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 141:sc= 1.1 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.712 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.457 USER MOD Set 2.2: A 450 ASN : amide:sc= -0.535 K(o=-0.99,f=2.1) USER MOD Set 3.1: A 440 THR OG1 : rot 142:sc= -1.95! USER MOD Set 3.2: A 444 LYS NZ :NH3+ 130:sc= 0.567 (180deg=-0.778!) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -152:sc= -2.18! (180deg=-3.76!) USER MOD Single : A 445 THR OG1 : rot 180:sc= -0.825 USER MOD Single : A 446 TYR OH : 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= -4.51! C(o=-4.5!,f=-19!) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -104:sc= 1.2 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.068 0.007 -0.277 1.00 15.00 N ATOM 72 CA GLU A 434 -8.623 -0.253 -1.642 1.00 15.00 C ATOM 73 C GLU A 434 -7.152 -0.593 -1.679 1.00 15.00 C ATOM 74 O GLU A 434 -6.698 -1.363 -2.522 1.00 15.00 O ATOM 75 CB GLU A 434 -8.862 0.945 -2.558 1.00 15.00 C ATOM 76 CG GLU A 434 -8.559 2.298 -1.930 1.00 15.00 C ATOM 77 CD GLU A 434 -9.749 2.864 -1.185 1.00 15.00 C ATOM 78 OE1 GLU A 434 -9.965 2.474 -0.026 1.00 15.00 O ATOM 79 OE2 GLU A 434 -10.480 3.691 -1.768 1.00 15.00 O ATOM 0 HA GLU A 434 -9.211 -1.099 -1.999 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.249 0.829 -3.452 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.903 0.935 -2.882 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.718 2.198 -1.244 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.254 2.997 -2.708 1.00 15.00 H new ATOM 86 N TRP A 435 -6.412 -0.007 -0.766 1.00 15.00 N ATOM 87 CA TRP A 435 -4.976 -0.144 -0.757 1.00 15.00 C ATOM 88 C TRP A 435 -4.576 -1.337 0.062 1.00 15.00 C ATOM 89 O TRP A 435 -5.203 -1.641 1.077 1.00 15.00 O ATOM 90 CB TRP A 435 -4.329 1.113 -0.192 1.00 15.00 C ATOM 91 CG TRP A 435 -4.170 2.196 -1.204 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.097 3.129 -1.573 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.004 2.445 -1.990 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.564 3.954 -2.540 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.279 3.555 -2.809 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.747 1.836 -2.074 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.340 4.068 -3.703 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.819 2.345 -2.958 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.117 3.451 -3.762 1.00 15.00 C ATOM 0 H TRP A 435 -6.786 0.573 -0.015 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.634 -0.286 -1.782 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.933 1.484 0.636 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.351 0.859 0.216 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.095 3.208 -1.169 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.047 4.735 -2.984 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.508 0.982 -1.457 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.568 4.920 -4.326 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.154 1.882 -3.031 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.368 3.826 -4.443 1.00 15.00 H new ATOM 110 N THR A 436 -3.516 -1.996 -0.351 1.00 15.00 N ATOM 111 CA THR A 436 -3.067 -3.123 0.369 1.00 15.00 C ATOM 112 C THR A 436 -1.609 -2.928 0.722 1.00 15.00 C ATOM 113 O THR A 436 -0.881 -2.276 -0.012 1.00 15.00 O ATOM 114 CB THR A 436 -3.302 -4.468 -0.369 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.581 -4.988 -0.016 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.243 -5.508 -0.030 1.00 15.00 C ATOM 0 H THR A 436 -2.966 -1.759 -1.177 1.00 15.00 H new ATOM 0 HA THR A 436 -3.664 -3.197 1.278 1.00 15.00 H new ATOM 0 HB THR A 436 -3.245 -4.263 -1.438 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.730 -5.836 -0.484 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.452 -6.430 -0.572 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.260 -5.134 -0.317 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.257 -5.705 1.042 1.00 15.00 H new ATOM 124 N GLU A 437 -1.198 -3.408 1.865 1.00 15.00 N ATOM 125 CA GLU A 437 0.226 -3.464 2.153 1.00 15.00 C ATOM 126 C GLU A 437 0.698 -4.910 2.200 1.00 15.00 C ATOM 127 O GLU A 437 0.121 -5.752 2.888 1.00 15.00 O ATOM 128 CB GLU A 437 0.601 -2.735 3.449 1.00 15.00 C ATOM 129 CG GLU A 437 0.124 -3.403 4.718 1.00 15.00 C ATOM 130 CD GLU A 437 -1.349 -3.197 4.995 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.184 -3.882 4.371 1.00 15.00 O ATOM 132 OE2 GLU A 437 -1.672 -2.355 5.858 1.00 15.00 O ATOM 0 H GLU A 437 -1.807 -3.761 2.603 1.00 15.00 H new ATOM 0 HA GLU A 437 0.734 -2.942 1.342 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.686 -2.638 3.493 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.192 -1.725 3.412 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.327 -4.472 4.654 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.700 -3.019 5.560 1.00 15.00 H new ATOM 139 N TYR A 438 1.746 -5.196 1.462 1.00 15.00 N ATOM 140 CA TYR A 438 2.318 -6.528 1.450 1.00 15.00 C ATOM 141 C TYR A 438 3.724 -6.495 1.998 1.00 15.00 C ATOM 142 O TYR A 438 4.435 -5.502 1.857 1.00 15.00 O ATOM 143 CB TYR A 438 2.349 -7.136 0.046 1.00 15.00 C ATOM 144 CG TYR A 438 1.017 -7.649 -0.458 1.00 15.00 C ATOM 145 CD1 TYR A 438 0.243 -8.512 0.311 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.547 -7.294 -1.714 1.00 15.00 C ATOM 147 CE1 TYR A 438 -0.963 -9.001 -0.160 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.659 -7.776 -2.191 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.409 -8.630 -1.411 1.00 15.00 C ATOM 150 OH TYR A 438 -2.607 -9.116 -1.886 1.00 15.00 O ATOM 0 H TYR A 438 2.222 -4.524 0.860 1.00 15.00 H new ATOM 0 HA TYR A 438 1.679 -7.151 2.076 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.719 -6.384 -0.651 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.065 -7.958 0.038 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.589 -8.805 1.291 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.133 -6.629 -2.331 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.552 -9.670 0.449 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.011 -7.485 -3.170 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.774 -8.756 -2.782 1.00 15.00 H new ATOM 160 N LYS A 439 4.121 -7.591 2.605 1.00 15.00 N ATOM 161 CA LYS A 439 5.454 -7.707 3.157 1.00 15.00 C ATOM 162 C LYS A 439 6.198 -8.881 2.566 1.00 15.00 C ATOM 163 O LYS A 439 5.632 -9.946 2.316 1.00 15.00 O ATOM 164 CB LYS A 439 5.434 -7.865 4.678 1.00 15.00 C ATOM 165 CG LYS A 439 5.534 -6.561 5.437 1.00 15.00 C ATOM 166 CD LYS A 439 4.293 -5.709 5.273 1.00 15.00 C ATOM 167 CE LYS A 439 3.118 -6.179 6.133 1.00 15.00 C ATOM 168 NZ LYS A 439 2.603 -7.524 5.749 1.00 15.00 N ATOM 0 H LYS A 439 3.538 -8.418 2.730 1.00 15.00 H new ATOM 0 HA LYS A 439 5.965 -6.779 2.900 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.513 -8.371 4.968 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.260 -8.510 4.976 1.00 15.00 H new ATOM 0 HG2 LYS A 439 5.693 -6.769 6.495 1.00 15.00 H new ATOM 0 HG3 LYS A 439 6.404 -6.005 5.088 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.533 -4.677 5.530 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.993 -5.715 4.225 1.00 15.00 H new ATOM 0 HE2 LYS A 439 3.428 -6.202 7.178 1.00 15.00 H new ATOM 0 HE3 LYS A 439 2.309 -5.453 6.057 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 1.594 -7.592 5.992 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.723 -7.662 4.725 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 3.133 -8.258 6.262 1.00 15.00 H new ATOM 182 N THR A 440 7.477 -8.672 2.377 1.00 15.00 N ATOM 183 CA THR A 440 8.403 -9.748 2.099 1.00 15.00 C ATOM 184 C THR A 440 8.919 -10.245 3.431 1.00 15.00 C ATOM 185 O THR A 440 8.903 -9.490 4.396 1.00 15.00 O ATOM 186 CB THR A 440 9.583 -9.309 1.217 1.00 15.00 C ATOM 187 OG1 THR A 440 10.143 -8.100 1.729 1.00 15.00 O ATOM 188 CG2 THR A 440 9.160 -9.112 -0.229 1.00 15.00 C ATOM 0 H THR A 440 7.909 -7.749 2.411 1.00 15.00 H new ATOM 0 HA THR A 440 7.882 -10.528 1.544 1.00 15.00 H new ATOM 0 HB THR A 440 10.332 -10.101 1.239 1.00 15.00 H new ATOM 0 HG1 THR A 440 11.118 -8.123 1.630 1.00 15.00 H new ATOM 0 HG21 THR A 440 10.021 -8.802 -0.821 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.766 -10.049 -0.624 1.00 15.00 H new ATOM 0 HG23 THR A 440 8.388 -8.344 -0.281 1.00 15.00 H new ATOM 196 N ALA A 441 9.278 -11.514 3.514 1.00 15.00 N ATOM 197 CA ALA A 441 9.726 -12.117 4.774 1.00 15.00 C ATOM 198 C ALA A 441 10.757 -11.247 5.518 1.00 15.00 C ATOM 199 O ALA A 441 10.848 -11.304 6.745 1.00 15.00 O ATOM 200 CB ALA A 441 10.297 -13.504 4.517 1.00 15.00 C ATOM 0 H ALA A 441 9.270 -12.157 2.722 1.00 15.00 H new ATOM 0 HA ALA A 441 8.851 -12.193 5.419 1.00 15.00 H new ATOM 0 HB1 ALA A 441 10.626 -13.942 5.459 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.529 -14.137 4.071 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.145 -13.428 3.836 1.00 15.00 H new ATOM 206 N ASP A 442 11.520 -10.436 4.783 1.00 15.00 N ATOM 207 CA ASP A 442 12.516 -9.546 5.391 1.00 15.00 C ATOM 208 C ASP A 442 11.871 -8.272 5.969 1.00 15.00 C ATOM 209 O ASP A 442 12.549 -7.436 6.566 1.00 15.00 O ATOM 210 CB ASP A 442 13.604 -9.177 4.375 1.00 15.00 C ATOM 211 CG ASP A 442 13.080 -8.353 3.220 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.524 -8.931 2.268 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.228 -7.118 3.249 1.00 15.00 O ATOM 0 H ASP A 442 11.469 -10.376 3.766 1.00 15.00 H new ATOM 0 HA ASP A 442 12.973 -10.090 6.218 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.393 -8.621 4.882 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.056 -10.090 3.987 1.00 15.00 H new ATOM 218 N GLY A 443 10.563 -8.139 5.777 1.00 15.00 N ATOM 219 CA GLY A 443 9.793 -7.091 6.430 1.00 15.00 C ATOM 220 C GLY A 443 9.719 -5.831 5.617 1.00 15.00 C ATOM 221 O GLY A 443 9.623 -4.730 6.160 1.00 15.00 O ATOM 0 H GLY A 443 10.013 -8.748 5.171 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.783 -7.454 6.622 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.241 -6.867 7.398 1.00 15.00 H new ATOM 225 N LYS A 444 9.765 -5.988 4.310 1.00 15.00 N ATOM 226 CA LYS A 444 9.526 -4.876 3.420 1.00 15.00 C ATOM 227 C LYS A 444 8.053 -4.604 3.305 1.00 15.00 C ATOM 228 O LYS A 444 7.311 -5.398 2.732 1.00 15.00 O ATOM 229 CB LYS A 444 10.109 -5.133 2.041 1.00 15.00 C ATOM 230 CG LYS A 444 11.576 -4.847 2.014 1.00 15.00 C ATOM 231 CD LYS A 444 12.110 -4.674 0.604 1.00 15.00 C ATOM 232 CE LYS A 444 12.261 -6.005 -0.116 1.00 15.00 C ATOM 233 NZ LYS A 444 13.347 -6.832 0.471 1.00 15.00 N ATOM 0 H LYS A 444 9.965 -6.873 3.844 1.00 15.00 H new ATOM 0 HA LYS A 444 10.023 -4.003 3.844 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.932 -6.170 1.756 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.600 -4.509 1.306 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.777 -3.943 2.588 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.110 -5.661 2.504 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.437 -4.030 0.038 1.00 15.00 H new ATOM 0 HD3 LYS A 444 13.076 -4.171 0.642 1.00 15.00 H new ATOM 0 HE2 LYS A 444 11.320 -6.553 -0.067 1.00 15.00 H new ATOM 0 HE3 LYS A 444 12.471 -5.826 -1.170 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.990 -7.790 0.660 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 14.143 -6.884 -0.196 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.669 -6.401 1.361 1.00 15.00 H new ATOM 247 N THR A 445 7.622 -3.495 3.867 1.00 15.00 N ATOM 248 CA THR A 445 6.238 -3.126 3.763 1.00 15.00 C ATOM 249 C THR A 445 6.057 -2.183 2.577 1.00 15.00 C ATOM 250 O THR A 445 6.180 -0.965 2.708 1.00 15.00 O ATOM 251 CB THR A 445 5.758 -2.431 5.054 1.00 15.00 C ATOM 252 OG1 THR A 445 6.119 -3.231 6.186 1.00 15.00 O ATOM 253 CG2 THR A 445 4.249 -2.216 5.037 1.00 15.00 C ATOM 0 H THR A 445 8.206 -2.845 4.393 1.00 15.00 H new ATOM 0 HA THR A 445 5.644 -4.028 3.616 1.00 15.00 H new ATOM 0 HB THR A 445 6.238 -1.455 5.119 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.817 -2.791 7.008 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.941 -1.724 5.960 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.980 -1.591 4.186 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.745 -3.179 4.953 1.00 15.00 H new ATOM 261 N TYR A 446 5.806 -2.762 1.420 1.00 15.00 N ATOM 262 CA TYR A 446 5.468 -1.991 0.229 1.00 15.00 C ATOM 263 C TYR A 446 3.971 -2.063 -0.039 1.00 15.00 C ATOM 264 O TYR A 446 3.325 -3.077 0.238 1.00 15.00 O ATOM 265 CB TYR A 446 6.261 -2.490 -0.985 1.00 15.00 C ATOM 266 CG TYR A 446 6.091 -3.964 -1.286 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.670 -4.931 -0.474 1.00 15.00 C ATOM 268 CD2 TYR A 446 5.361 -4.383 -2.389 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.526 -6.274 -0.748 1.00 15.00 C ATOM 270 CE2 TYR A 446 5.210 -5.725 -2.672 1.00 15.00 C ATOM 271 CZ TYR A 446 5.794 -6.668 -1.850 1.00 15.00 C ATOM 272 OH TYR A 446 5.642 -8.007 -2.129 1.00 15.00 O ATOM 0 H TYR A 446 5.829 -3.771 1.274 1.00 15.00 H new ATOM 0 HA TYR A 446 5.739 -0.950 0.404 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.958 -1.916 -1.861 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.319 -2.286 -0.820 1.00 15.00 H new ATOM 0 HD1 TYR A 446 7.244 -4.625 0.388 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.904 -3.648 -3.035 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.982 -7.012 -0.105 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.637 -6.036 -3.533 1.00 15.00 H new ATOM 0 HH TYR A 446 5.099 -8.113 -2.938 1.00 15.00 H new ATOM 282 N TYR A 447 3.421 -0.996 -0.600 1.00 15.00 N ATOM 283 CA TYR A 447 1.985 -0.897 -0.772 1.00 15.00 C ATOM 284 C TYR A 447 1.549 -1.310 -2.166 1.00 15.00 C ATOM 285 O TYR A 447 1.866 -0.663 -3.167 1.00 15.00 O ATOM 286 CB TYR A 447 1.499 0.511 -0.436 1.00 15.00 C ATOM 287 CG TYR A 447 1.833 0.895 0.984 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.241 0.227 2.045 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.751 1.896 1.267 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.547 0.545 3.352 1.00 15.00 C ATOM 291 CE2 TYR A 447 3.063 2.226 2.570 1.00 15.00 C ATOM 292 CZ TYR A 447 2.461 1.549 3.611 1.00 15.00 C ATOM 293 OH TYR A 447 2.770 1.878 4.911 1.00 15.00 O ATOM 0 H TYR A 447 3.947 -0.192 -0.941 1.00 15.00 H new ATOM 0 HA TYR A 447 1.522 -1.596 -0.075 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.953 1.226 -1.122 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.421 0.568 -0.584 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.526 -0.558 1.844 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.229 2.425 0.455 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.076 0.014 4.166 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.776 3.011 2.774 1.00 15.00 H new ATOM 0 HH TYR A 447 3.430 2.603 4.917 1.00 15.00 H new ATOM 303 N TYR A 448 0.829 -2.414 -2.198 1.00 15.00 N ATOM 304 CA TYR A 448 0.216 -2.936 -3.396 1.00 15.00 C ATOM 305 C TYR A 448 -1.299 -2.828 -3.253 1.00 15.00 C ATOM 306 O TYR A 448 -1.889 -3.497 -2.431 1.00 15.00 O ATOM 307 CB TYR A 448 0.639 -4.398 -3.583 1.00 15.00 C ATOM 308 CG TYR A 448 0.272 -5.011 -4.917 1.00 15.00 C ATOM 309 CD1 TYR A 448 -0.951 -5.645 -5.105 1.00 15.00 C ATOM 310 CD2 TYR A 448 1.164 -4.976 -5.980 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.271 -6.226 -6.318 1.00 15.00 C ATOM 312 CE2 TYR A 448 0.849 -5.549 -7.194 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.367 -6.174 -7.359 1.00 15.00 C ATOM 314 OH TYR A 448 -0.668 -6.760 -8.567 1.00 15.00 O ATOM 0 H TYR A 448 0.652 -2.984 -1.371 1.00 15.00 H new ATOM 0 HA TYR A 448 0.535 -2.368 -4.270 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.719 -4.466 -3.455 1.00 15.00 H new ATOM 0 HB3 TYR A 448 0.186 -4.994 -2.791 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -1.661 -5.684 -4.292 1.00 15.00 H new ATOM 0 HD2 TYR A 448 2.121 -4.492 -5.854 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.223 -6.718 -6.450 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.553 -5.508 -8.012 1.00 15.00 H new ATOM 0 HH TYR A 448 0.078 -6.629 -9.189 1.00 15.00 H new ATOM 324 N ASN A 449 -1.925 -1.965 -4.023 1.00 15.00 N ATOM 325 CA ASN A 449 -3.371 -1.752 -3.901 1.00 15.00 C ATOM 326 C ASN A 449 -4.120 -2.682 -4.794 1.00 15.00 C ATOM 327 O ASN A 449 -3.637 -3.056 -5.838 1.00 15.00 O ATOM 328 CB ASN A 449 -3.677 -0.285 -4.058 1.00 15.00 C ATOM 329 CG ASN A 449 -5.132 0.093 -4.396 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.861 -0.633 -5.063 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.537 1.289 -4.009 1.00 15.00 N ATOM 0 H ASN A 449 -1.470 -1.398 -4.738 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.727 -2.012 -2.904 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.402 0.220 -3.132 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.033 0.114 -4.841 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.467 1.620 -4.265 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.919 1.882 -3.454 1.00 15.00 H new ATOM 338 N ASN A 450 -5.291 -3.083 -4.338 1.00 15.00 N ATOM 339 CA ASN A 450 -5.947 -4.253 -4.869 1.00 15.00 C ATOM 340 C ASN A 450 -7.209 -3.904 -5.653 1.00 15.00 C ATOM 341 O ASN A 450 -7.898 -4.788 -6.159 1.00 15.00 O ATOM 342 CB ASN A 450 -6.242 -5.207 -3.712 1.00 15.00 C ATOM 343 CG ASN A 450 -7.083 -4.565 -2.599 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.307 -4.530 -2.703 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.467 -4.082 -1.503 1.00 15.00 N ATOM 0 H ASN A 450 -5.807 -2.610 -3.596 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.285 -4.740 -5.585 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.766 -6.082 -4.096 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.300 -5.559 -3.290 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.017 -3.680 -0.744 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.450 -4.118 -1.432 1.00 15.00 H new ATOM 352 N ARG A 451 -7.500 -2.618 -5.765 1.00 15.00 N ATOM 353 CA ARG A 451 -8.573 -2.154 -6.636 1.00 15.00 C ATOM 354 C ARG A 451 -8.008 -1.784 -7.994 1.00 15.00 C ATOM 355 O ARG A 451 -8.629 -1.994 -9.038 1.00 15.00 O ATOM 356 CB ARG A 451 -9.286 -0.932 -6.045 1.00 15.00 C ATOM 357 CG ARG A 451 -10.331 -0.342 -6.979 1.00 15.00 C ATOM 358 CD ARG A 451 -11.266 0.627 -6.270 1.00 15.00 C ATOM 359 NE ARG A 451 -10.624 1.903 -5.949 1.00 15.00 N ATOM 360 CZ ARG A 451 -10.808 2.560 -4.803 1.00 15.00 C ATOM 361 NH1 ARG A 451 -11.609 2.063 -3.865 1.00 15.00 N ATOM 362 NH2 ARG A 451 -10.207 3.724 -4.591 1.00 15.00 N ATOM 0 H ARG A 451 -7.010 -1.876 -5.265 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.295 -2.965 -6.734 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -9.764 -1.216 -5.107 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -8.547 -0.167 -5.807 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -9.831 0.174 -7.798 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -10.916 -1.149 -7.421 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -12.136 0.812 -6.900 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -11.630 0.167 -5.351 1.00 15.00 H new ATOM 0 HE ARG A 451 -9.999 2.314 -6.643 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -12.086 1.175 -4.020 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -11.746 2.570 -2.990 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -9.599 4.122 -5.307 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -10.353 4.221 -3.712 1.00 15.00 H new ATOM 376 N THR A 452 -6.827 -1.207 -7.961 1.00 15.00 N ATOM 377 CA THR A 452 -6.220 -0.646 -9.145 1.00 15.00 C ATOM 378 C THR A 452 -4.804 -1.186 -9.334 1.00 15.00 C ATOM 379 O THR A 452 -4.134 -0.878 -10.319 1.00 15.00 O ATOM 380 CB THR A 452 -6.206 0.881 -9.011 1.00 15.00 C ATOM 381 OG1 THR A 452 -6.931 1.258 -7.825 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.861 1.539 -10.201 1.00 15.00 C ATOM 0 H THR A 452 -6.263 -1.114 -7.116 1.00 15.00 H new ATOM 0 HA THR A 452 -6.799 -0.931 -10.024 1.00 15.00 H new ATOM 0 HB THR A 452 -5.168 1.208 -8.954 1.00 15.00 H new ATOM 0 HG1 THR A 452 -6.469 2.000 -7.382 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.836 2.622 -10.078 1.00 15.00 H new ATOM 0 HG22 THR A 452 -6.324 1.265 -11.109 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.896 1.206 -10.277 1.00 15.00 H new ATOM 390 N LEU A 453 -4.384 -1.996 -8.358 1.00 15.00 N ATOM 391 CA LEU A 453 -3.095 -2.696 -8.349 1.00 15.00 C ATOM 392 C LEU A 453 -1.901 -1.792 -8.616 1.00 15.00 C ATOM 393 O LEU A 453 -1.509 -1.522 -9.750 1.00 15.00 O ATOM 394 CB LEU A 453 -3.087 -3.983 -9.189 1.00 15.00 C ATOM 395 CG LEU A 453 -3.755 -3.921 -10.567 1.00 15.00 C ATOM 396 CD1 LEU A 453 -3.023 -4.817 -11.552 1.00 15.00 C ATOM 397 CD2 LEU A 453 -5.214 -4.345 -10.472 1.00 15.00 C ATOM 0 H LEU A 453 -4.946 -2.189 -7.529 1.00 15.00 H new ATOM 0 HA LEU A 453 -2.969 -3.027 -7.318 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.050 -4.289 -9.329 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.576 -4.767 -8.611 1.00 15.00 H new ATOM 0 HG LEU A 453 -3.709 -2.891 -10.922 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.510 -4.762 -12.526 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.988 -4.487 -11.644 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -3.045 -5.846 -11.193 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.673 -4.295 -11.460 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -5.272 -5.367 -10.096 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.743 -3.678 -9.792 1.00 15.00 H new ATOM 409 N TYR A 454 -1.348 -1.331 -7.504 1.00 15.00 N ATOM 410 CA TYR A 454 -0.190 -0.436 -7.478 1.00 15.00 C ATOM 411 C TYR A 454 0.960 -1.157 -6.815 1.00 15.00 C ATOM 412 O TYR A 454 0.729 -1.950 -5.915 1.00 15.00 O ATOM 413 CB TYR A 454 -0.482 0.792 -6.611 1.00 15.00 C ATOM 414 CG TYR A 454 -1.738 1.531 -6.934 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.903 1.017 -6.486 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.761 2.741 -7.609 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.091 1.631 -6.669 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.960 3.405 -7.809 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.132 2.846 -7.332 1.00 15.00 C ATOM 420 OH TYR A 454 -5.328 3.502 -7.513 1.00 15.00 O ATOM 0 H TYR A 454 -1.694 -1.570 -6.575 1.00 15.00 H new ATOM 0 HA TYR A 454 0.039 -0.139 -8.501 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.527 0.475 -5.569 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.357 1.483 -6.698 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.884 0.075 -5.959 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.841 3.168 -7.980 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.001 1.179 -6.302 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.980 4.350 -8.332 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.172 4.340 -7.997 1.00 15.00 H new ATOM 430 N SER A 455 2.177 -0.868 -7.218 1.00 15.00 N ATOM 431 CA SER A 455 3.328 -1.285 -6.443 1.00 15.00 C ATOM 432 C SER A 455 4.185 -0.076 -6.096 1.00 15.00 C ATOM 433 O SER A 455 4.962 0.414 -6.917 1.00 15.00 O ATOM 434 CB SER A 455 4.143 -2.350 -7.174 1.00 15.00 C ATOM 435 OG SER A 455 4.176 -2.100 -8.571 1.00 15.00 O ATOM 0 H SER A 455 2.396 -0.351 -8.069 1.00 15.00 H new ATOM 0 HA SER A 455 2.972 -1.738 -5.518 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.159 -2.368 -6.781 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.712 -3.334 -6.988 1.00 15.00 H new ATOM 0 HG SER A 455 4.705 -2.795 -9.015 1.00 15.00 H new ATOM 441 N THR A 456 3.995 0.437 -4.892 1.00 15.00 N ATOM 442 CA THR A 456 4.728 1.602 -4.446 1.00 15.00 C ATOM 443 C THR A 456 5.395 1.339 -3.101 1.00 15.00 C ATOM 444 O THR A 456 4.746 0.947 -2.130 1.00 15.00 O ATOM 445 CB THR A 456 3.817 2.855 -4.360 1.00 15.00 C ATOM 446 OG1 THR A 456 4.545 3.971 -3.822 1.00 15.00 O ATOM 447 CG2 THR A 456 2.584 2.593 -3.507 1.00 15.00 C ATOM 0 H THR A 456 3.338 0.062 -4.208 1.00 15.00 H new ATOM 0 HA THR A 456 5.501 1.802 -5.188 1.00 15.00 H new ATOM 0 HB THR A 456 3.490 3.089 -5.373 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.275 4.120 -2.892 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.970 3.493 -3.470 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.007 1.777 -3.943 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.891 2.321 -2.497 1.00 15.00 H new ATOM 455 N TRP A 457 6.704 1.521 -3.066 1.00 15.00 N ATOM 456 CA TRP A 457 7.466 1.396 -1.828 1.00 15.00 C ATOM 457 C TRP A 457 7.284 2.634 -0.950 1.00 15.00 C ATOM 458 O TRP A 457 7.771 2.683 0.179 1.00 15.00 O ATOM 459 CB TRP A 457 8.956 1.196 -2.132 1.00 15.00 C ATOM 460 CG TRP A 457 9.242 0.026 -3.026 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.324 0.037 -4.387 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.493 -1.325 -2.622 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.605 -1.223 -4.855 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.712 -2.078 -3.791 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.553 -1.971 -1.387 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.985 -3.444 -3.760 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.821 -3.326 -1.357 1.00 15.00 C ATOM 468 CH2 TRP A 457 10.035 -4.050 -2.537 1.00 15.00 C ATOM 0 H TRP A 457 7.267 1.757 -3.883 1.00 15.00 H new ATOM 0 HA TRP A 457 7.090 0.525 -1.291 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.346 2.101 -2.598 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.494 1.063 -1.193 1.00 15.00 H new ATOM 0 HD1 TRP A 457 9.188 0.911 -5.007 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.716 -1.480 -5.836 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.393 -1.422 -0.471 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 10.151 -4.003 -4.669 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.866 -3.836 -0.406 1.00 15.00 H new ATOM 0 HH2 TRP A 457 10.244 -5.108 -2.479 1.00 15.00 H new ATOM 479 N GLU A 458 6.587 3.636 -1.473 1.00 15.00 N ATOM 480 CA GLU A 458 6.363 4.870 -0.734 1.00 15.00 C ATOM 481 C GLU A 458 4.887 5.012 -0.372 1.00 15.00 C ATOM 482 O GLU A 458 4.007 4.660 -1.163 1.00 15.00 O ATOM 483 CB GLU A 458 6.845 6.067 -1.555 1.00 15.00 C ATOM 484 CG GLU A 458 7.079 7.319 -0.724 1.00 15.00 C ATOM 485 CD GLU A 458 7.863 8.379 -1.471 1.00 15.00 C ATOM 486 OE1 GLU A 458 8.865 8.026 -2.130 1.00 15.00 O ATOM 487 OE2 GLU A 458 7.487 9.567 -1.401 1.00 15.00 O ATOM 0 H GLU A 458 6.169 3.617 -2.403 1.00 15.00 H new ATOM 0 HA GLU A 458 6.935 4.838 0.193 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.772 5.799 -2.063 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.109 6.287 -2.329 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.118 7.732 -0.418 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.615 7.051 0.187 1.00 15.00 H new ATOM 494 N LYS A 459 4.636 5.548 0.817 1.00 15.00 N ATOM 495 CA LYS A 459 3.291 5.642 1.380 1.00 15.00 C ATOM 496 C LYS A 459 2.352 6.478 0.501 1.00 15.00 C ATOM 497 O LYS A 459 2.707 7.569 0.051 1.00 15.00 O ATOM 498 CB LYS A 459 3.373 6.237 2.791 1.00 15.00 C ATOM 499 CG LYS A 459 2.034 6.321 3.514 1.00 15.00 C ATOM 500 CD LYS A 459 2.213 6.720 4.970 1.00 15.00 C ATOM 501 CE LYS A 459 2.878 5.612 5.771 1.00 15.00 C ATOM 502 NZ LYS A 459 3.110 6.011 7.183 1.00 15.00 N ATOM 0 H LYS A 459 5.362 5.932 1.422 1.00 15.00 H new ATOM 0 HA LYS A 459 2.872 4.637 1.424 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.058 5.634 3.388 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.802 7.237 2.727 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.393 7.046 3.013 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.528 5.357 3.459 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.816 7.626 5.029 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.242 6.954 5.407 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.253 4.719 5.744 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.829 5.349 5.307 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.565 5.228 7.695 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.727 6.848 7.210 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.200 6.237 7.634 1.00 15.00 H new ATOM 516 N PRO A 460 1.136 5.954 0.260 1.00 15.00 N ATOM 517 CA PRO A 460 0.098 6.637 -0.525 1.00 15.00 C ATOM 518 C PRO A 460 -0.399 7.908 0.156 1.00 15.00 C ATOM 519 O PRO A 460 -0.412 8.001 1.385 1.00 15.00 O ATOM 520 CB PRO A 460 -1.042 5.616 -0.591 1.00 15.00 C ATOM 521 CG PRO A 460 -0.449 4.316 -0.179 1.00 15.00 C ATOM 522 CD PRO A 460 0.683 4.645 0.743 1.00 15.00 C ATOM 0 HA PRO A 460 0.476 6.947 -1.499 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.860 5.900 0.072 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -1.454 5.556 -1.598 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.189 3.692 0.321 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.095 3.758 -1.046 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.357 4.690 1.782 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.476 3.899 0.690 1.00 15.00 H new