USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=13 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 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+ 141:sc= -0.73 (180deg=-2.73!) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ -176:sc= 1.11 (180deg=1.07) USER MOD Single : A 445 THR OG1 : rot 47:sc= 0.249 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= -0.942 K(o=-0.94,f=-9.8!) USER MOD Single : A 450 ASN : amide:sc= -0.0456 X(o=-0.046,f=-0.074) USER MOD Single : A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 46:sc= 0.033 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 169:sc=-0.00927 (180deg=-0.149) USER MOD Single : A 461 GLN : amide:sc= 0.353 X(o=0.35,f=-0.05) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -4.956 0.986 -1.166 1.00 15.00 N ATOM 54 CA TRP A 435 -3.839 0.119 -0.828 1.00 15.00 C ATOM 55 C TRP A 435 -3.919 -0.257 0.647 1.00 15.00 C ATOM 56 O TRP A 435 -4.063 0.611 1.506 1.00 15.00 O ATOM 57 CB TRP A 435 -2.512 0.838 -1.122 1.00 15.00 C ATOM 58 CG TRP A 435 -2.421 1.390 -2.521 1.00 15.00 C ATOM 59 CD1 TRP A 435 -3.121 2.445 -3.031 1.00 15.00 C ATOM 60 CD2 TRP A 435 -1.568 0.935 -3.580 1.00 15.00 C ATOM 61 NE1 TRP A 435 -2.780 2.656 -4.341 1.00 15.00 N ATOM 62 CE2 TRP A 435 -1.822 1.751 -4.700 1.00 15.00 C ATOM 63 CE3 TRP A 435 -0.618 -0.079 -3.694 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -1.166 1.576 -5.913 1.00 15.00 C ATOM 65 CZ3 TRP A 435 0.036 -0.247 -4.900 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.238 0.578 -5.994 1.00 15.00 C ATOM 0 HA TRP A 435 -3.886 -0.788 -1.431 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.385 1.653 -0.410 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.688 0.143 -0.961 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.842 3.031 -2.480 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.177 3.372 -4.949 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.397 -0.722 -2.855 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -1.383 2.208 -6.762 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.773 -1.031 -4.999 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.294 0.423 -6.921 1.00 15.00 H new ATOM 77 N THR A 436 -3.812 -1.544 0.938 1.00 15.00 N ATOM 78 CA THR A 436 -4.004 -2.022 2.297 1.00 15.00 C ATOM 79 C THR A 436 -2.686 -2.019 3.064 1.00 15.00 C ATOM 80 O THR A 436 -1.752 -2.744 2.721 1.00 15.00 O ATOM 81 CB THR A 436 -4.603 -3.439 2.296 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.699 -3.498 1.368 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.094 -3.823 3.683 1.00 15.00 C ATOM 0 H THR A 436 -3.595 -2.271 0.257 1.00 15.00 H new ATOM 0 HA THR A 436 -4.700 -1.345 2.793 1.00 15.00 H new ATOM 0 HB THR A 436 -3.824 -4.141 1.997 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.079 -4.402 1.367 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.513 -4.829 3.655 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.260 -3.796 4.384 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.862 -3.119 4.005 1.00 15.00 H new ATOM 91 N GLU A 437 -2.623 -1.199 4.102 1.00 15.00 N ATOM 92 CA GLU A 437 -1.404 -1.042 4.876 1.00 15.00 C ATOM 93 C GLU A 437 -1.366 -2.037 6.025 1.00 15.00 C ATOM 94 O GLU A 437 -2.259 -2.055 6.874 1.00 15.00 O ATOM 95 CB GLU A 437 -1.302 0.378 5.441 1.00 15.00 C ATOM 96 CG GLU A 437 0.005 0.646 6.173 1.00 15.00 C ATOM 97 CD GLU A 437 -0.197 1.263 7.542 1.00 15.00 C ATOM 98 OE1 GLU A 437 -0.391 2.492 7.625 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 -0.148 0.521 8.546 1.00 15.00 O ATOM 0 H GLU A 437 -3.405 -0.631 4.427 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.562 -1.227 4.209 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.406 1.094 4.625 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.134 0.550 6.124 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.553 -0.290 6.280 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.623 1.310 5.569 1.00 15.00 H new ATOM 106 N TYR A 438 -0.340 -2.867 6.038 1.00 15.00 N ATOM 107 CA TYR A 438 -0.098 -3.746 7.166 1.00 15.00 C ATOM 108 C TYR A 438 1.152 -3.293 7.905 1.00 15.00 C ATOM 109 O TYR A 438 2.267 -3.381 7.386 1.00 15.00 O ATOM 110 CB TYR A 438 0.041 -5.200 6.712 1.00 15.00 C ATOM 111 CG TYR A 438 -1.209 -5.768 6.080 1.00 15.00 C ATOM 112 CD1 TYR A 438 -2.309 -6.109 6.855 1.00 15.00 C ATOM 113 CD2 TYR A 438 -1.289 -5.964 4.707 1.00 15.00 C ATOM 114 CE1 TYR A 438 -3.454 -6.630 6.280 1.00 15.00 C ATOM 115 CE2 TYR A 438 -2.430 -6.483 4.125 1.00 15.00 C ATOM 116 CZ TYR A 438 -3.508 -6.814 4.916 1.00 15.00 C ATOM 117 OH TYR A 438 -4.647 -7.332 4.337 1.00 15.00 O ATOM 0 H TYR A 438 0.338 -2.951 5.281 1.00 15.00 H new ATOM 0 HA TYR A 438 -0.953 -3.692 7.841 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.861 -5.270 5.998 1.00 15.00 H new ATOM 0 HB3 TYR A 438 0.313 -5.814 7.571 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.270 -5.965 7.925 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -0.445 -5.706 4.084 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.301 -6.891 6.897 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -2.476 -6.628 3.056 1.00 15.00 H new ATOM 0 HH TYR A 438 -4.521 -7.397 3.367 1.00 15.00 H new ATOM 127 N LYS A 439 0.953 -2.769 9.100 1.00 15.00 N ATOM 128 CA LYS A 439 2.046 -2.260 9.906 1.00 15.00 C ATOM 129 C LYS A 439 2.575 -3.346 10.833 1.00 15.00 C ATOM 130 O LYS A 439 1.882 -3.785 11.755 1.00 15.00 O ATOM 131 CB LYS A 439 1.569 -1.047 10.708 1.00 15.00 C ATOM 132 CG LYS A 439 2.633 -0.422 11.591 1.00 15.00 C ATOM 133 CD LYS A 439 2.084 0.749 12.405 1.00 15.00 C ATOM 134 CE LYS A 439 1.753 1.968 11.543 1.00 15.00 C ATOM 135 NZ LYS A 439 0.481 1.820 10.777 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.035 -2.685 9.537 1.00 15.00 H new ATOM 0 HA LYS A 439 2.861 -1.952 9.251 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.199 -0.291 10.015 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.727 -1.347 11.332 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.033 -1.178 12.267 1.00 15.00 H new ATOM 0 HG3 LYS A 439 3.461 -0.077 10.972 1.00 15.00 H new ATOM 0 HD2 LYS A 439 1.186 0.429 12.933 1.00 15.00 H new ATOM 0 HD3 LYS A 439 2.815 1.033 13.162 1.00 15.00 H new ATOM 0 HE2 LYS A 439 1.684 2.848 12.182 1.00 15.00 H new ATOM 0 HE3 LYS A 439 2.571 2.144 10.845 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -0.028 2.727 10.770 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 0.695 1.536 9.800 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -0.112 1.094 11.226 1.00 15.00 H new ATOM 149 N THR A 440 3.787 -3.801 10.563 1.00 15.00 N ATOM 150 CA THR A 440 4.418 -4.813 11.391 1.00 15.00 C ATOM 151 C THR A 440 5.293 -4.156 12.455 1.00 15.00 C ATOM 152 O THR A 440 5.885 -3.094 12.216 1.00 15.00 O ATOM 153 CB THR A 440 5.258 -5.802 10.542 1.00 15.00 C ATOM 154 OG1 THR A 440 5.867 -6.791 11.383 1.00 15.00 O ATOM 155 CG2 THR A 440 6.339 -5.081 9.748 1.00 15.00 C ATOM 0 H THR A 440 4.354 -3.485 9.776 1.00 15.00 H new ATOM 0 HA THR A 440 3.627 -5.382 11.880 1.00 15.00 H new ATOM 0 HB THR A 440 4.578 -6.285 9.840 1.00 15.00 H new ATOM 0 HG1 THR A 440 6.392 -7.409 10.833 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.907 -5.806 9.165 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.876 -4.358 9.076 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.009 -4.562 10.434 1.00 15.00 H new ATOM 163 N ALA A 441 5.372 -4.794 13.625 1.00 15.00 N ATOM 164 CA ALA A 441 6.150 -4.280 14.754 1.00 15.00 C ATOM 165 C ALA A 441 7.645 -4.254 14.447 1.00 15.00 C ATOM 166 O ALA A 441 8.449 -3.830 15.274 1.00 15.00 O ATOM 167 CB ALA A 441 5.884 -5.111 15.996 1.00 15.00 C ATOM 0 H ALA A 441 4.900 -5.678 13.816 1.00 15.00 H new ATOM 0 HA ALA A 441 5.832 -3.253 14.933 1.00 15.00 H new ATOM 0 HB1 ALA A 441 6.468 -4.719 16.828 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.824 -5.066 16.244 1.00 15.00 H new ATOM 0 HB3 ALA A 441 6.169 -6.146 15.809 1.00 15.00 H new ATOM 173 N ASP A 442 8.011 -4.716 13.260 1.00 15.00 N ATOM 174 CA ASP A 442 9.383 -4.620 12.780 1.00 15.00 C ATOM 175 C ASP A 442 9.703 -3.167 12.416 1.00 15.00 C ATOM 176 O ASP A 442 10.854 -2.801 12.186 1.00 15.00 O ATOM 177 CB ASP A 442 9.577 -5.541 11.569 1.00 15.00 C ATOM 178 CG ASP A 442 10.989 -5.526 11.019 1.00 15.00 C ATOM 179 OD1 ASP A 442 11.853 -6.234 11.573 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 11.231 -4.821 10.018 1.00 15.00 O ATOM 0 H ASP A 442 7.370 -5.165 12.606 1.00 15.00 H new ATOM 0 HA ASP A 442 10.067 -4.938 13.567 1.00 15.00 H new ATOM 0 HB2 ASP A 442 9.317 -6.561 11.853 1.00 15.00 H new ATOM 0 HB3 ASP A 442 8.885 -5.243 10.781 1.00 15.00 H new ATOM 185 N GLY A 443 8.661 -2.342 12.375 1.00 15.00 N ATOM 186 CA GLY A 443 8.831 -0.942 12.056 1.00 15.00 C ATOM 187 C GLY A 443 8.717 -0.691 10.573 1.00 15.00 C ATOM 188 O GLY A 443 9.389 0.186 10.027 1.00 15.00 O ATOM 0 H GLY A 443 7.698 -2.624 12.559 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.080 -0.355 12.584 1.00 15.00 H new ATOM 0 HA3 GLY A 443 9.805 -0.604 12.409 1.00 15.00 H new ATOM 192 N LYS A 444 7.866 -1.465 9.914 1.00 15.00 N ATOM 193 CA LYS A 444 7.677 -1.330 8.475 1.00 15.00 C ATOM 194 C LYS A 444 6.203 -1.429 8.101 1.00 15.00 C ATOM 195 O LYS A 444 5.515 -2.375 8.484 1.00 15.00 O ATOM 196 CB LYS A 444 8.480 -2.389 7.707 1.00 15.00 C ATOM 197 CG LYS A 444 9.991 -2.230 7.827 1.00 15.00 C ATOM 198 CD LYS A 444 10.712 -2.798 6.611 1.00 15.00 C ATOM 199 CE LYS A 444 10.556 -4.307 6.495 1.00 15.00 C ATOM 200 NZ LYS A 444 11.415 -5.038 7.460 1.00 15.00 N1+ ATOM 0 H LYS A 444 7.297 -2.191 10.350 1.00 15.00 H new ATOM 0 HA LYS A 444 8.043 -0.343 8.194 1.00 15.00 H new ATOM 0 HB2 LYS A 444 8.199 -3.377 8.071 1.00 15.00 H new ATOM 0 HB3 LYS A 444 8.203 -2.347 6.654 1.00 15.00 H new ATOM 0 HG2 LYS A 444 10.239 -1.174 7.938 1.00 15.00 H new ATOM 0 HG3 LYS A 444 10.340 -2.736 8.727 1.00 15.00 H new ATOM 0 HD2 LYS A 444 10.324 -2.325 5.709 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.771 -2.549 6.671 1.00 15.00 H new ATOM 0 HE2 LYS A 444 9.513 -4.576 6.664 1.00 15.00 H new ATOM 0 HE3 LYS A 444 10.806 -4.619 5.481 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 11.326 -6.061 7.298 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 12.406 -4.752 7.329 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 11.116 -4.814 8.430 1.00 15.00 H new ATOM 214 N THR A 445 5.728 -0.441 7.363 1.00 15.00 N ATOM 215 CA THR A 445 4.375 -0.455 6.838 1.00 15.00 C ATOM 216 C THR A 445 4.377 -0.912 5.385 1.00 15.00 C ATOM 217 O THR A 445 4.813 -0.172 4.503 1.00 15.00 O ATOM 218 CB THR A 445 3.739 0.943 6.914 1.00 15.00 C ATOM 219 OG1 THR A 445 4.675 1.927 6.453 1.00 15.00 O ATOM 220 CG2 THR A 445 3.303 1.274 8.330 1.00 15.00 C ATOM 0 H THR A 445 6.266 0.389 7.112 1.00 15.00 H new ATOM 0 HA THR A 445 3.793 -1.148 7.446 1.00 15.00 H new ATOM 0 HB THR A 445 2.855 0.949 6.276 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.081 1.624 5.614 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.857 2.269 8.350 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.570 0.541 8.666 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.169 1.251 8.992 1.00 15.00 H new ATOM 228 N TYR A 446 3.923 -2.128 5.131 1.00 15.00 N ATOM 229 CA TYR A 446 3.866 -2.615 3.766 1.00 15.00 C ATOM 230 C TYR A 446 2.441 -2.572 3.238 1.00 15.00 C ATOM 231 O TYR A 446 1.516 -3.130 3.834 1.00 15.00 O ATOM 232 CB TYR A 446 4.476 -4.022 3.632 1.00 15.00 C ATOM 233 CG TYR A 446 3.832 -5.111 4.467 1.00 15.00 C ATOM 234 CD1 TYR A 446 4.280 -5.389 5.754 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.799 -5.887 3.953 1.00 15.00 C ATOM 236 CE1 TYR A 446 3.713 -6.404 6.502 1.00 15.00 C ATOM 237 CE2 TYR A 446 2.226 -6.898 4.696 1.00 15.00 C ATOM 238 CZ TYR A 446 2.687 -7.153 5.966 1.00 15.00 C ATOM 239 OH TYR A 446 2.118 -8.165 6.703 1.00 15.00 O ATOM 0 H TYR A 446 3.594 -2.785 5.839 1.00 15.00 H new ATOM 0 HA TYR A 446 4.473 -1.949 3.153 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.427 -4.319 2.584 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.532 -3.965 3.898 1.00 15.00 H new ATOM 0 HD1 TYR A 446 5.083 -4.803 6.176 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.439 -5.695 2.953 1.00 15.00 H new ATOM 0 HE1 TYR A 446 4.071 -6.609 7.500 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.420 -7.486 4.283 1.00 15.00 H new ATOM 0 HH TYR A 446 1.409 -8.592 6.179 1.00 15.00 H new ATOM 249 N TYR A 447 2.276 -1.884 2.126 1.00 15.00 N ATOM 250 CA TYR A 447 0.988 -1.770 1.472 1.00 15.00 C ATOM 251 C TYR A 447 0.826 -2.906 0.469 1.00 15.00 C ATOM 252 O TYR A 447 1.529 -2.958 -0.544 1.00 15.00 O ATOM 253 CB TYR A 447 0.861 -0.415 0.764 1.00 15.00 C ATOM 254 CG TYR A 447 0.804 0.780 1.699 1.00 15.00 C ATOM 255 CD1 TYR A 447 1.910 1.168 2.449 1.00 15.00 C ATOM 256 CD2 TYR A 447 -0.363 1.524 1.825 1.00 15.00 C ATOM 257 CE1 TYR A 447 1.853 2.260 3.296 1.00 15.00 C ATOM 258 CE2 TYR A 447 -0.428 2.617 2.667 1.00 15.00 C ATOM 259 CZ TYR A 447 0.683 2.981 3.401 1.00 15.00 C ATOM 260 OH TYR A 447 0.620 4.067 4.245 1.00 15.00 O ATOM 0 H TYR A 447 3.030 -1.389 1.651 1.00 15.00 H new ATOM 0 HA TYR A 447 0.201 -1.837 2.223 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.707 -0.292 0.088 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.039 -0.423 0.150 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.829 0.607 2.368 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -1.235 1.242 1.254 1.00 15.00 H new ATOM 0 HE1 TYR A 447 2.721 2.546 3.872 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -1.343 3.184 2.751 1.00 15.00 H new ATOM 0 HH TYR A 447 -0.275 4.464 4.201 1.00 15.00 H new ATOM 270 N TYR A 448 -0.070 -3.833 0.767 1.00 15.00 N ATOM 271 CA TYR A 448 -0.297 -4.963 -0.113 1.00 15.00 C ATOM 272 C TYR A 448 -1.380 -4.631 -1.121 1.00 15.00 C ATOM 273 O TYR A 448 -2.485 -4.208 -0.761 1.00 15.00 O ATOM 274 CB TYR A 448 -0.676 -6.221 0.675 1.00 15.00 C ATOM 275 CG TYR A 448 -0.793 -7.456 -0.196 1.00 15.00 C ATOM 276 CD1 TYR A 448 0.333 -8.019 -0.788 1.00 15.00 C ATOM 277 CD2 TYR A 448 -2.025 -8.053 -0.436 1.00 15.00 C ATOM 278 CE1 TYR A 448 0.234 -9.138 -1.591 1.00 15.00 C ATOM 279 CE2 TYR A 448 -2.131 -9.177 -1.238 1.00 15.00 C ATOM 280 CZ TYR A 448 -0.998 -9.713 -1.816 1.00 15.00 C ATOM 281 OH TYR A 448 -1.096 -10.828 -2.618 1.00 15.00 O ATOM 0 H TYR A 448 -0.648 -3.824 1.607 1.00 15.00 H new ATOM 0 HA TYR A 448 0.634 -5.168 -0.641 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.073 -6.398 1.447 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.625 -6.051 1.184 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.302 -7.573 -0.617 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -2.914 -7.633 0.010 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.120 -9.561 -2.041 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -3.095 -9.632 -1.410 1.00 15.00 H new ATOM 0 HH TYR A 448 -2.033 -11.110 -2.674 1.00 15.00 H new ATOM 291 N ASN A 449 -1.053 -4.823 -2.385 1.00 15.00 N ATOM 292 CA ASN A 449 -1.985 -4.561 -3.463 1.00 15.00 C ATOM 293 C ASN A 449 -2.050 -5.759 -4.395 1.00 15.00 C ATOM 294 O ASN A 449 -1.031 -6.397 -4.672 1.00 15.00 O ATOM 295 CB ASN A 449 -1.558 -3.317 -4.246 1.00 15.00 C ATOM 296 CG ASN A 449 -0.269 -3.516 -5.027 1.00 15.00 C ATOM 297 OD1 ASN A 449 -0.293 -3.942 -6.177 1.00 15.00 O ATOM 298 ND2 ASN A 449 0.863 -3.204 -4.412 1.00 15.00 N ATOM 0 H ASN A 449 -0.141 -5.162 -2.691 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.972 -4.385 -3.035 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -2.354 -3.039 -4.936 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -1.431 -2.485 -3.553 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.754 -3.316 -4.896 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.843 -2.852 -3.455 1.00 15.00 H new ATOM 305 N ASN A 450 -3.244 -6.059 -4.880 1.00 15.00 N ATOM 306 CA ASN A 450 -3.419 -7.132 -5.849 1.00 15.00 C ATOM 307 C ASN A 450 -3.234 -6.602 -7.267 1.00 15.00 C ATOM 308 O ASN A 450 -3.428 -7.324 -8.241 1.00 15.00 O ATOM 309 CB ASN A 450 -4.796 -7.795 -5.696 1.00 15.00 C ATOM 310 CG ASN A 450 -5.953 -6.880 -6.049 1.00 15.00 C ATOM 311 OD1 ASN A 450 -6.375 -6.810 -7.201 1.00 15.00 O ATOM 312 ND2 ASN A 450 -6.480 -6.181 -5.058 1.00 15.00 N ATOM 0 H ASN A 450 -4.105 -5.577 -4.620 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.659 -7.889 -5.658 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.837 -8.680 -6.331 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -4.914 -8.136 -4.667 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.266 -5.556 -5.236 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.101 -6.267 -4.115 1.00 15.00 H new ATOM 319 N ARG A 451 -2.836 -5.334 -7.371 1.00 15.00 N ATOM 320 CA ARG A 451 -2.525 -4.730 -8.662 1.00 15.00 C ATOM 321 C ARG A 451 -1.261 -5.347 -9.243 1.00 15.00 C ATOM 322 O ARG A 451 -1.246 -5.817 -10.380 1.00 15.00 O ATOM 323 CB ARG A 451 -2.348 -3.214 -8.529 1.00 15.00 C ATOM 324 CG ARG A 451 -3.657 -2.444 -8.520 1.00 15.00 C ATOM 325 CD ARG A 451 -3.436 -0.968 -8.227 1.00 15.00 C ATOM 326 NE ARG A 451 -2.384 -0.379 -9.057 1.00 15.00 N ATOM 327 CZ ARG A 451 -2.164 0.934 -9.157 1.00 15.00 C ATOM 328 NH1 ARG A 451 -3.013 1.799 -8.612 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -1.110 1.376 -9.830 1.00 15.00 N ATOM 0 H ARG A 451 -2.722 -4.707 -6.575 1.00 15.00 H new ATOM 0 HA ARG A 451 -3.361 -4.924 -9.335 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -1.805 -3.000 -7.609 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -1.732 -2.856 -9.353 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.151 -2.554 -9.485 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.324 -2.869 -7.770 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -4.368 -0.426 -8.390 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -3.175 -0.845 -7.176 1.00 15.00 H new ATOM 0 HE ARG A 451 -1.784 -1.008 -9.590 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -3.837 1.461 -8.115 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -2.841 2.801 -8.691 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -0.471 0.713 -10.269 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -0.939 2.378 -9.909 1.00 15.00 H new ATOM 343 N THR A 452 -0.192 -5.307 -8.469 1.00 15.00 N ATOM 344 CA THR A 452 1.048 -5.962 -8.839 1.00 15.00 C ATOM 345 C THR A 452 1.241 -7.238 -8.006 1.00 15.00 C ATOM 346 O THR A 452 2.229 -7.954 -8.164 1.00 15.00 O ATOM 347 CB THR A 452 2.243 -5.008 -8.657 1.00 15.00 C ATOM 348 OG1 THR A 452 1.874 -3.683 -9.079 1.00 15.00 O ATOM 349 CG2 THR A 452 3.443 -5.471 -9.469 1.00 15.00 C ATOM 0 H THR A 452 -0.159 -4.823 -7.572 1.00 15.00 H new ATOM 0 HA THR A 452 0.994 -6.238 -9.892 1.00 15.00 H new ATOM 0 HB THR A 452 2.515 -5.005 -7.601 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.636 -3.078 -8.960 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.272 -4.778 -9.321 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.740 -6.468 -9.143 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.178 -5.499 -10.526 1.00 15.00 H new ATOM 357 N LEU A 453 0.277 -7.506 -7.113 1.00 15.00 N ATOM 358 CA LEU A 453 0.285 -8.703 -6.262 1.00 15.00 C ATOM 359 C LEU A 453 1.489 -8.712 -5.325 1.00 15.00 C ATOM 360 O LEU A 453 1.975 -9.773 -4.927 1.00 15.00 O ATOM 361 CB LEU A 453 0.266 -9.985 -7.108 1.00 15.00 C ATOM 362 CG LEU A 453 -1.042 -10.269 -7.854 1.00 15.00 C ATOM 363 CD1 LEU A 453 -1.128 -9.467 -9.142 1.00 15.00 C ATOM 364 CD2 LEU A 453 -1.176 -11.752 -8.142 1.00 15.00 C ATOM 0 H LEU A 453 -0.529 -6.899 -6.961 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.621 -8.673 -5.656 1.00 15.00 H new ATOM 0 HB2 LEU A 453 1.074 -9.929 -7.837 1.00 15.00 H new ATOM 0 HB3 LEU A 453 0.483 -10.832 -6.457 1.00 15.00 H new ATOM 0 HG LEU A 453 -1.868 -9.961 -7.213 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.067 -9.691 -9.648 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.085 -8.403 -8.911 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -0.294 -9.732 -9.792 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -2.110 -11.937 -8.672 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -0.338 -12.080 -8.758 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -1.176 -12.306 -7.204 1.00 15.00 H new ATOM 376 N GLU A 454 1.920 -7.530 -4.916 1.00 15.00 N ATOM 377 CA GLU A 454 3.117 -7.395 -4.101 1.00 15.00 C ATOM 378 C GLU A 454 2.891 -6.438 -2.941 1.00 15.00 C ATOM 379 O GLU A 454 2.092 -5.504 -3.036 1.00 15.00 O ATOM 380 CB GLU A 454 4.288 -6.907 -4.954 1.00 15.00 C ATOM 381 CG GLU A 454 4.026 -5.586 -5.659 1.00 15.00 C ATOM 382 CD GLU A 454 5.256 -5.038 -6.351 1.00 15.00 C ATOM 383 OE1 GLU A 454 6.020 -5.830 -6.942 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 5.468 -3.806 -6.304 1.00 15.00 O ATOM 0 H GLU A 454 1.458 -6.648 -5.136 1.00 15.00 H new ATOM 0 HA GLU A 454 3.353 -8.378 -3.693 1.00 15.00 H new ATOM 0 HB2 GLU A 454 5.168 -6.801 -4.320 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.523 -7.666 -5.700 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.232 -5.722 -6.393 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.667 -4.856 -4.933 1.00 15.00 H new ATOM 391 N SER A 455 3.592 -6.681 -1.848 1.00 15.00 N ATOM 392 CA SER A 455 3.579 -5.778 -0.717 1.00 15.00 C ATOM 393 C SER A 455 4.755 -4.815 -0.800 1.00 15.00 C ATOM 394 O SER A 455 5.910 -5.209 -0.645 1.00 15.00 O ATOM 395 CB SER A 455 3.609 -6.568 0.593 1.00 15.00 C ATOM 396 OG SER A 455 4.526 -7.650 0.526 1.00 15.00 O ATOM 0 H SER A 455 4.181 -7.504 -1.722 1.00 15.00 H new ATOM 0 HA SER A 455 2.658 -5.195 -0.740 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.886 -5.905 1.413 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.611 -6.948 0.813 1.00 15.00 H new ATOM 0 HG SER A 455 5.370 -7.340 0.137 1.00 15.00 H new ATOM 402 N THR A 456 4.460 -3.555 -1.072 1.00 15.00 N ATOM 403 CA THR A 456 5.500 -2.558 -1.221 1.00 15.00 C ATOM 404 C THR A 456 5.609 -1.717 0.049 1.00 15.00 C ATOM 405 O THR A 456 4.604 -1.375 0.669 1.00 15.00 O ATOM 406 CB THR A 456 5.246 -1.658 -2.456 1.00 15.00 C ATOM 407 OG1 THR A 456 6.403 -0.857 -2.732 1.00 15.00 O ATOM 408 CG2 THR A 456 4.030 -0.758 -2.263 1.00 15.00 C ATOM 0 H THR A 456 3.511 -3.201 -1.193 1.00 15.00 H new ATOM 0 HA THR A 456 6.446 -3.075 -1.381 1.00 15.00 H new ATOM 0 HB THR A 456 5.045 -2.315 -3.302 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.232 -0.294 -3.515 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.887 -0.144 -3.152 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.145 -1.373 -2.101 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.188 -0.114 -1.398 1.00 15.00 H new ATOM 416 N PHE A 457 6.833 -1.412 0.450 1.00 15.00 N ATOM 417 CA PHE A 457 7.067 -0.647 1.669 1.00 15.00 C ATOM 418 C PHE A 457 7.111 0.844 1.366 1.00 15.00 C ATOM 419 O PHE A 457 7.306 1.668 2.259 1.00 15.00 O ATOM 420 CB PHE A 457 8.375 -1.082 2.333 1.00 15.00 C ATOM 421 CG PHE A 457 8.399 -2.531 2.723 1.00 15.00 C ATOM 422 CD1 PHE A 457 7.856 -2.944 3.928 1.00 15.00 C ATOM 423 CD2 PHE A 457 8.966 -3.479 1.887 1.00 15.00 C ATOM 424 CE1 PHE A 457 7.876 -4.276 4.292 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.988 -4.812 2.244 1.00 15.00 C ATOM 426 CZ PHE A 457 8.443 -5.211 3.448 1.00 15.00 C ATOM 0 H PHE A 457 7.681 -1.681 -0.049 1.00 15.00 H new ATOM 0 HA PHE A 457 6.242 -0.842 2.355 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.202 -0.884 1.651 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.542 -0.473 3.221 1.00 15.00 H new ATOM 0 HD1 PHE A 457 7.412 -2.216 4.591 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.396 -3.171 0.945 1.00 15.00 H new ATOM 0 HE1 PHE A 457 7.449 -4.586 5.234 1.00 15.00 H new ATOM 0 HE2 PHE A 457 9.431 -5.542 1.582 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.460 -6.253 3.730 1.00 15.00 H new ATOM 436 N GLU A 458 6.930 1.186 0.100 1.00 15.00 N ATOM 437 CA GLU A 458 6.924 2.575 -0.307 1.00 15.00 C ATOM 438 C GLU A 458 5.492 3.073 -0.413 1.00 15.00 C ATOM 439 O GLU A 458 4.631 2.399 -0.979 1.00 15.00 O ATOM 440 CB GLU A 458 7.656 2.749 -1.635 1.00 15.00 C ATOM 441 CG GLU A 458 7.918 4.203 -1.985 1.00 15.00 C ATOM 442 CD GLU A 458 8.556 4.956 -0.835 1.00 15.00 C ATOM 443 OE1 GLU A 458 9.795 4.907 -0.700 1.00 15.00 O ATOM 444 OE2 GLU A 458 7.820 5.584 -0.049 1.00 15.00 O1- ATOM 0 H GLU A 458 6.786 0.520 -0.659 1.00 15.00 H new ATOM 0 HA GLU A 458 7.447 3.166 0.445 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.605 2.215 -1.592 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.068 2.290 -2.430 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.569 4.254 -2.858 1.00 15.00 H new ATOM 0 HG3 GLU A 458 6.979 4.685 -2.258 1.00 15.00 H new ATOM 451 N LYS A 459 5.258 4.263 0.113 1.00 15.00 N ATOM 452 CA LYS A 459 3.914 4.807 0.221 1.00 15.00 C ATOM 453 C LYS A 459 3.421 5.336 -1.126 1.00 15.00 C ATOM 454 O LYS A 459 4.052 6.203 -1.731 1.00 15.00 O ATOM 455 CB LYS A 459 3.893 5.905 1.284 1.00 15.00 C ATOM 456 CG LYS A 459 4.326 5.395 2.649 1.00 15.00 C ATOM 457 CD LYS A 459 4.337 6.491 3.696 1.00 15.00 C ATOM 458 CE LYS A 459 4.790 5.956 5.045 1.00 15.00 C ATOM 459 NZ LYS A 459 6.212 5.509 5.029 1.00 15.00 N1+ ATOM 0 H LYS A 459 5.988 4.876 0.475 1.00 15.00 H new ATOM 0 HA LYS A 459 3.234 4.009 0.521 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.551 6.718 0.977 1.00 15.00 H new ATOM 0 HB3 LYS A 459 2.887 6.319 1.356 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.653 4.599 2.967 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.322 4.959 2.572 1.00 15.00 H new ATOM 0 HD2 LYS A 459 5.001 7.295 3.378 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.339 6.920 3.788 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.664 6.731 5.801 1.00 15.00 H new ATOM 0 HE3 LYS A 459 4.152 5.121 5.335 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 6.530 5.329 6.003 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 6.295 4.635 4.471 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 6.804 6.250 4.602 1.00 15.00 H new ATOM 473 N PRO A 460 2.289 4.795 -1.613 1.00 15.00 N ATOM 474 CA PRO A 460 1.675 5.209 -2.885 1.00 15.00 C ATOM 475 C PRO A 460 1.421 6.713 -2.967 1.00 15.00 C ATOM 476 O PRO A 460 1.132 7.367 -1.964 1.00 15.00 O ATOM 477 CB PRO A 460 0.347 4.453 -2.893 1.00 15.00 C ATOM 478 CG PRO A 460 0.595 3.255 -2.051 1.00 15.00 C ATOM 479 CD PRO A 460 1.524 3.710 -0.967 1.00 15.00 C ATOM 0 HA PRO A 460 2.325 4.990 -3.732 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -0.459 5.063 -2.487 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.056 4.173 -3.905 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.335 2.870 -1.634 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.040 2.450 -2.636 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.979 4.067 -0.093 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.175 2.904 -0.630 1.00 15.00 H new ATOM 487 N GLN A 461 1.493 7.245 -4.178 1.00 15.00 N ATOM 488 CA GLN A 461 1.294 8.666 -4.410 1.00 15.00 C ATOM 489 C GLN A 461 -0.175 8.953 -4.721 1.00 15.00 C ATOM 490 O GLN A 461 -0.623 10.098 -4.666 1.00 15.00 O ATOM 491 CB GLN A 461 2.193 9.133 -5.561 1.00 15.00 C ATOM 492 CG GLN A 461 2.130 10.626 -5.849 1.00 15.00 C ATOM 493 CD GLN A 461 2.542 11.476 -4.665 1.00 15.00 C ATOM 494 OE1 GLN A 461 3.720 11.766 -4.474 1.00 15.00 O ATOM 495 NE2 GLN A 461 1.571 11.893 -3.871 1.00 15.00 N ATOM 0 H GLN A 461 1.690 6.707 -5.022 1.00 15.00 H new ATOM 0 HA GLN A 461 1.564 9.217 -3.509 1.00 15.00 H new ATOM 0 HB2 GLN A 461 3.224 8.864 -5.331 1.00 15.00 H new ATOM 0 HB3 GLN A 461 1.916 8.590 -6.465 1.00 15.00 H new ATOM 0 HG2 GLN A 461 2.777 10.855 -6.696 1.00 15.00 H new ATOM 0 HG3 GLN A 461 1.114 10.891 -6.143 1.00 15.00 H new ATOM 0 HE21 GLN A 461 0.605 11.629 -4.065 1.00 15.00 H new ATOM 0 HE22 GLN A 461 1.788 12.478 -3.064 1.00 15.00 H new ATOM 504 N GLU A 462 -0.917 7.907 -5.063 1.00 15.00 N ATOM 505 CA GLU A 462 -2.336 8.052 -5.362 1.00 15.00 C ATOM 506 C GLU A 462 -3.195 7.854 -4.118 1.00 15.00 C ATOM 507 O GLU A 462 -4.343 8.293 -4.075 1.00 15.00 O ATOM 508 CB GLU A 462 -2.772 7.064 -6.447 1.00 15.00 C ATOM 509 CG GLU A 462 -2.431 5.618 -6.135 1.00 15.00 C ATOM 510 CD GLU A 462 -3.055 4.657 -7.121 1.00 15.00 C ATOM 511 OE1 GLU A 462 -2.447 4.406 -8.182 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 -4.159 4.151 -6.841 1.00 15.00 O ATOM 0 H GLU A 462 -0.562 6.954 -5.140 1.00 15.00 H new ATOM 0 HA GLU A 462 -2.482 9.069 -5.725 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -3.849 7.150 -6.591 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -2.301 7.343 -7.389 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -1.348 5.492 -6.144 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -2.772 5.375 -5.129 1.00 15.00 H new