USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 217 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 452 THR OG1 : rot 153:sc= -0.569 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.0129 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.377! USER MOD Set 2.2: A 450 ASN : amide:sc= -0.37 K(o=-0.75,f=2.1) USER MOD Set 3.1: A 447 TYR OH : rot 165:sc= 0 USER MOD Set 3.2: A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -136:sc= -0.923 (180deg=-1.66) USER MOD Single : A 440 THR OG1 : rot 151:sc= -0.775! USER MOD Single : A 444 LYS NZ :NH3+ 177:sc= 1.24 (180deg=1.07) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 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= -5.54! C(o=-5.5!,f=-23!) USER MOD Single : A 455 SER OG : rot 48:sc= 0.0241 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.342 USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -8.921 0.141 -0.266 1.00 15.00 N ATOM 72 CA GLU A 434 -8.565 -0.179 -1.641 1.00 15.00 C ATOM 73 C GLU A 434 -7.097 -0.538 -1.750 1.00 15.00 C ATOM 74 O GLU A 434 -6.696 -1.309 -2.616 1.00 15.00 O ATOM 75 CB GLU A 434 -8.867 0.988 -2.571 1.00 15.00 C ATOM 76 CG GLU A 434 -8.196 2.286 -2.168 1.00 15.00 C ATOM 77 CD GLU A 434 -8.432 3.386 -3.175 1.00 15.00 C ATOM 78 OE1 GLU A 434 -7.849 3.319 -4.273 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.214 4.311 -2.882 1.00 15.00 O ATOM 0 HA GLU A 434 -9.167 -1.037 -1.940 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.551 0.726 -3.581 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.945 1.143 -2.604 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.572 2.600 -1.194 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.124 2.120 -2.058 1.00 15.00 H new ATOM 86 N TRP A 435 -6.303 0.011 -0.854 1.00 15.00 N ATOM 87 CA TRP A 435 -4.873 -0.188 -0.886 1.00 15.00 C ATOM 88 C TRP A 435 -4.537 -1.407 -0.075 1.00 15.00 C ATOM 89 O TRP A 435 -5.082 -1.601 1.009 1.00 15.00 O ATOM 90 CB TRP A 435 -4.154 1.030 -0.310 1.00 15.00 C ATOM 91 CG TRP A 435 -4.035 2.165 -1.275 1.00 15.00 C ATOM 92 CD1 TRP A 435 -4.970 3.124 -1.545 1.00 15.00 C ATOM 93 CD2 TRP A 435 -2.904 2.454 -2.099 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.482 3.990 -2.495 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.216 3.602 -2.848 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.657 1.850 -2.271 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.321 4.157 -3.758 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.772 2.400 -3.174 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.105 3.544 -3.907 1.00 15.00 C ATOM 0 H TRP A 435 -6.629 0.603 -0.090 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.548 -0.324 -1.918 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.689 1.372 0.576 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.157 0.733 0.014 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.944 3.192 -1.083 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.982 4.793 -2.876 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.391 0.968 -1.707 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.576 5.039 -4.326 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.194 1.940 -3.318 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.389 3.952 -4.605 1.00 15.00 H new ATOM 110 N THR A 436 -3.634 -2.226 -0.573 1.00 15.00 N ATOM 111 CA THR A 436 -3.371 -3.446 0.099 1.00 15.00 C ATOM 112 C THR A 436 -1.902 -3.520 0.500 1.00 15.00 C ATOM 113 O THR A 436 -1.033 -3.566 -0.351 1.00 15.00 O ATOM 114 CB THR A 436 -3.791 -4.704 -0.696 1.00 15.00 C ATOM 115 OG1 THR A 436 -5.140 -5.030 -0.374 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.920 -5.905 -0.364 1.00 15.00 C ATOM 0 H THR A 436 -3.091 -2.061 -1.420 1.00 15.00 H new ATOM 0 HA THR A 436 -3.995 -3.444 0.993 1.00 15.00 H new ATOM 0 HB THR A 436 -3.678 -4.477 -1.756 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.413 -5.826 -0.876 1.00 15.00 H new ATOM 0 HG21 THR A 436 -3.251 -6.766 -0.945 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.882 -5.680 -0.608 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.002 -6.131 0.699 1.00 15.00 H new ATOM 124 N GLU A 437 -1.599 -3.510 1.776 1.00 15.00 N ATOM 125 CA GLU A 437 -0.198 -3.505 2.165 1.00 15.00 C ATOM 126 C GLU A 437 0.337 -4.923 2.323 1.00 15.00 C ATOM 127 O GLU A 437 -0.237 -5.757 3.022 1.00 15.00 O ATOM 128 CB GLU A 437 0.055 -2.689 3.437 1.00 15.00 C ATOM 129 CG GLU A 437 -0.503 -3.291 4.704 1.00 15.00 C ATOM 130 CD GLU A 437 -2.018 -3.324 4.740 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.628 -2.301 5.104 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.600 -4.375 4.408 1.00 15.00 O ATOM 0 H GLU A 437 -2.272 -3.505 2.543 1.00 15.00 H new ATOM 0 HA GLU A 437 0.345 -3.017 1.356 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.130 -2.558 3.558 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.375 -1.696 3.305 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.122 -4.307 4.813 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -0.139 -2.721 5.559 1.00 15.00 H new ATOM 139 N TYR A 438 1.455 -5.176 1.673 1.00 15.00 N ATOM 140 CA TYR A 438 2.105 -6.475 1.728 1.00 15.00 C ATOM 141 C TYR A 438 3.492 -6.339 2.318 1.00 15.00 C ATOM 142 O TYR A 438 4.141 -5.304 2.171 1.00 15.00 O ATOM 143 CB TYR A 438 2.234 -7.111 0.342 1.00 15.00 C ATOM 144 CG TYR A 438 0.950 -7.646 -0.256 1.00 15.00 C ATOM 145 CD1 TYR A 438 0.150 -8.538 0.447 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.562 -7.288 -1.541 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.004 -9.054 -0.113 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.593 -7.795 -2.107 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.373 -8.679 -1.389 1.00 15.00 C ATOM 150 OH TYR A 438 -2.522 -9.191 -1.951 1.00 15.00 O ATOM 0 H TYR A 438 1.939 -4.491 1.093 1.00 15.00 H new ATOM 0 HA TYR A 438 1.481 -7.115 2.352 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.650 -6.370 -0.340 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.953 -7.928 0.403 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.434 -8.833 1.446 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.173 -6.602 -2.108 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.614 -9.748 0.446 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.883 -7.501 -3.105 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.637 -8.824 -2.853 1.00 15.00 H new ATOM 160 N LYS A 439 3.944 -7.388 2.977 1.00 15.00 N ATOM 161 CA LYS A 439 5.288 -7.408 3.524 1.00 15.00 C ATOM 162 C LYS A 439 6.091 -8.565 2.977 1.00 15.00 C ATOM 163 O LYS A 439 5.565 -9.640 2.691 1.00 15.00 O ATOM 164 CB LYS A 439 5.298 -7.502 5.049 1.00 15.00 C ATOM 165 CG LYS A 439 5.257 -6.163 5.755 1.00 15.00 C ATOM 166 CD LYS A 439 3.916 -5.474 5.595 1.00 15.00 C ATOM 167 CE LYS A 439 2.773 -6.347 6.094 1.00 15.00 C ATOM 168 NZ LYS A 439 1.455 -5.660 6.008 1.00 15.00 N ATOM 0 H LYS A 439 3.403 -8.236 3.147 1.00 15.00 H new ATOM 0 HA LYS A 439 5.739 -6.463 3.223 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.442 -8.096 5.371 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.194 -8.038 5.363 1.00 15.00 H new ATOM 0 HG2 LYS A 439 5.466 -6.306 6.815 1.00 15.00 H new ATOM 0 HG3 LYS A 439 6.044 -5.521 5.359 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.922 -4.533 6.145 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.755 -5.229 4.545 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.739 -7.266 5.509 1.00 15.00 H new ATOM 0 HE3 LYS A 439 2.963 -6.634 7.128 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 0.919 -5.826 6.884 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 1.604 -4.639 5.881 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 0.920 -6.035 5.199 1.00 15.00 H new ATOM 182 N THR A 440 7.372 -8.319 2.857 1.00 15.00 N ATOM 183 CA THR A 440 8.346 -9.361 2.610 1.00 15.00 C ATOM 184 C THR A 440 8.824 -9.872 3.955 1.00 15.00 C ATOM 185 O THR A 440 8.733 -9.147 4.941 1.00 15.00 O ATOM 186 CB THR A 440 9.556 -8.867 1.801 1.00 15.00 C ATOM 187 OG1 THR A 440 10.224 -7.838 2.531 1.00 15.00 O ATOM 188 CG2 THR A 440 9.135 -8.344 0.438 1.00 15.00 C ATOM 0 H THR A 440 7.774 -7.384 2.928 1.00 15.00 H new ATOM 0 HA THR A 440 7.869 -10.143 2.020 1.00 15.00 H new ATOM 0 HB THR A 440 10.231 -9.708 1.642 1.00 15.00 H new ATOM 0 HG1 THR A 440 11.177 -7.840 2.301 1.00 15.00 H new ATOM 0 HG21 THR A 440 10.014 -8.003 -0.108 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.646 -9.141 -0.123 1.00 15.00 H new ATOM 0 HG23 THR A 440 8.442 -7.513 0.566 1.00 15.00 H new ATOM 196 N ALA A 441 9.221 -11.127 4.030 1.00 15.00 N ATOM 197 CA ALA A 441 9.742 -11.701 5.273 1.00 15.00 C ATOM 198 C ALA A 441 10.788 -10.795 5.960 1.00 15.00 C ATOM 199 O ALA A 441 10.983 -10.889 7.171 1.00 15.00 O ATOM 200 CB ALA A 441 10.337 -13.074 5.001 1.00 15.00 C ATOM 0 H ALA A 441 9.196 -11.778 3.245 1.00 15.00 H new ATOM 0 HA ALA A 441 8.901 -11.790 5.961 1.00 15.00 H new ATOM 0 HB1 ALA A 441 10.722 -13.494 5.930 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.566 -13.731 4.598 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.149 -12.982 4.280 1.00 15.00 H new ATOM 206 N ASP A 442 11.458 -9.922 5.196 1.00 15.00 N ATOM 207 CA ASP A 442 12.439 -8.995 5.775 1.00 15.00 C ATOM 208 C ASP A 442 11.782 -7.676 6.198 1.00 15.00 C ATOM 209 O ASP A 442 12.441 -6.777 6.720 1.00 15.00 O ATOM 210 CB ASP A 442 13.595 -8.729 4.801 1.00 15.00 C ATOM 211 CG ASP A 442 13.155 -8.032 3.531 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.649 -8.717 2.617 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.315 -6.799 3.434 1.00 15.00 O ATOM 0 H ASP A 442 11.341 -9.838 4.186 1.00 15.00 H new ATOM 0 HA ASP A 442 12.846 -9.472 6.667 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.349 -8.120 5.300 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.069 -9.676 4.543 1.00 15.00 H new ATOM 218 N GLY A 443 10.479 -7.575 5.973 1.00 15.00 N ATOM 219 CA GLY A 443 9.690 -6.477 6.506 1.00 15.00 C ATOM 220 C GLY A 443 9.609 -5.304 5.568 1.00 15.00 C ATOM 221 O GLY A 443 9.482 -4.156 6.004 1.00 15.00 O ATOM 0 H GLY A 443 9.945 -8.246 5.421 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.683 -6.832 6.723 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.123 -6.150 7.451 1.00 15.00 H new ATOM 225 N LYS A 444 9.675 -5.583 4.281 1.00 15.00 N ATOM 226 CA LYS A 444 9.387 -4.579 3.282 1.00 15.00 C ATOM 227 C LYS A 444 7.906 -4.330 3.227 1.00 15.00 C ATOM 228 O LYS A 444 7.149 -5.186 2.773 1.00 15.00 O ATOM 229 CB LYS A 444 9.864 -5.009 1.903 1.00 15.00 C ATOM 230 CG LYS A 444 11.355 -4.930 1.759 1.00 15.00 C ATOM 231 CD LYS A 444 11.804 -5.177 0.328 1.00 15.00 C ATOM 232 CE LYS A 444 13.319 -5.142 0.198 1.00 15.00 C ATOM 233 NZ LYS A 444 13.972 -6.264 0.923 1.00 15.00 N ATOM 0 H LYS A 444 9.926 -6.497 3.905 1.00 15.00 H new ATOM 0 HA LYS A 444 9.917 -3.669 3.564 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.538 -6.031 1.712 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.396 -4.378 1.147 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.699 -3.947 2.082 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.822 -5.663 2.417 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.433 -6.145 -0.008 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.365 -4.423 -0.326 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.592 -5.185 -0.856 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.693 -4.195 0.586 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 14.999 -6.229 0.765 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.776 -6.181 1.941 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.598 -7.169 0.571 1.00 15.00 H new ATOM 247 N THR A 445 7.477 -3.187 3.717 1.00 15.00 N ATOM 248 CA THR A 445 6.087 -2.844 3.598 1.00 15.00 C ATOM 249 C THR A 445 5.888 -2.003 2.341 1.00 15.00 C ATOM 250 O THR A 445 6.001 -0.778 2.365 1.00 15.00 O ATOM 251 CB THR A 445 5.594 -2.068 4.837 1.00 15.00 C ATOM 252 OG1 THR A 445 5.964 -2.779 6.028 1.00 15.00 O ATOM 253 CG2 THR A 445 4.082 -1.883 4.801 1.00 15.00 C ATOM 0 H THR A 445 8.060 -2.497 4.191 1.00 15.00 H new ATOM 0 HA THR A 445 5.504 -3.762 3.528 1.00 15.00 H new ATOM 0 HB THR A 445 6.060 -1.083 4.834 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.652 -2.284 6.814 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.762 -1.333 5.686 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.805 -1.325 3.907 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.596 -2.859 4.785 1.00 15.00 H new ATOM 261 N TYR A 446 5.637 -2.687 1.240 1.00 15.00 N ATOM 262 CA TYR A 446 5.265 -2.032 -0.008 1.00 15.00 C ATOM 263 C TYR A 446 3.767 -2.163 -0.240 1.00 15.00 C ATOM 264 O TYR A 446 3.157 -3.182 0.097 1.00 15.00 O ATOM 265 CB TYR A 446 6.050 -2.623 -1.186 1.00 15.00 C ATOM 266 CG TYR A 446 5.864 -4.111 -1.389 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.377 -5.025 -0.478 1.00 15.00 C ATOM 268 CD2 TYR A 446 5.183 -4.599 -2.495 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.215 -6.380 -0.660 1.00 15.00 C ATOM 270 CE2 TYR A 446 5.014 -5.956 -2.686 1.00 15.00 C ATOM 271 CZ TYR A 446 5.533 -6.844 -1.763 1.00 15.00 C ATOM 272 OH TYR A 446 5.367 -8.198 -1.940 1.00 15.00 O ATOM 0 H TYR A 446 5.684 -3.704 1.181 1.00 15.00 H new ATOM 0 HA TYR A 446 5.515 -0.974 0.066 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.753 -2.106 -2.098 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.110 -2.421 -1.036 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.913 -4.667 0.389 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.779 -3.906 -3.218 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.621 -7.076 0.059 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.480 -6.321 -3.551 1.00 15.00 H new ATOM 0 HH TYR A 446 4.864 -8.361 -2.765 1.00 15.00 H new ATOM 282 N TYR A 447 3.178 -1.141 -0.833 1.00 15.00 N ATOM 283 CA TYR A 447 1.740 -1.097 -0.996 1.00 15.00 C ATOM 284 C TYR A 447 1.312 -1.539 -2.388 1.00 15.00 C ATOM 285 O TYR A 447 1.669 -0.926 -3.396 1.00 15.00 O ATOM 286 CB TYR A 447 1.213 0.304 -0.691 1.00 15.00 C ATOM 287 CG TYR A 447 1.513 0.746 0.724 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.855 0.167 1.800 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.451 1.735 0.984 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.116 0.564 3.096 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.723 2.137 2.277 1.00 15.00 C ATOM 292 CZ TYR A 447 2.052 1.552 3.331 1.00 15.00 C ATOM 293 OH TYR A 447 2.309 1.961 4.622 1.00 15.00 O ATOM 0 H TYR A 447 3.674 -0.332 -1.209 1.00 15.00 H new ATOM 0 HA TYR A 447 1.307 -1.801 -0.285 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.655 1.014 -1.390 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.135 0.325 -0.853 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.125 -0.609 1.620 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.977 2.198 0.162 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.592 0.105 3.921 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.458 2.906 2.462 1.00 15.00 H new ATOM 0 HH TYR A 447 3.139 2.481 4.641 1.00 15.00 H new ATOM 303 N TYR A 448 0.552 -2.619 -2.414 1.00 15.00 N ATOM 304 CA TYR A 448 -0.052 -3.137 -3.624 1.00 15.00 C ATOM 305 C TYR A 448 -1.572 -3.035 -3.512 1.00 15.00 C ATOM 306 O TYR A 448 -2.196 -3.790 -2.788 1.00 15.00 O ATOM 307 CB TYR A 448 0.377 -4.596 -3.853 1.00 15.00 C ATOM 308 CG TYR A 448 -0.057 -5.181 -5.183 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.278 -5.832 -5.322 1.00 15.00 C ATOM 310 CD2 TYR A 448 0.762 -5.084 -6.300 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.669 -6.366 -6.535 1.00 15.00 C ATOM 312 CE2 TYR A 448 0.380 -5.615 -7.516 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.836 -6.254 -7.630 1.00 15.00 C ATOM 314 OH TYR A 448 -1.218 -6.785 -8.843 1.00 15.00 O ATOM 0 H TYR A 448 0.335 -3.167 -1.582 1.00 15.00 H new ATOM 0 HA TYR A 448 0.284 -2.548 -4.478 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.463 -4.657 -3.781 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.030 -5.211 -3.050 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -1.932 -5.922 -4.467 1.00 15.00 H new ATOM 0 HD2 TYR A 448 1.716 -4.584 -6.216 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.621 -6.868 -6.626 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.031 -5.530 -8.374 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.518 -6.618 -9.508 1.00 15.00 H new ATOM 324 N ASN A 449 -2.162 -2.100 -4.231 1.00 15.00 N ATOM 325 CA ASN A 449 -3.601 -1.818 -4.097 1.00 15.00 C ATOM 326 C ASN A 449 -4.390 -2.664 -5.039 1.00 15.00 C ATOM 327 O ASN A 449 -3.920 -2.999 -6.099 1.00 15.00 O ATOM 328 CB ASN A 449 -3.827 -0.328 -4.204 1.00 15.00 C ATOM 329 CG ASN A 449 -5.261 0.141 -4.525 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.031 -0.524 -5.214 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.597 1.345 -4.088 1.00 15.00 N ATOM 0 H ASN A 449 -1.680 -1.518 -4.915 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.972 -2.101 -3.112 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.524 0.129 -3.262 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.163 0.061 -4.976 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.509 1.736 -4.322 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.943 1.881 -3.517 1.00 15.00 H new ATOM 338 N ASN A 450 -5.589 -3.026 -4.615 1.00 15.00 N ATOM 339 CA ASN A 450 -6.268 -4.176 -5.172 1.00 15.00 C ATOM 340 C ASN A 450 -7.479 -3.808 -6.028 1.00 15.00 C ATOM 341 O ASN A 450 -8.181 -4.692 -6.519 1.00 15.00 O ATOM 342 CB ASN A 450 -6.656 -5.115 -4.030 1.00 15.00 C ATOM 343 CG ASN A 450 -7.524 -4.439 -2.963 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.738 -4.338 -3.135 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.948 -4.003 -1.828 1.00 15.00 N ATOM 0 H ASN A 450 -6.110 -2.538 -3.886 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.581 -4.678 -5.853 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.194 -5.971 -4.438 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.751 -5.501 -3.562 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.519 -3.582 -1.095 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.940 -4.094 -1.700 1.00 15.00 H new ATOM 352 N ARG A 451 -7.722 -2.520 -6.227 1.00 15.00 N ATOM 353 CA ARG A 451 -8.756 -2.097 -7.170 1.00 15.00 C ATOM 354 C ARG A 451 -8.121 -1.607 -8.464 1.00 15.00 C ATOM 355 O ARG A 451 -8.726 -1.657 -9.533 1.00 15.00 O ATOM 356 CB ARG A 451 -9.645 -0.992 -6.590 1.00 15.00 C ATOM 357 CG ARG A 451 -8.883 0.258 -6.189 1.00 15.00 C ATOM 358 CD ARG A 451 -9.818 1.385 -5.784 1.00 15.00 C ATOM 359 NE ARG A 451 -10.565 1.928 -6.916 1.00 15.00 N ATOM 360 CZ ARG A 451 -10.905 3.213 -7.024 1.00 15.00 C ATOM 361 NH1 ARG A 451 -10.493 4.090 -6.114 1.00 15.00 N ATOM 362 NH2 ARG A 451 -11.633 3.623 -8.054 1.00 15.00 N ATOM 0 H ARG A 451 -7.229 -1.759 -5.759 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.383 -2.966 -7.370 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.403 -0.724 -7.326 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -10.171 -1.381 -5.718 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -8.214 0.025 -5.360 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -8.259 0.585 -7.020 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.518 1.019 -5.033 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.239 2.183 -5.319 1.00 15.00 H new ATOM 0 HE ARG A 451 -10.841 1.291 -7.663 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -9.916 3.780 -5.332 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -10.754 5.073 -6.198 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -11.933 2.955 -8.764 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -11.893 4.606 -8.136 1.00 15.00 H new ATOM 376 N THR A 452 -6.902 -1.115 -8.348 1.00 15.00 N ATOM 377 CA THR A 452 -6.197 -0.548 -9.481 1.00 15.00 C ATOM 378 C THR A 452 -4.814 -1.191 -9.624 1.00 15.00 C ATOM 379 O THR A 452 -4.112 -0.982 -10.612 1.00 15.00 O ATOM 380 CB THR A 452 -6.069 0.972 -9.296 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.340 1.525 -8.922 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.582 1.651 -10.556 1.00 15.00 C ATOM 0 H THR A 452 -6.377 -1.097 -7.474 1.00 15.00 H new ATOM 0 HA THR A 452 -6.760 -0.749 -10.392 1.00 15.00 H new ATOM 0 HB THR A 452 -5.335 1.148 -8.509 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.200 2.348 -8.409 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.505 2.725 -10.384 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.603 1.256 -10.827 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.287 1.463 -11.366 1.00 15.00 H new ATOM 390 N LEU A 453 -4.454 -1.979 -8.610 1.00 15.00 N ATOM 391 CA LEU A 453 -3.209 -2.753 -8.563 1.00 15.00 C ATOM 392 C LEU A 453 -1.965 -1.910 -8.800 1.00 15.00 C ATOM 393 O LEU A 453 -1.493 -1.714 -9.920 1.00 15.00 O ATOM 394 CB LEU A 453 -3.248 -4.053 -9.387 1.00 15.00 C ATOM 395 CG LEU A 453 -3.879 -3.991 -10.784 1.00 15.00 C ATOM 396 CD1 LEU A 453 -3.231 -5.017 -11.696 1.00 15.00 C ATOM 397 CD2 LEU A 453 -5.378 -4.249 -10.709 1.00 15.00 C ATOM 0 H LEU A 453 -5.032 -2.101 -7.779 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.128 -3.092 -7.530 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.225 -4.412 -9.496 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.788 -4.802 -8.808 1.00 15.00 H new ATOM 0 HG LEU A 453 -3.714 -2.992 -11.189 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.687 -4.964 -12.685 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -2.164 -4.810 -11.777 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -3.377 -6.015 -11.282 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.806 -4.201 -11.710 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -5.556 -5.237 -10.286 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.846 -3.494 -10.077 1.00 15.00 H new ATOM 409 N TYR A 454 -1.476 -1.404 -7.678 1.00 15.00 N ATOM 410 CA TYR A 454 -0.291 -0.545 -7.614 1.00 15.00 C ATOM 411 C TYR A 454 0.826 -1.308 -6.947 1.00 15.00 C ATOM 412 O TYR A 454 0.559 -2.086 -6.046 1.00 15.00 O ATOM 413 CB TYR A 454 -0.559 0.669 -6.720 1.00 15.00 C ATOM 414 CG TYR A 454 -1.786 1.449 -7.043 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.972 0.965 -6.618 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.764 2.669 -7.703 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.137 1.618 -6.812 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.941 3.368 -7.916 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.136 2.837 -7.461 1.00 15.00 C ATOM 420 OH TYR A 454 -5.316 3.516 -7.663 1.00 15.00 O ATOM 0 H TYR A 454 -1.896 -1.579 -6.765 1.00 15.00 H new ATOM 0 HA TYR A 454 -0.040 -0.236 -8.629 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.628 0.328 -5.687 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.300 1.337 -6.778 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.989 0.017 -6.102 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.826 3.075 -8.052 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.065 1.190 -6.462 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.927 4.317 -8.431 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.134 4.356 -8.134 1.00 15.00 H new ATOM 430 N SER A 455 2.056 -1.059 -7.345 1.00 15.00 N ATOM 431 CA SER A 455 3.197 -1.500 -6.564 1.00 15.00 C ATOM 432 C SER A 455 4.096 -0.319 -6.265 1.00 15.00 C ATOM 433 O SER A 455 4.811 0.173 -7.140 1.00 15.00 O ATOM 434 CB SER A 455 3.987 -2.597 -7.271 1.00 15.00 C ATOM 435 OG SER A 455 4.112 -2.328 -8.659 1.00 15.00 O ATOM 0 H SER A 455 2.293 -0.556 -8.200 1.00 15.00 H new ATOM 0 HA SER A 455 2.820 -1.923 -5.633 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.977 -2.681 -6.824 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.490 -3.556 -7.127 1.00 15.00 H new ATOM 0 HG SER A 455 4.392 -1.398 -8.788 1.00 15.00 H new ATOM 441 N THR A 456 4.025 0.175 -5.047 1.00 15.00 N ATOM 442 CA THR A 456 4.832 1.307 -4.667 1.00 15.00 C ATOM 443 C THR A 456 5.444 1.119 -3.288 1.00 15.00 C ATOM 444 O THR A 456 4.760 0.790 -2.315 1.00 15.00 O ATOM 445 CB THR A 456 4.030 2.629 -4.730 1.00 15.00 C ATOM 446 OG1 THR A 456 4.861 3.731 -4.343 1.00 15.00 O ATOM 447 CG2 THR A 456 2.789 2.581 -3.846 1.00 15.00 C ATOM 0 H THR A 456 3.420 -0.189 -4.310 1.00 15.00 H new ATOM 0 HA THR A 456 5.644 1.373 -5.391 1.00 15.00 H new ATOM 0 HB THR A 456 3.702 2.764 -5.760 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.344 4.562 -4.388 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.254 3.528 -3.918 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.139 1.771 -4.175 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.086 2.410 -2.811 1.00 15.00 H new ATOM 455 N TRP A 457 6.754 1.284 -3.232 1.00 15.00 N ATOM 456 CA TRP A 457 7.488 1.286 -1.969 1.00 15.00 C ATOM 457 C TRP A 457 7.316 2.630 -1.255 1.00 15.00 C ATOM 458 O TRP A 457 7.857 2.842 -0.169 1.00 15.00 O ATOM 459 CB TRP A 457 8.979 1.028 -2.218 1.00 15.00 C ATOM 460 CG TRP A 457 9.251 -0.107 -3.161 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.411 -0.020 -4.513 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.399 -1.493 -2.829 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.644 -1.264 -5.042 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.641 -2.185 -4.031 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.347 -2.216 -1.635 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.832 -3.563 -4.073 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.535 -3.585 -1.679 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.774 -4.246 -2.890 1.00 15.00 C ATOM 0 H TRP A 457 7.341 1.420 -4.055 1.00 15.00 H new ATOM 0 HA TRP A 457 7.087 0.492 -1.340 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.433 1.935 -2.617 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.466 0.820 -1.265 1.00 15.00 H new ATOM 0 HD1 TRP A 457 9.361 0.895 -5.084 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.795 -1.469 -6.030 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.164 -1.715 -0.696 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 10.019 -4.074 -5.006 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.497 -4.155 -0.762 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.915 -5.317 -2.890 1.00 15.00 H new ATOM 479 N GLU A 458 6.569 3.533 -1.877 1.00 15.00 N ATOM 480 CA GLU A 458 6.324 4.854 -1.318 1.00 15.00 C ATOM 481 C GLU A 458 4.914 4.924 -0.742 1.00 15.00 C ATOM 482 O GLU A 458 3.936 4.645 -1.438 1.00 15.00 O ATOM 483 CB GLU A 458 6.512 5.925 -2.399 1.00 15.00 C ATOM 484 CG GLU A 458 6.321 7.350 -1.900 1.00 15.00 C ATOM 485 CD GLU A 458 6.544 8.386 -2.985 1.00 15.00 C ATOM 486 OE1 GLU A 458 7.707 8.792 -3.191 1.00 15.00 O ATOM 487 OE2 GLU A 458 5.558 8.797 -3.632 1.00 15.00 O ATOM 0 H GLU A 458 6.119 3.371 -2.778 1.00 15.00 H new ATOM 0 HA GLU A 458 7.039 5.038 -0.516 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.513 5.830 -2.820 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.807 5.737 -3.208 1.00 15.00 H new ATOM 0 HG2 GLU A 458 5.312 7.459 -1.502 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.011 7.538 -1.077 1.00 15.00 H new ATOM 494 N LYS A 459 4.825 5.294 0.529 1.00 15.00 N ATOM 495 CA LYS A 459 3.544 5.416 1.215 1.00 15.00 C ATOM 496 C LYS A 459 2.691 6.508 0.567 1.00 15.00 C ATOM 497 O LYS A 459 3.076 7.675 0.546 1.00 15.00 O ATOM 498 CB LYS A 459 3.783 5.740 2.692 1.00 15.00 C ATOM 499 CG LYS A 459 2.534 5.694 3.564 1.00 15.00 C ATOM 500 CD LYS A 459 2.821 6.296 4.932 1.00 15.00 C ATOM 501 CE LYS A 459 2.944 5.232 6.011 1.00 15.00 C ATOM 502 NZ LYS A 459 1.612 4.760 6.473 1.00 15.00 N ATOM 0 H LYS A 459 5.633 5.517 1.111 1.00 15.00 H new ATOM 0 HA LYS A 459 3.008 4.470 1.136 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.514 5.037 3.091 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.224 6.734 2.765 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.725 6.242 3.081 1.00 15.00 H new ATOM 0 HG3 LYS A 459 2.199 4.663 3.676 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.744 6.874 4.887 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.023 6.990 5.197 1.00 15.00 H new ATOM 0 HE2 LYS A 459 3.516 4.388 5.626 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.501 5.635 6.857 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.736 4.035 7.208 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.076 5.561 6.864 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 1.090 4.353 5.671 1.00 15.00 H new ATOM 516 N PRO A 460 1.533 6.129 0.005 1.00 15.00 N ATOM 517 CA PRO A 460 0.610 7.076 -0.630 1.00 15.00 C ATOM 518 C PRO A 460 0.015 8.062 0.375 1.00 15.00 C ATOM 519 O PRO A 460 -0.054 7.780 1.572 1.00 15.00 O ATOM 520 CB PRO A 460 -0.479 6.177 -1.223 1.00 15.00 C ATOM 521 CG PRO A 460 -0.396 4.904 -0.459 1.00 15.00 C ATOM 522 CD PRO A 460 1.042 4.745 -0.067 1.00 15.00 C ATOM 0 HA PRO A 460 1.108 7.697 -1.374 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.464 6.633 -1.122 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -0.314 6.009 -2.287 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.038 4.936 0.421 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.729 4.063 -1.067 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.143 4.233 0.890 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.596 4.160 -0.801 1.00 15.00 H new