USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 221 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 447 TYR OH : rot -134:sc= 1.25 USER MOD Set 1.2: A 459 LYS NZ :NH3+ -125:sc= -0.0333 (180deg=-0.00632) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -125:sc= -1.35 (180deg=-3.52!) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 445 THR OG1 : rot 40:sc= 0.0327 USER MOD Single : A 446 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= -8.12! K(o=-8.1!,f=-1.9) USER MOD Single : A 450 ASN : amide:sc= -0.0331 X(o=-0.033,f=-0.27) USER MOD Single : A 452 THR OG1 : rot -32:sc= 0.786 USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -104:sc= 0.788 USER MOD Single : A 461 GLN : amide:sc= -1.68! C(o=-1.7!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -3.956 0.331 -3.004 1.00 15.00 N ATOM 54 CA TRP A 435 -2.893 0.306 -2.013 1.00 15.00 C ATOM 55 C TRP A 435 -3.469 0.061 -0.624 1.00 15.00 C ATOM 56 O TRP A 435 -4.140 0.924 -0.057 1.00 15.00 O ATOM 57 CB TRP A 435 -2.110 1.627 -2.045 1.00 15.00 C ATOM 58 CG TRP A 435 -1.783 2.082 -3.438 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.363 3.113 -4.121 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.825 1.505 -4.330 1.00 15.00 C ATOM 61 NE1 TRP A 435 -1.820 3.212 -5.377 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.877 2.235 -5.528 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.072 0.443 -4.232 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.075 1.931 -6.621 1.00 15.00 C ATOM 65 CZ3 TRP A 435 0.871 0.143 -5.321 1.00 15.00 C ATOM 66 CH2 TRP A 435 0.788 0.882 -6.502 1.00 15.00 C ATOM 0 HA TRP A 435 -2.210 -0.510 -2.251 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.692 2.400 -1.544 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.185 1.508 -1.481 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.137 3.757 -3.729 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -2.078 3.902 -6.083 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.142 -0.135 -3.323 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -0.133 2.506 -7.534 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.571 -0.677 -5.256 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.419 0.618 -7.338 1.00 15.00 H new ATOM 77 N THR A 436 -3.239 -1.135 -0.098 1.00 15.00 N ATOM 78 CA THR A 436 -3.709 -1.484 1.233 1.00 15.00 C ATOM 79 C THR A 436 -2.533 -1.546 2.209 1.00 15.00 C ATOM 80 O THR A 436 -1.646 -2.389 2.075 1.00 15.00 O ATOM 81 CB THR A 436 -4.451 -2.835 1.214 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.400 -2.851 0.138 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.176 -3.072 2.529 1.00 15.00 C ATOM 0 H THR A 436 -2.729 -1.879 -0.574 1.00 15.00 H new ATOM 0 HA THR A 436 -4.405 -0.713 1.563 1.00 15.00 H new ATOM 0 HB THR A 436 -3.717 -3.628 1.072 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.869 -3.712 0.128 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.692 -4.031 2.492 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.455 -3.079 3.346 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.902 -2.275 2.693 1.00 15.00 H new ATOM 91 N GLU A 437 -2.526 -0.643 3.181 1.00 15.00 N ATOM 92 CA GLU A 437 -1.407 -0.521 4.108 1.00 15.00 C ATOM 93 C GLU A 437 -1.579 -1.402 5.341 1.00 15.00 C ATOM 94 O GLU A 437 -2.620 -1.379 6.000 1.00 15.00 O ATOM 95 CB GLU A 437 -1.241 0.932 4.545 1.00 15.00 C ATOM 96 CG GLU A 437 -2.547 1.608 4.923 1.00 15.00 C ATOM 97 CD GLU A 437 -2.337 2.921 5.642 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.774 3.857 5.034 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 -2.727 3.014 6.827 1.00 15.00 O ATOM 0 H GLU A 437 -3.285 0.018 3.349 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.516 -0.857 3.578 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.562 0.971 5.397 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.772 1.494 3.737 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -3.136 1.782 4.022 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -3.127 0.939 5.559 1.00 15.00 H new ATOM 106 N TYR A 438 -0.543 -2.164 5.648 1.00 15.00 N ATOM 107 CA TYR A 438 -0.486 -2.936 6.879 1.00 15.00 C ATOM 108 C TYR A 438 0.810 -2.614 7.614 1.00 15.00 C ATOM 109 O TYR A 438 1.891 -2.670 7.025 1.00 15.00 O ATOM 110 CB TYR A 438 -0.540 -4.437 6.586 1.00 15.00 C ATOM 111 CG TYR A 438 -1.786 -4.898 5.865 1.00 15.00 C ATOM 112 CD1 TYR A 438 -2.918 -5.285 6.572 1.00 15.00 C ATOM 113 CD2 TYR A 438 -1.825 -4.961 4.477 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.053 -5.719 5.915 1.00 15.00 C ATOM 115 CE2 TYR A 438 -2.955 -5.397 3.816 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.066 -5.775 4.538 1.00 15.00 C ATOM 117 OH TYR A 438 -5.190 -6.213 3.878 1.00 15.00 O ATOM 0 H TYR A 438 0.280 -2.265 5.054 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.346 -2.671 7.495 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.330 -4.708 5.988 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.460 -4.980 7.528 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.910 -5.246 7.651 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -0.957 -4.664 3.907 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.926 -6.013 6.478 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -2.969 -5.442 2.737 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.032 -6.190 2.911 1.00 15.00 H new ATOM 127 N LYS A 439 0.709 -2.264 8.883 1.00 15.00 N ATOM 128 CA LYS A 439 1.896 -1.997 9.683 1.00 15.00 C ATOM 129 C LYS A 439 2.207 -3.167 10.611 1.00 15.00 C ATOM 130 O LYS A 439 1.370 -3.588 11.406 1.00 15.00 O ATOM 131 CB LYS A 439 1.756 -0.674 10.461 1.00 15.00 C ATOM 132 CG LYS A 439 0.401 -0.443 11.130 1.00 15.00 C ATOM 133 CD LYS A 439 0.295 -1.064 12.520 1.00 15.00 C ATOM 134 CE LYS A 439 1.232 -0.404 13.525 1.00 15.00 C ATOM 135 NZ LYS A 439 2.594 -1.006 13.522 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.175 -2.158 9.381 1.00 15.00 H new ATOM 0 HA LYS A 439 2.742 -1.886 9.004 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.530 -0.640 11.227 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.949 0.152 9.776 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.220 0.629 11.205 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.384 -0.855 10.496 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.732 -0.979 12.875 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.524 -2.128 12.458 1.00 15.00 H new ATOM 0 HE2 LYS A 439 1.309 0.660 13.300 1.00 15.00 H new ATOM 0 HE3 LYS A 439 0.804 -0.488 14.524 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 2.840 -1.313 14.485 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.610 -1.826 12.882 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 3.285 -0.300 13.197 1.00 15.00 H new ATOM 149 N THR A 440 3.414 -3.693 10.491 1.00 15.00 N ATOM 150 CA THR A 440 3.860 -4.781 11.344 1.00 15.00 C ATOM 151 C THR A 440 4.527 -4.216 12.592 1.00 15.00 C ATOM 152 O THR A 440 5.093 -3.115 12.556 1.00 15.00 O ATOM 153 CB THR A 440 4.827 -5.740 10.606 1.00 15.00 C ATOM 154 OG1 THR A 440 5.220 -6.813 11.474 1.00 15.00 O ATOM 155 CG2 THR A 440 6.071 -5.013 10.115 1.00 15.00 C ATOM 0 H THR A 440 4.105 -3.383 9.808 1.00 15.00 H new ATOM 0 HA THR A 440 2.983 -5.363 11.628 1.00 15.00 H new ATOM 0 HB THR A 440 4.295 -6.138 9.742 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.830 -7.414 10.996 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.726 -5.718 9.602 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.781 -4.220 9.426 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.599 -4.580 10.965 1.00 15.00 H new ATOM 163 N ALA A 441 4.439 -4.958 13.695 1.00 15.00 N ATOM 164 CA ALA A 441 4.962 -4.513 14.988 1.00 15.00 C ATOM 165 C ALA A 441 6.470 -4.256 14.940 1.00 15.00 C ATOM 166 O ALA A 441 7.036 -3.672 15.864 1.00 15.00 O ATOM 167 CB ALA A 441 4.639 -5.540 16.060 1.00 15.00 C ATOM 0 H ALA A 441 4.005 -5.881 13.719 1.00 15.00 H new ATOM 0 HA ALA A 441 4.478 -3.567 15.231 1.00 15.00 H new ATOM 0 HB1 ALA A 441 5.032 -5.201 17.019 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.558 -5.662 16.133 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.095 -6.495 15.798 1.00 15.00 H new ATOM 173 N ASP A 442 7.112 -4.686 13.857 1.00 15.00 N ATOM 174 CA ASP A 442 8.533 -4.416 13.644 1.00 15.00 C ATOM 175 C ASP A 442 8.763 -2.920 13.416 1.00 15.00 C ATOM 176 O ASP A 442 9.893 -2.432 13.454 1.00 15.00 O ATOM 177 CB ASP A 442 9.043 -5.225 12.443 1.00 15.00 C ATOM 178 CG ASP A 442 10.537 -5.083 12.217 1.00 15.00 C ATOM 179 OD1 ASP A 442 11.311 -5.791 12.893 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 10.942 -4.285 11.348 1.00 15.00 O ATOM 0 H ASP A 442 6.671 -5.224 13.111 1.00 15.00 H new ATOM 0 HA ASP A 442 9.087 -4.717 14.533 1.00 15.00 H new ATOM 0 HB2 ASP A 442 8.803 -6.278 12.594 1.00 15.00 H new ATOM 0 HB3 ASP A 442 8.514 -4.903 11.546 1.00 15.00 H new ATOM 185 N GLY A 443 7.673 -2.195 13.193 1.00 15.00 N ATOM 186 CA GLY A 443 7.758 -0.771 12.945 1.00 15.00 C ATOM 187 C GLY A 443 7.907 -0.480 11.471 1.00 15.00 C ATOM 188 O GLY A 443 8.509 0.521 11.082 1.00 15.00 O ATOM 0 H GLY A 443 6.726 -2.573 13.180 1.00 15.00 H new ATOM 0 HA2 GLY A 443 6.863 -0.279 13.327 1.00 15.00 H new ATOM 0 HA3 GLY A 443 8.607 -0.355 13.488 1.00 15.00 H new ATOM 192 N LYS A 444 7.339 -1.352 10.653 1.00 15.00 N ATOM 193 CA LYS A 444 7.516 -1.272 9.214 1.00 15.00 C ATOM 194 C LYS A 444 6.165 -1.387 8.511 1.00 15.00 C ATOM 195 O LYS A 444 5.391 -2.311 8.773 1.00 15.00 O ATOM 196 CB LYS A 444 8.470 -2.384 8.766 1.00 15.00 C ATOM 197 CG LYS A 444 8.998 -2.226 7.351 1.00 15.00 C ATOM 198 CD LYS A 444 10.119 -3.215 7.073 1.00 15.00 C ATOM 199 CE LYS A 444 10.684 -3.040 5.673 1.00 15.00 C ATOM 200 NZ LYS A 444 11.825 -3.959 5.413 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.750 -2.125 10.963 1.00 15.00 H new ATOM 0 HA LYS A 444 7.948 -0.308 8.946 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.315 -2.420 9.454 1.00 15.00 H new ATOM 0 HB3 LYS A 444 7.955 -3.341 8.844 1.00 15.00 H new ATOM 0 HG2 LYS A 444 8.188 -2.379 6.638 1.00 15.00 H new ATOM 0 HG3 LYS A 444 9.362 -1.209 7.206 1.00 15.00 H new ATOM 0 HD2 LYS A 444 10.914 -3.080 7.806 1.00 15.00 H new ATOM 0 HD3 LYS A 444 9.745 -4.232 7.191 1.00 15.00 H new ATOM 0 HE2 LYS A 444 9.898 -3.221 4.940 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.012 -2.009 5.541 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.180 -3.807 4.448 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 12.586 -3.769 6.096 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 11.507 -4.944 5.514 1.00 15.00 H new ATOM 214 N THR A 445 5.883 -0.440 7.631 1.00 15.00 N ATOM 215 CA THR A 445 4.609 -0.399 6.930 1.00 15.00 C ATOM 216 C THR A 445 4.742 -0.940 5.512 1.00 15.00 C ATOM 217 O THR A 445 5.592 -0.486 4.745 1.00 15.00 O ATOM 218 CB THR A 445 4.061 1.040 6.881 1.00 15.00 C ATOM 219 OG1 THR A 445 5.113 1.955 6.546 1.00 15.00 O ATOM 220 CG2 THR A 445 3.443 1.434 8.214 1.00 15.00 C ATOM 0 H THR A 445 6.523 0.315 7.384 1.00 15.00 H new ATOM 0 HA THR A 445 3.912 -1.031 7.481 1.00 15.00 H new ATOM 0 HB THR A 445 3.286 1.082 6.116 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.682 1.559 5.853 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.064 2.454 8.152 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.623 0.756 8.449 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.199 1.375 8.997 1.00 15.00 H new ATOM 228 N TYR A 446 3.915 -1.914 5.169 1.00 15.00 N ATOM 229 CA TYR A 446 3.923 -2.468 3.828 1.00 15.00 C ATOM 230 C TYR A 446 2.556 -2.325 3.178 1.00 15.00 C ATOM 231 O TYR A 446 1.526 -2.634 3.779 1.00 15.00 O ATOM 232 CB TYR A 446 4.379 -3.938 3.829 1.00 15.00 C ATOM 233 CG TYR A 446 3.552 -4.874 4.686 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.843 -5.056 6.032 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.489 -5.586 4.142 1.00 15.00 C ATOM 236 CE1 TYR A 446 3.096 -5.920 6.811 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.739 -6.449 4.914 1.00 15.00 C ATOM 238 CZ TYR A 446 2.046 -6.613 6.247 1.00 15.00 C ATOM 239 OH TYR A 446 1.296 -7.471 7.019 1.00 15.00 O ATOM 0 H TYR A 446 3.232 -2.335 5.799 1.00 15.00 H new ATOM 0 HA TYR A 446 4.643 -1.900 3.239 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.366 -4.305 2.803 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.414 -3.980 4.170 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.665 -4.515 6.477 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.246 -5.461 3.097 1.00 15.00 H new ATOM 0 HE1 TYR A 446 3.334 -6.051 7.856 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.916 -6.993 4.476 1.00 15.00 H new ATOM 0 HH TYR A 446 0.595 -7.878 6.469 1.00 15.00 H new ATOM 249 N TYR A 447 2.559 -1.841 1.952 1.00 15.00 N ATOM 250 CA TYR A 447 1.346 -1.699 1.171 1.00 15.00 C ATOM 251 C TYR A 447 1.206 -2.867 0.209 1.00 15.00 C ATOM 252 O TYR A 447 2.010 -3.025 -0.711 1.00 15.00 O ATOM 253 CB TYR A 447 1.358 -0.384 0.387 1.00 15.00 C ATOM 254 CG TYR A 447 1.104 0.848 1.230 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.009 1.258 2.201 1.00 15.00 C ATOM 256 CD2 TYR A 447 -0.048 1.601 1.047 1.00 15.00 C ATOM 257 CE1 TYR A 447 1.769 2.385 2.967 1.00 15.00 C ATOM 258 CE2 TYR A 447 -0.291 2.727 1.806 1.00 15.00 C ATOM 259 CZ TYR A 447 0.618 3.113 2.764 1.00 15.00 C ATOM 260 OH TYR A 447 0.376 4.233 3.521 1.00 15.00 O ATOM 0 H TYR A 447 3.403 -1.535 1.469 1.00 15.00 H new ATOM 0 HA TYR A 447 0.497 -1.690 1.855 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.324 -0.278 -0.107 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.602 -0.435 -0.397 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.913 0.689 2.360 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.766 1.300 0.298 1.00 15.00 H new ATOM 0 HE1 TYR A 447 2.480 2.692 3.720 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -1.191 3.303 1.649 1.00 15.00 H new ATOM 0 HH TYR A 447 -0.552 4.221 3.836 1.00 15.00 H new ATOM 270 N TYR A 448 0.208 -3.698 0.437 1.00 15.00 N ATOM 271 CA TYR A 448 -0.077 -4.798 -0.464 1.00 15.00 C ATOM 272 C TYR A 448 -1.049 -4.333 -1.532 1.00 15.00 C ATOM 273 O TYR A 448 -2.164 -3.909 -1.226 1.00 15.00 O ATOM 274 CB TYR A 448 -0.651 -5.996 0.298 1.00 15.00 C ATOM 275 CG TYR A 448 -1.051 -7.142 -0.605 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.107 -7.796 -1.386 1.00 15.00 C ATOM 277 CD2 TYR A 448 -2.373 -7.562 -0.686 1.00 15.00 C ATOM 278 CE1 TYR A 448 -0.468 -8.836 -2.221 1.00 15.00 C ATOM 279 CE2 TYR A 448 -2.742 -8.604 -1.516 1.00 15.00 C ATOM 280 CZ TYR A 448 -1.786 -9.236 -2.283 1.00 15.00 C ATOM 281 OH TYR A 448 -2.148 -10.273 -3.116 1.00 15.00 O ATOM 0 H TYR A 448 -0.419 -3.633 1.239 1.00 15.00 H new ATOM 0 HA TYR A 448 0.852 -5.119 -0.935 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.089 -6.349 1.016 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.521 -5.672 0.869 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.927 -7.486 -1.340 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.125 -7.066 -0.090 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.279 -9.333 -2.822 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -3.773 -8.921 -1.564 1.00 15.00 H new ATOM 0 HH TYR A 448 -3.112 -10.431 -3.041 1.00 15.00 H new ATOM 291 N ASN A 449 -0.621 -4.396 -2.780 1.00 15.00 N ATOM 292 CA ASN A 449 -1.453 -3.949 -3.881 1.00 15.00 C ATOM 293 C ASN A 449 -1.760 -5.077 -4.839 1.00 15.00 C ATOM 294 O ASN A 449 -0.869 -5.817 -5.269 1.00 15.00 O ATOM 295 CB ASN A 449 -0.796 -2.790 -4.632 1.00 15.00 C ATOM 296 CG ASN A 449 0.603 -3.107 -5.137 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.574 -3.055 -4.390 1.00 15.00 O ATOM 298 ND2 ASN A 449 0.721 -3.381 -6.428 1.00 15.00 N ATOM 0 H ASN A 449 0.295 -4.751 -3.055 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.392 -3.601 -3.451 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.425 -2.514 -5.478 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.748 -1.922 -3.974 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.642 -3.557 -6.830 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.109 -3.416 -7.020 1.00 15.00 H new ATOM 305 N ASN A 450 -3.028 -5.171 -5.200 1.00 15.00 N ATOM 306 CA ASN A 450 -3.499 -6.178 -6.136 1.00 15.00 C ATOM 307 C ASN A 450 -3.092 -5.818 -7.561 1.00 15.00 C ATOM 308 O ASN A 450 -3.351 -6.575 -8.490 1.00 15.00 O ATOM 309 CB ASN A 450 -5.023 -6.310 -6.044 1.00 15.00 C ATOM 310 CG ASN A 450 -5.745 -5.057 -6.506 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.939 -4.121 -5.734 1.00 15.00 O ATOM 312 ND2 ASN A 450 -6.167 -5.041 -7.761 1.00 15.00 N ATOM 0 H ASN A 450 -3.760 -4.552 -4.853 1.00 15.00 H new ATOM 0 HA ASN A 450 -3.042 -7.133 -5.875 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -5.348 -7.156 -6.649 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.304 -6.528 -5.014 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -6.673 -4.231 -8.118 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.986 -5.839 -8.370 1.00 15.00 H new ATOM 319 N ARG A 451 -2.461 -4.654 -7.728 1.00 15.00 N ATOM 320 CA ARG A 451 -2.000 -4.228 -9.043 1.00 15.00 C ATOM 321 C ARG A 451 -1.001 -5.236 -9.609 1.00 15.00 C ATOM 322 O ARG A 451 -1.144 -5.710 -10.736 1.00 15.00 O ATOM 323 CB ARG A 451 -1.374 -2.829 -8.997 1.00 15.00 C ATOM 324 CG ARG A 451 -0.978 -2.309 -10.374 1.00 15.00 C ATOM 325 CD ARG A 451 -0.476 -0.876 -10.324 1.00 15.00 C ATOM 326 NE ARG A 451 -1.527 0.062 -9.928 1.00 15.00 N ATOM 327 CZ ARG A 451 -1.315 1.355 -9.683 1.00 15.00 C ATOM 328 NH1 ARG A 451 -0.097 1.872 -9.798 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -2.325 2.135 -9.326 1.00 15.00 N ATOM 0 H ARG A 451 -2.261 -3.997 -6.974 1.00 15.00 H new ATOM 0 HA ARG A 451 -2.870 -4.182 -9.698 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -2.081 -2.135 -8.542 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.493 -2.852 -8.356 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -0.202 -2.950 -10.793 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -1.836 -2.368 -11.043 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.354 -0.807 -9.621 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.089 -0.594 -11.303 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.478 -0.295 -9.834 1.00 15.00 H new ATOM 0 HH11 ARG A 451 0.685 1.279 -10.076 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.057 2.862 -9.609 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -3.264 1.746 -9.239 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -2.164 3.125 -9.138 1.00 15.00 H new ATOM 343 N THR A 452 0.015 -5.550 -8.818 1.00 15.00 N ATOM 344 CA THR A 452 1.008 -6.536 -9.213 1.00 15.00 C ATOM 345 C THR A 452 1.039 -7.742 -8.258 1.00 15.00 C ATOM 346 O THR A 452 1.840 -8.655 -8.453 1.00 15.00 O ATOM 347 CB THR A 452 2.413 -5.900 -9.324 1.00 15.00 C ATOM 348 OG1 THR A 452 3.367 -6.863 -9.789 1.00 15.00 O ATOM 349 CG2 THR A 452 2.873 -5.327 -7.995 1.00 15.00 C ATOM 0 H THR A 452 0.172 -5.136 -7.899 1.00 15.00 H new ATOM 0 HA THR A 452 0.713 -6.902 -10.196 1.00 15.00 H new ATOM 0 HB THR A 452 2.344 -5.084 -10.043 1.00 15.00 H new ATOM 0 HG1 THR A 452 3.118 -7.753 -9.463 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.864 -4.889 -8.111 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.172 -4.559 -7.668 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.913 -6.122 -7.250 1.00 15.00 H new ATOM 357 N LEU A 453 0.174 -7.737 -7.226 1.00 15.00 N ATOM 358 CA LEU A 453 0.148 -8.802 -6.212 1.00 15.00 C ATOM 359 C LEU A 453 1.446 -8.818 -5.412 1.00 15.00 C ATOM 360 O LEU A 453 1.947 -9.874 -5.027 1.00 15.00 O ATOM 361 CB LEU A 453 -0.104 -10.179 -6.851 1.00 15.00 C ATOM 362 CG LEU A 453 -1.561 -10.481 -7.229 1.00 15.00 C ATOM 363 CD1 LEU A 453 -2.024 -9.607 -8.384 1.00 15.00 C ATOM 364 CD2 LEU A 453 -1.720 -11.951 -7.579 1.00 15.00 C ATOM 0 H LEU A 453 -0.518 -7.003 -7.075 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.678 -8.590 -5.533 1.00 15.00 H new ATOM 0 HB2 LEU A 453 0.509 -10.260 -7.748 1.00 15.00 H new ATOM 0 HB3 LEU A 453 0.240 -10.948 -6.159 1.00 15.00 H new ATOM 0 HG LEU A 453 -2.187 -10.254 -6.366 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.059 -9.845 -8.628 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.950 -8.558 -8.099 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -1.395 -9.791 -9.255 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -2.758 -12.151 -7.845 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -1.075 -12.196 -8.423 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -1.441 -12.562 -6.720 1.00 15.00 H new ATOM 376 N GLU A 454 1.941 -7.628 -5.110 1.00 15.00 N ATOM 377 CA GLU A 454 3.211 -7.474 -4.420 1.00 15.00 C ATOM 378 C GLU A 454 3.035 -6.567 -3.212 1.00 15.00 C ATOM 379 O GLU A 454 2.180 -5.680 -3.217 1.00 15.00 O ATOM 380 CB GLU A 454 4.247 -6.878 -5.374 1.00 15.00 C ATOM 381 CG GLU A 454 5.517 -7.699 -5.499 1.00 15.00 C ATOM 382 CD GLU A 454 6.346 -7.693 -4.236 1.00 15.00 C ATOM 383 OE1 GLU A 454 6.064 -8.499 -3.327 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 7.302 -6.893 -4.156 1.00 15.00 O ATOM 0 H GLU A 454 1.477 -6.748 -5.335 1.00 15.00 H new ATOM 0 HA GLU A 454 3.557 -8.451 -4.082 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.797 -6.771 -6.361 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.507 -5.876 -5.032 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.256 -8.727 -5.752 1.00 15.00 H new ATOM 0 HG3 GLU A 454 6.116 -7.310 -6.323 1.00 15.00 H new ATOM 391 N SER A 455 3.837 -6.790 -2.186 1.00 15.00 N ATOM 392 CA SER A 455 3.805 -5.948 -1.003 1.00 15.00 C ATOM 393 C SER A 455 4.991 -4.988 -1.010 1.00 15.00 C ATOM 394 O SER A 455 6.138 -5.401 -0.828 1.00 15.00 O ATOM 395 CB SER A 455 3.823 -6.804 0.262 1.00 15.00 C ATOM 396 OG SER A 455 2.758 -7.739 0.255 1.00 15.00 O ATOM 0 H SER A 455 4.519 -7.548 -2.148 1.00 15.00 H new ATOM 0 HA SER A 455 2.883 -5.367 -1.013 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.774 -7.331 0.336 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.744 -6.164 1.140 1.00 15.00 H new ATOM 0 HG SER A 455 2.790 -8.277 1.073 1.00 15.00 H new ATOM 402 N THR A 456 4.715 -3.716 -1.246 1.00 15.00 N ATOM 403 CA THR A 456 5.763 -2.715 -1.297 1.00 15.00 C ATOM 404 C THR A 456 5.895 -2.001 0.044 1.00 15.00 C ATOM 405 O THR A 456 4.939 -1.430 0.558 1.00 15.00 O ATOM 406 CB THR A 456 5.521 -1.685 -2.432 1.00 15.00 C ATOM 407 OG1 THR A 456 6.513 -0.648 -2.382 1.00 15.00 O ATOM 408 CG2 THR A 456 4.131 -1.067 -2.348 1.00 15.00 C ATOM 0 H THR A 456 3.775 -3.354 -1.405 1.00 15.00 H new ATOM 0 HA THR A 456 6.696 -3.235 -1.513 1.00 15.00 H new ATOM 0 HB THR A 456 5.597 -2.220 -3.379 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.120 0.163 -1.996 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.001 -0.351 -3.160 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.379 -1.851 -2.432 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.017 -0.556 -1.392 1.00 15.00 H new ATOM 416 N PHE A 457 7.087 -2.049 0.613 1.00 15.00 N ATOM 417 CA PHE A 457 7.361 -1.375 1.874 1.00 15.00 C ATOM 418 C PHE A 457 7.671 0.091 1.614 1.00 15.00 C ATOM 419 O PHE A 457 7.887 0.876 2.539 1.00 15.00 O ATOM 420 CB PHE A 457 8.533 -2.042 2.595 1.00 15.00 C ATOM 421 CG PHE A 457 8.272 -3.465 2.994 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.481 -4.502 2.099 1.00 15.00 C ATOM 423 CD2 PHE A 457 7.830 -3.766 4.269 1.00 15.00 C ATOM 424 CE1 PHE A 457 8.252 -5.813 2.472 1.00 15.00 C ATOM 425 CE2 PHE A 457 7.602 -5.073 4.649 1.00 15.00 C ATOM 426 CZ PHE A 457 7.812 -6.099 3.749 1.00 15.00 C ATOM 0 H PHE A 457 7.885 -2.549 0.221 1.00 15.00 H new ATOM 0 HA PHE A 457 6.480 -1.448 2.511 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.410 -2.012 1.948 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.775 -1.464 3.487 1.00 15.00 H new ATOM 0 HD1 PHE A 457 8.827 -4.284 1.099 1.00 15.00 H new ATOM 0 HD2 PHE A 457 7.661 -2.968 4.977 1.00 15.00 H new ATOM 0 HE1 PHE A 457 8.417 -6.613 1.765 1.00 15.00 H new ATOM 0 HE2 PHE A 457 7.260 -5.293 5.649 1.00 15.00 H new ATOM 0 HZ PHE A 457 7.633 -7.123 4.043 1.00 15.00 H new ATOM 436 N GLU A 458 7.699 0.441 0.338 1.00 15.00 N ATOM 437 CA GLU A 458 7.914 1.809 -0.087 1.00 15.00 C ATOM 438 C GLU A 458 6.573 2.444 -0.428 1.00 15.00 C ATOM 439 O GLU A 458 5.831 1.931 -1.271 1.00 15.00 O ATOM 440 CB GLU A 458 8.851 1.835 -1.293 1.00 15.00 C ATOM 441 CG GLU A 458 10.160 1.105 -1.043 1.00 15.00 C ATOM 442 CD GLU A 458 11.050 1.061 -2.263 1.00 15.00 C ATOM 443 OE1 GLU A 458 10.807 0.222 -3.153 1.00 15.00 O1- ATOM 444 OE2 GLU A 458 12.002 1.866 -2.334 1.00 15.00 O ATOM 0 H GLU A 458 7.573 -0.218 -0.430 1.00 15.00 H new ATOM 0 HA GLU A 458 8.379 2.379 0.718 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.347 1.384 -2.148 1.00 15.00 H new ATOM 0 HB3 GLU A 458 9.064 2.870 -1.559 1.00 15.00 H new ATOM 0 HG2 GLU A 458 10.693 1.594 -0.228 1.00 15.00 H new ATOM 0 HG3 GLU A 458 9.946 0.087 -0.718 1.00 15.00 H new ATOM 451 N LYS A 459 6.269 3.547 0.240 1.00 15.00 N ATOM 452 CA LYS A 459 4.974 4.207 0.111 1.00 15.00 C ATOM 453 C LYS A 459 4.802 4.879 -1.248 1.00 15.00 C ATOM 454 O LYS A 459 5.551 5.790 -1.599 1.00 15.00 O ATOM 455 CB LYS A 459 4.801 5.237 1.230 1.00 15.00 C ATOM 456 CG LYS A 459 4.595 4.608 2.599 1.00 15.00 C ATOM 457 CD LYS A 459 4.663 5.635 3.721 1.00 15.00 C ATOM 458 CE LYS A 459 3.648 6.752 3.539 1.00 15.00 C ATOM 459 NZ LYS A 459 2.241 6.270 3.616 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.909 4.010 0.885 1.00 15.00 H new ATOM 0 HA LYS A 459 4.205 3.439 0.194 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.681 5.880 1.262 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.948 5.875 0.999 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.627 4.108 2.625 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.354 3.843 2.763 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.488 5.139 4.676 1.00 15.00 H new ATOM 0 HD3 LYS A 459 5.666 6.060 3.762 1.00 15.00 H new ATOM 0 HE2 LYS A 459 3.809 7.512 4.304 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.811 7.231 2.574 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.729 6.553 2.756 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.233 5.233 3.698 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 1.776 6.686 4.448 1.00 15.00 H new ATOM 473 N PRO A 460 3.807 4.427 -2.028 1.00 15.00 N ATOM 474 CA PRO A 460 3.475 5.036 -3.317 1.00 15.00 C ATOM 475 C PRO A 460 2.809 6.400 -3.144 1.00 15.00 C ATOM 476 O PRO A 460 1.941 6.578 -2.284 1.00 15.00 O ATOM 477 CB PRO A 460 2.506 4.036 -3.952 1.00 15.00 C ATOM 478 CG PRO A 460 1.910 3.283 -2.812 1.00 15.00 C ATOM 479 CD PRO A 460 2.939 3.278 -1.712 1.00 15.00 C ATOM 0 HA PRO A 460 4.360 5.222 -3.925 1.00 15.00 H new ATOM 0 HB2 PRO A 460 1.736 4.548 -4.530 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.026 3.366 -4.637 1.00 15.00 H new ATOM 0 HG2 PRO A 460 0.987 3.756 -2.476 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.657 2.266 -3.110 1.00 15.00 H new ATOM 0 HD2 PRO A 460 2.475 3.386 -0.732 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.502 2.345 -1.697 1.00 15.00 H new ATOM 487 N GLN A 461 3.201 7.354 -3.975 1.00 15.00 N ATOM 488 CA GLN A 461 2.730 8.729 -3.847 1.00 15.00 C ATOM 489 C GLN A 461 1.426 8.958 -4.615 1.00 15.00 C ATOM 490 O GLN A 461 0.815 10.023 -4.507 1.00 15.00 O ATOM 491 CB GLN A 461 3.800 9.720 -4.334 1.00 15.00 C ATOM 492 CG GLN A 461 3.986 9.770 -5.851 1.00 15.00 C ATOM 493 CD GLN A 461 4.484 8.465 -6.443 1.00 15.00 C ATOM 494 OE1 GLN A 461 3.695 7.598 -6.819 1.00 15.00 O ATOM 495 NE2 GLN A 461 5.792 8.309 -6.516 1.00 15.00 N ATOM 0 H GLN A 461 3.847 7.202 -4.749 1.00 15.00 H new ATOM 0 HA GLN A 461 2.535 8.902 -2.789 1.00 15.00 H new ATOM 0 HB2 GLN A 461 3.538 10.718 -3.981 1.00 15.00 H new ATOM 0 HB3 GLN A 461 4.753 9.459 -3.874 1.00 15.00 H new ATOM 0 HG2 GLN A 461 3.036 10.032 -6.317 1.00 15.00 H new ATOM 0 HG3 GLN A 461 4.691 10.564 -6.097 1.00 15.00 H new ATOM 0 HE21 GLN A 461 6.413 9.051 -6.194 1.00 15.00 H new ATOM 0 HE22 GLN A 461 6.182 7.446 -6.895 1.00 15.00 H new ATOM 504 N GLU A 462 1.002 7.964 -5.389 1.00 15.00 N ATOM 505 CA GLU A 462 -0.198 8.105 -6.209 1.00 15.00 C ATOM 506 C GLU A 462 -1.469 7.877 -5.396 1.00 15.00 C ATOM 507 O GLU A 462 -2.578 8.067 -5.901 1.00 15.00 O ATOM 508 CB GLU A 462 -0.169 7.152 -7.407 1.00 15.00 C ATOM 509 CG GLU A 462 0.058 5.697 -7.044 1.00 15.00 C ATOM 510 CD GLU A 462 -0.201 4.772 -8.216 1.00 15.00 C ATOM 511 OE1 GLU A 462 -1.384 4.521 -8.525 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 0.768 4.303 -8.841 1.00 15.00 O ATOM 0 H GLU A 462 1.466 7.059 -5.466 1.00 15.00 H new ATOM 0 HA GLU A 462 -0.207 9.131 -6.577 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -1.113 7.237 -7.946 1.00 15.00 H new ATOM 0 HB3 GLU A 462 0.618 7.471 -8.090 1.00 15.00 H new ATOM 0 HG2 GLU A 462 1.083 5.565 -6.698 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -0.595 5.424 -6.215 1.00 15.00 H new