USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 210 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 439 LYS NZ :NH3+ 178:sc= 0.267! (180deg=-0.367!) USER MOD Set 1.2: A 447 TYR OH : rot -130:sc= -1.23! USER MOD Single : A 436 THR OG1 : rot 94:sc= 0.293 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 180:sc= -0.686 USER MOD Single : A 444 LYS NZ :NH3+ 175:sc= -0.723! (180deg=-1.23!) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -4.94! C(o=-4.9!,f=-7.2!) USER MOD Single : A 450 ASN : amide:sc= -0.459 K(o=-0.46,f=-3.3!) USER MOD Single : A 452 THR OG1 : rot 180:sc= -0.77 USER MOD Single : A 455 SER OG : rot 27:sc= 0.985 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ -163:sc= -2.87! (180deg=-4.01!) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -1.480 5.273 -0.803 1.00 15.00 N ATOM 54 CA TRP A 435 -1.692 3.842 -0.629 1.00 15.00 C ATOM 55 C TRP A 435 -1.936 3.538 0.845 1.00 15.00 C ATOM 56 O TRP A 435 -1.420 4.238 1.720 1.00 15.00 O ATOM 57 CB TRP A 435 -0.463 3.083 -1.175 1.00 15.00 C ATOM 58 CG TRP A 435 -0.045 3.601 -2.525 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.843 4.608 -2.774 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.528 3.175 -3.807 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.914 4.854 -4.123 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.087 3.986 -4.777 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.425 2.196 -4.229 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.176 3.854 -6.137 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.689 2.064 -5.582 1.00 15.00 C ATOM 66 CH2 TRP A 435 -1.068 2.894 -6.521 1.00 15.00 C ATOM 0 HA TRP A 435 -2.571 3.514 -1.184 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.366 3.181 -0.475 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.694 2.020 -1.248 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.408 5.135 -2.019 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.491 5.569 -4.565 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.908 1.549 -3.511 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.309 4.489 -6.864 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -2.385 1.309 -5.917 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.298 2.773 -7.569 1.00 15.00 H new ATOM 77 N THR A 436 -2.710 2.499 1.132 1.00 15.00 N ATOM 78 CA THR A 436 -3.046 2.187 2.500 1.00 15.00 C ATOM 79 C THR A 436 -2.003 1.258 3.069 1.00 15.00 C ATOM 80 O THR A 436 -1.667 0.232 2.447 1.00 15.00 O ATOM 81 CB THR A 436 -4.439 1.522 2.595 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.447 2.461 2.204 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.735 1.001 3.998 1.00 15.00 C ATOM 0 H THR A 436 -3.110 1.868 0.437 1.00 15.00 H new ATOM 0 HA THR A 436 -3.073 3.116 3.070 1.00 15.00 H new ATOM 0 HB THR A 436 -4.442 0.665 1.921 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.651 2.345 1.252 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.724 0.543 4.015 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.986 0.259 4.276 1.00 15.00 H new ATOM 0 HG23 THR A 436 -4.706 1.828 4.707 1.00 15.00 H new ATOM 91 N GLU A 437 -1.559 1.597 4.282 1.00 15.00 N ATOM 92 CA GLU A 437 -0.481 0.890 4.939 1.00 15.00 C ATOM 93 C GLU A 437 -1.058 -0.240 5.726 1.00 15.00 C ATOM 94 O GLU A 437 -1.680 -0.063 6.777 1.00 15.00 O ATOM 95 CB GLU A 437 0.318 1.811 5.863 1.00 15.00 C ATOM 96 CG GLU A 437 1.486 2.488 5.178 1.00 15.00 C ATOM 97 CD GLU A 437 2.521 1.477 4.742 1.00 15.00 C ATOM 98 OE1 GLU A 437 2.297 0.794 3.732 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 3.548 1.317 5.440 1.00 15.00 O ATOM 0 H GLU A 437 -1.942 2.369 4.827 1.00 15.00 H new ATOM 0 HA GLU A 437 0.204 0.515 4.178 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.348 2.574 6.267 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.689 1.231 6.708 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.130 3.046 4.312 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.941 3.210 5.856 1.00 15.00 H new ATOM 106 N TYR A 438 -0.864 -1.405 5.171 1.00 15.00 N ATOM 107 CA TYR A 438 -1.609 -2.556 5.559 1.00 15.00 C ATOM 108 C TYR A 438 -0.613 -3.661 5.842 1.00 15.00 C ATOM 109 O TYR A 438 -0.197 -4.394 4.947 1.00 15.00 O ATOM 110 CB TYR A 438 -2.524 -2.843 4.374 1.00 15.00 C ATOM 111 CG TYR A 438 -3.853 -3.471 4.664 1.00 15.00 C ATOM 112 CD1 TYR A 438 -4.088 -4.329 5.730 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.903 -3.163 3.820 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.351 -4.855 5.935 1.00 15.00 C ATOM 115 CE2 TYR A 438 -6.155 -3.667 4.018 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.384 -4.516 5.080 1.00 15.00 C ATOM 117 OH TYR A 438 -7.642 -5.031 5.290 1.00 15.00 O ATOM 0 H TYR A 438 -0.180 -1.576 4.434 1.00 15.00 H new ATOM 0 HA TYR A 438 -2.214 -2.441 6.458 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.703 -1.903 3.851 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.987 -3.494 3.684 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.282 -4.587 6.401 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.728 -2.506 2.981 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.530 -5.528 6.760 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.960 -3.403 3.348 1.00 15.00 H new ATOM 0 HH TYR A 438 -8.253 -4.694 4.602 1.00 15.00 H new ATOM 127 N LYS A 439 -0.178 -3.722 7.088 1.00 15.00 N ATOM 128 CA LYS A 439 0.938 -4.569 7.457 1.00 15.00 C ATOM 129 C LYS A 439 0.664 -5.279 8.785 1.00 15.00 C ATOM 130 O LYS A 439 0.237 -4.643 9.746 1.00 15.00 O ATOM 131 CB LYS A 439 2.224 -3.736 7.568 1.00 15.00 C ATOM 132 CG LYS A 439 2.745 -3.226 6.229 1.00 15.00 C ATOM 133 CD LYS A 439 4.106 -2.562 6.374 1.00 15.00 C ATOM 134 CE LYS A 439 4.716 -2.217 5.024 1.00 15.00 C ATOM 135 NZ LYS A 439 3.944 -1.175 4.312 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.582 -3.194 7.861 1.00 15.00 H new ATOM 0 HA LYS A 439 1.065 -5.322 6.679 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.039 -2.885 8.223 1.00 15.00 H new ATOM 0 HB3 LYS A 439 2.997 -4.341 8.042 1.00 15.00 H new ATOM 0 HG2 LYS A 439 2.817 -4.056 5.526 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.035 -2.514 5.809 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.006 -1.655 6.969 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.778 -3.227 6.917 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.741 -1.874 5.167 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.764 -3.115 4.409 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 4.415 -0.948 3.413 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.983 -1.524 4.121 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 3.891 -0.319 4.901 1.00 15.00 H new ATOM 149 N THR A 440 0.913 -6.585 8.852 1.00 15.00 N ATOM 150 CA THR A 440 0.714 -7.334 10.083 1.00 15.00 C ATOM 151 C THR A 440 1.982 -8.099 10.437 1.00 15.00 C ATOM 152 O THR A 440 2.763 -8.457 9.548 1.00 15.00 O ATOM 153 CB THR A 440 -0.464 -8.329 9.984 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.294 -9.178 8.846 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.802 -7.607 9.882 1.00 15.00 C ATOM 0 H THR A 440 1.252 -7.142 8.068 1.00 15.00 H new ATOM 0 HA THR A 440 0.476 -6.609 10.861 1.00 15.00 H new ATOM 0 HB THR A 440 -0.468 -8.927 10.895 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.044 -9.807 8.792 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.606 -8.339 9.814 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.949 -6.987 10.766 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.809 -6.977 8.992 1.00 15.00 H new ATOM 163 N ALA A 441 2.207 -8.313 11.732 1.00 15.00 N ATOM 164 CA ALA A 441 3.329 -9.124 12.203 1.00 15.00 C ATOM 165 C ALA A 441 3.209 -10.562 11.695 1.00 15.00 C ATOM 166 O ALA A 441 4.162 -11.338 11.749 1.00 15.00 O ATOM 167 CB ALA A 441 3.398 -9.101 13.724 1.00 15.00 C ATOM 0 H ALA A 441 1.624 -7.934 12.478 1.00 15.00 H new ATOM 0 HA ALA A 441 4.250 -8.698 11.806 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.238 -9.709 14.059 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.533 -8.075 14.067 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.472 -9.502 14.136 1.00 15.00 H new ATOM 173 N ASP A 442 2.023 -10.898 11.196 1.00 15.00 N ATOM 174 CA ASP A 442 1.762 -12.199 10.587 1.00 15.00 C ATOM 175 C ASP A 442 2.399 -12.291 9.192 1.00 15.00 C ATOM 176 O ASP A 442 2.292 -13.309 8.508 1.00 15.00 O ATOM 177 CB ASP A 442 0.246 -12.419 10.500 1.00 15.00 C ATOM 178 CG ASP A 442 -0.130 -13.813 10.041 1.00 15.00 C ATOM 179 OD1 ASP A 442 0.096 -14.774 10.803 1.00 15.00 O ATOM 180 OD2 ASP A 442 -0.677 -13.951 8.927 1.00 15.00 O1- ATOM 0 H ASP A 442 1.215 -10.276 11.202 1.00 15.00 H new ATOM 0 HA ASP A 442 2.208 -12.977 11.206 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.198 -12.233 11.478 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.182 -11.689 9.812 1.00 15.00 H new ATOM 185 N GLY A 443 3.078 -11.224 8.786 1.00 15.00 N ATOM 186 CA GLY A 443 3.738 -11.209 7.496 1.00 15.00 C ATOM 187 C GLY A 443 2.841 -10.682 6.397 1.00 15.00 C ATOM 188 O GLY A 443 2.403 -11.432 5.526 1.00 15.00 O ATOM 0 H GLY A 443 3.183 -10.367 9.330 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.635 -10.593 7.557 1.00 15.00 H new ATOM 0 HA3 GLY A 443 4.062 -12.219 7.244 1.00 15.00 H new ATOM 192 N LYS A 444 2.564 -9.389 6.447 1.00 15.00 N ATOM 193 CA LYS A 444 1.705 -8.742 5.464 1.00 15.00 C ATOM 194 C LYS A 444 2.289 -7.395 5.065 1.00 15.00 C ATOM 195 O LYS A 444 2.376 -6.489 5.890 1.00 15.00 O ATOM 196 CB LYS A 444 0.296 -8.553 6.043 1.00 15.00 C ATOM 197 CG LYS A 444 -0.694 -7.864 5.112 1.00 15.00 C ATOM 198 CD LYS A 444 -2.041 -7.651 5.796 1.00 15.00 C ATOM 199 CE LYS A 444 -1.964 -6.662 6.923 1.00 15.00 C ATOM 200 NZ LYS A 444 -3.283 -6.505 7.592 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.925 -8.760 7.165 1.00 15.00 H new ATOM 0 HA LYS A 444 1.643 -9.375 4.579 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.103 -9.530 6.315 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.372 -7.973 6.962 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.289 -6.903 4.794 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -0.831 -8.466 4.213 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.767 -7.303 5.061 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -2.406 -8.605 6.178 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -1.222 -6.992 7.650 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -1.630 -5.697 6.541 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.181 -5.881 8.418 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -3.963 -6.088 6.925 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -3.628 -7.436 7.901 1.00 15.00 H new ATOM 214 N THR A 445 2.721 -7.285 3.817 1.00 15.00 N ATOM 215 CA THR A 445 3.187 -6.019 3.267 1.00 15.00 C ATOM 216 C THR A 445 2.276 -5.592 2.123 1.00 15.00 C ATOM 217 O THR A 445 2.502 -5.949 0.971 1.00 15.00 O ATOM 218 CB THR A 445 4.637 -6.124 2.752 1.00 15.00 C ATOM 219 OG1 THR A 445 5.467 -6.710 3.766 1.00 15.00 O ATOM 220 CG2 THR A 445 5.185 -4.755 2.360 1.00 15.00 C ATOM 0 H THR A 445 2.759 -8.065 3.160 1.00 15.00 H new ATOM 0 HA THR A 445 3.162 -5.277 4.066 1.00 15.00 H new ATOM 0 HB THR A 445 4.640 -6.756 1.864 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.387 -6.778 3.437 1.00 15.00 H new ATOM 0 HG21 THR A 445 6.209 -4.862 2.001 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.566 -4.328 1.571 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.172 -4.096 3.228 1.00 15.00 H new ATOM 228 N LEU A 446 1.236 -4.843 2.450 1.00 15.00 N ATOM 229 CA LEU A 446 0.191 -4.541 1.490 1.00 15.00 C ATOM 230 C LEU A 446 -0.067 -3.050 1.381 1.00 15.00 C ATOM 231 O LEU A 446 -0.205 -2.355 2.386 1.00 15.00 O ATOM 232 CB LEU A 446 -1.071 -5.299 1.910 1.00 15.00 C ATOM 233 CG LEU A 446 -2.415 -4.814 1.354 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.423 -4.702 -0.157 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.568 -5.679 1.848 1.00 15.00 C ATOM 0 H LEU A 446 1.094 -4.434 3.373 1.00 15.00 H new ATOM 0 HA LEU A 446 0.506 -4.862 0.497 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -0.946 -6.343 1.621 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.130 -5.274 2.998 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.558 -3.805 1.741 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.401 -4.354 -0.491 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.658 -3.993 -0.473 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.216 -5.678 -0.595 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.505 -5.307 1.434 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.414 -6.709 1.527 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.611 -5.641 2.936 1.00 15.00 H new ATOM 247 N TYR A 447 -0.107 -2.575 0.146 1.00 15.00 N ATOM 248 CA TYR A 447 -0.520 -1.219 -0.143 1.00 15.00 C ATOM 249 C TYR A 447 -1.825 -1.246 -0.935 1.00 15.00 C ATOM 250 O TYR A 447 -1.821 -1.343 -2.161 1.00 15.00 O ATOM 251 CB TYR A 447 0.575 -0.474 -0.923 1.00 15.00 C ATOM 252 CG TYR A 447 1.838 -0.244 -0.119 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.655 -1.304 0.271 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.196 1.035 0.278 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.788 -1.087 1.029 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.325 1.253 1.042 1.00 15.00 C ATOM 257 CZ TYR A 447 4.115 0.191 1.413 1.00 15.00 C ATOM 258 OH TYR A 447 5.223 0.407 2.197 1.00 15.00 O ATOM 0 H TYR A 447 0.146 -3.120 -0.679 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.682 -0.686 0.794 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.823 -1.043 -1.819 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.184 0.488 -1.254 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.398 -2.310 -0.024 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.582 1.874 -0.015 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.414 -1.918 1.319 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.587 2.255 1.347 1.00 15.00 H new ATOM 0 HH TYR A 447 4.978 0.969 2.961 1.00 15.00 H new ATOM 268 N TYR A 448 -2.941 -1.233 -0.214 1.00 15.00 N ATOM 269 CA TYR A 448 -4.271 -1.219 -0.848 1.00 15.00 C ATOM 270 C TYR A 448 -4.743 0.213 -1.084 1.00 15.00 C ATOM 271 O TYR A 448 -4.852 0.994 -0.147 1.00 15.00 O ATOM 272 CB TYR A 448 -5.274 -1.993 0.028 1.00 15.00 C ATOM 273 CG TYR A 448 -6.745 -1.761 -0.296 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.341 -2.277 -1.451 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.548 -1.035 0.578 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.690 -2.069 -1.715 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.888 -0.824 0.317 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.453 -1.343 -0.826 1.00 15.00 C ATOM 279 OH TYR A 448 -10.790 -1.137 -1.083 1.00 15.00 O ATOM 0 H TYR A 448 -2.960 -1.232 0.806 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.205 -1.709 -1.819 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.063 -3.058 -0.064 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.103 -1.723 1.070 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.744 -2.846 -2.149 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.115 -0.628 1.480 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.137 -2.474 -2.611 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.491 -0.253 1.008 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.185 -0.608 -0.359 1.00 15.00 H new ATOM 289 N ASN A 449 -5.013 0.571 -2.332 1.00 15.00 N ATOM 290 CA ASN A 449 -5.413 1.939 -2.639 1.00 15.00 C ATOM 291 C ASN A 449 -6.552 1.985 -3.650 1.00 15.00 C ATOM 292 O ASN A 449 -6.647 1.138 -4.539 1.00 15.00 O ATOM 293 CB ASN A 449 -4.201 2.735 -3.112 1.00 15.00 C ATOM 294 CG ASN A 449 -4.496 4.196 -3.378 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.381 4.781 -2.761 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.678 4.825 -4.210 1.00 15.00 N ATOM 0 H ASN A 449 -4.964 -0.054 -3.137 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.796 2.400 -1.729 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.415 2.664 -2.360 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.813 2.281 -4.023 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.772 5.830 -4.355 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.954 4.304 -4.705 1.00 15.00 H new ATOM 303 N ASN A 450 -7.366 3.028 -3.537 1.00 15.00 N ATOM 304 CA ASN A 450 -8.665 3.103 -4.193 1.00 15.00 C ATOM 305 C ASN A 450 -8.529 3.685 -5.585 1.00 15.00 C ATOM 306 O ASN A 450 -9.520 3.908 -6.278 1.00 15.00 O ATOM 307 CB ASN A 450 -9.639 3.930 -3.338 1.00 15.00 C ATOM 308 CG ASN A 450 -9.100 5.303 -2.967 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.387 5.941 -3.740 1.00 15.00 O ATOM 310 ND2 ASN A 450 -9.422 5.759 -1.764 1.00 15.00 N ATOM 0 H ASN A 450 -7.140 3.853 -2.982 1.00 15.00 H new ATOM 0 HA ASN A 450 -9.068 2.095 -4.294 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.576 4.050 -3.882 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.868 3.379 -2.426 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.076 6.667 -1.453 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -10.016 5.202 -1.150 1.00 15.00 H new ATOM 317 N ARG A 451 -7.280 3.936 -5.962 1.00 15.00 N ATOM 318 CA ARG A 451 -6.917 4.292 -7.339 1.00 15.00 C ATOM 319 C ARG A 451 -7.735 3.497 -8.352 1.00 15.00 C ATOM 320 O ARG A 451 -8.647 4.020 -8.993 1.00 15.00 O ATOM 321 CB ARG A 451 -5.454 4.035 -7.550 1.00 15.00 C ATOM 322 CG ARG A 451 -4.618 5.167 -6.988 1.00 15.00 C ATOM 323 CD ARG A 451 -3.311 5.387 -7.726 1.00 15.00 C ATOM 324 NE ARG A 451 -2.641 6.584 -7.219 1.00 15.00 N ATOM 325 CZ ARG A 451 -1.356 6.876 -7.400 1.00 15.00 C ATOM 326 NH1 ARG A 451 -0.591 6.122 -8.176 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -0.846 7.950 -6.817 1.00 15.00 N ATOM 0 H ARG A 451 -6.485 3.900 -5.324 1.00 15.00 H new ATOM 0 HA ARG A 451 -7.134 5.350 -7.490 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.173 3.097 -7.070 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.251 3.922 -8.615 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.201 6.087 -7.019 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.402 4.961 -5.940 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.664 4.519 -7.602 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -3.501 5.492 -8.794 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.203 7.247 -6.685 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.986 5.306 -8.643 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.393 6.358 -8.306 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.437 8.544 -6.236 1.00 15.00 H new ATOM 0 HH22 ARG A 451 0.138 8.183 -6.949 1.00 15.00 H new ATOM 341 N THR A 452 -7.396 2.230 -8.467 1.00 15.00 N ATOM 342 CA THR A 452 -8.147 1.277 -9.264 1.00 15.00 C ATOM 343 C THR A 452 -8.637 0.153 -8.354 1.00 15.00 C ATOM 344 O THR A 452 -9.309 -0.785 -8.790 1.00 15.00 O ATOM 345 CB THR A 452 -7.263 0.703 -10.385 1.00 15.00 C ATOM 346 OG1 THR A 452 -6.072 0.140 -9.818 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.880 1.791 -11.374 1.00 15.00 C ATOM 0 H THR A 452 -6.581 1.826 -8.005 1.00 15.00 H new ATOM 0 HA THR A 452 -8.999 1.777 -9.724 1.00 15.00 H new ATOM 0 HB THR A 452 -7.826 -0.069 -10.909 1.00 15.00 H new ATOM 0 HG1 THR A 452 -5.511 -0.227 -10.533 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.255 1.365 -12.159 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.782 2.214 -11.817 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.328 2.576 -10.856 1.00 15.00 H new ATOM 355 N LEU A 453 -8.283 0.303 -7.076 1.00 15.00 N ATOM 356 CA LEU A 453 -8.308 -0.773 -6.090 1.00 15.00 C ATOM 357 C LEU A 453 -7.204 -1.761 -6.394 1.00 15.00 C ATOM 358 O LEU A 453 -7.421 -2.972 -6.477 1.00 15.00 O ATOM 359 CB LEU A 453 -9.656 -1.494 -5.969 1.00 15.00 C ATOM 360 CG LEU A 453 -10.720 -0.776 -5.138 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.630 -1.803 -4.488 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.091 0.121 -4.084 1.00 15.00 C ATOM 0 H LEU A 453 -7.965 1.193 -6.693 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.147 -0.303 -5.120 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -10.052 -1.655 -6.972 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.483 -2.478 -5.532 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.305 -0.138 -5.801 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.389 -1.293 -3.895 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -12.114 -2.401 -5.260 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -11.041 -2.453 -3.841 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -10.876 0.616 -3.512 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.477 -0.481 -3.413 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.468 0.872 -4.570 1.00 15.00 H new ATOM 374 N GLU A 454 -6.009 -1.226 -6.557 1.00 15.00 N ATOM 375 CA GLU A 454 -4.852 -2.047 -6.801 1.00 15.00 C ATOM 376 C GLU A 454 -4.102 -2.220 -5.498 1.00 15.00 C ATOM 377 O GLU A 454 -3.661 -1.243 -4.887 1.00 15.00 O ATOM 378 CB GLU A 454 -3.943 -1.425 -7.866 1.00 15.00 C ATOM 379 CG GLU A 454 -2.825 -2.355 -8.318 1.00 15.00 C ATOM 380 CD GLU A 454 -1.941 -1.747 -9.386 1.00 15.00 C ATOM 381 OE1 GLU A 454 -2.444 -1.464 -10.496 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -0.734 -1.559 -9.127 1.00 15.00 O ATOM 0 H GLU A 454 -5.820 -0.224 -6.524 1.00 15.00 H new ATOM 0 HA GLU A 454 -5.173 -3.018 -7.179 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.546 -1.145 -8.730 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.506 -0.508 -7.471 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.213 -2.622 -7.457 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -3.261 -3.279 -8.698 1.00 15.00 H new ATOM 389 N SER A 455 -4.021 -3.449 -5.043 1.00 15.00 N ATOM 390 CA SER A 455 -3.265 -3.758 -3.860 1.00 15.00 C ATOM 391 C SER A 455 -1.850 -4.147 -4.268 1.00 15.00 C ATOM 392 O SER A 455 -1.638 -5.177 -4.909 1.00 15.00 O ATOM 393 CB SER A 455 -3.960 -4.874 -3.071 1.00 15.00 C ATOM 394 OG SER A 455 -3.990 -6.089 -3.807 1.00 15.00 O ATOM 0 H SER A 455 -4.473 -4.252 -5.480 1.00 15.00 H new ATOM 0 HA SER A 455 -3.208 -2.887 -3.207 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.440 -5.032 -2.126 1.00 15.00 H new ATOM 0 HB3 SER A 455 -4.978 -4.570 -2.827 1.00 15.00 H new ATOM 0 HG SER A 455 -3.233 -6.114 -4.429 1.00 15.00 H new ATOM 400 N THR A 456 -0.900 -3.285 -3.951 1.00 15.00 N ATOM 401 CA THR A 456 0.485 -3.503 -4.323 1.00 15.00 C ATOM 402 C THR A 456 1.237 -4.212 -3.196 1.00 15.00 C ATOM 403 O THR A 456 1.117 -3.836 -2.029 1.00 15.00 O ATOM 404 CB THR A 456 1.168 -2.162 -4.644 1.00 15.00 C ATOM 405 OG1 THR A 456 0.196 -1.232 -5.142 1.00 15.00 O ATOM 406 CG2 THR A 456 2.252 -2.348 -5.692 1.00 15.00 C ATOM 0 H THR A 456 -1.065 -2.422 -3.433 1.00 15.00 H new ATOM 0 HA THR A 456 0.507 -4.135 -5.211 1.00 15.00 H new ATOM 0 HB THR A 456 1.619 -1.780 -3.728 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.633 -0.379 -5.344 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.722 -1.388 -5.904 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.003 -3.045 -5.319 1.00 15.00 H new ATOM 0 HG23 THR A 456 1.810 -2.745 -6.606 1.00 15.00 H new ATOM 414 N TRP A 457 1.988 -5.247 -3.544 1.00 15.00 N ATOM 415 CA TRP A 457 2.718 -6.036 -2.556 1.00 15.00 C ATOM 416 C TRP A 457 4.214 -5.926 -2.824 1.00 15.00 C ATOM 417 O TRP A 457 5.045 -6.525 -2.141 1.00 15.00 O ATOM 418 CB TRP A 457 2.192 -7.483 -2.563 1.00 15.00 C ATOM 419 CG TRP A 457 0.730 -7.490 -2.229 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.290 -7.143 -3.066 1.00 15.00 C ATOM 421 CD2 TRP A 457 0.121 -7.799 -0.968 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.483 -7.166 -2.396 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.262 -7.569 -1.110 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.598 -8.235 0.270 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.158 -7.740 -0.060 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.306 -8.423 1.301 1.00 15.00 C ATOM 427 CH2 TRP A 457 -1.664 -8.163 1.134 1.00 15.00 C ATOM 0 H TRP A 457 2.109 -5.563 -4.506 1.00 15.00 H new ATOM 0 HA TRP A 457 2.553 -5.652 -1.549 1.00 15.00 H new ATOM 0 HB2 TRP A 457 2.354 -7.934 -3.542 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.743 -8.084 -1.840 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.173 -6.887 -4.109 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.390 -6.922 -2.793 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.651 -8.422 0.420 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.212 -7.543 -0.189 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 0.050 -8.779 2.256 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.337 -8.300 1.968 1.00 15.00 H new ATOM 438 N GLU A 458 4.526 -5.128 -3.835 1.00 15.00 N ATOM 439 CA GLU A 458 5.877 -4.661 -4.100 1.00 15.00 C ATOM 440 C GLU A 458 5.876 -3.140 -4.031 1.00 15.00 C ATOM 441 O GLU A 458 5.087 -2.495 -4.714 1.00 15.00 O ATOM 442 CB GLU A 458 6.347 -5.134 -5.474 1.00 15.00 C ATOM 443 CG GLU A 458 6.955 -6.520 -5.449 1.00 15.00 C ATOM 444 CD GLU A 458 8.375 -6.505 -4.928 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.567 -6.614 -3.703 1.00 15.00 O1- ATOM 446 OE2 GLU A 458 9.309 -6.375 -5.748 1.00 15.00 O ATOM 0 H GLU A 458 3.837 -4.782 -4.503 1.00 15.00 H new ATOM 0 HA GLU A 458 6.564 -5.067 -3.358 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.502 -5.127 -6.163 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.081 -4.429 -5.863 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.346 -7.172 -4.823 1.00 15.00 H new ATOM 0 HG3 GLU A 458 6.942 -6.940 -6.455 1.00 15.00 H new ATOM 453 N LYS A 459 6.741 -2.572 -3.205 1.00 15.00 N ATOM 454 CA LYS A 459 6.695 -1.138 -2.931 1.00 15.00 C ATOM 455 C LYS A 459 6.923 -0.275 -4.166 1.00 15.00 C ATOM 456 O LYS A 459 7.907 -0.446 -4.888 1.00 15.00 O ATOM 457 CB LYS A 459 7.710 -0.747 -1.866 1.00 15.00 C ATOM 458 CG LYS A 459 7.209 -0.991 -0.460 1.00 15.00 C ATOM 459 CD LYS A 459 7.977 -0.181 0.572 1.00 15.00 C ATOM 460 CE LYS A 459 7.579 1.302 0.583 1.00 15.00 C ATOM 461 NZ LYS A 459 7.873 2.020 -0.692 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.480 -3.075 -2.714 1.00 15.00 H new ATOM 0 HA LYS A 459 5.682 -0.949 -2.575 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.629 -1.312 -2.022 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.961 0.308 -1.979 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.150 -0.737 -0.404 1.00 15.00 H new ATOM 0 HG3 LYS A 459 7.295 -2.052 -0.224 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.805 -0.606 1.561 1.00 15.00 H new ATOM 0 HD3 LYS A 459 9.045 -0.264 0.371 1.00 15.00 H new ATOM 0 HE2 LYS A 459 6.512 1.380 0.794 1.00 15.00 H new ATOM 0 HE3 LYS A 459 8.102 1.802 1.398 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 7.853 3.046 -0.525 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 8.814 1.744 -1.037 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 7.157 1.771 -1.404 1.00 15.00 H new ATOM 475 N PRO A 460 6.013 0.685 -4.403 1.00 15.00 N ATOM 476 CA PRO A 460 6.201 1.728 -5.399 1.00 15.00 C ATOM 477 C PRO A 460 6.985 2.892 -4.799 1.00 15.00 C ATOM 478 O PRO A 460 7.395 2.829 -3.634 1.00 15.00 O ATOM 479 CB PRO A 460 4.768 2.168 -5.747 1.00 15.00 C ATOM 480 CG PRO A 460 3.857 1.439 -4.802 1.00 15.00 C ATOM 481 CD PRO A 460 4.723 0.839 -3.727 1.00 15.00 C ATOM 0 HA PRO A 460 6.761 1.389 -6.271 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.656 3.247 -5.639 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.528 1.925 -6.782 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.124 2.121 -4.370 1.00 15.00 H new ATOM 0 HG3 PRO A 460 3.300 0.662 -5.326 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.797 1.490 -2.856 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.332 -0.117 -3.378 1.00 15.00 H new