15.00 H new ATOM 0 HG3 PRO A 493 -5.304 -4.688 -6.976 1.00 15.00 H new ATOM 0 HD2 PRO A 493 -3.817 -6.233 -4.970 1.00 15.00 H new ATOM 0 HD3 PRO A 493 -3.680 -6.297 -6.716 1.00 15.00 H new ATOM 257 N PHE A 494 -1.669 -2.631 -3.355 1.00 15.00 N ATOM 258 CA PHE A 494 -1.408 -2.524 -1.930 1.00 15.00 C ATOM 259 C PHE A 494 -1.664 -1.118 -1.414 1.00 15.00 C ATOM 260 O PHE A 494 -1.469 -0.128 -2.125 1.00 15.00 O ATOM 261 CB PHE A 494 0.023 -2.972 -1.579 1.00 15.00 C ATOM 262 CG PHE A 494 1.133 -2.397 -2.430 1.00 15.00 C ATOM 263 CD1 PHE A 494 1.324 -1.027 -2.546 1.00 15.00 C ATOM 264 CD2 PHE A 494 2.010 -3.243 -3.087 1.00 15.00 C ATOM 265 CE1 PHE A 494 2.362 -0.516 -3.309 1.00 15.00 C ATOM 266 CE2 PHE A 494 3.045 -2.740 -3.851 1.00 15.00 C ATOM 267 CZ PHE A 494 3.220 -1.375 -3.963 1.00 15.00 C ATOM 0 H PHE A 494 -1.013 -2.124 -3.949 1.00 15.00 H new ATOM 0 HA PHE A 494 -2.106 -3.198 -1.433 1.00 15.00 H new ATOM 0 HB2 PHE A 494 0.218 -2.710 -0.539 1.00 15.00 H new ATOM 0 HB3 PHE A 494 0.068 -4.059 -1.647 1.00 15.00 H new ATOM 0 HD1 PHE A 494 0.655 -0.350 -2.035 1.00 15.00 H new ATOM 0 HD2 PHE A 494 1.883 -4.312 -3.001 1.00 15.00 H new ATOM 0 HE1 PHE A 494 2.499 0.552 -3.391 1.00 15.00 H new ATOM 0 HE2 PHE A 494 3.717 -3.414 -4.361 1.00 15.00 H new ATOM 0 HZ PHE A 494 4.028 -0.981 -4.562 1.00 15.00 H new ATOM 277 N PHE A 495 -2.104 -1.047 -0.171 1.00 15.00 N ATOM 278 CA PHE A 495 -2.302 0.217 0.504 1.00 15.00 C ATOM 279 C PHE A 495 -1.098 0.512 1.389 1.00 15.00 C ATOM 280 O PHE A 495 -0.952 -0.068 2.467 1.00 15.00 O ATOM 281 CB PHE A 495 -3.576 0.185 1.354 1.00 15.00 C ATOM 282 CG PHE A 495 -4.776 -0.369 0.639 1.00 15.00 C ATOM 283 CD1 PHE A 495 -5.410 0.363 -0.349 1.00 15.00 C ATOM 284 CD2 PHE A 495 -5.270 -1.626 0.957 1.00 15.00 C ATOM 285 CE1 PHE A 495 -6.511 -0.144 -1.008 1.00 15.00 C ATOM 286 CE2 PHE A 495 -6.371 -2.139 0.301 1.00 15.00 C ATOM 287 CZ PHE A 495 -6.994 -1.397 -0.683 1.00 15.00 C ATOM 0 H PHE A 495 -2.333 -1.864 0.396 1.00 15.00 H new ATOM 0 HA PHE A 495 -2.409 1.002 -0.245 1.00 15.00 H new ATOM 0 HB2 PHE A 495 -3.390 -0.413 2.246 1.00 15.00 H new ATOM 0 HB3 PHE A 495 -3.802 1.197 1.690 1.00 15.00 H new ATOM 0 HD1 PHE A 495 -5.038 1.344 -0.608 1.00 15.00 H new ATOM 0 HD2 PHE A 495 -4.787 -2.210 1.727 1.00 15.00 H new ATOM 0 HE1 PHE A 495 -6.995 0.439 -1.778 1.00 15.00 H new ATOM 0 HE2 PHE A 495 -6.745 -3.119 0.557 1.00 15.00 H new ATOM 0 HZ PHE A 495 -7.856 -1.795 -1.197 1.00 15.00 H new ATOM 297 N ILE A 496 -0.207 1.361 0.908 1.00 15.00 N ATOM 298 CA ILE A 496 0.960 1.756 1.680 1.00 15.00 C ATOM 299 C ILE A 496 0.660 3.009 2.470 1.00 15.00 C ATOM 300 O ILE A 496 0.529 4.089 1.894 1.00 15.00 O ATOM 301 CB ILE A 496 2.196 2.039 0.796 1.00 15.00 C ATOM 302 CG1 ILE A 496 2.642 0.780 0.061 1.00 15.00 C ATOM 303 CG2 ILE A 496 3.337 2.591 1.644 1.00 15.00 C ATOM 304 CD1 ILE A 496 3.891 0.976 -0.776 1.00 15.00 C ATOM 0 H ILE A 496 -0.269 1.791 -0.015 1.00 15.00 H new ATOM 0 HA ILE A 496 1.188 0.917 2.337 1.00 15.00 H new ATOM 0 HB ILE A 496 1.918 2.785 0.051 1.00 15.00 H new ATOM 0 HG12 ILE A 496 2.823 -0.011 0.789 1.00 15.00 H new ATOM 0 HG13 ILE A 496 1.832 0.440 -0.584 1.00 15.00 H new ATOM 0 HG21 ILE A 496 4.201 2.786 1.009 1.00 15.00 H new ATOM 0 HG22 ILE A 496 3.020 3.519 2.120 1.00 15.00 H new ATOM 0 HG23 ILE A 496 3.606 1.863 2.410 1.00 15.00 H new ATOM 0 HD11 ILE A 496 4.149 0.039 -1.270 1.00 15.00 H new ATOM 0 HD12 ILE A 496 3.708 1.744 -1.528 1.00 15.00 H new ATOM 0 HD13 ILE A 496 4.715 1.286 -0.133 1.00 15.00 H new ATOM 316 N ASP A 497 0.557 2.888 3.776 1.00 15.00 N ATOM 317 CA ASP A 497 0.407 4.072 4.583 1.00 15.00 C ATOM 318 C ASP A 497 1.774 4.576 4.978 1.00 15.00 C ATOM 319 O ASP A 497 2.613 3.854 5.523 1.00 15.00 O ATOM 320 CB ASP A 497 -0.503 3.865 5.791 1.00 15.00 C ATOM 321 CG ASP A 497 0.211 3.929 7.123 1.00 15.00 C ATOM 322 OD1 ASP A 497 0.521 5.052 7.581 1.00 15.00 O ATOM 323 OD2 ASP A 497 0.451 2.865 7.721 1.00 15.00 O1- ATOM 0 H ASP A 497 0.574 2.006 4.288 1.00 15.00 H new ATOM 0 HA ASP A 497 -0.096 4.831 3.983 1.00 15.00 H new ATOM 0 HB2 ASP A 497 -1.287 4.622 5.775 1.00 15.00 H new ATOM 0 HB3 ASP A 497 -0.994 2.896 5.701 1.00 15.00 H new ATOM 328 N HIS A 498 1.985 5.821 4.653 1.00 15.00 N ATOM 329 CA HIS A 498 3.291 6.444 4.753 1.00 15.00 C ATOM 330 C HIS A 498 3.613 6.875 6.177 1.00 15.00 C ATOM 331 O HIS A 498 4.744 7.259 6.464 1.00 15.00 O ATOM 332 CB HIS A 498 3.403 7.620 3.778 1.00 15.00 C ATOM 333 CG HIS A 498 3.455 7.192 2.338 1.00 15.00 C ATOM 334 ND1 HIS A 498 2.474 6.782 1.491 1.00 15.00 N flip ATOM 335 CD2 HIS A 498 4.626 7.147 1.607 1.00 15.00 C flip ATOM 336 CE1 HIS A 498 3.068 6.503 0.282 1.00 15.00 C flip ATOM 337 NE2 HIS A 498 4.364 6.731 0.381 1.00 15.00 N flip ATOM 0 H HIS A 498 1.255 6.444 4.308 1.00 15.00 H new ATOM 0 HA HIS A 498 4.033 5.695 4.476 1.00 15.00 H new ATOM 0 HB2 HIS A 498 2.552 8.285 3.922 1.00 15.00 H new ATOM 0 HB3 HIS A 498 4.300 8.194 4.012 1.00 15.00 H new ATOM 0 HD1 HIS A 498 1.482 6.697 1.711 1.00 15.00 H new ATOM 0 HD2 HIS A 498 5.605 7.411 1.980 1.00 15.00 H new ATOM 0 HE1 HIS A 498 2.557 6.154 -0.603 1.00 15.00 H new ATOM 346 N ASN A 499 2.629 6.822 7.068 1.00 15.00 N ATOM 347 CA ASN A 499 2.847 7.288 8.430 1.00 15.00 C ATOM 348 C ASN A 499 3.567 6.224 9.226 1.00 15.00 C ATOM 349 O ASN A 499 4.571 6.486 9.888 1.00 15.00 O ATOM 350 CB ASN A 499 1.512 7.570 9.127 1.00 15.00 C ATOM 351 CG ASN A 499 0.609 8.499 8.344 1.00 15.00 C ATOM 352 OD1 ASN A 499 0.693 9.721 8.459 1.00 15.00 O ATOM 353 ND2 ASN A 499 -0.278 7.918 7.546 1.00 15.00 N ATOM 0 H ASN A 499 1.691 6.469 6.877 1.00 15.00 H new ATOM 0 HA ASN A 499 3.439 8.202 8.380 1.00 15.00 H new ATOM 0 HB2 ASN A 499 0.992 6.627 9.295 1.00 15.00 H new ATOM 0 HB3 ASN A 499 1.707 8.006 10.107 1.00 15.00 H new ATOM 0 HD21 ASN A 499 -0.923 8.489 6.999 1.00 15.00 H new ATOM 0 HD22 ASN A 499 -0.315 6.901 7.479 1.00 15.00 H new ATOM 360 N THR A 500 3.030 5.020 9.169 1.00 15.00 N ATOM 361 CA THR A 500 3.668 3.879 9.779 1.00 15.00 C ATOM 362 C THR A 500 4.772 3.316 8.888 1.00 15.00 C ATOM 363 O THR A 500 5.688 2.649 9.370 1.00 15.00 O ATOM 364 CB THR A 500 2.636 2.804 10.141 1.00 15.00 C ATOM 365 OG1 THR A 500 1.316 3.355 10.050 1.00 15.00 O ATOM 366 CG2 THR A 500 2.861 2.339 11.562 1.00 15.00 C ATOM 0 H THR A 500 2.148 4.811 8.702 1.00 15.00 H new ATOM 0 HA THR A 500 4.138 4.214 10.704 1.00 15.00 H new ATOM 0 HB THR A 500 2.743 1.966 9.452 1.00 15.00 H new ATOM 0 HG1 THR A 500 0.828 2.917 9.322 1.00 15.00 H new ATOM 0 HG21 THR A 500 2.126 1.575 11.816 1.00 15.00 H new ATOM 0 HG22 THR A 500 3.864 1.922 11.654 1.00 15.00 H new ATOM 0 HG23 THR A 500 2.756 3.184 12.242 1.00 15.00 H new ATOM 374 N LYS A 501 4.662 3.601 7.581 1.00 15.00 N ATOM 375 CA LYS A 501 5.610 3.124 6.563 1.00 15.00 C ATOM 376 C LYS A 501 5.413 1.635 6.296 1.00 15.00 C ATOM 377 O LYS A 501 6.374 0.890 6.113 1.00 15.00 O ATOM 378 CB LYS A 501 7.064 3.393 6.976 1.00 15.00 C ATOM 379 CG LYS A 501 7.375 4.859 7.230 1.00 15.00 C ATOM 380 CD LYS A 501 8.840 5.064 7.589 1.00 15.00 C ATOM 381 CE LYS A 501 9.247 4.240 8.804 1.00 15.00 C ATOM 382 NZ LYS A 501 8.445 4.579 10.011 1.00 15.00 N1+ ATOM 0 H LYS A 501 3.908 4.172 7.199 1.00 15.00 H new ATOM 0 HA LYS A 501 5.408 3.679 5.647 1.00 15.00 H new ATOM 0 HB2 LYS A 501 7.285 2.824 7.879 1.00 15.00 H new ATOM 0 HB3 LYS A 501 7.727 3.022 6.195 1.00 15.00 H new ATOM 0 HG2 LYS A 501 7.132 5.443 6.342 1.00 15.00 H new ATOM 0 HG3 LYS A 501 6.746 5.231 8.039 1.00 15.00 H new ATOM 0 HD2 LYS A 501 9.464 4.790 6.739 1.00 15.00 H new ATOM 0 HD3 LYS A 501 9.020 6.120 7.789 1.00 15.00 H new ATOM 0 HE2 LYS A 501 9.129 3.180 8.578 1.00 15.00 H new ATOM 0 HE3 LYS A 501 10.304 4.405 9.015 1.00 15.00 H new ATOM 0 HZ1 LYS A 501 8.834 4.082 10.837 1.00 15.00 H new ATOM 0 HZ2 LYS A 501 8.482 5.605 10.175 1.00 15.00 H new ATOM 0 HZ3 LYS A 501 7.458 4.287 9.865 1.00 15.00 H new ATOM 396 N THR A 502 4.160 1.215 6.224 1.00 15.00 N ATOM 397 CA THR A 502 3.840 -0.191 6.043 1.00 15.00 C ATOM 398 C THR A 502 2.977 -0.414 4.806 1.00 15.00 C ATOM 399 O THR A 502 2.211 0.460 4.394 1.00 15.00 O ATOM 400 CB THR A 502 3.132 -0.774 7.287 1.00 15.00 C ATOM 401 OG1 THR A 502 2.903 -2.178 7.127 1.00 15.00 O ATOM 402 CG2 THR A 502 1.812 -0.068 7.555 1.00 15.00 C ATOM 0 H THR A 502 3.348 1.829 6.288 1.00 15.00 H new ATOM 0 HA THR A 502 4.786 -0.714 5.904 1.00 15.00 H new ATOM 0 HB THR A 502 3.790 -0.613 8.141 1.00 15.00 H new ATOM 0 HG1 THR A 502 2.456 -2.530 7.925 1.00 15.00 H new ATOM 0 HG21 THR A 502 1.340 -0.502 8.436 1.00 15.00 H new ATOM 0 HG22 THR A 502 1.995 0.993 7.727 1.00 15.00 H new ATOM 0 HG23 THR A 502 1.154 -0.188 6.694 1.00 15.00 H new ATOM 410 N THR A 503 3.131 -1.583 4.207 1.00 15.00 N ATOM 411 CA THR A 503 2.354 -1.963 3.038 1.00 15.00 C ATOM 412 C THR A 503 1.258 -2.939 3.455 1.00 15.00 C ATOM 413 O THR A 503 1.533 -3.974 4.061 1.00 15.00 O ATOM 414 CB THR A 503 3.254 -2.606 1.965 1.00 15.00 C ATOM 415 OG1 THR A 503 4.482 -1.876 1.873 1.00 15.00 O ATOM 416 CG2 THR A 503 2.572 -2.605 0.612 1.00 15.00 C ATOM 0 H THR A 503 3.795 -2.293 4.515 1.00 15.00 H new ATOM 0 HA THR A 503 1.904 -1.068 2.609 1.00 15.00 H new ATOM 0 HB THR A 503 3.450 -3.638 2.255 1.00 15.00 H new ATOM 0 HG1 THR A 503 5.056 -2.285 1.192 1.00 15.00 H new ATOM 0 HG21 THR A 503 3.229 -3.064 -0.127 1.00 15.00 H new ATOM 0 HG22 THR A 503 1.642 -3.171 0.673 1.00 15.00 H new ATOM 0 HG23 THR A 503 2.354 -1.579 0.315 1.00 15.00 H new ATOM 424 N THR A 504 0.017 -2.601 3.152 1.00 15.00 N ATOM 425 CA THR A 504 -1.114 -3.363 3.651 1.00 15.00 C ATOM 426 C THR A 504 -1.893 -4.030 2.514 1.00 15.00 C ATOM 427 O THR A 504 -2.281 -3.370 1.547 1.00 15.00 O ATOM 428 CB THR A 504 -2.058 -2.435 4.442 1.00 15.00 C ATOM 429 OG1 THR A 504 -1.284 -1.511 5.220 1.00 15.00 O ATOM 430 CG2 THR A 504 -2.964 -3.227 5.371 1.00 15.00 C ATOM 0 H THR A 504 -0.233 -1.806 2.564 1.00 15.00 H new ATOM 0 HA THR A 504 -0.726 -4.147 4.301 1.00 15.00 H new ATOM 0 HB THR A 504 -2.680 -1.899 3.725 1.00 15.00 H new ATOM 0 HG1 THR A 504 -0.945 -0.798 4.639 1.00 15.00 H new ATOM 0 HG21 THR A 504 -3.616 -2.543 5.913 1.00 15.00 H new ATOM 0 HG22 THR A 504 -3.570 -3.919 4.786 1.00 15.00 H new ATOM 0 HG23 THR A 504 -2.356 -3.788 6.081 1.00 15.00 H new ATOM 438 N TRP A 505 -2.095 -5.345 2.624 1.00 15.00 N ATOM 439 CA TRP A 505 -2.948 -6.075 1.686 1.00 15.00 C ATOM 440 C TRP A 505 -4.404 -5.997 2.128 1.00 15.00 C ATOM 441 O TRP A 505 -5.324 -6.175 1.329 1.00 15.00 O ATOM 442 CB TRP A 505 -2.540 -7.551 1.584 1.00 15.00 C ATOM 443 CG TRP A 505 -1.201 -7.787 0.954 1.00 15.00 C ATOM 444 CD1 TRP A 505 -0.172 -8.520 1.472 1.00 15.00 C ATOM 445 CD2 TRP A 505 -0.746 -7.295 -0.312 1.00 15.00 C ATOM 446 NE1 TRP A 505 0.889 -8.520 0.603 1.00 15.00 N ATOM 447 CE2 TRP A 505 0.564 -7.771 -0.495 1.00 15.00 C ATOM 448 CE3 TRP A 505 -1.321 -6.499 -1.308 1.00 15.00 C ATOM 449 CZ2 TRP A 505 1.309 -7.479 -1.633 1.00 15.00 C ATOM 450 CZ3 TRP A 505 -0.579 -6.210 -2.436 1.00 15.00 C ATOM 451 CH2 TRP A 505 0.724 -6.698 -2.590 1.00 15.00 C ATOM 0 H TRP A 505 -1.679 -5.925 3.353 1.00 15.00 H new ATOM 0 HA TRP A 505 -2.827 -5.609 0.708 1.00 15.00 H new ATOM 0 HB2 TRP A 505 -2.537 -7.983 2.585 1.00 15.00 H new ATOM 0 HB3 TRP A 505 -3.297 -8.084 1.008 1.00 15.00 H new ATOM 0 HD1 TRP A 505 -0.191 -9.026 2.426 1.00 15.00 H new ATOM 0 HE1 TRP A 505 1.776 -9.000 0.751 1.00 15.00 H new ATOM 0 HE3 TRP A 505 -2.325 -6.118 -1.197 1.00 15.00 H new ATOM 0 HZ2 TRP A 505 2.314 -7.856 -1.756 1.00 15.00 H new ATOM 0 HZ3 TRP A 505 -1.011 -5.597 -3.213 1.00 15.00 H new ATOM 0 HH2 TRP A 505 1.279 -6.452 -3.484 1.00 15.00 H new ATOM 462 N GLU A 506 -4.595 -5.763 3.418 1.00 15.00 N ATOM 463 CA GLU A 506 -5.925 -5.716 4.001 1.00 15.00 C ATOM 464 C GLU A 506 -6.519 -4.344 3.866 1.00 15.00 C ATOM 465 O GLU A 506 -5.861 -3.332 4.109 1.00 15.00 O ATOM 466 CB GLU A 506 -5.882 -6.132 5.474 1.00 15.00 C ATOM 467 CG GLU A 506 -5.318 -7.524 5.701 1.00 15.00 C ATOM 468 CD GLU A 506 -6.112 -8.595 4.983 1.00 15.00 C ATOM 469 OE1 GLU A 506 -7.267 -8.851 5.386 1.00 15.00 O1- ATOM 470 OE2 GLU A 506 -5.587 -9.181 4.019 1.00 15.00 O ATOM 0 H GLU A 506 -3.839 -5.602 4.084 1.00 15.00 H new ATOM 0 HA GLU A 506 -6.557 -6.419 3.458 1.00 15.00 H new ATOM 0 HB2 GLU A 506 -5.280 -5.411 6.028 1.00 15.00 H new ATOM 0 HB3 GLU A 506 -6.891 -6.087 5.884 1.00 15.00 H new ATOM 0 HG2 GLU A 506 -4.283 -7.553 5.360 1.00 15.00 H new ATOM 0 HG3 GLU A 506 -5.308 -7.739 6.770 1.00 15.00 H new ATOM 477 N ASP A 507 -7.780 -4.324 3.488 1.00 15.00 N ATOM 478 CA ASP A 507 -8.465 -3.082 3.278 1.00 15.00 C ATOM 479 C ASP A 507 -8.794 -2.423 4.614 1.00 15.00 C ATOM 480 O ASP A 507 -9.447 -3.020 5.473 1.00 15.00 O ATOM 481 CB ASP A 507 -9.731 -3.292 2.439 1.00 15.00 C ATOM 482 CG ASP A 507 -10.693 -4.291 3.056 1.00 15.00 C ATOM 483 OD1 ASP A 507 -10.467 -5.509 2.912 1.00 15.00 O1- ATOM 484 OD2 ASP A 507 -11.683 -3.868 3.686 1.00 15.00 O ATOM 0 H ASP A 507 -8.345 -5.157 3.322 1.00 15.00 H new ATOM 0 HA ASP A 507 -7.806 -2.414 2.723 1.00 15.00 H new ATOM 0 HB2 ASP A 507 -10.240 -2.336 2.313 1.00 15.00 H new ATOM 0 HB3 ASP A 507 -9.448 -3.636 1.444 1.00 15.00 H new ATOM 489 N PRO A 508 -8.319 -1.184 4.819 1.00 15.00 N ATOM 490 CA PRO A 508 -8.529 -0.457 6.073 1.00 15.00 C ATOM 491 C PRO A 508 -9.953 0.078 6.211 1.00 15.00 C ATOM 492 O PRO A 508 -10.351 0.536 7.281 1.00 15.00 O ATOM 493 CB PRO A 508 -7.530 0.696 5.984 1.00 15.00 C ATOM 494 CG PRO A 508 -7.363 0.936 4.522 1.00 15.00 C ATOM 495 CD PRO A 508 -7.516 -0.406 3.855 1.00 15.00 C ATOM 0 HA PRO A 508 -8.386 -1.099 6.942 1.00 15.00 H new ATOM 0 HB2 PRO A 508 -7.904 1.585 6.492 1.00 15.00 H new ATOM 0 HB3 PRO A 508 -6.582 0.436 6.454 1.00 15.00 H new ATOM 0 HG2 PRO A 508 -8.110 1.640 4.155 1.00 15.00 H new ATOM 0 HG3 PRO A 508 -6.385 1.368 4.308 1.00 15.00 H new ATOM 0 HD2 PRO A 508 -8.019 -0.320 2.892 1.00 15.00 H new ATOM 0 HD3 PRO A 508 -6.549 -0.874 3.669 1.00 15.00 H new ATOM 503 N ARG A 509 -10.690 0.056 5.106 1.00 15.00 N ATOM 504 CA ARG A 509 -12.085 0.481 5.083 1.00 15.00 C ATOM 505 C ARG A 509 -12.725 0.098 3.754 1.00 15.00 C ATOM 506 O ARG A 509 -12.310 0.640 2.709 1.00 15.00 O ATOM 507 CB ARG A 509 -12.243 1.992 5.341 1.00 15.00 C ATOM 508 CG ARG A 509 -11.330 2.886 4.513 1.00 15.00 C ATOM 509 CD ARG A 509 -10.110 3.323 5.309 1.00 15.00 C ATOM 510 NE ARG A 509 -10.477 4.134 6.471 1.00 15.00 N ATOM 511 CZ ARG A 509 -9.692 4.336 7.530 1.00 15.00 C ATOM 512 NH1 ARG A 509 -8.502 3.748 7.606 1.00 15.00 N1+ ATOM 513 NH2 ARG A 509 -10.108 5.120 8.515 1.00 15.00 N ATOM 0 H ARG A 509 -10.338 -0.257 4.201 1.00 15.00 H new ATOM 0 HA ARG A 509 -12.597 -0.035 5.895 1.00 15.00 H new ATOM 0 HB2 ARG A 509 -13.278 2.273 5.143 1.00 15.00 H new ATOM 0 HB3 ARG A 509 -12.056 2.186 6.397 1.00 15.00 H new ATOM 0 HG2 ARG A 509 -11.010 2.353 3.618 1.00 15.00 H new ATOM 0 HG3 ARG A 509 -11.883 3.764 4.180 1.00 15.00 H new ATOM 0 HD2 ARG A 509 -9.559 2.443 5.640 1.00 15.00 H new ATOM 0 HD3 ARG A 509 -9.442 3.894 4.664 1.00 15.00 H new ATOM 0 HE ARG A 509 -11.397 4.575 6.471 1.00 15.00 H new ATOM 0 HH11 ARG A 509 -8.185 3.139 6.852 1.00 15.00 H new ATOM 0 HH12 ARG A 509 -7.906 3.906 8.418 1.00 15.00 H new ATOM 0 HH21 ARG A 509 -11.024 5.565 8.460 1.00 15.00 H new ATOM 0 HH22 ARG A 509 -9.512 5.278 9.327 1.00 15.00 H new TER 527 ARG A 509 ATOM 528 N ARG B 925 -1.272 -18.147 -0.277 1.00 15.00 N ATOM 529 CA ARG B 925 -0.516 -17.344 0.707 1.00 15.00 C ATOM 530 C ARG B 925 -0.319 -15.919 0.204 1.00 15.00 C ATOM 531 O ARG B 925 0.058 -15.705 -0.948 1.00 15.00 O ATOM 532 CB ARG B 925 0.850 -17.983 0.998 1.00 15.00 C ATOM 533 CG ARG B 925 1.761 -18.107 -0.217 1.00 15.00 C ATOM 534 CD ARG B 925 3.205 -18.372 0.191 1.00 15.00 C ATOM 535 NE ARG B 925 3.749 -17.277 0.999 1.00 15.00 N ATOM 536 CZ ARG B 925 5.050 -17.030 1.167 1.00 15.00 C ATOM 537 NH1 ARG B 925 5.970 -17.805 0.608 1.00 15.00 N1+ ATOM 538 NH2 ARG B 925 5.427 -15.997 1.908 1.00 15.00 N ATOM 0 HA ARG B 925 -1.096 -17.316 1.629 1.00 15.00 H new ATOM 0 HB2 ARG B 925 1.359 -17.392 1.759 1.00 15.00 H new ATOM 0 HB3 ARG B 925 0.690 -18.975 1.419 1.00 15.00 H new ATOM 0 HG2 ARG B 925 1.408 -18.916 -0.856 1.00 15.00 H new ATOM 0 HG3 ARG B 925 1.711 -17.191 -0.806 1.00 15.00 H new ATOM 0 HD2 ARG B 925 3.259 -19.303 0.756 1.00 15.00 H new ATOM 0 HD3 ARG B 925 3.817 -18.505 -0.701 1.00 15.00 H new ATOM 0 HE ARG B 925 3.086 -16.659 1.467 1.00 15.00 H new ATOM 0 HH11 ARG B 925 5.687 -18.604 0.040 1.00 15.00 H new ATOM 0 HH12 ARG B 925 6.960 -17.602 0.746 1.00 15.00 H new ATOM 0 HH21 ARG B 925 4.725 -15.399 2.344 1.00 15.00 H new ATOM 0 HH22 ARG B 925 6.419 -15.800 2.042 1.00 15.00 H new ATOM 554 N LEU B 926 -0.562 -14.949 1.070 1.00 15.00 N ATOM 555 CA LEU B 926 -0.306 -13.556 0.733 1.00 15.00 C ATOM 556 C LEU B 926 1.037 -13.134 1.311 1.00 15.00 C ATOM 557 O LEU B 926 1.243 -13.187 2.525 1.00 15.00 O ATOM 558 CB LEU B 926 -1.416 -12.637 1.267 1.00 15.00 C ATOM 559 CG LEU B 926 -2.781 -12.741 0.566 1.00 15.00 C ATOM 560 CD1 LEU B 926 -2.623 -12.634 -0.945 1.00 15.00 C ATOM 561 CD2 LEU B 926 -3.500 -14.030 0.943 1.00 15.00 C ATOM 0 H LEU B 926 -0.935 -15.098 2.008 1.00 15.00 H new ATOM 0 HA LEU B 926 -0.288 -13.464 -0.353 1.00 15.00 H new ATOM 0 HB2 LEU B 926 -1.558 -12.851 2.326 1.00 15.00 H new ATOM 0 HB3 LEU B 926 -1.071 -11.606 1.194 1.00 15.00 H new ATOM 0 HG LEU B 926 -3.393 -11.906 0.907 1.00 15.00 H new ATOM 0 HD11 LEU B 926 -3.601 -12.710 -1.419 1.00 15.00 H new ATOM 0 HD12 LEU B 926 -2.172 -11.674 -1.197 1.00 15.00 H new ATOM 0 HD13 LEU B 926 -1.983 -13.441 -1.302 1.00 15.00 H new ATOM 0 HD21 LEU B 926 -4.461 -14.073 0.431 1.00 15.00 H new ATOM 0 HD22 LEU B 926 -2.893 -14.885 0.647 1.00 15.00 H new ATOM 0 HD23 LEU B 926 -3.661 -14.055 2.021 1.00 15.00 H new ATOM 573 N ASP B 927 1.950 -12.726 0.447 1.00 15.00 N ATOM 574 CA ASP B 927 3.282 -12.325 0.883 1.00 15.00 C ATOM 575 C ASP B 927 3.441 -10.815 0.784 1.00 15.00 C ATOM 576 O ASP B 927 3.078 -10.202 -0.221 1.00 15.00 O ATOM 577 CB ASP B 927 4.369 -13.041 0.064 1.00 15.00 C ATOM 578 CG ASP B 927 4.381 -12.654 -1.404 1.00 15.00 C ATOM 579 OD1 ASP B 927 3.470 -13.086 -2.146 1.00 15.00 O ATOM 580 OD2 ASP B 927 5.318 -11.942 -1.829 1.00 15.00 O1- ATOM 0 H ASP B 927 1.797 -12.663 -0.559 1.00 15.00 H new ATOM 0 HA ASP B 927 3.401 -12.618 1.926 1.00 15.00 H new ATOM 0 HB2 ASP B 927 5.344 -12.818 0.497 1.00 15.00 H new ATOM 0 HB3 ASP B 927 4.223 -14.118 0.146 1.00 15.00 H new ATOM 585 N LEU B 928 3.966 -10.214 1.839 1.00 15.00 N ATOM 586 CA LEU B 928 4.153 -8.775 1.876 1.00 15.00 C ATOM 587 C LEU B 928 5.634 -8.451 1.703 1.00 15.00 C ATOM 588 O LEU B 928 6.468 -8.875 2.506 1.00 15.00 O ATOM 589 CB LEU B 928 3.612 -8.226 3.211 1.00 15.00 C ATOM 590 CG LEU B 928 3.406 -6.704 3.304 1.00 15.00 C ATOM 591 CD1 LEU B 928 4.722 -5.970 3.508 1.00 15.00 C ATOM 592 CD2 LEU B 928 2.698 -6.182 2.063 1.00 15.00 C ATOM 0 H LEU B 928 4.270 -10.702 2.682 1.00 15.00 H new ATOM 0 HA LEU B 928 3.604 -8.302 1.062 1.00 15.00 H new ATOM 0 HB2 LEU B 928 2.657 -8.711 3.416 1.00 15.00 H new ATOM 0 HB3 LEU B 928 4.298 -8.525 4.004 1.00 15.00 H new ATOM 0 HG LEU B 928 2.779 -6.512 4.175 1.00 15.00 H new ATOM 0 HD11 LEU B 928 4.535 -4.898 3.569 1.00 15.00 H new ATOM 0 HD12 LEU B 928 5.189 -6.310 4.433 1.00 15.00 H new ATOM 0 HD13 LEU B 928 5.387 -6.175 2.669 1.00 15.00 H new ATOM 0 HD21 LEU B 928 2.562 -5.104 2.148 1.00 15.00 H new ATOM 0 HD22 LEU B 928 3.299 -6.403 1.181 1.00 15.00 H new ATOM 0 HD23 LEU B 928 1.725 -6.664 1.969 1.00 15.00 H new ATOM 604 N PRO B 929 5.981 -7.700 0.649 1.00 15.00 N ATOM 605 CA PRO B 929 7.359 -7.293 0.387 1.00 15.00 C ATOM 606 C PRO B 929 7.791 -6.134 1.281 1.00 15.00 C ATOM 607 O PRO B 929 7.041 -5.173 1.456 1.00 15.00 O ATOM 608 CB PRO B 929 7.338 -6.842 -1.085 1.00 15.00 C ATOM 609 CG PRO B 929 5.961 -7.136 -1.593 1.00 15.00 C ATOM 610 CD PRO B 929 5.071 -7.201 -0.387 1.00 15.00 C ATOM 0 HA PRO B 929 8.063 -8.101 0.586 1.00 15.00 H new ATOM 0 HB2 PRO B 929 7.565 -5.779 -1.170 1.00 15.00 H new ATOM 0 HB3 PRO B 929 8.090 -7.376 -1.666 1.00 15.00 H new ATOM 0 HG2 PRO B 929 5.627 -6.360 -2.281 1.00 15.00 H new ATOM 0 HG3 PRO B 929 5.942 -8.078 -2.141 1.00 15.00 H new ATOM 0 HD2 PRO B 929 4.661 -6.224 -0.131 1.00 15.00 H new ATOM 0 HD3 PRO B 929 4.225 -7.871 -0.542 1.00 15.00 H new ATOM 618 N PRO B 930 9.002 -6.218 1.861 1.00 15.00 N ATOM 619 CA PRO B 930 9.571 -5.131 2.666 1.00 15.00 C ATOM 620 C PRO B 930 9.476 -3.790 1.943 1.00 15.00 C ATOM 621 O PRO B 930 9.990 -3.637 0.832 1.00 15.00 O ATOM 622 CB PRO B 930 11.029 -5.550 2.845 1.00 15.00 C ATOM 623 CG PRO B 930 11.004 -7.038 2.757 1.00 15.00 C ATOM 624 CD PRO B 930 9.909 -7.376 1.780 1.00 15.00 C ATOM 0 HA PRO B 930 9.045 -4.989 3.610 1.00 15.00 H new ATOM 0 HB2 PRO B 930 11.664 -5.117 2.072 1.00 15.00 H new ATOM 0 HB3 PRO B 930 11.423 -5.216 3.805 1.00 15.00 H new ATOM 0 HG2 PRO B 930 11.964 -7.425 2.416 1.00 15.00 H new ATOM 0 HG3 PRO B 930 10.808 -7.484 3.732 1.00 15.00 H new ATOM 0 HD2 PRO B 930 10.299 -7.510 0.771 1.00 15.00 H new ATOM 0 HD3 PRO B 930 9.402 -8.302 2.051 1.00 15.00 H new ATOM 632 N TYR B 931 8.814 -2.833 2.580 1.00 15.00 N ATOM 633 CA TYR B 931 8.455 -1.580 1.930 1.00 15.00 C ATOM 634 C TYR B 931 9.676 -0.768 1.503 1.00 15.00 C ATOM 635 O TYR B 931 10.516 -0.387 2.322 1.00 15.00 O ATOM 636 CB TYR B 931 7.571 -0.758 2.882 1.00 15.00 C ATOM 637 CG TYR B 931 7.465 0.717 2.541 1.00 15.00 C ATOM 638 CD1 TYR B 931 6.777 1.151 1.414 1.00 15.00 C ATOM 639 CD2 TYR B 931 8.054 1.675 3.358 1.00 15.00 C ATOM 640 CE1 TYR B 931 6.683 2.497 1.112 1.00 15.00 C ATOM 641 CE2 TYR B 931 7.961 3.021 3.061 1.00 15.00 C ATOM 642 CZ TYR B 931 7.275 3.427 1.938 1.00 15.00 C ATOM 643 OH TYR B 931 7.181 4.767 1.641 1.00 15.00 O ATOM 0 H TYR B 931 8.513 -2.902 3.552 1.00 15.00 H new ATOM 0 HA TYR B 931 7.908 -1.819 1.018 1.00 15.00 H new ATOM 0 HB2 TYR B 931 6.569 -1.188 2.887 1.00 15.00 H new ATOM 0 HB3 TYR B 931 7.964 -0.855 3.894 1.00 15.00 H new ATOM 0 HD1 TYR B 931 6.309 0.426 0.765 1.00 15.00 H new ATOM 0 HD2 TYR B 931 8.593 1.362 4.240 1.00 15.00 H new ATOM 0 HE1 TYR B 931 6.147 2.818 0.231 1.00 15.00 H new ATOM 0 HE2 TYR B 931 8.424 3.752 3.707 1.00 15.00 H new ATOM 0 HH TYR B 931 7.434 5.295 2.427 1.00 15.00 H new ATOM 653 N GLU B 932 9.765 -0.534 0.201 1.00 15.00 N ATOM 654 CA GLU B 932 10.649 0.473 -0.362 1.00 15.00 C ATOM 655 C GLU B 932 9.776 1.603 -0.882 1.00 15.00 C ATOM 656 O GLU B 932 8.685 1.343 -1.391 1.00 15.00 O ATOM 657 CB GLU B 932 11.492 -0.112 -1.500 1.00 15.00 C ATOM 658 CG GLU B 932 12.305 -1.334 -1.101 1.00 15.00 C ATOM 659 CD GLU B 932 13.313 -1.730 -2.160 1.00 15.00 C ATOM 660 OE1 GLU B 932 12.901 -2.119 -3.271 1.00 15.00 O ATOM 661 OE2 GLU B 932 14.530 -1.654 -1.883 1.00 15.00 O1- ATOM 0 H GLU B 932 9.222 -1.042 -0.497 1.00 15.00 H new ATOM 0 HA GLU B 932 11.340 0.835 0.400 1.00 15.00 H new ATOM 0 HB2 GLU B 932 10.833 -0.380 -2.326 1.00 15.00 H new ATOM 0 HB3 GLU B 932 12.169 0.658 -1.870 1.00 15.00 H new ATOM 0 HG2 GLU B 932 12.826 -1.130 -0.166 1.00 15.00 H new ATOM 0 HG3 GLU B 932 11.631 -2.170 -0.915 1.00 15.00 H new ATOM 668 N THR B 933 10.222 2.842 -0.782 1.00 15.00 N ATOM 669 CA THR B 933 9.385 3.941 -1.226 1.00 15.00 C ATOM 670 C THR B 933 9.384 4.046 -2.748 1.00 15.00 C ATOM 671 O THR B 933 10.425 4.232 -3.383 1.00 15.00 O ATOM 672 CB THR B 933 9.802 5.294 -0.620 1.00 15.00 C ATOM 673 OG1 THR B 933 10.030 5.153 0.791 1.00 15.00 O ATOM 674 CG2 THR B 933 8.708 6.334 -0.859 1.00 15.00 C ATOM 0 H THR B 933 11.133 3.108 -0.408 1.00 15.00 H new ATOM 0 HA THR B 933 8.379 3.715 -0.872 1.00 15.00 H new ATOM 0 HB THR B 933 10.723 5.623 -1.101 1.00 15.00 H new ATOM 0 HG1 THR B 933 9.183 4.951 1.241 1.00 15.00 H new ATOM 0 HG21 THR B 933 9.012 7.287 -0.427 1.00 15.00 H new ATOM 0 HG22 THR B 933 8.549 6.455 -1.931 1.00 15.00 H new ATOM 0 HG23 THR B 933 7.782 6.002 -0.390 1.00 15.00 H new ATOM 682 N PHE B 934 8.203 3.912 -3.313 1.00 15.00 N ATOM 683 CA PHE B 934 7.984 4.096 -4.737 1.00 15.00 C ATOM 684 C PHE B 934 7.764 5.593 -5.011 1.00 15.00 C ATOM 685 O PHE B 934 7.885 6.402 -4.090 1.00 15.00 O ATOM 686 CB PHE B 934 6.795 3.243 -5.210 1.00 15.00 C ATOM 687 CG PHE B 934 5.477 3.808 -4.801 1.00 15.00 C ATOM 688 CD1 PHE B 934 4.955 3.581 -3.538 1.00 15.00 C ATOM 689 CD2 PHE B 934 4.783 4.613 -5.676 1.00 15.00 C ATOM 690 CE1 PHE B 934 3.759 4.152 -3.170 1.00 15.00 C ATOM 691 CE2 PHE B 934 3.599 5.194 -5.313 1.00 15.00 C ATOM 692 CZ PHE B 934 3.089 4.966 -4.061 1.00 15.00 C ATOM 0 H PHE B 934 7.359 3.670 -2.795 1.00 15.00 H new ATOM 0 HA PHE B 934 8.856 3.763 -5.300 1.00 15.00 H new ATOM 0 HB2 PHE B 934 6.826 3.156 -6.296 1.00 15.00 H new ATOM 0 HB3 PHE B 934 6.894 2.235 -4.806 1.00 15.00 H new ATOM 0 HD1 PHE B 934 5.489 2.953 -2.840 1.00 15.00 H new ATOM 0 HD2 PHE B 934 5.180 4.789 -6.665 1.00 15.00 H new ATOM 0 HE1 PHE B 934 3.347 3.965 -2.190 1.00 15.00 H new ATOM 0 HE2 PHE B 934 3.069 5.828 -6.008 1.00 15.00 H new ATOM 0 HZ PHE B 934 2.157 5.426 -3.770 1.00 15.00 H new ATOM 702 N GLU B 935 7.526 5.958 -6.276 1.00 15.00 N ATOM 703 CA GLU B 935 7.334 7.361 -6.691 1.00 15.00 C ATOM 704 C GLU B 935 6.331 8.141 -5.833 1.00 15.00 C ATOM 705 O GLU B 935 5.720 7.625 -4.897 1.00 15.00 O ATOM 706 CB GLU B 935 6.869 7.429 -8.149 1.00 15.00 C ATOM 707 CG GLU B 935 5.592 6.650 -8.436 1.00 15.00 C ATOM 708 CD GLU B 935 5.882 5.270 -8.990 1.00 15.00 C ATOM 709 OE1 GLU B 935 6.468 4.436 -8.272 1.00 15.00 O1- ATOM 710 OE2 GLU B 935 5.547 5.020 -10.168 1.00 15.00 O ATOM 0 H GLU B 935 7.460 5.291 -7.045 1.00 15.00 H new ATOM 0 HA GLU B 935 8.309 7.830 -6.560 1.00 15.00 H new ATOM 0 HB2 GLU B 935 6.713 8.473 -8.420 1.00 15.00 H new ATOM 0 HB3 GLU B 935 7.664 7.049 -8.790 1.00 15.00 H new ATOM 0 HG2 GLU B 935 5.010 6.558 -7.519 1.00 15.00 H new ATOM 0 HG3 GLU B 935 4.981 7.205 -9.147 1.00 15.00 H new ATOM 717 N ASP B 936 6.183 9.406 -6.202 1.00 15.00 N ATOM 718 CA ASP B 936 5.318 10.363 -5.502 1.00 15.00 C ATOM 719 C ASP B 936 3.920 9.805 -5.244 1.00 15.00 C ATOM 720 O ASP B 936 3.365 9.075 -6.065 1.00 15.00 O ATOM 721 CB ASP B 936 5.195 11.651 -6.318 1.00 15.00 C ATOM 722 CG ASP B 936 6.524 12.343 -6.538 1.00 15.00 C ATOM 723 OD1 ASP B 936 6.931 13.152 -5.677 1.00 15.00 O ATOM 724 OD2 ASP B 936 7.166 12.090 -7.577 1.00 15.00 O1- ATOM 0 H ASP B 936 6.664 9.808 -7.006 1.00 15.00 H new ATOM 0 HA ASP B 936 5.784 10.564 -4.537 1.00 15.00 H new ATOM 0 HB2 ASP B 936 4.748 11.420 -7.285 1.00 15.00 H new ATOM 0 HB3 ASP B 936 4.516 12.334 -5.808 1.00 15.00 H new ATOM 729 N LEU B 937 3.354 10.200 -4.105 1.00 15.00 N ATOM 730 CA LEU B 937 2.028 9.754 -3.682 1.00 15.00 C ATOM 731 C LEU B 937 0.961 10.250 -4.660 1.00 15.00 C ATOM 732 O LEU B 937 0.557 11.414 -4.624 1.00 15.00 O ATOM 733 CB LEU B 937 1.752 10.271 -2.256 1.00 15.00 C ATOM 734 CG LEU B 937 0.572 9.632 -1.502 1.00 15.00 C ATOM 735 CD1 LEU B 937 0.693 9.905 -0.011 1.00 15.00 C ATOM 736 CD2 LEU B 937 -0.766 10.158 -2.011 1.00 15.00 C ATOM 0 H LEU B 937 3.803 10.839 -3.449 1.00 15.00 H new ATOM 0 HA LEU B 937 1.993 8.665 -3.678 1.00 15.00 H new ATOM 0 HB2 LEU B 937 2.654 10.125 -1.661 1.00 15.00 H new ATOM 0 HB3 LEU B 937 1.577 11.345 -2.312 1.00 15.00 H new ATOM 0 HG LEU B 937 0.608 8.557 -1.681 1.00 15.00 H new ATOM 0 HD11 LEU B 937 -0.147 9.448 0.512 1.00 15.00 H new ATOM 0 HD12 LEU B 937 1.626 9.482 0.362 1.00 15.00 H new ATOM 0 HD13 LEU B 937 0.687 10.981 0.164 1.00 15.00 H new ATOM 0 HD21 LEU B 937 -1.577 9.686 -1.457 1.00 15.00 H new ATOM 0 HD22 LEU B 937 -0.810 11.238 -1.869 1.00 15.00 H new ATOM 0 HD23 LEU B 937 -0.868 9.927 -3.071 1.00 15.00 H new HETATM 748 N NH2 B 938 0.514 9.366 -5.539 1.00 15.00 N TER 751 NH2 B 938