USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 449 ASN : amide:sc= -3.11! K(o=-1.4!,f=1.3) USER MOD Set 1.2: A 452 THR OG1 : rot 157:sc= 1.71 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00485) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0.00768 USER MOD Single : A 444 LYS NZ :NH3+ 156:sc= 1.26 (180deg=1) USER MOD Single : A 445 THR OG1 : rot 45:sc= 0.0903 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot -126:sc= 1.06 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= 0.0185 K(o=0.018,f=-3.6!) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.0118 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -4.439 0.846 -1.622 1.00 15.00 N ATOM 54 CA TRP A 435 -3.192 0.448 -0.993 1.00 15.00 C ATOM 55 C TRP A 435 -3.427 0.277 0.501 1.00 15.00 C ATOM 56 O TRP A 435 -3.698 1.246 1.208 1.00 15.00 O ATOM 57 CB TRP A 435 -2.110 1.504 -1.257 1.00 15.00 C ATOM 58 CG TRP A 435 -2.017 1.908 -2.702 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.821 2.801 -3.355 1.00 15.00 C ATOM 60 CD2 TRP A 435 -1.071 1.446 -3.672 1.00 15.00 C ATOM 61 NE1 TRP A 435 -2.449 2.901 -4.671 1.00 15.00 N ATOM 62 CE2 TRP A 435 -1.374 2.082 -4.889 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.004 0.557 -3.629 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.647 1.850 -6.054 1.00 15.00 C ATOM 65 CZ3 TRP A 435 0.725 0.330 -4.788 1.00 15.00 C ATOM 66 CH2 TRP A 435 0.397 0.973 -5.984 1.00 15.00 C ATOM 0 HA TRP A 435 -2.849 -0.498 -1.412 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.318 2.387 -0.652 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.145 1.115 -0.932 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.633 3.349 -2.899 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -2.899 3.489 -5.372 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.268 0.056 -2.709 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -0.900 2.346 -6.979 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.558 -0.358 -4.768 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.981 0.772 -6.870 1.00 15.00 H new ATOM 77 N THR A 436 -3.354 -0.960 0.973 1.00 15.00 N ATOM 78 CA THR A 436 -3.705 -1.258 2.351 1.00 15.00 C ATOM 79 C THR A 436 -2.487 -1.139 3.264 1.00 15.00 C ATOM 80 O THR A 436 -1.469 -1.796 3.047 1.00 15.00 O ATOM 81 CB THR A 436 -4.308 -2.670 2.469 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.264 -2.878 1.418 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.993 -2.853 3.814 1.00 15.00 C ATOM 0 H THR A 436 -3.057 -1.767 0.425 1.00 15.00 H new ATOM 0 HA THR A 436 -4.451 -0.528 2.666 1.00 15.00 H new ATOM 0 HB THR A 436 -3.500 -3.397 2.384 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.644 -3.778 1.495 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.412 -3.857 3.875 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.266 -2.713 4.614 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.793 -2.120 3.918 1.00 15.00 H new ATOM 91 N GLU A 437 -2.607 -0.296 4.283 1.00 15.00 N ATOM 92 CA GLU A 437 -1.499 -0.013 5.186 1.00 15.00 C ATOM 93 C GLU A 437 -1.495 -0.982 6.364 1.00 15.00 C ATOM 94 O GLU A 437 -2.427 -1.001 7.171 1.00 15.00 O ATOM 95 CB GLU A 437 -1.594 1.421 5.708 1.00 15.00 C ATOM 96 CG GLU A 437 -1.685 2.466 4.612 1.00 15.00 C ATOM 97 CD GLU A 437 -1.692 3.880 5.156 1.00 15.00 C ATOM 98 OE1 GLU A 437 -0.600 4.453 5.345 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 -2.793 4.425 5.400 1.00 15.00 O ATOM 0 H GLU A 437 -3.467 0.206 4.505 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.571 -0.136 4.627 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.469 1.506 6.352 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.721 1.631 6.326 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.843 2.347 3.930 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.592 2.300 4.030 1.00 15.00 H new ATOM 106 N TYR A 438 -0.455 -1.794 6.452 1.00 15.00 N ATOM 107 CA TYR A 438 -0.292 -2.701 7.578 1.00 15.00 C ATOM 108 C TYR A 438 1.023 -2.443 8.297 1.00 15.00 C ATOM 109 O TYR A 438 2.097 -2.515 7.697 1.00 15.00 O ATOM 110 CB TYR A 438 -0.341 -4.160 7.121 1.00 15.00 C ATOM 111 CG TYR A 438 -1.722 -4.665 6.770 1.00 15.00 C ATOM 112 CD1 TYR A 438 -2.704 -4.790 7.743 1.00 15.00 C ATOM 113 CD2 TYR A 438 -2.039 -5.027 5.467 1.00 15.00 C ATOM 114 CE1 TYR A 438 -3.964 -5.261 7.429 1.00 15.00 C ATOM 115 CE2 TYR A 438 -3.297 -5.500 5.145 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.256 -5.614 6.131 1.00 15.00 C ATOM 117 OH TYR A 438 -5.511 -6.084 5.815 1.00 15.00 O ATOM 0 H TYR A 438 0.290 -1.844 5.757 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.118 -2.517 8.265 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.306 -4.276 6.251 1.00 15.00 H new ATOM 0 HB3 TYR A 438 0.071 -4.788 7.911 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.479 -4.514 8.763 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.291 -4.937 4.693 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.717 -5.352 8.198 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.528 -5.779 4.128 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.553 -6.287 4.857 1.00 15.00 H new ATOM 127 N LYS A 439 0.936 -2.141 9.579 1.00 15.00 N ATOM 128 CA LYS A 439 2.120 -1.987 10.404 1.00 15.00 C ATOM 129 C LYS A 439 2.410 -3.296 11.121 1.00 15.00 C ATOM 130 O LYS A 439 1.655 -3.714 12.000 1.00 15.00 O ATOM 131 CB LYS A 439 1.939 -0.845 11.418 1.00 15.00 C ATOM 132 CG LYS A 439 3.095 -0.702 12.406 1.00 15.00 C ATOM 133 CD LYS A 439 4.424 -0.492 11.695 1.00 15.00 C ATOM 134 CE LYS A 439 5.587 -0.412 12.673 1.00 15.00 C ATOM 135 NZ LYS A 439 5.560 0.832 13.487 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.055 -1.997 10.073 1.00 15.00 H new ATOM 0 HA LYS A 439 2.965 -1.732 9.764 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.820 0.093 10.876 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.017 -1.010 11.975 1.00 15.00 H new ATOM 0 HG2 LYS A 439 2.902 0.139 13.072 1.00 15.00 H new ATOM 0 HG3 LYS A 439 3.153 -1.595 13.029 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.594 -1.310 10.995 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.380 0.425 11.108 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.561 -1.277 13.336 1.00 15.00 H new ATOM 0 HE3 LYS A 439 6.526 -0.461 12.121 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 6.390 0.855 14.113 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 5.578 1.659 12.857 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 4.693 0.853 14.061 1.00 15.00 H new ATOM 149 N THR A 440 3.475 -3.960 10.706 1.00 15.00 N ATOM 150 CA THR A 440 3.884 -5.198 11.339 1.00 15.00 C ATOM 151 C THR A 440 4.896 -4.906 12.439 1.00 15.00 C ATOM 152 O THR A 440 5.675 -3.946 12.337 1.00 15.00 O ATOM 153 CB THR A 440 4.473 -6.202 10.311 1.00 15.00 C ATOM 154 OG1 THR A 440 5.026 -7.345 10.979 1.00 15.00 O ATOM 155 CG2 THR A 440 5.546 -5.558 9.448 1.00 15.00 C ATOM 0 H THR A 440 4.071 -3.661 9.934 1.00 15.00 H new ATOM 0 HA THR A 440 3.000 -5.662 11.776 1.00 15.00 H new ATOM 0 HB THR A 440 3.653 -6.517 9.666 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.391 -7.967 10.315 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.934 -6.292 8.742 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.117 -4.719 8.901 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.357 -5.201 10.082 1.00 15.00 H new ATOM 163 N ALA A 441 4.883 -5.737 13.484 1.00 15.00 N ATOM 164 CA ALA A 441 5.786 -5.584 14.626 1.00 15.00 C ATOM 165 C ALA A 441 7.236 -5.823 14.215 1.00 15.00 C ATOM 166 O ALA A 441 8.149 -5.769 15.037 1.00 15.00 O ATOM 167 CB ALA A 441 5.384 -6.532 15.743 1.00 15.00 C ATOM 0 H ALA A 441 4.249 -6.532 13.562 1.00 15.00 H new ATOM 0 HA ALA A 441 5.706 -4.560 14.990 1.00 15.00 H new ATOM 0 HB1 ALA A 441 6.063 -6.409 16.587 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.366 -6.308 16.061 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.434 -7.560 15.384 1.00 15.00 H new ATOM 173 N ASP A 442 7.430 -6.095 12.931 1.00 15.00 N ATOM 174 CA ASP A 442 8.755 -6.177 12.343 1.00 15.00 C ATOM 175 C ASP A 442 9.360 -4.775 12.254 1.00 15.00 C ATOM 176 O ASP A 442 10.530 -4.602 11.914 1.00 15.00 O ATOM 177 CB ASP A 442 8.665 -6.826 10.957 1.00 15.00 C ATOM 178 CG ASP A 442 10.017 -7.168 10.366 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.824 -7.827 11.052 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 10.279 -6.790 9.205 1.00 15.00 O ATOM 0 H ASP A 442 6.672 -6.264 12.270 1.00 15.00 H new ATOM 0 HA ASP A 442 9.401 -6.794 12.968 1.00 15.00 H new ATOM 0 HB2 ASP A 442 8.067 -7.734 11.027 1.00 15.00 H new ATOM 0 HB3 ASP A 442 8.141 -6.151 10.281 1.00 15.00 H new ATOM 185 N GLY A 443 8.533 -3.775 12.562 1.00 15.00 N ATOM 186 CA GLY A 443 8.994 -2.404 12.633 1.00 15.00 C ATOM 187 C GLY A 443 8.875 -1.689 11.308 1.00 15.00 C ATOM 188 O GLY A 443 9.603 -0.734 11.040 1.00 15.00 O ATOM 0 H GLY A 443 7.541 -3.898 12.765 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.416 -1.868 13.386 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.034 -2.389 12.959 1.00 15.00 H new ATOM 192 N LYS A 444 7.937 -2.138 10.483 1.00 15.00 N ATOM 193 CA LYS A 444 7.800 -1.611 9.129 1.00 15.00 C ATOM 194 C LYS A 444 6.343 -1.578 8.685 1.00 15.00 C ATOM 195 O LYS A 444 5.577 -2.503 8.951 1.00 15.00 O ATOM 196 CB LYS A 444 8.622 -2.460 8.153 1.00 15.00 C ATOM 197 CG LYS A 444 10.124 -2.239 8.274 1.00 15.00 C ATOM 198 CD LYS A 444 10.890 -3.551 8.296 1.00 15.00 C ATOM 199 CE LYS A 444 10.727 -4.329 6.999 1.00 15.00 C ATOM 200 NZ LYS A 444 11.389 -5.656 7.065 1.00 15.00 N1+ ATOM 0 H LYS A 444 7.262 -2.863 10.726 1.00 15.00 H new ATOM 0 HA LYS A 444 8.174 -0.587 9.130 1.00 15.00 H new ATOM 0 HB2 LYS A 444 8.402 -3.514 8.326 1.00 15.00 H new ATOM 0 HB3 LYS A 444 8.310 -2.233 7.134 1.00 15.00 H new ATOM 0 HG2 LYS A 444 10.470 -1.631 7.438 1.00 15.00 H new ATOM 0 HG3 LYS A 444 10.336 -1.679 9.185 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.948 -3.350 8.468 1.00 15.00 H new ATOM 0 HD3 LYS A 444 10.542 -4.160 9.130 1.00 15.00 H new ATOM 0 HE2 LYS A 444 9.666 -4.462 6.786 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.148 -3.753 6.175 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 10.944 -6.301 6.381 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 12.398 -5.552 6.836 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 11.290 -6.046 8.024 1.00 15.00 H new ATOM 214 N THR A 445 5.972 -0.500 8.010 1.00 15.00 N ATOM 215 CA THR A 445 4.656 -0.388 7.405 1.00 15.00 C ATOM 216 C THR A 445 4.701 -0.861 5.958 1.00 15.00 C ATOM 217 O THR A 445 5.375 -0.253 5.125 1.00 15.00 O ATOM 218 CB THR A 445 4.146 1.065 7.440 1.00 15.00 C ATOM 219 OG1 THR A 445 5.221 1.964 7.133 1.00 15.00 O ATOM 220 CG2 THR A 445 3.557 1.409 8.797 1.00 15.00 C ATOM 0 H THR A 445 6.570 0.314 7.868 1.00 15.00 H new ATOM 0 HA THR A 445 3.975 -1.014 7.981 1.00 15.00 H new ATOM 0 HB THR A 445 3.359 1.168 6.693 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.720 1.625 6.360 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.206 2.441 8.790 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.721 0.743 9.010 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.321 1.291 9.566 1.00 15.00 H new ATOM 228 N TYR A 446 4.007 -1.948 5.660 1.00 15.00 N ATOM 229 CA TYR A 446 3.973 -2.455 4.299 1.00 15.00 C ATOM 230 C TYR A 446 2.608 -2.196 3.675 1.00 15.00 C ATOM 231 O TYR A 446 1.564 -2.410 4.299 1.00 15.00 O ATOM 232 CB TYR A 446 4.346 -3.948 4.242 1.00 15.00 C ATOM 233 CG TYR A 446 3.307 -4.912 4.783 1.00 15.00 C ATOM 234 CD1 TYR A 446 2.299 -5.402 3.961 1.00 15.00 C ATOM 235 CD2 TYR A 446 3.348 -5.350 6.101 1.00 15.00 C ATOM 236 CE1 TYR A 446 1.361 -6.294 4.435 1.00 15.00 C ATOM 237 CE2 TYR A 446 2.412 -6.247 6.582 1.00 15.00 C ATOM 238 CZ TYR A 446 1.421 -6.716 5.744 1.00 15.00 C ATOM 239 OH TYR A 446 0.483 -7.606 6.216 1.00 15.00 O ATOM 0 H TYR A 446 3.466 -2.490 6.334 1.00 15.00 H new ATOM 0 HA TYR A 446 4.723 -1.920 3.716 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.553 -4.212 3.205 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.272 -4.093 4.798 1.00 15.00 H new ATOM 0 HD1 TYR A 446 2.250 -5.078 2.932 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.122 -4.985 6.759 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.582 -6.660 3.782 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.456 -6.579 7.609 1.00 15.00 H new ATOM 0 HH TYR A 446 0.665 -7.804 7.158 1.00 15.00 H new ATOM 249 N TYR A 447 2.633 -1.720 2.443 1.00 15.00 N ATOM 250 CA TYR A 447 1.425 -1.406 1.707 1.00 15.00 C ATOM 251 C TYR A 447 1.095 -2.535 0.743 1.00 15.00 C ATOM 252 O TYR A 447 1.859 -2.819 -0.180 1.00 15.00 O ATOM 253 CB TYR A 447 1.605 -0.092 0.940 1.00 15.00 C ATOM 254 CG TYR A 447 1.710 1.134 1.825 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.735 1.266 2.758 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.778 2.158 1.729 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.823 2.380 3.568 1.00 15.00 C ATOM 258 CE2 TYR A 447 0.861 3.276 2.536 1.00 15.00 C ATOM 259 CZ TYR A 447 1.884 3.381 3.453 1.00 15.00 C ATOM 260 OH TYR A 447 1.961 4.489 4.262 1.00 15.00 O ATOM 0 H TYR A 447 3.493 -1.541 1.925 1.00 15.00 H new ATOM 0 HA TYR A 447 0.600 -1.292 2.411 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.504 -0.162 0.327 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.764 0.036 0.259 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.474 0.483 2.849 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.025 2.079 1.011 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.624 2.466 4.288 1.00 15.00 H new ATOM 0 HE2 TYR A 447 0.128 4.064 2.449 1.00 15.00 H new ATOM 0 HH TYR A 447 1.107 4.615 4.727 1.00 15.00 H new ATOM 270 N TYR A 448 -0.027 -3.194 0.976 1.00 15.00 N ATOM 271 CA TYR A 448 -0.463 -4.274 0.109 1.00 15.00 C ATOM 272 C TYR A 448 -1.339 -3.730 -1.011 1.00 15.00 C ATOM 273 O TYR A 448 -2.370 -3.100 -0.757 1.00 15.00 O ATOM 274 CB TYR A 448 -1.223 -5.340 0.904 1.00 15.00 C ATOM 275 CG TYR A 448 -1.793 -6.446 0.036 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.959 -7.358 -0.598 1.00 15.00 C ATOM 277 CD2 TYR A 448 -3.165 -6.568 -0.157 1.00 15.00 C ATOM 278 CE1 TYR A 448 -1.474 -8.360 -1.399 1.00 15.00 C ATOM 279 CE2 TYR A 448 -3.688 -7.570 -0.954 1.00 15.00 C ATOM 280 CZ TYR A 448 -2.838 -8.462 -1.574 1.00 15.00 C ATOM 281 OH TYR A 448 -3.354 -9.458 -2.372 1.00 15.00 O ATOM 0 H TYR A 448 -0.652 -3.000 1.758 1.00 15.00 H new ATOM 0 HA TYR A 448 0.421 -4.739 -0.327 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.553 -5.778 1.644 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.035 -4.863 1.452 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.110 -7.283 -0.463 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.833 -5.869 0.324 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -0.811 -9.060 -1.886 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.756 -7.654 -1.090 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.332 -9.390 -2.389 1.00 15.00 H new ATOM 291 N ASN A 449 -0.924 -3.969 -2.243 1.00 15.00 N ATOM 292 CA ASN A 449 -1.670 -3.508 -3.402 1.00 15.00 C ATOM 293 C ASN A 449 -2.086 -4.668 -4.289 1.00 15.00 C ATOM 294 O ASN A 449 -1.298 -5.573 -4.565 1.00 15.00 O ATOM 295 CB ASN A 449 -0.847 -2.507 -4.215 1.00 15.00 C ATOM 296 CG ASN A 449 0.514 -3.036 -4.647 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.495 -2.917 -3.922 1.00 15.00 O ATOM 298 ND2 ASN A 449 0.583 -3.592 -5.846 1.00 15.00 N ATOM 0 H ASN A 449 -0.071 -4.482 -2.467 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.569 -3.014 -3.034 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.413 -2.221 -5.101 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.704 -1.603 -3.623 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.476 -3.940 -6.196 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.256 -3.673 -6.420 1.00 15.00 H new ATOM 305 N ASN A 450 -3.322 -4.607 -4.759 1.00 15.00 N ATOM 306 CA ASN A 450 -3.846 -5.600 -5.692 1.00 15.00 C ATOM 307 C ASN A 450 -3.383 -5.285 -7.110 1.00 15.00 C ATOM 308 O ASN A 450 -3.659 -6.033 -8.045 1.00 15.00 O ATOM 309 CB ASN A 450 -5.378 -5.635 -5.639 1.00 15.00 C ATOM 310 CG ASN A 450 -6.027 -4.356 -6.147 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.471 -3.260 -6.012 1.00 15.00 O ATOM 312 ND2 ASN A 450 -7.208 -4.490 -6.728 1.00 15.00 N ATOM 0 H ASN A 450 -3.988 -3.876 -4.509 1.00 15.00 H new ATOM 0 HA ASN A 450 -3.465 -6.579 -5.401 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -5.736 -6.476 -6.232 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.695 -5.812 -4.611 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.696 -3.669 -7.086 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -7.630 -5.414 -6.818 1.00 15.00 H new ATOM 319 N ARG A 451 -2.671 -4.169 -7.249 1.00 15.00 N ATOM 320 CA ARG A 451 -2.160 -3.724 -8.541 1.00 15.00 C ATOM 321 C ARG A 451 -1.226 -4.773 -9.138 1.00 15.00 C ATOM 322 O ARG A 451 -1.447 -5.255 -10.246 1.00 15.00 O ATOM 323 CB ARG A 451 -1.425 -2.390 -8.372 1.00 15.00 C ATOM 324 CG ARG A 451 -1.070 -1.694 -9.677 1.00 15.00 C ATOM 325 CD ARG A 451 -0.348 -0.383 -9.410 1.00 15.00 C ATOM 326 NE ARG A 451 -0.141 0.404 -10.624 1.00 15.00 N ATOM 327 CZ ARG A 451 0.302 1.663 -10.629 1.00 15.00 C ATOM 328 NH1 ARG A 451 0.626 2.268 -9.490 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 0.431 2.305 -11.781 1.00 15.00 N ATOM 0 H ARG A 451 -2.434 -3.551 -6.473 1.00 15.00 H new ATOM 0 HA ARG A 451 -2.998 -3.586 -9.224 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -2.046 -1.721 -7.776 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.509 -2.564 -7.807 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -0.439 -2.345 -10.282 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -1.977 -1.505 -10.252 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -0.923 0.205 -8.695 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.617 -0.592 -8.948 1.00 15.00 H new ATOM 0 HE ARG A 451 -0.347 -0.035 -11.521 1.00 15.00 H new ATOM 0 HH11 ARG A 451 0.537 1.770 -8.604 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.964 3.230 -9.502 1.00 15.00 H new ATOM 0 HH21 ARG A 451 0.192 1.837 -12.655 1.00 15.00 H new ATOM 0 HH22 ARG A 451 0.769 3.267 -11.793 1.00 15.00 H new ATOM 343 N THR A 452 -0.179 -5.108 -8.399 1.00 15.00 N ATOM 344 CA THR A 452 0.746 -6.155 -8.809 1.00 15.00 C ATOM 345 C THR A 452 0.709 -7.350 -7.851 1.00 15.00 C ATOM 346 O THR A 452 1.429 -8.329 -8.052 1.00 15.00 O ATOM 347 CB THR A 452 2.179 -5.603 -8.890 1.00 15.00 C ATOM 348 OG1 THR A 452 2.474 -4.838 -7.713 1.00 15.00 O ATOM 349 CG2 THR A 452 2.355 -4.731 -10.125 1.00 15.00 C ATOM 0 H THR A 452 0.052 -4.668 -7.508 1.00 15.00 H new ATOM 0 HA THR A 452 0.432 -6.499 -9.794 1.00 15.00 H new ATOM 0 HB THR A 452 2.867 -6.445 -8.960 1.00 15.00 H new ATOM 0 HG1 THR A 452 3.444 -4.801 -7.582 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.376 -4.352 -10.160 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.156 -5.322 -11.019 1.00 15.00 H new ATOM 0 HG23 THR A 452 1.659 -3.893 -10.081 1.00 15.00 H new ATOM 357 N LEU A 453 -0.140 -7.263 -6.816 1.00 15.00 N ATOM 358 CA LEU A 453 -0.200 -8.273 -5.755 1.00 15.00 C ATOM 359 C LEU A 453 1.131 -8.353 -5.013 1.00 15.00 C ATOM 360 O LEU A 453 1.744 -9.417 -4.904 1.00 15.00 O ATOM 361 CB LEU A 453 -0.595 -9.645 -6.316 1.00 15.00 C ATOM 362 CG LEU A 453 -1.992 -9.717 -6.936 1.00 15.00 C ATOM 363 CD1 LEU A 453 -2.263 -11.108 -7.489 1.00 15.00 C ATOM 364 CD2 LEU A 453 -3.046 -9.333 -5.908 1.00 15.00 C ATOM 0 H LEU A 453 -0.799 -6.495 -6.693 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.971 -7.970 -5.046 1.00 15.00 H new ATOM 0 HB2 LEU A 453 0.136 -9.935 -7.071 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -0.533 -10.380 -5.513 1.00 15.00 H new ATOM 0 HG LEU A 453 -2.041 -9.008 -7.763 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.261 -11.138 -7.925 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.525 -11.345 -8.255 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -2.197 -11.839 -6.683 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -4.035 -9.389 -6.363 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -2.996 -10.019 -5.062 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -2.863 -8.316 -5.561 1.00 15.00 H new ATOM 376 N GLU A 454 1.560 -7.208 -4.497 1.00 15.00 N ATOM 377 CA GLU A 454 2.841 -7.087 -3.812 1.00 15.00 C ATOM 378 C GLU A 454 2.697 -6.213 -2.575 1.00 15.00 C ATOM 379 O GLU A 454 1.842 -5.328 -2.527 1.00 15.00 O ATOM 380 CB GLU A 454 3.887 -6.466 -4.741 1.00 15.00 C ATOM 381 CG GLU A 454 4.167 -7.279 -5.991 1.00 15.00 C ATOM 382 CD GLU A 454 5.251 -6.661 -6.844 1.00 15.00 C ATOM 383 OE1 GLU A 454 4.975 -5.653 -7.527 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 6.387 -7.177 -6.832 1.00 15.00 O ATOM 0 H GLU A 454 1.030 -6.338 -4.541 1.00 15.00 H new ATOM 0 HA GLU A 454 3.164 -8.086 -3.518 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.551 -5.472 -5.035 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.818 -6.338 -4.188 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.462 -8.289 -5.707 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.252 -7.368 -6.577 1.00 15.00 H new ATOM 391 N SER A 455 3.512 -6.479 -1.569 1.00 15.00 N ATOM 392 CA SER A 455 3.599 -5.604 -0.414 1.00 15.00 C ATOM 393 C SER A 455 4.815 -4.688 -0.555 1.00 15.00 C ATOM 394 O SER A 455 5.956 -5.136 -0.436 1.00 15.00 O ATOM 395 CB SER A 455 3.693 -6.427 0.870 1.00 15.00 C ATOM 396 OG SER A 455 2.623 -7.356 0.952 1.00 15.00 O ATOM 0 H SER A 455 4.123 -7.295 -1.529 1.00 15.00 H new ATOM 0 HA SER A 455 2.699 -4.992 -0.360 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.645 -6.958 0.898 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.672 -5.764 1.735 1.00 15.00 H new ATOM 0 HG SER A 455 2.702 -7.874 1.780 1.00 15.00 H new ATOM 402 N THR A 456 4.566 -3.421 -0.849 1.00 15.00 N ATOM 403 CA THR A 456 5.640 -2.462 -1.078 1.00 15.00 C ATOM 404 C THR A 456 5.883 -1.612 0.170 1.00 15.00 C ATOM 405 O THR A 456 4.971 -1.377 0.958 1.00 15.00 O ATOM 406 CB THR A 456 5.327 -1.547 -2.287 1.00 15.00 C ATOM 407 OG1 THR A 456 6.440 -0.683 -2.556 1.00 15.00 O ATOM 408 CG2 THR A 456 4.080 -0.708 -2.045 1.00 15.00 C ATOM 0 H THR A 456 3.628 -3.031 -0.935 1.00 15.00 H new ATOM 0 HA THR A 456 6.544 -3.029 -1.301 1.00 15.00 H new ATOM 0 HB THR A 456 5.145 -2.190 -3.148 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.232 -0.110 -3.323 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.891 -0.078 -2.914 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.226 -1.365 -1.880 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.229 -0.079 -1.167 1.00 15.00 H new ATOM 416 N PHE A 457 7.118 -1.170 0.359 1.00 15.00 N ATOM 417 CA PHE A 457 7.467 -0.370 1.525 1.00 15.00 C ATOM 418 C PHE A 457 7.529 1.112 1.169 1.00 15.00 C ATOM 419 O PHE A 457 7.885 1.950 1.999 1.00 15.00 O ATOM 420 CB PHE A 457 8.805 -0.834 2.103 1.00 15.00 C ATOM 421 CG PHE A 457 8.776 -2.243 2.628 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.208 -2.523 3.860 1.00 15.00 C ATOM 423 CD2 PHE A 457 9.317 -3.283 1.891 1.00 15.00 C ATOM 424 CE1 PHE A 457 8.182 -3.813 4.349 1.00 15.00 C ATOM 425 CE2 PHE A 457 9.293 -4.578 2.375 1.00 15.00 C ATOM 426 CZ PHE A 457 8.723 -4.843 3.605 1.00 15.00 C ATOM 0 H PHE A 457 7.894 -1.351 -0.278 1.00 15.00 H new ATOM 0 HA PHE A 457 6.691 -0.507 2.278 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.571 -0.758 1.331 1.00 15.00 H new ATOM 0 HB3 PHE A 457 9.097 -0.160 2.909 1.00 15.00 H new ATOM 0 HD1 PHE A 457 7.780 -1.722 4.445 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.762 -3.081 0.928 1.00 15.00 H new ATOM 0 HE1 PHE A 457 7.739 -4.017 5.313 1.00 15.00 H new ATOM 0 HE2 PHE A 457 9.719 -5.381 1.792 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.700 -5.854 3.984 1.00 15.00 H new ATOM 436 N GLU A 458 7.167 1.431 -0.063 1.00 15.00 N ATOM 437 CA GLU A 458 7.171 2.807 -0.526 1.00 15.00 C ATOM 438 C GLU A 458 5.755 3.372 -0.470 1.00 15.00 C ATOM 439 O GLU A 458 4.797 2.679 -0.803 1.00 15.00 O ATOM 440 CB GLU A 458 7.713 2.878 -1.956 1.00 15.00 C ATOM 441 CG GLU A 458 8.755 3.968 -2.162 1.00 15.00 C ATOM 442 CD GLU A 458 8.212 5.362 -1.932 1.00 15.00 C ATOM 443 OE1 GLU A 458 8.103 5.780 -0.758 1.00 15.00 O1- ATOM 444 OE2 GLU A 458 7.900 6.056 -2.922 1.00 15.00 O ATOM 0 H GLU A 458 6.866 0.752 -0.762 1.00 15.00 H new ATOM 0 HA GLU A 458 7.816 3.401 0.121 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.151 1.915 -2.217 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.883 3.047 -2.642 1.00 15.00 H new ATOM 0 HG2 GLU A 458 9.592 3.795 -1.485 1.00 15.00 H new ATOM 0 HG3 GLU A 458 9.147 3.900 -3.177 1.00 15.00 H new ATOM 451 N LYS A 459 5.632 4.631 -0.065 1.00 15.00 N ATOM 452 CA LYS A 459 4.329 5.281 0.041 1.00 15.00 C ATOM 453 C LYS A 459 3.847 5.749 -1.332 1.00 15.00 C ATOM 454 O LYS A 459 4.401 6.694 -1.898 1.00 15.00 O ATOM 455 CB LYS A 459 4.395 6.459 1.011 1.00 15.00 C ATOM 456 CG LYS A 459 4.584 6.035 2.456 1.00 15.00 C ATOM 457 CD LYS A 459 4.691 7.236 3.380 1.00 15.00 C ATOM 458 CE LYS A 459 4.761 6.813 4.839 1.00 15.00 C ATOM 459 NZ LYS A 459 4.996 7.973 5.736 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.420 5.224 0.196 1.00 15.00 H new ATOM 0 HA LYS A 459 3.615 4.554 0.427 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.216 7.114 0.721 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.478 7.042 0.927 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.746 5.410 2.765 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.484 5.427 2.543 1.00 15.00 H new ATOM 0 HD2 LYS A 459 5.579 7.814 3.125 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.831 7.889 3.230 1.00 15.00 H new ATOM 0 HE2 LYS A 459 3.831 6.318 5.120 1.00 15.00 H new ATOM 0 HE3 LYS A 459 5.561 6.084 4.969 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 5.038 7.646 6.722 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 5.896 8.430 5.484 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 4.219 8.656 5.630 1.00 15.00 H new ATOM 473 N PRO A 460 2.828 5.079 -1.899 1.00 15.00 N ATOM 474 CA PRO A 460 2.311 5.395 -3.235 1.00 15.00 C ATOM 475 C PRO A 460 1.683 6.782 -3.317 1.00 15.00 C ATOM 476 O PRO A 460 0.923 7.187 -2.439 1.00 15.00 O ATOM 477 CB PRO A 460 1.238 4.328 -3.476 1.00 15.00 C ATOM 478 CG PRO A 460 1.513 3.263 -2.479 1.00 15.00 C ATOM 479 CD PRO A 460 2.104 3.952 -1.293 1.00 15.00 C ATOM 0 HA PRO A 460 3.113 5.397 -3.973 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.237 4.740 -3.345 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.292 3.938 -4.493 1.00 15.00 H new ATOM 0 HG2 PRO A 460 0.598 2.736 -2.208 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.201 2.520 -2.882 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.336 4.291 -0.598 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.772 3.296 -0.735 1.00 15.00 H new ATOM 487 N GLN A 461 1.981 7.486 -4.399 1.00 15.00 N ATOM 488 CA GLN A 461 1.425 8.811 -4.633 1.00 15.00 C ATOM 489 C GLN A 461 0.133 8.694 -5.442 1.00 15.00 C ATOM 490 O GLN A 461 -0.609 9.661 -5.617 1.00 15.00 O ATOM 491 CB GLN A 461 2.453 9.689 -5.357 1.00 15.00 C ATOM 492 CG GLN A 461 2.040 11.149 -5.491 1.00 15.00 C ATOM 493 CD GLN A 461 3.140 12.012 -6.082 1.00 15.00 C ATOM 494 OE1 GLN A 461 4.326 11.745 -5.891 1.00 15.00 O ATOM 495 NE2 GLN A 461 2.759 13.059 -6.800 1.00 15.00 N ATOM 0 H GLN A 461 2.609 7.159 -5.133 1.00 15.00 H new ATOM 0 HA GLN A 461 1.190 9.281 -3.678 1.00 15.00 H new ATOM 0 HB2 GLN A 461 3.400 9.638 -4.820 1.00 15.00 H new ATOM 0 HB3 GLN A 461 2.628 9.279 -6.352 1.00 15.00 H new ATOM 0 HG2 GLN A 461 1.152 11.216 -6.120 1.00 15.00 H new ATOM 0 HG3 GLN A 461 1.765 11.537 -4.510 1.00 15.00 H new ATOM 0 HE21 GLN A 461 1.766 13.249 -6.937 1.00 15.00 H new ATOM 0 HE22 GLN A 461 3.458 13.674 -7.215 1.00 15.00 H new ATOM 504 N GLU A 462 -0.127 7.487 -5.937 1.00 15.00 N ATOM 505 CA GLU A 462 -1.374 7.192 -6.629 1.00 15.00 C ATOM 506 C GLU A 462 -2.459 6.785 -5.637 1.00 15.00 C ATOM 507 O GLU A 462 -3.566 6.417 -6.027 1.00 15.00 O ATOM 508 CB GLU A 462 -1.187 6.088 -7.675 1.00 15.00 C ATOM 509 CG GLU A 462 -0.371 4.894 -7.199 1.00 15.00 C ATOM 510 CD GLU A 462 1.120 5.070 -7.409 1.00 15.00 C ATOM 511 OE1 GLU A 462 1.792 5.618 -6.512 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 1.627 4.659 -8.475 1.00 15.00 O ATOM 0 H GLU A 462 0.513 6.696 -5.870 1.00 15.00 H new ATOM 0 HA GLU A 462 -1.684 8.102 -7.143 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -2.169 5.737 -7.993 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -0.702 6.516 -8.553 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -0.565 4.728 -6.139 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -0.703 4.001 -7.728 1.00 15.00 H new