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 128:sc= 2.41 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.664 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.212 USER MOD Set 2.2: A 450 ASN : amide:sc= -0.291 K(o=-0.5,f=2) USER MOD Set 3.1: A 447 TYR OH : rot 130:sc= 0.497 USER MOD Set 3.2: A 459 LYS NZ :NH3+ 180:sc= 0.521 (180deg=-0.0317) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0543) USER MOD Single : A 440 THR OG1 : rot 154:sc= -0.697! USER MOD Single : A 444 LYS NZ :NH3+ 147:sc= 0.754 (180deg=-1.05!) 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= -7.04! C(o=-7!,f=-22!) USER MOD Single : A 455 SER OG : rot 44:sc= 0.14 USER MOD Single : A 456 THR OG1 : rot -162:sc= -1.12! USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.097 -0.008 -0.338 1.00 15.00 N ATOM 72 CA GLU A 434 -8.730 -0.564 -1.628 1.00 15.00 C ATOM 73 C GLU A 434 -7.268 -0.963 -1.664 1.00 15.00 C ATOM 74 O GLU A 434 -6.849 -1.746 -2.513 1.00 15.00 O ATOM 75 CB GLU A 434 -8.999 0.444 -2.740 1.00 15.00 C ATOM 76 CG GLU A 434 -8.432 1.830 -2.481 1.00 15.00 C ATOM 77 CD GLU A 434 -8.600 2.748 -3.673 1.00 15.00 C ATOM 78 OE1 GLU A 434 -9.730 3.219 -3.912 1.00 15.00 O ATOM 79 OE2 GLU A 434 -7.604 2.986 -4.387 1.00 15.00 O ATOM 0 HA GLU A 434 -9.340 -1.454 -1.782 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.579 0.061 -3.670 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -10.076 0.527 -2.886 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.928 2.268 -1.615 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.373 1.748 -2.234 1.00 15.00 H new ATOM 86 N TRP A 435 -6.499 -0.440 -0.731 1.00 15.00 N ATOM 87 CA TRP A 435 -5.062 -0.607 -0.755 1.00 15.00 C ATOM 88 C TRP A 435 -4.675 -1.854 -0.008 1.00 15.00 C ATOM 89 O TRP A 435 -5.300 -2.200 0.996 1.00 15.00 O ATOM 90 CB TRP A 435 -4.388 0.611 -0.129 1.00 15.00 C ATOM 91 CG TRP A 435 -4.313 1.778 -1.057 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.301 2.680 -1.343 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.176 2.165 -1.828 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.839 3.600 -2.255 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.534 3.311 -2.560 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.884 1.648 -1.967 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.643 3.947 -3.420 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -1.004 2.281 -2.817 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.384 3.420 -3.532 1.00 15.00 C ATOM 0 H TRP A 435 -6.848 0.107 0.056 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.732 -0.702 -1.790 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.936 0.902 0.768 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.381 0.340 0.187 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.293 2.671 -0.917 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.380 4.373 -2.642 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.582 0.768 -1.418 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.934 4.824 -3.979 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.004 1.891 -2.933 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.669 3.895 -4.187 1.00 15.00 H new ATOM 110 N THR A 436 -3.633 -2.522 -0.470 1.00 15.00 N ATOM 111 CA THR A 436 -3.238 -3.727 0.157 1.00 15.00 C ATOM 112 C THR A 436 -1.759 -3.653 0.500 1.00 15.00 C ATOM 113 O THR A 436 -0.947 -3.383 -0.358 1.00 15.00 O ATOM 114 CB THR A 436 -3.542 -4.989 -0.686 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.848 -5.466 -0.366 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.543 -6.102 -0.422 1.00 15.00 C ATOM 0 H THR A 436 -3.064 -2.239 -1.268 1.00 15.00 H new ATOM 0 HA THR A 436 -3.831 -3.829 1.066 1.00 15.00 H new ATOM 0 HB THR A 436 -3.474 -4.708 -1.737 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.045 -6.264 -0.899 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.794 -6.968 -1.034 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.540 -5.758 -0.674 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.578 -6.380 0.631 1.00 15.00 H new ATOM 124 N GLU A 437 -1.386 -3.835 1.736 1.00 15.00 N ATOM 125 CA GLU A 437 0.036 -3.834 2.035 1.00 15.00 C ATOM 126 C GLU A 437 0.562 -5.250 2.194 1.00 15.00 C ATOM 127 O GLU A 437 0.034 -6.061 2.958 1.00 15.00 O ATOM 128 CB GLU A 437 0.397 -2.987 3.253 1.00 15.00 C ATOM 129 CG GLU A 437 -0.150 -3.502 4.555 1.00 15.00 C ATOM 130 CD GLU A 437 -1.619 -3.188 4.750 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.470 -3.917 4.203 1.00 15.00 O ATOM 132 OE2 GLU A 437 -1.926 -2.207 5.460 1.00 15.00 O ATOM 0 H GLU A 437 -2.010 -3.981 2.530 1.00 15.00 H new ATOM 0 HA GLU A 437 0.523 -3.369 1.178 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.483 -2.926 3.328 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.031 -1.972 3.096 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.007 -4.582 4.600 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.420 -3.070 5.378 1.00 15.00 H new ATOM 139 N TYR A 438 1.627 -5.520 1.481 1.00 15.00 N ATOM 140 CA TYR A 438 2.270 -6.816 1.510 1.00 15.00 C ATOM 141 C TYR A 438 3.621 -6.690 2.172 1.00 15.00 C ATOM 142 O TYR A 438 4.268 -5.646 2.084 1.00 15.00 O ATOM 143 CB TYR A 438 2.475 -7.389 0.104 1.00 15.00 C ATOM 144 CG TYR A 438 1.222 -7.865 -0.599 1.00 15.00 C ATOM 145 CD1 TYR A 438 0.457 -8.901 -0.079 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.830 -7.303 -1.806 1.00 15.00 C ATOM 147 CE1 TYR A 438 -0.665 -9.363 -0.743 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.293 -7.754 -2.472 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.035 -8.784 -1.939 1.00 15.00 C ATOM 150 OH TYR A 438 -2.148 -9.242 -2.607 1.00 15.00 O ATOM 0 H TYR A 438 2.076 -4.846 0.861 1.00 15.00 H new ATOM 0 HA TYR A 438 1.619 -7.490 2.066 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.949 -6.626 -0.514 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.172 -8.224 0.170 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.743 -9.353 0.859 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.413 -6.500 -2.232 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.248 -10.172 -0.328 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.588 -7.301 -3.407 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.270 -8.726 -3.431 1.00 15.00 H new ATOM 160 N LYS A 439 4.061 -7.749 2.817 1.00 15.00 N ATOM 161 CA LYS A 439 5.373 -7.739 3.425 1.00 15.00 C ATOM 162 C LYS A 439 6.276 -8.783 2.844 1.00 15.00 C ATOM 163 O LYS A 439 5.863 -9.895 2.513 1.00 15.00 O ATOM 164 CB LYS A 439 5.330 -7.920 4.937 1.00 15.00 C ATOM 165 CG LYS A 439 5.253 -6.604 5.673 1.00 15.00 C ATOM 166 CD LYS A 439 3.909 -6.390 6.373 1.00 15.00 C ATOM 167 CE LYS A 439 2.736 -6.373 5.406 1.00 15.00 C ATOM 168 NZ LYS A 439 1.428 -6.403 6.114 1.00 15.00 N ATOM 0 H LYS A 439 3.537 -8.617 2.933 1.00 15.00 H new ATOM 0 HA LYS A 439 5.773 -6.749 3.204 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.468 -8.532 5.202 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.218 -8.463 5.261 1.00 15.00 H new ATOM 0 HG2 LYS A 439 6.053 -6.560 6.412 1.00 15.00 H new ATOM 0 HG3 LYS A 439 5.424 -5.789 4.969 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.757 -7.181 7.107 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.936 -5.448 6.921 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.791 -5.479 4.785 1.00 15.00 H new ATOM 0 HE3 LYS A 439 2.806 -7.231 4.737 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 0.658 -6.476 5.418 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 1.397 -7.224 6.752 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 1.313 -5.530 6.668 1.00 15.00 H new ATOM 182 N THR A 440 7.519 -8.408 2.763 1.00 15.00 N ATOM 183 CA THR A 440 8.575 -9.344 2.446 1.00 15.00 C ATOM 184 C THR A 440 9.122 -9.873 3.746 1.00 15.00 C ATOM 185 O THR A 440 9.036 -9.193 4.771 1.00 15.00 O ATOM 186 CB THR A 440 9.731 -8.735 1.641 1.00 15.00 C ATOM 187 OG1 THR A 440 10.381 -7.739 2.424 1.00 15.00 O ATOM 188 CG2 THR A 440 9.246 -8.135 0.332 1.00 15.00 C ATOM 0 H THR A 440 7.836 -7.450 2.913 1.00 15.00 H new ATOM 0 HA THR A 440 8.141 -10.123 1.819 1.00 15.00 H new ATOM 0 HB THR A 440 10.434 -9.531 1.398 1.00 15.00 H new ATOM 0 HG1 THR A 440 11.312 -7.649 2.131 1.00 15.00 H new ATOM 0 HG21 THR A 440 10.092 -7.713 -0.211 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.778 -8.912 -0.273 1.00 15.00 H new ATOM 0 HG23 THR A 440 8.520 -7.349 0.539 1.00 15.00 H new ATOM 196 N ALA A 441 9.617 -11.090 3.734 1.00 15.00 N ATOM 197 CA ALA A 441 10.154 -11.700 4.941 1.00 15.00 C ATOM 198 C ALA A 441 11.285 -10.864 5.570 1.00 15.00 C ATOM 199 O ALA A 441 11.641 -11.080 6.726 1.00 15.00 O ATOM 200 CB ALA A 441 10.635 -13.112 4.651 1.00 15.00 C ATOM 0 H ALA A 441 9.661 -11.681 2.904 1.00 15.00 H new ATOM 0 HA ALA A 441 9.344 -11.739 5.669 1.00 15.00 H new ATOM 0 HB1 ALA A 441 11.034 -13.555 5.563 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.801 -13.714 4.290 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.416 -13.082 3.891 1.00 15.00 H new ATOM 206 N ASP A 442 11.847 -9.912 4.815 1.00 15.00 N ATOM 207 CA ASP A 442 12.877 -9.017 5.354 1.00 15.00 C ATOM 208 C ASP A 442 12.259 -7.718 5.885 1.00 15.00 C ATOM 209 O ASP A 442 12.964 -6.815 6.333 1.00 15.00 O ATOM 210 CB ASP A 442 13.954 -8.702 4.310 1.00 15.00 C ATOM 211 CG ASP A 442 13.453 -7.839 3.172 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.835 -8.383 2.239 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.688 -6.615 3.191 1.00 15.00 O ATOM 0 H ASP A 442 11.608 -9.743 3.838 1.00 15.00 H new ATOM 0 HA ASP A 442 13.352 -9.540 6.184 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.787 -8.198 4.799 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.341 -9.637 3.904 1.00 15.00 H new ATOM 218 N GLY A 443 10.935 -7.646 5.846 1.00 15.00 N ATOM 219 CA GLY A 443 10.218 -6.570 6.499 1.00 15.00 C ATOM 220 C GLY A 443 9.983 -5.379 5.600 1.00 15.00 C ATOM 221 O GLY A 443 9.903 -4.241 6.066 1.00 15.00 O ATOM 0 H GLY A 443 10.340 -8.322 5.368 1.00 15.00 H new ATOM 0 HA2 GLY A 443 9.258 -6.945 6.853 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.778 -6.249 7.377 1.00 15.00 H new ATOM 225 N LYS A 444 9.868 -5.644 4.310 1.00 15.00 N ATOM 226 CA LYS A 444 9.431 -4.630 3.368 1.00 15.00 C ATOM 227 C LYS A 444 7.928 -4.522 3.384 1.00 15.00 C ATOM 228 O LYS A 444 7.237 -5.451 2.971 1.00 15.00 O ATOM 229 CB LYS A 444 9.867 -4.965 1.947 1.00 15.00 C ATOM 230 CG LYS A 444 11.343 -4.815 1.711 1.00 15.00 C ATOM 231 CD LYS A 444 11.699 -4.971 0.243 1.00 15.00 C ATOM 232 CE LYS A 444 13.201 -5.058 0.020 1.00 15.00 C ATOM 233 NZ LYS A 444 13.759 -6.346 0.504 1.00 15.00 N ATOM 0 H LYS A 444 10.071 -6.552 3.892 1.00 15.00 H new ATOM 0 HA LYS A 444 9.887 -3.688 3.672 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.575 -5.990 1.720 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.330 -4.320 1.251 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.669 -3.836 2.062 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.882 -5.560 2.297 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.223 -5.869 -0.151 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.299 -4.126 -0.317 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.417 -4.945 -1.042 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.693 -4.233 0.535 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 14.556 -6.628 -0.101 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 14.090 -6.235 1.484 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.022 -7.079 0.469 1.00 15.00 H new ATOM 247 N THR A 445 7.414 -3.415 3.875 1.00 15.00 N ATOM 248 CA THR A 445 6.000 -3.173 3.756 1.00 15.00 C ATOM 249 C THR A 445 5.757 -2.234 2.579 1.00 15.00 C ATOM 250 O THR A 445 5.765 -1.013 2.724 1.00 15.00 O ATOM 251 CB THR A 445 5.419 -2.563 5.047 1.00 15.00 C ATOM 252 OG1 THR A 445 5.798 -3.363 6.174 1.00 15.00 O ATOM 253 CG2 THR A 445 3.901 -2.478 4.977 1.00 15.00 C ATOM 0 H THR A 445 7.944 -2.684 4.350 1.00 15.00 H new ATOM 0 HA THR A 445 5.496 -4.125 3.588 1.00 15.00 H new ATOM 0 HB THR A 445 5.819 -1.555 5.156 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.428 -2.971 6.993 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.518 -2.044 5.901 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.610 -1.851 4.134 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.486 -3.478 4.846 1.00 15.00 H new ATOM 261 N TYR A 446 5.578 -2.824 1.410 1.00 15.00 N ATOM 262 CA TYR A 446 5.240 -2.067 0.212 1.00 15.00 C ATOM 263 C TYR A 446 3.758 -2.202 -0.091 1.00 15.00 C ATOM 264 O TYR A 446 3.142 -3.234 0.197 1.00 15.00 O ATOM 265 CB TYR A 446 6.081 -2.527 -0.982 1.00 15.00 C ATOM 266 CG TYR A 446 5.920 -3.985 -1.357 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.487 -4.990 -0.581 1.00 15.00 C ATOM 268 CD2 TYR A 446 5.220 -4.353 -2.499 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.357 -6.318 -0.927 1.00 15.00 C ATOM 270 CE2 TYR A 446 5.085 -5.681 -2.854 1.00 15.00 C ATOM 271 CZ TYR A 446 5.655 -6.662 -2.065 1.00 15.00 C ATOM 272 OH TYR A 446 5.527 -7.989 -2.417 1.00 15.00 O ATOM 0 H TYR A 446 5.661 -3.830 1.262 1.00 15.00 H new ATOM 0 HA TYR A 446 5.465 -1.016 0.394 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.822 -1.915 -1.846 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.132 -2.339 -0.761 1.00 15.00 H new ATOM 0 HD1 TYR A 446 7.039 -4.725 0.309 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.774 -3.589 -3.119 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.802 -7.085 -0.311 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.536 -5.951 -3.744 1.00 15.00 H new ATOM 0 HH TYR A 446 5.003 -8.059 -3.242 1.00 15.00 H new ATOM 282 N TYR A 447 3.196 -1.174 -0.698 1.00 15.00 N ATOM 283 CA TYR A 447 1.761 -1.108 -0.876 1.00 15.00 C ATOM 284 C TYR A 447 1.342 -1.438 -2.298 1.00 15.00 C ATOM 285 O TYR A 447 1.590 -0.687 -3.246 1.00 15.00 O ATOM 286 CB TYR A 447 1.243 0.261 -0.441 1.00 15.00 C ATOM 287 CG TYR A 447 1.608 0.571 0.992 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.852 0.069 2.042 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.720 1.345 1.297 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.186 0.333 3.355 1.00 15.00 C ATOM 291 CE2 TYR A 447 3.063 1.614 2.607 1.00 15.00 C ATOM 292 CZ TYR A 447 2.295 1.109 3.633 1.00 15.00 C ATOM 293 OH TYR A 447 2.634 1.383 4.938 1.00 15.00 O ATOM 0 H TYR A 447 3.710 -0.377 -1.074 1.00 15.00 H new ATOM 0 HA TYR A 447 1.309 -1.870 -0.241 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.655 1.030 -1.095 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.159 0.292 -0.555 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.014 -0.540 1.828 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.326 1.743 0.497 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.585 -0.064 4.159 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.931 2.218 2.827 1.00 15.00 H new ATOM 0 HH TYR A 447 3.583 1.182 5.079 1.00 15.00 H new ATOM 303 N TYR A 448 0.732 -2.598 -2.417 1.00 15.00 N ATOM 304 CA TYR A 448 0.119 -3.060 -3.639 1.00 15.00 C ATOM 305 C TYR A 448 -1.399 -3.051 -3.455 1.00 15.00 C ATOM 306 O TYR A 448 -1.945 -3.829 -2.689 1.00 15.00 O ATOM 307 CB TYR A 448 0.617 -4.473 -3.964 1.00 15.00 C ATOM 308 CG TYR A 448 0.217 -4.993 -5.330 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.033 -5.561 -5.546 1.00 15.00 C ATOM 310 CD2 TYR A 448 1.100 -4.929 -6.401 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.391 -6.045 -6.790 1.00 15.00 C ATOM 312 CE2 TYR A 448 0.751 -5.414 -7.646 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.495 -5.970 -7.836 1.00 15.00 C ATOM 314 OH TYR A 448 -0.845 -6.459 -9.074 1.00 15.00 O ATOM 0 H TYR A 448 0.648 -3.261 -1.646 1.00 15.00 H new ATOM 0 HA TYR A 448 0.386 -2.406 -4.469 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.705 -4.485 -3.891 1.00 15.00 H new ATOM 0 HB3 TYR A 448 0.239 -5.159 -3.206 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -1.736 -5.625 -4.729 1.00 15.00 H new ATOM 0 HD2 TYR A 448 2.077 -4.492 -6.257 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.368 -6.480 -6.942 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.451 -5.358 -8.466 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.102 -6.328 -9.699 1.00 15.00 H new ATOM 324 N ASN A 449 -2.079 -2.167 -4.142 1.00 15.00 N ATOM 325 CA ASN A 449 -3.521 -2.030 -3.980 1.00 15.00 C ATOM 326 C ASN A 449 -4.241 -2.931 -4.928 1.00 15.00 C ATOM 327 O ASN A 449 -3.729 -3.258 -5.980 1.00 15.00 O ATOM 328 CB ASN A 449 -3.878 -0.569 -4.031 1.00 15.00 C ATOM 329 CG ASN A 449 -5.339 -0.217 -4.334 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.042 -0.903 -5.063 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.784 0.914 -3.825 1.00 15.00 N ATOM 0 H ASN A 449 -1.665 -1.528 -4.821 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.859 -2.373 -3.002 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.614 -0.123 -3.072 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.252 -0.094 -4.786 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.730 1.231 -4.037 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.183 1.472 -3.219 1.00 15.00 H new ATOM 338 N ASN A 450 -5.406 -3.380 -4.501 1.00 15.00 N ATOM 339 CA ASN A 450 -6.042 -4.532 -5.100 1.00 15.00 C ATOM 340 C ASN A 450 -7.280 -4.137 -5.888 1.00 15.00 C ATOM 341 O ASN A 450 -7.918 -4.971 -6.527 1.00 15.00 O ATOM 342 CB ASN A 450 -6.377 -5.535 -3.999 1.00 15.00 C ATOM 343 CG ASN A 450 -7.290 -4.947 -2.918 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.506 -4.905 -3.101 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.747 -4.515 -1.763 1.00 15.00 N ATOM 0 H ASN A 450 -5.932 -2.959 -3.736 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.357 -4.993 -5.812 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.860 -6.406 -4.442 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.453 -5.883 -3.538 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.346 -4.146 -1.024 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.737 -4.557 -1.627 1.00 15.00 H new ATOM 352 N ARG A 451 -7.609 -2.861 -5.837 1.00 15.00 N ATOM 353 CA ARG A 451 -8.681 -2.304 -6.644 1.00 15.00 C ATOM 354 C ARG A 451 -8.117 -1.853 -7.979 1.00 15.00 C ATOM 355 O ARG A 451 -8.440 -2.397 -9.034 1.00 15.00 O ATOM 356 CB ARG A 451 -9.309 -1.104 -5.930 1.00 15.00 C ATOM 357 CG ARG A 451 -10.361 -0.389 -6.754 1.00 15.00 C ATOM 358 CD ARG A 451 -10.894 0.836 -6.037 1.00 15.00 C ATOM 359 NE ARG A 451 -11.950 1.489 -6.805 1.00 15.00 N ATOM 360 CZ ARG A 451 -12.355 2.741 -6.608 1.00 15.00 C ATOM 361 NH1 ARG A 451 -11.792 3.495 -5.672 1.00 15.00 N ATOM 362 NH2 ARG A 451 -13.330 3.244 -7.353 1.00 15.00 N ATOM 0 H ARG A 451 -7.143 -2.181 -5.237 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.445 -3.066 -6.799 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -9.759 -1.442 -4.997 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -8.523 -0.396 -5.667 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -9.934 -0.093 -7.712 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -11.183 -1.072 -6.968 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -11.279 0.547 -5.059 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -10.080 1.540 -5.864 1.00 15.00 H new ATOM 0 HE ARG A 451 -12.407 0.950 -7.541 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -11.041 3.116 -5.095 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -12.110 4.454 -5.530 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -13.767 2.671 -8.075 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -13.642 4.203 -7.204 1.00 15.00 H new ATOM 376 N THR A 452 -7.245 -0.868 -7.899 1.00 15.00 N ATOM 377 CA THR A 452 -6.640 -0.258 -9.066 1.00 15.00 C ATOM 378 C THR A 452 -5.261 -0.850 -9.335 1.00 15.00 C ATOM 379 O THR A 452 -4.632 -0.548 -10.348 1.00 15.00 O ATOM 380 CB THR A 452 -6.528 1.248 -8.827 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.083 1.555 -7.538 1.00 15.00 O ATOM 382 CG2 THR A 452 -7.286 2.020 -9.883 1.00 15.00 C ATOM 0 H THR A 452 -6.934 -0.465 -7.015 1.00 15.00 H new ATOM 0 HA THR A 452 -7.263 -0.453 -9.939 1.00 15.00 H new ATOM 0 HB THR A 452 -5.477 1.533 -8.873 1.00 15.00 H new ATOM 0 HG1 THR A 452 -6.434 2.074 -7.018 1.00 15.00 H new ATOM 0 HG21 THR A 452 -7.191 3.089 -9.691 1.00 15.00 H new ATOM 0 HG22 THR A 452 -6.876 1.790 -10.866 1.00 15.00 H new ATOM 0 HG23 THR A 452 -8.339 1.738 -9.854 1.00 15.00 H new ATOM 390 N LEU A 453 -4.839 -1.715 -8.414 1.00 15.00 N ATOM 391 CA LEU A 453 -3.542 -2.396 -8.441 1.00 15.00 C ATOM 392 C LEU A 453 -2.354 -1.467 -8.681 1.00 15.00 C ATOM 393 O LEU A 453 -2.047 -1.055 -9.797 1.00 15.00 O ATOM 394 CB LEU A 453 -3.521 -3.649 -9.337 1.00 15.00 C ATOM 395 CG LEU A 453 -4.158 -3.532 -10.726 1.00 15.00 C ATOM 396 CD1 LEU A 453 -3.454 -4.458 -11.704 1.00 15.00 C ATOM 397 CD2 LEU A 453 -5.641 -3.875 -10.667 1.00 15.00 C ATOM 0 H LEU A 453 -5.405 -1.970 -7.605 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.410 -2.763 -7.423 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.482 -3.953 -9.467 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -4.024 -4.454 -8.802 1.00 15.00 H new ATOM 0 HG LEU A 453 -4.051 -2.502 -11.067 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.915 -4.367 -12.688 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -2.401 -4.185 -11.770 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -3.541 -5.488 -11.357 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -6.075 -3.786 -11.663 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -5.764 -4.897 -10.308 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -6.147 -3.188 -9.988 1.00 15.00 H new ATOM 409 N TYR A 454 -1.700 -1.163 -7.568 1.00 15.00 N ATOM 410 CA TYR A 454 -0.544 -0.258 -7.511 1.00 15.00 C ATOM 411 C TYR A 454 0.645 -1.014 -6.955 1.00 15.00 C ATOM 412 O TYR A 454 0.463 -1.913 -6.150 1.00 15.00 O ATOM 413 CB TYR A 454 -0.797 0.887 -6.525 1.00 15.00 C ATOM 414 CG TYR A 454 -2.058 1.661 -6.700 1.00 15.00 C ATOM 415 CD1 TYR A 454 -3.190 1.106 -6.236 1.00 15.00 C ATOM 416 CD2 TYR A 454 -2.113 2.944 -7.224 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.377 1.737 -6.261 1.00 15.00 C ATOM 418 CE2 TYR A 454 -3.318 3.630 -7.256 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.460 3.019 -6.767 1.00 15.00 C ATOM 420 OH TYR A 454 -5.665 3.688 -6.775 1.00 15.00 O ATOM 0 H TYR A 454 -1.958 -1.543 -6.657 1.00 15.00 H new ATOM 0 HA TYR A 454 -0.371 0.123 -8.518 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.790 0.474 -5.516 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.040 1.582 -6.591 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -3.145 0.108 -5.825 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -1.217 3.409 -7.607 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.262 1.243 -5.887 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -3.365 4.631 -7.658 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.542 4.579 -7.165 1.00 15.00 H new ATOM 430 N SER A 455 1.846 -0.648 -7.352 1.00 15.00 N ATOM 431 CA SER A 455 3.019 -1.058 -6.606 1.00 15.00 C ATOM 432 C SER A 455 3.831 0.160 -6.207 1.00 15.00 C ATOM 433 O SER A 455 4.503 0.773 -7.037 1.00 15.00 O ATOM 434 CB SER A 455 3.887 -2.041 -7.388 1.00 15.00 C ATOM 435 OG SER A 455 4.112 -1.591 -8.718 1.00 15.00 O ATOM 0 H SER A 455 2.035 -0.076 -8.175 1.00 15.00 H new ATOM 0 HA SER A 455 2.674 -1.576 -5.711 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.842 -2.169 -6.879 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.404 -3.018 -7.410 1.00 15.00 H new ATOM 0 HG SER A 455 4.329 -0.635 -8.708 1.00 15.00 H new ATOM 441 N THR A 456 3.732 0.543 -4.948 1.00 15.00 N ATOM 442 CA THR A 456 4.516 1.649 -4.448 1.00 15.00 C ATOM 443 C THR A 456 5.258 1.248 -3.177 1.00 15.00 C ATOM 444 O THR A 456 4.681 0.683 -2.243 1.00 15.00 O ATOM 445 CB THR A 456 3.662 2.918 -4.208 1.00 15.00 C ATOM 446 OG1 THR A 456 4.485 3.959 -3.666 1.00 15.00 O ATOM 447 CG2 THR A 456 2.485 2.642 -3.281 1.00 15.00 C ATOM 0 H THR A 456 3.120 0.106 -4.259 1.00 15.00 H new ATOM 0 HA THR A 456 5.245 1.899 -5.219 1.00 15.00 H new ATOM 0 HB THR A 456 3.254 3.235 -5.168 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.918 4.640 -3.249 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.911 3.558 -3.139 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.845 1.878 -3.723 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.855 2.292 -2.317 1.00 15.00 H new ATOM 455 N TRP A 457 6.557 1.498 -3.183 1.00 15.00 N ATOM 456 CA TRP A 457 7.415 1.205 -2.040 1.00 15.00 C ATOM 457 C TRP A 457 7.331 2.292 -0.984 1.00 15.00 C ATOM 458 O TRP A 457 7.986 2.216 0.059 1.00 15.00 O ATOM 459 CB TRP A 457 8.863 1.028 -2.495 1.00 15.00 C ATOM 460 CG TRP A 457 9.049 -0.134 -3.423 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.089 -0.100 -4.787 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.210 -1.505 -3.049 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.268 -1.370 -5.283 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.345 -2.251 -4.235 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.252 -2.174 -1.824 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.522 -3.634 -4.227 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.425 -3.541 -1.818 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.558 -4.260 -3.009 1.00 15.00 C ATOM 0 H TRP A 457 7.048 1.909 -3.977 1.00 15.00 H new ATOM 0 HA TRP A 457 7.062 0.276 -1.593 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.195 1.939 -2.992 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.499 0.892 -1.620 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.994 0.792 -5.388 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.333 -1.617 -6.271 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.151 -1.629 -0.897 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.627 -4.191 -5.146 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.458 -4.067 -0.875 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.692 -5.331 -2.968 1.00 15.00 H new ATOM 479 N GLU A 458 6.525 3.297 -1.248 1.00 15.00 N ATOM 480 CA GLU A 458 6.322 4.357 -0.294 1.00 15.00 C ATOM 481 C GLU A 458 4.869 4.388 0.154 1.00 15.00 C ATOM 482 O GLU A 458 3.975 3.959 -0.578 1.00 15.00 O ATOM 483 CB GLU A 458 6.773 5.695 -0.885 1.00 15.00 C ATOM 484 CG GLU A 458 6.090 6.097 -2.185 1.00 15.00 C ATOM 485 CD GLU A 458 4.786 6.841 -1.971 1.00 15.00 C ATOM 486 OE1 GLU A 458 4.828 7.967 -1.423 1.00 15.00 O ATOM 487 OE2 GLU A 458 3.724 6.319 -2.372 1.00 15.00 O ATOM 0 H GLU A 458 6.001 3.400 -2.117 1.00 15.00 H new ATOM 0 HA GLU A 458 6.932 4.171 0.590 1.00 15.00 H new ATOM 0 HB2 GLU A 458 6.599 6.477 -0.146 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.849 5.653 -1.057 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.767 6.724 -2.765 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.897 5.203 -2.778 1.00 15.00 H new ATOM 494 N LYS A 459 4.650 4.873 1.367 1.00 15.00 N ATOM 495 CA LYS A 459 3.316 4.944 1.944 1.00 15.00 C ATOM 496 C LYS A 459 2.423 5.847 1.100 1.00 15.00 C ATOM 497 O LYS A 459 2.766 7.000 0.859 1.00 15.00 O ATOM 498 CB LYS A 459 3.398 5.470 3.378 1.00 15.00 C ATOM 499 CG LYS A 459 2.117 5.289 4.174 1.00 15.00 C ATOM 500 CD LYS A 459 2.269 5.812 5.594 1.00 15.00 C ATOM 501 CE LYS A 459 3.416 5.129 6.329 1.00 15.00 C ATOM 502 NZ LYS A 459 3.188 3.668 6.499 1.00 15.00 N ATOM 0 H LYS A 459 5.388 5.227 1.976 1.00 15.00 H new ATOM 0 HA LYS A 459 2.882 3.944 1.958 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.211 4.961 3.896 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.651 6.530 3.352 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.301 5.813 3.677 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.849 4.233 4.200 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.443 6.888 5.568 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.340 5.652 6.142 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.343 5.288 5.778 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.543 5.591 7.308 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.994 3.247 7.004 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.318 3.514 7.047 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.093 3.221 5.565 1.00 15.00 H new ATOM 516 N PRO A 460 1.262 5.330 0.661 1.00 15.00 N ATOM 517 CA PRO A 460 0.348 6.047 -0.238 1.00 15.00 C ATOM 518 C PRO A 460 0.058 7.468 0.221 1.00 15.00 C ATOM 519 O PRO A 460 -0.046 7.731 1.418 1.00 15.00 O ATOM 520 CB PRO A 460 -0.934 5.218 -0.174 1.00 15.00 C ATOM 521 CG PRO A 460 -0.497 3.848 0.195 1.00 15.00 C ATOM 522 CD PRO A 460 0.746 4.001 1.027 1.00 15.00 C ATOM 0 HA PRO A 460 0.774 6.148 -1.236 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.627 5.622 0.564 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -1.452 5.221 -1.133 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.276 3.331 0.755 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.296 3.253 -0.696 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.523 3.940 2.092 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.471 3.218 0.808 1.00 15.00 H new