USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=8 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: A 500 THR OG1 : rot -92:sc= 2.21 USER MOD Set 1.2: A 502 THR OG1 : rot -33:sc= 1.16 USER MOD Single : A 485 MET CE :methyl -134:sc= -2.97! (180deg=-5.9!) USER MOD Single : A 490 ASN : amide:sc= -1.64! C(o=-1.6!,f=-8.7!) USER MOD Single : A 498 HIS :FLIP no HE2:sc= -3.26! F(o=-3.9,f=-3.3!) USER MOD Single : A 499 ASN : amide:sc= 1.18 K(o=1.2,f=-0.47) USER MOD Single : A 501 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 503 THR OG1 : rot 172:sc= 1.24 USER MOD Single : A 504 THR OG1 : rot 180:sc= 0.198 USER MOD Single : B 931 TYR OH : rot 180:sc= -0.105 USER MOD Single : B 933 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 478 -12.912 6.557 1.737 1.00 15.00 N ATOM 2 CA PHE A 478 -12.026 6.414 0.558 1.00 15.00 C ATOM 3 C PHE A 478 -10.599 6.110 1.014 1.00 15.00 C ATOM 4 O PHE A 478 -10.387 5.242 1.857 1.00 15.00 O ATOM 5 CB PHE A 478 -12.049 7.690 -0.300 1.00 15.00 C ATOM 6 CG PHE A 478 -13.425 8.141 -0.703 1.00 15.00 C ATOM 7 CD1 PHE A 478 -14.087 7.527 -1.755 1.00 15.00 C ATOM 8 CD2 PHE A 478 -14.050 9.188 -0.044 1.00 15.00 C ATOM 9 CE1 PHE A 478 -15.347 7.946 -2.139 1.00 15.00 C ATOM 10 CE2 PHE A 478 -15.311 9.610 -0.424 1.00 15.00 C ATOM 11 CZ PHE A 478 -15.958 8.988 -1.473 1.00 15.00 C ATOM 0 HA PHE A 478 -12.390 5.587 -0.051 1.00 15.00 H new ATOM 0 HB2 PHE A 478 -11.563 8.494 0.253 1.00 15.00 H new ATOM 0 HB3 PHE A 478 -11.458 7.519 -1.200 1.00 15.00 H new ATOM 0 HD1 PHE A 478 -13.613 6.712 -2.281 1.00 15.00 H new ATOM 0 HD2 PHE A 478 -13.547 9.680 0.775 1.00 15.00 H new ATOM 0 HE1 PHE A 478 -15.852 7.458 -2.959 1.00 15.00 H new ATOM 0 HE2 PHE A 478 -15.789 10.425 0.099 1.00 15.00 H new ATOM 0 HZ PHE A 478 -16.942 9.317 -1.772 1.00 15.00 H new ATOM 21 N LEU A 479 -9.622 6.821 0.462 1.00 15.00 N ATOM 22 CA LEU A 479 -8.228 6.577 0.782 1.00 15.00 C ATOM 23 C LEU A 479 -7.669 7.749 1.582 1.00 15.00 C ATOM 24 O LEU A 479 -7.611 8.875 1.085 1.00 15.00 O ATOM 25 CB LEU A 479 -7.425 6.384 -0.507 1.00 15.00 C ATOM 26 CG LEU A 479 -6.039 5.753 -0.342 1.00 15.00 C ATOM 27 CD1 LEU A 479 -6.155 4.255 -0.079 1.00 15.00 C ATOM 28 CD2 LEU A 479 -5.205 6.007 -1.589 1.00 15.00 C ATOM 0 H LEU A 479 -9.775 7.572 -0.211 1.00 15.00 H new ATOM 0 HA LEU A 479 -8.150 5.671 1.383 1.00 15.00 H new ATOM 0 HB2 LEU A 479 -8.008 5.762 -1.186 1.00 15.00 H new ATOM 0 HB3 LEU A 479 -7.306 7.355 -0.987 1.00 15.00 H new ATOM 0 HG LEU A 479 -5.547 6.211 0.516 1.00 15.00 H new ATOM 0 HD11 LEU A 479 -5.159 3.827 0.035 1.00 15.00 H new ATOM 0 HD12 LEU A 479 -6.728 4.089 0.833 1.00 15.00 H new ATOM 0 HD13 LEU A 479 -6.661 3.777 -0.917 1.00 15.00 H new ATOM 0 HD21 LEU A 479 -4.220 5.556 -1.466 1.00 15.00 H new ATOM 0 HD22 LEU A 479 -5.701 5.566 -2.454 1.00 15.00 H new ATOM 0 HD23 LEU A 479 -5.096 7.081 -1.741 1.00 15.00 H new ATOM 40 N PRO A 480 -7.307 7.499 2.849 1.00 15.00 N ATOM 41 CA PRO A 480 -6.691 8.507 3.734 1.00 15.00 C ATOM 42 C PRO A 480 -5.473 9.194 3.101 1.00 15.00 C ATOM 43 O PRO A 480 -4.751 8.585 2.318 1.00 15.00 O ATOM 44 CB PRO A 480 -6.255 7.667 4.928 1.00 15.00 C ATOM 45 CG PRO A 480 -7.239 6.558 4.977 1.00 15.00 C ATOM 46 CD PRO A 480 -7.496 6.207 3.541 1.00 15.00 C ATOM 0 HA PRO A 480 -7.376 9.321 3.970 1.00 15.00 H new ATOM 0 HB2 PRO A 480 -5.240 7.292 4.801 1.00 15.00 H new ATOM 0 HB3 PRO A 480 -6.266 8.250 5.849 1.00 15.00 H new ATOM 0 HG2 PRO A 480 -6.845 5.704 5.528 1.00 15.00 H new ATOM 0 HG3 PRO A 480 -8.156 6.866 5.479 1.00 15.00 H new ATOM 0 HD2 PRO A 480 -6.801 5.449 3.179 1.00 15.00 H new ATOM 0 HD3 PRO A 480 -8.502 5.813 3.395 1.00 15.00 H new ATOM 54 N PRO A 481 -5.195 10.454 3.498 1.00 15.00 N ATOM 55 CA PRO A 481 -4.155 11.295 2.869 1.00 15.00 C ATOM 56 C PRO A 481 -2.721 10.761 3.003 1.00 15.00 C ATOM 57 O PRO A 481 -1.793 11.317 2.410 1.00 15.00 O ATOM 58 CB PRO A 481 -4.286 12.635 3.602 1.00 15.00 C ATOM 59 CG PRO A 481 -4.955 12.308 4.892 1.00 15.00 C ATOM 60 CD PRO A 481 -5.878 11.162 4.593 1.00 15.00 C ATOM 0 HA PRO A 481 -4.312 11.341 1.791 1.00 15.00 H new ATOM 0 HB2 PRO A 481 -3.310 13.090 3.769 1.00 15.00 H new ATOM 0 HB3 PRO A 481 -4.874 13.346 3.022 1.00 15.00 H new ATOM 0 HG2 PRO A 481 -4.225 12.034 5.653 1.00 15.00 H new ATOM 0 HG3 PRO A 481 -5.508 13.166 5.275 1.00 15.00 H new ATOM 0 HD2 PRO A 481 -6.017 10.520 5.463 1.00 15.00 H new ATOM 0 HD3 PRO A 481 -6.867 11.509 4.293 1.00 15.00 H new ATOM 68 N GLY A 482 -2.527 9.716 3.797 1.00 15.00 N ATOM 69 CA GLY A 482 -1.211 9.105 3.892 1.00 15.00 C ATOM 70 C GLY A 482 -1.221 7.667 3.456 1.00 15.00 C ATOM 71 O GLY A 482 -0.177 7.031 3.379 1.00 15.00 O ATOM 0 H GLY A 482 -3.248 9.282 4.373 1.00 15.00 H new ATOM 0 HA2 GLY A 482 -0.507 9.665 3.276 1.00 15.00 H new ATOM 0 HA3 GLY A 482 -0.856 9.169 4.921 1.00 15.00 H new ATOM 75 N TRP A 483 -2.396 7.149 3.183 1.00 15.00 N ATOM 76 CA TRP A 483 -2.514 5.811 2.655 1.00 15.00 C ATOM 77 C TRP A 483 -2.470 5.889 1.157 1.00 15.00 C ATOM 78 O TRP A 483 -3.226 6.635 0.549 1.00 15.00 O ATOM 79 CB TRP A 483 -3.807 5.142 3.105 1.00 15.00 C ATOM 80 CG TRP A 483 -3.791 4.742 4.543 1.00 15.00 C ATOM 81 CD1 TRP A 483 -3.775 5.576 5.617 1.00 15.00 C ATOM 82 CD2 TRP A 483 -3.787 3.409 5.063 1.00 15.00 C ATOM 83 NE1 TRP A 483 -3.766 4.851 6.782 1.00 15.00 N ATOM 84 CE2 TRP A 483 -3.775 3.513 6.469 1.00 15.00 C ATOM 85 CE3 TRP A 483 -3.795 2.138 4.478 1.00 15.00 C ATOM 86 CZ2 TRP A 483 -3.773 2.395 7.294 1.00 15.00 C ATOM 87 CZ3 TRP A 483 -3.789 1.029 5.300 1.00 15.00 C ATOM 88 CH2 TRP A 483 -3.781 1.163 6.697 1.00 15.00 C ATOM 0 H TRP A 483 -3.283 7.634 3.318 1.00 15.00 H new ATOM 0 HA TRP A 483 -1.689 5.207 3.032 1.00 15.00 H new ATOM 0 HB2 TRP A 483 -4.640 5.823 2.933 1.00 15.00 H new ATOM 0 HB3 TRP A 483 -3.985 4.259 2.491 1.00 15.00 H new ATOM 0 HD1 TRP A 483 -3.770 6.655 5.561 1.00 15.00 H new ATOM 0 HE1 TRP A 483 -3.755 5.241 7.725 1.00 15.00 H new ATOM 0 HE3 TRP A 483 -3.806 2.027 3.404 1.00 15.00 H new ATOM 0 HZ2 TRP A 483 -3.765 2.494 8.369 1.00 15.00 H new ATOM 0 HZ3 TRP A 483 -3.790 0.042 4.861 1.00 15.00 H new ATOM 0 HH2 TRP A 483 -3.781 0.276 7.314 1.00 15.00 H new ATOM 99 N GLU A 484 -1.569 5.152 0.565 1.00 15.00 N ATOM 100 CA GLU A 484 -1.439 5.168 -0.864 1.00 15.00 C ATOM 101 C GLU A 484 -1.793 3.806 -1.433 1.00 15.00 C ATOM 102 O GLU A 484 -1.351 2.774 -0.941 1.00 15.00 O ATOM 103 CB GLU A 484 -0.030 5.585 -1.249 1.00 15.00 C ATOM 104 CG GLU A 484 0.014 6.777 -2.191 1.00 15.00 C ATOM 105 CD GLU A 484 -0.754 6.559 -3.485 1.00 15.00 C ATOM 106 OE1 GLU A 484 -1.995 6.413 -3.437 1.00 15.00 O ATOM 107 OE2 GLU A 484 -0.122 6.548 -4.559 1.00 15.00 O1- ATOM 0 H GLU A 484 -0.917 4.535 1.050 1.00 15.00 H new ATOM 0 HA GLU A 484 -2.132 5.896 -1.286 1.00 15.00 H new ATOM 0 HB2 GLU A 484 0.529 5.826 -0.345 1.00 15.00 H new ATOM 0 HB3 GLU A 484 0.474 4.741 -1.720 1.00 15.00 H new ATOM 0 HG2 GLU A 484 -0.393 7.649 -1.679 1.00 15.00 H new ATOM 0 HG3 GLU A 484 1.053 7.003 -2.429 1.00 15.00 H new ATOM 114 N MET A 485 -2.571 3.827 -2.484 1.00 15.00 N ATOM 115 CA MET A 485 -3.105 2.614 -3.079 1.00 15.00 C ATOM 116 C MET A 485 -2.446 2.389 -4.433 1.00 15.00 C ATOM 117 O MET A 485 -2.768 3.060 -5.413 1.00 15.00 O ATOM 118 CB MET A 485 -4.627 2.733 -3.238 1.00 15.00 C ATOM 119 CG MET A 485 -5.306 1.443 -3.655 1.00 15.00 C ATOM 120 SD MET A 485 -7.007 1.687 -4.213 1.00 15.00 S ATOM 121 CE MET A 485 -7.771 2.367 -2.744 1.00 15.00 C ATOM 0 H MET A 485 -2.857 4.684 -2.958 1.00 15.00 H new ATOM 0 HA MET A 485 -2.892 1.764 -2.431 1.00 15.00 H new ATOM 0 HB2 MET A 485 -5.056 3.068 -2.294 1.00 15.00 H new ATOM 0 HB3 MET A 485 -4.846 3.503 -3.978 1.00 15.00 H new ATOM 0 HG2 MET A 485 -4.730 0.978 -4.456 1.00 15.00 H new ATOM 0 HG3 MET A 485 -5.301 0.749 -2.815 1.00 15.00 H new ATOM 0 HE1 MET A 485 -8.722 1.866 -2.563 1.00 15.00 H new ATOM 0 HE2 MET A 485 -7.113 2.216 -1.888 1.00 15.00 H new ATOM 0 HE3 MET A 485 -7.944 3.434 -2.884 1.00 15.00 H new ATOM 131 N ARG A 486 -1.491 1.479 -4.473 1.00 15.00 N ATOM 132 CA ARG A 486 -0.679 1.262 -5.664 1.00 15.00 C ATOM 133 C ARG A 486 -0.617 -0.216 -5.994 1.00 15.00 C ATOM 134 O ARG A 486 -0.717 -1.047 -5.101 1.00 15.00 O ATOM 135 CB ARG A 486 0.738 1.791 -5.437 1.00 15.00 C ATOM 136 CG ARG A 486 0.798 3.272 -5.114 1.00 15.00 C ATOM 137 CD ARG A 486 0.388 4.123 -6.300 1.00 15.00 C ATOM 138 NE ARG A 486 1.297 3.971 -7.435 1.00 15.00 N ATOM 139 CZ ARG A 486 0.948 4.215 -8.696 1.00 15.00 C ATOM 140 NH1 ARG A 486 -0.261 4.686 -8.964 1.00 15.00 N1+ ATOM 141 NH2 ARG A 486 1.821 4.031 -9.677 1.00 15.00 N ATOM 0 H ARG A 486 -1.254 0.871 -3.689 1.00 15.00 H new ATOM 0 HA ARG A 486 -1.136 1.797 -6.497 1.00 15.00 H new ATOM 0 HB2 ARG A 486 1.197 1.233 -4.621 1.00 15.00 H new ATOM 0 HB3 ARG A 486 1.334 1.600 -6.329 1.00 15.00 H new ATOM 0 HG2 ARG A 486 0.144 3.487 -4.269 1.00 15.00 H new ATOM 0 HG3 ARG A 486 1.810 3.537 -4.809 1.00 15.00 H new ATOM 0 HD2 ARG A 486 -0.622 3.851 -6.607 1.00 15.00 H new ATOM 0 HD3 ARG A 486 0.358 5.170 -5.999 1.00 15.00 H new ATOM 0 HE ARG A 486 2.251 3.661 -7.250 1.00 15.00 H new ATOM 0 HH11 ARG A 486 -0.920 4.860 -8.205 1.00 15.00 H new ATOM 0 HH12 ARG A 486 -0.533 4.874 -9.929 1.00 15.00 H new ATOM 0 HH21 ARG A 486 2.763 3.702 -9.466 1.00 15.00 H new ATOM 0 HH22 ARG A 486 1.550 4.219 -10.642 1.00 15.00 H new ATOM 155 N ILE A 487 -0.478 -0.553 -7.264 1.00 15.00 N ATOM 156 CA ILE A 487 -0.268 -1.942 -7.634 1.00 15.00 C ATOM 157 C ILE A 487 1.195 -2.186 -7.988 1.00 15.00 C ATOM 158 O ILE A 487 1.891 -1.280 -8.446 1.00 15.00 O ATOM 159 CB ILE A 487 -1.167 -2.438 -8.801 1.00 15.00 C ATOM 160 CG1 ILE A 487 -0.715 -1.872 -10.157 1.00 15.00 C ATOM 161 CG2 ILE A 487 -2.626 -2.094 -8.530 1.00 15.00 C ATOM 162 CD1 ILE A 487 -1.220 -0.481 -10.454 1.00 15.00 C ATOM 0 H ILE A 487 -0.506 0.103 -8.045 1.00 15.00 H new ATOM 0 HA ILE A 487 -0.554 -2.518 -6.754 1.00 15.00 H new ATOM 0 HB ILE A 487 -1.066 -3.522 -8.856 1.00 15.00 H new ATOM 0 HG12 ILE A 487 0.375 -1.864 -10.188 1.00 15.00 H new ATOM 0 HG13 ILE A 487 -1.051 -2.543 -10.947 1.00 15.00 H new ATOM 0 HG21 ILE A 487 -3.243 -2.448 -9.356 1.00 15.00 H new ATOM 0 HG22 ILE A 487 -2.947 -2.574 -7.606 1.00 15.00 H new ATOM 0 HG23 ILE A 487 -2.733 -1.014 -8.434 1.00 15.00 H new ATOM 0 HD11 ILE A 487 -0.853 -0.161 -11.429 1.00 15.00 H new ATOM 0 HD12 ILE A 487 -2.310 -0.483 -10.459 1.00 15.00 H new ATOM 0 HD13 ILE A 487 -0.862 0.207 -9.688 1.00 15.00 H new ATOM 174 N ALA A 488 1.649 -3.404 -7.751 1.00 15.00 N ATOM 175 CA ALA A 488 2.972 -3.827 -8.172 1.00 15.00 C ATOM 176 C ALA A 488 2.833 -4.398 -9.574 1.00 15.00 C ATOM 177 O ALA A 488 1.758 -4.856 -9.908 1.00 15.00 O ATOM 178 CB ALA A 488 3.554 -4.851 -7.202 1.00 15.00 C ATOM 0 H ALA A 488 1.114 -4.124 -7.264 1.00 15.00 H new ATOM 0 HA ALA A 488 3.665 -2.985 -8.176 1.00 15.00 H new ATOM 0 HB1 ALA A 488 4.546 -5.151 -7.541 1.00 15.00 H new ATOM 0 HB2 ALA A 488 3.629 -4.409 -6.208 1.00 15.00 H new ATOM 0 HB3 ALA A 488 2.904 -5.725 -7.163 1.00 15.00 H new ATOM 184 N PRO A 489 3.884 -4.308 -10.415 1.00 15.00 N ATOM 185 CA PRO A 489 3.826 -4.548 -11.886 1.00 15.00 C ATOM 186 C PRO A 489 3.020 -5.772 -12.393 1.00 15.00 C ATOM 187 O PRO A 489 2.861 -5.930 -13.604 1.00 15.00 O ATOM 188 CB PRO A 489 5.297 -4.705 -12.257 1.00 15.00 C ATOM 189 CG PRO A 489 6.012 -3.832 -11.291 1.00 15.00 C ATOM 190 CD PRO A 489 5.256 -3.947 -9.995 1.00 15.00 C ATOM 0 HA PRO A 489 3.283 -3.727 -12.353 1.00 15.00 H new ATOM 0 HB2 PRO A 489 5.621 -5.742 -12.171 1.00 15.00 H new ATOM 0 HB3 PRO A 489 5.483 -4.397 -13.286 1.00 15.00 H new ATOM 0 HG2 PRO A 489 7.047 -4.150 -11.169 1.00 15.00 H new ATOM 0 HG3 PRO A 489 6.035 -2.800 -11.640 1.00 15.00 H new ATOM 0 HD2 PRO A 489 5.689 -4.708 -9.346 1.00 15.00 H new ATOM 0 HD3 PRO A 489 5.270 -3.009 -9.439 1.00 15.00 H new ATOM 198 N ASN A 490 2.537 -6.644 -11.515 1.00 15.00 N ATOM 199 CA ASN A 490 1.662 -7.740 -11.946 1.00 15.00 C ATOM 200 C ASN A 490 0.192 -7.404 -11.660 1.00 15.00 C ATOM 201 O ASN A 490 -0.712 -8.162 -12.007 1.00 15.00 O ATOM 202 CB ASN A 490 2.032 -9.060 -11.260 1.00 15.00 C ATOM 203 CG ASN A 490 1.649 -9.088 -9.795 1.00 15.00 C ATOM 204 OD1 ASN A 490 1.736 -8.080 -9.093 1.00 15.00 O ATOM 205 ND2 ASN A 490 1.198 -10.239 -9.336 1.00 15.00 N ATOM 0 H ASN A 490 2.730 -6.619 -10.514 1.00 15.00 H new ATOM 0 HA ASN A 490 1.801 -7.861 -13.020 1.00 15.00 H new ATOM 0 HB2 ASN A 490 1.538 -9.883 -11.776 1.00 15.00 H new ATOM 0 HB3 ASN A 490 3.106 -9.224 -11.353 1.00 15.00 H new ATOM 0 HD21 ASN A 490 0.904 -10.320 -8.363 1.00 15.00 H new ATOM 0 HD22 ASN A 490 1.143 -11.048 -9.954 1.00 15.00 H new ATOM 212 N GLY A 491 -0.023 -6.271 -11.007 1.00 15.00 N ATOM 213 CA GLY A 491 -1.360 -5.786 -10.725 1.00 15.00 C ATOM 214 C GLY A 491 -1.853 -6.139 -9.330 1.00 15.00 C ATOM 215 O GLY A 491 -3.058 -6.249 -9.109 1.00 15.00 O ATOM 0 H GLY A 491 0.722 -5.667 -10.661 1.00 15.00 H new ATOM 0 HA2 GLY A 491 -1.377 -4.703 -10.844 1.00 15.00 H new ATOM 0 HA3 GLY A 491 -2.050 -6.199 -11.461 1.00 15.00 H new ATOM 219 N ARG A 492 -0.938 -6.318 -8.381 1.00 15.00 N ATOM 220 CA ARG A 492 -1.336 -6.510 -6.983 1.00 15.00 C ATOM 221 C ARG A 492 -1.425 -5.167 -6.275 1.00 15.00 C ATOM 222 O ARG A 492 -0.436 -4.443 -6.187 1.00 15.00 O ATOM 223 CB ARG A 492 -0.364 -7.420 -6.216 1.00 15.00 C ATOM 224 CG ARG A 492 1.094 -7.005 -6.312 1.00 15.00 C ATOM 225 CD ARG A 492 2.006 -8.009 -5.627 1.00 15.00 C ATOM 226 NE ARG A 492 1.787 -9.360 -6.130 1.00 15.00 N ATOM 227 CZ ARG A 492 2.725 -10.303 -6.189 1.00 15.00 C ATOM 228 NH1 ARG A 492 3.959 -10.056 -5.764 1.00 15.00 N1+ ATOM 229 NH2 ARG A 492 2.429 -11.500 -6.664 1.00 15.00 N ATOM 0 H ARG A 492 0.068 -6.335 -8.546 1.00 15.00 H new ATOM 0 HA ARG A 492 -2.311 -6.997 -6.996 1.00 15.00 H new ATOM 0 HB2 ARG A 492 -0.655 -7.439 -5.166 1.00 15.00 H new ATOM 0 HB3 ARG A 492 -0.465 -8.438 -6.593 1.00 15.00 H new ATOM 0 HG2 ARG A 492 1.378 -6.910 -7.360 1.00 15.00 H new ATOM 0 HG3 ARG A 492 1.225 -6.023 -5.856 1.00 15.00 H new ATOM 0 HD2 ARG A 492 3.046 -7.725 -5.786 1.00 15.00 H new ATOM 0 HD3 ARG A 492 1.830 -7.987 -4.551 1.00 15.00 H new ATOM 0 HE ARG A 492 0.852 -9.599 -6.459 1.00 15.00 H new ATOM 0 HH11 ARG A 492 4.195 -9.137 -5.388 1.00 15.00 H new ATOM 0 HH12 ARG A 492 4.671 -10.785 -5.813 1.00 15.00 H new ATOM 0 HH21 ARG A 492 1.482 -11.701 -6.985 1.00 15.00 H new ATOM 0 HH22 ARG A 492 3.147 -12.223 -6.709 1.00 15.00 H new ATOM 243 N PRO A 493 -2.603 -4.819 -5.746 1.00 15.00 N ATOM 244 CA PRO A 493 -2.807 -3.548 -5.073 1.00 15.00 C ATOM 245 C PRO A 493 -2.506 -3.629 -3.581 1.00 15.00 C ATOM 246 O PRO A 493 -3.167 -4.354 -2.833 1.00 15.00 O ATOM 247 CB PRO A 493 -4.292 -3.275 -5.313 1.00 15.00 C ATOM 248 CG PRO A 493 -4.930 -4.624 -5.464 1.00 15.00 C ATOM 249 CD PRO A 493 -3.836 -5.618 -5.783 1.00 15.00 C ATOM 0 HA PRO A 493 -2.146 -2.766 -5.447 1.00 15.00 H new ATOM 0 HB2 PRO A 493 -4.729 -2.725 -4.479 1.00 15.00 H new ATOM 0 HB3 PRO A 493 -4.440 -2.669 -6.207 1.00 15.00 H new ATOM 0 HG2 PRO A 493 -5.448 -4.907 -4.547 1.00 15.00 H new ATOM 0 HG3 PRO A 493 -5.675 -4.608 -6.259 1.00 15.00 H new ATOM 0 HD2 PRO A 493 -3.808 -6.428 -5.054 1.00 15.00 H new ATOM 0 HD3 PRO A 493 -3.986 -6.075 -6.761 1.00 15.00 H new ATOM 257 N PHE A 494 -1.485 -2.901 -3.161 1.00 15.00 N ATOM 258 CA PHE A 494 -1.082 -2.882 -1.769 1.00 15.00 C ATOM 259 C PHE A 494 -1.224 -1.465 -1.211 1.00 15.00 C ATOM 260 O PHE A 494 -0.864 -0.486 -1.867 1.00 15.00 O ATOM 261 CB PHE A 494 0.355 -3.441 -1.610 1.00 15.00 C ATOM 262 CG PHE A 494 1.494 -2.579 -2.136 1.00 15.00 C ATOM 263 CD1 PHE A 494 1.373 -1.836 -3.302 1.00 15.00 C ATOM 264 CD2 PHE A 494 2.705 -2.529 -1.452 1.00 15.00 C ATOM 265 CE1 PHE A 494 2.423 -1.061 -3.770 1.00 15.00 C ATOM 266 CE2 PHE A 494 3.758 -1.757 -1.921 1.00 15.00 C ATOM 267 CZ PHE A 494 3.613 -1.023 -3.077 1.00 15.00 C ATOM 0 H PHE A 494 -0.918 -2.312 -3.771 1.00 15.00 H new ATOM 0 HA PHE A 494 -1.736 -3.532 -1.189 1.00 15.00 H new ATOM 0 HB2 PHE A 494 0.531 -3.626 -0.550 1.00 15.00 H new ATOM 0 HB3 PHE A 494 0.401 -4.407 -2.114 1.00 15.00 H new ATOM 0 HD1 PHE A 494 0.445 -1.862 -3.854 1.00 15.00 H new ATOM 0 HD2 PHE A 494 2.827 -3.099 -0.543 1.00 15.00 H new ATOM 0 HE1 PHE A 494 2.308 -0.487 -4.678 1.00 15.00 H new ATOM 0 HE2 PHE A 494 4.692 -1.732 -1.379 1.00 15.00 H new ATOM 0 HZ PHE A 494 4.431 -0.418 -3.440 1.00 15.00 H new ATOM 277 N PHE A 495 -1.792 -1.358 -0.019 1.00 15.00 N ATOM 278 CA PHE A 495 -1.991 -0.068 0.624 1.00 15.00 C ATOM 279 C PHE A 495 -0.781 0.282 1.471 1.00 15.00 C ATOM 280 O PHE A 495 -0.476 -0.398 2.447 1.00 15.00 O ATOM 281 CB PHE A 495 -3.246 -0.084 1.501 1.00 15.00 C ATOM 282 CG PHE A 495 -4.476 -0.558 0.784 1.00 15.00 C ATOM 283 CD1 PHE A 495 -5.251 0.325 0.053 1.00 15.00 C ATOM 284 CD2 PHE A 495 -4.855 -1.890 0.839 1.00 15.00 C ATOM 285 CE1 PHE A 495 -6.381 -0.112 -0.611 1.00 15.00 C ATOM 286 CE2 PHE A 495 -5.982 -2.333 0.177 1.00 15.00 C ATOM 287 CZ PHE A 495 -6.747 -1.442 -0.549 1.00 15.00 C ATOM 0 H PHE A 495 -2.125 -2.154 0.525 1.00 15.00 H new ATOM 0 HA PHE A 495 -2.120 0.685 -0.154 1.00 15.00 H new ATOM 0 HB2 PHE A 495 -3.068 -0.727 2.363 1.00 15.00 H new ATOM 0 HB3 PHE A 495 -3.424 0.921 1.884 1.00 15.00 H new ATOM 0 HD1 PHE A 495 -4.970 1.366 0.001 1.00 15.00 H new ATOM 0 HD2 PHE A 495 -4.261 -2.590 1.407 1.00 15.00 H new ATOM 0 HE1 PHE A 495 -6.978 0.587 -1.178 1.00 15.00 H new ATOM 0 HE2 PHE A 495 -6.265 -3.374 0.227 1.00 15.00 H new ATOM 0 HZ PHE A 495 -7.630 -1.785 -1.068 1.00 15.00 H new ATOM 297 N ILE A 496 -0.082 1.326 1.076 1.00 15.00 N ATOM 298 CA ILE A 496 1.102 1.772 1.780 1.00 15.00 C ATOM 299 C ILE A 496 0.768 2.994 2.590 1.00 15.00 C ATOM 300 O ILE A 496 0.564 4.070 2.024 1.00 15.00 O ATOM 301 CB ILE A 496 2.266 2.147 0.833 1.00 15.00 C ATOM 302 CG1 ILE A 496 2.439 1.117 -0.284 1.00 15.00 C ATOM 303 CG2 ILE A 496 3.559 2.288 1.622 1.00 15.00 C ATOM 304 CD1 ILE A 496 1.560 1.382 -1.488 1.00 15.00 C ATOM 0 H ILE A 496 -0.318 1.889 0.259 1.00 15.00 H new ATOM 0 HA ILE A 496 1.423 0.938 2.405 1.00 15.00 H new ATOM 0 HB ILE A 496 2.022 3.102 0.368 1.00 15.00 H new ATOM 0 HG12 ILE A 496 3.482 1.107 -0.600 1.00 15.00 H new ATOM 0 HG13 ILE A 496 2.215 0.125 0.109 1.00 15.00 H new ATOM 0 HG21 ILE A 496 4.371 2.552 0.945 1.00 15.00 H new ATOM 0 HG22 ILE A 496 3.444 3.070 2.373 1.00 15.00 H new ATOM 0 HG23 ILE A 496 3.790 1.343 2.114 1.00 15.00 H new ATOM 0 HD11 ILE A 496 1.734 0.614 -2.241 1.00 15.00 H new ATOM 0 HD12 ILE A 496 0.513 1.363 -1.185 1.00 15.00 H new ATOM 0 HD13 ILE A 496 1.800 2.360 -1.905 1.00 15.00 H new ATOM 316 N ASP A 497 0.698 2.857 3.898 1.00 15.00 N ATOM 317 CA ASP A 497 0.496 4.031 4.698 1.00 15.00 C ATOM 318 C ASP A 497 1.792 4.644 5.092 1.00 15.00 C ATOM 319 O ASP A 497 2.699 4.028 5.658 1.00 15.00 O ATOM 320 CB ASP A 497 -0.394 3.830 5.896 1.00 15.00 C ATOM 321 CG ASP A 497 -0.029 4.725 7.061 1.00 15.00 C ATOM 322 OD1 ASP A 497 -0.328 5.932 6.991 1.00 15.00 O1- ATOM 323 OD2 ASP A 497 0.578 4.241 8.031 1.00 15.00 O ATOM 0 H ASP A 497 0.775 1.977 4.408 1.00 15.00 H new ATOM 0 HA ASP A 497 -0.045 4.723 4.052 1.00 15.00 H new ATOM 0 HB2 ASP A 497 -1.428 4.020 5.609 1.00 15.00 H new ATOM 0 HB3 ASP A 497 -0.337 2.789 6.213 1.00 15.00 H new ATOM 328 N HIS A 498 1.821 5.886 4.756 1.00 15.00 N ATOM 329 CA HIS A 498 3.018 6.693 4.823 1.00 15.00 C ATOM 330 C HIS A 498 3.291 7.194 6.239 1.00 15.00 C ATOM 331 O HIS A 498 4.361 7.741 6.510 1.00 15.00 O ATOM 332 CB HIS A 498 2.950 7.821 3.789 1.00 15.00 C ATOM 333 CG HIS A 498 3.029 7.304 2.373 1.00 15.00 C ATOM 334 ND1 HIS A 498 2.073 6.809 1.539 1.00 15.00 N flip ATOM 335 CD2 HIS A 498 4.213 7.216 1.674 1.00 15.00 C flip ATOM 336 CE1 HIS A 498 2.699 6.434 0.375 1.00 15.00 C flip ATOM 337 NE2 HIS A 498 3.989 6.686 0.486 1.00 15.00 N flip ATOM 0 H HIS A 498 1.003 6.393 4.418 1.00 15.00 H new ATOM 0 HA HIS A 498 3.874 6.068 4.569 1.00 15.00 H new ATOM 0 HB2 HIS A 498 2.021 8.376 3.920 1.00 15.00 H new ATOM 0 HB3 HIS A 498 3.767 8.521 3.964 1.00 15.00 H new ATOM 0 HD1 HIS A 498 1.076 6.731 1.741 1.00 15.00 H new ATOM 0 HD2 HIS A 498 5.178 7.533 2.042 1.00 15.00 H new ATOM 0 HE1 HIS A 498 2.215 6.004 -0.489 1.00 15.00 H new ATOM 346 N ASN A 499 2.329 7.009 7.137 1.00 15.00 N ATOM 347 CA ASN A 499 2.521 7.385 8.534 1.00 15.00 C ATOM 348 C ASN A 499 3.330 6.313 9.256 1.00 15.00 C ATOM 349 O ASN A 499 4.298 6.618 9.952 1.00 15.00 O ATOM 350 CB ASN A 499 1.184 7.583 9.259 1.00 15.00 C ATOM 351 CG ASN A 499 0.342 8.711 8.689 1.00 15.00 C ATOM 352 OD1 ASN A 499 0.499 9.872 9.069 1.00 15.00 O ATOM 353 ND2 ASN A 499 -0.571 8.374 7.788 1.00 15.00 N ATOM 0 H ASN A 499 1.417 6.605 6.926 1.00 15.00 H new ATOM 0 HA ASN A 499 3.060 8.333 8.547 1.00 15.00 H new ATOM 0 HB2 ASN A 499 0.614 6.655 9.211 1.00 15.00 H new ATOM 0 HB3 ASN A 499 1.378 7.783 10.313 1.00 15.00 H new ATOM 0 HD21 ASN A 499 -1.176 9.089 7.383 1.00 15.00 H new ATOM 0 HD22 ASN A 499 -0.669 7.400 7.500 1.00 15.00 H new ATOM 360 N THR A 500 2.911 5.060 9.113 1.00 15.00 N ATOM 361 CA THR A 500 3.618 3.939 9.725 1.00 15.00 C ATOM 362 C THR A 500 4.835 3.533 8.900 1.00 15.00 C ATOM 363 O THR A 500 5.733 2.858 9.405 1.00 15.00 O ATOM 364 CB THR A 500 2.702 2.710 9.892 1.00 15.00 C ATOM 365 OG1 THR A 500 2.145 2.337 8.624 1.00 15.00 O ATOM 366 CG2 THR A 500 1.582 2.992 10.883 1.00 15.00 C ATOM 0 H THR A 500 2.084 4.794 8.578 1.00 15.00 H new ATOM 0 HA THR A 500 3.942 4.280 10.708 1.00 15.00 H new ATOM 0 HB THR A 500 3.305 1.889 10.280 1.00 15.00 H new ATOM 0 HG1 THR A 500 1.283 2.786 8.501 1.00 15.00 H new ATOM 0 HG21 THR A 500 0.952 2.108 10.981 1.00 15.00 H new ATOM 0 HG22 THR A 500 2.010 3.242 11.854 1.00 15.00 H new ATOM 0 HG23 THR A 500 0.981 3.828 10.525 1.00 15.00 H new ATOM 374 N LYS A 501 4.840 3.944 7.627 1.00 15.00 N ATOM 375 CA LYS A 501 5.878 3.557 6.665 1.00 15.00 C ATOM 376 C LYS A 501 5.741 2.079 6.319 1.00 15.00 C ATOM 377 O LYS A 501 6.680 1.454 5.824 1.00 15.00 O ATOM 378 CB LYS A 501 7.286 3.829 7.215 1.00 15.00 C ATOM 379 CG LYS A 501 7.554 5.284 7.565 1.00 15.00 C ATOM 380 CD LYS A 501 7.856 6.128 6.335 1.00 15.00 C ATOM 381 CE LYS A 501 9.044 5.576 5.555 1.00 15.00 C ATOM 382 NZ LYS A 501 9.706 6.618 4.726 1.00 15.00 N1+ ATOM 0 H LYS A 501 4.124 4.555 7.234 1.00 15.00 H new ATOM 0 HA LYS A 501 5.742 4.160 5.767 1.00 15.00 H new ATOM 0 HB2 LYS A 501 7.439 3.220 8.106 1.00 15.00 H new ATOM 0 HB3 LYS A 501 8.020 3.504 6.477 1.00 15.00 H new ATOM 0 HG2 LYS A 501 6.688 5.696 8.082 1.00 15.00 H new ATOM 0 HG3 LYS A 501 8.395 5.340 8.257 1.00 15.00 H new ATOM 0 HD2 LYS A 501 6.978 6.159 5.689 1.00 15.00 H new ATOM 0 HD3 LYS A 501 8.064 7.154 6.639 1.00 15.00 H new ATOM 0 HE2 LYS A 501 9.769 5.154 6.251 1.00 15.00 H new ATOM 0 HE3 LYS A 501 8.708 4.762 4.912 1.00 15.00 H new ATOM 0 HZ1 LYS A 501 10.507 6.197 4.214 1.00 15.00 H new ATOM 0 HZ2 LYS A 501 9.023 7.004 4.043 1.00 15.00 H new ATOM 0 HZ3 LYS A 501 10.051 7.383 5.340 1.00 15.00 H new ATOM 396 N THR A 502 4.551 1.534 6.536 1.00 15.00 N ATOM 397 CA THR A 502 4.312 0.115 6.303 1.00 15.00 C ATOM 398 C THR A 502 3.133 -0.090 5.363 1.00 15.00 C ATOM 399 O THR A 502 2.213 0.728 5.312 1.00 15.00 O ATOM 400 CB THR A 502 4.066 -0.666 7.614 1.00 15.00 C ATOM 401 OG1 THR A 502 2.919 -0.153 8.308 1.00 15.00 O ATOM 402 CG2 THR A 502 5.282 -0.602 8.523 1.00 15.00 C ATOM 0 H THR A 502 3.738 2.051 6.872 1.00 15.00 H new ATOM 0 HA THR A 502 5.219 -0.278 5.843 1.00 15.00 H new ATOM 0 HB THR A 502 3.882 -1.706 7.346 1.00 15.00 H new ATOM 0 HG1 THR A 502 2.847 0.812 8.153 1.00 15.00 H new ATOM 0 HG21 THR A 502 5.082 -1.159 9.438 1.00 15.00 H new ATOM 0 HG22 THR A 502 6.141 -1.038 8.013 1.00 15.00 H new ATOM 0 HG23 THR A 502 5.497 0.437 8.771 1.00 15.00 H new ATOM 410 N THR A 503 3.176 -1.172 4.606 1.00 15.00 N ATOM 411 CA THR A 503 2.117 -1.482 3.669 1.00 15.00 C ATOM 412 C THR A 503 1.370 -2.741 4.102 1.00 15.00 C ATOM 413 O THR A 503 1.933 -3.615 4.760 1.00 15.00 O ATOM 414 CB THR A 503 2.665 -1.643 2.233 1.00 15.00 C ATOM 415 OG1 THR A 503 1.604 -1.985 1.341 1.00 15.00 O ATOM 416 CG2 THR A 503 3.757 -2.700 2.162 1.00 15.00 C ATOM 0 H THR A 503 3.937 -1.851 4.624 1.00 15.00 H new ATOM 0 HA THR A 503 1.418 -0.645 3.667 1.00 15.00 H new ATOM 0 HB THR A 503 3.102 -0.689 1.937 1.00 15.00 H new ATOM 0 HG1 THR A 503 1.932 -1.959 0.418 1.00 15.00 H new ATOM 0 HG21 THR A 503 4.116 -2.784 1.136 1.00 15.00 H new ATOM 0 HG22 THR A 503 4.583 -2.414 2.814 1.00 15.00 H new ATOM 0 HG23 THR A 503 3.355 -3.660 2.485 1.00 15.00 H new ATOM 424 N THR A 504 0.091 -2.802 3.756 1.00 15.00 N ATOM 425 CA THR A 504 -0.758 -3.924 4.110 1.00 15.00 C ATOM 426 C THR A 504 -1.765 -4.190 2.995 1.00 15.00 C ATOM 427 O THR A 504 -2.138 -3.280 2.252 1.00 15.00 O ATOM 428 CB THR A 504 -1.504 -3.669 5.443 1.00 15.00 C ATOM 429 OG1 THR A 504 -2.344 -4.785 5.763 1.00 15.00 O ATOM 430 CG2 THR A 504 -2.342 -2.401 5.374 1.00 15.00 C ATOM 0 H THR A 504 -0.384 -2.074 3.222 1.00 15.00 H new ATOM 0 HA THR A 504 -0.121 -4.799 4.241 1.00 15.00 H new ATOM 0 HB THR A 504 -0.754 -3.543 6.224 1.00 15.00 H new ATOM 0 HG1 THR A 504 -2.809 -4.613 6.608 1.00 15.00 H new ATOM 0 HG21 THR A 504 -2.853 -2.250 6.325 1.00 15.00 H new ATOM 0 HG22 THR A 504 -1.695 -1.548 5.171 1.00 15.00 H new ATOM 0 HG23 THR A 504 -3.079 -2.495 4.577 1.00 15.00 H new ATOM 438 N TRP A 505 -2.169 -5.447 2.851 1.00 15.00 N ATOM 439 CA TRP A 505 -3.174 -5.818 1.862 1.00 15.00 C ATOM 440 C TRP A 505 -4.579 -5.508 2.381 1.00 15.00 C ATOM 441 O TRP A 505 -5.567 -5.657 1.659 1.00 15.00 O ATOM 442 CB TRP A 505 -3.087 -7.311 1.530 1.00 15.00 C ATOM 443 CG TRP A 505 -1.766 -7.762 0.979 1.00 15.00 C ATOM 444 CD1 TRP A 505 -0.763 -8.380 1.667 1.00 15.00 C ATOM 445 CD2 TRP A 505 -1.317 -7.659 -0.380 1.00 15.00 C ATOM 446 NE1 TRP A 505 0.281 -8.671 0.821 1.00 15.00 N ATOM 447 CE2 TRP A 505 -0.035 -8.236 -0.441 1.00 15.00 C ATOM 448 CE3 TRP A 505 -1.873 -7.132 -1.550 1.00 15.00 C ATOM 449 CZ2 TRP A 505 0.694 -8.307 -1.627 1.00 15.00 C ATOM 450 CZ3 TRP A 505 -1.149 -7.204 -2.727 1.00 15.00 C ATOM 451 CH2 TRP A 505 0.121 -7.790 -2.758 1.00 15.00 C ATOM 0 H TRP A 505 -1.816 -6.226 3.407 1.00 15.00 H new ATOM 0 HA TRP A 505 -2.980 -5.236 0.961 1.00 15.00 H new ATOM 0 HB2 TRP A 505 -3.301 -7.882 2.434 1.00 15.00 H new ATOM 0 HB3 TRP A 505 -3.867 -7.553 0.808 1.00 15.00 H new ATOM 0 HD1 TRP A 505 -0.786 -8.608 2.723 1.00 15.00 H new ATOM 0 HE1 TRP A 505 1.149 -9.135 1.088 1.00 15.00 H new ATOM 0 HE3 TRP A 505 -2.852 -6.676 -1.535 1.00 15.00 H new ATOM 0 HZ2 TRP A 505 1.677 -8.754 -1.653 1.00 15.00 H new ATOM 0 HZ3 TRP A 505 -1.571 -6.801 -3.636 1.00 15.00 H new ATOM 0 HH2 TRP A 505 0.660 -7.835 -3.693 1.00 15.00 H new ATOM 462 N GLU A 506 -4.659 -5.098 3.641 1.00 15.00 N ATOM 463 CA GLU A 506 -5.940 -4.839 4.287 1.00 15.00 C ATOM 464 C GLU A 506 -6.411 -3.436 4.021 1.00 15.00 C ATOM 465 O GLU A 506 -5.676 -2.464 4.199 1.00 15.00 O ATOM 466 CB GLU A 506 -5.838 -5.095 5.794 1.00 15.00 C ATOM 467 CG GLU A 506 -7.169 -5.030 6.528 1.00 15.00 C ATOM 468 CD GLU A 506 -8.099 -6.164 6.150 1.00 15.00 C ATOM 469 OE1 GLU A 506 -7.868 -7.301 6.610 1.00 15.00 O ATOM 470 OE2 GLU A 506 -9.070 -5.925 5.401 1.00 15.00 O1- ATOM 0 H GLU A 506 -3.848 -4.937 4.238 1.00 15.00 H new ATOM 0 HA GLU A 506 -6.675 -5.523 3.864 1.00 15.00 H new ATOM 0 HB2 GLU A 506 -5.394 -6.077 5.955 1.00 15.00 H new ATOM 0 HB3 GLU A 506 -5.159 -4.363 6.231 1.00 15.00 H new ATOM 0 HG2 GLU A 506 -6.989 -5.056 7.603 1.00 15.00 H new ATOM 0 HG3 GLU A 506 -7.654 -4.079 6.309 1.00 15.00 H new ATOM 477 N ASP A 507 -7.661 -3.345 3.613 1.00 15.00 N ATOM 478 CA ASP A 507 -8.228 -2.080 3.244 1.00 15.00 C ATOM 479 C ASP A 507 -8.736 -1.350 4.486 1.00 15.00 C ATOM 480 O ASP A 507 -9.520 -1.907 5.259 1.00 15.00 O ATOM 481 CB ASP A 507 -9.356 -2.273 2.226 1.00 15.00 C ATOM 482 CG ASP A 507 -10.008 -0.965 1.811 1.00 15.00 C ATOM 483 OD1 ASP A 507 -9.450 -0.260 0.944 1.00 15.00 O1- ATOM 484 OD2 ASP A 507 -11.091 -0.646 2.336 1.00 15.00 O ATOM 0 H ASP A 507 -8.298 -4.138 3.531 1.00 15.00 H new ATOM 0 HA ASP A 507 -7.454 -1.471 2.778 1.00 15.00 H new ATOM 0 HB2 ASP A 507 -8.959 -2.772 1.342 1.00 15.00 H new ATOM 0 HB3 ASP A 507 -10.113 -2.932 2.651 1.00 15.00 H new ATOM 489 N PRO A 508 -8.299 -0.100 4.702 1.00 15.00 N ATOM 490 CA PRO A 508 -8.653 0.663 5.900 1.00 15.00 C ATOM 491 C PRO A 508 -10.079 1.209 5.866 1.00 15.00 C ATOM 492 O PRO A 508 -10.518 1.854 6.818 1.00 15.00 O ATOM 493 CB PRO A 508 -7.638 1.804 5.909 1.00 15.00 C ATOM 494 CG PRO A 508 -7.266 2.003 4.479 1.00 15.00 C ATOM 495 CD PRO A 508 -7.417 0.665 3.798 1.00 15.00 C ATOM 0 HA PRO A 508 -8.624 0.039 6.793 1.00 15.00 H new ATOM 0 HB2 PRO A 508 -8.068 2.711 6.335 1.00 15.00 H new ATOM 0 HB3 PRO A 508 -6.766 1.551 6.512 1.00 15.00 H new ATOM 0 HG2 PRO A 508 -7.910 2.749 4.013 1.00 15.00 H new ATOM 0 HG3 PRO A 508 -6.242 2.367 4.393 1.00 15.00 H new ATOM 0 HD2 PRO A 508 -7.857 0.770 2.806 1.00 15.00 H new ATOM 0 HD3 PRO A 508 -6.453 0.172 3.669 1.00 15.00 H new ATOM 503 N ARG A 509 -10.781 0.947 4.762 1.00 15.00 N ATOM 504 CA ARG A 509 -12.185 1.331 4.590 1.00 15.00 C ATOM 505 C ARG A 509 -12.357 2.846 4.627 1.00 15.00 C ATOM 506 O ARG A 509 -12.635 3.397 5.711 1.00 15.00 O ATOM 507 CB ARG A 509 -13.066 0.670 5.660 1.00 15.00 C ATOM 508 CG ARG A 509 -12.880 -0.836 5.763 1.00 15.00 C ATOM 509 CD ARG A 509 -13.157 -1.535 4.442 1.00 15.00 C ATOM 510 NE ARG A 509 -12.855 -2.965 4.507 1.00 15.00 N ATOM 511 CZ ARG A 509 -12.767 -3.761 3.444 1.00 15.00 C ATOM 512 NH1 ARG A 509 -12.925 -3.272 2.221 1.00 15.00 N1+ ATOM 513 NH2 ARG A 509 -12.488 -5.046 3.605 1.00 15.00 N ATOM 0 H ARG A 509 -10.390 0.459 3.956 1.00 15.00 H new ATOM 0 HA ARG A 509 -12.503 0.979 3.609 1.00 15.00 H new ATOM 0 HB2 ARG A 509 -12.846 1.121 6.628 1.00 15.00 H new ATOM 0 HB3 ARG A 509 -14.112 0.883 5.439 1.00 15.00 H new ATOM 0 HG2 ARG A 509 -11.861 -1.055 6.082 1.00 15.00 H new ATOM 0 HG3 ARG A 509 -13.546 -1.232 6.530 1.00 15.00 H new ATOM 0 HD2 ARG A 509 -14.204 -1.397 4.171 1.00 15.00 H new ATOM 0 HD3 ARG A 509 -12.560 -1.073 3.655 1.00 15.00 H new ATOM 0 HE ARG A 509 -12.702 -3.379 5.427 1.00 15.00 H new ATOM 0 HH11 ARG A 509 -13.116 -2.279 2.090 1.00 15.00 H new ATOM 0 HH12 ARG A 509 -12.856 -3.889 1.412 1.00 15.00 H new ATOM 0 HH21 ARG A 509 -12.341 -5.423 4.542 1.00 15.00 H new ATOM 0 HH22 ARG A 509 -12.420 -5.659 2.792 1.00 15.00 H new TER 527 ARG A 509 ATOM 528 N ARG B 925 0.300 -19.037 0.415 1.00 15.00 N ATOM 529 CA ARG B 925 0.520 -17.907 1.347 1.00 15.00 C ATOM 530 C ARG B 925 0.977 -16.668 0.588 1.00 15.00 C ATOM 531 O ARG B 925 2.013 -16.684 -0.074 1.00 15.00 O ATOM 532 CB ARG B 925 1.571 -18.277 2.400 1.00 15.00 C ATOM 533 CG ARG B 925 1.176 -19.459 3.267 1.00 15.00 C ATOM 534 CD ARG B 925 -0.097 -19.184 4.049 1.00 15.00 C ATOM 535 NE ARG B 925 -0.579 -20.382 4.727 1.00 15.00 N ATOM 536 CZ ARG B 925 -1.842 -20.567 5.104 1.00 15.00 C ATOM 537 NH1 ARG B 925 -2.742 -19.611 4.910 1.00 15.00 N1+ ATOM 538 NH2 ARG B 925 -2.205 -21.710 5.671 1.00 15.00 N ATOM 0 HA ARG B 925 -0.425 -17.691 1.845 1.00 15.00 H new ATOM 0 HB2 ARG B 925 2.511 -18.504 1.898 1.00 15.00 H new ATOM 0 HB3 ARG B 925 1.752 -17.413 3.039 1.00 15.00 H new ATOM 0 HG2 ARG B 925 1.034 -20.339 2.639 1.00 15.00 H new ATOM 0 HG3 ARG B 925 1.986 -19.689 3.960 1.00 15.00 H new ATOM 0 HD2 ARG B 925 0.088 -18.399 4.783 1.00 15.00 H new ATOM 0 HD3 ARG B 925 -0.867 -18.813 3.373 1.00 15.00 H new ATOM 0 HE ARG B 925 0.093 -21.124 4.924 1.00 15.00 H new ATOM 0 HH11 ARG B 925 -2.466 -18.732 4.471 1.00 15.00 H new ATOM 0 HH12 ARG B 925 -3.709 -19.755 5.200 1.00 15.00 H new ATOM 0 HH21 ARG B 925 -1.516 -22.448 5.818 1.00 15.00 H new ATOM 0 HH22 ARG B 925 -3.173 -21.851 5.960 1.00 15.00 H new ATOM 554 N LEU B 926 0.201 -15.599 0.684 1.00 15.00 N ATOM 555 CA LEU B 926 0.554 -14.334 0.058 1.00 15.00 C ATOM 556 C LEU B 926 1.489 -13.562 0.984 1.00 15.00 C ATOM 557 O LEU B 926 1.151 -13.309 2.143 1.00 15.00 O ATOM 558 CB LEU B 926 -0.710 -13.509 -0.222 1.00 15.00 C ATOM 559 CG LEU B 926 -0.715 -12.720 -1.538 1.00 15.00 C ATOM 560 CD1 LEU B 926 -1.995 -11.907 -1.657 1.00 15.00 C ATOM 561 CD2 LEU B 926 0.504 -11.816 -1.646 1.00 15.00 C ATOM 0 H LEU B 926 -0.683 -15.583 1.193 1.00 15.00 H new ATOM 0 HA LEU B 926 1.056 -14.527 -0.890 1.00 15.00 H new ATOM 0 HB2 LEU B 926 -1.568 -14.182 -0.220 1.00 15.00 H new ATOM 0 HB3 LEU B 926 -0.853 -12.808 0.600 1.00 15.00 H new ATOM 0 HG LEU B 926 -0.672 -13.434 -2.361 1.00 15.00 H new ATOM 0 HD11 LEU B 926 -1.987 -11.351 -2.595 1.00 15.00 H new ATOM 0 HD12 LEU B 926 -2.855 -12.577 -1.639 1.00 15.00 H new ATOM 0 HD13 LEU B 926 -2.062 -11.209 -0.822 1.00 15.00 H new ATOM 0 HD21 LEU B 926 0.470 -11.271 -2.589 1.00 15.00 H new ATOM 0 HD22 LEU B 926 0.506 -11.108 -0.818 1.00 15.00 H new ATOM 0 HD23 LEU B 926 1.410 -12.421 -1.608 1.00 15.00 H new ATOM 573 N ASP B 927 2.660 -13.198 0.481 1.00 15.00 N ATOM 574 CA ASP B 927 3.657 -12.517 1.299 1.00 15.00 C ATOM 575 C ASP B 927 3.695 -11.016 1.007 1.00 15.00 C ATOM 576 O ASP B 927 3.924 -10.595 -0.126 1.00 15.00 O ATOM 577 CB ASP B 927 5.041 -13.131 1.069 1.00 15.00 C ATOM 578 CG ASP B 927 6.070 -12.616 2.055 1.00 15.00 C ATOM 579 OD1 ASP B 927 5.851 -12.762 3.278 1.00 15.00 O ATOM 580 OD2 ASP B 927 7.117 -12.097 1.618 1.00 15.00 O1- ATOM 0 H ASP B 927 2.944 -13.361 -0.485 1.00 15.00 H new ATOM 0 HA ASP B 927 3.373 -12.648 2.343 1.00 15.00 H new ATOM 0 HB2 ASP B 927 4.973 -14.216 1.152 1.00 15.00 H new ATOM 0 HB3 ASP B 927 5.371 -12.909 0.054 1.00 15.00 H new ATOM 585 N LEU B 928 3.441 -10.223 2.041 1.00 15.00 N ATOM 586 CA LEU B 928 3.547 -8.768 1.972 1.00 15.00 C ATOM 587 C LEU B 928 5.018 -8.370 1.817 1.00 15.00 C ATOM 588 O LEU B 928 5.852 -8.750 2.640 1.00 15.00 O ATOM 589 CB LEU B 928 2.935 -8.176 3.261 1.00 15.00 C ATOM 590 CG LEU B 928 2.758 -6.647 3.339 1.00 15.00 C ATOM 591 CD1 LEU B 928 4.081 -5.946 3.600 1.00 15.00 C ATOM 592 CD2 LEU B 928 2.106 -6.108 2.072 1.00 15.00 C ATOM 0 H LEU B 928 3.154 -10.571 2.956 1.00 15.00 H new ATOM 0 HA LEU B 928 3.004 -8.378 1.111 1.00 15.00 H new ATOM 0 HB2 LEU B 928 1.957 -8.634 3.408 1.00 15.00 H new ATOM 0 HB3 LEU B 928 3.560 -8.484 4.100 1.00 15.00 H new ATOM 0 HG LEU B 928 2.098 -6.437 4.181 1.00 15.00 H new ATOM 0 HD11 LEU B 928 3.919 -4.869 3.649 1.00 15.00 H new ATOM 0 HD12 LEU B 928 4.497 -6.294 4.546 1.00 15.00 H new ATOM 0 HD13 LEU B 928 4.778 -6.172 2.793 1.00 15.00 H new ATOM 0 HD21 LEU B 928 1.993 -5.027 2.153 1.00 15.00 H new ATOM 0 HD22 LEU B 928 2.733 -6.344 1.212 1.00 15.00 H new ATOM 0 HD23 LEU B 928 1.126 -6.567 1.944 1.00 15.00 H new ATOM 604 N PRO B 929 5.366 -7.609 0.763 1.00 15.00 N ATOM 605 CA PRO B 929 6.753 -7.216 0.512 1.00 15.00 C ATOM 606 C PRO B 929 7.228 -6.117 1.459 1.00 15.00 C ATOM 607 O PRO B 929 6.544 -5.107 1.641 1.00 15.00 O ATOM 608 CB PRO B 929 6.714 -6.699 -0.926 1.00 15.00 C ATOM 609 CG PRO B 929 5.330 -6.173 -1.095 1.00 15.00 C ATOM 610 CD PRO B 929 4.445 -7.059 -0.259 1.00 15.00 C ATOM 0 HA PRO B 929 7.446 -8.043 0.668 1.00 15.00 H new ATOM 0 HB2 PRO B 929 7.458 -5.919 -1.088 1.00 15.00 H new ATOM 0 HB3 PRO B 929 6.926 -7.495 -1.640 1.00 15.00 H new ATOM 0 HG2 PRO B 929 5.264 -5.135 -0.768 1.00 15.00 H new ATOM 0 HG3 PRO B 929 5.029 -6.197 -2.142 1.00 15.00 H new ATOM 0 HD2 PRO B 929 3.631 -6.496 0.197 1.00 15.00 H new ATOM 0 HD3 PRO B 929 3.991 -7.850 -0.856 1.00 15.00 H new ATOM 618 N PRO B 930 8.406 -6.303 2.082 1.00 15.00 N ATOM 619 CA PRO B 930 9.030 -5.267 2.904 1.00 15.00 C ATOM 620 C PRO B 930 9.149 -3.963 2.121 1.00 15.00 C ATOM 621 O PRO B 930 9.731 -3.939 1.035 1.00 15.00 O ATOM 622 CB PRO B 930 10.417 -5.838 3.237 1.00 15.00 C ATOM 623 CG PRO B 930 10.594 -7.020 2.341 1.00 15.00 C ATOM 624 CD PRO B 930 9.215 -7.526 2.037 1.00 15.00 C ATOM 0 HA PRO B 930 8.453 -5.032 3.798 1.00 15.00 H new ATOM 0 HB2 PRO B 930 11.197 -5.096 3.065 1.00 15.00 H new ATOM 0 HB3 PRO B 930 10.479 -6.129 4.286 1.00 15.00 H new ATOM 0 HG2 PRO B 930 11.116 -6.740 1.426 1.00 15.00 H new ATOM 0 HG3 PRO B 930 11.193 -7.790 2.827 1.00 15.00 H new ATOM 0 HD2 PRO B 930 9.167 -8.008 1.061 1.00 15.00 H new ATOM 0 HD3 PRO B 930 8.882 -8.259 2.771 1.00 15.00 H new ATOM 632 N TYR B 931 8.585 -2.890 2.661 1.00 15.00 N ATOM 633 CA TYR B 931 8.422 -1.663 1.893 1.00 15.00 C ATOM 634 C TYR B 931 9.767 -1.047 1.512 1.00 15.00 C ATOM 635 O TYR B 931 10.583 -0.690 2.362 1.00 15.00 O ATOM 636 CB TYR B 931 7.572 -0.682 2.723 1.00 15.00 C ATOM 637 CG TYR B 931 7.460 0.740 2.187 1.00 15.00 C ATOM 638 CD1 TYR B 931 7.087 1.008 0.873 1.00 15.00 C ATOM 639 CD2 TYR B 931 7.707 1.825 3.025 1.00 15.00 C ATOM 640 CE1 TYR B 931 6.970 2.308 0.414 1.00 15.00 C ATOM 641 CE2 TYR B 931 7.591 3.122 2.574 1.00 15.00 C ATOM 642 CZ TYR B 931 7.223 3.360 1.267 1.00 15.00 C ATOM 643 OH TYR B 931 7.101 4.655 0.814 1.00 15.00 O ATOM 0 H TYR B 931 8.236 -2.844 3.618 1.00 15.00 H new ATOM 0 HA TYR B 931 7.916 -1.890 0.955 1.00 15.00 H new ATOM 0 HB2 TYR B 931 6.567 -1.093 2.813 1.00 15.00 H new ATOM 0 HB3 TYR B 931 7.989 -0.636 3.729 1.00 15.00 H new ATOM 0 HD1 TYR B 931 6.886 0.187 0.200 1.00 15.00 H new ATOM 0 HD2 TYR B 931 7.996 1.646 4.050 1.00 15.00 H new ATOM 0 HE1 TYR B 931 6.681 2.497 -0.609 1.00 15.00 H new ATOM 0 HE2 TYR B 931 7.787 3.948 3.241 1.00 15.00 H new ATOM 0 HH TYR B 931 7.313 5.277 1.541 1.00 15.00 H new ATOM 653 N GLU B 932 9.966 -0.953 0.207 1.00 15.00 N ATOM 654 CA GLU B 932 11.002 -0.139 -0.396 1.00 15.00 C ATOM 655 C GLU B 932 10.294 1.018 -1.068 1.00 15.00 C ATOM 656 O GLU B 932 9.211 0.818 -1.621 1.00 15.00 O ATOM 657 CB GLU B 932 11.804 -0.966 -1.411 1.00 15.00 C ATOM 658 CG GLU B 932 12.884 -0.180 -2.137 1.00 15.00 C ATOM 659 CD GLU B 932 13.873 0.474 -1.195 1.00 15.00 C ATOM 660 OE1 GLU B 932 14.777 -0.227 -0.698 1.00 15.00 O ATOM 661 OE2 GLU B 932 13.757 1.696 -0.960 1.00 15.00 O1- ATOM 0 H GLU B 932 9.397 -1.453 -0.476 1.00 15.00 H new ATOM 0 HA GLU B 932 11.713 0.223 0.346 1.00 15.00 H new ATOM 0 HB2 GLU B 932 12.267 -1.806 -0.894 1.00 15.00 H new ATOM 0 HB3 GLU B 932 11.117 -1.384 -2.147 1.00 15.00 H new ATOM 0 HG2 GLU B 932 13.420 -0.847 -2.812 1.00 15.00 H new ATOM 0 HG3 GLU B 932 12.415 0.587 -2.753 1.00 15.00 H new ATOM 668 N THR B 933 10.857 2.209 -1.048 1.00 15.00 N ATOM 669 CA THR B 933 10.105 3.334 -1.552 1.00 15.00 C ATOM 670 C THR B 933 9.973 3.285 -3.070 1.00 15.00 C ATOM 671 O THR B 933 10.949 3.289 -3.823 1.00 15.00 O ATOM 672 CB THR B 933 10.680 4.690 -1.122 1.00 15.00 C ATOM 673 OG1 THR B 933 11.029 4.651 0.271 1.00 15.00 O ATOM 674 CG2 THR B 933 9.641 5.784 -1.358 1.00 15.00 C ATOM 0 H THR B 933 11.794 2.417 -0.703 1.00 15.00 H new ATOM 0 HA THR B 933 9.115 3.245 -1.104 1.00 15.00 H new ATOM 0 HB THR B 933 11.573 4.904 -1.710 1.00 15.00 H new ATOM 0 HG1 THR B 933 11.397 5.518 0.540 1.00 15.00 H new ATOM 0 HG21 THR B 933 10.050 6.747 -1.052 1.00 15.00 H new ATOM 0 HG22 THR B 933 9.383 5.819 -2.417 1.00 15.00 H new ATOM 0 HG23 THR B 933 8.746 5.568 -0.774 1.00 15.00 H new ATOM 682 N PHE B 934 8.728 3.226 -3.473 1.00 15.00 N ATOM 683 CA PHE B 934 8.308 3.293 -4.854 1.00 15.00 C ATOM 684 C PHE B 934 7.924 4.751 -5.138 1.00 15.00 C ATOM 685 O PHE B 934 8.071 5.594 -4.252 1.00 15.00 O ATOM 686 CB PHE B 934 7.139 2.325 -5.105 1.00 15.00 C ATOM 687 CG PHE B 934 5.880 2.790 -4.462 1.00 15.00 C ATOM 688 CD1 PHE B 934 5.028 3.604 -5.170 1.00 15.00 C ATOM 689 CD2 PHE B 934 5.579 2.475 -3.146 1.00 15.00 C ATOM 690 CE1 PHE B 934 3.906 4.117 -4.591 1.00 15.00 C ATOM 691 CE2 PHE B 934 4.439 2.978 -2.564 1.00 15.00 C ATOM 692 CZ PHE B 934 3.611 3.807 -3.293 1.00 15.00 C ATOM 0 H PHE B 934 7.948 3.126 -2.824 1.00 15.00 H new ATOM 0 HA PHE B 934 9.108 2.988 -5.529 1.00 15.00 H new ATOM 0 HB2 PHE B 934 6.980 2.220 -6.178 1.00 15.00 H new ATOM 0 HB3 PHE B 934 7.398 1.338 -4.723 1.00 15.00 H new ATOM 0 HD1 PHE B 934 5.251 3.840 -6.200 1.00 15.00 H new ATOM 0 HD2 PHE B 934 6.239 1.835 -2.579 1.00 15.00 H new ATOM 0 HE1 PHE B 934 3.253 4.766 -5.155 1.00 15.00 H new ATOM 0 HE2 PHE B 934 4.193 2.726 -1.543 1.00 15.00 H new ATOM 0 HZ PHE B 934 2.722 4.214 -2.834 1.00 15.00 H new ATOM 702 N GLU B 935 7.476 5.053 -6.353 1.00 15.00 N ATOM 703 CA GLU B 935 7.218 6.436 -6.778 1.00 15.00 C ATOM 704 C GLU B 935 6.392 7.226 -5.755 1.00 15.00 C ATOM 705 O GLU B 935 5.485 6.697 -5.111 1.00 15.00 O ATOM 706 CB GLU B 935 6.446 6.430 -8.099 1.00 15.00 C ATOM 707 CG GLU B 935 5.136 5.645 -8.045 1.00 15.00 C ATOM 708 CD GLU B 935 5.279 4.242 -8.605 1.00 15.00 C ATOM 709 OE1 GLU B 935 6.196 3.511 -8.178 1.00 15.00 O ATOM 710 OE2 GLU B 935 4.473 3.871 -9.486 1.00 15.00 O1- ATOM 0 H GLU B 935 7.281 4.355 -7.071 1.00 15.00 H new ATOM 0 HA GLU B 935 8.190 6.918 -6.882 1.00 15.00 H new ATOM 0 HB2 GLU B 935 6.230 7.459 -8.388 1.00 15.00 H new ATOM 0 HB3 GLU B 935 7.080 6.007 -8.878 1.00 15.00 H new ATOM 0 HG2 GLU B 935 4.792 5.588 -7.012 1.00 15.00 H new ATOM 0 HG3 GLU B 935 4.371 6.181 -8.606 1.00 15.00 H new ATOM 717 N ASP B 936 6.715 8.513 -5.653 1.00 15.00 N ATOM 718 CA ASP B 936 6.098 9.419 -4.685 1.00 15.00 C ATOM 719 C ASP B 936 4.574 9.426 -4.805 1.00 15.00 C ATOM 720 O ASP B 936 4.036 9.410 -5.914 1.00 15.00 O ATOM 721 CB ASP B 936 6.641 10.833 -4.899 1.00 15.00 C ATOM 722 CG ASP B 936 6.143 11.815 -3.860 1.00 15.00 C ATOM 723 OD1 ASP B 936 6.607 11.746 -2.702 1.00 15.00 O ATOM 724 OD2 ASP B 936 5.309 12.680 -4.200 1.00 15.00 O1- ATOM 0 H ASP B 936 7.417 8.960 -6.243 1.00 15.00 H new ATOM 0 HA ASP B 936 6.348 9.067 -3.684 1.00 15.00 H new ATOM 0 HB2 ASP B 936 7.730 10.807 -4.875 1.00 15.00 H new ATOM 0 HB3 ASP B 936 6.352 11.182 -5.890 1.00 15.00 H new ATOM 729 N LEU B 937 3.895 9.467 -3.657 1.00 15.00 N ATOM 730 CA LEU B 937 2.431 9.463 -3.611 1.00 15.00 C ATOM 731 C LEU B 937 1.821 10.587 -4.457 1.00 15.00 C ATOM 732 O LEU B 937 1.819 11.758 -4.076 1.00 15.00 O ATOM 733 CB LEU B 937 1.917 9.524 -2.157 1.00 15.00 C ATOM 734 CG LEU B 937 2.828 10.182 -1.100 1.00 15.00 C ATOM 735 CD1 LEU B 937 3.149 11.630 -1.446 1.00 15.00 C ATOM 736 CD2 LEU B 937 2.161 10.120 0.263 1.00 15.00 C ATOM 0 H LEU B 937 4.340 9.504 -2.740 1.00 15.00 H new ATOM 0 HA LEU B 937 2.104 8.519 -4.048 1.00 15.00 H new ATOM 0 HB2 LEU B 937 0.967 10.058 -2.160 1.00 15.00 H new ATOM 0 HB3 LEU B 937 1.709 8.505 -1.832 1.00 15.00 H new ATOM 0 HG LEU B 937 3.767 9.628 -1.083 1.00 15.00 H new ATOM 0 HD11 LEU B 937 3.793 12.054 -0.675 1.00 15.00 H new ATOM 0 HD12 LEU B 937 3.660 11.670 -2.408 1.00 15.00 H new ATOM 0 HD13 LEU B 937 2.224 12.204 -1.503 1.00 15.00 H new ATOM 0 HD21 LEU B 937 2.808 10.586 1.006 1.00 15.00 H new ATOM 0 HD22 LEU B 937 1.209 10.650 0.227 1.00 15.00 H new ATOM 0 HD23 LEU B 937 1.986 9.079 0.536 1.00 15.00 H new HETATM 748 N NH2 B 938 1.312 10.226 -5.625 1.00 15.00 N TER 751 NH2 B 938