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= -2.47! C(o=-0.47!,f=-8.9!) USER MOD Set 1.2: A 452 THR OG1 : rot 148:sc= 2 USER MOD Single : A 436 THR OG1 : rot -75:sc= 0.045 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -173:sc= 0.494 (180deg=0.287) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.527 K(o=-0.53,f=-5.2!) USER MOD Single : A 455 SER OG : rot 46:sc= 0.209 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.0136 USER MOD Single : A 459 LYS NZ :NH3+ -137:sc= -1.15 (180deg=-3.61!) USER MOD Single : A 461 GLN : amide:sc= -0.934 K(o=-0.93,f=-0.094) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -3.609 0.979 -3.275 1.00 15.00 N ATOM 54 CA TRP A 435 -2.546 0.705 -2.324 1.00 15.00 C ATOM 55 C TRP A 435 -3.140 0.601 -0.924 1.00 15.00 C ATOM 56 O TRP A 435 -3.588 1.599 -0.360 1.00 15.00 O ATOM 57 CB TRP A 435 -1.481 1.815 -2.356 1.00 15.00 C ATOM 58 CG TRP A 435 -1.078 2.229 -3.745 1.00 15.00 C ATOM 59 CD1 TRP A 435 -1.534 3.313 -4.435 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.155 1.565 -4.613 1.00 15.00 C ATOM 61 NE1 TRP A 435 -0.949 3.366 -5.675 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.103 2.303 -5.810 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.631 0.420 -4.498 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.700 1.931 -6.881 1.00 15.00 C ATOM 65 CZ3 TRP A 435 1.427 0.049 -5.568 1.00 15.00 C ATOM 66 CH2 TRP A 435 1.454 0.801 -6.746 1.00 15.00 C ATOM 0 HA TRP A 435 -2.066 -0.235 -2.595 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.862 2.686 -1.823 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.597 1.473 -1.818 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.252 4.027 -4.060 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -1.119 4.083 -6.381 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.619 -0.167 -3.591 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.727 2.515 -7.789 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 2.039 -0.838 -5.491 1.00 15.00 H new ATOM 0 HH2 TRP A 435 2.083 0.482 -7.564 1.00 15.00 H new ATOM 77 N THR A 436 -3.175 -0.607 -0.381 1.00 15.00 N ATOM 78 CA THR A 436 -3.734 -0.814 0.947 1.00 15.00 C ATOM 79 C THR A 436 -2.649 -0.680 2.006 1.00 15.00 C ATOM 80 O THR A 436 -1.567 -1.251 1.877 1.00 15.00 O ATOM 81 CB THR A 436 -4.429 -2.187 1.073 1.00 15.00 C ATOM 82 OG1 THR A 436 -3.526 -3.238 0.716 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.667 -2.256 0.190 1.00 15.00 C ATOM 0 H THR A 436 -2.826 -1.452 -0.834 1.00 15.00 H new ATOM 0 HA THR A 436 -4.489 -0.044 1.105 1.00 15.00 H new ATOM 0 HB THR A 436 -4.734 -2.312 2.112 1.00 15.00 H new ATOM 0 HG1 THR A 436 -3.418 -3.259 -0.258 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.137 -3.234 0.298 1.00 15.00 H new ATOM 0 HG22 THR A 436 -6.371 -1.480 0.489 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.381 -2.104 -0.851 1.00 15.00 H new ATOM 91 N GLU A 437 -2.938 0.085 3.046 1.00 15.00 N ATOM 92 CA GLU A 437 -1.954 0.370 4.076 1.00 15.00 C ATOM 93 C GLU A 437 -2.087 -0.618 5.228 1.00 15.00 C ATOM 94 O GLU A 437 -3.061 -0.589 5.981 1.00 15.00 O ATOM 95 CB GLU A 437 -2.121 1.820 4.557 1.00 15.00 C ATOM 96 CG GLU A 437 -1.039 2.309 5.513 1.00 15.00 C ATOM 97 CD GLU A 437 -1.306 1.936 6.957 1.00 15.00 C ATOM 98 OE1 GLU A 437 -2.138 2.606 7.605 1.00 15.00 O ATOM 99 OE2 GLU A 437 -0.685 0.983 7.455 1.00 15.00 O1- ATOM 0 H GLU A 437 -3.848 0.520 3.199 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.952 0.257 3.663 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.140 2.476 3.687 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.089 1.915 5.048 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.079 1.893 5.208 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -0.956 3.393 5.434 1.00 15.00 H new ATOM 106 N TYR A 438 -1.118 -1.516 5.331 1.00 15.00 N ATOM 107 CA TYR A 438 -1.061 -2.462 6.433 1.00 15.00 C ATOM 108 C TYR A 438 0.300 -2.380 7.111 1.00 15.00 C ATOM 109 O TYR A 438 1.334 -2.616 6.486 1.00 15.00 O ATOM 110 CB TYR A 438 -1.333 -3.886 5.944 1.00 15.00 C ATOM 111 CG TYR A 438 -2.756 -4.105 5.477 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.802 -4.151 6.390 1.00 15.00 C ATOM 113 CD2 TYR A 438 -3.055 -4.259 4.128 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.104 -4.346 5.975 1.00 15.00 C ATOM 115 CE2 TYR A 438 -4.357 -4.454 3.706 1.00 15.00 C ATOM 116 CZ TYR A 438 -5.378 -4.496 4.633 1.00 15.00 C ATOM 117 OH TYR A 438 -6.677 -4.688 4.218 1.00 15.00 O ATOM 0 H TYR A 438 -0.356 -1.608 4.659 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.835 -2.204 7.156 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -0.651 -4.116 5.125 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.112 -4.586 6.750 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.593 -4.032 7.443 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -2.259 -4.226 3.399 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.905 -4.381 6.699 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -4.574 -4.573 2.655 1.00 15.00 H new ATOM 0 HH TYR A 438 -6.699 -4.775 3.242 1.00 15.00 H new ATOM 127 N LYS A 439 0.299 -2.039 8.387 1.00 15.00 N ATOM 128 CA LYS A 439 1.538 -1.828 9.115 1.00 15.00 C ATOM 129 C LYS A 439 1.668 -2.789 10.285 1.00 15.00 C ATOM 130 O LYS A 439 0.745 -2.947 11.085 1.00 15.00 O ATOM 131 CB LYS A 439 1.619 -0.376 9.599 1.00 15.00 C ATOM 132 CG LYS A 439 0.389 0.078 10.364 1.00 15.00 C ATOM 133 CD LYS A 439 0.393 1.578 10.595 1.00 15.00 C ATOM 134 CE LYS A 439 -0.948 2.053 11.131 1.00 15.00 C ATOM 135 NZ LYS A 439 -2.066 1.730 10.202 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.546 -1.902 8.941 1.00 15.00 H new ATOM 0 HA LYS A 439 2.368 -2.025 8.436 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.496 -0.263 10.237 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.764 0.278 8.739 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.507 -0.203 9.811 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.346 -0.438 11.323 1.00 15.00 H new ATOM 0 HD2 LYS A 439 1.183 1.838 11.300 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.617 2.092 9.661 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.136 1.590 12.100 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -0.912 3.130 11.295 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -2.942 2.173 10.546 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.844 2.092 9.253 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.194 0.699 10.158 1.00 15.00 H new ATOM 149 N THR A 440 2.824 -3.425 10.376 1.00 15.00 N ATOM 150 CA THR A 440 3.127 -4.295 11.494 1.00 15.00 C ATOM 151 C THR A 440 4.010 -3.558 12.495 1.00 15.00 C ATOM 152 O THR A 440 4.821 -2.706 12.110 1.00 15.00 O ATOM 153 CB THR A 440 3.820 -5.600 11.036 1.00 15.00 C ATOM 154 OG1 THR A 440 4.099 -6.436 12.169 1.00 15.00 O ATOM 155 CG2 THR A 440 5.112 -5.306 10.283 1.00 15.00 C ATOM 0 H THR A 440 3.570 -3.353 9.684 1.00 15.00 H new ATOM 0 HA THR A 440 2.185 -4.572 11.968 1.00 15.00 H new ATOM 0 HB THR A 440 3.141 -6.119 10.360 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.536 -7.260 11.868 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.575 -6.243 9.975 1.00 15.00 H new ATOM 0 HG22 THR A 440 4.891 -4.704 9.402 1.00 15.00 H new ATOM 0 HG23 THR A 440 5.796 -4.760 10.933 1.00 15.00 H new ATOM 163 N ALA A 441 3.862 -3.906 13.773 1.00 15.00 N ATOM 164 CA ALA A 441 4.563 -3.229 14.865 1.00 15.00 C ATOM 165 C ALA A 441 6.068 -3.495 14.846 1.00 15.00 C ATOM 166 O ALA A 441 6.785 -3.131 15.777 1.00 15.00 O ATOM 167 CB ALA A 441 3.973 -3.652 16.201 1.00 15.00 C ATOM 0 H ALA A 441 3.253 -4.664 14.081 1.00 15.00 H new ATOM 0 HA ALA A 441 4.425 -2.157 14.724 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.500 -3.144 17.009 1.00 15.00 H new ATOM 0 HB2 ALA A 441 2.917 -3.386 16.233 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.079 -4.730 16.320 1.00 15.00 H new ATOM 173 N ASP A 442 6.546 -4.120 13.782 1.00 15.00 N ATOM 174 CA ASP A 442 7.973 -4.336 13.597 1.00 15.00 C ATOM 175 C ASP A 442 8.616 -3.068 13.031 1.00 15.00 C ATOM 176 O ASP A 442 9.831 -2.990 12.859 1.00 15.00 O ATOM 177 CB ASP A 442 8.208 -5.529 12.664 1.00 15.00 C ATOM 178 CG ASP A 442 9.671 -5.903 12.527 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.280 -6.336 13.530 1.00 15.00 O ATOM 180 OD2 ASP A 442 10.214 -5.797 11.410 1.00 15.00 O1- ATOM 0 H ASP A 442 5.964 -4.488 13.030 1.00 15.00 H new ATOM 0 HA ASP A 442 8.433 -4.561 14.559 1.00 15.00 H new ATOM 0 HB2 ASP A 442 7.654 -6.389 13.039 1.00 15.00 H new ATOM 0 HB3 ASP A 442 7.806 -5.295 11.678 1.00 15.00 H new ATOM 185 N GLY A 443 7.780 -2.069 12.755 1.00 15.00 N ATOM 186 CA GLY A 443 8.273 -0.809 12.233 1.00 15.00 C ATOM 187 C GLY A 443 8.313 -0.808 10.723 1.00 15.00 C ATOM 188 O GLY A 443 9.120 -0.105 10.112 1.00 15.00 O ATOM 0 H GLY A 443 6.769 -2.112 12.885 1.00 15.00 H new ATOM 0 HA2 GLY A 443 7.635 0.004 12.581 1.00 15.00 H new ATOM 0 HA3 GLY A 443 9.273 -0.619 12.624 1.00 15.00 H new ATOM 192 N LYS A 444 7.435 -1.597 10.118 1.00 15.00 N ATOM 193 CA LYS A 444 7.426 -1.757 8.670 1.00 15.00 C ATOM 194 C LYS A 444 6.006 -1.673 8.122 1.00 15.00 C ATOM 195 O LYS A 444 5.122 -2.417 8.549 1.00 15.00 O ATOM 196 CB LYS A 444 8.060 -3.097 8.281 1.00 15.00 C ATOM 197 CG LYS A 444 9.503 -3.249 8.739 1.00 15.00 C ATOM 198 CD LYS A 444 10.077 -4.612 8.379 1.00 15.00 C ATOM 199 CE LYS A 444 10.241 -4.780 6.877 1.00 15.00 C ATOM 200 NZ LYS A 444 10.756 -6.127 6.520 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.720 -2.136 10.607 1.00 15.00 H new ATOM 0 HA LYS A 444 8.011 -0.946 8.235 1.00 15.00 H new ATOM 0 HB2 LYS A 444 7.466 -3.906 8.706 1.00 15.00 H new ATOM 0 HB3 LYS A 444 8.019 -3.207 7.197 1.00 15.00 H new ATOM 0 HG2 LYS A 444 10.112 -2.468 8.284 1.00 15.00 H new ATOM 0 HG3 LYS A 444 9.557 -3.107 9.818 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.044 -4.739 8.866 1.00 15.00 H new ATOM 0 HD3 LYS A 444 9.422 -5.394 8.762 1.00 15.00 H new ATOM 0 HE2 LYS A 444 9.281 -4.618 6.387 1.00 15.00 H new ATOM 0 HE3 LYS A 444 10.924 -4.019 6.500 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 10.853 -6.199 5.487 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 11.684 -6.273 6.966 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.092 -6.853 6.857 1.00 15.00 H new ATOM 214 N THR A 445 5.794 -0.764 7.183 1.00 15.00 N ATOM 215 CA THR A 445 4.498 -0.611 6.548 1.00 15.00 C ATOM 216 C THR A 445 4.516 -1.228 5.158 1.00 15.00 C ATOM 217 O THR A 445 5.295 -0.813 4.304 1.00 15.00 O ATOM 218 CB THR A 445 4.102 0.873 6.439 1.00 15.00 C ATOM 219 OG1 THR A 445 4.427 1.548 7.663 1.00 15.00 O ATOM 220 CG2 THR A 445 2.612 1.013 6.168 1.00 15.00 C ATOM 0 H THR A 445 6.508 -0.119 6.844 1.00 15.00 H new ATOM 0 HA THR A 445 3.764 -1.124 7.169 1.00 15.00 H new ATOM 0 HB THR A 445 4.653 1.319 5.611 1.00 15.00 H new ATOM 0 HG1 THR A 445 4.176 2.493 7.592 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.353 2.069 6.095 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.364 0.513 5.232 1.00 15.00 H new ATOM 0 HG23 THR A 445 2.050 0.557 6.983 1.00 15.00 H new ATOM 228 N TYR A 446 3.671 -2.224 4.937 1.00 15.00 N ATOM 229 CA TYR A 446 3.608 -2.877 3.642 1.00 15.00 C ATOM 230 C TYR A 446 2.302 -2.543 2.936 1.00 15.00 C ATOM 231 O TYR A 446 1.212 -2.874 3.402 1.00 15.00 O ATOM 232 CB TYR A 446 3.807 -4.398 3.761 1.00 15.00 C ATOM 233 CG TYR A 446 2.908 -5.097 4.760 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.209 -5.099 6.119 1.00 15.00 C ATOM 235 CD2 TYR A 446 1.769 -5.773 4.343 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.398 -5.750 7.029 1.00 15.00 C ATOM 237 CE2 TYR A 446 0.953 -6.425 5.248 1.00 15.00 C ATOM 238 CZ TYR A 446 1.272 -6.410 6.588 1.00 15.00 C ATOM 239 OH TYR A 446 0.464 -7.064 7.490 1.00 15.00 O ATOM 0 H TYR A 446 3.024 -2.594 5.634 1.00 15.00 H new ATOM 0 HA TYR A 446 4.429 -2.494 3.036 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.648 -4.846 2.780 1.00 15.00 H new ATOM 0 HB3 TYR A 446 4.844 -4.591 4.035 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.091 -4.583 6.468 1.00 15.00 H new ATOM 0 HD2 TYR A 446 1.516 -5.790 3.293 1.00 15.00 H new ATOM 0 HE1 TYR A 446 2.646 -5.741 8.080 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.070 -6.944 4.906 1.00 15.00 H new ATOM 0 HH TYR A 446 -0.288 -7.477 7.016 1.00 15.00 H new ATOM 249 N TYR A 447 2.432 -1.857 1.819 1.00 15.00 N ATOM 250 CA TYR A 447 1.295 -1.471 1.014 1.00 15.00 C ATOM 251 C TYR A 447 1.001 -2.550 -0.017 1.00 15.00 C ATOM 252 O TYR A 447 1.801 -2.794 -0.920 1.00 15.00 O ATOM 253 CB TYR A 447 1.562 -0.128 0.328 1.00 15.00 C ATOM 254 CG TYR A 447 1.710 1.033 1.290 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.913 1.287 1.946 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.640 1.882 1.537 1.00 15.00 C ATOM 257 CE1 TYR A 447 3.038 2.352 2.818 1.00 15.00 C ATOM 258 CE2 TYR A 447 0.760 2.949 2.405 1.00 15.00 C ATOM 259 CZ TYR A 447 1.961 3.181 3.042 1.00 15.00 C ATOM 260 OH TYR A 447 2.082 4.247 3.906 1.00 15.00 O ATOM 0 H TYR A 447 3.330 -1.552 1.445 1.00 15.00 H new ATOM 0 HA TYR A 447 0.424 -1.358 1.660 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.470 -0.210 -0.269 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.745 0.086 -0.361 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.761 0.642 1.770 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.303 1.705 1.041 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.976 2.533 3.322 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -0.083 3.599 2.584 1.00 15.00 H new ATOM 0 HH TYR A 447 1.231 4.731 3.950 1.00 15.00 H new ATOM 270 N TYR A 448 -0.130 -3.215 0.148 1.00 15.00 N ATOM 271 CA TYR A 448 -0.527 -4.279 -0.758 1.00 15.00 C ATOM 272 C TYR A 448 -1.353 -3.721 -1.905 1.00 15.00 C ATOM 273 O TYR A 448 -2.402 -3.109 -1.693 1.00 15.00 O ATOM 274 CB TYR A 448 -1.308 -5.358 0.004 1.00 15.00 C ATOM 275 CG TYR A 448 -1.994 -6.371 -0.888 1.00 15.00 C ATOM 276 CD1 TYR A 448 -1.270 -7.323 -1.596 1.00 15.00 C ATOM 277 CD2 TYR A 448 -3.379 -6.376 -1.011 1.00 15.00 C ATOM 278 CE1 TYR A 448 -1.907 -8.251 -2.400 1.00 15.00 C ATOM 279 CE2 TYR A 448 -4.022 -7.297 -1.813 1.00 15.00 C ATOM 280 CZ TYR A 448 -3.284 -8.231 -2.506 1.00 15.00 C ATOM 281 OH TYR A 448 -3.929 -9.155 -3.301 1.00 15.00 O ATOM 0 H TYR A 448 -0.791 -3.036 0.904 1.00 15.00 H new ATOM 0 HA TYR A 448 0.369 -4.735 -1.178 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.625 -5.882 0.672 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.058 -4.875 0.630 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.193 -7.338 -1.517 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.962 -5.646 -0.469 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -1.331 -8.987 -2.942 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -5.099 -7.285 -1.897 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.896 -9.001 -3.262 1.00 15.00 H new ATOM 291 N ASN A 449 -0.868 -3.925 -3.117 1.00 15.00 N ATOM 292 CA ASN A 449 -1.570 -3.466 -4.303 1.00 15.00 C ATOM 293 C ASN A 449 -2.103 -4.636 -5.101 1.00 15.00 C ATOM 294 O ASN A 449 -1.460 -5.684 -5.208 1.00 15.00 O ATOM 295 CB ASN A 449 -0.659 -2.614 -5.194 1.00 15.00 C ATOM 296 CG ASN A 449 0.506 -3.383 -5.806 1.00 15.00 C ATOM 297 OD1 ASN A 449 0.935 -4.409 -5.295 1.00 15.00 O ATOM 298 ND2 ASN A 449 1.040 -2.871 -6.902 1.00 15.00 N ATOM 0 H ASN A 449 0.011 -4.407 -3.306 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.405 -2.852 -3.967 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.256 -2.180 -5.996 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.265 -1.785 -4.606 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.833 -3.333 -7.347 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.659 -2.014 -7.303 1.00 15.00 H new ATOM 305 N ASN A 450 -3.269 -4.434 -5.685 1.00 15.00 N ATOM 306 CA ASN A 450 -3.841 -5.398 -6.609 1.00 15.00 C ATOM 307 C ASN A 450 -3.237 -5.196 -7.995 1.00 15.00 C ATOM 308 O ASN A 450 -3.515 -5.947 -8.928 1.00 15.00 O ATOM 309 CB ASN A 450 -5.373 -5.257 -6.667 1.00 15.00 C ATOM 310 CG ASN A 450 -5.829 -3.837 -6.977 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.117 -3.063 -7.612 1.00 15.00 O ATOM 312 ND2 ASN A 450 -7.026 -3.484 -6.536 1.00 15.00 N ATOM 0 H ASN A 450 -3.843 -3.604 -5.535 1.00 15.00 H new ATOM 0 HA ASN A 450 -3.608 -6.403 -6.258 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -5.766 -5.933 -7.427 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.797 -5.569 -5.713 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.381 -2.546 -6.721 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -7.593 -4.150 -6.011 1.00 15.00 H new ATOM 319 N ARG A 451 -2.396 -4.170 -8.114 1.00 15.00 N ATOM 320 CA ARG A 451 -1.793 -3.817 -9.388 1.00 15.00 C ATOM 321 C ARG A 451 -0.756 -4.857 -9.800 1.00 15.00 C ATOM 322 O ARG A 451 -0.912 -5.529 -10.819 1.00 15.00 O ATOM 323 CB ARG A 451 -1.177 -2.420 -9.323 1.00 15.00 C ATOM 324 CG ARG A 451 -0.821 -1.851 -10.688 1.00 15.00 C ATOM 325 CD ARG A 451 -0.559 -0.357 -10.618 1.00 15.00 C ATOM 326 NE ARG A 451 -1.741 0.385 -10.170 1.00 15.00 N ATOM 327 CZ ARG A 451 -1.715 1.651 -9.754 1.00 15.00 C ATOM 328 NH1 ARG A 451 -0.578 2.330 -9.750 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -2.833 2.238 -9.354 1.00 15.00 N ATOM 0 H ARG A 451 -2.119 -3.569 -7.337 1.00 15.00 H new ATOM 0 HA ARG A 451 -2.575 -3.805 -10.148 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -1.876 -1.746 -8.828 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.278 -2.456 -8.707 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.062 -2.358 -11.076 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -1.634 -2.046 -11.388 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.270 -0.165 -9.936 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.254 0.004 -11.600 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.640 -0.098 -10.177 1.00 15.00 H new ATOM 0 HH11 ARG A 451 0.283 1.884 -10.066 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -0.564 3.299 -9.431 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -3.712 1.721 -9.365 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -2.815 3.207 -9.035 1.00 15.00 H new ATOM 343 N THR A 452 0.293 -4.998 -9.006 1.00 15.00 N ATOM 344 CA THR A 452 1.296 -6.019 -9.258 1.00 15.00 C ATOM 345 C THR A 452 1.144 -7.185 -8.283 1.00 15.00 C ATOM 346 O THR A 452 1.906 -8.152 -8.336 1.00 15.00 O ATOM 347 CB THR A 452 2.719 -5.441 -9.172 1.00 15.00 C ATOM 348 OG1 THR A 452 2.850 -4.615 -8.008 1.00 15.00 O ATOM 349 CG2 THR A 452 3.050 -4.628 -10.414 1.00 15.00 C ATOM 0 H THR A 452 0.472 -4.420 -8.184 1.00 15.00 H new ATOM 0 HA THR A 452 1.138 -6.387 -10.272 1.00 15.00 H new ATOM 0 HB THR A 452 3.418 -6.275 -9.103 1.00 15.00 H new ATOM 0 HG1 THR A 452 3.769 -4.667 -7.672 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.061 -4.230 -10.329 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.984 -5.266 -11.295 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.343 -3.804 -10.509 1.00 15.00 H new ATOM 357 N LEU A 453 0.148 -7.074 -7.399 1.00 15.00 N ATOM 358 CA LEU A 453 -0.150 -8.101 -6.399 1.00 15.00 C ATOM 359 C LEU A 453 1.033 -8.308 -5.464 1.00 15.00 C ATOM 360 O LEU A 453 1.581 -9.410 -5.359 1.00 15.00 O ATOM 361 CB LEU A 453 -0.544 -9.423 -7.071 1.00 15.00 C ATOM 362 CG LEU A 453 -1.838 -9.381 -7.888 1.00 15.00 C ATOM 363 CD1 LEU A 453 -2.078 -10.718 -8.567 1.00 15.00 C ATOM 364 CD2 LEU A 453 -3.017 -9.015 -6.999 1.00 15.00 C ATOM 0 H LEU A 453 -0.475 -6.267 -7.357 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.997 -7.755 -5.806 1.00 15.00 H new ATOM 0 HB2 LEU A 453 0.270 -9.735 -7.726 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -0.645 -10.187 -6.301 1.00 15.00 H new ATOM 0 HG LEU A 453 -1.737 -8.616 -8.658 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.002 -10.672 -9.144 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.245 -10.943 -9.233 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -2.160 -11.500 -7.812 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -3.929 -8.990 -7.596 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -3.121 -9.758 -6.209 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -2.847 -8.034 -6.555 1.00 15.00 H new ATOM 376 N GLU A 454 1.434 -7.241 -4.785 1.00 15.00 N ATOM 377 CA GLU A 454 2.585 -7.303 -3.893 1.00 15.00 C ATOM 378 C GLU A 454 2.446 -6.321 -2.741 1.00 15.00 C ATOM 379 O GLU A 454 1.811 -5.275 -2.868 1.00 15.00 O ATOM 380 CB GLU A 454 3.887 -7.035 -4.661 1.00 15.00 C ATOM 381 CG GLU A 454 4.077 -5.586 -5.084 1.00 15.00 C ATOM 382 CD GLU A 454 5.377 -5.366 -5.827 1.00 15.00 C ATOM 383 OE1 GLU A 454 6.443 -5.282 -5.172 1.00 15.00 O ATOM 384 OE2 GLU A 454 5.340 -5.272 -7.073 1.00 15.00 O1- ATOM 0 H GLU A 454 0.983 -6.328 -4.834 1.00 15.00 H new ATOM 0 HA GLU A 454 2.624 -8.311 -3.479 1.00 15.00 H new ATOM 0 HB2 GLU A 454 4.730 -7.333 -4.038 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.908 -7.666 -5.549 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.244 -5.284 -5.718 1.00 15.00 H new ATOM 0 HG3 GLU A 454 4.054 -4.947 -4.201 1.00 15.00 H new ATOM 391 N SER A 455 3.030 -6.670 -1.610 1.00 15.00 N ATOM 392 CA SER A 455 3.100 -5.763 -0.486 1.00 15.00 C ATOM 393 C SER A 455 4.452 -5.063 -0.463 1.00 15.00 C ATOM 394 O SER A 455 5.460 -5.650 -0.065 1.00 15.00 O ATOM 395 CB SER A 455 2.854 -6.525 0.816 1.00 15.00 C ATOM 396 OG SER A 455 3.640 -7.704 0.866 1.00 15.00 O ATOM 0 H SER A 455 3.463 -7.579 -1.448 1.00 15.00 H new ATOM 0 HA SER A 455 2.326 -5.003 -0.588 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.093 -5.887 1.667 1.00 15.00 H new ATOM 0 HB3 SER A 455 1.798 -6.783 0.898 1.00 15.00 H new ATOM 0 HG SER A 455 4.558 -7.497 0.593 1.00 15.00 H new ATOM 402 N THR A 456 4.480 -3.828 -0.937 1.00 15.00 N ATOM 403 CA THR A 456 5.719 -3.070 -1.004 1.00 15.00 C ATOM 404 C THR A 456 5.875 -2.194 0.234 1.00 15.00 C ATOM 405 O THR A 456 4.939 -1.519 0.653 1.00 15.00 O ATOM 406 CB THR A 456 5.796 -2.206 -2.286 1.00 15.00 C ATOM 407 OG1 THR A 456 7.021 -1.460 -2.307 1.00 15.00 O ATOM 408 CG2 THR A 456 4.613 -1.251 -2.394 1.00 15.00 C ATOM 0 H THR A 456 3.659 -3.329 -1.281 1.00 15.00 H new ATOM 0 HA THR A 456 6.540 -3.787 -1.039 1.00 15.00 H new ATOM 0 HB THR A 456 5.764 -2.883 -3.140 1.00 15.00 H new ATOM 0 HG1 THR A 456 7.060 -0.918 -3.123 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.703 -0.662 -3.307 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.685 -1.823 -2.421 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.604 -0.585 -1.532 1.00 15.00 H new ATOM 416 N PHE A 457 7.057 -2.219 0.827 1.00 15.00 N ATOM 417 CA PHE A 457 7.312 -1.460 2.046 1.00 15.00 C ATOM 418 C PHE A 457 7.694 -0.020 1.724 1.00 15.00 C ATOM 419 O PHE A 457 7.925 0.791 2.622 1.00 15.00 O ATOM 420 CB PHE A 457 8.416 -2.126 2.873 1.00 15.00 C ATOM 421 CG PHE A 457 8.030 -3.471 3.422 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.246 -4.625 2.686 1.00 15.00 C ATOM 423 CD2 PHE A 457 7.452 -3.583 4.677 1.00 15.00 C ATOM 424 CE1 PHE A 457 7.897 -5.863 3.191 1.00 15.00 C ATOM 425 CE2 PHE A 457 7.100 -4.818 5.187 1.00 15.00 C ATOM 426 CZ PHE A 457 7.323 -5.959 4.442 1.00 15.00 C ATOM 0 H PHE A 457 7.856 -2.755 0.487 1.00 15.00 H new ATOM 0 HA PHE A 457 6.393 -1.448 2.631 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.305 -2.238 2.253 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.685 -1.469 3.700 1.00 15.00 H new ATOM 0 HD1 PHE A 457 8.693 -4.556 1.705 1.00 15.00 H new ATOM 0 HD2 PHE A 457 7.275 -2.694 5.264 1.00 15.00 H new ATOM 0 HE1 PHE A 457 8.073 -6.754 2.607 1.00 15.00 H new ATOM 0 HE2 PHE A 457 6.651 -4.891 6.167 1.00 15.00 H new ATOM 0 HZ PHE A 457 7.048 -6.926 4.838 1.00 15.00 H new ATOM 436 N GLU A 458 7.754 0.291 0.439 1.00 15.00 N ATOM 437 CA GLU A 458 8.085 1.632 -0.008 1.00 15.00 C ATOM 438 C GLU A 458 6.811 2.416 -0.303 1.00 15.00 C ATOM 439 O GLU A 458 5.969 1.975 -1.086 1.00 15.00 O ATOM 440 CB GLU A 458 8.982 1.569 -1.245 1.00 15.00 C ATOM 441 CG GLU A 458 10.344 0.943 -0.975 1.00 15.00 C ATOM 442 CD GLU A 458 11.151 1.720 0.046 1.00 15.00 C ATOM 443 OE1 GLU A 458 11.741 2.757 -0.325 1.00 15.00 O ATOM 444 OE2 GLU A 458 11.198 1.306 1.221 1.00 15.00 O1- ATOM 0 H GLU A 458 7.576 -0.372 -0.315 1.00 15.00 H new ATOM 0 HA GLU A 458 8.629 2.146 0.784 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.476 0.997 -2.023 1.00 15.00 H new ATOM 0 HB3 GLU A 458 9.125 2.578 -1.633 1.00 15.00 H new ATOM 0 HG2 GLU A 458 10.206 -0.079 -0.622 1.00 15.00 H new ATOM 0 HG3 GLU A 458 10.905 0.885 -1.908 1.00 15.00 H new ATOM 451 N LYS A 459 6.681 3.575 0.335 1.00 15.00 N ATOM 452 CA LYS A 459 5.492 4.410 0.207 1.00 15.00 C ATOM 453 C LYS A 459 5.263 4.849 -1.239 1.00 15.00 C ATOM 454 O LYS A 459 6.099 5.541 -1.827 1.00 15.00 O ATOM 455 CB LYS A 459 5.620 5.641 1.103 1.00 15.00 C ATOM 456 CG LYS A 459 5.680 5.309 2.585 1.00 15.00 C ATOM 457 CD LYS A 459 5.948 6.542 3.441 1.00 15.00 C ATOM 458 CE LYS A 459 4.762 7.499 3.480 1.00 15.00 C ATOM 459 NZ LYS A 459 4.617 8.295 2.231 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.395 3.961 0.953 1.00 15.00 H new ATOM 0 HA LYS A 459 4.634 3.814 0.518 1.00 15.00 H new ATOM 0 HB2 LYS A 459 6.519 6.191 0.825 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.773 6.303 0.921 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.739 4.853 2.892 1.00 15.00 H new ATOM 0 HG3 LYS A 459 6.463 4.571 2.759 1.00 15.00 H new ATOM 0 HD2 LYS A 459 6.191 6.229 4.456 1.00 15.00 H new ATOM 0 HD3 LYS A 459 6.821 7.067 3.052 1.00 15.00 H new ATOM 0 HE2 LYS A 459 3.848 6.930 3.650 1.00 15.00 H new ATOM 0 HE3 LYS A 459 4.877 8.177 4.326 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 4.400 9.283 2.472 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 5.505 8.258 1.691 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.845 7.901 1.656 1.00 15.00 H new ATOM 473 N PRO A 460 4.125 4.443 -1.833 1.00 15.00 N ATOM 474 CA PRO A 460 3.753 4.845 -3.189 1.00 15.00 C ATOM 475 C PRO A 460 3.562 6.354 -3.299 1.00 15.00 C ATOM 476 O PRO A 460 2.757 6.945 -2.575 1.00 15.00 O ATOM 477 CB PRO A 460 2.427 4.122 -3.444 1.00 15.00 C ATOM 478 CG PRO A 460 2.368 3.039 -2.424 1.00 15.00 C ATOM 479 CD PRO A 460 3.121 3.550 -1.232 1.00 15.00 C ATOM 0 HA PRO A 460 4.527 4.590 -3.913 1.00 15.00 H new ATOM 0 HB2 PRO A 460 1.582 4.803 -3.344 1.00 15.00 H new ATOM 0 HB3 PRO A 460 2.389 3.714 -4.454 1.00 15.00 H new ATOM 0 HG2 PRO A 460 1.336 2.806 -2.162 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.816 2.121 -2.804 1.00 15.00 H new ATOM 0 HD2 PRO A 460 2.469 4.083 -0.541 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.586 2.740 -0.671 1.00 15.00 H new ATOM 487 N GLN A 461 4.292 6.970 -4.214 1.00 15.00 N ATOM 488 CA GLN A 461 4.279 8.420 -4.364 1.00 15.00 C ATOM 489 C GLN A 461 2.980 8.903 -5.022 1.00 15.00 C ATOM 490 O GLN A 461 2.711 10.101 -5.092 1.00 15.00 O ATOM 491 CB GLN A 461 5.501 8.867 -5.178 1.00 15.00 C ATOM 492 CG GLN A 461 5.717 10.373 -5.202 1.00 15.00 C ATOM 493 CD GLN A 461 5.928 10.969 -3.819 1.00 15.00 C ATOM 494 OE1 GLN A 461 5.569 12.122 -3.571 1.00 15.00 O ATOM 495 NE2 GLN A 461 6.522 10.201 -2.915 1.00 15.00 N ATOM 0 H GLN A 461 4.906 6.486 -4.870 1.00 15.00 H new ATOM 0 HA GLN A 461 4.327 8.870 -3.372 1.00 15.00 H new ATOM 0 HB2 GLN A 461 6.391 8.390 -4.768 1.00 15.00 H new ATOM 0 HB3 GLN A 461 5.392 8.510 -6.202 1.00 15.00 H new ATOM 0 HG2 GLN A 461 6.583 10.600 -5.824 1.00 15.00 H new ATOM 0 HG3 GLN A 461 4.855 10.850 -5.669 1.00 15.00 H new ATOM 0 HE21 GLN A 461 6.804 9.252 -3.159 1.00 15.00 H new ATOM 0 HE22 GLN A 461 6.696 10.560 -1.976 1.00 15.00 H new ATOM 504 N GLU A 462 2.174 7.968 -5.502 1.00 15.00 N ATOM 505 CA GLU A 462 0.910 8.311 -6.147 1.00 15.00 C ATOM 506 C GLU A 462 -0.274 8.038 -5.225 1.00 15.00 C ATOM 507 O GLU A 462 -1.429 8.236 -5.608 1.00 15.00 O ATOM 508 CB GLU A 462 0.742 7.520 -7.441 1.00 15.00 C ATOM 509 CG GLU A 462 0.811 6.014 -7.250 1.00 15.00 C ATOM 510 CD GLU A 462 0.367 5.259 -8.481 1.00 15.00 C ATOM 511 OE1 GLU A 462 1.089 5.294 -9.497 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 -0.711 4.633 -8.438 1.00 15.00 O ATOM 0 H GLU A 462 2.369 6.968 -5.459 1.00 15.00 H new ATOM 0 HA GLU A 462 0.933 9.377 -6.374 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -0.217 7.777 -7.891 1.00 15.00 H new ATOM 0 HB3 GLU A 462 1.516 7.824 -8.145 1.00 15.00 H new ATOM 0 HG2 GLU A 462 1.833 5.728 -7.000 1.00 15.00 H new ATOM 0 HG3 GLU A 462 0.184 5.728 -6.405 1.00 15.00 H new