USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=7 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 Set 1.1: A 514 ASN : amide:sc= -0.92 K(o=-0.92,f=-2.7!) USER MOD Set 1.2: A 548 MET CE :methyl -174:sc= 0 (180deg=0) USER MOD Single : A 516 HIS : no HD1:sc= -0.0904 X(o=-0.09,f=-0.33) USER MOD Single : A 517 TYR OH : rot 161:sc= -1.2 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 :FLIP amide:sc= -0.297 F(o=-1.1,f=-0.3) 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 549 HIS : no HD1:sc= -4! X(o=-4!,f=-3.8) USER MOD Single : A 550 ASN : amide:sc= -2.92 K(o=-2.9,f=-5.7!) USER MOD Single : A 551 GLN : amide:sc= -4 K(o=-4,f=-8.6!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.699 -3.707 3.898 1.00 0.00 N ATOM 105 CA ASN A 514 -3.236 -3.247 5.205 1.00 0.00 C ATOM 106 C ASN A 514 -3.165 -1.730 5.265 1.00 0.00 C ATOM 107 O ASN A 514 -3.923 -1.085 5.988 1.00 0.00 O ATOM 108 CB ASN A 514 -1.847 -3.810 5.476 1.00 0.00 C ATOM 109 CG ASN A 514 -1.879 -5.058 6.336 1.00 0.00 C ATOM 110 OD1 ASN A 514 -1.879 -4.979 7.564 1.00 0.00 O ATOM 111 ND2 ASN A 514 -1.906 -6.220 5.693 1.00 0.00 N ATOM 0 HA ASN A 514 -3.947 -3.594 5.955 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.361 -4.040 4.528 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.241 -3.050 5.969 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -1.928 -7.094 6.219 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -1.905 -6.239 4.673 1.00 0.00 H new ATOM 118 N LEU A 515 -2.226 -1.185 4.497 1.00 0.00 N ATOM 119 CA LEU A 515 -1.993 0.249 4.417 1.00 0.00 C ATOM 120 C LEU A 515 -2.162 0.929 5.772 1.00 0.00 C ATOM 121 O LEU A 515 -2.818 1.963 5.886 1.00 0.00 O ATOM 122 CB LEU A 515 -2.931 0.845 3.378 1.00 0.00 C ATOM 123 CG LEU A 515 -4.403 0.877 3.781 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.835 2.290 4.150 1.00 0.00 C ATOM 125 CD2 LEU A 515 -5.275 0.328 2.663 1.00 0.00 C ATOM 0 H LEU A 515 -1.600 -1.734 3.908 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.960 0.421 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -2.607 1.863 3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -2.835 0.275 2.454 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.527 0.244 4.659 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.888 2.286 4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -4.235 2.647 4.987 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -4.692 2.949 3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -6.321 0.359 2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -5.141 0.933 1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.989 -0.702 2.451 1.00 0.00 H new ATOM 137 N HIS A 516 -1.561 0.335 6.797 1.00 0.00 N ATOM 138 CA HIS A 516 -1.642 0.874 8.147 1.00 0.00 C ATOM 139 C HIS A 516 -0.353 1.594 8.549 1.00 0.00 C ATOM 140 O HIS A 516 -0.297 2.222 9.607 1.00 0.00 O ATOM 141 CB HIS A 516 -1.944 -0.246 9.145 1.00 0.00 C ATOM 142 CG HIS A 516 -3.377 -0.290 9.577 1.00 0.00 C ATOM 143 ND1 HIS A 516 -4.067 0.823 10.012 1.00 0.00 N ATOM 144 CD2 HIS A 516 -4.253 -1.320 9.640 1.00 0.00 C ATOM 145 CE1 HIS A 516 -5.303 0.479 10.324 1.00 0.00 C ATOM 146 NE2 HIS A 516 -5.442 -0.816 10.107 1.00 0.00 N ATOM 0 H HIS A 516 -1.012 -0.521 6.717 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.452 1.604 8.161 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.678 -1.203 8.696 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.311 -0.119 10.024 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -4.054 -2.347 9.373 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -6.070 1.144 10.694 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -6.294 -1.355 10.261 1.00 0.00 H new ATOM 155 N TYR A 517 0.683 1.507 7.713 1.00 0.00 N ATOM 156 CA TYR A 517 1.949 2.165 8.022 1.00 0.00 C ATOM 157 C TYR A 517 1.989 3.572 7.431 1.00 0.00 C ATOM 158 O TYR A 517 2.701 4.444 7.927 1.00 0.00 O ATOM 159 CB TYR A 517 3.139 1.322 7.523 1.00 0.00 C ATOM 160 CG TYR A 517 3.512 1.537 6.066 1.00 0.00 C ATOM 161 CD1 TYR A 517 3.962 2.773 5.616 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.409 0.504 5.142 1.00 0.00 C ATOM 163 CE1 TYR A 517 4.294 2.974 4.294 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.743 0.697 3.816 1.00 0.00 C ATOM 165 CZ TYR A 517 4.183 1.934 3.397 1.00 0.00 C ATOM 166 OH TYR A 517 4.516 2.130 2.077 1.00 0.00 O ATOM 0 H TYR A 517 0.670 0.995 6.831 1.00 0.00 H new ATOM 0 HA TYR A 517 2.030 2.254 9.105 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.008 1.546 8.142 1.00 0.00 H new ATOM 0 HB3 TYR A 517 2.905 0.268 7.671 1.00 0.00 H new ATOM 0 HD1 TYR A 517 4.053 3.591 6.316 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.062 -0.466 5.466 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.640 3.942 3.962 1.00 0.00 H new ATOM 0 HE2 TYR A 517 3.660 -0.117 3.111 1.00 0.00 H new ATOM 0 HH TYR A 517 4.677 1.264 1.648 1.00 0.00 H new ATOM 176 N TRP A 518 1.222 3.786 6.365 1.00 0.00 N ATOM 177 CA TRP A 518 1.169 5.075 5.705 1.00 0.00 C ATOM 178 C TRP A 518 -0.190 5.721 5.900 1.00 0.00 C ATOM 179 O TRP A 518 -1.226 5.107 5.643 1.00 0.00 O ATOM 180 CB TRP A 518 1.467 4.927 4.217 1.00 0.00 C ATOM 181 CG TRP A 518 2.161 6.118 3.634 1.00 0.00 C ATOM 182 CD1 TRP A 518 1.682 6.944 2.662 1.00 0.00 C ATOM 183 CD2 TRP A 518 3.454 6.621 3.989 1.00 0.00 C ATOM 184 NE1 TRP A 518 2.599 7.929 2.384 1.00 0.00 N ATOM 185 CE2 TRP A 518 3.695 7.753 3.187 1.00 0.00 C ATOM 186 CE3 TRP A 518 4.431 6.226 4.906 1.00 0.00 C ATOM 187 CZ2 TRP A 518 4.873 8.491 3.274 1.00 0.00 C ATOM 188 CZ3 TRP A 518 5.600 6.959 4.992 1.00 0.00 C ATOM 189 CH2 TRP A 518 5.812 8.081 4.181 1.00 0.00 C ATOM 0 H TRP A 518 0.627 3.074 5.942 1.00 0.00 H new ATOM 0 HA TRP A 518 1.928 5.716 6.153 1.00 0.00 H new ATOM 0 HB2 TRP A 518 2.085 4.043 4.063 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.533 4.760 3.681 1.00 0.00 H new ATOM 0 HD1 TRP A 518 0.721 6.840 2.180 1.00 0.00 H new ATOM 0 HE1 TRP A 518 2.483 8.670 1.693 1.00 0.00 H new ATOM 0 HE3 TRP A 518 4.276 5.363 5.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 5.039 9.355 2.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 6.363 6.661 5.696 1.00 0.00 H new ATOM 0 HH2 TRP A 518 6.735 8.634 4.273 1.00 0.00 H new ATOM 200 N THR A 519 -0.158 6.964 6.360 1.00 0.00 N ATOM 201 CA THR A 519 -1.359 7.765 6.616 1.00 0.00 C ATOM 202 C THR A 519 -2.605 7.202 5.929 1.00 0.00 C ATOM 203 O THR A 519 -3.605 6.917 6.585 1.00 0.00 O ATOM 204 CB THR A 519 -1.117 9.201 6.154 1.00 0.00 C ATOM 205 OG1 THR A 519 -2.333 9.926 6.104 1.00 0.00 O ATOM 206 CG2 THR A 519 -0.470 9.286 4.788 1.00 0.00 C ATOM 0 H THR A 519 0.711 7.455 6.570 1.00 0.00 H new ATOM 0 HA THR A 519 -1.548 7.735 7.689 1.00 0.00 H new ATOM 0 HB THR A 519 -0.436 9.631 6.888 1.00 0.00 H new ATOM 0 HG1 THR A 519 -2.155 10.843 5.807 1.00 0.00 H new ATOM 0 HG21 THR A 519 -0.325 10.332 4.518 1.00 0.00 H new ATOM 0 HG22 THR A 519 0.495 8.780 4.811 1.00 0.00 H new ATOM 0 HG23 THR A 519 -1.113 8.807 4.050 1.00 0.00 H new ATOM 214 N THR A 520 -2.537 7.041 4.608 1.00 0.00 N ATOM 215 CA THR A 520 -3.667 6.508 3.848 1.00 0.00 C ATOM 216 C THR A 520 -3.345 6.413 2.358 1.00 0.00 C ATOM 217 O THR A 520 -3.617 5.396 1.720 1.00 0.00 O ATOM 218 CB THR A 520 -4.913 7.381 4.056 1.00 0.00 C ATOM 219 OG1 THR A 520 -6.091 6.634 3.810 1.00 0.00 O ATOM 220 CG2 THR A 520 -4.956 8.609 3.166 1.00 0.00 C ATOM 0 H THR A 520 -1.718 7.270 4.045 1.00 0.00 H new ATOM 0 HA THR A 520 -3.866 5.502 4.218 1.00 0.00 H new ATOM 0 HB THR A 520 -4.857 7.713 5.093 1.00 0.00 H new ATOM 0 HG1 THR A 520 -6.875 7.205 3.949 1.00 0.00 H new ATOM 0 HG21 THR A 520 -5.865 9.175 3.371 1.00 0.00 H new ATOM 0 HG22 THR A 520 -4.086 9.234 3.367 1.00 0.00 H new ATOM 0 HG23 THR A 520 -4.948 8.301 2.120 1.00 0.00 H new ATOM 228 N GLN A 521 -2.784 7.489 1.805 1.00 0.00 N ATOM 229 CA GLN A 521 -2.445 7.538 0.385 1.00 0.00 C ATOM 230 C GLN A 521 -1.791 6.245 -0.082 1.00 0.00 C ATOM 231 O GLN A 521 -1.175 5.527 0.704 1.00 0.00 O ATOM 232 CB GLN A 521 -1.516 8.713 0.092 1.00 0.00 C ATOM 233 CG GLN A 521 -0.236 8.699 0.910 1.00 0.00 C ATOM 234 CD GLN A 521 0.522 10.009 0.831 1.00 0.00 C ATOM 235 OE1 GLN A 521 1.038 10.464 1.967 1.00 0.00 O flip ATOM 236 NE2 GLN A 521 0.641 10.607 -0.238 1.00 0.00 N flip ATOM 0 H GLN A 521 -2.555 8.339 2.321 1.00 0.00 H new ATOM 0 HA GLN A 521 -3.378 7.669 -0.163 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -1.260 8.706 -0.967 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -2.050 9.644 0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -0.477 8.486 1.951 1.00 0.00 H new ATOM 0 HG3 GLN A 521 0.406 7.891 0.559 1.00 0.00 H new ATOM 0 HE21 GLN A 521 0.228 10.221 -1.087 1.00 0.00 H new ATOM 0 HE22 GLN A 521 1.152 11.489 -0.275 1.00 0.00 H new ATOM 245 N ASP A 522 -1.937 5.960 -1.370 1.00 0.00 N ATOM 246 CA ASP A 522 -1.369 4.756 -1.960 1.00 0.00 C ATOM 247 C ASP A 522 0.106 4.606 -1.603 1.00 0.00 C ATOM 248 O ASP A 522 0.981 5.127 -2.295 1.00 0.00 O ATOM 249 CB ASP A 522 -1.538 4.782 -3.481 1.00 0.00 C ATOM 250 CG ASP A 522 -2.954 4.454 -3.911 1.00 0.00 C ATOM 251 OD1 ASP A 522 -3.552 3.525 -3.328 1.00 0.00 O ATOM 252 OD2 ASP A 522 -3.466 5.126 -4.832 1.00 0.00 O ATOM 0 H ASP A 522 -2.447 6.550 -2.028 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.905 3.899 -1.553 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -1.266 5.768 -3.857 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -0.849 4.068 -3.933 1.00 0.00 H new ATOM 257 N GLU A 523 0.373 3.890 -0.517 1.00 0.00 N ATOM 258 CA GLU A 523 1.740 3.665 -0.065 1.00 0.00 C ATOM 259 C GLU A 523 2.304 2.395 -0.682 1.00 0.00 C ATOM 260 O GLU A 523 2.573 1.412 0.009 1.00 0.00 O ATOM 261 CB GLU A 523 1.788 3.586 1.456 1.00 0.00 C ATOM 262 CG GLU A 523 0.942 2.467 2.052 1.00 0.00 C ATOM 263 CD GLU A 523 -0.465 2.917 2.394 1.00 0.00 C ATOM 264 OE1 GLU A 523 -1.254 3.164 1.458 1.00 0.00 O ATOM 265 OE2 GLU A 523 -0.778 3.020 3.599 1.00 0.00 O ATOM 0 H GLU A 523 -0.341 3.455 0.067 1.00 0.00 H new ATOM 0 HA GLU A 523 2.354 4.505 -0.389 1.00 0.00 H new ATOM 0 HB2 GLU A 523 2.823 3.449 1.769 1.00 0.00 H new ATOM 0 HB3 GLU A 523 1.454 4.538 1.869 1.00 0.00 H new ATOM 0 HG2 GLU A 523 0.893 1.639 1.345 1.00 0.00 H new ATOM 0 HG3 GLU A 523 1.427 2.090 2.952 1.00 0.00 H new ATOM 272 N GLY A 524 2.453 2.423 -1.994 1.00 0.00 N ATOM 273 CA GLY A 524 2.952 1.274 -2.716 1.00 0.00 C ATOM 274 C GLY A 524 1.857 0.634 -3.535 1.00 0.00 C ATOM 275 O GLY A 524 2.023 -0.467 -4.063 1.00 0.00 O ATOM 0 H GLY A 524 2.235 3.230 -2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.770 1.577 -3.369 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.358 0.547 -2.013 1.00 0.00 H new ATOM 279 N ALA A 525 0.726 1.330 -3.630 1.00 0.00 N ATOM 280 CA ALA A 525 -0.423 0.840 -4.378 1.00 0.00 C ATOM 281 C ALA A 525 -0.156 0.818 -5.884 1.00 0.00 C ATOM 282 O ALA A 525 -0.886 1.433 -6.662 1.00 0.00 O ATOM 283 CB ALA A 525 -1.644 1.696 -4.073 1.00 0.00 C ATOM 0 H ALA A 525 0.583 2.241 -3.194 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.610 -0.187 -4.064 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.500 1.323 -4.636 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.864 1.650 -3.006 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.444 2.729 -4.358 1.00 0.00 H new ATOM 289 N ALA A 526 0.890 0.103 -6.290 1.00 0.00 N ATOM 290 CA ALA A 526 1.248 -0.006 -7.698 1.00 0.00 C ATOM 291 C ALA A 526 1.436 1.361 -8.331 1.00 0.00 C ATOM 292 O ALA A 526 0.516 1.921 -8.928 1.00 0.00 O ATOM 293 CB ALA A 526 0.201 -0.804 -8.456 1.00 0.00 C ATOM 0 H ALA A 526 1.506 -0.411 -5.660 1.00 0.00 H new ATOM 0 HA ALA A 526 2.200 -0.534 -7.757 1.00 0.00 H new ATOM 0 HB1 ALA A 526 0.486 -0.874 -9.506 1.00 0.00 H new ATOM 0 HB2 ALA A 526 0.129 -1.805 -8.032 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -0.765 -0.306 -8.375 1.00 0.00 H new ATOM 299 N ILE A 527 2.636 1.892 -8.180 1.00 0.00 N ATOM 300 CA ILE A 527 2.973 3.191 -8.710 1.00 0.00 C ATOM 301 C ILE A 527 4.459 3.467 -8.524 1.00 0.00 C ATOM 302 O ILE A 527 5.157 3.835 -9.469 1.00 0.00 O ATOM 303 CB ILE A 527 2.143 4.270 -8.012 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.545 5.671 -8.479 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.283 4.131 -6.511 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.478 6.717 -8.241 1.00 0.00 C ATOM 0 H ILE A 527 3.400 1.431 -7.686 1.00 0.00 H new ATOM 0 HA ILE A 527 2.748 3.206 -9.776 1.00 0.00 H new ATOM 0 HB ILE A 527 1.096 4.132 -8.280 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.457 5.970 -7.962 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.778 5.637 -9.543 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.690 4.901 -6.017 1.00 0.00 H new ATOM 0 HG22 ILE A 527 1.929 3.147 -6.202 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.330 4.244 -6.231 1.00 0.00 H new ATOM 0 HD11 ILE A 527 1.832 7.685 -8.596 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.572 6.442 -8.780 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.261 6.779 -7.175 1.00 0.00 H new ATOM 318 N GLY A 528 4.938 3.270 -7.299 1.00 0.00 N ATOM 319 CA GLY A 528 6.346 3.481 -6.996 1.00 0.00 C ATOM 320 C GLY A 528 6.824 4.915 -7.211 1.00 0.00 C ATOM 321 O GLY A 528 7.867 5.301 -6.684 1.00 0.00 O ATOM 0 H GLY A 528 4.374 2.966 -6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.529 3.201 -5.959 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.944 2.814 -7.617 1.00 0.00 H new ATOM 325 N ALA A 529 6.074 5.706 -7.982 1.00 0.00 N ATOM 326 CA ALA A 529 6.441 7.094 -8.257 1.00 0.00 C ATOM 327 C ALA A 529 7.927 7.227 -8.584 1.00 0.00 C ATOM 328 O ALA A 529 8.561 8.221 -8.232 1.00 0.00 O ATOM 329 CB ALA A 529 6.080 7.975 -7.070 1.00 0.00 C ATOM 0 H ALA A 529 5.207 5.406 -8.427 1.00 0.00 H new ATOM 0 HA ALA A 529 5.879 7.423 -9.131 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.358 9.007 -7.285 1.00 0.00 H new ATOM 0 HB2 ALA A 529 5.007 7.918 -6.888 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.617 7.632 -6.186 1.00 0.00 H new ATOM 335 N ALA A 530 8.474 6.212 -9.255 1.00 0.00 N ATOM 336 CA ALA A 530 9.885 6.193 -9.630 1.00 0.00 C ATOM 337 C ALA A 530 10.297 4.778 -10.001 1.00 0.00 C ATOM 338 O ALA A 530 11.259 4.245 -9.452 1.00 0.00 O ATOM 339 CB ALA A 530 10.758 6.707 -8.488 1.00 0.00 C ATOM 0 H ALA A 530 7.954 5.386 -9.551 1.00 0.00 H new ATOM 0 HA ALA A 530 10.024 6.849 -10.489 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.805 6.683 -8.791 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.474 7.731 -8.245 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.620 6.074 -7.611 1.00 0.00 H new ATOM 345 N TRP A 531 9.539 4.167 -10.915 1.00 0.00 N ATOM 346 CA TRP A 531 9.787 2.792 -11.355 1.00 0.00 C ATOM 347 C TRP A 531 10.441 1.993 -10.260 1.00 0.00 C ATOM 348 O TRP A 531 11.409 1.265 -10.476 1.00 0.00 O ATOM 349 CB TRP A 531 10.646 2.751 -12.610 1.00 0.00 C ATOM 350 CG TRP A 531 11.692 3.821 -12.672 1.00 0.00 C ATOM 351 CD1 TRP A 531 12.625 4.106 -11.720 1.00 0.00 C ATOM 352 CD2 TRP A 531 11.917 4.742 -13.745 1.00 0.00 C ATOM 353 NE1 TRP A 531 13.415 5.153 -12.131 1.00 0.00 N ATOM 354 CE2 TRP A 531 13.001 5.559 -13.373 1.00 0.00 C ATOM 355 CE3 TRP A 531 11.308 4.956 -14.985 1.00 0.00 C ATOM 356 CZ2 TRP A 531 13.488 6.572 -14.195 1.00 0.00 C ATOM 357 CZ3 TRP A 531 11.791 5.962 -15.801 1.00 0.00 C ATOM 358 CH2 TRP A 531 12.872 6.758 -15.403 1.00 0.00 C ATOM 0 H TRP A 531 8.740 4.609 -11.369 1.00 0.00 H new ATOM 0 HA TRP A 531 8.820 2.348 -11.592 1.00 0.00 H new ATOM 0 HB2 TRP A 531 11.133 1.778 -12.672 1.00 0.00 H new ATOM 0 HB3 TRP A 531 9.999 2.840 -13.483 1.00 0.00 H new ATOM 0 HD1 TRP A 531 12.728 3.585 -10.780 1.00 0.00 H new ATOM 0 HE1 TRP A 531 14.184 5.561 -11.599 1.00 0.00 H new ATOM 0 HE3 TRP A 531 10.474 4.346 -15.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 14.321 7.188 -13.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 11.327 6.137 -16.761 1.00 0.00 H new ATOM 0 HH2 TRP A 531 13.227 7.535 -16.063 1.00 0.00 H new ATOM 369 N ILE A 532 9.904 2.163 -9.077 1.00 0.00 N ATOM 370 CA ILE A 532 10.412 1.504 -7.920 1.00 0.00 C ATOM 371 C ILE A 532 9.270 0.966 -7.060 1.00 0.00 C ATOM 372 O ILE A 532 9.447 0.734 -5.872 1.00 0.00 O ATOM 373 CB ILE A 532 11.245 2.509 -7.129 1.00 0.00 C ATOM 374 CG1 ILE A 532 12.011 1.828 -5.994 1.00 0.00 C ATOM 375 CG2 ILE A 532 10.333 3.610 -6.616 1.00 0.00 C ATOM 376 CD1 ILE A 532 12.989 2.743 -5.291 1.00 0.00 C ATOM 0 H ILE A 532 9.101 2.766 -8.899 1.00 0.00 H new ATOM 0 HA ILE A 532 11.028 0.656 -8.217 1.00 0.00 H new ATOM 0 HB ILE A 532 11.997 2.950 -7.783 1.00 0.00 H new ATOM 0 HG12 ILE A 532 11.298 1.443 -5.265 1.00 0.00 H new ATOM 0 HG13 ILE A 532 12.552 0.971 -6.395 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.919 4.333 -6.049 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.856 4.110 -7.459 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.568 3.178 -5.971 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.496 2.193 -4.498 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.725 3.108 -6.007 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.452 3.588 -4.860 1.00 0.00 H new ATOM 388 N PRO A 533 8.073 0.740 -7.644 1.00 0.00 N ATOM 389 CA PRO A 533 6.948 0.211 -6.884 1.00 0.00 C ATOM 390 C PRO A 533 7.250 -1.197 -6.403 1.00 0.00 C ATOM 391 O PRO A 533 6.626 -1.710 -5.474 1.00 0.00 O ATOM 392 CB PRO A 533 5.790 0.203 -7.883 1.00 0.00 C ATOM 393 CG PRO A 533 6.437 0.207 -9.223 1.00 0.00 C ATOM 394 CD PRO A 533 7.729 0.947 -9.063 1.00 0.00 C ATOM 0 HA PRO A 533 6.726 0.801 -5.995 1.00 0.00 H new ATOM 0 HB2 PRO A 533 5.161 -0.677 -7.751 1.00 0.00 H new ATOM 0 HB3 PRO A 533 5.149 1.075 -7.752 1.00 0.00 H new ATOM 0 HG2 PRO A 533 6.612 -0.810 -9.573 1.00 0.00 H new ATOM 0 HG3 PRO A 533 5.799 0.693 -9.961 1.00 0.00 H new ATOM 0 HD2 PRO A 533 8.501 0.554 -9.724 1.00 0.00 H new ATOM 0 HD3 PRO A 533 7.617 2.005 -9.298 1.00 0.00 H new ATOM 402 N TYR A 534 8.236 -1.804 -7.053 1.00 0.00 N ATOM 403 CA TYR A 534 8.680 -3.143 -6.731 1.00 0.00 C ATOM 404 C TYR A 534 9.063 -3.234 -5.257 1.00 0.00 C ATOM 405 O TYR A 534 8.485 -4.015 -4.500 1.00 0.00 O ATOM 406 CB TYR A 534 9.872 -3.504 -7.624 1.00 0.00 C ATOM 407 CG TYR A 534 9.548 -3.490 -9.108 1.00 0.00 C ATOM 408 CD1 TYR A 534 9.576 -2.308 -9.858 1.00 0.00 C ATOM 409 CD2 TYR A 534 9.214 -4.668 -9.764 1.00 0.00 C ATOM 410 CE1 TYR A 534 9.278 -2.316 -11.209 1.00 0.00 C ATOM 411 CE2 TYR A 534 8.917 -4.679 -11.113 1.00 0.00 C ATOM 412 CZ TYR A 534 8.950 -3.502 -11.830 1.00 0.00 C ATOM 413 OH TYR A 534 8.655 -3.511 -13.174 1.00 0.00 O ATOM 0 H TYR A 534 8.749 -1.373 -7.822 1.00 0.00 H new ATOM 0 HA TYR A 534 7.870 -3.850 -6.911 1.00 0.00 H new ATOM 0 HB2 TYR A 534 10.684 -2.803 -7.432 1.00 0.00 H new ATOM 0 HB3 TYR A 534 10.234 -4.495 -7.349 1.00 0.00 H new ATOM 0 HD1 TYR A 534 9.834 -1.377 -9.375 1.00 0.00 H new ATOM 0 HD2 TYR A 534 9.186 -5.594 -9.208 1.00 0.00 H new ATOM 0 HE1 TYR A 534 9.302 -1.396 -11.775 1.00 0.00 H new ATOM 0 HE2 TYR A 534 8.660 -5.606 -11.604 1.00 0.00 H new ATOM 0 HH TYR A 534 8.446 -4.426 -13.457 1.00 0.00 H new ATOM 423 N PHE A 535 10.033 -2.419 -4.853 1.00 0.00 N ATOM 424 CA PHE A 535 10.486 -2.395 -3.465 1.00 0.00 C ATOM 425 C PHE A 535 10.555 -0.965 -2.921 1.00 0.00 C ATOM 426 O PHE A 535 11.039 -0.739 -1.812 1.00 0.00 O ATOM 427 CB PHE A 535 11.854 -3.063 -3.344 1.00 0.00 C ATOM 428 CG PHE A 535 11.805 -4.560 -3.463 1.00 0.00 C ATOM 429 CD1 PHE A 535 11.432 -5.161 -4.655 1.00 0.00 C ATOM 430 CD2 PHE A 535 12.132 -5.365 -2.384 1.00 0.00 C ATOM 431 CE1 PHE A 535 11.387 -6.539 -4.767 1.00 0.00 C ATOM 432 CE2 PHE A 535 12.088 -6.742 -2.489 1.00 0.00 C ATOM 433 CZ PHE A 535 11.715 -7.330 -3.683 1.00 0.00 C ATOM 0 H PHE A 535 10.521 -1.766 -5.467 1.00 0.00 H new ATOM 0 HA PHE A 535 9.759 -2.948 -2.870 1.00 0.00 H new ATOM 0 HB2 PHE A 535 12.512 -2.667 -4.117 1.00 0.00 H new ATOM 0 HB3 PHE A 535 12.295 -2.797 -2.383 1.00 0.00 H new ATOM 0 HD1 PHE A 535 11.174 -4.547 -5.505 1.00 0.00 H new ATOM 0 HD2 PHE A 535 12.425 -4.911 -1.449 1.00 0.00 H new ATOM 0 HE1 PHE A 535 11.096 -6.996 -5.701 1.00 0.00 H new ATOM 0 HE2 PHE A 535 12.345 -7.358 -1.640 1.00 0.00 H new ATOM 0 HZ PHE A 535 11.680 -8.406 -3.768 1.00 0.00 H new ATOM 443 N GLY A 536 10.070 -0.002 -3.706 1.00 0.00 N ATOM 444 CA GLY A 536 10.089 1.391 -3.286 1.00 0.00 C ATOM 445 C GLY A 536 9.381 1.599 -1.966 1.00 0.00 C ATOM 446 O GLY A 536 9.922 1.270 -0.918 1.00 0.00 O ATOM 0 H GLY A 536 9.663 -0.163 -4.627 1.00 0.00 H new ATOM 0 HA2 GLY A 536 11.122 1.729 -3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.615 2.006 -4.051 1.00 0.00 H new ATOM 450 N PRO A 537 8.136 2.093 -1.985 1.00 0.00 N ATOM 451 CA PRO A 537 7.341 2.291 -0.774 1.00 0.00 C ATOM 452 C PRO A 537 6.685 0.985 -0.366 1.00 0.00 C ATOM 453 O PRO A 537 5.621 0.960 0.251 1.00 0.00 O ATOM 454 CB PRO A 537 6.289 3.278 -1.249 1.00 0.00 C ATOM 455 CG PRO A 537 6.021 2.803 -2.628 1.00 0.00 C ATOM 456 CD PRO A 537 7.367 2.444 -3.190 1.00 0.00 C ATOM 0 HA PRO A 537 7.915 2.633 0.087 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.394 3.251 -0.627 1.00 0.00 H new ATOM 0 HB3 PRO A 537 6.656 4.304 -1.235 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.353 1.942 -2.625 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.539 3.578 -3.225 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.305 1.609 -3.888 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.817 3.278 -3.729 1.00 0.00 H new ATOM 464 N ALA A 538 7.342 -0.098 -0.740 1.00 0.00 N ATOM 465 CA ALA A 538 6.885 -1.429 -0.463 1.00 0.00 C ATOM 466 C ALA A 538 7.987 -2.183 0.251 1.00 0.00 C ATOM 467 O ALA A 538 7.741 -3.162 0.954 1.00 0.00 O ATOM 468 CB ALA A 538 6.517 -2.127 -1.762 1.00 0.00 C ATOM 0 H ALA A 538 8.223 -0.066 -1.253 1.00 0.00 H new ATOM 0 HA ALA A 538 5.999 -1.397 0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 538 6.170 -3.138 -1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.724 -1.571 -2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 538 7.392 -2.174 -2.410 1.00 0.00 H new ATOM 474 N ALA A 539 9.216 -1.705 0.056 1.00 0.00 N ATOM 475 CA ALA A 539 10.367 -2.326 0.679 1.00 0.00 C ATOM 476 C ALA A 539 11.533 -1.355 0.883 1.00 0.00 C ATOM 477 O ALA A 539 12.652 -1.784 1.164 1.00 0.00 O ATOM 478 CB ALA A 539 10.815 -3.527 -0.128 1.00 0.00 C ATOM 0 H ALA A 539 9.431 -0.895 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 539 10.053 -2.649 1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.681 -3.985 0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 539 10.004 -4.253 -0.181 1.00 0.00 H new ATOM 0 HB3 ALA A 539 11.084 -3.209 -1.135 1.00 0.00 H new ATOM 484 N GLU A 540 11.277 -0.052 0.782 1.00 0.00 N ATOM 485 CA GLU A 540 12.330 0.938 1.009 1.00 0.00 C ATOM 486 C GLU A 540 12.583 1.039 2.504 1.00 0.00 C ATOM 487 O GLU A 540 12.392 2.088 3.118 1.00 0.00 O ATOM 488 CB GLU A 540 11.932 2.306 0.465 1.00 0.00 C ATOM 489 CG GLU A 540 10.646 2.850 1.067 1.00 0.00 C ATOM 490 CD GLU A 540 10.043 3.970 0.241 1.00 0.00 C ATOM 491 OE1 GLU A 540 10.532 4.210 -0.883 1.00 0.00 O ATOM 492 OE2 GLU A 540 9.080 4.608 0.718 1.00 0.00 O ATOM 0 H GLU A 540 10.365 0.339 0.548 1.00 0.00 H new ATOM 0 HA GLU A 540 13.232 0.620 0.486 1.00 0.00 H new ATOM 0 HB2 GLU A 540 12.740 3.013 0.656 1.00 0.00 H new ATOM 0 HB3 GLU A 540 11.817 2.238 -0.617 1.00 0.00 H new ATOM 0 HG2 GLU A 540 9.922 2.041 1.159 1.00 0.00 H new ATOM 0 HG3 GLU A 540 10.847 3.214 2.075 1.00 0.00 H new ATOM 499 N GLY A 541 12.950 -0.086 3.085 1.00 0.00 N ATOM 500 CA GLY A 541 13.152 -0.155 4.515 1.00 0.00 C ATOM 501 C GLY A 541 11.880 -0.625 5.195 1.00 0.00 C ATOM 502 O GLY A 541 11.852 -0.871 6.400 1.00 0.00 O ATOM 0 H GLY A 541 13.114 -0.962 2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 541 13.970 -0.838 4.743 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.439 0.824 4.898 1.00 0.00 H new ATOM 506 N ILE A 542 10.820 -0.744 4.390 1.00 0.00 N ATOM 507 CA ILE A 542 9.517 -1.179 4.854 1.00 0.00 C ATOM 508 C ILE A 542 9.533 -2.653 5.259 1.00 0.00 C ATOM 509 O ILE A 542 9.028 -3.016 6.319 1.00 0.00 O ATOM 510 CB ILE A 542 8.455 -0.935 3.754 1.00 0.00 C ATOM 511 CG1 ILE A 542 7.688 0.344 4.060 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.497 -2.110 3.622 1.00 0.00 C ATOM 513 CD1 ILE A 542 6.897 0.858 2.883 1.00 0.00 C ATOM 0 H ILE A 542 10.852 -0.537 3.392 1.00 0.00 H new ATOM 0 HA ILE A 542 9.259 -0.594 5.737 1.00 0.00 H new ATOM 0 HB ILE A 542 8.972 -0.831 2.800 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.010 0.163 4.894 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.390 1.113 4.381 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.768 -1.899 2.840 1.00 0.00 H new ATOM 0 HG22 ILE A 542 8.057 -3.009 3.363 1.00 0.00 H new ATOM 0 HG23 ILE A 542 6.979 -2.265 4.568 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.374 1.771 3.167 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.573 1.070 2.055 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.172 0.105 2.575 1.00 0.00 H new ATOM 525 N TYR A 543 10.108 -3.498 4.399 1.00 0.00 N ATOM 526 CA TYR A 543 10.183 -4.939 4.657 1.00 0.00 C ATOM 527 C TYR A 543 10.567 -5.233 6.105 1.00 0.00 C ATOM 528 O TYR A 543 10.177 -6.258 6.662 1.00 0.00 O ATOM 529 CB TYR A 543 11.177 -5.606 3.713 1.00 0.00 C ATOM 530 CG TYR A 543 12.560 -5.016 3.788 1.00 0.00 C ATOM 531 CD1 TYR A 543 12.858 -3.840 3.125 1.00 0.00 C ATOM 532 CD2 TYR A 543 13.560 -5.634 4.520 1.00 0.00 C ATOM 533 CE1 TYR A 543 14.124 -3.288 3.186 1.00 0.00 C ATOM 534 CE2 TYR A 543 14.830 -5.093 4.589 1.00 0.00 C ATOM 535 CZ TYR A 543 15.107 -3.919 3.921 1.00 0.00 C ATOM 536 OH TYR A 543 16.369 -3.375 3.986 1.00 0.00 O ATOM 0 H TYR A 543 10.529 -3.209 3.516 1.00 0.00 H new ATOM 0 HA TYR A 543 9.190 -5.350 4.478 1.00 0.00 H new ATOM 0 HB2 TYR A 543 11.230 -6.670 3.946 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.809 -5.522 2.691 1.00 0.00 H new ATOM 0 HD1 TYR A 543 12.089 -3.345 2.550 1.00 0.00 H new ATOM 0 HD2 TYR A 543 13.344 -6.553 5.045 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.342 -2.369 2.662 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.601 -5.587 5.163 1.00 0.00 H new ATOM 0 HH TYR A 543 16.941 -3.942 4.545 1.00 0.00 H new ATOM 546 N ALA A 544 11.319 -4.319 6.716 1.00 0.00 N ATOM 547 CA ALA A 544 11.736 -4.477 8.108 1.00 0.00 C ATOM 548 C ALA A 544 10.538 -4.763 9.009 1.00 0.00 C ATOM 549 O ALA A 544 10.686 -5.274 10.119 1.00 0.00 O ATOM 550 CB ALA A 544 12.453 -3.228 8.582 1.00 0.00 C ATOM 0 H ALA A 544 11.651 -3.464 6.270 1.00 0.00 H new ATOM 0 HA ALA A 544 12.417 -5.326 8.164 1.00 0.00 H new ATOM 0 HB1 ALA A 544 12.759 -3.356 9.620 1.00 0.00 H new ATOM 0 HB2 ALA A 544 13.333 -3.056 7.962 1.00 0.00 H new ATOM 0 HB3 ALA A 544 11.783 -2.372 8.505 1.00 0.00 H new ATOM 556 N GLU A 545 9.349 -4.438 8.511 1.00 0.00 N ATOM 557 CA GLU A 545 8.112 -4.660 9.238 1.00 0.00 C ATOM 558 C GLU A 545 8.024 -6.115 9.660 1.00 0.00 C ATOM 559 O GLU A 545 7.718 -6.433 10.810 1.00 0.00 O ATOM 560 CB GLU A 545 6.922 -4.307 8.340 1.00 0.00 C ATOM 561 CG GLU A 545 7.049 -4.839 6.917 1.00 0.00 C ATOM 562 CD GLU A 545 6.429 -6.209 6.741 1.00 0.00 C ATOM 563 OE1 GLU A 545 5.198 -6.326 6.903 1.00 0.00 O ATOM 564 OE2 GLU A 545 7.172 -7.165 6.436 1.00 0.00 O ATOM 0 H GLU A 545 9.220 -4.014 7.592 1.00 0.00 H new ATOM 0 HA GLU A 545 8.093 -4.028 10.126 1.00 0.00 H new ATOM 0 HB2 GLU A 545 6.011 -4.704 8.787 1.00 0.00 H new ATOM 0 HB3 GLU A 545 6.814 -3.223 8.305 1.00 0.00 H new ATOM 0 HG2 GLU A 545 6.573 -4.140 6.230 1.00 0.00 H new ATOM 0 HG3 GLU A 545 8.103 -4.886 6.645 1.00 0.00 H new ATOM 571 N GLY A 546 8.328 -6.987 8.713 1.00 0.00 N ATOM 572 CA GLY A 546 8.319 -8.409 8.969 1.00 0.00 C ATOM 573 C GLY A 546 7.041 -8.910 9.628 1.00 0.00 C ATOM 574 O GLY A 546 7.101 -9.571 10.665 1.00 0.00 O ATOM 0 H GLY A 546 8.584 -6.730 7.760 1.00 0.00 H new ATOM 0 HA2 GLY A 546 8.462 -8.939 8.027 1.00 0.00 H new ATOM 0 HA3 GLY A 546 9.167 -8.659 9.607 1.00 0.00 H new ATOM 578 N LEU A 547 5.887 -8.611 9.035 1.00 0.00 N ATOM 579 CA LEU A 547 4.616 -9.063 9.597 1.00 0.00 C ATOM 580 C LEU A 547 3.445 -8.809 8.645 1.00 0.00 C ATOM 581 O LEU A 547 2.615 -9.693 8.431 1.00 0.00 O ATOM 582 CB LEU A 547 4.359 -8.403 10.958 1.00 0.00 C ATOM 583 CG LEU A 547 3.767 -6.993 10.918 1.00 0.00 C ATOM 584 CD1 LEU A 547 3.230 -6.604 12.286 1.00 0.00 C ATOM 585 CD2 LEU A 547 4.811 -5.995 10.449 1.00 0.00 C ATOM 0 H LEU A 547 5.805 -8.065 8.177 1.00 0.00 H new ATOM 0 HA LEU A 547 4.691 -10.141 9.739 1.00 0.00 H new ATOM 0 HB2 LEU A 547 3.685 -9.043 11.528 1.00 0.00 H new ATOM 0 HB3 LEU A 547 5.301 -8.365 11.505 1.00 0.00 H new ATOM 0 HG LEU A 547 2.939 -6.983 10.209 1.00 0.00 H new ATOM 0 HD11 LEU A 547 2.812 -5.598 12.240 1.00 0.00 H new ATOM 0 HD12 LEU A 547 2.452 -7.307 12.585 1.00 0.00 H new ATOM 0 HD13 LEU A 547 4.040 -6.628 13.015 1.00 0.00 H new ATOM 0 HD21 LEU A 547 4.375 -4.996 10.426 1.00 0.00 H new ATOM 0 HD22 LEU A 547 5.658 -6.005 11.135 1.00 0.00 H new ATOM 0 HD23 LEU A 547 5.150 -6.266 9.449 1.00 0.00 H new ATOM 597 N MET A 548 3.375 -7.607 8.078 1.00 0.00 N ATOM 598 CA MET A 548 2.292 -7.264 7.155 1.00 0.00 C ATOM 599 C MET A 548 2.452 -5.854 6.583 1.00 0.00 C ATOM 600 O MET A 548 2.000 -5.573 5.472 1.00 0.00 O ATOM 601 CB MET A 548 0.937 -7.383 7.860 1.00 0.00 C ATOM 602 CG MET A 548 0.714 -6.332 8.937 1.00 0.00 C ATOM 603 SD MET A 548 0.003 -7.018 10.445 1.00 0.00 S ATOM 604 CE MET A 548 -1.479 -6.025 10.603 1.00 0.00 C ATOM 0 H MET A 548 4.049 -6.858 8.239 1.00 0.00 H new ATOM 0 HA MET A 548 2.338 -7.969 6.325 1.00 0.00 H new ATOM 0 HB2 MET A 548 0.143 -7.304 7.118 1.00 0.00 H new ATOM 0 HB3 MET A 548 0.856 -8.373 8.309 1.00 0.00 H new ATOM 0 HG2 MET A 548 1.664 -5.853 9.174 1.00 0.00 H new ATOM 0 HG3 MET A 548 0.054 -5.556 8.550 1.00 0.00 H new ATOM 0 HE1 MET A 548 -1.973 -6.256 11.547 1.00 0.00 H new ATOM 0 HE2 MET A 548 -1.213 -4.968 10.582 1.00 0.00 H new ATOM 0 HE3 MET A 548 -2.154 -6.245 9.776 1.00 0.00 H new ATOM 614 N HIS A 549 3.088 -4.968 7.346 1.00 0.00 N ATOM 615 CA HIS A 549 3.295 -3.586 6.916 1.00 0.00 C ATOM 616 C HIS A 549 3.941 -3.502 5.527 1.00 0.00 C ATOM 617 O HIS A 549 3.920 -2.448 4.894 1.00 0.00 O ATOM 618 CB HIS A 549 4.151 -2.842 7.942 1.00 0.00 C ATOM 619 CG HIS A 549 3.369 -1.889 8.788 1.00 0.00 C ATOM 620 ND1 HIS A 549 1.991 -1.885 8.836 1.00 0.00 N ATOM 621 CD2 HIS A 549 3.775 -0.904 9.624 1.00 0.00 C ATOM 622 CE1 HIS A 549 1.584 -0.940 9.660 1.00 0.00 C ATOM 623 NE2 HIS A 549 2.646 -0.330 10.154 1.00 0.00 N ATOM 0 H HIS A 549 3.470 -5.183 8.267 1.00 0.00 H new ATOM 0 HA HIS A 549 2.315 -3.114 6.846 1.00 0.00 H new ATOM 0 HB2 HIS A 549 4.645 -3.568 8.587 1.00 0.00 H new ATOM 0 HB3 HIS A 549 4.936 -2.294 7.421 1.00 0.00 H new ATOM 0 HD2 HIS A 549 4.796 -0.623 9.834 1.00 0.00 H new ATOM 0 HE1 HIS A 549 0.556 -0.704 9.892 1.00 0.00 H new ATOM 0 HE2 HIS A 549 2.630 0.442 10.821 1.00 0.00 H new ATOM 632 N ASN A 550 4.511 -4.612 5.051 1.00 0.00 N ATOM 633 CA ASN A 550 5.148 -4.641 3.737 1.00 0.00 C ATOM 634 C ASN A 550 4.115 -4.749 2.609 1.00 0.00 C ATOM 635 O ASN A 550 4.467 -4.996 1.455 1.00 0.00 O ATOM 636 CB ASN A 550 6.130 -5.811 3.652 1.00 0.00 C ATOM 637 CG ASN A 550 5.479 -7.139 3.986 1.00 0.00 C ATOM 638 OD1 ASN A 550 4.254 -7.244 4.050 1.00 0.00 O ATOM 639 ND2 ASN A 550 6.298 -8.162 4.203 1.00 0.00 N ATOM 0 H ASN A 550 4.543 -5.498 5.555 1.00 0.00 H new ATOM 0 HA ASN A 550 5.687 -3.702 3.612 1.00 0.00 H new ATOM 0 HB2 ASN A 550 6.549 -5.858 2.647 1.00 0.00 H new ATOM 0 HB3 ASN A 550 6.961 -5.635 4.335 1.00 0.00 H new ATOM 0 HD21 ASN A 550 5.918 -9.080 4.433 1.00 0.00 H new ATOM 0 HD22 ASN A 550 7.307 -8.030 4.139 1.00 0.00 H new ATOM 646 N GLN A 551 2.841 -4.567 2.951 1.00 0.00 N ATOM 647 CA GLN A 551 1.748 -4.643 1.985 1.00 0.00 C ATOM 648 C GLN A 551 1.986 -3.732 0.781 1.00 0.00 C ATOM 649 O GLN A 551 3.067 -3.164 0.616 1.00 0.00 O ATOM 650 CB GLN A 551 0.445 -4.239 2.670 1.00 0.00 C ATOM 651 CG GLN A 551 0.452 -2.795 3.143 1.00 0.00 C ATOM 652 CD GLN A 551 -0.118 -1.840 2.110 1.00 0.00 C ATOM 653 OE1 GLN A 551 -1.306 -1.885 1.795 1.00 0.00 O ATOM 654 NE2 GLN A 551 0.732 -0.968 1.579 1.00 0.00 N ATOM 0 H GLN A 551 2.538 -4.363 3.903 1.00 0.00 H new ATOM 0 HA GLN A 551 1.691 -5.669 1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.385 -4.386 1.978 1.00 0.00 H new ATOM 0 HB3 GLN A 551 0.269 -4.895 3.523 1.00 0.00 H new ATOM 0 HG2 GLN A 551 -0.126 -2.715 4.064 1.00 0.00 H new ATOM 0 HG3 GLN A 551 1.474 -2.499 3.381 1.00 0.00 H new ATOM 0 HE21 GLN A 551 1.710 -0.967 1.870 1.00 0.00 H new ATOM 0 HE22 GLN A 551 0.407 -0.300 0.880 1.00 0.00 H new ATOM 663 N ASP A 552 0.955 -3.591 -0.051 1.00 0.00 N ATOM 664 CA ASP A 552 1.023 -2.744 -1.237 1.00 0.00 C ATOM 665 C ASP A 552 -0.039 -1.649 -1.176 1.00 0.00 C ATOM 666 O ASP A 552 0.269 -0.465 -1.307 1.00 0.00 O ATOM 667 CB ASP A 552 0.839 -3.583 -2.503 1.00 0.00 C ATOM 668 CG ASP A 552 2.023 -4.489 -2.775 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.137 -3.965 -2.981 1.00 0.00 O ATOM 670 OD2 ASP A 552 1.836 -5.725 -2.780 1.00 0.00 O ATOM 0 H ASP A 552 0.057 -4.057 0.078 1.00 0.00 H new ATOM 0 HA ASP A 552 2.006 -2.275 -1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 552 -0.063 -4.188 -2.407 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.689 -2.921 -3.356 1.00 0.00 H new ATOM 675 N GLY A 553 -1.292 -2.052 -0.969 1.00 0.00 N ATOM 676 CA GLY A 553 -2.375 -1.087 -0.888 1.00 0.00 C ATOM 677 C GLY A 553 -3.304 -1.133 -2.087 1.00 0.00 C ATOM 678 O GLY A 553 -3.682 -0.091 -2.621 1.00 0.00 O ATOM 0 H GLY A 553 -1.575 -3.026 -0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -2.952 -1.272 0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.955 -0.085 -0.799 1.00 0.00 H new