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 152:sc= -0.473 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.0807 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.412 USER MOD Set 2.2: A 450 ASN : amide:sc= -0.979 K(o=-1.4,f=2.2) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 172:sc= -0.0158 (180deg=-0.11) USER MOD Single : A 440 THR OG1 : rot 118:sc= -2.18! USER MOD Single : A 444 LYS NZ :NH3+ 173:sc= 1.22 (180deg=1.06) USER MOD Single : A 445 THR OG1 : rot 180:sc= -0.531 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 165:sc= -0.515 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -5.37! C(o=-5.4!,f=-23!) USER MOD Single : A 455 SER OG : rot 49:sc= 0.0306 USER MOD Single : A 456 THR OG1 : rot -105:sc= 1.34 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -8.962 0.592 -0.283 1.00 15.00 N ATOM 72 CA GLU A 434 -8.565 -0.013 -1.549 1.00 15.00 C ATOM 73 C GLU A 434 -7.128 -0.491 -1.528 1.00 15.00 C ATOM 74 O GLU A 434 -6.728 -1.327 -2.336 1.00 15.00 O ATOM 75 CB GLU A 434 -8.726 0.989 -2.677 1.00 15.00 C ATOM 76 CG GLU A 434 -8.060 2.331 -2.422 1.00 15.00 C ATOM 77 CD GLU A 434 -8.213 3.277 -3.592 1.00 15.00 C ATOM 78 OE1 GLU A 434 -7.538 3.064 -4.621 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.025 4.219 -3.499 1.00 15.00 O ATOM 0 HA GLU A 434 -9.213 -0.875 -1.706 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.314 0.560 -3.590 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.789 1.152 -2.853 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.492 2.786 -1.531 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.000 2.176 -2.219 1.00 15.00 H new ATOM 86 N TRP A 435 -6.358 0.034 -0.606 1.00 15.00 N ATOM 87 CA TRP A 435 -4.938 -0.205 -0.591 1.00 15.00 C ATOM 88 C TRP A 435 -4.619 -1.429 0.219 1.00 15.00 C ATOM 89 O TRP A 435 -5.247 -1.689 1.247 1.00 15.00 O ATOM 90 CB TRP A 435 -4.220 1.010 -0.020 1.00 15.00 C ATOM 91 CG TRP A 435 -4.075 2.106 -1.021 1.00 15.00 C ATOM 92 CD1 TRP A 435 -4.988 3.069 -1.336 1.00 15.00 C ATOM 93 CD2 TRP A 435 -2.941 2.334 -1.851 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.483 3.886 -2.321 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.222 3.454 -2.651 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.711 1.693 -1.988 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.310 3.947 -3.580 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.810 2.178 -2.907 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.109 3.295 -3.693 1.00 15.00 C ATOM 0 H TRP A 435 -6.695 0.633 0.148 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.597 -0.374 -1.612 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.771 1.381 0.844 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.233 0.712 0.335 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.962 3.174 -0.880 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.966 4.682 -2.738 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.470 0.831 -1.384 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.539 4.810 -4.188 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.145 1.687 -3.024 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.379 3.652 -4.404 1.00 15.00 H new ATOM 110 N THR A 436 -3.633 -2.177 -0.230 1.00 15.00 N ATOM 111 CA THR A 436 -3.250 -3.340 0.476 1.00 15.00 C ATOM 112 C THR A 436 -1.783 -3.235 0.841 1.00 15.00 C ATOM 113 O THR A 436 -1.007 -2.645 0.105 1.00 15.00 O ATOM 114 CB THR A 436 -3.565 -4.663 -0.271 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.874 -5.108 0.090 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.568 -5.768 0.052 1.00 15.00 C ATOM 0 H THR A 436 -3.097 -1.987 -1.077 1.00 15.00 H new ATOM 0 HA THR A 436 -3.855 -3.388 1.382 1.00 15.00 H new ATOM 0 HB THR A 436 -3.499 -4.455 -1.339 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.077 -5.943 -0.381 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.835 -6.671 -0.497 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.566 -5.450 -0.237 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.588 -5.975 1.122 1.00 15.00 H new ATOM 124 N GLU A 437 -1.413 -3.728 1.995 1.00 15.00 N ATOM 125 CA GLU A 437 -0.002 -3.758 2.353 1.00 15.00 C ATOM 126 C GLU A 437 0.516 -5.197 2.419 1.00 15.00 C ATOM 127 O GLU A 437 -0.102 -6.080 3.018 1.00 15.00 O ATOM 128 CB GLU A 437 0.270 -3.005 3.664 1.00 15.00 C ATOM 129 CG GLU A 437 -0.306 -3.653 4.904 1.00 15.00 C ATOM 130 CD GLU A 437 -1.816 -3.531 5.012 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.296 -2.501 5.526 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.525 -4.471 4.594 1.00 15.00 O ATOM 0 H GLU A 437 -2.048 -4.109 2.696 1.00 15.00 H new ATOM 0 HA GLU A 437 0.546 -3.239 1.567 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.348 -2.905 3.792 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.135 -1.997 3.577 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.034 -4.709 4.911 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.150 -3.201 5.785 1.00 15.00 H new ATOM 139 N TYR A 438 1.657 -5.417 1.784 1.00 15.00 N ATOM 140 CA TYR A 438 2.294 -6.733 1.745 1.00 15.00 C ATOM 141 C TYR A 438 3.743 -6.630 2.174 1.00 15.00 C ATOM 142 O TYR A 438 4.398 -5.606 1.969 1.00 15.00 O ATOM 143 CB TYR A 438 2.265 -7.349 0.348 1.00 15.00 C ATOM 144 CG TYR A 438 0.936 -7.935 -0.078 1.00 15.00 C ATOM 145 CD1 TYR A 438 0.255 -8.838 0.730 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.385 -7.617 -1.312 1.00 15.00 C ATOM 147 CE1 TYR A 438 -0.940 -9.402 0.321 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.812 -8.170 -1.726 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.469 -9.064 -0.907 1.00 15.00 C ATOM 150 OH TYR A 438 -2.654 -9.628 -1.324 1.00 15.00 O ATOM 0 H TYR A 438 2.170 -4.693 1.281 1.00 15.00 H new ATOM 0 HA TYR A 438 1.728 -7.369 2.426 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.553 -6.584 -0.373 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.020 -8.133 0.300 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.666 -9.104 1.693 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.901 -6.925 -1.960 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.456 -10.103 0.960 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.230 -7.904 -2.685 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.887 -9.282 -2.211 1.00 15.00 H new ATOM 160 N LYS A 439 4.242 -7.699 2.754 1.00 15.00 N ATOM 161 CA LYS A 439 5.637 -7.759 3.151 1.00 15.00 C ATOM 162 C LYS A 439 6.367 -8.915 2.501 1.00 15.00 C ATOM 163 O LYS A 439 5.811 -9.993 2.277 1.00 15.00 O ATOM 164 CB LYS A 439 5.803 -7.892 4.663 1.00 15.00 C ATOM 165 CG LYS A 439 5.900 -6.573 5.397 1.00 15.00 C ATOM 166 CD LYS A 439 4.554 -5.885 5.506 1.00 15.00 C ATOM 167 CE LYS A 439 3.528 -6.749 6.229 1.00 15.00 C ATOM 168 NZ LYS A 439 3.949 -7.076 7.618 1.00 15.00 N ATOM 0 H LYS A 439 3.705 -8.541 2.963 1.00 15.00 H new ATOM 0 HA LYS A 439 6.068 -6.816 2.816 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.959 -8.455 5.061 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.700 -8.476 4.868 1.00 15.00 H new ATOM 0 HG2 LYS A 439 6.303 -6.742 6.396 1.00 15.00 H new ATOM 0 HG3 LYS A 439 6.601 -5.919 4.877 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.672 -4.941 6.037 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.187 -5.646 4.508 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.570 -6.229 6.254 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.375 -7.672 5.671 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 3.167 -7.547 8.116 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 4.774 -7.709 7.591 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 4.201 -6.200 8.120 1.00 15.00 H new ATOM 182 N THR A 440 7.626 -8.667 2.227 1.00 15.00 N ATOM 183 CA THR A 440 8.583 -9.710 1.911 1.00 15.00 C ATOM 184 C THR A 440 9.227 -10.162 3.209 1.00 15.00 C ATOM 185 O THR A 440 9.261 -9.389 4.163 1.00 15.00 O ATOM 186 CB THR A 440 9.672 -9.234 0.936 1.00 15.00 C ATOM 187 OG1 THR A 440 10.174 -7.968 1.357 1.00 15.00 O ATOM 188 CG2 THR A 440 9.145 -9.140 -0.485 1.00 15.00 C ATOM 0 H THR A 440 8.022 -7.727 2.216 1.00 15.00 H new ATOM 0 HA THR A 440 8.054 -10.527 1.420 1.00 15.00 H new ATOM 0 HB THR A 440 10.478 -9.968 0.943 1.00 15.00 H new ATOM 0 HG1 THR A 440 11.127 -8.049 1.572 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.942 -8.801 -1.147 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.797 -10.121 -0.810 1.00 15.00 H new ATOM 0 HG23 THR A 440 8.318 -8.431 -0.520 1.00 15.00 H new ATOM 196 N ALA A 441 9.648 -11.416 3.279 1.00 15.00 N ATOM 197 CA ALA A 441 10.267 -11.975 4.488 1.00 15.00 C ATOM 198 C ALA A 441 11.320 -11.048 5.125 1.00 15.00 C ATOM 199 O ALA A 441 11.564 -11.127 6.330 1.00 15.00 O ATOM 200 CB ALA A 441 10.892 -13.324 4.172 1.00 15.00 C ATOM 0 H ALA A 441 9.574 -12.078 2.507 1.00 15.00 H new ATOM 0 HA ALA A 441 9.468 -12.087 5.221 1.00 15.00 H new ATOM 0 HB1 ALA A 441 11.349 -13.733 5.073 1.00 15.00 H new ATOM 0 HB2 ALA A 441 10.122 -14.007 3.814 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.654 -13.201 3.402 1.00 15.00 H new ATOM 206 N ASP A 442 11.937 -10.170 4.333 1.00 15.00 N ATOM 207 CA ASP A 442 12.947 -9.246 4.862 1.00 15.00 C ATOM 208 C ASP A 442 12.301 -7.993 5.475 1.00 15.00 C ATOM 209 O ASP A 442 12.987 -7.136 6.033 1.00 15.00 O ATOM 210 CB ASP A 442 13.953 -8.850 3.776 1.00 15.00 C ATOM 211 CG ASP A 442 13.354 -7.972 2.699 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.632 -8.501 1.831 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.611 -6.752 2.708 1.00 15.00 O ATOM 0 H ASP A 442 11.759 -10.078 3.333 1.00 15.00 H new ATOM 0 HA ASP A 442 13.481 -9.771 5.654 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.790 -8.327 4.239 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.356 -9.753 3.317 1.00 15.00 H new ATOM 218 N GLY A 443 10.980 -7.909 5.376 1.00 15.00 N ATOM 219 CA GLY A 443 10.230 -6.864 6.049 1.00 15.00 C ATOM 220 C GLY A 443 10.049 -5.635 5.202 1.00 15.00 C ATOM 221 O GLY A 443 9.963 -4.518 5.713 1.00 15.00 O ATOM 0 H GLY A 443 10.407 -8.556 4.834 1.00 15.00 H new ATOM 0 HA2 GLY A 443 9.251 -7.251 6.332 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.744 -6.591 6.971 1.00 15.00 H new ATOM 225 N LYS A 444 9.998 -5.834 3.898 1.00 15.00 N ATOM 226 CA LYS A 444 9.634 -4.765 2.993 1.00 15.00 C ATOM 227 C LYS A 444 8.141 -4.555 3.018 1.00 15.00 C ATOM 228 O LYS A 444 7.387 -5.384 2.512 1.00 15.00 O ATOM 229 CB LYS A 444 10.067 -5.071 1.567 1.00 15.00 C ATOM 230 CG LYS A 444 11.545 -4.912 1.362 1.00 15.00 C ATOM 231 CD LYS A 444 11.931 -4.995 -0.104 1.00 15.00 C ATOM 232 CE LYS A 444 13.433 -4.847 -0.303 1.00 15.00 C ATOM 233 NZ LYS A 444 14.186 -6.016 0.220 1.00 15.00 N ATOM 0 H LYS A 444 10.204 -6.724 3.445 1.00 15.00 H new ATOM 0 HA LYS A 444 10.146 -3.862 3.326 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.777 -6.091 1.315 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.536 -4.410 0.881 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.865 -3.952 1.767 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.073 -5.685 1.920 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.603 -5.951 -0.513 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.412 -4.215 -0.661 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.647 -4.725 -1.365 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.777 -3.942 0.198 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 15.189 -5.928 -0.041 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 14.100 -6.049 1.256 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.797 -6.890 -0.188 1.00 15.00 H new ATOM 247 N THR A 445 7.701 -3.474 3.627 1.00 15.00 N ATOM 248 CA THR A 445 6.298 -3.158 3.583 1.00 15.00 C ATOM 249 C THR A 445 6.029 -2.243 2.392 1.00 15.00 C ATOM 250 O THR A 445 6.110 -1.017 2.498 1.00 15.00 O ATOM 251 CB THR A 445 5.833 -2.469 4.883 1.00 15.00 C ATOM 252 OG1 THR A 445 6.258 -3.236 6.019 1.00 15.00 O ATOM 253 CG2 THR A 445 4.317 -2.315 4.904 1.00 15.00 C ATOM 0 H THR A 445 8.282 -2.816 4.146 1.00 15.00 H new ATOM 0 HA THR A 445 5.739 -4.088 3.479 1.00 15.00 H new ATOM 0 HB THR A 445 6.281 -1.476 4.925 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.962 -2.794 6.842 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.014 -1.827 5.830 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.001 -1.710 4.054 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.851 -3.298 4.843 1.00 15.00 H new ATOM 261 N TYR A 446 5.751 -2.856 1.257 1.00 15.00 N ATOM 262 CA TYR A 446 5.308 -2.130 0.076 1.00 15.00 C ATOM 263 C TYR A 446 3.797 -2.234 -0.055 1.00 15.00 C ATOM 264 O TYR A 446 3.201 -3.261 0.281 1.00 15.00 O ATOM 265 CB TYR A 446 5.992 -2.671 -1.184 1.00 15.00 C ATOM 266 CG TYR A 446 5.785 -4.149 -1.419 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.489 -5.092 -0.683 1.00 15.00 C ATOM 268 CD2 TYR A 446 4.885 -4.603 -2.377 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.307 -6.440 -0.891 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.696 -5.953 -2.592 1.00 15.00 C ATOM 271 CZ TYR A 446 5.407 -6.869 -1.847 1.00 15.00 C ATOM 272 OH TYR A 446 5.222 -8.217 -2.063 1.00 15.00 O ATOM 0 H TYR A 446 5.824 -3.865 1.125 1.00 15.00 H new ATOM 0 HA TYR A 446 5.585 -1.082 0.186 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.620 -2.122 -2.049 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.062 -2.472 -1.116 1.00 15.00 H new ATOM 0 HD1 TYR A 446 7.193 -4.762 0.067 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.325 -3.888 -2.962 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.865 -7.159 -0.310 1.00 15.00 H new ATOM 0 HE2 TYR A 446 3.994 -6.290 -3.341 1.00 15.00 H new ATOM 0 HH TYR A 446 4.554 -8.347 -2.768 1.00 15.00 H new ATOM 282 N TYR A 447 3.179 -1.183 -0.557 1.00 15.00 N ATOM 283 CA TYR A 447 1.733 -1.149 -0.647 1.00 15.00 C ATOM 284 C TYR A 447 1.247 -1.565 -2.020 1.00 15.00 C ATOM 285 O TYR A 447 1.377 -0.834 -3.005 1.00 15.00 O ATOM 286 CB TYR A 447 1.193 0.222 -0.257 1.00 15.00 C ATOM 287 CG TYR A 447 1.534 0.570 1.171 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.867 -0.038 2.227 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.539 1.478 1.465 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.189 0.249 3.537 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.868 1.775 2.773 1.00 15.00 C ATOM 292 CZ TYR A 447 2.191 1.157 3.807 1.00 15.00 C ATOM 293 OH TYR A 447 2.523 1.445 5.112 1.00 15.00 O ATOM 0 H TYR A 447 3.650 -0.348 -0.906 1.00 15.00 H new ATOM 0 HA TYR A 447 1.343 -1.876 0.065 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.605 0.979 -0.924 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.111 0.237 -0.387 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.081 -0.749 2.018 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.073 1.960 0.659 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.660 -0.234 4.345 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.651 2.487 2.987 1.00 15.00 H new ATOM 0 HH TYR A 447 3.387 1.906 5.136 1.00 15.00 H new ATOM 303 N TYR A 448 0.730 -2.776 -2.066 1.00 15.00 N ATOM 304 CA TYR A 448 0.094 -3.312 -3.242 1.00 15.00 C ATOM 305 C TYR A 448 -1.414 -3.121 -3.122 1.00 15.00 C ATOM 306 O TYR A 448 -2.056 -3.760 -2.314 1.00 15.00 O ATOM 307 CB TYR A 448 0.443 -4.796 -3.378 1.00 15.00 C ATOM 308 CG TYR A 448 0.049 -5.421 -4.695 1.00 15.00 C ATOM 309 CD1 TYR A 448 0.884 -5.331 -5.800 1.00 15.00 C ATOM 310 CD2 TYR A 448 -1.146 -6.114 -4.828 1.00 15.00 C ATOM 311 CE1 TYR A 448 0.539 -5.913 -7.002 1.00 15.00 C ATOM 312 CE2 TYR A 448 -1.497 -6.704 -6.026 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.652 -6.599 -7.110 1.00 15.00 C ATOM 314 OH TYR A 448 -0.995 -7.189 -8.306 1.00 15.00 O ATOM 0 H TYR A 448 0.742 -3.420 -1.275 1.00 15.00 H new ATOM 0 HA TYR A 448 0.447 -2.791 -4.132 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.518 -4.916 -3.242 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.044 -5.345 -2.572 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.819 -4.797 -5.717 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -1.812 -6.193 -3.981 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.198 -5.832 -7.854 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -2.428 -7.244 -6.113 1.00 15.00 H new ATOM 0 HH TYR A 448 -1.864 -7.633 -8.214 1.00 15.00 H new ATOM 324 N ASN A 449 -1.972 -2.217 -3.895 1.00 15.00 N ATOM 325 CA ASN A 449 -3.412 -1.934 -3.812 1.00 15.00 C ATOM 326 C ASN A 449 -4.171 -2.812 -4.748 1.00 15.00 C ATOM 327 O ASN A 449 -3.681 -3.159 -5.796 1.00 15.00 O ATOM 328 CB ASN A 449 -3.647 -0.451 -3.952 1.00 15.00 C ATOM 329 CG ASN A 449 -5.082 0.002 -4.282 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.874 -0.711 -4.895 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.395 1.244 -3.954 1.00 15.00 N ATOM 0 H ASN A 449 -1.468 -1.662 -4.587 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.810 -2.189 -2.830 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.346 0.029 -3.021 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -2.985 -0.075 -4.733 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.306 1.625 -4.210 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.725 1.821 -3.445 1.00 15.00 H new ATOM 338 N ASN A 450 -5.373 -3.174 -4.337 1.00 15.00 N ATOM 339 CA ASN A 450 -6.012 -4.367 -4.842 1.00 15.00 C ATOM 340 C ASN A 450 -7.215 -4.073 -5.736 1.00 15.00 C ATOM 341 O ASN A 450 -7.904 -4.995 -6.176 1.00 15.00 O ATOM 342 CB ASN A 450 -6.399 -5.245 -3.654 1.00 15.00 C ATOM 343 CG ASN A 450 -7.224 -4.495 -2.604 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.436 -4.358 -2.766 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.612 -4.029 -1.499 1.00 15.00 N ATOM 0 H ASN A 450 -5.924 -2.655 -3.653 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.304 -4.892 -5.483 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.969 -6.102 -4.012 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.495 -5.636 -3.187 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.154 -3.553 -0.778 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.606 -4.152 -1.383 1.00 15.00 H new ATOM 352 N ARG A 451 -7.467 -2.802 -6.023 1.00 15.00 N ATOM 353 CA ARG A 451 -8.489 -2.450 -7.009 1.00 15.00 C ATOM 354 C ARG A 451 -7.837 -2.007 -8.308 1.00 15.00 C ATOM 355 O ARG A 451 -8.438 -2.075 -9.377 1.00 15.00 O ATOM 356 CB ARG A 451 -9.423 -1.345 -6.505 1.00 15.00 C ATOM 357 CG ARG A 451 -8.709 -0.058 -6.126 1.00 15.00 C ATOM 358 CD ARG A 451 -9.687 1.049 -5.779 1.00 15.00 C ATOM 359 NE ARG A 451 -10.351 1.605 -6.957 1.00 15.00 N ATOM 360 CZ ARG A 451 -10.266 2.888 -7.311 1.00 15.00 C ATOM 361 NH1 ARG A 451 -9.464 3.713 -6.643 1.00 15.00 N ATOM 362 NH2 ARG A 451 -10.966 3.349 -8.341 1.00 15.00 N ATOM 0 H ARG A 451 -6.989 -2.008 -5.597 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.089 -3.344 -7.180 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.160 -1.126 -7.278 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.971 -1.714 -5.638 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -8.053 -0.243 -5.275 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -8.075 0.263 -6.953 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.439 0.661 -5.092 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.158 1.845 -5.256 1.00 15.00 H new ATOM 0 HE ARG A 451 -10.908 0.979 -7.538 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -8.913 3.365 -5.859 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.400 4.694 -6.915 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -11.573 2.721 -8.867 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -10.896 4.331 -8.606 1.00 15.00 H new ATOM 376 N THR A 452 -6.607 -1.539 -8.200 1.00 15.00 N ATOM 377 CA THR A 452 -5.891 -1.009 -9.344 1.00 15.00 C ATOM 378 C THR A 452 -4.506 -1.654 -9.453 1.00 15.00 C ATOM 379 O THR A 452 -3.837 -1.551 -10.479 1.00 15.00 O ATOM 380 CB THR A 452 -5.761 0.518 -9.207 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.031 1.085 -8.854 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.267 1.160 -10.488 1.00 15.00 C ATOM 0 H THR A 452 -6.081 -1.516 -7.326 1.00 15.00 H new ATOM 0 HA THR A 452 -6.448 -1.241 -10.252 1.00 15.00 H new ATOM 0 HB THR A 452 -5.029 0.716 -8.424 1.00 15.00 H new ATOM 0 HG1 THR A 452 -6.891 1.915 -8.352 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.189 2.238 -10.348 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.287 0.756 -10.743 1.00 15.00 H new ATOM 0 HG23 THR A 452 -5.968 0.948 -11.295 1.00 15.00 H new ATOM 390 N LEU A 453 -4.106 -2.319 -8.366 1.00 15.00 N ATOM 391 CA LEU A 453 -2.845 -3.058 -8.253 1.00 15.00 C ATOM 392 C LEU A 453 -1.616 -2.192 -8.489 1.00 15.00 C ATOM 393 O LEU A 453 -1.108 -2.023 -9.596 1.00 15.00 O ATOM 394 CB LEU A 453 -2.843 -4.414 -8.992 1.00 15.00 C ATOM 395 CG LEU A 453 -3.358 -4.455 -10.439 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.257 -4.107 -11.430 1.00 15.00 C ATOM 397 CD2 LEU A 453 -3.931 -5.828 -10.749 1.00 15.00 C ATOM 0 H LEU A 453 -4.667 -2.359 -7.515 1.00 15.00 H new ATOM 0 HA LEU A 453 -2.769 -3.346 -7.204 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -1.820 -4.791 -8.992 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.440 -5.113 -8.406 1.00 15.00 H new ATOM 0 HG LEU A 453 -4.145 -3.707 -10.539 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.655 -4.145 -12.444 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.886 -3.103 -11.224 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -1.441 -4.823 -11.333 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -4.294 -5.847 -11.777 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -3.155 -6.583 -10.624 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -4.756 -6.040 -10.069 1.00 15.00 H new ATOM 409 N TYR A 454 -1.185 -1.623 -7.374 1.00 15.00 N ATOM 410 CA TYR A 454 -0.033 -0.725 -7.311 1.00 15.00 C ATOM 411 C TYR A 454 1.097 -1.421 -6.589 1.00 15.00 C ATOM 412 O TYR A 454 0.840 -2.121 -5.618 1.00 15.00 O ATOM 413 CB TYR A 454 -0.366 0.514 -6.475 1.00 15.00 C ATOM 414 CG TYR A 454 -1.618 1.239 -6.854 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.800 0.735 -6.432 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.620 2.437 -7.554 1.00 15.00 C ATOM 417 CE1 TYR A 454 -3.981 1.353 -6.665 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.814 3.089 -7.819 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.001 2.541 -7.364 1.00 15.00 C ATOM 420 OH TYR A 454 -5.194 3.183 -7.602 1.00 15.00 O ATOM 0 H TYR A 454 -1.631 -1.772 -6.469 1.00 15.00 H new ATOM 0 HA TYR A 454 0.235 -0.449 -8.331 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.445 0.213 -5.430 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.470 1.211 -6.544 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.801 -0.198 -5.887 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.688 2.863 -7.894 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -4.902 0.918 -6.306 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.818 4.015 -8.375 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.027 4.006 -8.107 1.00 15.00 H new ATOM 430 N SER A 455 2.326 -1.209 -7.024 1.00 15.00 N ATOM 431 CA SER A 455 3.472 -1.577 -6.212 1.00 15.00 C ATOM 432 C SER A 455 4.276 -0.333 -5.863 1.00 15.00 C ATOM 433 O SER A 455 5.052 0.172 -6.677 1.00 15.00 O ATOM 434 CB SER A 455 4.363 -2.614 -6.898 1.00 15.00 C ATOM 435 OG SER A 455 4.554 -2.314 -8.272 1.00 15.00 O ATOM 0 H SER A 455 2.555 -0.789 -7.925 1.00 15.00 H new ATOM 0 HA SER A 455 3.095 -2.038 -5.299 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.330 -2.653 -6.396 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.913 -3.602 -6.800 1.00 15.00 H new ATOM 0 HG SER A 455 4.816 -1.374 -8.368 1.00 15.00 H new ATOM 441 N THR A 456 4.046 0.193 -4.675 1.00 15.00 N ATOM 442 CA THR A 456 4.746 1.378 -4.234 1.00 15.00 C ATOM 443 C THR A 456 5.429 1.137 -2.897 1.00 15.00 C ATOM 444 O THR A 456 4.807 0.697 -1.927 1.00 15.00 O ATOM 445 CB THR A 456 3.806 2.605 -4.151 1.00 15.00 C ATOM 446 OG1 THR A 456 4.510 3.739 -3.624 1.00 15.00 O ATOM 447 CG2 THR A 456 2.586 2.314 -3.292 1.00 15.00 C ATOM 0 H THR A 456 3.380 -0.183 -4.000 1.00 15.00 H new ATOM 0 HA THR A 456 5.509 1.599 -4.980 1.00 15.00 H new ATOM 0 HB THR A 456 3.466 2.828 -5.162 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.232 3.895 -2.697 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.948 3.197 -3.255 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.029 1.481 -3.721 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.905 2.055 -2.282 1.00 15.00 H new ATOM 455 N TRP A 457 6.723 1.390 -2.872 1.00 15.00 N ATOM 456 CA TRP A 457 7.515 1.263 -1.655 1.00 15.00 C ATOM 457 C TRP A 457 7.356 2.505 -0.773 1.00 15.00 C ATOM 458 O TRP A 457 7.919 2.577 0.318 1.00 15.00 O ATOM 459 CB TRP A 457 8.992 1.054 -2.009 1.00 15.00 C ATOM 460 CG TRP A 457 9.213 0.010 -3.065 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.318 0.220 -4.412 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.356 -1.400 -2.867 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.514 -0.974 -5.061 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.542 -1.983 -4.136 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.347 -2.227 -1.744 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.713 -3.354 -4.308 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.516 -3.586 -1.916 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.700 -4.137 -3.187 1.00 15.00 C ATOM 0 H TRP A 457 7.257 1.688 -3.688 1.00 15.00 H new ATOM 0 HA TRP A 457 7.156 0.398 -1.098 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.413 2.000 -2.351 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.536 0.770 -1.109 1.00 15.00 H new ATOM 0 HD1 TRP A 457 9.256 1.184 -4.895 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.621 -1.090 -6.069 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.210 -1.811 -0.757 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.851 -3.783 -5.290 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.506 -4.235 -1.053 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.835 -5.204 -3.286 1.00 15.00 H new ATOM 479 N GLU A 458 6.603 3.482 -1.265 1.00 15.00 N ATOM 480 CA GLU A 458 6.303 4.686 -0.500 1.00 15.00 C ATOM 481 C GLU A 458 4.815 4.701 -0.172 1.00 15.00 C ATOM 482 O GLU A 458 3.987 4.343 -1.014 1.00 15.00 O ATOM 483 CB GLU A 458 6.679 5.934 -1.310 1.00 15.00 C ATOM 484 CG GLU A 458 7.248 7.082 -0.477 1.00 15.00 C ATOM 485 CD GLU A 458 6.268 7.665 0.529 1.00 15.00 C ATOM 486 OE1 GLU A 458 6.234 7.183 1.684 1.00 15.00 O ATOM 487 OE2 GLU A 458 5.553 8.634 0.186 1.00 15.00 O ATOM 0 H GLU A 458 6.187 3.463 -2.196 1.00 15.00 H new ATOM 0 HA GLU A 458 6.883 4.689 0.423 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.411 5.653 -2.067 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.794 6.289 -1.838 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.131 6.728 0.055 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.578 7.875 -1.148 1.00 15.00 H new ATOM 494 N LYS A 459 4.480 5.123 1.037 1.00 15.00 N ATOM 495 CA LYS A 459 3.095 5.165 1.477 1.00 15.00 C ATOM 496 C LYS A 459 2.333 6.239 0.705 1.00 15.00 C ATOM 497 O LYS A 459 2.751 7.393 0.660 1.00 15.00 O ATOM 498 CB LYS A 459 3.025 5.438 2.983 1.00 15.00 C ATOM 499 CG LYS A 459 1.608 5.437 3.540 1.00 15.00 C ATOM 500 CD LYS A 459 1.587 5.687 5.041 1.00 15.00 C ATOM 501 CE LYS A 459 2.282 4.575 5.808 1.00 15.00 C ATOM 502 NZ LYS A 459 2.220 4.787 7.277 1.00 15.00 N ATOM 0 H LYS A 459 5.152 5.443 1.734 1.00 15.00 H new ATOM 0 HA LYS A 459 2.633 4.198 1.279 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.613 4.685 3.508 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.487 6.403 3.190 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.020 6.204 3.036 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.134 4.479 3.325 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.074 6.638 5.258 1.00 15.00 H new ATOM 0 HD3 LYS A 459 0.555 5.773 5.381 1.00 15.00 H new ATOM 0 HE2 LYS A 459 1.819 3.620 5.560 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.324 4.515 5.494 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 2.706 4.005 7.761 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.684 5.686 7.518 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 1.226 4.818 7.582 1.00 15.00 H new ATOM 516 N PRO A 460 1.218 5.860 0.072 1.00 15.00 N ATOM 517 CA PRO A 460 0.362 6.793 -0.666 1.00 15.00 C ATOM 518 C PRO A 460 -0.111 7.960 0.200 1.00 15.00 C ATOM 519 O PRO A 460 -0.410 7.791 1.385 1.00 15.00 O ATOM 520 CB PRO A 460 -0.830 5.930 -1.098 1.00 15.00 C ATOM 521 CG PRO A 460 -0.738 4.682 -0.290 1.00 15.00 C ATOM 522 CD PRO A 460 0.713 4.486 0.006 1.00 15.00 C ATOM 0 HA PRO A 460 0.893 7.253 -1.499 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.773 6.446 -0.916 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -0.788 5.710 -2.165 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.315 4.770 0.631 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.142 3.832 -0.839 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.866 3.953 0.944 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.211 3.909 -0.773 1.00 15.00 H new