USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 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 Single : A 436 THR OG1 : rot 78:sc= 0.0175 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 180:sc=-0.00415 USER MOD Single : A 444 LYS NZ :NH3+ 139:sc= -1.5 (180deg=-3.58!) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= -0.704 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -3.46! C(o=-3.5!,f=-6.6!) USER MOD Single : A 450 ASN : amide:sc= -0.345 X(o=-0.34,f=-0.095) USER MOD Single : A 452 THR OG1 : rot -83:sc= -1.95! USER MOD Single : A 455 SER OG : rot 180:sc= -0.0518 USER MOD Single : A 456 THR OG1 : rot 180:sc= -1.16 USER MOD Single : A 459 LYS NZ :NH3+ -134:sc= -1.86 (180deg=-4.52!) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -2.401 5.245 -0.859 1.00 15.00 N ATOM 54 CA TRP A 435 -2.347 3.813 -0.586 1.00 15.00 C ATOM 55 C TRP A 435 -2.482 3.570 0.911 1.00 15.00 C ATOM 56 O TRP A 435 -2.013 4.379 1.713 1.00 15.00 O ATOM 57 CB TRP A 435 -1.006 3.251 -1.103 1.00 15.00 C ATOM 58 CG TRP A 435 -0.579 3.890 -2.394 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.095 5.069 -2.533 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.819 3.412 -3.726 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.249 5.372 -3.857 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.296 4.372 -4.610 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.434 2.277 -4.258 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.375 4.234 -5.991 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.517 2.144 -5.630 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.992 3.119 -6.480 1.00 15.00 C ATOM 0 HA TRP A 435 -3.168 3.307 -1.095 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -0.234 3.409 -0.350 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.097 2.174 -1.246 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.455 5.675 -1.715 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.699 6.211 -4.224 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.838 1.516 -3.607 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.037 4.982 -6.653 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.995 1.272 -6.052 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.076 2.988 -7.549 1.00 15.00 H new ATOM 77 N THR A 436 -3.112 2.469 1.294 1.00 15.00 N ATOM 78 CA THR A 436 -3.163 2.099 2.684 1.00 15.00 C ATOM 79 C THR A 436 -1.960 1.231 2.989 1.00 15.00 C ATOM 80 O THR A 436 -1.768 0.194 2.336 1.00 15.00 O ATOM 81 CB THR A 436 -4.459 1.318 3.003 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.603 2.095 2.623 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.551 0.974 4.483 1.00 15.00 C ATOM 0 H THR A 436 -3.589 1.827 0.661 1.00 15.00 H new ATOM 0 HA THR A 436 -3.154 3.000 3.297 1.00 15.00 H new ATOM 0 HB THR A 436 -4.436 0.388 2.435 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.727 2.042 1.652 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.474 0.425 4.672 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.698 0.358 4.767 1.00 15.00 H new ATOM 0 HG23 THR A 436 -4.547 1.892 5.071 1.00 15.00 H new ATOM 91 N GLU A 437 -1.163 1.653 3.976 1.00 15.00 N ATOM 92 CA GLU A 437 0.031 0.921 4.359 1.00 15.00 C ATOM 93 C GLU A 437 -0.376 -0.078 5.406 1.00 15.00 C ATOM 94 O GLU A 437 -0.661 0.267 6.554 1.00 15.00 O ATOM 95 CB GLU A 437 1.125 1.828 4.938 1.00 15.00 C ATOM 96 CG GLU A 437 1.506 3.022 4.077 1.00 15.00 C ATOM 97 CD GLU A 437 0.522 4.168 4.188 1.00 15.00 C ATOM 98 OE1 GLU A 437 -0.295 4.166 5.139 1.00 15.00 O ATOM 99 OE2 GLU A 437 0.586 5.096 3.356 1.00 15.00 O1- ATOM 0 H GLU A 437 -1.330 2.500 4.520 1.00 15.00 H new ATOM 0 HA GLU A 437 0.448 0.448 3.470 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.793 2.194 5.910 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.018 1.227 5.111 1.00 15.00 H new ATOM 0 HG2 GLU A 437 2.497 3.371 4.368 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.572 2.706 3.036 1.00 15.00 H new ATOM 106 N TYR A 438 -0.443 -1.308 4.980 1.00 15.00 N ATOM 107 CA TYR A 438 -1.159 -2.316 5.706 1.00 15.00 C ATOM 108 C TYR A 438 -0.165 -3.382 6.135 1.00 15.00 C ATOM 109 O TYR A 438 0.144 -4.306 5.381 1.00 15.00 O ATOM 110 CB TYR A 438 -2.214 -2.832 4.733 1.00 15.00 C ATOM 111 CG TYR A 438 -3.506 -3.322 5.310 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.621 -3.896 6.568 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.646 -3.176 4.543 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.859 -4.313 7.036 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.867 -3.574 4.990 1.00 15.00 C ATOM 116 CZ TYR A 438 -5.982 -4.148 6.239 1.00 15.00 C ATOM 117 OH TYR A 438 -7.216 -4.549 6.695 1.00 15.00 O ATOM 0 H TYR A 438 -0.003 -1.639 4.121 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.646 -1.961 6.614 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.442 -2.032 4.029 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.772 -3.646 4.158 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.743 -4.019 7.185 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.565 -2.733 3.561 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.947 -4.763 8.014 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.742 -3.441 4.371 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.894 -4.360 6.013 1.00 15.00 H new ATOM 127 N LYS A 439 0.400 -3.181 7.318 1.00 15.00 N ATOM 128 CA LYS A 439 1.509 -3.991 7.783 1.00 15.00 C ATOM 129 C LYS A 439 1.184 -4.610 9.144 1.00 15.00 C ATOM 130 O LYS A 439 0.748 -3.904 10.055 1.00 15.00 O ATOM 131 CB LYS A 439 2.770 -3.132 7.911 1.00 15.00 C ATOM 132 CG LYS A 439 3.215 -2.482 6.610 1.00 15.00 C ATOM 133 CD LYS A 439 4.469 -1.644 6.819 1.00 15.00 C ATOM 134 CE LYS A 439 4.896 -0.931 5.546 1.00 15.00 C ATOM 135 NZ LYS A 439 6.108 -0.099 5.766 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.103 -2.458 7.974 1.00 15.00 H new ATOM 0 HA LYS A 439 1.680 -4.786 7.057 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.592 -2.352 8.651 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.582 -3.752 8.291 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.408 -3.251 5.862 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.414 -1.853 6.221 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.287 -0.909 7.603 1.00 15.00 H new ATOM 0 HD3 LYS A 439 5.280 -2.285 7.165 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.095 -1.666 4.766 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.081 -0.301 5.190 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 6.371 0.373 4.877 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 5.910 0.618 6.493 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 6.892 -0.705 6.082 1.00 15.00 H new ATOM 149 N THR A 440 1.396 -5.910 9.298 1.00 15.00 N ATOM 150 CA THR A 440 1.153 -6.566 10.564 1.00 15.00 C ATOM 151 C THR A 440 2.096 -7.752 10.724 1.00 15.00 C ATOM 152 O THR A 440 2.518 -8.348 9.727 1.00 15.00 O ATOM 153 CB THR A 440 -0.322 -7.007 10.721 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.475 -7.850 11.867 1.00 15.00 O ATOM 155 CG2 THR A 440 -0.821 -7.728 9.483 1.00 15.00 C ATOM 0 H THR A 440 1.736 -6.526 8.559 1.00 15.00 H new ATOM 0 HA THR A 440 1.350 -5.844 11.356 1.00 15.00 H new ATOM 0 HB THR A 440 -0.920 -6.106 10.856 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.414 -8.118 11.953 1.00 15.00 H new ATOM 0 HG21 THR A 440 -1.860 -8.023 9.628 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.749 -7.064 8.622 1.00 15.00 H new ATOM 0 HG23 THR A 440 -0.212 -8.615 9.309 1.00 15.00 H new ATOM 163 N ALA A 441 2.443 -8.068 11.973 1.00 15.00 N ATOM 164 CA ALA A 441 3.356 -9.171 12.289 1.00 15.00 C ATOM 165 C ALA A 441 2.823 -10.519 11.792 1.00 15.00 C ATOM 166 O ALA A 441 3.504 -11.541 11.887 1.00 15.00 O ATOM 167 CB ALA A 441 3.608 -9.230 13.788 1.00 15.00 C ATOM 0 H ALA A 441 2.100 -7.568 12.794 1.00 15.00 H new ATOM 0 HA ALA A 441 4.294 -8.977 11.769 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.287 -10.053 14.011 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.053 -8.292 14.119 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.664 -9.388 14.310 1.00 15.00 H new ATOM 173 N ASP A 442 1.601 -10.513 11.273 1.00 15.00 N ATOM 174 CA ASP A 442 1.027 -11.683 10.611 1.00 15.00 C ATOM 175 C ASP A 442 1.762 -11.970 9.293 1.00 15.00 C ATOM 176 O ASP A 442 1.588 -13.024 8.678 1.00 15.00 O ATOM 177 CB ASP A 442 -0.469 -11.448 10.358 1.00 15.00 C ATOM 178 CG ASP A 442 -1.118 -12.553 9.547 1.00 15.00 C ATOM 179 OD1 ASP A 442 -1.228 -13.689 10.056 1.00 15.00 O ATOM 180 OD2 ASP A 442 -1.526 -12.287 8.398 1.00 15.00 O1- ATOM 0 H ASP A 442 0.981 -9.703 11.298 1.00 15.00 H new ATOM 0 HA ASP A 442 1.144 -12.553 11.258 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.983 -11.358 11.315 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.598 -10.500 9.837 1.00 15.00 H new ATOM 185 N GLY A 443 2.608 -11.033 8.885 1.00 15.00 N ATOM 186 CA GLY A 443 3.332 -11.165 7.636 1.00 15.00 C ATOM 187 C GLY A 443 2.564 -10.564 6.484 1.00 15.00 C ATOM 188 O GLY A 443 2.411 -11.179 5.429 1.00 15.00 O ATOM 0 H GLY A 443 2.807 -10.177 9.402 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.302 -10.675 7.723 1.00 15.00 H new ATOM 0 HA3 GLY A 443 3.524 -12.219 7.436 1.00 15.00 H new ATOM 192 N LYS A 444 2.078 -9.350 6.692 1.00 15.00 N ATOM 193 CA LYS A 444 1.262 -8.668 5.703 1.00 15.00 C ATOM 194 C LYS A 444 1.930 -7.371 5.262 1.00 15.00 C ATOM 195 O LYS A 444 2.214 -6.500 6.088 1.00 15.00 O ATOM 196 CB LYS A 444 -0.125 -8.384 6.291 1.00 15.00 C ATOM 197 CG LYS A 444 -1.076 -7.669 5.342 1.00 15.00 C ATOM 198 CD LYS A 444 -2.417 -7.343 5.998 1.00 15.00 C ATOM 199 CE LYS A 444 -3.337 -8.560 6.082 1.00 15.00 C ATOM 200 NZ LYS A 444 -2.848 -9.594 7.037 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.237 -8.814 7.545 1.00 15.00 H new ATOM 0 HA LYS A 444 1.154 -9.308 4.827 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.577 -9.328 6.596 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -0.008 -7.781 7.191 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.612 -6.747 4.993 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.246 -8.292 4.464 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.242 -6.953 7.001 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -2.913 -6.555 5.432 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -4.333 -8.236 6.384 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.434 -9.005 5.092 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.651 -9.975 7.577 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -2.389 -10.364 6.510 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -2.163 -9.166 7.692 1.00 15.00 H new ATOM 214 N THR A 445 2.211 -7.270 3.969 1.00 15.00 N ATOM 215 CA THR A 445 2.713 -6.040 3.370 1.00 15.00 C ATOM 216 C THR A 445 1.809 -5.643 2.209 1.00 15.00 C ATOM 217 O THR A 445 2.011 -6.074 1.077 1.00 15.00 O ATOM 218 CB THR A 445 4.165 -6.201 2.873 1.00 15.00 C ATOM 219 OG1 THR A 445 5.005 -6.612 3.963 1.00 15.00 O ATOM 220 CG2 THR A 445 4.697 -4.903 2.270 1.00 15.00 C ATOM 0 H THR A 445 2.097 -8.037 3.307 1.00 15.00 H new ATOM 0 HA THR A 445 2.709 -5.261 4.132 1.00 15.00 H new ATOM 0 HB THR A 445 4.174 -6.961 2.092 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.926 -6.715 3.645 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.722 -5.053 1.930 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.073 -4.612 1.425 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.676 -4.116 3.024 1.00 15.00 H new ATOM 228 N LEU A 446 0.792 -4.856 2.511 1.00 15.00 N ATOM 229 CA LEU A 446 -0.245 -4.539 1.545 1.00 15.00 C ATOM 230 C LEU A 446 -0.411 -3.038 1.388 1.00 15.00 C ATOM 231 O LEU A 446 -0.495 -2.309 2.369 1.00 15.00 O ATOM 232 CB LEU A 446 -1.551 -5.204 2.009 1.00 15.00 C ATOM 233 CG LEU A 446 -2.873 -4.672 1.434 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.885 -4.595 -0.082 1.00 15.00 C ATOM 235 CD2 LEU A 446 -4.060 -5.473 1.951 1.00 15.00 C ATOM 0 H LEU A 446 0.662 -4.422 3.425 1.00 15.00 H new ATOM 0 HA LEU A 446 0.033 -4.923 0.564 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.487 -6.266 1.773 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.601 -5.121 3.095 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.964 -3.646 1.790 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.848 -4.211 -0.419 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -2.091 -3.929 -0.419 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.725 -5.590 -0.498 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.981 -5.073 1.527 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.949 -6.517 1.659 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -4.101 -5.403 3.038 1.00 15.00 H new ATOM 247 N TYR A 447 -0.421 -2.583 0.147 1.00 15.00 N ATOM 248 CA TYR A 447 -0.768 -1.210 -0.156 1.00 15.00 C ATOM 249 C TYR A 447 -2.043 -1.176 -0.994 1.00 15.00 C ATOM 250 O TYR A 447 -1.997 -1.271 -2.221 1.00 15.00 O ATOM 251 CB TYR A 447 0.372 -0.500 -0.897 1.00 15.00 C ATOM 252 CG TYR A 447 1.621 -0.269 -0.068 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.405 -1.330 0.376 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.021 1.019 0.259 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.549 -1.110 1.124 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.164 1.246 1.002 1.00 15.00 C ATOM 257 CZ TYR A 447 3.923 0.179 1.432 1.00 15.00 C ATOM 258 OH TYR A 447 5.061 0.403 2.173 1.00 15.00 O ATOM 0 H TYR A 447 -0.191 -3.150 -0.669 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.936 -0.682 0.783 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.639 -1.089 -1.774 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.009 0.462 -1.257 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.116 -2.342 0.133 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.429 1.859 -0.073 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.145 -1.944 1.464 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.461 2.256 1.245 1.00 15.00 H new ATOM 0 HH TYR A 447 5.183 1.367 2.301 1.00 15.00 H new ATOM 268 N TYR A 448 -3.184 -1.111 -0.318 1.00 15.00 N ATOM 269 CA TYR A 448 -4.487 -1.068 -1.002 1.00 15.00 C ATOM 270 C TYR A 448 -4.905 0.373 -1.296 1.00 15.00 C ATOM 271 O TYR A 448 -4.998 1.202 -0.390 1.00 15.00 O ATOM 272 CB TYR A 448 -5.550 -1.783 -0.150 1.00 15.00 C ATOM 273 CG TYR A 448 -6.996 -1.560 -0.579 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.520 -2.133 -1.741 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.844 -0.785 0.203 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.850 -1.936 -2.101 1.00 15.00 C ATOM 277 CE2 TYR A 448 -9.163 -0.583 -0.151 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.660 -1.158 -1.300 1.00 15.00 C ATOM 279 OH TYR A 448 -10.979 -0.961 -1.644 1.00 15.00 O ATOM 0 H TYR A 448 -3.242 -1.087 0.700 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.395 -1.586 -1.957 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.345 -2.853 -0.169 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.442 -1.456 0.884 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.883 -2.738 -2.369 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.463 -0.331 1.106 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.244 -2.388 -2.999 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.804 0.024 0.471 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.410 -0.390 -0.974 1.00 15.00 H new ATOM 289 N ASN A 449 -5.150 0.668 -2.571 1.00 15.00 N ATOM 290 CA ASN A 449 -5.510 2.021 -2.992 1.00 15.00 C ATOM 291 C ASN A 449 -6.634 2.009 -4.020 1.00 15.00 C ATOM 292 O ASN A 449 -6.736 1.099 -4.838 1.00 15.00 O ATOM 293 CB ASN A 449 -4.290 2.744 -3.539 1.00 15.00 C ATOM 294 CG ASN A 449 -4.582 4.152 -4.029 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.477 4.830 -3.538 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.799 4.614 -4.982 1.00 15.00 N ATOM 0 H ASN A 449 -5.106 -0.011 -3.331 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.875 2.558 -2.116 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.527 2.790 -2.761 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.872 2.162 -4.361 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.928 5.563 -5.333 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -3.063 4.023 -5.369 1.00 15.00 H new ATOM 303 N ASN A 450 -7.422 3.077 -4.009 1.00 15.00 N ATOM 304 CA ASN A 450 -8.692 3.140 -4.711 1.00 15.00 C ATOM 305 C ASN A 450 -8.487 3.592 -6.145 1.00 15.00 C ATOM 306 O ASN A 450 -9.452 3.741 -6.888 1.00 15.00 O ATOM 307 CB ASN A 450 -9.651 4.095 -3.987 1.00 15.00 C ATOM 308 CG ASN A 450 -9.138 5.527 -3.939 1.00 15.00 C ATOM 309 OD1 ASN A 450 -9.405 6.325 -4.836 1.00 15.00 O ATOM 310 ND2 ASN A 450 -8.392 5.860 -2.894 1.00 15.00 N ATOM 0 H ASN A 450 -7.191 3.933 -3.505 1.00 15.00 H new ATOM 0 HA ASN A 450 -9.130 2.142 -4.722 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.619 4.078 -4.488 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.812 3.738 -2.970 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.018 6.806 -2.815 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.192 5.170 -2.170 1.00 15.00 H new ATOM 317 N ARG A 451 -7.219 3.826 -6.502 1.00 15.00 N ATOM 318 CA ARG A 451 -6.832 4.096 -7.909 1.00 15.00 C ATOM 319 C ARG A 451 -7.684 3.293 -8.888 1.00 15.00 C ATOM 320 O ARG A 451 -8.572 3.820 -9.557 1.00 15.00 O ATOM 321 CB ARG A 451 -5.371 3.761 -8.154 1.00 15.00 C ATOM 322 CG ARG A 451 -4.435 4.929 -7.908 1.00 15.00 C ATOM 323 CD ARG A 451 -3.026 4.618 -8.380 1.00 15.00 C ATOM 324 NE ARG A 451 -2.978 4.279 -9.801 1.00 15.00 N ATOM 325 CZ ARG A 451 -2.377 3.195 -10.287 1.00 15.00 C ATOM 326 NH1 ARG A 451 -1.790 2.337 -9.464 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -2.358 2.971 -11.592 1.00 15.00 N ATOM 0 H ARG A 451 -6.439 3.836 -5.845 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.996 5.161 -8.076 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.083 2.932 -7.508 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.252 3.420 -9.182 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.808 5.812 -8.427 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.420 5.168 -6.845 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.384 5.479 -8.192 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.625 3.789 -7.797 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.432 4.911 -10.460 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.799 2.507 -8.458 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.330 1.507 -9.837 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.805 3.630 -12.229 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.896 2.139 -11.960 1.00 15.00 H new ATOM 341 N THR A 452 -7.384 2.014 -8.958 1.00 15.00 N ATOM 342 CA THR A 452 -8.169 1.050 -9.706 1.00 15.00 C ATOM 343 C THR A 452 -8.672 -0.013 -8.740 1.00 15.00 C ATOM 344 O THR A 452 -9.367 -0.956 -9.123 1.00 15.00 O ATOM 345 CB THR A 452 -7.321 0.396 -10.810 1.00 15.00 C ATOM 346 OG1 THR A 452 -6.073 -0.041 -10.260 1.00 15.00 O ATOM 347 CG2 THR A 452 -7.056 1.372 -11.944 1.00 15.00 C ATOM 0 H THR A 452 -6.575 1.606 -8.490 1.00 15.00 H new ATOM 0 HA THR A 452 -9.009 1.556 -10.183 1.00 15.00 H new ATOM 0 HB THR A 452 -7.873 -0.456 -11.207 1.00 15.00 H new ATOM 0 HG1 THR A 452 -5.446 0.712 -10.232 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.455 0.884 -12.711 1.00 15.00 H new ATOM 0 HG22 THR A 452 -8.004 1.694 -12.376 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.520 2.239 -11.560 1.00 15.00 H new ATOM 355 N LEU A 453 -8.294 0.192 -7.474 1.00 15.00 N ATOM 356 CA LEU A 453 -8.278 -0.837 -6.437 1.00 15.00 C ATOM 357 C LEU A 453 -7.056 -1.698 -6.640 1.00 15.00 C ATOM 358 O LEU A 453 -7.087 -2.922 -6.500 1.00 15.00 O ATOM 359 CB LEU A 453 -9.547 -1.690 -6.375 1.00 15.00 C ATOM 360 CG LEU A 453 -10.763 -1.012 -5.745 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.640 -2.053 -5.075 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.348 0.056 -4.743 1.00 15.00 C ATOM 0 H LEU A 453 -7.983 1.103 -7.137 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.242 -0.329 -5.473 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.808 -1.997 -7.388 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.327 -2.598 -5.813 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.327 -0.519 -6.537 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.506 -1.565 -4.627 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.975 -2.778 -5.817 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -11.070 -2.564 -4.299 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -11.237 0.518 -4.314 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.757 -0.400 -3.949 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.752 0.816 -5.248 1.00 15.00 H new ATOM 374 N GLU A 454 -5.960 -1.019 -6.921 1.00 15.00 N ATOM 375 CA GLU A 454 -4.700 -1.671 -7.169 1.00 15.00 C ATOM 376 C GLU A 454 -3.971 -1.821 -5.852 1.00 15.00 C ATOM 377 O GLU A 454 -3.667 -0.836 -5.171 1.00 15.00 O ATOM 378 CB GLU A 454 -3.867 -0.861 -8.166 1.00 15.00 C ATOM 379 CG GLU A 454 -2.636 -1.591 -8.677 1.00 15.00 C ATOM 380 CD GLU A 454 -1.935 -0.829 -9.780 1.00 15.00 C ATOM 381 OE1 GLU A 454 -2.414 -0.862 -10.932 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -0.913 -0.172 -9.496 1.00 15.00 O ATOM 0 H GLU A 454 -5.924 -0.001 -6.982 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.869 -2.655 -7.606 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.496 -0.591 -9.015 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.555 0.070 -7.692 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.942 -1.752 -7.852 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.926 -2.575 -9.046 1.00 15.00 H new ATOM 389 N SER A 455 -3.757 -3.059 -5.472 1.00 15.00 N ATOM 390 CA SER A 455 -3.105 -3.363 -4.227 1.00 15.00 C ATOM 391 C SER A 455 -1.679 -3.812 -4.488 1.00 15.00 C ATOM 392 O SER A 455 -1.450 -4.874 -5.066 1.00 15.00 O ATOM 393 CB SER A 455 -3.883 -4.449 -3.500 1.00 15.00 C ATOM 394 OG SER A 455 -5.238 -4.068 -3.325 1.00 15.00 O ATOM 0 H SER A 455 -4.030 -3.877 -6.016 1.00 15.00 H new ATOM 0 HA SER A 455 -3.077 -2.471 -3.601 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.833 -5.379 -4.066 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.427 -4.641 -2.529 1.00 15.00 H new ATOM 0 HG SER A 455 -5.720 -4.781 -2.857 1.00 15.00 H new ATOM 400 N THR A 456 -0.731 -2.989 -4.096 1.00 15.00 N ATOM 401 CA THR A 456 0.665 -3.313 -4.280 1.00 15.00 C ATOM 402 C THR A 456 1.206 -4.068 -3.073 1.00 15.00 C ATOM 403 O THR A 456 1.230 -3.555 -1.957 1.00 15.00 O ATOM 404 CB THR A 456 1.503 -2.046 -4.544 1.00 15.00 C ATOM 405 OG1 THR A 456 0.868 -0.907 -3.948 1.00 15.00 O ATOM 406 CG2 THR A 456 1.680 -1.808 -6.037 1.00 15.00 C ATOM 0 H THR A 456 -0.903 -2.089 -3.647 1.00 15.00 H new ATOM 0 HA THR A 456 0.744 -3.957 -5.156 1.00 15.00 H new ATOM 0 HB THR A 456 2.487 -2.192 -4.098 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.406 -0.106 -4.118 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.275 -0.908 -6.194 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.189 -2.662 -6.484 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.703 -1.683 -6.504 1.00 15.00 H new ATOM 414 N TRP A 457 1.605 -5.305 -3.304 1.00 15.00 N ATOM 415 CA TRP A 457 2.173 -6.139 -2.257 1.00 15.00 C ATOM 416 C TRP A 457 3.682 -6.091 -2.370 1.00 15.00 C ATOM 417 O TRP A 457 4.421 -6.822 -1.712 1.00 15.00 O ATOM 418 CB TRP A 457 1.587 -7.553 -2.354 1.00 15.00 C ATOM 419 CG TRP A 457 0.124 -7.501 -2.043 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.877 -7.115 -2.888 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.498 -7.779 -0.785 1.00 15.00 C ATOM 422 NE1 TRP A 457 -2.073 -7.096 -2.220 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.867 -7.501 -0.931 1.00 15.00 C ATOM 424 CE3 TRP A 457 -0.037 -8.225 0.454 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.769 -7.635 0.117 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.947 -8.373 1.486 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.292 -8.065 1.316 1.00 15.00 C ATOM 0 H TRP A 457 1.546 -5.759 -4.215 1.00 15.00 H new ATOM 0 HA TRP A 457 1.914 -5.772 -1.264 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.744 -7.957 -3.354 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.096 -8.219 -1.657 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.745 -6.862 -3.930 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.971 -6.824 -2.620 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.008 -8.450 0.605 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.816 -7.405 -0.016 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.605 -8.736 2.444 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.970 -8.169 2.150 1.00 15.00 H new ATOM 438 N GLU A 458 4.100 -5.163 -3.211 1.00 15.00 N ATOM 439 CA GLU A 458 5.475 -4.749 -3.354 1.00 15.00 C ATOM 440 C GLU A 458 5.539 -3.260 -3.024 1.00 15.00 C ATOM 441 O GLU A 458 4.718 -2.483 -3.516 1.00 15.00 O ATOM 442 CB GLU A 458 5.928 -5.011 -4.788 1.00 15.00 C ATOM 443 CG GLU A 458 4.994 -4.399 -5.814 1.00 15.00 C ATOM 444 CD GLU A 458 5.158 -4.992 -7.191 1.00 15.00 C ATOM 445 OE1 GLU A 458 6.024 -4.511 -7.951 1.00 15.00 O ATOM 446 OE2 GLU A 458 4.410 -5.937 -7.527 1.00 15.00 O1- ATOM 0 H GLU A 458 3.466 -4.662 -3.833 1.00 15.00 H new ATOM 0 HA GLU A 458 6.133 -5.303 -2.685 1.00 15.00 H new ATOM 0 HB2 GLU A 458 6.931 -4.607 -4.928 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.991 -6.086 -4.955 1.00 15.00 H new ATOM 0 HG2 GLU A 458 3.964 -4.536 -5.486 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.172 -3.325 -5.864 1.00 15.00 H new ATOM 453 N LYS A 459 6.479 -2.865 -2.186 1.00 15.00 N ATOM 454 CA LYS A 459 6.532 -1.489 -1.712 1.00 15.00 C ATOM 455 C LYS A 459 6.825 -0.499 -2.838 1.00 15.00 C ATOM 456 O LYS A 459 7.823 -0.625 -3.548 1.00 15.00 O ATOM 457 CB LYS A 459 7.546 -1.362 -0.585 1.00 15.00 C ATOM 458 CG LYS A 459 6.980 -1.857 0.733 1.00 15.00 C ATOM 459 CD LYS A 459 7.985 -1.843 1.871 1.00 15.00 C ATOM 460 CE LYS A 459 8.431 -0.438 2.277 1.00 15.00 C ATOM 461 NZ LYS A 459 9.292 0.220 1.255 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.213 -3.471 -1.820 1.00 15.00 H new ATOM 0 HA LYS A 459 5.545 -1.233 -1.326 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.441 -1.932 -0.834 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.849 -0.320 -0.483 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.125 -1.238 1.007 1.00 15.00 H new ATOM 0 HG3 LYS A 459 6.608 -2.873 0.600 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.548 -2.341 2.737 1.00 15.00 H new ATOM 0 HD3 LYS A 459 8.861 -2.423 1.578 1.00 15.00 H new ATOM 0 HE2 LYS A 459 7.550 0.179 2.453 1.00 15.00 H new ATOM 0 HE3 LYS A 459 8.975 -0.494 3.220 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 10.114 0.654 1.721 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 9.618 -0.489 0.567 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 8.746 0.955 0.762 1.00 15.00 H new ATOM 475 N PRO A 460 5.944 0.507 -3.002 1.00 15.00 N ATOM 476 CA PRO A 460 6.046 1.503 -4.056 1.00 15.00 C ATOM 477 C PRO A 460 6.779 2.766 -3.597 1.00 15.00 C ATOM 478 O PRO A 460 7.376 2.788 -2.519 1.00 15.00 O ATOM 479 CB PRO A 460 4.575 1.796 -4.348 1.00 15.00 C ATOM 480 CG PRO A 460 3.874 1.625 -3.036 1.00 15.00 C ATOM 481 CD PRO A 460 4.760 0.763 -2.162 1.00 15.00 C ATOM 0 HA PRO A 460 6.619 1.160 -4.918 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.444 2.806 -4.736 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.179 1.112 -5.099 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.695 2.592 -2.567 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.901 1.155 -3.178 1.00 15.00 H new ATOM 0 HD2 PRO A 460 5.029 1.274 -1.238 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.262 -0.165 -1.880 1.00 15.00 H new