USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 210 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 436 THR OG1 : rot 75:sc= 0.189 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.0221) USER MOD Single : A 440 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 444 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0124) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -4.41! C(o=-4.4!,f=-7.2!) USER MOD Single : A 450 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.17) USER MOD Single : A 452 THR OG1 : rot -25:sc= 0.428 USER MOD Single : A 455 SER OG : rot 180:sc= -0.472 USER MOD Single : A 456 THR OG1 : rot -120:sc= -2.22! USER MOD Single : A 459 LYS NZ :NH3+ 142:sc= -0.891 (180deg=-2.97!) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -1.725 5.546 0.081 1.00 15.00 N ATOM 54 CA TRP A 435 -1.369 4.158 0.315 1.00 15.00 C ATOM 55 C TRP A 435 -1.510 3.834 1.792 1.00 15.00 C ATOM 56 O TRP A 435 -0.958 4.536 2.640 1.00 15.00 O ATOM 57 CB TRP A 435 0.080 3.898 -0.132 1.00 15.00 C ATOM 58 CG TRP A 435 0.424 4.514 -1.459 1.00 15.00 C ATOM 59 CD1 TRP A 435 1.101 5.683 -1.668 1.00 15.00 C ATOM 60 CD2 TRP A 435 0.096 4.010 -2.760 1.00 15.00 C ATOM 61 NE1 TRP A 435 1.213 5.932 -3.008 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.607 4.925 -3.699 1.00 15.00 C ATOM 63 CE3 TRP A 435 -0.574 2.877 -3.227 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.464 4.747 -5.065 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -0.721 2.708 -4.593 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.203 3.638 -5.492 1.00 15.00 C ATOM 0 HA TRP A 435 -2.039 3.521 -0.263 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.760 4.287 0.626 1.00 15.00 H new ATOM 0 HB3 TRP A 435 0.246 2.822 -0.187 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.491 6.319 -0.887 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.675 6.741 -3.423 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.970 2.147 -2.536 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.867 5.462 -5.767 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.246 1.842 -4.968 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.333 3.476 -6.552 1.00 15.00 H new ATOM 77 N THR A 436 -2.245 2.777 2.103 1.00 15.00 N ATOM 78 CA THR A 436 -2.377 2.342 3.468 1.00 15.00 C ATOM 79 C THR A 436 -1.268 1.354 3.773 1.00 15.00 C ATOM 80 O THR A 436 -1.088 0.376 3.032 1.00 15.00 O ATOM 81 CB THR A 436 -3.748 1.674 3.696 1.00 15.00 C ATOM 82 OG1 THR A 436 -4.790 2.529 3.202 1.00 15.00 O ATOM 83 CG2 THR A 436 -3.985 1.385 5.172 1.00 15.00 C ATOM 0 H THR A 436 -2.755 2.212 1.424 1.00 15.00 H new ATOM 0 HA THR A 436 -2.304 3.205 4.130 1.00 15.00 H new ATOM 0 HB THR A 436 -3.757 0.727 3.157 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.807 2.492 2.223 1.00 15.00 H new ATOM 0 HG21 THR A 436 -4.960 0.914 5.299 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.208 0.715 5.541 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.957 2.318 5.735 1.00 15.00 H new ATOM 91 N GLU A 437 -0.548 1.599 4.866 1.00 15.00 N ATOM 92 CA GLU A 437 0.584 0.771 5.236 1.00 15.00 C ATOM 93 C GLU A 437 0.062 -0.346 6.102 1.00 15.00 C ATOM 94 O GLU A 437 -0.097 -0.217 7.318 1.00 15.00 O ATOM 95 CB GLU A 437 1.658 1.563 5.999 1.00 15.00 C ATOM 96 CG GLU A 437 1.822 3.009 5.547 1.00 15.00 C ATOM 97 CD GLU A 437 0.908 3.960 6.298 1.00 15.00 C ATOM 98 OE1 GLU A 437 -0.314 3.954 6.041 1.00 15.00 O ATOM 99 OE2 GLU A 437 1.410 4.717 7.155 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.734 2.369 5.509 1.00 15.00 H new ATOM 0 HA GLU A 437 1.058 0.389 4.332 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.411 1.554 7.061 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.614 1.051 5.889 1.00 15.00 H new ATOM 0 HG2 GLU A 437 2.858 3.316 5.691 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.615 3.078 4.479 1.00 15.00 H new ATOM 106 N TYR A 438 -0.246 -1.426 5.432 1.00 15.00 N ATOM 107 CA TYR A 438 -1.087 -2.456 5.974 1.00 15.00 C ATOM 108 C TYR A 438 -0.274 -3.731 6.120 1.00 15.00 C ATOM 109 O TYR A 438 -0.166 -4.521 5.184 1.00 15.00 O ATOM 110 CB TYR A 438 -2.220 -2.629 4.970 1.00 15.00 C ATOM 111 CG TYR A 438 -3.545 -3.062 5.517 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.672 -3.853 6.647 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.692 -2.640 4.869 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.920 -4.219 7.110 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.935 -2.990 5.317 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.053 -3.782 6.445 1.00 15.00 C ATOM 117 OH TYR A 438 -7.298 -4.144 6.906 1.00 15.00 O ATOM 0 H TYR A 438 0.084 -1.615 4.486 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.482 -2.209 6.959 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.360 -1.682 4.449 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.905 -3.359 4.224 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.788 -4.186 7.170 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.603 -2.020 3.989 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.012 -4.843 7.987 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.818 -2.651 4.795 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.987 -3.754 6.328 1.00 15.00 H new ATOM 127 N LYS A 439 0.354 -3.902 7.274 1.00 15.00 N ATOM 128 CA LYS A 439 1.300 -4.988 7.452 1.00 15.00 C ATOM 129 C LYS A 439 1.206 -5.550 8.871 1.00 15.00 C ATOM 130 O LYS A 439 1.108 -4.788 9.832 1.00 15.00 O ATOM 131 CB LYS A 439 2.730 -4.496 7.173 1.00 15.00 C ATOM 132 CG LYS A 439 2.850 -3.634 5.917 1.00 15.00 C ATOM 133 CD LYS A 439 4.265 -3.605 5.365 1.00 15.00 C ATOM 134 CE LYS A 439 5.299 -3.344 6.445 1.00 15.00 C ATOM 135 NZ LYS A 439 5.072 -2.055 7.154 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.226 -3.308 8.093 1.00 15.00 H new ATOM 0 HA LYS A 439 1.055 -5.781 6.746 1.00 15.00 H new ATOM 0 HB2 LYS A 439 3.081 -3.923 8.031 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.389 -5.359 7.075 1.00 15.00 H new ATOM 0 HG2 LYS A 439 2.173 -4.015 5.153 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.532 -2.617 6.146 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.483 -4.556 4.879 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.339 -2.832 4.600 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.279 -4.160 7.167 1.00 15.00 H new ATOM 0 HE3 LYS A 439 6.293 -3.338 5.998 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 5.967 -1.723 7.566 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 4.717 -1.346 6.481 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 4.373 -2.194 7.911 1.00 15.00 H new ATOM 149 N THR A 440 1.257 -6.874 9.006 1.00 15.00 N ATOM 150 CA THR A 440 1.166 -7.515 10.307 1.00 15.00 C ATOM 151 C THR A 440 2.297 -8.524 10.468 1.00 15.00 C ATOM 152 O THR A 440 2.784 -9.081 9.480 1.00 15.00 O ATOM 153 CB THR A 440 -0.193 -8.219 10.508 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.456 -9.105 9.414 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.322 -7.207 10.627 1.00 15.00 C ATOM 0 H THR A 440 1.361 -7.521 8.225 1.00 15.00 H new ATOM 0 HA THR A 440 1.253 -6.737 11.065 1.00 15.00 H new ATOM 0 HB THR A 440 -0.141 -8.790 11.435 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.319 -9.548 9.552 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.267 -7.731 10.768 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.138 -6.555 11.481 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.371 -6.608 9.718 1.00 15.00 H new ATOM 163 N ALA A 441 2.731 -8.733 11.708 1.00 15.00 N ATOM 164 CA ALA A 441 3.823 -9.662 12.004 1.00 15.00 C ATOM 165 C ALA A 441 3.461 -11.108 11.640 1.00 15.00 C ATOM 166 O ALA A 441 4.307 -12.001 11.695 1.00 15.00 O ATOM 167 CB ALA A 441 4.201 -9.574 13.475 1.00 15.00 C ATOM 0 H ALA A 441 2.342 -8.270 12.529 1.00 15.00 H new ATOM 0 HA ALA A 441 4.676 -9.371 11.391 1.00 15.00 H new ATOM 0 HB1 ALA A 441 5.014 -10.269 13.684 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.523 -8.559 13.708 1.00 15.00 H new ATOM 0 HB3 ALA A 441 3.337 -9.831 14.089 1.00 15.00 H new ATOM 173 N ASP A 442 2.208 -11.331 11.261 1.00 15.00 N ATOM 174 CA ASP A 442 1.747 -12.656 10.859 1.00 15.00 C ATOM 175 C ASP A 442 1.997 -12.873 9.364 1.00 15.00 C ATOM 176 O ASP A 442 1.507 -13.828 8.765 1.00 15.00 O ATOM 177 CB ASP A 442 0.258 -12.808 11.184 1.00 15.00 C ATOM 178 CG ASP A 442 -0.224 -14.246 11.116 1.00 15.00 C ATOM 179 OD1 ASP A 442 0.246 -15.073 11.927 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 -1.084 -14.556 10.265 1.00 15.00 O ATOM 0 H ASP A 442 1.490 -10.608 11.223 1.00 15.00 H new ATOM 0 HA ASP A 442 2.305 -13.411 11.412 1.00 15.00 H new ATOM 0 HB2 ASP A 442 0.069 -12.415 12.183 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.323 -12.203 10.488 1.00 15.00 H new ATOM 185 N GLY A 443 2.796 -11.989 8.774 1.00 15.00 N ATOM 186 CA GLY A 443 3.149 -12.119 7.373 1.00 15.00 C ATOM 187 C GLY A 443 2.186 -11.394 6.451 1.00 15.00 C ATOM 188 O GLY A 443 1.419 -12.020 5.717 1.00 15.00 O ATOM 0 H GLY A 443 3.206 -11.182 9.244 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.155 -11.728 7.219 1.00 15.00 H new ATOM 0 HA3 GLY A 443 3.173 -13.176 7.106 1.00 15.00 H new ATOM 192 N LYS A 444 2.223 -10.070 6.496 1.00 15.00 N ATOM 193 CA LYS A 444 1.391 -9.243 5.635 1.00 15.00 C ATOM 194 C LYS A 444 2.153 -7.987 5.236 1.00 15.00 C ATOM 195 O LYS A 444 2.694 -7.293 6.093 1.00 15.00 O ATOM 196 CB LYS A 444 0.103 -8.853 6.371 1.00 15.00 C ATOM 197 CG LYS A 444 -0.858 -8.008 5.547 1.00 15.00 C ATOM 198 CD LYS A 444 -2.020 -7.502 6.392 1.00 15.00 C ATOM 199 CE LYS A 444 -2.832 -8.646 6.987 1.00 15.00 C ATOM 200 NZ LYS A 444 -3.586 -9.397 5.948 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.827 -9.542 7.126 1.00 15.00 H new ATOM 0 HA LYS A 444 1.134 -9.808 4.739 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.410 -9.761 6.687 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.367 -8.305 7.275 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.323 -7.161 5.117 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.242 -8.598 4.715 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -1.637 -6.873 7.195 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -2.669 -6.877 5.779 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -2.165 -9.328 7.514 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.530 -8.249 7.725 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -4.163 -10.133 6.402 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -4.205 -8.743 5.428 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -2.917 -9.841 5.286 1.00 15.00 H new ATOM 214 N THR A 445 2.225 -7.719 3.944 1.00 15.00 N ATOM 215 CA THR A 445 2.790 -6.475 3.441 1.00 15.00 C ATOM 216 C THR A 445 1.916 -5.927 2.316 1.00 15.00 C ATOM 217 O THR A 445 2.048 -6.313 1.156 1.00 15.00 O ATOM 218 CB THR A 445 4.248 -6.665 2.968 1.00 15.00 C ATOM 219 OG1 THR A 445 5.057 -7.073 4.080 1.00 15.00 O ATOM 220 CG2 THR A 445 4.818 -5.383 2.367 1.00 15.00 C ATOM 0 H THR A 445 1.896 -8.353 3.216 1.00 15.00 H new ATOM 0 HA THR A 445 2.810 -5.752 4.257 1.00 15.00 H new ATOM 0 HB THR A 445 4.255 -7.431 2.192 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.983 -7.196 3.783 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.845 -5.557 2.046 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.216 -5.084 1.509 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.801 -4.591 3.116 1.00 15.00 H new ATOM 228 N LEU A 446 1.001 -5.047 2.693 1.00 15.00 N ATOM 229 CA LEU A 446 -0.014 -4.535 1.790 1.00 15.00 C ATOM 230 C LEU A 446 -0.001 -3.017 1.772 1.00 15.00 C ATOM 231 O LEU A 446 -0.009 -2.377 2.817 1.00 15.00 O ATOM 232 CB LEU A 446 -1.381 -5.068 2.251 1.00 15.00 C ATOM 233 CG LEU A 446 -2.642 -4.314 1.792 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.718 -4.125 0.288 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.910 -4.969 2.324 1.00 15.00 C ATOM 0 H LEU A 446 0.943 -4.667 3.638 1.00 15.00 H new ATOM 0 HA LEU A 446 0.188 -4.871 0.773 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.468 -6.101 1.914 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.382 -5.088 3.341 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.563 -3.316 2.223 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.631 -3.587 0.035 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.854 -3.554 -0.051 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.723 -5.099 -0.201 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.780 -4.410 1.980 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.970 -5.994 1.960 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.888 -4.972 3.414 1.00 15.00 H new ATOM 247 N TYR A 447 0.044 -2.449 0.583 1.00 15.00 N ATOM 248 CA TYR A 447 -0.157 -1.026 0.428 1.00 15.00 C ATOM 249 C TYR A 447 -1.392 -0.778 -0.432 1.00 15.00 C ATOM 250 O TYR A 447 -1.330 -0.790 -1.662 1.00 15.00 O ATOM 251 CB TYR A 447 1.084 -0.351 -0.155 1.00 15.00 C ATOM 252 CG TYR A 447 2.307 -0.505 0.727 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.366 0.115 1.966 1.00 15.00 C ATOM 254 CD2 TYR A 447 3.395 -1.271 0.324 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.473 -0.024 2.784 1.00 15.00 C ATOM 256 CE2 TYR A 447 4.508 -1.413 1.136 1.00 15.00 C ATOM 257 CZ TYR A 447 4.540 -0.788 2.364 1.00 15.00 C ATOM 258 OH TYR A 447 5.645 -0.930 3.174 1.00 15.00 O ATOM 0 H TYR A 447 0.218 -2.952 -0.287 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.323 -0.581 1.409 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.295 -0.775 -1.137 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.879 0.709 -0.302 1.00 15.00 H new ATOM 0 HD1 TYR A 447 1.533 0.717 2.298 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.372 -1.763 -0.637 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.501 0.464 3.747 1.00 15.00 H new ATOM 0 HE2 TYR A 447 5.346 -2.010 0.809 1.00 15.00 H new ATOM 0 HH TYR A 447 6.306 -1.501 2.729 1.00 15.00 H new ATOM 268 N TYR A 448 -2.526 -0.639 0.247 1.00 15.00 N ATOM 269 CA TYR A 448 -3.826 -0.463 -0.412 1.00 15.00 C ATOM 270 C TYR A 448 -4.138 1.015 -0.651 1.00 15.00 C ATOM 271 O TYR A 448 -4.139 1.819 0.280 1.00 15.00 O ATOM 272 CB TYR A 448 -4.918 -1.111 0.453 1.00 15.00 C ATOM 273 CG TYR A 448 -6.349 -0.776 0.061 1.00 15.00 C ATOM 274 CD1 TYR A 448 -6.964 -1.374 -1.038 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.093 0.120 0.819 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.280 -1.081 -1.365 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.401 0.419 0.495 1.00 15.00 C ATOM 278 CZ TYR A 448 -8.990 -0.185 -0.593 1.00 15.00 C ATOM 279 OH TYR A 448 -10.300 0.097 -0.909 1.00 15.00 O ATOM 0 H TYR A 448 -2.576 -0.644 1.266 1.00 15.00 H new ATOM 0 HA TYR A 448 -3.793 -0.947 -1.388 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -4.793 -2.193 0.414 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -4.763 -0.809 1.489 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.408 -2.075 -1.643 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -6.639 0.591 1.678 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -8.746 -1.551 -2.218 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -8.960 1.124 1.093 1.00 15.00 H new ATOM 0 HH TYR A 448 -10.659 0.746 -0.268 1.00 15.00 H new ATOM 289 N ASN A 449 -4.412 1.352 -1.911 1.00 15.00 N ATOM 290 CA ASN A 449 -4.724 2.727 -2.305 1.00 15.00 C ATOM 291 C ASN A 449 -5.874 2.748 -3.301 1.00 15.00 C ATOM 292 O ASN A 449 -6.035 1.831 -4.109 1.00 15.00 O ATOM 293 CB ASN A 449 -3.497 3.421 -2.891 1.00 15.00 C ATOM 294 CG ASN A 449 -3.762 4.849 -3.347 1.00 15.00 C ATOM 295 OD1 ASN A 449 -4.616 5.545 -2.807 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.000 5.309 -4.325 1.00 15.00 N ATOM 0 H ASN A 449 -4.424 0.685 -2.683 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.027 3.274 -1.412 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -2.703 3.429 -2.144 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.132 2.840 -3.738 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.113 6.269 -4.651 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.299 4.704 -4.753 1.00 15.00 H new ATOM 303 N ASN A 450 -6.626 3.832 -3.275 1.00 15.00 N ATOM 304 CA ASN A 450 -7.904 3.922 -3.950 1.00 15.00 C ATOM 305 C ASN A 450 -7.712 4.370 -5.383 1.00 15.00 C ATOM 306 O ASN A 450 -8.689 4.612 -6.089 1.00 15.00 O ATOM 307 CB ASN A 450 -8.830 4.896 -3.214 1.00 15.00 C ATOM 308 CG ASN A 450 -8.209 6.267 -3.021 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.325 7.143 -3.876 1.00 15.00 O ATOM 310 ND2 ASN A 450 -7.546 6.461 -1.892 1.00 15.00 N ATOM 0 H ASN A 450 -6.363 4.683 -2.779 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.364 2.934 -3.950 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -9.760 4.999 -3.774 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.088 4.479 -2.241 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.108 7.363 -1.706 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -7.473 5.708 -1.208 1.00 15.00 H new ATOM 317 N ARG A 451 -6.436 4.490 -5.779 1.00 15.00 N ATOM 318 CA ARG A 451 -6.063 4.753 -7.190 1.00 15.00 C ATOM 319 C ARG A 451 -7.064 4.130 -8.165 1.00 15.00 C ATOM 320 O ARG A 451 -7.911 4.810 -8.744 1.00 15.00 O ATOM 321 CB ARG A 451 -4.669 4.217 -7.526 1.00 15.00 C ATOM 322 CG ARG A 451 -3.551 5.213 -7.294 1.00 15.00 C ATOM 323 CD ARG A 451 -2.307 4.836 -8.079 1.00 15.00 C ATOM 324 NE ARG A 451 -1.279 5.870 -8.008 1.00 15.00 N ATOM 325 CZ ARG A 451 0.020 5.651 -8.222 1.00 15.00 C ATOM 326 NH1 ARG A 451 0.470 4.415 -8.418 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 0.876 6.664 -8.206 1.00 15.00 N ATOM 0 H ARG A 451 -5.640 4.410 -5.147 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.069 5.837 -7.300 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.479 3.327 -6.926 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.653 3.906 -8.571 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -3.881 6.209 -7.588 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -3.314 5.256 -6.231 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -1.905 3.899 -7.693 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.575 4.663 -9.121 1.00 15.00 H new ATOM 0 HE ARG A 451 -1.572 6.820 -7.780 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.179 3.628 -8.405 1.00 15.00 H new ATOM 0 HH12 ARG A 451 1.464 4.254 -8.581 1.00 15.00 H new ATOM 0 HH21 ARG A 451 0.542 7.611 -8.030 1.00 15.00 H new ATOM 0 HH22 ARG A 451 1.869 6.496 -8.370 1.00 15.00 H new ATOM 341 N THR A 452 -6.927 2.831 -8.337 1.00 15.00 N ATOM 342 CA THR A 452 -7.904 2.008 -9.030 1.00 15.00 C ATOM 343 C THR A 452 -8.394 0.955 -8.046 1.00 15.00 C ATOM 344 O THR A 452 -9.235 0.114 -8.366 1.00 15.00 O ATOM 345 CB THR A 452 -7.293 1.331 -10.282 1.00 15.00 C ATOM 346 OG1 THR A 452 -8.283 0.552 -10.967 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.116 0.441 -9.910 1.00 15.00 C ATOM 0 H THR A 452 -6.122 2.307 -7.995 1.00 15.00 H new ATOM 0 HA THR A 452 -8.728 2.630 -9.379 1.00 15.00 H new ATOM 0 HB THR A 452 -6.936 2.123 -10.941 1.00 15.00 H new ATOM 0 HG1 THR A 452 -8.983 0.284 -10.336 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.709 -0.020 -10.810 1.00 15.00 H new ATOM 0 HG22 THR A 452 -5.344 1.041 -9.429 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.451 -0.337 -9.224 1.00 15.00 H new ATOM 355 N LEU A 453 -7.835 1.069 -6.836 1.00 15.00 N ATOM 356 CA LEU A 453 -7.750 0.004 -5.841 1.00 15.00 C ATOM 357 C LEU A 453 -6.499 -0.794 -6.128 1.00 15.00 C ATOM 358 O LEU A 453 -6.511 -2.021 -6.240 1.00 15.00 O ATOM 359 CB LEU A 453 -8.990 -0.898 -5.752 1.00 15.00 C ATOM 360 CG LEU A 453 -10.226 -0.256 -5.108 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.058 -1.322 -4.415 1.00 15.00 C ATOM 362 CD2 LEU A 453 -9.830 0.837 -4.123 1.00 15.00 C ATOM 0 H LEU A 453 -7.414 1.941 -6.515 1.00 15.00 H new ATOM 0 HA LEU A 453 -7.704 0.471 -4.857 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.254 -1.225 -6.758 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -8.729 -1.791 -5.185 1.00 15.00 H new ATOM 0 HG LEU A 453 -10.822 0.207 -5.894 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -11.934 -0.861 -3.960 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.378 -2.066 -5.145 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.460 -1.805 -3.643 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -10.727 1.273 -3.683 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.210 0.409 -3.335 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.269 1.612 -4.645 1.00 15.00 H new ATOM 374 N GLU A 454 -5.410 -0.048 -6.236 1.00 15.00 N ATOM 375 CA GLU A 454 -4.114 -0.599 -6.550 1.00 15.00 C ATOM 376 C GLU A 454 -3.418 -0.967 -5.256 1.00 15.00 C ATOM 377 O GLU A 454 -2.956 -0.101 -4.509 1.00 15.00 O ATOM 378 CB GLU A 454 -3.292 0.421 -7.353 1.00 15.00 C ATOM 379 CG GLU A 454 -1.887 -0.038 -7.703 1.00 15.00 C ATOM 380 CD GLU A 454 -1.146 0.972 -8.562 1.00 15.00 C ATOM 381 OE1 GLU A 454 -0.838 2.074 -8.066 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -0.873 0.669 -9.741 1.00 15.00 O ATOM 0 H GLU A 454 -5.408 0.964 -6.106 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.221 -1.494 -7.163 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -3.825 0.653 -8.275 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.226 1.347 -6.781 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.325 -0.212 -6.785 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -1.939 -0.991 -8.230 1.00 15.00 H new ATOM 389 N SER A 455 -3.431 -2.249 -4.957 1.00 15.00 N ATOM 390 CA SER A 455 -2.813 -2.755 -3.757 1.00 15.00 C ATOM 391 C SER A 455 -1.463 -3.363 -4.091 1.00 15.00 C ATOM 392 O SER A 455 -1.384 -4.376 -4.790 1.00 15.00 O ATOM 393 CB SER A 455 -3.728 -3.786 -3.102 1.00 15.00 C ATOM 394 OG SER A 455 -4.990 -3.221 -2.799 1.00 15.00 O ATOM 0 H SER A 455 -3.869 -2.964 -5.538 1.00 15.00 H new ATOM 0 HA SER A 455 -2.656 -1.937 -3.054 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.857 -4.639 -3.768 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.265 -4.162 -2.190 1.00 15.00 H new ATOM 0 HG SER A 455 -5.561 -3.900 -2.381 1.00 15.00 H new ATOM 400 N THR A 456 -0.409 -2.721 -3.626 1.00 15.00 N ATOM 401 CA THR A 456 0.935 -3.188 -3.884 1.00 15.00 C ATOM 402 C THR A 456 1.413 -4.118 -2.774 1.00 15.00 C ATOM 403 O THR A 456 1.579 -3.707 -1.625 1.00 15.00 O ATOM 404 CB THR A 456 1.905 -2.002 -4.044 1.00 15.00 C ATOM 405 OG1 THR A 456 1.519 -0.936 -3.167 1.00 15.00 O ATOM 406 CG2 THR A 456 1.922 -1.502 -5.481 1.00 15.00 C ATOM 0 H THR A 456 -0.460 -1.871 -3.065 1.00 15.00 H new ATOM 0 HA THR A 456 0.919 -3.750 -4.818 1.00 15.00 H new ATOM 0 HB THR A 456 2.907 -2.343 -3.786 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.320 -0.134 -3.694 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.615 -0.665 -5.567 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.242 -2.307 -6.143 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.921 -1.176 -5.765 1.00 15.00 H new ATOM 414 N TRP A 457 1.596 -5.384 -3.122 1.00 15.00 N ATOM 415 CA TRP A 457 2.099 -6.374 -2.185 1.00 15.00 C ATOM 416 C TRP A 457 3.581 -6.576 -2.444 1.00 15.00 C ATOM 417 O TRP A 457 4.269 -7.332 -1.756 1.00 15.00 O ATOM 418 CB TRP A 457 1.275 -7.667 -2.290 1.00 15.00 C ATOM 419 CG TRP A 457 -0.151 -7.393 -1.921 1.00 15.00 C ATOM 420 CD1 TRP A 457 -1.095 -6.810 -2.716 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.781 -7.630 -0.656 1.00 15.00 C ATOM 422 NE1 TRP A 457 -2.258 -6.636 -2.014 1.00 15.00 N ATOM 423 CE2 TRP A 457 -2.091 -7.132 -0.749 1.00 15.00 C ATOM 424 CE3 TRP A 457 -0.370 -8.203 0.551 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.980 -7.174 0.319 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -1.268 -8.256 1.602 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.552 -7.733 1.483 1.00 15.00 C ATOM 0 H TRP A 457 1.401 -5.750 -4.054 1.00 15.00 H new ATOM 0 HA TRP A 457 1.990 -6.033 -1.156 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.328 -8.061 -3.305 1.00 15.00 H new ATOM 0 HB3 TRP A 457 1.691 -8.428 -1.630 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.947 -6.527 -3.748 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -3.110 -6.207 -2.375 1.00 15.00 H new ATOM 0 HE3 TRP A 457 0.630 -8.597 0.661 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.979 -6.775 0.227 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.967 -8.712 2.533 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -3.221 -7.772 2.330 1.00 15.00 H new ATOM 438 N GLU A 458 4.043 -5.868 -3.465 1.00 15.00 N ATOM 439 CA GLU A 458 5.449 -5.603 -3.667 1.00 15.00 C ATOM 440 C GLU A 458 5.608 -4.089 -3.564 1.00 15.00 C ATOM 441 O GLU A 458 4.821 -3.345 -4.154 1.00 15.00 O ATOM 442 CB GLU A 458 5.910 -6.123 -5.031 1.00 15.00 C ATOM 443 CG GLU A 458 7.373 -6.554 -5.067 1.00 15.00 C ATOM 444 CD GLU A 458 8.338 -5.414 -4.809 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.685 -4.702 -5.772 1.00 15.00 O ATOM 446 OE2 GLU A 458 8.750 -5.227 -3.643 1.00 15.00 O1- ATOM 0 H GLU A 458 3.441 -5.460 -4.180 1.00 15.00 H new ATOM 0 HA GLU A 458 6.065 -6.112 -2.925 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.285 -6.969 -5.316 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.752 -5.345 -5.778 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.534 -7.333 -4.322 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.592 -6.993 -6.040 1.00 15.00 H new ATOM 453 N LYS A 459 6.616 -3.644 -2.837 1.00 15.00 N ATOM 454 CA LYS A 459 6.696 -2.258 -2.386 1.00 15.00 C ATOM 455 C LYS A 459 6.726 -1.256 -3.542 1.00 15.00 C ATOM 456 O LYS A 459 7.550 -1.354 -4.450 1.00 15.00 O ATOM 457 CB LYS A 459 7.932 -2.071 -1.505 1.00 15.00 C ATOM 458 CG LYS A 459 8.004 -3.066 -0.356 1.00 15.00 C ATOM 459 CD LYS A 459 9.036 -2.667 0.686 1.00 15.00 C ATOM 460 CE LYS A 459 10.468 -2.973 0.241 1.00 15.00 C ATOM 461 NZ LYS A 459 10.935 -2.113 -0.882 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.400 -4.225 -2.541 1.00 15.00 H new ATOM 0 HA LYS A 459 5.790 -2.056 -1.814 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.827 -2.170 -2.120 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.933 -1.059 -1.101 1.00 15.00 H new ATOM 0 HG2 LYS A 459 7.025 -3.144 0.116 1.00 15.00 H new ATOM 0 HG3 LYS A 459 8.249 -4.053 -0.748 1.00 15.00 H new ATOM 0 HD2 LYS A 459 8.944 -1.601 0.894 1.00 15.00 H new ATOM 0 HD3 LYS A 459 8.829 -3.193 1.618 1.00 15.00 H new ATOM 0 HE2 LYS A 459 11.140 -2.845 1.090 1.00 15.00 H new ATOM 0 HE3 LYS A 459 10.531 -4.018 -0.061 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.936 -1.870 -0.740 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.827 -2.626 -1.780 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 10.368 -1.242 -0.911 1.00 15.00 H new ATOM 475 N PRO A 460 5.810 -0.275 -3.506 1.00 15.00 N ATOM 476 CA PRO A 460 5.774 0.826 -4.472 1.00 15.00 C ATOM 477 C PRO A 460 6.847 1.867 -4.169 1.00 15.00 C ATOM 478 O PRO A 460 7.517 1.793 -3.139 1.00 15.00 O ATOM 479 CB PRO A 460 4.379 1.417 -4.267 1.00 15.00 C ATOM 480 CG PRO A 460 4.059 1.139 -2.841 1.00 15.00 C ATOM 481 CD PRO A 460 4.731 -0.165 -2.508 1.00 15.00 C ATOM 0 HA PRO A 460 5.964 0.499 -5.494 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.367 2.487 -4.474 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.651 0.955 -4.934 1.00 15.00 H new ATOM 0 HG2 PRO A 460 4.422 1.940 -2.197 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.982 1.072 -2.689 1.00 15.00 H new ATOM 0 HD2 PRO A 460 5.126 -0.163 -1.492 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.036 -1.002 -2.578 1.00 15.00 H new