USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 271 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 Single : A 514 ASN : amide:sc= -0.051 X(o=-0.051,f=0) USER MOD Single : A 516 HIS : no HD1:sc= -0.205 X(o=-0.21,f=-0.46) USER MOD Single : A 517 TYR OH : rot 179:sc= -1.74! USER MOD Single : A 519 THR OG1 : rot 180:sc= 0 USER MOD Single : A 520 THR OG1 : rot 180:sc= 0 USER MOD Single : A 521 GLN : amide:sc= -0.489 X(o=-0.49,f=-0.79) USER MOD Single : A 534 TYR OH : rot 180:sc= 0 USER MOD Single : A 543 TYR OH : rot 180:sc= 0 USER MOD Single : A 548 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 549 HIS : no HD1:sc= -6.52! C(o=-6.5!,f=-7!) USER MOD Single : A 550 ASN : amide:sc= -0.566 K(o=-0.57,f=-4!) USER MOD Single : A 551 GLN : amide:sc= -5.13! C(o=-5.1!,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.607 -3.239 4.377 1.00 0.00 N ATOM 105 CA ASN A 514 -3.159 -2.689 5.651 1.00 0.00 C ATOM 106 C ASN A 514 -2.832 -1.212 5.513 1.00 0.00 C ATOM 107 O ASN A 514 -3.559 -0.351 6.010 1.00 0.00 O ATOM 108 CB ASN A 514 -1.913 -3.428 6.127 1.00 0.00 C ATOM 109 CG ASN A 514 -2.232 -4.537 7.110 1.00 0.00 C ATOM 110 OD1 ASN A 514 -2.054 -4.381 8.318 1.00 0.00 O ATOM 111 ND2 ASN A 514 -2.708 -5.665 6.595 1.00 0.00 N ATOM 0 HA ASN A 514 -3.964 -2.812 6.375 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.394 -3.849 5.266 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.231 -2.718 6.595 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -2.942 -6.446 7.207 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -2.839 -5.750 5.587 1.00 0.00 H new ATOM 118 N LEU A 515 -1.720 -0.944 4.831 1.00 0.00 N ATOM 119 CA LEU A 515 -1.241 0.414 4.593 1.00 0.00 C ATOM 120 C LEU A 515 -1.535 1.332 5.775 1.00 0.00 C ATOM 121 O LEU A 515 -2.080 2.423 5.615 1.00 0.00 O ATOM 122 CB LEU A 515 -1.860 0.953 3.309 1.00 0.00 C ATOM 123 CG LEU A 515 -3.372 1.180 3.352 1.00 0.00 C ATOM 124 CD1 LEU A 515 -3.695 2.665 3.437 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.040 0.557 2.134 1.00 0.00 C ATOM 0 H LEU A 515 -1.124 -1.667 4.427 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.157 0.385 4.481 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -1.375 1.897 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -1.637 0.258 2.499 1.00 0.00 H new ATOM 0 HG LEU A 515 -3.763 0.696 4.247 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -4.776 2.801 3.466 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -3.252 3.083 4.341 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -3.289 3.176 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -5.115 0.728 2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -3.640 1.011 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -3.844 -0.515 2.120 1.00 0.00 H new ATOM 137 N HIS A 516 -1.172 0.867 6.964 1.00 0.00 N ATOM 138 CA HIS A 516 -1.395 1.623 8.187 1.00 0.00 C ATOM 139 C HIS A 516 -0.106 2.263 8.708 1.00 0.00 C ATOM 140 O HIS A 516 -0.142 3.034 9.667 1.00 0.00 O ATOM 141 CB HIS A 516 -1.998 0.716 9.263 1.00 0.00 C ATOM 142 CG HIS A 516 -3.389 1.102 9.658 1.00 0.00 C ATOM 143 ND1 HIS A 516 -4.259 1.757 8.811 1.00 0.00 N ATOM 144 CD2 HIS A 516 -4.063 0.921 10.818 1.00 0.00 C ATOM 145 CE1 HIS A 516 -5.406 1.962 9.434 1.00 0.00 C ATOM 146 NE2 HIS A 516 -5.314 1.464 10.652 1.00 0.00 N ATOM 0 H HIS A 516 -0.719 -0.036 7.106 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.092 2.427 7.952 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -2.004 -0.312 8.899 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.359 0.738 10.146 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -3.687 0.439 11.709 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -6.272 2.454 9.017 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -6.052 1.480 11.356 1.00 0.00 H new ATOM 155 N TYR A 517 1.035 1.948 8.089 1.00 0.00 N ATOM 156 CA TYR A 517 2.302 2.518 8.536 1.00 0.00 C ATOM 157 C TYR A 517 2.454 3.956 8.051 1.00 0.00 C ATOM 158 O TYR A 517 3.254 4.720 8.592 1.00 0.00 O ATOM 159 CB TYR A 517 3.498 1.653 8.081 1.00 0.00 C ATOM 160 CG TYR A 517 3.917 1.826 6.630 1.00 0.00 C ATOM 161 CD1 TYR A 517 4.267 3.073 6.117 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.969 0.734 5.770 1.00 0.00 C ATOM 163 CE1 TYR A 517 4.646 3.226 4.802 1.00 0.00 C ATOM 164 CE2 TYR A 517 4.350 0.881 4.450 1.00 0.00 C ATOM 165 CZ TYR A 517 4.685 2.129 3.970 1.00 0.00 C ATOM 166 OH TYR A 517 5.065 2.277 2.656 1.00 0.00 O ATOM 0 H TYR A 517 1.105 1.314 7.293 1.00 0.00 H new ATOM 0 HA TYR A 517 2.295 2.527 9.626 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.353 1.882 8.717 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.249 0.605 8.247 1.00 0.00 H new ATOM 0 HD1 TYR A 517 4.241 3.937 6.764 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.707 -0.246 6.141 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.912 4.202 4.424 1.00 0.00 H new ATOM 0 HE2 TYR A 517 4.385 0.022 3.797 1.00 0.00 H new ATOM 0 HH TYR A 517 5.055 1.403 2.212 1.00 0.00 H new ATOM 176 N TRP A 518 1.689 4.316 7.026 1.00 0.00 N ATOM 177 CA TRP A 518 1.740 5.647 6.465 1.00 0.00 C ATOM 178 C TRP A 518 0.484 6.423 6.810 1.00 0.00 C ATOM 179 O TRP A 518 -0.629 5.904 6.721 1.00 0.00 O ATOM 180 CB TRP A 518 1.907 5.577 4.951 1.00 0.00 C ATOM 181 CG TRP A 518 2.610 6.768 4.379 1.00 0.00 C ATOM 182 CD1 TRP A 518 2.067 7.734 3.587 1.00 0.00 C ATOM 183 CD2 TRP A 518 3.986 7.119 4.558 1.00 0.00 C ATOM 184 NE1 TRP A 518 3.021 8.666 3.259 1.00 0.00 N ATOM 185 CE2 TRP A 518 4.207 8.311 3.843 1.00 0.00 C ATOM 186 CE3 TRP A 518 5.050 6.542 5.253 1.00 0.00 C ATOM 187 CZ2 TRP A 518 5.453 8.935 3.805 1.00 0.00 C ATOM 188 CZ3 TRP A 518 6.285 7.161 5.215 1.00 0.00 C ATOM 189 CH2 TRP A 518 6.478 8.346 4.495 1.00 0.00 C ATOM 0 H TRP A 518 1.023 3.693 6.569 1.00 0.00 H new ATOM 0 HA TRP A 518 2.598 6.165 6.894 1.00 0.00 H new ATOM 0 HB2 TRP A 518 2.465 4.676 4.695 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.925 5.486 4.488 1.00 0.00 H new ATOM 0 HD1 TRP A 518 1.037 7.763 3.264 1.00 0.00 H new ATOM 0 HE1 TRP A 518 2.870 9.489 2.675 1.00 0.00 H new ATOM 0 HE3 TRP A 518 4.911 5.628 5.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 5.604 9.850 3.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 7.115 6.723 5.750 1.00 0.00 H new ATOM 0 HH2 TRP A 518 7.456 8.805 4.484 1.00 0.00 H new ATOM 200 N THR A 519 0.692 7.668 7.200 1.00 0.00 N ATOM 201 CA THR A 519 -0.382 8.590 7.574 1.00 0.00 C ATOM 202 C THR A 519 -1.739 8.170 7.006 1.00 0.00 C ATOM 203 O THR A 519 -2.712 8.029 7.748 1.00 0.00 O ATOM 204 CB THR A 519 -0.032 9.995 7.090 1.00 0.00 C ATOM 205 OG1 THR A 519 -1.154 10.856 7.185 1.00 0.00 O ATOM 206 CG2 THR A 519 0.454 10.024 5.656 1.00 0.00 C ATOM 0 H THR A 519 1.623 8.079 7.269 1.00 0.00 H new ATOM 0 HA THR A 519 -0.469 8.572 8.660 1.00 0.00 H new ATOM 0 HB THR A 519 0.775 10.334 7.739 1.00 0.00 H new ATOM 0 HG1 THR A 519 -0.907 11.751 6.871 1.00 0.00 H new ATOM 0 HG21 THR A 519 0.686 11.050 5.371 1.00 0.00 H new ATOM 0 HG22 THR A 519 1.350 9.410 5.563 1.00 0.00 H new ATOM 0 HG23 THR A 519 -0.324 9.633 5.000 1.00 0.00 H new ATOM 214 N THR A 520 -1.798 7.967 5.692 1.00 0.00 N ATOM 215 CA THR A 520 -3.041 7.562 5.041 1.00 0.00 C ATOM 216 C THR A 520 -2.849 7.365 3.537 1.00 0.00 C ATOM 217 O THR A 520 -3.279 6.358 2.975 1.00 0.00 O ATOM 218 CB THR A 520 -4.146 8.598 5.296 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.424 7.995 5.220 1.00 0.00 O ATOM 220 CG2 THR A 520 -4.132 9.761 4.322 1.00 0.00 C ATOM 0 H THR A 520 -1.005 8.076 5.060 1.00 0.00 H new ATOM 0 HA THR A 520 -3.340 6.607 5.473 1.00 0.00 H new ATOM 0 HB THR A 520 -3.944 8.985 6.295 1.00 0.00 H new ATOM 0 HG1 THR A 520 -6.115 8.670 5.387 1.00 0.00 H new ATOM 0 HG21 THR A 520 -4.941 10.450 4.566 1.00 0.00 H new ATOM 0 HG22 THR A 520 -3.178 10.283 4.392 1.00 0.00 H new ATOM 0 HG23 THR A 520 -4.268 9.387 3.307 1.00 0.00 H new ATOM 228 N GLN A 521 -2.218 8.342 2.889 1.00 0.00 N ATOM 229 CA GLN A 521 -1.994 8.282 1.448 1.00 0.00 C ATOM 230 C GLN A 521 -1.417 6.937 1.027 1.00 0.00 C ATOM 231 O GLN A 521 -0.759 6.252 1.810 1.00 0.00 O ATOM 232 CB GLN A 521 -1.064 9.405 0.992 1.00 0.00 C ATOM 233 CG GLN A 521 0.284 9.407 1.691 1.00 0.00 C ATOM 234 CD GLN A 521 1.152 10.580 1.278 1.00 0.00 C ATOM 235 OE1 GLN A 521 1.640 11.333 2.121 1.00 0.00 O ATOM 236 NE2 GLN A 521 1.349 10.740 -0.027 1.00 0.00 N ATOM 0 H GLN A 521 -1.854 9.182 3.338 1.00 0.00 H new ATOM 0 HA GLN A 521 -2.965 8.407 0.968 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -0.905 9.318 -0.083 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -1.554 10.363 1.166 1.00 0.00 H new ATOM 0 HG2 GLN A 521 0.130 9.436 2.770 1.00 0.00 H new ATOM 0 HG3 GLN A 521 0.806 8.477 1.468 1.00 0.00 H new ATOM 0 HE21 GLN A 521 0.925 10.091 -0.690 1.00 0.00 H new ATOM 0 HE22 GLN A 521 1.924 11.511 -0.365 1.00 0.00 H new ATOM 245 N ASP A 522 -1.681 6.571 -0.219 1.00 0.00 N ATOM 246 CA ASP A 522 -1.207 5.311 -0.772 1.00 0.00 C ATOM 247 C ASP A 522 0.288 5.114 -0.528 1.00 0.00 C ATOM 248 O ASP A 522 1.123 5.689 -1.224 1.00 0.00 O ATOM 249 CB ASP A 522 -1.499 5.254 -2.271 1.00 0.00 C ATOM 250 CG ASP A 522 -2.955 4.948 -2.565 1.00 0.00 C ATOM 251 OD1 ASP A 522 -3.542 4.114 -1.844 1.00 0.00 O ATOM 252 OD2 ASP A 522 -3.506 5.540 -3.516 1.00 0.00 O ATOM 0 H ASP A 522 -2.226 7.135 -0.871 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.739 4.506 -0.264 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -1.232 6.207 -2.727 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -0.870 4.492 -2.732 1.00 0.00 H new ATOM 257 N GLU A 523 0.615 4.285 0.459 1.00 0.00 N ATOM 258 CA GLU A 523 2.009 3.998 0.785 1.00 0.00 C ATOM 259 C GLU A 523 2.469 2.730 0.083 1.00 0.00 C ATOM 260 O GLU A 523 2.774 1.722 0.721 1.00 0.00 O ATOM 261 CB GLU A 523 2.205 3.861 2.294 1.00 0.00 C ATOM 262 CG GLU A 523 1.119 3.062 3.007 1.00 0.00 C ATOM 263 CD GLU A 523 1.644 1.789 3.641 1.00 0.00 C ATOM 264 OE1 GLU A 523 2.097 0.896 2.897 1.00 0.00 O ATOM 265 OE2 GLU A 523 1.596 1.686 4.884 1.00 0.00 O ATOM 0 H GLU A 523 -0.064 3.801 1.046 1.00 0.00 H new ATOM 0 HA GLU A 523 2.613 4.836 0.436 1.00 0.00 H new ATOM 0 HB2 GLU A 523 3.168 3.386 2.480 1.00 0.00 H new ATOM 0 HB3 GLU A 523 2.251 4.858 2.733 1.00 0.00 H new ATOM 0 HG2 GLU A 523 0.663 3.684 3.777 1.00 0.00 H new ATOM 0 HG3 GLU A 523 0.333 2.810 2.295 1.00 0.00 H new ATOM 272 N GLY A 524 2.491 2.782 -1.239 1.00 0.00 N ATOM 273 CA GLY A 524 2.884 1.633 -2.023 1.00 0.00 C ATOM 274 C GLY A 524 1.685 0.994 -2.683 1.00 0.00 C ATOM 275 O GLY A 524 1.757 -0.134 -3.172 1.00 0.00 O ATOM 0 H GLY A 524 2.242 3.606 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.604 1.936 -2.783 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.383 0.905 -1.383 1.00 0.00 H new ATOM 279 N ALA A 525 0.573 1.725 -2.678 1.00 0.00 N ATOM 280 CA ALA A 525 -0.674 1.254 -3.263 1.00 0.00 C ATOM 281 C ALA A 525 -0.574 1.104 -4.783 1.00 0.00 C ATOM 282 O ALA A 525 -1.351 1.704 -5.527 1.00 0.00 O ATOM 283 CB ALA A 525 -1.804 2.209 -2.903 1.00 0.00 C ATOM 0 H ALA A 525 0.514 2.657 -2.269 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.882 0.266 -2.852 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.735 1.853 -3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.909 2.256 -1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.577 3.203 -3.289 1.00 0.00 H new ATOM 289 N ALA A 526 0.380 0.298 -5.238 1.00 0.00 N ATOM 290 CA ALA A 526 0.576 0.063 -6.662 1.00 0.00 C ATOM 291 C ALA A 526 0.781 1.364 -7.417 1.00 0.00 C ATOM 292 O ALA A 526 -0.159 1.944 -7.961 1.00 0.00 O ATOM 293 CB ALA A 526 -0.596 -0.711 -7.242 1.00 0.00 C ATOM 0 H ALA A 526 1.032 -0.205 -4.636 1.00 0.00 H new ATOM 0 HA ALA A 526 1.480 -0.534 -6.778 1.00 0.00 H new ATOM 0 HB1 ALA A 526 -0.431 -0.877 -8.307 1.00 0.00 H new ATOM 0 HB2 ALA A 526 -0.684 -1.672 -6.735 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -1.514 -0.140 -7.101 1.00 0.00 H new ATOM 299 N ILE A 527 2.023 1.818 -7.430 1.00 0.00 N ATOM 300 CA ILE A 527 2.384 3.049 -8.094 1.00 0.00 C ATOM 301 C ILE A 527 3.896 3.229 -8.087 1.00 0.00 C ATOM 302 O ILE A 527 4.509 3.476 -9.125 1.00 0.00 O ATOM 303 CB ILE A 527 1.708 4.232 -7.399 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.155 5.564 -8.010 1.00 0.00 C ATOM 305 CG2 ILE A 527 1.998 4.186 -5.914 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.177 6.695 -7.778 1.00 0.00 C ATOM 0 H ILE A 527 2.805 1.341 -6.980 1.00 0.00 H new ATOM 0 HA ILE A 527 2.045 3.005 -9.129 1.00 0.00 H new ATOM 0 HB ILE A 527 0.631 4.156 -7.548 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.123 5.840 -7.591 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.298 5.432 -9.083 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.515 5.030 -5.423 1.00 0.00 H new ATOM 0 HG22 ILE A 527 1.614 3.255 -5.497 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.075 4.239 -5.752 1.00 0.00 H new ATOM 0 HD11 ILE A 527 1.559 7.606 -8.238 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.214 6.440 -8.222 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.052 6.854 -6.707 1.00 0.00 H new ATOM 318 N GLY A 528 4.494 3.084 -6.907 1.00 0.00 N ATOM 319 CA GLY A 528 5.936 3.213 -6.771 1.00 0.00 C ATOM 320 C GLY A 528 6.477 4.594 -7.132 1.00 0.00 C ATOM 321 O GLY A 528 7.595 4.936 -6.746 1.00 0.00 O ATOM 0 H GLY A 528 4.002 2.878 -6.037 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.215 2.983 -5.743 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.418 2.469 -7.406 1.00 0.00 H new ATOM 325 N ALA A 529 5.698 5.390 -7.869 1.00 0.00 N ATOM 326 CA ALA A 529 6.120 6.731 -8.271 1.00 0.00 C ATOM 327 C ALA A 529 7.568 6.739 -8.760 1.00 0.00 C ATOM 328 O ALA A 529 8.297 7.710 -8.550 1.00 0.00 O ATOM 329 CB ALA A 529 5.947 7.705 -7.115 1.00 0.00 C ATOM 0 H ALA A 529 4.770 5.127 -8.199 1.00 0.00 H new ATOM 0 HA ALA A 529 5.487 7.046 -9.101 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.265 8.700 -7.427 1.00 0.00 H new ATOM 0 HB2 ALA A 529 4.899 7.735 -6.818 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.554 7.379 -6.270 1.00 0.00 H new ATOM 335 N ALA A 530 7.977 5.647 -9.405 1.00 0.00 N ATOM 336 CA ALA A 530 9.336 5.506 -9.922 1.00 0.00 C ATOM 337 C ALA A 530 9.611 4.049 -10.248 1.00 0.00 C ATOM 338 O ALA A 530 10.591 3.477 -9.775 1.00 0.00 O ATOM 339 CB ALA A 530 10.358 6.017 -8.909 1.00 0.00 C ATOM 0 H ALA A 530 7.379 4.840 -9.583 1.00 0.00 H new ATOM 0 HA ALA A 530 9.426 6.103 -10.829 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.363 5.902 -9.316 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.169 7.070 -8.701 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.273 5.444 -7.986 1.00 0.00 H new ATOM 345 N TRP A 531 8.716 3.447 -11.037 1.00 0.00 N ATOM 346 CA TRP A 531 8.823 2.036 -11.418 1.00 0.00 C ATOM 347 C TRP A 531 9.540 1.251 -10.353 1.00 0.00 C ATOM 348 O TRP A 531 10.436 0.451 -10.628 1.00 0.00 O ATOM 349 CB TRP A 531 9.532 1.869 -12.754 1.00 0.00 C ATOM 350 CG TRP A 531 10.624 2.866 -12.996 1.00 0.00 C ATOM 351 CD1 TRP A 531 11.676 3.140 -12.175 1.00 0.00 C ATOM 352 CD2 TRP A 531 10.775 3.714 -14.140 1.00 0.00 C ATOM 353 NE1 TRP A 531 12.472 4.111 -12.731 1.00 0.00 N ATOM 354 CE2 TRP A 531 11.940 4.479 -13.940 1.00 0.00 C ATOM 355 CE3 TRP A 531 10.039 3.903 -15.313 1.00 0.00 C ATOM 356 CZ2 TRP A 531 12.385 5.416 -14.870 1.00 0.00 C ATOM 357 CZ3 TRP A 531 10.482 4.833 -16.235 1.00 0.00 C ATOM 358 CH2 TRP A 531 11.646 5.579 -16.009 1.00 0.00 C ATOM 0 H TRP A 531 7.902 3.921 -11.427 1.00 0.00 H new ATOM 0 HA TRP A 531 7.809 1.649 -11.523 1.00 0.00 H new ATOM 0 HB2 TRP A 531 9.953 0.865 -12.807 1.00 0.00 H new ATOM 0 HB3 TRP A 531 8.798 1.949 -13.555 1.00 0.00 H new ATOM 0 HD1 TRP A 531 11.858 2.662 -11.224 1.00 0.00 H new ATOM 0 HE1 TRP A 531 13.320 4.495 -12.313 1.00 0.00 H new ATOM 0 HE3 TRP A 531 9.140 3.333 -15.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 13.282 5.993 -14.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 9.921 4.987 -17.145 1.00 0.00 H new ATOM 0 HH2 TRP A 531 11.966 6.297 -16.749 1.00 0.00 H new ATOM 369 N ILE A 532 9.147 1.514 -9.132 1.00 0.00 N ATOM 370 CA ILE A 532 9.736 0.880 -8.000 1.00 0.00 C ATOM 371 C ILE A 532 8.668 0.464 -6.991 1.00 0.00 C ATOM 372 O ILE A 532 8.967 0.272 -5.820 1.00 0.00 O ATOM 373 CB ILE A 532 10.714 1.863 -7.361 1.00 0.00 C ATOM 374 CG1 ILE A 532 11.545 1.189 -6.266 1.00 0.00 C ATOM 375 CG2 ILE A 532 9.939 3.055 -6.827 1.00 0.00 C ATOM 376 CD1 ILE A 532 12.687 2.042 -5.762 1.00 0.00 C ATOM 0 H ILE A 532 8.407 2.177 -8.904 1.00 0.00 H new ATOM 0 HA ILE A 532 10.258 -0.023 -8.315 1.00 0.00 H new ATOM 0 HB ILE A 532 11.421 2.211 -8.114 1.00 0.00 H new ATOM 0 HG12 ILE A 532 10.893 0.938 -5.429 1.00 0.00 H new ATOM 0 HG13 ILE A 532 11.945 0.251 -6.651 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.630 3.763 -6.369 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.411 3.543 -7.647 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.219 2.717 -6.082 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.232 1.501 -4.988 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.361 2.272 -6.587 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.293 2.969 -5.347 1.00 0.00 H new ATOM 388 N PRO A 533 7.399 0.300 -7.424 1.00 0.00 N ATOM 389 CA PRO A 533 6.336 -0.113 -6.515 1.00 0.00 C ATOM 390 C PRO A 533 6.591 -1.519 -6.002 1.00 0.00 C ATOM 391 O PRO A 533 6.036 -1.946 -4.990 1.00 0.00 O ATOM 392 CB PRO A 533 5.071 -0.071 -7.373 1.00 0.00 C ATOM 393 CG PRO A 533 5.556 -0.179 -8.775 1.00 0.00 C ATOM 394 CD PRO A 533 6.905 0.469 -8.804 1.00 0.00 C ATOM 0 HA PRO A 533 6.264 0.527 -5.635 1.00 0.00 H new ATOM 0 HB2 PRO A 533 4.397 -0.891 -7.124 1.00 0.00 H new ATOM 0 HB3 PRO A 533 4.518 0.855 -7.216 1.00 0.00 H new ATOM 0 HG2 PRO A 533 5.619 -1.222 -9.085 1.00 0.00 H new ATOM 0 HG3 PRO A 533 4.871 0.317 -9.463 1.00 0.00 H new ATOM 0 HD2 PRO A 533 7.565 -0.010 -9.528 1.00 0.00 H new ATOM 0 HD3 PRO A 533 6.839 1.521 -9.080 1.00 0.00 H new ATOM 402 N TYR A 534 7.455 -2.224 -6.722 1.00 0.00 N ATOM 403 CA TYR A 534 7.833 -3.580 -6.382 1.00 0.00 C ATOM 404 C TYR A 534 8.374 -3.636 -4.957 1.00 0.00 C ATOM 405 O TYR A 534 7.840 -4.347 -4.105 1.00 0.00 O ATOM 406 CB TYR A 534 8.887 -4.071 -7.380 1.00 0.00 C ATOM 407 CG TYR A 534 8.398 -4.098 -8.818 1.00 0.00 C ATOM 408 CD1 TYR A 534 8.425 -2.955 -9.628 1.00 0.00 C ATOM 409 CD2 TYR A 534 7.907 -5.276 -9.370 1.00 0.00 C ATOM 410 CE1 TYR A 534 7.976 -3.000 -10.934 1.00 0.00 C ATOM 411 CE2 TYR A 534 7.459 -5.322 -10.676 1.00 0.00 C ATOM 412 CZ TYR A 534 7.496 -4.184 -11.452 1.00 0.00 C ATOM 413 OH TYR A 534 7.050 -4.229 -12.753 1.00 0.00 O ATOM 0 H TYR A 534 7.912 -1.865 -7.560 1.00 0.00 H new ATOM 0 HA TYR A 534 6.958 -4.228 -6.436 1.00 0.00 H new ATOM 0 HB2 TYR A 534 9.764 -3.427 -7.315 1.00 0.00 H new ATOM 0 HB3 TYR A 534 9.206 -5.073 -7.095 1.00 0.00 H new ATOM 0 HD1 TYR A 534 8.802 -2.026 -9.226 1.00 0.00 H new ATOM 0 HD2 TYR A 534 7.875 -6.171 -8.767 1.00 0.00 H new ATOM 0 HE1 TYR A 534 8.001 -2.111 -11.547 1.00 0.00 H new ATOM 0 HE2 TYR A 534 7.081 -6.246 -11.087 1.00 0.00 H new ATOM 0 HH TYR A 534 6.746 -5.136 -12.963 1.00 0.00 H new ATOM 423 N PHE A 535 9.430 -2.868 -4.701 1.00 0.00 N ATOM 424 CA PHE A 535 10.037 -2.817 -3.376 1.00 0.00 C ATOM 425 C PHE A 535 10.250 -1.372 -2.913 1.00 0.00 C ATOM 426 O PHE A 535 10.871 -1.133 -1.878 1.00 0.00 O ATOM 427 CB PHE A 535 11.368 -3.565 -3.375 1.00 0.00 C ATOM 428 CG PHE A 535 11.236 -5.026 -3.701 1.00 0.00 C ATOM 429 CD1 PHE A 535 10.463 -5.859 -2.909 1.00 0.00 C ATOM 430 CD2 PHE A 535 11.885 -5.565 -4.800 1.00 0.00 C ATOM 431 CE1 PHE A 535 10.341 -7.204 -3.207 1.00 0.00 C ATOM 432 CE2 PHE A 535 11.767 -6.907 -5.103 1.00 0.00 C ATOM 433 CZ PHE A 535 10.993 -7.728 -4.306 1.00 0.00 C ATOM 0 H PHE A 535 9.882 -2.273 -5.395 1.00 0.00 H new ATOM 0 HA PHE A 535 9.352 -3.299 -2.678 1.00 0.00 H new ATOM 0 HB2 PHE A 535 12.038 -3.099 -4.098 1.00 0.00 H new ATOM 0 HB3 PHE A 535 11.834 -3.460 -2.395 1.00 0.00 H new ATOM 0 HD1 PHE A 535 9.950 -5.454 -2.049 1.00 0.00 H new ATOM 0 HD2 PHE A 535 12.491 -4.928 -5.427 1.00 0.00 H new ATOM 0 HE1 PHE A 535 9.737 -7.844 -2.581 1.00 0.00 H new ATOM 0 HE2 PHE A 535 12.279 -7.314 -5.962 1.00 0.00 H new ATOM 0 HZ PHE A 535 10.898 -8.778 -4.542 1.00 0.00 H new ATOM 443 N GLY A 536 9.736 -0.415 -3.686 1.00 0.00 N ATOM 444 CA GLY A 536 9.883 0.991 -3.338 1.00 0.00 C ATOM 445 C GLY A 536 9.347 1.299 -1.958 1.00 0.00 C ATOM 446 O GLY A 536 9.980 0.974 -0.963 1.00 0.00 O ATOM 0 H GLY A 536 9.220 -0.589 -4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 536 10.936 1.267 -3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.360 1.602 -4.073 1.00 0.00 H new ATOM 450 N PRO A 537 8.142 1.879 -1.861 1.00 0.00 N ATOM 451 CA PRO A 537 7.505 2.180 -0.579 1.00 0.00 C ATOM 452 C PRO A 537 6.820 0.938 -0.038 1.00 0.00 C ATOM 453 O PRO A 537 5.838 1.009 0.699 1.00 0.00 O ATOM 454 CB PRO A 537 6.468 3.214 -0.980 1.00 0.00 C ATOM 455 CG PRO A 537 6.016 2.702 -2.297 1.00 0.00 C ATOM 456 CD PRO A 537 7.266 2.237 -2.989 1.00 0.00 C ATOM 0 HA PRO A 537 8.194 2.518 0.195 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.650 3.271 -0.262 1.00 0.00 H new ATOM 0 HB3 PRO A 537 6.896 4.213 -1.056 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.304 1.885 -2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.514 3.481 -2.871 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.075 1.384 -3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.702 3.021 -3.608 1.00 0.00 H new ATOM 464 N ALA A 538 7.361 -0.201 -0.435 1.00 0.00 N ATOM 465 CA ALA A 538 6.858 -1.486 -0.047 1.00 0.00 C ATOM 466 C ALA A 538 7.986 -2.280 0.576 1.00 0.00 C ATOM 467 O ALA A 538 7.763 -3.204 1.358 1.00 0.00 O ATOM 468 CB ALA A 538 6.307 -2.210 -1.265 1.00 0.00 C ATOM 0 H ALA A 538 8.176 -0.248 -1.047 1.00 0.00 H new ATOM 0 HA ALA A 538 6.052 -1.371 0.678 1.00 0.00 H new ATOM 0 HB1 ALA A 538 5.926 -3.186 -0.966 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.499 -1.623 -1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 538 7.101 -2.340 -2.001 1.00 0.00 H new ATOM 474 N ALA A 539 9.212 -1.901 0.214 1.00 0.00 N ATOM 475 CA ALA A 539 10.386 -2.571 0.734 1.00 0.00 C ATOM 476 C ALA A 539 11.626 -1.674 0.754 1.00 0.00 C ATOM 477 O ALA A 539 12.741 -2.166 0.924 1.00 0.00 O ATOM 478 CB ALA A 539 10.663 -3.836 -0.054 1.00 0.00 C ATOM 0 H ALA A 539 9.409 -1.138 -0.433 1.00 0.00 H new ATOM 0 HA ALA A 539 10.168 -2.827 1.771 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.548 -4.329 0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 539 9.808 -4.507 0.023 1.00 0.00 H new ATOM 0 HB3 ALA A 539 10.833 -3.583 -1.101 1.00 0.00 H new ATOM 484 N GLU A 540 11.442 -0.362 0.618 1.00 0.00 N ATOM 485 CA GLU A 540 12.576 0.562 0.671 1.00 0.00 C ATOM 486 C GLU A 540 13.011 0.705 2.120 1.00 0.00 C ATOM 487 O GLU A 540 12.962 1.789 2.702 1.00 0.00 O ATOM 488 CB GLU A 540 12.201 1.930 0.115 1.00 0.00 C ATOM 489 CG GLU A 540 11.036 2.585 0.840 1.00 0.00 C ATOM 490 CD GLU A 540 10.407 3.706 0.036 1.00 0.00 C ATOM 491 OE1 GLU A 540 10.542 3.695 -1.206 1.00 0.00 O ATOM 492 OE2 GLU A 540 9.777 4.594 0.648 1.00 0.00 O ATOM 0 H GLU A 540 10.535 0.081 0.473 1.00 0.00 H new ATOM 0 HA GLU A 540 13.387 0.164 0.061 1.00 0.00 H new ATOM 0 HB2 GLU A 540 13.069 2.587 0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 540 11.949 1.827 -0.941 1.00 0.00 H new ATOM 0 HG2 GLU A 540 10.280 1.832 1.060 1.00 0.00 H new ATOM 0 HG3 GLU A 540 11.382 2.978 1.796 1.00 0.00 H new ATOM 499 N GLY A 541 13.371 -0.418 2.710 1.00 0.00 N ATOM 500 CA GLY A 541 13.738 -0.443 4.107 1.00 0.00 C ATOM 501 C GLY A 541 12.528 -0.798 4.951 1.00 0.00 C ATOM 502 O GLY A 541 12.628 -0.988 6.164 1.00 0.00 O ATOM 0 H GLY A 541 13.416 -1.323 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 541 14.533 -1.171 4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 541 14.129 0.529 4.407 1.00 0.00 H new ATOM 506 N ILE A 542 11.375 -0.883 4.281 1.00 0.00 N ATOM 507 CA ILE A 542 10.114 -1.211 4.916 1.00 0.00 C ATOM 508 C ILE A 542 10.089 -2.664 5.389 1.00 0.00 C ATOM 509 O ILE A 542 9.662 -2.951 6.506 1.00 0.00 O ATOM 510 CB ILE A 542 8.941 -0.943 3.940 1.00 0.00 C ATOM 511 CG1 ILE A 542 8.292 0.392 4.275 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.907 -2.059 3.980 1.00 0.00 C ATOM 513 CD1 ILE A 542 7.368 0.891 3.193 1.00 0.00 C ATOM 0 H ILE A 542 11.299 -0.723 3.276 1.00 0.00 H new ATOM 0 HA ILE A 542 10.002 -0.573 5.793 1.00 0.00 H new ATOM 0 HB ILE A 542 9.344 -0.910 2.928 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.732 0.293 5.205 1.00 0.00 H new ATOM 0 HG13 ILE A 542 9.071 1.134 4.449 1.00 0.00 H new ATOM 0 HG21 ILE A 542 7.101 -1.833 3.282 1.00 0.00 H new ATOM 0 HG22 ILE A 542 8.378 -3.001 3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 542 7.501 -2.143 4.988 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.938 1.846 3.494 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.928 1.021 2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.569 0.167 3.035 1.00 0.00 H new ATOM 525 N TYR A 543 10.540 -3.578 4.527 1.00 0.00 N ATOM 526 CA TYR A 543 10.560 -5.007 4.852 1.00 0.00 C ATOM 527 C TYR A 543 11.086 -5.254 6.263 1.00 0.00 C ATOM 528 O TYR A 543 10.716 -6.236 6.908 1.00 0.00 O ATOM 529 CB TYR A 543 11.404 -5.778 3.842 1.00 0.00 C ATOM 530 CG TYR A 543 12.810 -5.258 3.717 1.00 0.00 C ATOM 531 CD1 TYR A 543 13.084 -4.158 2.925 1.00 0.00 C ATOM 532 CD2 TYR A 543 13.858 -5.867 4.389 1.00 0.00 C ATOM 533 CE1 TYR A 543 14.373 -3.672 2.801 1.00 0.00 C ATOM 534 CE2 TYR A 543 15.149 -5.390 4.274 1.00 0.00 C ATOM 535 CZ TYR A 543 15.402 -4.292 3.478 1.00 0.00 C ATOM 536 OH TYR A 543 16.687 -3.814 3.358 1.00 0.00 O ATOM 0 H TYR A 543 10.897 -3.354 3.598 1.00 0.00 H new ATOM 0 HA TYR A 543 9.532 -5.365 4.805 1.00 0.00 H new ATOM 0 HB2 TYR A 543 11.437 -6.828 4.134 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.920 -5.734 2.866 1.00 0.00 H new ATOM 0 HD1 TYR A 543 12.279 -3.671 2.395 1.00 0.00 H new ATOM 0 HD2 TYR A 543 13.662 -6.727 5.012 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.572 -2.813 2.178 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.956 -5.874 4.804 1.00 0.00 H new ATOM 0 HH TYR A 543 17.292 -4.363 3.899 1.00 0.00 H new ATOM 546 N ALA A 544 11.939 -4.352 6.745 1.00 0.00 N ATOM 547 CA ALA A 544 12.497 -4.466 8.090 1.00 0.00 C ATOM 548 C ALA A 544 11.394 -4.634 9.130 1.00 0.00 C ATOM 549 O ALA A 544 11.641 -5.083 10.250 1.00 0.00 O ATOM 550 CB ALA A 544 13.331 -3.242 8.413 1.00 0.00 C ATOM 0 H ALA A 544 12.258 -3.535 6.224 1.00 0.00 H new ATOM 0 HA ALA A 544 13.131 -5.352 8.120 1.00 0.00 H new ATOM 0 HB1 ALA A 544 13.742 -3.337 9.418 1.00 0.00 H new ATOM 0 HB2 ALA A 544 14.146 -3.157 7.694 1.00 0.00 H new ATOM 0 HB3 ALA A 544 12.705 -2.351 8.360 1.00 0.00 H new ATOM 556 N GLU A 545 10.174 -4.280 8.741 1.00 0.00 N ATOM 557 CA GLU A 545 9.015 -4.392 9.611 1.00 0.00 C ATOM 558 C GLU A 545 8.912 -5.811 10.137 1.00 0.00 C ATOM 559 O GLU A 545 8.719 -6.043 11.331 1.00 0.00 O ATOM 560 CB GLU A 545 7.749 -4.035 8.827 1.00 0.00 C ATOM 561 CG GLU A 545 7.702 -4.642 7.428 1.00 0.00 C ATOM 562 CD GLU A 545 7.021 -5.996 7.395 1.00 0.00 C ATOM 563 OE1 GLU A 545 5.809 -6.057 7.677 1.00 0.00 O ATOM 564 OE2 GLU A 545 7.702 -6.995 7.080 1.00 0.00 O ATOM 0 H GLU A 545 9.964 -3.908 7.815 1.00 0.00 H new ATOM 0 HA GLU A 545 9.122 -3.705 10.450 1.00 0.00 H new ATOM 0 HB2 GLU A 545 6.878 -4.371 9.389 1.00 0.00 H new ATOM 0 HB3 GLU A 545 7.677 -2.950 8.745 1.00 0.00 H new ATOM 0 HG2 GLU A 545 7.177 -3.960 6.759 1.00 0.00 H new ATOM 0 HG3 GLU A 545 8.718 -4.743 7.047 1.00 0.00 H new ATOM 571 N GLY A 546 9.074 -6.754 9.225 1.00 0.00 N ATOM 572 CA GLY A 546 9.033 -8.155 9.575 1.00 0.00 C ATOM 573 C GLY A 546 7.815 -8.548 10.398 1.00 0.00 C ATOM 574 O GLY A 546 7.957 -9.145 11.466 1.00 0.00 O ATOM 0 H GLY A 546 9.235 -6.570 8.235 1.00 0.00 H new ATOM 0 HA2 GLY A 546 9.049 -8.749 8.661 1.00 0.00 H new ATOM 0 HA3 GLY A 546 9.934 -8.407 10.134 1.00 0.00 H new ATOM 578 N LEU A 547 6.617 -8.228 9.913 1.00 0.00 N ATOM 579 CA LEU A 547 5.396 -8.577 10.635 1.00 0.00 C ATOM 580 C LEU A 547 4.141 -8.327 9.798 1.00 0.00 C ATOM 581 O LEU A 547 3.229 -9.154 9.779 1.00 0.00 O ATOM 582 CB LEU A 547 5.317 -7.816 11.965 1.00 0.00 C ATOM 583 CG LEU A 547 4.797 -6.379 11.881 1.00 0.00 C ATOM 584 CD1 LEU A 547 4.392 -5.881 13.260 1.00 0.00 C ATOM 585 CD2 LEU A 547 5.852 -5.472 11.273 1.00 0.00 C ATOM 0 H LEU A 547 6.466 -7.734 9.034 1.00 0.00 H new ATOM 0 HA LEU A 547 5.439 -9.646 10.843 1.00 0.00 H new ATOM 0 HB2 LEU A 547 4.674 -8.376 12.644 1.00 0.00 H new ATOM 0 HB3 LEU A 547 6.312 -7.797 12.410 1.00 0.00 H new ATOM 0 HG LEU A 547 3.917 -6.363 11.238 1.00 0.00 H new ATOM 0 HD11 LEU A 547 4.024 -4.858 13.184 1.00 0.00 H new ATOM 0 HD12 LEU A 547 3.606 -6.520 13.661 1.00 0.00 H new ATOM 0 HD13 LEU A 547 5.256 -5.908 13.925 1.00 0.00 H new ATOM 0 HD21 LEU A 547 5.469 -4.453 11.219 1.00 0.00 H new ATOM 0 HD22 LEU A 547 6.748 -5.490 11.893 1.00 0.00 H new ATOM 0 HD23 LEU A 547 6.097 -5.821 10.270 1.00 0.00 H new ATOM 597 N MET A 548 4.090 -7.188 9.110 1.00 0.00 N ATOM 598 CA MET A 548 2.930 -6.853 8.282 1.00 0.00 C ATOM 599 C MET A 548 3.076 -5.482 7.618 1.00 0.00 C ATOM 600 O MET A 548 2.506 -5.239 6.555 1.00 0.00 O ATOM 601 CB MET A 548 1.652 -6.884 9.127 1.00 0.00 C ATOM 602 CG MET A 548 0.819 -8.139 8.921 1.00 0.00 C ATOM 603 SD MET A 548 -0.628 -7.852 7.883 1.00 0.00 S ATOM 604 CE MET A 548 -1.207 -9.528 7.636 1.00 0.00 C ATOM 0 H MET A 548 4.830 -6.486 9.108 1.00 0.00 H new ATOM 0 HA MET A 548 2.868 -7.601 7.492 1.00 0.00 H new ATOM 0 HB2 MET A 548 1.920 -6.805 10.180 1.00 0.00 H new ATOM 0 HB3 MET A 548 1.045 -6.011 8.886 1.00 0.00 H new ATOM 0 HG2 MET A 548 1.440 -8.911 8.467 1.00 0.00 H new ATOM 0 HG3 MET A 548 0.496 -8.519 9.890 1.00 0.00 H new ATOM 0 HE1 MET A 548 -2.100 -9.516 7.011 1.00 0.00 H new ATOM 0 HE2 MET A 548 -0.429 -10.113 7.146 1.00 0.00 H new ATOM 0 HE3 MET A 548 -1.445 -9.977 8.600 1.00 0.00 H new ATOM 614 N HIS A 549 3.834 -4.589 8.248 1.00 0.00 N ATOM 615 CA HIS A 549 4.041 -3.243 7.716 1.00 0.00 C ATOM 616 C HIS A 549 4.545 -3.260 6.267 1.00 0.00 C ATOM 617 O HIS A 549 4.528 -2.231 5.592 1.00 0.00 O ATOM 618 CB HIS A 549 5.016 -2.468 8.605 1.00 0.00 C ATOM 619 CG HIS A 549 4.348 -1.403 9.412 1.00 0.00 C ATOM 620 ND1 HIS A 549 3.003 -1.428 9.712 1.00 0.00 N ATOM 621 CD2 HIS A 549 4.839 -0.275 9.979 1.00 0.00 C ATOM 622 CE1 HIS A 549 2.693 -0.364 10.425 1.00 0.00 C ATOM 623 NE2 HIS A 549 3.789 0.352 10.604 1.00 0.00 N ATOM 0 H HIS A 549 4.316 -4.772 9.128 1.00 0.00 H new ATOM 0 HA HIS A 549 3.072 -2.743 7.716 1.00 0.00 H new ATOM 0 HB2 HIS A 549 5.519 -3.164 9.277 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.786 -2.014 7.981 1.00 0.00 H new ATOM 0 HD2 HIS A 549 5.863 0.067 9.946 1.00 0.00 H new ATOM 0 HE1 HIS A 549 1.710 -0.119 10.799 1.00 0.00 H new ATOM 0 HE2 HIS A 549 3.846 1.229 11.122 1.00 0.00 H new ATOM 632 N ASN A 550 4.986 -4.423 5.787 1.00 0.00 N ATOM 633 CA ASN A 550 5.481 -4.548 4.417 1.00 0.00 C ATOM 634 C ASN A 550 4.337 -4.516 3.395 1.00 0.00 C ATOM 635 O ASN A 550 4.540 -4.816 2.219 1.00 0.00 O ATOM 636 CB ASN A 550 6.279 -5.843 4.262 1.00 0.00 C ATOM 637 CG ASN A 550 5.473 -7.067 4.647 1.00 0.00 C ATOM 638 OD1 ASN A 550 4.278 -6.975 4.925 1.00 0.00 O ATOM 639 ND2 ASN A 550 6.125 -8.224 4.663 1.00 0.00 N ATOM 0 H ASN A 550 5.010 -5.289 6.325 1.00 0.00 H new ATOM 0 HA ASN A 550 6.129 -3.694 4.221 1.00 0.00 H new ATOM 0 HB2 ASN A 550 6.611 -5.940 3.228 1.00 0.00 H new ATOM 0 HB3 ASN A 550 7.174 -5.791 4.881 1.00 0.00 H new ATOM 0 HD21 ASN A 550 5.634 -9.083 4.913 1.00 0.00 H new ATOM 0 HD22 ASN A 550 7.116 -8.254 4.425 1.00 0.00 H new ATOM 646 N GLN A 551 3.139 -4.156 3.854 1.00 0.00 N ATOM 647 CA GLN A 551 1.956 -4.083 2.998 1.00 0.00 C ATOM 648 C GLN A 551 2.219 -3.273 1.727 1.00 0.00 C ATOM 649 O GLN A 551 3.336 -2.818 1.484 1.00 0.00 O ATOM 650 CB GLN A 551 0.811 -3.444 3.779 1.00 0.00 C ATOM 651 CG GLN A 551 1.229 -2.181 4.517 1.00 0.00 C ATOM 652 CD GLN A 551 1.099 -2.306 6.022 1.00 0.00 C ATOM 653 OE1 GLN A 551 0.861 -3.394 6.549 1.00 0.00 O ATOM 654 NE2 GLN A 551 1.257 -1.190 6.724 1.00 0.00 N ATOM 0 H GLN A 551 2.962 -3.907 4.827 1.00 0.00 H new ATOM 0 HA GLN A 551 1.695 -5.098 2.697 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.001 -3.205 3.093 1.00 0.00 H new ATOM 0 HB3 GLN A 551 0.420 -4.165 4.497 1.00 0.00 H new ATOM 0 HG2 GLN A 551 2.263 -1.945 4.265 1.00 0.00 H new ATOM 0 HG3 GLN A 551 0.618 -1.346 4.173 1.00 0.00 H new ATOM 0 HE21 GLN A 551 1.453 -0.310 6.246 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.182 -1.212 7.741 1.00 0.00 H new ATOM 663 N ASP A 552 1.168 -3.096 0.926 1.00 0.00 N ATOM 664 CA ASP A 552 1.262 -2.338 -0.319 1.00 0.00 C ATOM 665 C ASP A 552 0.117 -1.336 -0.431 1.00 0.00 C ATOM 666 O ASP A 552 0.346 -0.134 -0.566 1.00 0.00 O ATOM 667 CB ASP A 552 1.248 -3.285 -1.521 1.00 0.00 C ATOM 668 CG ASP A 552 2.644 -3.671 -1.969 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.359 -2.796 -2.500 1.00 0.00 O ATOM 670 OD2 ASP A 552 3.021 -4.848 -1.789 1.00 0.00 O ATOM 0 H ASP A 552 0.239 -3.469 1.120 1.00 0.00 H new ATOM 0 HA ASP A 552 2.203 -1.789 -0.312 1.00 0.00 H new ATOM 0 HB2 ASP A 552 0.690 -4.185 -1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.722 -2.809 -2.349 1.00 0.00 H new ATOM 675 N GLY A 553 -1.116 -1.833 -0.370 1.00 0.00 N ATOM 676 CA GLY A 553 -2.269 -0.955 -0.465 1.00 0.00 C ATOM 677 C GLY A 553 -3.115 -1.211 -1.698 1.00 0.00 C ATOM 678 O GLY A 553 -3.528 -0.270 -2.373 1.00 0.00 O ATOM 0 H GLY A 553 -1.336 -2.823 -0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -2.887 -1.080 0.424 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.929 0.081 -0.474 1.00 0.00 H new