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 Single : A 514 ASN : amide:sc= -0.0924 X(o=-0.092,f=-0.51) USER MOD Single : A 516 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-2.8!) USER MOD Single : A 517 TYR OH : rot 161:sc= -0.948 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= -0.365 F(o=-1.3,f=-0.36) 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 :FLIP no HE2:sc= -2.89 F(o=-3.5!,f=-2.9) USER MOD Single : A 550 ASN : amide:sc= -2.16 K(o=-2.2,f=-6.3!) USER MOD Single : A 551 GLN : amide:sc= -2.21 K(o=-2.2,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.719 -3.250 4.012 1.00 0.00 N ATOM 105 CA ASN A 514 -3.227 -2.865 5.329 1.00 0.00 C ATOM 106 C ASN A 514 -3.094 -1.357 5.432 1.00 0.00 C ATOM 107 O ASN A 514 -3.810 -0.701 6.188 1.00 0.00 O ATOM 108 CB ASN A 514 -1.861 -3.492 5.567 1.00 0.00 C ATOM 109 CG ASN A 514 -1.933 -4.756 6.403 1.00 0.00 C ATOM 110 OD1 ASN A 514 -1.787 -4.714 7.625 1.00 0.00 O ATOM 111 ND2 ASN A 514 -2.160 -5.888 5.746 1.00 0.00 N ATOM 0 HA ASN A 514 -3.940 -3.214 6.076 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.400 -3.723 4.607 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.216 -2.768 6.065 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -2.220 -6.770 6.255 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -2.275 -5.875 4.733 1.00 0.00 H new ATOM 118 N LEU A 515 -2.157 -0.830 4.649 1.00 0.00 N ATOM 119 CA LEU A 515 -1.872 0.596 4.595 1.00 0.00 C ATOM 120 C LEU A 515 -2.031 1.259 5.959 1.00 0.00 C ATOM 121 O LEU A 515 -2.665 2.306 6.087 1.00 0.00 O ATOM 122 CB LEU A 515 -2.778 1.239 3.556 1.00 0.00 C ATOM 123 CG LEU A 515 -4.259 1.291 3.929 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.673 2.704 4.314 1.00 0.00 C ATOM 125 CD2 LEU A 515 -5.116 0.778 2.781 1.00 0.00 C ATOM 0 H LEU A 515 -1.570 -1.388 4.029 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.831 0.738 4.306 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -2.430 2.255 3.372 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -2.675 0.693 2.619 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.414 0.645 4.793 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.731 2.715 4.575 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -4.085 3.035 5.170 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -4.500 3.376 3.473 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -6.168 0.822 3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -4.951 1.397 1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.844 -0.253 2.556 1.00 0.00 H new ATOM 137 N HIS A 516 -1.449 0.632 6.974 1.00 0.00 N ATOM 138 CA HIS A 516 -1.521 1.145 8.334 1.00 0.00 C ATOM 139 C HIS A 516 -0.219 1.830 8.753 1.00 0.00 C ATOM 140 O HIS A 516 -0.153 2.434 9.823 1.00 0.00 O ATOM 141 CB HIS A 516 -1.843 0.011 9.308 1.00 0.00 C ATOM 142 CG HIS A 516 -3.285 -0.392 9.304 1.00 0.00 C ATOM 143 ND1 HIS A 516 -4.250 0.271 8.574 1.00 0.00 N ATOM 144 CD2 HIS A 516 -3.926 -1.398 9.946 1.00 0.00 C ATOM 145 CE1 HIS A 516 -5.421 -0.309 8.768 1.00 0.00 C ATOM 146 NE2 HIS A 516 -5.252 -1.324 9.595 1.00 0.00 N ATOM 0 H HIS A 516 -0.921 -0.235 6.879 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.316 1.890 8.361 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.232 -0.856 9.058 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.563 0.318 10.316 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -3.478 -2.123 10.610 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -6.358 -0.004 8.325 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -5.987 -1.952 9.921 1.00 0.00 H new ATOM 155 N TYR A 517 0.818 1.739 7.919 1.00 0.00 N ATOM 156 CA TYR A 517 2.095 2.364 8.245 1.00 0.00 C ATOM 157 C TYR A 517 2.172 3.778 7.674 1.00 0.00 C ATOM 158 O TYR A 517 2.897 4.628 8.190 1.00 0.00 O ATOM 159 CB TYR A 517 3.271 1.501 7.744 1.00 0.00 C ATOM 160 CG TYR A 517 3.660 1.728 6.294 1.00 0.00 C ATOM 161 CD1 TYR A 517 4.149 2.956 5.866 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.536 0.711 5.355 1.00 0.00 C ATOM 163 CE1 TYR A 517 4.498 3.167 4.550 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.886 0.914 4.034 1.00 0.00 C ATOM 165 CZ TYR A 517 4.365 2.144 3.636 1.00 0.00 C ATOM 166 OH TYR A 517 4.714 2.349 2.321 1.00 0.00 O ATOM 0 H TYR A 517 0.798 1.246 7.026 1.00 0.00 H new ATOM 0 HA TYR A 517 2.169 2.437 9.330 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.140 1.697 8.373 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.013 0.450 7.875 1.00 0.00 H new ATOM 0 HD1 TYR A 517 4.258 3.760 6.578 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.160 -0.253 5.663 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.874 4.130 4.236 1.00 0.00 H new ATOM 0 HE2 TYR A 517 3.785 0.113 3.317 1.00 0.00 H new ATOM 0 HH TYR A 517 4.854 1.485 1.881 1.00 0.00 H new ATOM 176 N TRP A 518 1.422 4.022 6.604 1.00 0.00 N ATOM 177 CA TRP A 518 1.405 5.321 5.961 1.00 0.00 C ATOM 178 C TRP A 518 0.058 5.995 6.154 1.00 0.00 C ATOM 179 O TRP A 518 -0.988 5.409 5.876 1.00 0.00 O ATOM 180 CB TRP A 518 1.712 5.187 4.474 1.00 0.00 C ATOM 181 CG TRP A 518 2.424 6.379 3.911 1.00 0.00 C ATOM 182 CD1 TRP A 518 1.954 7.231 2.957 1.00 0.00 C ATOM 183 CD2 TRP A 518 3.728 6.850 4.267 1.00 0.00 C ATOM 184 NE1 TRP A 518 2.887 8.205 2.695 1.00 0.00 N ATOM 185 CE2 TRP A 518 3.984 7.993 3.487 1.00 0.00 C ATOM 186 CE3 TRP A 518 4.703 6.419 5.171 1.00 0.00 C ATOM 187 CZ2 TRP A 518 5.176 8.709 3.582 1.00 0.00 C ATOM 188 CZ3 TRP A 518 5.885 7.130 5.265 1.00 0.00 C ATOM 189 CH2 TRP A 518 6.112 8.263 4.474 1.00 0.00 C ATOM 0 H TRP A 518 0.816 3.329 6.165 1.00 0.00 H new ATOM 0 HA TRP A 518 2.175 5.938 6.424 1.00 0.00 H new ATOM 0 HB2 TRP A 518 2.322 4.298 4.314 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.780 5.037 3.929 1.00 0.00 H new ATOM 0 HD1 TRP A 518 0.990 7.152 2.477 1.00 0.00 H new ATOM 0 HE1 TRP A 518 2.780 8.963 2.020 1.00 0.00 H new ATOM 0 HE3 TRP A 518 4.536 5.546 5.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 5.354 9.584 2.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 6.646 6.806 5.960 1.00 0.00 H new ATOM 0 HH2 TRP A 518 7.046 8.796 4.570 1.00 0.00 H new ATOM 200 N THR A 519 0.114 7.229 6.637 1.00 0.00 N ATOM 201 CA THR A 519 -1.071 8.052 6.895 1.00 0.00 C ATOM 202 C THR A 519 -2.325 7.527 6.192 1.00 0.00 C ATOM 203 O THR A 519 -3.336 7.256 6.839 1.00 0.00 O ATOM 204 CB THR A 519 -0.796 9.488 6.454 1.00 0.00 C ATOM 205 OG1 THR A 519 -1.994 10.241 6.408 1.00 0.00 O ATOM 206 CG2 THR A 519 -0.140 9.578 5.092 1.00 0.00 C ATOM 0 H THR A 519 0.991 7.697 6.865 1.00 0.00 H new ATOM 0 HA THR A 519 -1.267 8.011 7.966 1.00 0.00 H new ATOM 0 HB THR A 519 -0.110 9.892 7.198 1.00 0.00 H new ATOM 0 HG1 THR A 519 -1.794 11.158 6.125 1.00 0.00 H new ATOM 0 HG21 THR A 519 0.028 10.624 4.838 1.00 0.00 H new ATOM 0 HG22 THR A 519 0.814 9.051 5.112 1.00 0.00 H new ATOM 0 HG23 THR A 519 -0.790 9.123 4.344 1.00 0.00 H new ATOM 214 N THR A 520 -2.253 7.382 4.870 1.00 0.00 N ATOM 215 CA THR A 520 -3.390 6.886 4.096 1.00 0.00 C ATOM 216 C THR A 520 -3.063 6.800 2.607 1.00 0.00 C ATOM 217 O THR A 520 -3.350 5.795 1.957 1.00 0.00 O ATOM 218 CB THR A 520 -4.617 7.786 4.308 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.811 7.071 4.047 1.00 0.00 O ATOM 220 CG2 THR A 520 -4.626 9.024 3.430 1.00 0.00 C ATOM 0 H THR A 520 -1.425 7.599 4.315 1.00 0.00 H new ATOM 0 HA THR A 520 -3.614 5.880 4.452 1.00 0.00 H new ATOM 0 HB THR A 520 -4.559 8.104 5.349 1.00 0.00 H new ATOM 0 HG1 THR A 520 -6.582 7.659 4.189 1.00 0.00 H new ATOM 0 HG21 THR A 520 -5.522 9.610 3.636 1.00 0.00 H new ATOM 0 HG22 THR A 520 -3.742 9.626 3.641 1.00 0.00 H new ATOM 0 HG23 THR A 520 -4.620 8.726 2.381 1.00 0.00 H new ATOM 228 N GLN A 521 -2.479 7.869 2.068 1.00 0.00 N ATOM 229 CA GLN A 521 -2.132 7.927 0.650 1.00 0.00 C ATOM 230 C GLN A 521 -1.497 6.628 0.172 1.00 0.00 C ATOM 231 O GLN A 521 -0.897 5.890 0.954 1.00 0.00 O ATOM 232 CB GLN A 521 -1.182 9.091 0.372 1.00 0.00 C ATOM 233 CG GLN A 521 0.094 9.046 1.194 1.00 0.00 C ATOM 234 CD GLN A 521 0.910 10.319 1.071 1.00 0.00 C ATOM 235 OE1 GLN A 521 1.085 11.020 2.186 1.00 0.00 O flip ATOM 236 NE2 GLN A 521 1.378 10.668 -0.012 1.00 0.00 N flip ATOM 0 H GLN A 521 -2.236 8.708 2.594 1.00 0.00 H new ATOM 0 HA GLN A 521 -3.061 8.079 0.100 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -0.922 9.092 -0.687 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -1.701 10.028 0.573 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -0.158 8.880 2.241 1.00 0.00 H new ATOM 0 HG3 GLN A 521 0.699 8.198 0.873 1.00 0.00 H new ATOM 0 HE21 GLN A 521 1.219 10.099 -0.843 1.00 0.00 H new ATOM 0 HE22 GLN A 521 1.925 11.526 -0.078 1.00 0.00 H new ATOM 245 N ASP A 522 -1.641 6.359 -1.120 1.00 0.00 N ATOM 246 CA ASP A 522 -1.089 5.151 -1.720 1.00 0.00 C ATOM 247 C ASP A 522 0.382 4.976 -1.356 1.00 0.00 C ATOM 248 O ASP A 522 1.269 5.492 -2.038 1.00 0.00 O ATOM 249 CB ASP A 522 -1.248 5.196 -3.240 1.00 0.00 C ATOM 250 CG ASP A 522 -2.671 4.912 -3.683 1.00 0.00 C ATOM 251 OD1 ASP A 522 -3.586 5.011 -2.838 1.00 0.00 O ATOM 252 OD2 ASP A 522 -2.870 4.591 -4.873 1.00 0.00 O ATOM 0 H ASP A 522 -2.137 6.964 -1.774 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.641 4.298 -1.326 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -0.946 6.178 -3.605 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -0.577 4.467 -3.694 1.00 0.00 H new ATOM 257 N GLU A 523 0.633 4.243 -0.277 1.00 0.00 N ATOM 258 CA GLU A 523 1.994 3.995 0.180 1.00 0.00 C ATOM 259 C GLU A 523 2.549 2.731 -0.459 1.00 0.00 C ATOM 260 O GLU A 523 2.806 1.734 0.215 1.00 0.00 O ATOM 261 CB GLU A 523 2.030 3.882 1.699 1.00 0.00 C ATOM 262 CG GLU A 523 1.160 2.767 2.265 1.00 0.00 C ATOM 263 CD GLU A 523 -0.241 3.233 2.608 1.00 0.00 C ATOM 264 OE1 GLU A 523 -1.020 3.511 1.673 1.00 0.00 O ATOM 265 OE2 GLU A 523 -0.558 3.320 3.813 1.00 0.00 O ATOM 0 H GLU A 523 -0.090 3.810 0.298 1.00 0.00 H new ATOM 0 HA GLU A 523 2.619 4.836 -0.121 1.00 0.00 H new ATOM 0 HB2 GLU A 523 3.060 3.719 2.015 1.00 0.00 H new ATOM 0 HB3 GLU A 523 1.710 4.831 2.130 1.00 0.00 H new ATOM 0 HG2 GLU A 523 1.101 1.955 1.540 1.00 0.00 H new ATOM 0 HG3 GLU A 523 1.633 2.362 3.160 1.00 0.00 H new ATOM 272 N GLY A 524 2.706 2.783 -1.769 1.00 0.00 N ATOM 273 CA GLY A 524 3.199 1.644 -2.509 1.00 0.00 C ATOM 274 C GLY A 524 2.086 0.991 -3.294 1.00 0.00 C ATOM 275 O GLY A 524 2.231 -0.127 -3.787 1.00 0.00 O ATOM 0 H GLY A 524 2.498 3.603 -2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.991 1.961 -3.187 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.638 0.921 -1.822 1.00 0.00 H new ATOM 279 N ALA A 525 0.963 1.699 -3.394 1.00 0.00 N ATOM 280 CA ALA A 525 -0.204 1.203 -4.110 1.00 0.00 C ATOM 281 C ALA A 525 0.046 1.105 -5.616 1.00 0.00 C ATOM 282 O ALA A 525 -0.679 1.697 -6.416 1.00 0.00 O ATOM 283 CB ALA A 525 -1.402 2.101 -3.832 1.00 0.00 C ATOM 0 H ALA A 525 0.839 2.625 -2.984 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.411 0.196 -3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.272 1.725 -4.371 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.612 2.107 -2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.181 3.115 -4.164 1.00 0.00 H new ATOM 289 N ALA A 526 1.070 0.347 -5.997 1.00 0.00 N ATOM 290 CA ALA A 526 1.411 0.160 -7.401 1.00 0.00 C ATOM 291 C ALA A 526 1.627 1.487 -8.104 1.00 0.00 C ATOM 292 O ALA A 526 0.714 2.043 -8.715 1.00 0.00 O ATOM 293 CB ALA A 526 0.338 -0.650 -8.109 1.00 0.00 C ATOM 0 H ALA A 526 1.680 -0.150 -5.348 1.00 0.00 H new ATOM 0 HA ALA A 526 2.350 -0.393 -7.441 1.00 0.00 H new ATOM 0 HB1 ALA A 526 0.611 -0.779 -9.156 1.00 0.00 H new ATOM 0 HB2 ALA A 526 0.248 -1.627 -7.635 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -0.616 -0.126 -8.044 1.00 0.00 H new ATOM 299 N ILE A 527 2.845 1.989 -8.001 1.00 0.00 N ATOM 300 CA ILE A 527 3.209 3.247 -8.603 1.00 0.00 C ATOM 301 C ILE A 527 4.701 3.501 -8.435 1.00 0.00 C ATOM 302 O ILE A 527 5.404 3.794 -9.402 1.00 0.00 O ATOM 303 CB ILE A 527 2.404 4.382 -7.967 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.829 5.744 -8.521 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.553 4.332 -6.461 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.814 6.840 -8.276 1.00 0.00 C ATOM 0 H ILE A 527 3.605 1.532 -7.497 1.00 0.00 H new ATOM 0 HA ILE A 527 2.982 3.207 -9.668 1.00 0.00 H new ATOM 0 HB ILE A 527 1.352 4.248 -8.220 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.778 6.031 -8.068 1.00 0.00 H new ATOM 0 HG13 ILE A 527 3.002 5.653 -9.593 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.978 5.142 -6.011 1.00 0.00 H new ATOM 0 HG22 ILE A 527 2.184 3.376 -6.090 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.604 4.442 -6.196 1.00 0.00 H new ATOM 0 HD11 ILE A 527 2.182 7.777 -8.695 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.870 6.575 -8.752 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.658 6.959 -7.204 1.00 0.00 H new ATOM 318 N GLY A 528 5.181 3.364 -7.199 1.00 0.00 N ATOM 319 CA GLY A 528 6.595 3.561 -6.908 1.00 0.00 C ATOM 320 C GLY A 528 7.120 4.954 -7.253 1.00 0.00 C ATOM 321 O GLY A 528 8.166 5.358 -6.749 1.00 0.00 O ATOM 0 H GLY A 528 4.612 3.118 -6.389 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.765 3.374 -5.848 1.00 0.00 H new ATOM 0 HA3 GLY A 528 7.174 2.820 -7.460 1.00 0.00 H new ATOM 325 N ALA A 529 6.403 5.691 -8.105 1.00 0.00 N ATOM 326 CA ALA A 529 6.815 7.036 -8.502 1.00 0.00 C ATOM 327 C ALA A 529 8.317 7.107 -8.782 1.00 0.00 C ATOM 328 O ALA A 529 8.966 8.101 -8.458 1.00 0.00 O ATOM 329 CB ALA A 529 6.429 8.039 -7.426 1.00 0.00 C ATOM 0 H ALA A 529 5.532 5.376 -8.533 1.00 0.00 H new ATOM 0 HA ALA A 529 6.296 7.285 -9.428 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.740 9.038 -7.731 1.00 0.00 H new ATOM 0 HB2 ALA A 529 5.348 8.023 -7.285 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.921 7.776 -6.490 1.00 0.00 H new ATOM 335 N ALA A 530 8.862 6.043 -9.380 1.00 0.00 N ATOM 336 CA ALA A 530 10.285 5.970 -9.698 1.00 0.00 C ATOM 337 C ALA A 530 10.685 4.523 -9.924 1.00 0.00 C ATOM 338 O ALA A 530 11.586 4.015 -9.259 1.00 0.00 O ATOM 339 CB ALA A 530 11.127 6.571 -8.576 1.00 0.00 C ATOM 0 H ALA A 530 8.331 5.216 -9.654 1.00 0.00 H new ATOM 0 HA ALA A 530 10.465 6.545 -10.606 1.00 0.00 H new ATOM 0 HB1 ALA A 530 12.183 6.504 -8.838 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.853 7.617 -8.436 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.947 6.022 -7.652 1.00 0.00 H new ATOM 345 N TRP A 531 9.985 3.856 -10.847 1.00 0.00 N ATOM 346 CA TRP A 531 10.237 2.446 -11.154 1.00 0.00 C ATOM 347 C TRP A 531 10.773 1.741 -9.942 1.00 0.00 C ATOM 348 O TRP A 531 11.756 1.005 -10.001 1.00 0.00 O ATOM 349 CB TRP A 531 11.202 2.295 -12.318 1.00 0.00 C ATOM 350 CG TRP A 531 12.250 3.360 -12.389 1.00 0.00 C ATOM 351 CD1 TRP A 531 13.116 3.710 -11.402 1.00 0.00 C ATOM 352 CD2 TRP A 531 12.545 4.208 -13.505 1.00 0.00 C ATOM 353 NE1 TRP A 531 13.934 4.728 -11.828 1.00 0.00 N ATOM 354 CE2 TRP A 531 13.604 5.050 -13.118 1.00 0.00 C ATOM 355 CE3 TRP A 531 12.018 4.336 -14.794 1.00 0.00 C ATOM 356 CZ2 TRP A 531 14.144 6.007 -13.974 1.00 0.00 C ATOM 357 CZ3 TRP A 531 12.556 5.286 -15.642 1.00 0.00 C ATOM 358 CH2 TRP A 531 13.610 6.109 -15.229 1.00 0.00 C ATOM 0 H TRP A 531 9.235 4.274 -11.397 1.00 0.00 H new ATOM 0 HA TRP A 531 9.290 1.991 -11.444 1.00 0.00 H new ATOM 0 HB2 TRP A 531 11.692 1.324 -12.246 1.00 0.00 H new ATOM 0 HB3 TRP A 531 10.634 2.297 -13.248 1.00 0.00 H new ATOM 0 HD1 TRP A 531 13.155 3.254 -10.424 1.00 0.00 H new ATOM 0 HE1 TRP A 531 14.667 5.172 -11.274 1.00 0.00 H new ATOM 0 HE3 TRP A 531 11.205 3.704 -15.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 14.955 6.646 -13.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 12.156 5.395 -16.639 1.00 0.00 H new ATOM 0 HH2 TRP A 531 14.010 6.840 -15.916 1.00 0.00 H new ATOM 369 N ILE A 532 10.116 2.005 -8.838 1.00 0.00 N ATOM 370 CA ILE A 532 10.490 1.450 -7.583 1.00 0.00 C ATOM 371 C ILE A 532 9.253 0.980 -6.818 1.00 0.00 C ATOM 372 O ILE A 532 9.282 0.864 -5.603 1.00 0.00 O ATOM 373 CB ILE A 532 11.238 2.522 -6.788 1.00 0.00 C ATOM 374 CG1 ILE A 532 11.773 1.966 -5.463 1.00 0.00 C ATOM 375 CG2 ILE A 532 10.316 3.708 -6.556 1.00 0.00 C ATOM 376 CD1 ILE A 532 13.283 1.930 -5.373 1.00 0.00 C ATOM 0 H ILE A 532 9.302 2.618 -8.797 1.00 0.00 H new ATOM 0 HA ILE A 532 11.135 0.584 -7.735 1.00 0.00 H new ATOM 0 HB ILE A 532 12.103 2.850 -7.364 1.00 0.00 H new ATOM 0 HG12 ILE A 532 11.385 2.572 -4.644 1.00 0.00 H new ATOM 0 HG13 ILE A 532 11.387 0.956 -5.323 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.845 4.475 -5.990 1.00 0.00 H new ATOM 0 HG22 ILE A 532 10.002 4.118 -7.516 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.439 3.383 -5.996 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.580 1.524 -4.406 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.680 1.300 -6.169 1.00 0.00 H new ATOM 0 HD13 ILE A 532 13.678 2.940 -5.479 1.00 0.00 H new ATOM 388 N PRO A 533 8.133 0.696 -7.515 1.00 0.00 N ATOM 389 CA PRO A 533 6.918 0.239 -6.852 1.00 0.00 C ATOM 390 C PRO A 533 7.070 -1.179 -6.336 1.00 0.00 C ATOM 391 O PRO A 533 6.368 -1.607 -5.420 1.00 0.00 O ATOM 392 CB PRO A 533 5.864 0.285 -7.956 1.00 0.00 C ATOM 393 CG PRO A 533 6.636 0.113 -9.214 1.00 0.00 C ATOM 394 CD PRO A 533 7.956 0.781 -8.980 1.00 0.00 C ATOM 0 HA PRO A 533 6.666 0.851 -5.986 1.00 0.00 H new ATOM 0 HB2 PRO A 533 5.125 -0.506 -7.832 1.00 0.00 H new ATOM 0 HB3 PRO A 533 5.322 1.231 -7.949 1.00 0.00 H new ATOM 0 HG2 PRO A 533 6.769 -0.943 -9.449 1.00 0.00 H new ATOM 0 HG3 PRO A 533 6.114 0.564 -10.058 1.00 0.00 H new ATOM 0 HD2 PRO A 533 8.762 0.274 -9.511 1.00 0.00 H new ATOM 0 HD3 PRO A 533 7.949 1.815 -9.324 1.00 0.00 H new ATOM 402 N TYR A 534 7.997 -1.904 -6.946 1.00 0.00 N ATOM 403 CA TYR A 534 8.260 -3.279 -6.577 1.00 0.00 C ATOM 404 C TYR A 534 8.744 -3.378 -5.130 1.00 0.00 C ATOM 405 O TYR A 534 8.187 -4.139 -4.338 1.00 0.00 O ATOM 406 CB TYR A 534 9.279 -3.889 -7.546 1.00 0.00 C ATOM 407 CG TYR A 534 10.635 -3.211 -7.544 1.00 0.00 C ATOM 408 CD1 TYR A 534 10.905 -2.096 -8.347 1.00 0.00 C ATOM 409 CD2 TYR A 534 11.657 -3.698 -6.737 1.00 0.00 C ATOM 410 CE1 TYR A 534 12.154 -1.503 -8.334 1.00 0.00 C ATOM 411 CE2 TYR A 534 12.903 -3.105 -6.724 1.00 0.00 C ATOM 412 CZ TYR A 534 13.147 -2.011 -7.523 1.00 0.00 C ATOM 413 OH TYR A 534 14.389 -1.419 -7.511 1.00 0.00 O ATOM 0 H TYR A 534 8.582 -1.555 -7.705 1.00 0.00 H new ATOM 0 HA TYR A 534 7.331 -3.845 -6.646 1.00 0.00 H new ATOM 0 HB2 TYR A 534 9.413 -4.942 -7.297 1.00 0.00 H new ATOM 0 HB3 TYR A 534 8.869 -3.850 -8.555 1.00 0.00 H new ATOM 0 HD1 TYR A 534 10.130 -1.695 -8.983 1.00 0.00 H new ATOM 0 HD2 TYR A 534 11.472 -4.557 -6.108 1.00 0.00 H new ATOM 0 HE1 TYR A 534 12.352 -0.644 -8.958 1.00 0.00 H new ATOM 0 HE2 TYR A 534 13.684 -3.498 -6.089 1.00 0.00 H new ATOM 0 HH TYR A 534 14.973 -1.897 -6.886 1.00 0.00 H new ATOM 423 N PHE A 535 9.773 -2.608 -4.781 1.00 0.00 N ATOM 424 CA PHE A 535 10.307 -2.626 -3.420 1.00 0.00 C ATOM 425 C PHE A 535 10.484 -1.213 -2.851 1.00 0.00 C ATOM 426 O PHE A 535 11.019 -1.048 -1.756 1.00 0.00 O ATOM 427 CB PHE A 535 11.646 -3.363 -3.386 1.00 0.00 C ATOM 428 CG PHE A 535 11.527 -4.829 -3.075 1.00 0.00 C ATOM 429 CD1 PHE A 535 10.761 -5.664 -3.875 1.00 0.00 C ATOM 430 CD2 PHE A 535 12.184 -5.373 -1.982 1.00 0.00 C ATOM 431 CE1 PHE A 535 10.653 -7.012 -3.590 1.00 0.00 C ATOM 432 CE2 PHE A 535 12.078 -6.720 -1.692 1.00 0.00 C ATOM 433 CZ PHE A 535 11.312 -7.541 -2.497 1.00 0.00 C ATOM 0 H PHE A 535 10.251 -1.968 -5.416 1.00 0.00 H new ATOM 0 HA PHE A 535 9.582 -3.149 -2.797 1.00 0.00 H new ATOM 0 HB2 PHE A 535 12.139 -3.245 -4.351 1.00 0.00 H new ATOM 0 HB3 PHE A 535 12.289 -2.894 -2.641 1.00 0.00 H new ATOM 0 HD1 PHE A 535 10.243 -5.256 -4.730 1.00 0.00 H new ATOM 0 HD2 PHE A 535 12.786 -4.737 -1.350 1.00 0.00 H new ATOM 0 HE1 PHE A 535 10.054 -7.651 -4.221 1.00 0.00 H new ATOM 0 HE2 PHE A 535 12.594 -7.131 -0.837 1.00 0.00 H new ATOM 0 HZ PHE A 535 11.229 -8.594 -2.272 1.00 0.00 H new ATOM 443 N GLY A 536 10.041 -0.201 -3.595 1.00 0.00 N ATOM 444 CA GLY A 536 10.172 1.177 -3.135 1.00 0.00 C ATOM 445 C GLY A 536 9.526 1.401 -1.787 1.00 0.00 C ATOM 446 O GLY A 536 10.045 0.955 -0.772 1.00 0.00 O ATOM 0 H GLY A 536 9.595 -0.308 -4.506 1.00 0.00 H new ATOM 0 HA2 GLY A 536 11.229 1.438 -3.076 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.719 1.846 -3.867 1.00 0.00 H new ATOM 450 N PRO A 537 8.352 2.044 -1.744 1.00 0.00 N ATOM 451 CA PRO A 537 7.620 2.270 -0.497 1.00 0.00 C ATOM 452 C PRO A 537 6.861 1.017 -0.110 1.00 0.00 C ATOM 453 O PRO A 537 5.834 1.063 0.565 1.00 0.00 O ATOM 454 CB PRO A 537 6.652 3.371 -0.893 1.00 0.00 C ATOM 455 CG PRO A 537 6.306 2.992 -2.285 1.00 0.00 C ATOM 456 CD PRO A 537 7.599 2.545 -2.903 1.00 0.00 C ATOM 0 HA PRO A 537 8.253 2.524 0.353 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.775 3.395 -0.247 1.00 0.00 H new ATOM 0 HB3 PRO A 537 7.113 4.357 -0.841 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.564 2.194 -2.303 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.880 3.835 -2.829 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.443 1.768 -3.652 1.00 0.00 H new ATOM 0 HD3 PRO A 537 8.117 3.366 -3.399 1.00 0.00 H new ATOM 464 N ALA A 538 7.393 -0.104 -0.566 1.00 0.00 N ATOM 465 CA ALA A 538 6.829 -1.398 -0.322 1.00 0.00 C ATOM 466 C ALA A 538 7.865 -2.245 0.384 1.00 0.00 C ATOM 467 O ALA A 538 7.542 -3.197 1.094 1.00 0.00 O ATOM 468 CB ALA A 538 6.429 -2.040 -1.641 1.00 0.00 C ATOM 0 H ALA A 538 8.245 -0.129 -1.126 1.00 0.00 H new ATOM 0 HA ALA A 538 5.939 -1.312 0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 538 6.000 -3.024 -1.451 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.691 -1.413 -2.142 1.00 0.00 H new ATOM 0 HB3 ALA A 538 7.308 -2.144 -2.277 1.00 0.00 H new ATOM 474 N ALA A 539 9.130 -1.877 0.173 1.00 0.00 N ATOM 475 CA ALA A 539 10.228 -2.596 0.784 1.00 0.00 C ATOM 476 C ALA A 539 11.483 -1.737 0.967 1.00 0.00 C ATOM 477 O ALA A 539 12.549 -2.265 1.280 1.00 0.00 O ATOM 478 CB ALA A 539 10.552 -3.836 -0.024 1.00 0.00 C ATOM 0 H ALA A 539 9.409 -1.090 -0.413 1.00 0.00 H new ATOM 0 HA ALA A 539 9.900 -2.882 1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.379 -4.369 0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 539 9.677 -4.485 -0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 539 10.833 -3.547 -1.037 1.00 0.00 H new ATOM 484 N GLU A 540 11.362 -0.420 0.806 1.00 0.00 N ATOM 485 CA GLU A 540 12.507 0.471 0.999 1.00 0.00 C ATOM 486 C GLU A 540 12.778 0.595 2.490 1.00 0.00 C ATOM 487 O GLU A 540 12.672 1.672 3.075 1.00 0.00 O ATOM 488 CB GLU A 540 12.232 1.852 0.417 1.00 0.00 C ATOM 489 CG GLU A 540 11.044 2.554 1.056 1.00 0.00 C ATOM 490 CD GLU A 540 11.442 3.780 1.857 1.00 0.00 C ATOM 491 OE1 GLU A 540 12.651 3.958 2.114 1.00 0.00 O ATOM 492 OE2 GLU A 540 10.542 4.564 2.226 1.00 0.00 O ATOM 0 H GLU A 540 10.495 0.050 0.546 1.00 0.00 H new ATOM 0 HA GLU A 540 13.372 0.053 0.484 1.00 0.00 H new ATOM 0 HB2 GLU A 540 13.120 2.473 0.540 1.00 0.00 H new ATOM 0 HB3 GLU A 540 12.055 1.757 -0.654 1.00 0.00 H new ATOM 0 HG2 GLU A 540 10.340 2.848 0.277 1.00 0.00 H new ATOM 0 HG3 GLU A 540 10.523 1.854 1.709 1.00 0.00 H new ATOM 499 N GLY A 541 13.062 -0.537 3.103 1.00 0.00 N ATOM 500 CA GLY A 541 13.272 -0.577 4.533 1.00 0.00 C ATOM 501 C GLY A 541 11.985 -0.977 5.232 1.00 0.00 C ATOM 502 O GLY A 541 11.983 -1.323 6.414 1.00 0.00 O ATOM 0 H GLY A 541 13.152 -1.438 2.633 1.00 0.00 H new ATOM 0 HA2 GLY A 541 14.063 -1.287 4.774 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.601 0.399 4.889 1.00 0.00 H new ATOM 506 N ILE A 542 10.889 -0.932 4.471 1.00 0.00 N ATOM 507 CA ILE A 542 9.571 -1.287 4.960 1.00 0.00 C ATOM 508 C ILE A 542 9.518 -2.758 5.372 1.00 0.00 C ATOM 509 O ILE A 542 9.020 -3.090 6.447 1.00 0.00 O ATOM 510 CB ILE A 542 8.508 -0.995 3.875 1.00 0.00 C ATOM 511 CG1 ILE A 542 7.829 0.336 4.166 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.474 -2.108 3.782 1.00 0.00 C ATOM 513 CD1 ILE A 542 7.183 0.951 2.950 1.00 0.00 C ATOM 0 H ILE A 542 10.900 -0.645 3.492 1.00 0.00 H new ATOM 0 HA ILE A 542 9.357 -0.682 5.841 1.00 0.00 H new ATOM 0 HB ILE A 542 9.016 -0.942 2.912 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.072 0.190 4.937 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.565 1.031 4.570 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.746 -1.864 3.009 1.00 0.00 H new ATOM 0 HG22 ILE A 542 7.970 -3.045 3.531 1.00 0.00 H new ATOM 0 HG23 ILE A 542 6.965 -2.212 4.740 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.717 1.897 3.225 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.940 1.128 2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.424 0.273 2.559 1.00 0.00 H new ATOM 525 N TYR A 543 10.030 -3.632 4.503 1.00 0.00 N ATOM 526 CA TYR A 543 10.039 -5.075 4.759 1.00 0.00 C ATOM 527 C TYR A 543 10.410 -5.389 6.206 1.00 0.00 C ATOM 528 O TYR A 543 9.967 -6.393 6.765 1.00 0.00 O ATOM 529 CB TYR A 543 11.006 -5.779 3.811 1.00 0.00 C ATOM 530 CG TYR A 543 12.443 -5.380 4.019 1.00 0.00 C ATOM 531 CD1 TYR A 543 12.896 -4.138 3.612 1.00 0.00 C ATOM 532 CD2 TYR A 543 13.342 -6.246 4.621 1.00 0.00 C ATOM 533 CE1 TYR A 543 14.213 -3.762 3.798 1.00 0.00 C ATOM 534 CE2 TYR A 543 14.661 -5.882 4.813 1.00 0.00 C ATOM 535 CZ TYR A 543 15.092 -4.639 4.400 1.00 0.00 C ATOM 536 OH TYR A 543 16.404 -4.271 4.588 1.00 0.00 O ATOM 0 H TYR A 543 10.446 -3.364 3.611 1.00 0.00 H new ATOM 0 HA TYR A 543 9.029 -5.444 4.582 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.913 -6.857 3.943 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.720 -5.558 2.782 1.00 0.00 H new ATOM 0 HD1 TYR A 543 12.209 -3.451 3.141 1.00 0.00 H new ATOM 0 HD2 TYR A 543 13.007 -7.220 4.945 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.552 -2.789 3.475 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.350 -6.567 5.284 1.00 0.00 H new ATOM 0 HH TYR A 543 16.889 -5.001 5.026 1.00 0.00 H new ATOM 546 N ALA A 544 11.213 -4.519 6.816 1.00 0.00 N ATOM 547 CA ALA A 544 11.625 -4.697 8.207 1.00 0.00 C ATOM 548 C ALA A 544 10.416 -4.893 9.117 1.00 0.00 C ATOM 549 O ALA A 544 10.540 -5.387 10.238 1.00 0.00 O ATOM 550 CB ALA A 544 12.428 -3.497 8.667 1.00 0.00 C ATOM 0 H ALA A 544 11.591 -3.684 6.369 1.00 0.00 H new ATOM 0 HA ALA A 544 12.245 -5.591 8.266 1.00 0.00 H new ATOM 0 HB1 ALA A 544 12.731 -3.638 9.705 1.00 0.00 H new ATOM 0 HB2 ALA A 544 13.314 -3.391 8.041 1.00 0.00 H new ATOM 0 HB3 ALA A 544 11.817 -2.598 8.586 1.00 0.00 H new ATOM 556 N GLU A 545 9.246 -4.512 8.615 1.00 0.00 N ATOM 557 CA GLU A 545 8.001 -4.645 9.352 1.00 0.00 C ATOM 558 C GLU A 545 7.831 -6.082 9.809 1.00 0.00 C ATOM 559 O GLU A 545 7.509 -6.355 10.966 1.00 0.00 O ATOM 560 CB GLU A 545 6.830 -4.244 8.450 1.00 0.00 C ATOM 561 CG GLU A 545 6.926 -4.805 7.036 1.00 0.00 C ATOM 562 CD GLU A 545 6.240 -6.148 6.888 1.00 0.00 C ATOM 563 OE1 GLU A 545 5.008 -6.204 7.060 1.00 0.00 O ATOM 564 OE2 GLU A 545 6.936 -7.143 6.593 1.00 0.00 O ATOM 0 H GLU A 545 9.137 -4.103 7.687 1.00 0.00 H new ATOM 0 HA GLU A 545 8.023 -3.993 10.225 1.00 0.00 H new ATOM 0 HB2 GLU A 545 5.900 -4.585 8.904 1.00 0.00 H new ATOM 0 HB3 GLU A 545 6.779 -3.156 8.397 1.00 0.00 H new ATOM 0 HG2 GLU A 545 6.481 -4.096 6.338 1.00 0.00 H new ATOM 0 HG3 GLU A 545 7.976 -4.906 6.761 1.00 0.00 H new ATOM 571 N GLY A 546 8.084 -6.992 8.885 1.00 0.00 N ATOM 572 CA GLY A 546 7.995 -8.405 9.175 1.00 0.00 C ATOM 573 C GLY A 546 6.693 -8.818 9.846 1.00 0.00 C ATOM 574 O GLY A 546 6.716 -9.458 10.897 1.00 0.00 O ATOM 0 H GLY A 546 8.353 -6.773 7.926 1.00 0.00 H new ATOM 0 HA2 GLY A 546 8.106 -8.964 8.246 1.00 0.00 H new ATOM 0 HA3 GLY A 546 8.829 -8.687 9.818 1.00 0.00 H new ATOM 578 N LEU A 547 5.555 -8.470 9.245 1.00 0.00 N ATOM 579 CA LEU A 547 4.261 -8.839 9.817 1.00 0.00 C ATOM 580 C LEU A 547 3.108 -8.583 8.844 1.00 0.00 C ATOM 581 O LEU A 547 2.211 -9.414 8.708 1.00 0.00 O ATOM 582 CB LEU A 547 4.023 -8.102 11.141 1.00 0.00 C ATOM 583 CG LEU A 547 3.516 -6.664 11.022 1.00 0.00 C ATOM 584 CD1 LEU A 547 2.911 -6.204 12.338 1.00 0.00 C ATOM 585 CD2 LEU A 547 4.644 -5.741 10.600 1.00 0.00 C ATOM 0 H LEU A 547 5.502 -7.941 8.375 1.00 0.00 H new ATOM 0 HA LEU A 547 4.289 -9.911 10.012 1.00 0.00 H new ATOM 0 HB2 LEU A 547 3.304 -8.673 11.728 1.00 0.00 H new ATOM 0 HB3 LEU A 547 4.957 -8.092 11.702 1.00 0.00 H new ATOM 0 HG LEU A 547 2.739 -6.630 10.258 1.00 0.00 H new ATOM 0 HD11 LEU A 547 2.555 -5.179 12.236 1.00 0.00 H new ATOM 0 HD12 LEU A 547 2.076 -6.853 12.601 1.00 0.00 H new ATOM 0 HD13 LEU A 547 3.667 -6.249 13.122 1.00 0.00 H new ATOM 0 HD21 LEU A 547 4.269 -4.721 10.519 1.00 0.00 H new ATOM 0 HD22 LEU A 547 5.441 -5.777 11.343 1.00 0.00 H new ATOM 0 HD23 LEU A 547 5.034 -6.061 9.634 1.00 0.00 H new ATOM 597 N MET A 548 3.130 -7.432 8.174 1.00 0.00 N ATOM 598 CA MET A 548 2.073 -7.086 7.221 1.00 0.00 C ATOM 599 C MET A 548 2.255 -5.673 6.660 1.00 0.00 C ATOM 600 O MET A 548 1.793 -5.373 5.559 1.00 0.00 O ATOM 601 CB MET A 548 0.699 -7.205 7.885 1.00 0.00 C ATOM 602 CG MET A 548 -0.069 -8.449 7.471 1.00 0.00 C ATOM 603 SD MET A 548 -1.062 -9.132 8.812 1.00 0.00 S ATOM 604 CE MET A 548 -2.315 -10.019 7.890 1.00 0.00 C ATOM 0 H MET A 548 3.861 -6.727 8.271 1.00 0.00 H new ATOM 0 HA MET A 548 2.139 -7.790 6.391 1.00 0.00 H new ATOM 0 HB2 MET A 548 0.827 -7.210 8.967 1.00 0.00 H new ATOM 0 HB3 MET A 548 0.107 -6.323 7.638 1.00 0.00 H new ATOM 0 HG2 MET A 548 -0.719 -8.207 6.630 1.00 0.00 H new ATOM 0 HG3 MET A 548 0.634 -9.206 7.123 1.00 0.00 H new ATOM 0 HE1 MET A 548 -3.007 -10.497 8.583 1.00 0.00 H new ATOM 0 HE2 MET A 548 -2.862 -9.322 7.255 1.00 0.00 H new ATOM 0 HE3 MET A 548 -1.840 -10.779 7.269 1.00 0.00 H new ATOM 614 N HIS A 549 2.920 -4.808 7.422 1.00 0.00 N ATOM 615 CA HIS A 549 3.150 -3.427 6.999 1.00 0.00 C ATOM 616 C HIS A 549 3.797 -3.348 5.611 1.00 0.00 C ATOM 617 O HIS A 549 3.785 -2.292 4.979 1.00 0.00 O ATOM 618 CB HIS A 549 4.018 -2.700 8.028 1.00 0.00 C ATOM 619 CG HIS A 549 3.238 -1.800 8.931 1.00 0.00 C ATOM 620 ND1 HIS A 549 3.646 -0.873 9.831 1.00 0.00 N flip ATOM 621 CD2 HIS A 549 1.859 -1.791 8.974 1.00 0.00 C flip ATOM 622 CE1 HIS A 549 2.517 -0.328 10.392 1.00 0.00 C flip ATOM 623 NE2 HIS A 549 1.454 -0.899 9.855 1.00 0.00 N flip ATOM 0 H HIS A 549 3.310 -5.038 8.336 1.00 0.00 H new ATOM 0 HA HIS A 549 2.178 -2.939 6.933 1.00 0.00 H new ATOM 0 HB2 HIS A 549 4.548 -3.437 8.631 1.00 0.00 H new ATOM 0 HB3 HIS A 549 4.773 -2.113 7.506 1.00 0.00 H new ATOM 0 HD1 HIS A 549 4.611 -0.626 10.051 1.00 0.00 H new ATOM 0 HD2 HIS A 549 1.212 -2.418 8.378 1.00 0.00 H new ATOM 0 HE1 HIS A 549 2.501 0.442 11.149 1.00 0.00 H new ATOM 632 N ASN A 550 4.356 -4.462 5.134 1.00 0.00 N ATOM 633 CA ASN A 550 4.995 -4.496 3.819 1.00 0.00 C ATOM 634 C ASN A 550 3.962 -4.523 2.687 1.00 0.00 C ATOM 635 O ASN A 550 4.308 -4.762 1.530 1.00 0.00 O ATOM 636 CB ASN A 550 5.914 -5.713 3.708 1.00 0.00 C ATOM 637 CG ASN A 550 5.158 -7.022 3.830 1.00 0.00 C ATOM 638 OD1 ASN A 550 4.869 -7.486 4.932 1.00 0.00 O ATOM 639 ND2 ASN A 550 4.833 -7.625 2.692 1.00 0.00 N ATOM 0 H ASN A 550 4.379 -5.349 5.637 1.00 0.00 H new ATOM 0 HA ASN A 550 5.583 -3.584 3.717 1.00 0.00 H new ATOM 0 HB2 ASN A 550 6.435 -5.685 2.751 1.00 0.00 H new ATOM 0 HB3 ASN A 550 6.675 -5.662 4.487 1.00 0.00 H new ATOM 0 HD21 ASN A 550 4.324 -8.509 2.710 1.00 0.00 H new ATOM 0 HD22 ASN A 550 5.093 -7.205 1.800 1.00 0.00 H new ATOM 646 N GLN A 551 2.697 -4.282 3.028 1.00 0.00 N ATOM 647 CA GLN A 551 1.607 -4.278 2.055 1.00 0.00 C ATOM 648 C GLN A 551 1.926 -3.411 0.838 1.00 0.00 C ATOM 649 O GLN A 551 3.020 -2.861 0.718 1.00 0.00 O ATOM 650 CB GLN A 551 0.340 -3.757 2.726 1.00 0.00 C ATOM 651 CG GLN A 551 0.542 -2.406 3.394 1.00 0.00 C ATOM 652 CD GLN A 551 0.217 -1.245 2.473 1.00 0.00 C ATOM 653 OE1 GLN A 551 1.019 -0.325 2.308 1.00 0.00 O ATOM 654 NE2 GLN A 551 -0.964 -1.281 1.867 1.00 0.00 N ATOM 0 H GLN A 551 2.400 -4.085 3.984 1.00 0.00 H new ATOM 0 HA GLN A 551 1.467 -5.301 1.706 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.453 -3.675 1.982 1.00 0.00 H new ATOM 0 HB3 GLN A 551 0.005 -4.479 3.470 1.00 0.00 H new ATOM 0 HG2 GLN A 551 -0.086 -2.347 4.283 1.00 0.00 H new ATOM 0 HG3 GLN A 551 1.576 -2.321 3.728 1.00 0.00 H new ATOM 0 HE21 GLN A 551 -1.598 -2.063 2.032 1.00 0.00 H new ATOM 0 HE22 GLN A 551 -1.237 -0.527 1.236 1.00 0.00 H new ATOM 663 N ASP A 552 0.947 -3.291 -0.059 1.00 0.00 N ATOM 664 CA ASP A 552 1.101 -2.489 -1.268 1.00 0.00 C ATOM 665 C ASP A 552 0.038 -1.394 -1.332 1.00 0.00 C ATOM 666 O ASP A 552 0.353 -0.226 -1.561 1.00 0.00 O ATOM 667 CB ASP A 552 1.012 -3.379 -2.511 1.00 0.00 C ATOM 668 CG ASP A 552 2.376 -3.743 -3.060 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.213 -4.252 -2.284 1.00 0.00 O ATOM 670 OD2 ASP A 552 2.609 -3.521 -4.267 1.00 0.00 O ATOM 0 H ASP A 552 0.036 -3.742 0.032 1.00 0.00 H new ATOM 0 HA ASP A 552 2.083 -2.016 -1.240 1.00 0.00 H new ATOM 0 HB2 ASP A 552 0.468 -4.291 -2.264 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.438 -2.865 -3.282 1.00 0.00 H new ATOM 675 N GLY A 553 -1.221 -1.775 -1.125 1.00 0.00 N ATOM 676 CA GLY A 553 -2.301 -0.804 -1.162 1.00 0.00 C ATOM 677 C GLY A 553 -3.285 -1.051 -2.291 1.00 0.00 C ATOM 678 O GLY A 553 -3.691 -0.115 -2.980 1.00 0.00 O ATOM 0 H GLY A 553 -1.511 -2.734 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -2.834 -0.826 -0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.879 0.196 -1.268 1.00 0.00 H new