USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 270 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 433 SER OG : rot 180:sc= 0 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+ -164:sc= 1.2 (180deg=0.7) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0841) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0.0417 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot -119:sc= 0.121 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -9.82! C(o=-9.8!,f=-12!) USER MOD Single : A 450 ASN : amide:sc= -0.223 X(o=-0.22,f=-0.15) USER MOD Single : A 452 THR OG1 : rot -132:sc= 1.34 USER MOD Single : A 455 SER OG : rot 180:sc= -0.226 USER MOD Single : A 456 THR OG1 : rot 160:sc= -1.63! USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= -0.0116 K(o=-0.012,f=-1.1) USER MOD Single : A 464 LYS NZ :NH3+ 136:sc= 1.18 (180deg=0.338) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 431 -12.800 6.498 -2.937 1.00 15.00 N ATOM 2 CA ALA A 431 -11.381 6.314 -2.685 1.00 15.00 C ATOM 3 C ALA A 431 -10.915 4.972 -3.231 1.00 15.00 C ATOM 4 O ALA A 431 -11.583 3.952 -3.050 1.00 15.00 O ATOM 5 CB ALA A 431 -11.088 6.413 -1.195 1.00 15.00 C ATOM 0 HA ALA A 431 -10.833 7.105 -3.197 1.00 15.00 H new ATOM 0 HB1 ALA A 431 -10.021 6.273 -1.024 1.00 15.00 H new ATOM 0 HB2 ALA A 431 -11.388 7.395 -0.830 1.00 15.00 H new ATOM 0 HB3 ALA A 431 -11.645 5.642 -0.663 1.00 15.00 H new ATOM 11 N VAL A 432 -9.777 4.975 -3.902 1.00 15.00 N ATOM 12 CA VAL A 432 -9.235 3.761 -4.486 1.00 15.00 C ATOM 13 C VAL A 432 -8.202 3.147 -3.548 1.00 15.00 C ATOM 14 O VAL A 432 -7.150 3.735 -3.289 1.00 15.00 O ATOM 15 CB VAL A 432 -8.594 4.033 -5.864 1.00 15.00 C ATOM 16 CG1 VAL A 432 -8.121 2.737 -6.507 1.00 15.00 C ATOM 17 CG2 VAL A 432 -9.575 4.757 -6.777 1.00 15.00 C ATOM 0 H VAL A 432 -9.209 5.808 -4.056 1.00 15.00 H new ATOM 0 HA VAL A 432 -10.060 3.063 -4.629 1.00 15.00 H new ATOM 0 HB VAL A 432 -7.725 4.674 -5.714 1.00 15.00 H new ATOM 0 HG11 VAL A 432 -7.673 2.954 -7.477 1.00 15.00 H new ATOM 0 HG12 VAL A 432 -7.381 2.261 -5.864 1.00 15.00 H new ATOM 0 HG13 VAL A 432 -8.970 2.067 -6.641 1.00 15.00 H new ATOM 0 HG21 VAL A 432 -9.105 4.940 -7.743 1.00 15.00 H new ATOM 0 HG22 VAL A 432 -10.464 4.142 -6.916 1.00 15.00 H new ATOM 0 HG23 VAL A 432 -9.858 5.708 -6.326 1.00 15.00 H new ATOM 27 N SER A 433 -8.509 1.964 -3.040 1.00 15.00 N ATOM 28 CA SER A 433 -7.656 1.294 -2.068 1.00 15.00 C ATOM 29 C SER A 433 -6.630 0.402 -2.769 1.00 15.00 C ATOM 30 O SER A 433 -6.288 -0.676 -2.277 1.00 15.00 O ATOM 31 CB SER A 433 -8.532 0.453 -1.142 1.00 15.00 C ATOM 32 OG SER A 433 -9.619 1.217 -0.644 1.00 15.00 O ATOM 0 H SER A 433 -9.350 1.443 -3.287 1.00 15.00 H new ATOM 0 HA SER A 433 -7.113 2.043 -1.491 1.00 15.00 H new ATOM 0 HB2 SER A 433 -8.909 -0.416 -1.681 1.00 15.00 H new ATOM 0 HB3 SER A 433 -7.935 0.078 -0.311 1.00 15.00 H new ATOM 0 HG SER A 433 -10.168 0.659 -0.055 1.00 15.00 H new ATOM 38 N GLU A 434 -6.108 0.878 -3.896 1.00 15.00 N ATOM 39 CA GLU A 434 -5.156 0.105 -4.687 1.00 15.00 C ATOM 40 C GLU A 434 -3.852 -0.127 -3.923 1.00 15.00 C ATOM 41 O GLU A 434 -3.092 -1.038 -4.248 1.00 15.00 O ATOM 42 CB GLU A 434 -4.877 0.798 -6.021 1.00 15.00 C ATOM 43 CG GLU A 434 -4.366 2.222 -5.877 1.00 15.00 C ATOM 44 CD GLU A 434 -4.046 2.861 -7.211 1.00 15.00 C ATOM 45 OE1 GLU A 434 -2.920 2.669 -7.710 1.00 15.00 O ATOM 46 OE2 GLU A 434 -4.923 3.543 -7.774 1.00 15.00 O1- ATOM 0 H GLU A 434 -6.329 1.796 -4.282 1.00 15.00 H new ATOM 0 HA GLU A 434 -5.604 -0.869 -4.885 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -4.144 0.213 -6.577 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -5.792 0.808 -6.613 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -5.115 2.823 -5.360 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -3.472 2.222 -5.254 1.00 15.00 H new ATOM 53 N TRP A 435 -3.588 0.715 -2.931 1.00 15.00 N ATOM 54 CA TRP A 435 -2.459 0.513 -2.033 1.00 15.00 C ATOM 55 C TRP A 435 -2.980 0.378 -0.609 1.00 15.00 C ATOM 56 O TRP A 435 -3.423 1.359 -0.009 1.00 15.00 O ATOM 57 CB TRP A 435 -1.457 1.677 -2.103 1.00 15.00 C ATOM 58 CG TRP A 435 -1.081 2.074 -3.497 1.00 15.00 C ATOM 59 CD1 TRP A 435 -1.569 3.134 -4.197 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.147 1.424 -4.365 1.00 15.00 C ATOM 61 NE1 TRP A 435 -1.012 3.177 -5.440 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.141 2.142 -5.572 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.677 0.306 -4.249 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.653 1.789 -6.649 1.00 15.00 C ATOM 65 CZ3 TRP A 435 1.469 -0.048 -5.329 1.00 15.00 C ATOM 66 CH2 TRP A 435 1.446 0.688 -6.517 1.00 15.00 C ATOM 0 H TRP A 435 -4.143 1.547 -2.728 1.00 15.00 H new ATOM 0 HA TRP A 435 -1.936 -0.393 -2.340 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.883 2.541 -1.593 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.554 1.399 -1.559 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.294 3.840 -3.821 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -1.216 3.874 -6.156 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.698 -0.272 -3.337 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.645 2.366 -7.562 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 2.116 -0.909 -5.252 1.00 15.00 H new ATOM 0 HH2 TRP A 435 2.067 0.379 -7.345 1.00 15.00 H new ATOM 77 N THR A 436 -2.981 -0.836 -0.086 1.00 15.00 N ATOM 78 CA THR A 436 -3.488 -1.070 1.255 1.00 15.00 C ATOM 79 C THR A 436 -2.338 -1.110 2.259 1.00 15.00 C ATOM 80 O THR A 436 -1.369 -1.846 2.077 1.00 15.00 O ATOM 81 CB THR A 436 -4.289 -2.383 1.315 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.132 -2.487 0.157 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.150 -2.427 2.567 1.00 15.00 C ATOM 0 H THR A 436 -2.639 -1.669 -0.565 1.00 15.00 H new ATOM 0 HA THR A 436 -4.154 -0.247 1.515 1.00 15.00 H new ATOM 0 HB THR A 436 -3.587 -3.217 1.339 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.640 -3.324 0.196 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.709 -3.363 2.592 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.513 -2.361 3.449 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.847 -1.589 2.559 1.00 15.00 H new ATOM 91 N GLU A 437 -2.450 -0.323 3.320 1.00 15.00 N ATOM 92 CA GLU A 437 -1.367 -0.179 4.277 1.00 15.00 C ATOM 93 C GLU A 437 -1.473 -1.214 5.389 1.00 15.00 C ATOM 94 O GLU A 437 -2.354 -1.131 6.247 1.00 15.00 O ATOM 95 CB GLU A 437 -1.383 1.227 4.879 1.00 15.00 C ATOM 96 CG GLU A 437 -0.261 1.486 5.875 1.00 15.00 C ATOM 97 CD GLU A 437 -0.443 2.796 6.608 1.00 15.00 C ATOM 98 OE1 GLU A 437 0.023 3.841 6.104 1.00 15.00 O ATOM 99 OE2 GLU A 437 -1.075 2.787 7.688 1.00 15.00 O1- ATOM 0 H GLU A 437 -3.282 0.225 3.538 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.427 -0.339 3.748 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.315 1.957 4.073 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.340 1.388 5.375 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.221 0.670 6.596 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.694 1.494 5.350 1.00 15.00 H new ATOM 106 N TYR A 438 -0.589 -2.197 5.352 1.00 15.00 N ATOM 107 CA TYR A 438 -0.503 -3.182 6.410 1.00 15.00 C ATOM 108 C TYR A 438 0.784 -2.967 7.189 1.00 15.00 C ATOM 109 O TYR A 438 1.878 -2.993 6.626 1.00 15.00 O ATOM 110 CB TYR A 438 -0.564 -4.598 5.840 1.00 15.00 C ATOM 111 CG TYR A 438 -1.884 -4.925 5.178 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.042 -5.049 5.935 1.00 15.00 C ATOM 113 CD2 TYR A 438 -1.976 -5.103 3.802 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.254 -5.346 5.344 1.00 15.00 C ATOM 115 CE2 TYR A 438 -3.186 -5.398 3.202 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.322 -5.519 3.978 1.00 15.00 C ATOM 117 OH TYR A 438 -5.530 -5.812 3.384 1.00 15.00 O ATOM 0 H TYR A 438 0.081 -2.332 4.595 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.353 -3.062 7.082 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.239 -4.724 5.114 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.382 -5.313 6.643 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.993 -4.911 7.005 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.089 -5.009 3.193 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.144 -5.442 5.948 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.243 -5.533 2.132 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.405 -5.901 2.416 1.00 15.00 H new ATOM 127 N LYS A 439 0.646 -2.728 8.478 1.00 15.00 N ATOM 128 CA LYS A 439 1.781 -2.393 9.315 1.00 15.00 C ATOM 129 C LYS A 439 1.954 -3.402 10.440 1.00 15.00 C ATOM 130 O LYS A 439 1.070 -3.584 11.275 1.00 15.00 O ATOM 131 CB LYS A 439 1.627 -0.970 9.867 1.00 15.00 C ATOM 132 CG LYS A 439 0.200 -0.610 10.254 1.00 15.00 C ATOM 133 CD LYS A 439 0.092 0.843 10.687 1.00 15.00 C ATOM 134 CE LYS A 439 -1.357 1.271 10.860 1.00 15.00 C ATOM 135 NZ LYS A 439 -2.122 1.200 9.584 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.246 -2.760 8.971 1.00 15.00 H new ATOM 0 HA LYS A 439 2.683 -2.432 8.704 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.269 -0.858 10.741 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.980 -0.260 9.119 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.464 -0.789 9.408 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.133 -1.258 11.064 1.00 15.00 H new ATOM 0 HD2 LYS A 439 0.628 0.984 11.626 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.574 1.481 9.946 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.836 0.634 11.604 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.389 2.290 11.245 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.004 1.744 9.677 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.549 1.599 8.813 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.348 0.208 9.370 1.00 15.00 H new ATOM 149 N THR A 440 3.105 -4.050 10.448 1.00 15.00 N ATOM 150 CA THR A 440 3.431 -5.034 11.464 1.00 15.00 C ATOM 151 C THR A 440 4.122 -4.356 12.643 1.00 15.00 C ATOM 152 O THR A 440 4.801 -3.337 12.475 1.00 15.00 O ATOM 153 CB THR A 440 4.326 -6.159 10.892 1.00 15.00 C ATOM 154 OG1 THR A 440 4.685 -7.090 11.920 1.00 15.00 O ATOM 155 CG2 THR A 440 5.588 -5.590 10.261 1.00 15.00 C ATOM 0 H THR A 440 3.838 -3.910 9.753 1.00 15.00 H new ATOM 0 HA THR A 440 2.502 -5.489 11.806 1.00 15.00 H new ATOM 0 HB THR A 440 3.752 -6.675 10.123 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.249 -7.795 11.540 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.197 -6.404 9.868 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.316 -4.915 9.449 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.156 -5.043 11.013 1.00 15.00 H new ATOM 163 N ALA A 441 3.939 -4.919 13.832 1.00 15.00 N ATOM 164 CA ALA A 441 4.467 -4.337 15.063 1.00 15.00 C ATOM 165 C ALA A 441 5.997 -4.346 15.100 1.00 15.00 C ATOM 166 O ALA A 441 6.600 -3.884 16.071 1.00 15.00 O ATOM 167 CB ALA A 441 3.909 -5.071 16.267 1.00 15.00 C ATOM 0 H ALA A 441 3.423 -5.788 13.971 1.00 15.00 H new ATOM 0 HA ALA A 441 4.150 -3.295 15.092 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.309 -4.629 17.180 1.00 15.00 H new ATOM 0 HB2 ALA A 441 2.822 -4.990 16.271 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.195 -6.122 16.217 1.00 15.00 H new ATOM 173 N ASP A 442 6.622 -4.875 14.055 1.00 15.00 N ATOM 174 CA ASP A 442 8.076 -4.820 13.931 1.00 15.00 C ATOM 175 C ASP A 442 8.510 -3.427 13.482 1.00 15.00 C ATOM 176 O ASP A 442 9.697 -3.098 13.469 1.00 15.00 O ATOM 177 CB ASP A 442 8.578 -5.872 12.938 1.00 15.00 C ATOM 178 CG ASP A 442 10.094 -5.961 12.901 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.685 -6.480 13.871 1.00 15.00 O ATOM 180 OD2 ASP A 442 10.704 -5.533 11.905 1.00 15.00 O1- ATOM 0 H ASP A 442 6.149 -5.345 13.284 1.00 15.00 H new ATOM 0 HA ASP A 442 8.512 -5.034 14.907 1.00 15.00 H new ATOM 0 HB2 ASP A 442 8.167 -6.845 13.206 1.00 15.00 H new ATOM 0 HB3 ASP A 442 8.207 -5.632 11.941 1.00 15.00 H new ATOM 185 N GLY A 443 7.529 -2.607 13.124 1.00 15.00 N ATOM 186 CA GLY A 443 7.809 -1.269 12.654 1.00 15.00 C ATOM 187 C GLY A 443 7.995 -1.241 11.157 1.00 15.00 C ATOM 188 O GLY A 443 8.843 -0.521 10.635 1.00 15.00 O ATOM 0 H GLY A 443 6.539 -2.850 13.152 1.00 15.00 H new ATOM 0 HA2 GLY A 443 6.991 -0.605 12.933 1.00 15.00 H new ATOM 0 HA3 GLY A 443 8.708 -0.891 13.141 1.00 15.00 H new ATOM 192 N LYS A 444 7.198 -2.042 10.463 1.00 15.00 N ATOM 193 CA LYS A 444 7.292 -2.140 9.014 1.00 15.00 C ATOM 194 C LYS A 444 5.942 -1.846 8.376 1.00 15.00 C ATOM 195 O LYS A 444 4.963 -2.555 8.624 1.00 15.00 O ATOM 196 CB LYS A 444 7.747 -3.539 8.594 1.00 15.00 C ATOM 197 CG LYS A 444 8.894 -4.100 9.420 1.00 15.00 C ATOM 198 CD LYS A 444 9.282 -5.493 8.954 1.00 15.00 C ATOM 199 CE LYS A 444 10.079 -5.450 7.662 1.00 15.00 C ATOM 200 NZ LYS A 444 11.465 -4.958 7.884 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.479 -2.633 10.881 1.00 15.00 H new ATOM 0 HA LYS A 444 8.025 -1.407 8.676 1.00 15.00 H new ATOM 0 HB2 LYS A 444 6.899 -4.220 8.663 1.00 15.00 H new ATOM 0 HB3 LYS A 444 8.049 -3.511 7.547 1.00 15.00 H new ATOM 0 HG2 LYS A 444 9.756 -3.437 9.347 1.00 15.00 H new ATOM 0 HG3 LYS A 444 8.606 -4.133 10.471 1.00 15.00 H new ATOM 0 HD2 LYS A 444 9.870 -5.985 9.728 1.00 15.00 H new ATOM 0 HD3 LYS A 444 8.383 -6.092 8.808 1.00 15.00 H new ATOM 0 HE2 LYS A 444 10.113 -6.447 7.223 1.00 15.00 H new ATOM 0 HE3 LYS A 444 9.574 -4.803 6.945 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.031 -5.117 7.026 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 11.442 -3.941 8.100 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 11.892 -5.472 8.681 1.00 15.00 H new ATOM 214 N THR A 445 5.891 -0.800 7.573 1.00 15.00 N ATOM 215 CA THR A 445 4.690 -0.462 6.833 1.00 15.00 C ATOM 216 C THR A 445 4.783 -0.965 5.396 1.00 15.00 C ATOM 217 O THR A 445 5.499 -0.397 4.575 1.00 15.00 O ATOM 218 CB THR A 445 4.456 1.061 6.829 1.00 15.00 C ATOM 219 OG1 THR A 445 5.716 1.746 6.767 1.00 15.00 O ATOM 220 CG2 THR A 445 3.690 1.499 8.067 1.00 15.00 C ATOM 0 H THR A 445 6.674 -0.165 7.416 1.00 15.00 H new ATOM 0 HA THR A 445 3.849 -0.947 7.329 1.00 15.00 H new ATOM 0 HB THR A 445 3.860 1.314 5.952 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.562 2.714 6.763 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.539 2.578 8.038 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.723 0.998 8.093 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.259 1.236 8.959 1.00 15.00 H new ATOM 228 N TYR A 446 4.074 -2.041 5.097 1.00 15.00 N ATOM 229 CA TYR A 446 4.094 -2.604 3.758 1.00 15.00 C ATOM 230 C TYR A 446 2.734 -2.452 3.088 1.00 15.00 C ATOM 231 O TYR A 446 1.713 -2.927 3.585 1.00 15.00 O ATOM 232 CB TYR A 446 4.559 -4.073 3.773 1.00 15.00 C ATOM 233 CG TYR A 446 3.866 -4.970 4.783 1.00 15.00 C ATOM 234 CD1 TYR A 446 4.285 -5.013 6.109 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.806 -5.785 4.407 1.00 15.00 C ATOM 236 CE1 TYR A 446 3.666 -5.837 7.027 1.00 15.00 C ATOM 237 CE2 TYR A 446 2.181 -6.612 5.322 1.00 15.00 C ATOM 238 CZ TYR A 446 2.616 -6.633 6.631 1.00 15.00 C ATOM 239 OH TYR A 446 1.998 -7.453 7.548 1.00 15.00 O ATOM 0 H TYR A 446 3.480 -2.540 5.760 1.00 15.00 H new ATOM 0 HA TYR A 446 4.820 -2.045 3.168 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.410 -4.493 2.778 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.631 -4.094 3.970 1.00 15.00 H new ATOM 0 HD1 TYR A 446 5.109 -4.391 6.425 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.464 -5.773 3.383 1.00 15.00 H new ATOM 0 HE1 TYR A 446 4.005 -5.857 8.052 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.357 -7.238 5.014 1.00 15.00 H new ATOM 0 HH TYR A 446 1.275 -7.948 7.109 1.00 15.00 H new ATOM 249 N TYR A 447 2.737 -1.761 1.964 1.00 15.00 N ATOM 250 CA TYR A 447 1.530 -1.512 1.201 1.00 15.00 C ATOM 251 C TYR A 447 1.321 -2.619 0.182 1.00 15.00 C ATOM 252 O TYR A 447 2.142 -2.818 -0.716 1.00 15.00 O ATOM 253 CB TYR A 447 1.617 -0.151 0.503 1.00 15.00 C ATOM 254 CG TYR A 447 1.677 1.023 1.458 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.843 1.328 2.151 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.564 1.828 1.667 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.898 2.396 3.023 1.00 15.00 C ATOM 258 CE2 TYR A 447 0.611 2.900 2.538 1.00 15.00 C ATOM 259 CZ TYR A 447 1.779 3.178 3.214 1.00 15.00 C ATOM 260 OH TYR A 447 1.830 4.241 4.084 1.00 15.00 O ATOM 0 H TYR A 447 3.579 -1.356 1.554 1.00 15.00 H new ATOM 0 HA TYR A 447 0.678 -1.498 1.881 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.502 -0.135 -0.133 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.753 -0.032 -0.150 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.722 0.718 2.004 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.354 1.612 1.140 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.813 2.618 3.553 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -0.263 3.516 2.688 1.00 15.00 H new ATOM 0 HH TYR A 447 1.184 4.102 4.808 1.00 15.00 H new ATOM 270 N TYR A 448 0.236 -3.351 0.348 1.00 15.00 N ATOM 271 CA TYR A 448 -0.101 -4.436 -0.554 1.00 15.00 C ATOM 272 C TYR A 448 -0.987 -3.919 -1.676 1.00 15.00 C ATOM 273 O TYR A 448 -2.033 -3.314 -1.425 1.00 15.00 O ATOM 274 CB TYR A 448 -0.811 -5.555 0.210 1.00 15.00 C ATOM 275 CG TYR A 448 -1.237 -6.719 -0.661 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.305 -7.627 -1.148 1.00 15.00 C ATOM 277 CD2 TYR A 448 -2.573 -6.909 -0.991 1.00 15.00 C ATOM 278 CE1 TYR A 448 -0.694 -8.692 -1.939 1.00 15.00 C ATOM 279 CE2 TYR A 448 -2.970 -7.970 -1.782 1.00 15.00 C ATOM 280 CZ TYR A 448 -2.026 -8.860 -2.254 1.00 15.00 C ATOM 281 OH TYR A 448 -2.419 -9.919 -3.040 1.00 15.00 O ATOM 0 H TYR A 448 -0.432 -3.212 1.106 1.00 15.00 H new ATOM 0 HA TYR A 448 0.816 -4.837 -0.985 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.149 -5.924 0.993 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.691 -5.143 0.704 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.739 -7.499 -0.905 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.314 -6.215 -0.623 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.043 -9.390 -2.309 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.013 -8.102 -2.030 1.00 15.00 H new ATOM 0 HH TYR A 448 -3.391 -9.891 -3.165 1.00 15.00 H new ATOM 291 N ASN A 449 -0.569 -4.146 -2.908 1.00 15.00 N ATOM 292 CA ASN A 449 -1.351 -3.709 -4.049 1.00 15.00 C ATOM 293 C ASN A 449 -1.810 -4.889 -4.879 1.00 15.00 C ATOM 294 O ASN A 449 -1.055 -5.833 -5.124 1.00 15.00 O ATOM 295 CB ASN A 449 -0.557 -2.733 -4.926 1.00 15.00 C ATOM 296 CG ASN A 449 0.615 -3.359 -5.674 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.155 -4.383 -5.279 1.00 15.00 O ATOM 298 ND2 ASN A 449 1.026 -2.729 -6.762 1.00 15.00 N ATOM 0 H ASN A 449 0.300 -4.626 -3.143 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.228 -3.192 -3.661 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.235 -2.283 -5.651 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.180 -1.925 -4.298 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.814 -3.095 -7.297 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.555 -1.877 -7.066 1.00 15.00 H new ATOM 305 N ASN A 450 -3.054 -4.820 -5.326 1.00 15.00 N ATOM 306 CA ASN A 450 -3.583 -5.788 -6.272 1.00 15.00 C ATOM 307 C ASN A 450 -3.058 -5.478 -7.670 1.00 15.00 C ATOM 308 O ASN A 450 -3.314 -6.212 -8.620 1.00 15.00 O ATOM 309 CB ASN A 450 -5.114 -5.767 -6.278 1.00 15.00 C ATOM 310 CG ASN A 450 -5.677 -4.405 -6.654 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.833 -4.086 -7.831 1.00 15.00 O ATOM 312 ND2 ASN A 450 -6.002 -3.598 -5.654 1.00 15.00 N ATOM 0 H ASN A 450 -3.719 -4.099 -5.046 1.00 15.00 H new ATOM 0 HA ASN A 450 -3.255 -6.782 -5.969 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -5.482 -6.515 -6.981 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.482 -6.049 -5.291 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -6.396 -2.678 -5.849 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.858 -3.897 -4.690 1.00 15.00 H new ATOM 319 N ARG A 451 -2.322 -4.374 -7.779 1.00 15.00 N ATOM 320 CA ARG A 451 -1.747 -3.959 -9.048 1.00 15.00 C ATOM 321 C ARG A 451 -0.684 -4.955 -9.512 1.00 15.00 C ATOM 322 O ARG A 451 -0.749 -5.459 -10.630 1.00 15.00 O ATOM 323 CB ARG A 451 -1.180 -2.542 -8.953 1.00 15.00 C ATOM 324 CG ARG A 451 -2.256 -1.471 -8.823 1.00 15.00 C ATOM 325 CD ARG A 451 -1.668 -0.070 -8.769 1.00 15.00 C ATOM 326 NE ARG A 451 -0.901 0.263 -9.968 1.00 15.00 N ATOM 327 CZ ARG A 451 -0.694 1.510 -10.396 1.00 15.00 C ATOM 328 NH1 ARG A 451 -1.261 2.539 -9.775 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 0.075 1.728 -11.453 1.00 15.00 N ATOM 0 H ARG A 451 -2.112 -3.752 -6.999 1.00 15.00 H new ATOM 0 HA ARG A 451 -2.540 -3.947 -9.795 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -0.512 -2.482 -8.094 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.579 -2.338 -9.839 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -2.942 -1.543 -9.667 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -2.840 -1.653 -7.921 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.473 0.654 -8.644 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -1.024 0.016 -7.894 1.00 15.00 H new ATOM 0 HE ARG A 451 -0.500 -0.503 -10.509 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.860 2.379 -8.965 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.098 3.489 -10.109 1.00 15.00 H new ATOM 0 HH21 ARG A 451 0.508 0.943 -11.939 1.00 15.00 H new ATOM 0 HH22 ARG A 451 0.234 2.681 -11.781 1.00 15.00 H new ATOM 343 N THR A 452 0.296 -5.229 -8.660 1.00 15.00 N ATOM 344 CA THR A 452 1.292 -6.255 -8.959 1.00 15.00 C ATOM 345 C THR A 452 1.193 -7.448 -7.989 1.00 15.00 C ATOM 346 O THR A 452 1.957 -8.410 -8.102 1.00 15.00 O ATOM 347 CB THR A 452 2.726 -5.669 -8.970 1.00 15.00 C ATOM 348 OG1 THR A 452 3.663 -6.648 -9.437 1.00 15.00 O ATOM 349 CG2 THR A 452 3.139 -5.179 -7.592 1.00 15.00 C ATOM 0 H THR A 452 0.424 -4.760 -7.763 1.00 15.00 H new ATOM 0 HA THR A 452 1.074 -6.626 -9.961 1.00 15.00 H new ATOM 0 HB THR A 452 2.726 -4.816 -9.649 1.00 15.00 H new ATOM 0 HG1 THR A 452 4.432 -6.681 -8.830 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.150 -4.775 -7.638 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.451 -4.400 -7.261 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.112 -6.010 -6.887 1.00 15.00 H new ATOM 357 N LEU A 453 0.240 -7.380 -7.041 1.00 15.00 N ATOM 358 CA LEU A 453 0.020 -8.447 -6.055 1.00 15.00 C ATOM 359 C LEU A 453 1.202 -8.550 -5.096 1.00 15.00 C ATOM 360 O LEU A 453 1.538 -9.636 -4.616 1.00 15.00 O ATOM 361 CB LEU A 453 -0.225 -9.802 -6.744 1.00 15.00 C ATOM 362 CG LEU A 453 -1.588 -9.969 -7.440 1.00 15.00 C ATOM 363 CD1 LEU A 453 -1.663 -9.158 -8.728 1.00 15.00 C ATOM 364 CD2 LEU A 453 -1.861 -11.437 -7.724 1.00 15.00 C ATOM 0 H LEU A 453 -0.394 -6.588 -6.940 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.872 -8.189 -5.484 1.00 15.00 H new ATOM 0 HB2 LEU A 453 0.560 -9.958 -7.484 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -0.121 -10.590 -5.998 1.00 15.00 H new ATOM 0 HG LEU A 453 -2.354 -9.590 -6.763 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.639 -9.301 -9.191 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.520 -8.101 -8.502 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -0.884 -9.491 -9.414 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -2.828 -11.539 -8.216 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -1.080 -11.833 -8.373 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -1.871 -11.993 -6.787 1.00 15.00 H new ATOM 376 N GLU A 454 1.784 -7.406 -4.759 1.00 15.00 N ATOM 377 CA GLU A 454 3.013 -7.383 -3.966 1.00 15.00 C ATOM 378 C GLU A 454 2.967 -6.289 -2.903 1.00 15.00 C ATOM 379 O GLU A 454 2.324 -5.258 -3.083 1.00 15.00 O ATOM 380 CB GLU A 454 4.232 -7.182 -4.873 1.00 15.00 C ATOM 381 CG GLU A 454 4.432 -8.306 -5.881 1.00 15.00 C ATOM 382 CD GLU A 454 5.631 -8.088 -6.778 1.00 15.00 C ATOM 383 OE1 GLU A 454 5.580 -7.190 -7.644 1.00 15.00 O ATOM 384 OE2 GLU A 454 6.629 -8.824 -6.639 1.00 15.00 O1- ATOM 0 H GLU A 454 1.430 -6.486 -5.019 1.00 15.00 H new ATOM 0 HA GLU A 454 3.100 -8.345 -3.461 1.00 15.00 H new ATOM 0 HB2 GLU A 454 4.124 -6.239 -5.409 1.00 15.00 H new ATOM 0 HB3 GLU A 454 5.125 -7.097 -4.254 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.551 -9.249 -5.347 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.537 -8.399 -6.496 1.00 15.00 H new ATOM 391 N SER A 455 3.649 -6.522 -1.793 1.00 15.00 N ATOM 392 CA SER A 455 3.712 -5.543 -0.717 1.00 15.00 C ATOM 393 C SER A 455 5.052 -4.811 -0.727 1.00 15.00 C ATOM 394 O SER A 455 6.106 -5.432 -0.600 1.00 15.00 O ATOM 395 CB SER A 455 3.500 -6.238 0.627 1.00 15.00 C ATOM 396 OG SER A 455 2.293 -6.982 0.616 1.00 15.00 O ATOM 0 H SER A 455 4.168 -7.381 -1.612 1.00 15.00 H new ATOM 0 HA SER A 455 2.922 -4.807 -0.869 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.340 -6.900 0.837 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.470 -5.497 1.426 1.00 15.00 H new ATOM 0 HG SER A 455 2.172 -7.422 1.483 1.00 15.00 H new ATOM 402 N THR A 456 5.005 -3.495 -0.884 1.00 15.00 N ATOM 403 CA THR A 456 6.216 -2.683 -0.893 1.00 15.00 C ATOM 404 C THR A 456 6.230 -1.738 0.309 1.00 15.00 C ATOM 405 O THR A 456 5.184 -1.261 0.737 1.00 15.00 O ATOM 406 CB THR A 456 6.345 -1.881 -2.211 1.00 15.00 C ATOM 407 OG1 THR A 456 7.585 -1.163 -2.233 1.00 15.00 O ATOM 408 CG2 THR A 456 5.188 -0.909 -2.389 1.00 15.00 C ATOM 0 H THR A 456 4.142 -2.966 -1.007 1.00 15.00 H new ATOM 0 HA THR A 456 7.072 -3.355 -0.825 1.00 15.00 H new ATOM 0 HB THR A 456 6.320 -2.594 -3.035 1.00 15.00 H new ATOM 0 HG1 THR A 456 7.811 -0.929 -3.157 1.00 15.00 H new ATOM 0 HG21 THR A 456 5.312 -0.363 -3.324 1.00 15.00 H new ATOM 0 HG22 THR A 456 4.249 -1.462 -2.413 1.00 15.00 H new ATOM 0 HG23 THR A 456 5.173 -0.205 -1.557 1.00 15.00 H new ATOM 416 N PHE A 457 7.410 -1.470 0.851 1.00 15.00 N ATOM 417 CA PHE A 457 7.525 -0.684 2.079 1.00 15.00 C ATOM 418 C PHE A 457 7.616 0.811 1.779 1.00 15.00 C ATOM 419 O PHE A 457 7.713 1.635 2.691 1.00 15.00 O ATOM 420 CB PHE A 457 8.743 -1.142 2.889 1.00 15.00 C ATOM 421 CG PHE A 457 8.660 -2.573 3.354 1.00 15.00 C ATOM 422 CD1 PHE A 457 9.096 -3.606 2.539 1.00 15.00 C ATOM 423 CD2 PHE A 457 8.147 -2.886 4.605 1.00 15.00 C ATOM 424 CE1 PHE A 457 9.021 -4.920 2.959 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.071 -4.200 5.030 1.00 15.00 C ATOM 426 CZ PHE A 457 8.507 -5.217 4.206 1.00 15.00 C ATOM 0 H PHE A 457 8.300 -1.783 0.464 1.00 15.00 H new ATOM 0 HA PHE A 457 6.624 -0.850 2.669 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.639 -1.019 2.281 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.855 -0.493 3.758 1.00 15.00 H new ATOM 0 HD1 PHE A 457 9.500 -3.381 1.563 1.00 15.00 H new ATOM 0 HD2 PHE A 457 7.803 -2.094 5.254 1.00 15.00 H new ATOM 0 HE1 PHE A 457 9.364 -5.714 2.313 1.00 15.00 H new ATOM 0 HE2 PHE A 457 7.671 -4.430 6.006 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.446 -6.244 4.536 1.00 15.00 H new ATOM 436 N GLU A 458 7.578 1.160 0.501 1.00 15.00 N ATOM 437 CA GLU A 458 7.632 2.556 0.089 1.00 15.00 C ATOM 438 C GLU A 458 6.233 3.054 -0.255 1.00 15.00 C ATOM 439 O GLU A 458 5.386 2.280 -0.702 1.00 15.00 O ATOM 440 CB GLU A 458 8.564 2.724 -1.114 1.00 15.00 C ATOM 441 CG GLU A 458 8.093 1.991 -2.356 1.00 15.00 C ATOM 442 CD GLU A 458 9.057 2.129 -3.508 1.00 15.00 C ATOM 443 OE1 GLU A 458 8.999 3.155 -4.220 1.00 15.00 O1- ATOM 444 OE2 GLU A 458 9.877 1.213 -3.714 1.00 15.00 O ATOM 0 H GLU A 458 7.510 0.495 -0.270 1.00 15.00 H new ATOM 0 HA GLU A 458 8.025 3.148 0.916 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.659 3.785 -1.343 1.00 15.00 H new ATOM 0 HB3 GLU A 458 9.558 2.365 -0.846 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.960 0.935 -2.122 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.118 2.377 -2.654 1.00 15.00 H new ATOM 451 N LYS A 459 5.994 4.343 -0.051 1.00 15.00 N ATOM 452 CA LYS A 459 4.681 4.926 -0.301 1.00 15.00 C ATOM 453 C LYS A 459 4.560 5.430 -1.743 1.00 15.00 C ATOM 454 O LYS A 459 5.222 6.398 -2.126 1.00 15.00 O ATOM 455 CB LYS A 459 4.416 6.073 0.678 1.00 15.00 C ATOM 456 CG LYS A 459 4.466 5.648 2.135 1.00 15.00 C ATOM 457 CD LYS A 459 4.150 6.805 3.065 1.00 15.00 C ATOM 458 CE LYS A 459 4.205 6.379 4.522 1.00 15.00 C ATOM 459 NZ LYS A 459 3.893 7.506 5.434 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.692 5.005 0.287 1.00 15.00 H new ATOM 0 HA LYS A 459 3.935 4.146 -0.151 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.152 6.860 0.512 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.437 6.502 0.466 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.754 4.840 2.304 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.456 5.254 2.366 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.860 7.615 2.894 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.159 7.197 2.836 1.00 15.00 H new ATOM 0 HE2 LYS A 459 3.497 5.567 4.691 1.00 15.00 H new ATOM 0 HE3 LYS A 459 5.197 5.990 4.750 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.940 7.178 6.420 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 4.583 8.270 5.290 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.936 7.861 5.233 1.00 15.00 H new ATOM 473 N PRO A 460 3.743 4.758 -2.576 1.00 15.00 N ATOM 474 CA PRO A 460 3.456 5.205 -3.941 1.00 15.00 C ATOM 475 C PRO A 460 2.412 6.322 -3.967 1.00 15.00 C ATOM 476 O PRO A 460 1.415 6.273 -3.243 1.00 15.00 O ATOM 477 CB PRO A 460 2.904 3.948 -4.635 1.00 15.00 C ATOM 478 CG PRO A 460 3.015 2.843 -3.636 1.00 15.00 C ATOM 479 CD PRO A 460 3.058 3.495 -2.285 1.00 15.00 C ATOM 0 HA PRO A 460 4.341 5.615 -4.427 1.00 15.00 H new ATOM 0 HB2 PRO A 460 1.868 4.095 -4.941 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.473 3.718 -5.536 1.00 15.00 H new ATOM 0 HG2 PRO A 460 2.166 2.164 -3.712 1.00 15.00 H new ATOM 0 HG3 PRO A 460 3.913 2.251 -3.810 1.00 15.00 H new ATOM 0 HD2 PRO A 460 2.060 3.657 -1.878 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.604 2.893 -1.559 1.00 15.00 H new ATOM 487 N GLN A 461 2.622 7.300 -4.839 1.00 15.00 N ATOM 488 CA GLN A 461 1.755 8.478 -4.905 1.00 15.00 C ATOM 489 C GLN A 461 0.458 8.200 -5.669 1.00 15.00 C ATOM 490 O GLN A 461 -0.327 9.115 -5.918 1.00 15.00 O ATOM 491 CB GLN A 461 2.489 9.636 -5.580 1.00 15.00 C ATOM 492 CG GLN A 461 3.700 10.141 -4.814 1.00 15.00 C ATOM 493 CD GLN A 461 4.278 11.398 -5.433 1.00 15.00 C ATOM 494 OE1 GLN A 461 3.552 12.200 -6.024 1.00 15.00 O ATOM 495 NE2 GLN A 461 5.580 11.585 -5.294 1.00 15.00 N ATOM 0 H GLN A 461 3.387 7.304 -5.514 1.00 15.00 H new ATOM 0 HA GLN A 461 1.497 8.740 -3.879 1.00 15.00 H new ATOM 0 HB2 GLN A 461 2.808 9.319 -6.573 1.00 15.00 H new ATOM 0 HB3 GLN A 461 1.791 10.462 -5.718 1.00 15.00 H new ATOM 0 HG2 GLN A 461 3.418 10.342 -3.781 1.00 15.00 H new ATOM 0 HG3 GLN A 461 4.464 9.364 -4.790 1.00 15.00 H new ATOM 0 HE21 GLN A 461 6.144 10.896 -4.797 1.00 15.00 H new ATOM 0 HE22 GLN A 461 6.020 12.419 -5.684 1.00 15.00 H new ATOM 504 N GLU A 462 0.227 6.946 -6.029 1.00 15.00 N ATOM 505 CA GLU A 462 -0.957 6.585 -6.808 1.00 15.00 C ATOM 506 C GLU A 462 -2.158 6.377 -5.902 1.00 15.00 C ATOM 507 O GLU A 462 -3.287 6.219 -6.372 1.00 15.00 O ATOM 508 CB GLU A 462 -0.698 5.317 -7.615 1.00 15.00 C ATOM 509 CG GLU A 462 0.501 5.428 -8.524 1.00 15.00 C ATOM 510 CD GLU A 462 0.335 6.538 -9.539 1.00 15.00 C ATOM 511 OE1 GLU A 462 -0.307 6.298 -10.580 1.00 15.00 O ATOM 512 OE2 GLU A 462 0.816 7.661 -9.287 1.00 15.00 O1- ATOM 0 H GLU A 462 0.838 6.162 -5.798 1.00 15.00 H new ATOM 0 HA GLU A 462 -1.172 7.407 -7.491 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -0.551 4.482 -6.930 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -1.580 5.088 -8.213 1.00 15.00 H new ATOM 0 HG2 GLU A 462 1.394 5.612 -7.927 1.00 15.00 H new ATOM 0 HG3 GLU A 462 0.653 4.481 -9.042 1.00 15.00 H new ATOM 519 N LEU A 463 -1.904 6.363 -4.606 1.00 15.00 N ATOM 520 CA LEU A 463 -2.947 6.131 -3.627 1.00 15.00 C ATOM 521 C LEU A 463 -3.878 7.337 -3.574 1.00 15.00 C ATOM 522 O LEU A 463 -3.466 8.440 -3.207 1.00 15.00 O ATOM 523 CB LEU A 463 -2.304 5.844 -2.265 1.00 15.00 C ATOM 524 CG LEU A 463 -3.197 5.162 -1.216 1.00 15.00 C ATOM 525 CD1 LEU A 463 -2.359 4.692 -0.041 1.00 15.00 C ATOM 526 CD2 LEU A 463 -4.300 6.091 -0.726 1.00 15.00 C ATOM 0 H LEU A 463 -0.977 6.511 -4.206 1.00 15.00 H new ATOM 0 HA LEU A 463 -3.546 5.265 -3.908 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -1.427 5.217 -2.427 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -1.949 6.787 -1.850 1.00 15.00 H new ATOM 0 HG LEU A 463 -3.669 4.303 -1.693 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -3.003 4.211 0.695 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -1.611 3.980 -0.389 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -1.861 5.547 0.416 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -4.910 5.573 0.014 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -3.855 6.977 -0.274 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -4.926 6.389 -1.568 1.00 15.00 H new ATOM 538 N LYS A 464 -5.123 7.123 -3.973 1.00 15.00 N ATOM 539 CA LYS A 464 -6.104 8.190 -4.028 1.00 15.00 C ATOM 540 C LYS A 464 -7.380 7.766 -3.301 1.00 15.00 C ATOM 541 O LYS A 464 -7.527 8.112 -2.109 1.00 15.00 O ATOM 542 CB LYS A 464 -6.379 8.570 -5.493 1.00 15.00 C ATOM 543 CG LYS A 464 -6.777 7.395 -6.383 1.00 15.00 C ATOM 544 CD LYS A 464 -6.912 7.810 -7.840 1.00 15.00 C ATOM 545 CE LYS A 464 -5.555 7.949 -8.513 1.00 15.00 C ATOM 546 NZ LYS A 464 -4.842 6.644 -8.607 1.00 15.00 N1+ ATOM 547 OXT LYS A 464 -8.209 7.063 -3.902 1.00 15.00 O ATOM 0 H LYS A 464 -5.477 6.212 -4.265 1.00 15.00 H new ATOM 0 HA LYS A 464 -5.715 9.074 -3.522 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -7.173 9.316 -5.520 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -5.487 9.039 -5.908 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -6.030 6.605 -6.298 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -7.722 6.979 -6.035 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -7.510 7.072 -8.375 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -7.447 8.758 -7.900 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -5.687 8.363 -9.513 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -4.944 8.657 -7.953 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -4.423 6.545 -9.554 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -4.090 6.607 -7.889 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -5.515 5.868 -8.444 1.00 15.00 H new TER 561 LYS A 464