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 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+ -128:sc= -0.463 (180deg=-2.34!) USER MOD Single : A 440 THR OG1 : rot 154:sc= -0.603 USER MOD Single : A 444 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0533) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 150:sc= -0.236 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -3.01! C(o=-3!,f=-5.1!) USER MOD Single : A 450 ASN : amide:sc= -0.0432 X(o=-0.043,f=-0.27) USER MOD Single : A 452 THR OG1 : rot -38:sc= 0.371 USER MOD Single : A 455 SER OG : rot 180:sc= -0.537 USER MOD Single : A 456 THR OG1 : rot -140:sc= -2.32! USER MOD Single : A 459 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.0318) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -0.971 5.285 -1.037 1.00 15.00 N ATOM 54 CA TRP A 435 -1.227 3.875 -0.789 1.00 15.00 C ATOM 55 C TRP A 435 -1.349 3.642 0.708 1.00 15.00 C ATOM 56 O TRP A 435 -0.733 4.359 1.496 1.00 15.00 O ATOM 57 CB TRP A 435 -0.089 3.034 -1.385 1.00 15.00 C ATOM 58 CG TRP A 435 0.226 3.448 -2.790 1.00 15.00 C ATOM 59 CD1 TRP A 435 1.153 4.365 -3.184 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.416 2.994 -3.985 1.00 15.00 C ATOM 61 NE1 TRP A 435 1.110 4.523 -4.544 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.160 3.694 -5.056 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.426 2.072 -4.253 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.241 3.507 -6.369 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.829 1.889 -5.563 1.00 15.00 C ATOM 66 CH2 TRP A 435 -1.237 2.608 -6.606 1.00 15.00 C ATOM 0 HA TRP A 435 -2.161 3.575 -1.265 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.803 3.137 -0.766 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.368 1.980 -1.370 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.824 4.891 -2.521 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.695 5.159 -5.085 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.885 1.511 -3.453 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.220 4.055 -7.177 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -2.613 1.180 -5.784 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.576 2.448 -7.619 1.00 15.00 H new ATOM 77 N THR A 436 -2.136 2.660 1.110 1.00 15.00 N ATOM 78 CA THR A 436 -2.263 2.352 2.511 1.00 15.00 C ATOM 79 C THR A 436 -1.203 1.333 2.885 1.00 15.00 C ATOM 80 O THR A 436 -1.111 0.267 2.255 1.00 15.00 O ATOM 81 CB THR A 436 -3.677 1.808 2.823 1.00 15.00 C ATOM 82 OG1 THR A 436 -4.645 2.845 2.603 1.00 15.00 O ATOM 83 CG2 THR A 436 -3.789 1.291 4.252 1.00 15.00 C ATOM 0 H THR A 436 -2.689 2.071 0.488 1.00 15.00 H new ATOM 0 HA THR A 436 -2.120 3.259 3.099 1.00 15.00 H new ATOM 0 HB THR A 436 -3.867 0.967 2.156 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.542 2.502 2.798 1.00 15.00 H new ATOM 0 HG21 THR A 436 -4.799 0.919 4.426 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.073 0.483 4.404 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.575 2.101 4.950 1.00 15.00 H new ATOM 91 N GLU A 437 -0.436 1.652 3.933 1.00 15.00 N ATOM 92 CA GLU A 437 0.680 0.826 4.343 1.00 15.00 C ATOM 93 C GLU A 437 0.144 -0.185 5.316 1.00 15.00 C ATOM 94 O GLU A 437 -0.045 0.077 6.505 1.00 15.00 O ATOM 95 CB GLU A 437 1.797 1.632 5.029 1.00 15.00 C ATOM 96 CG GLU A 437 2.320 2.829 4.245 1.00 15.00 C ATOM 97 CD GLU A 437 1.426 4.049 4.347 1.00 15.00 C ATOM 98 OE1 GLU A 437 0.411 3.995 5.073 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 1.765 5.085 3.743 1.00 15.00 O ATOM 0 H GLU A 437 -0.577 2.482 4.508 1.00 15.00 H new ATOM 0 HA GLU A 437 1.119 0.366 3.458 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.428 1.984 5.992 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.632 0.961 5.234 1.00 15.00 H new ATOM 0 HG2 GLU A 437 3.316 3.085 4.608 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.425 2.550 3.196 1.00 15.00 H new ATOM 106 N TYR A 438 -0.155 -1.327 4.764 1.00 15.00 N ATOM 107 CA TYR A 438 -0.983 -2.295 5.411 1.00 15.00 C ATOM 108 C TYR A 438 -0.101 -3.470 5.789 1.00 15.00 C ATOM 109 O TYR A 438 0.132 -4.382 4.995 1.00 15.00 O ATOM 110 CB TYR A 438 -2.065 -2.645 4.391 1.00 15.00 C ATOM 111 CG TYR A 438 -3.412 -3.039 4.923 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.595 -3.674 6.142 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.524 -2.737 4.161 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.869 -3.998 6.578 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.784 -3.044 4.580 1.00 15.00 C ATOM 116 CZ TYR A 438 -5.964 -3.675 5.793 1.00 15.00 C ATOM 117 OH TYR A 438 -7.237 -3.985 6.219 1.00 15.00 O ATOM 0 H TYR A 438 0.175 -1.611 3.842 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.460 -1.951 6.329 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.200 -1.785 3.734 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.694 -3.463 3.773 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.740 -3.917 6.755 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.391 -2.245 3.209 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.008 -4.499 7.524 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.637 -2.795 3.966 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.888 -3.688 5.549 1.00 15.00 H new ATOM 127 N LYS A 439 0.456 -3.389 6.987 1.00 15.00 N ATOM 128 CA LYS A 439 1.496 -4.306 7.406 1.00 15.00 C ATOM 129 C LYS A 439 1.163 -4.881 8.786 1.00 15.00 C ATOM 130 O LYS A 439 0.920 -4.122 9.727 1.00 15.00 O ATOM 131 CB LYS A 439 2.847 -3.580 7.449 1.00 15.00 C ATOM 132 CG LYS A 439 3.259 -2.990 6.107 1.00 15.00 C ATOM 133 CD LYS A 439 4.609 -2.284 6.165 1.00 15.00 C ATOM 134 CE LYS A 439 5.781 -3.260 6.165 1.00 15.00 C ATOM 135 NZ LYS A 439 6.055 -3.830 7.511 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.201 -2.693 7.687 1.00 15.00 H new ATOM 0 HA LYS A 439 1.558 -5.125 6.689 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.799 -2.781 8.189 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.616 -4.277 7.782 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.301 -3.785 5.363 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.498 -2.283 5.776 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.700 -1.612 5.312 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.654 -1.667 7.063 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.573 -4.071 5.467 1.00 15.00 H new ATOM 0 HE3 LYS A 439 6.673 -2.749 5.803 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 7.060 -3.702 7.744 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 5.471 -3.343 8.220 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 5.826 -4.844 7.512 1.00 15.00 H new ATOM 149 N THR A 440 1.159 -6.205 8.917 1.00 15.00 N ATOM 150 CA THR A 440 0.797 -6.849 10.165 1.00 15.00 C ATOM 151 C THR A 440 1.806 -7.941 10.484 1.00 15.00 C ATOM 152 O THR A 440 2.423 -8.497 9.569 1.00 15.00 O ATOM 153 CB THR A 440 -0.626 -7.447 10.124 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.731 -8.416 9.076 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.674 -6.364 9.922 1.00 15.00 C ATOM 0 H THR A 440 1.405 -6.851 8.167 1.00 15.00 H new ATOM 0 HA THR A 440 0.807 -6.088 10.945 1.00 15.00 H new ATOM 0 HB THR A 440 -0.808 -7.931 11.084 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.433 -9.063 9.298 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.665 -6.817 9.898 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.622 -5.649 10.743 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.487 -5.848 8.980 1.00 15.00 H new ATOM 163 N ALA A 441 2.011 -8.211 11.772 1.00 15.00 N ATOM 164 CA ALA A 441 2.970 -9.225 12.223 1.00 15.00 C ATOM 165 C ALA A 441 2.628 -10.620 11.683 1.00 15.00 C ATOM 166 O ALA A 441 3.367 -11.579 11.902 1.00 15.00 O ATOM 167 CB ALA A 441 3.027 -9.250 13.744 1.00 15.00 C ATOM 0 H ALA A 441 1.521 -7.737 12.531 1.00 15.00 H new ATOM 0 HA ALA A 441 3.948 -8.952 11.827 1.00 15.00 H new ATOM 0 HB1 ALA A 441 3.742 -10.006 14.069 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.340 -8.273 14.112 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.040 -9.489 14.141 1.00 15.00 H new ATOM 173 N ASP A 442 1.506 -10.724 10.979 1.00 15.00 N ATOM 174 CA ASP A 442 1.141 -11.938 10.252 1.00 15.00 C ATOM 175 C ASP A 442 2.048 -12.116 9.029 1.00 15.00 C ATOM 176 O ASP A 442 2.006 -13.137 8.344 1.00 15.00 O ATOM 177 CB ASP A 442 -0.330 -11.851 9.814 1.00 15.00 C ATOM 178 CG ASP A 442 -0.819 -13.082 9.074 1.00 15.00 C ATOM 179 OD1 ASP A 442 -1.235 -14.052 9.740 1.00 15.00 O ATOM 180 OD2 ASP A 442 -0.826 -13.071 7.824 1.00 15.00 O1- ATOM 0 H ASP A 442 0.823 -9.971 10.895 1.00 15.00 H new ATOM 0 HA ASP A 442 1.270 -12.800 10.906 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.954 -11.695 10.694 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.458 -10.978 9.174 1.00 15.00 H new ATOM 185 N GLY A 443 2.876 -11.110 8.769 1.00 15.00 N ATOM 186 CA GLY A 443 3.749 -11.133 7.613 1.00 15.00 C ATOM 187 C GLY A 443 3.082 -10.512 6.409 1.00 15.00 C ATOM 188 O GLY A 443 3.299 -10.935 5.275 1.00 15.00 O ATOM 0 H GLY A 443 2.957 -10.272 9.345 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.670 -10.595 7.839 1.00 15.00 H new ATOM 0 HA3 GLY A 443 4.029 -12.162 7.386 1.00 15.00 H new ATOM 192 N LYS A 444 2.263 -9.500 6.661 1.00 15.00 N ATOM 193 CA LYS A 444 1.500 -8.854 5.608 1.00 15.00 C ATOM 194 C LYS A 444 2.214 -7.599 5.119 1.00 15.00 C ATOM 195 O LYS A 444 2.504 -6.697 5.905 1.00 15.00 O ATOM 196 CB LYS A 444 0.105 -8.489 6.123 1.00 15.00 C ATOM 197 CG LYS A 444 -0.886 -8.130 5.026 1.00 15.00 C ATOM 198 CD LYS A 444 -2.242 -7.723 5.590 1.00 15.00 C ATOM 199 CE LYS A 444 -2.836 -8.804 6.490 1.00 15.00 C ATOM 200 NZ LYS A 444 -2.987 -10.113 5.791 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.111 -9.109 7.591 1.00 15.00 H new ATOM 0 HA LYS A 444 1.407 -9.549 4.773 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.291 -9.328 6.695 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.191 -7.647 6.810 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.483 -7.313 4.427 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.012 -8.983 4.359 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.136 -6.798 6.156 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -2.929 -7.517 4.769 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -2.198 -8.935 7.364 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.810 -8.475 6.852 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.516 -10.772 6.398 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -3.504 -9.973 4.899 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -2.047 -10.509 5.588 1.00 15.00 H new ATOM 214 N THR A 445 2.509 -7.561 3.828 1.00 15.00 N ATOM 215 CA THR A 445 3.077 -6.381 3.196 1.00 15.00 C ATOM 216 C THR A 445 2.188 -5.950 2.033 1.00 15.00 C ATOM 217 O THR A 445 2.336 -6.429 0.911 1.00 15.00 O ATOM 218 CB THR A 445 4.514 -6.648 2.704 1.00 15.00 C ATOM 219 OG1 THR A 445 5.322 -7.083 3.806 1.00 15.00 O ATOM 220 CG2 THR A 445 5.127 -5.399 2.081 1.00 15.00 C ATOM 0 H THR A 445 2.362 -8.344 3.192 1.00 15.00 H new ATOM 0 HA THR A 445 3.124 -5.580 3.934 1.00 15.00 H new ATOM 0 HB THR A 445 4.476 -7.424 1.940 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.235 -7.255 3.494 1.00 15.00 H new ATOM 0 HG21 THR A 445 6.140 -5.620 1.744 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.523 -5.082 1.231 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.157 -4.600 2.822 1.00 15.00 H new ATOM 228 N LEU A 446 1.246 -5.066 2.325 1.00 15.00 N ATOM 229 CA LEU A 446 0.203 -4.702 1.379 1.00 15.00 C ATOM 230 C LEU A 446 0.090 -3.194 1.245 1.00 15.00 C ATOM 231 O LEU A 446 0.105 -2.474 2.236 1.00 15.00 O ATOM 232 CB LEU A 446 -1.117 -5.318 1.869 1.00 15.00 C ATOM 233 CG LEU A 446 -2.429 -4.700 1.367 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.515 -4.625 -0.147 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.637 -5.419 1.949 1.00 15.00 C ATOM 0 H LEU A 446 1.183 -4.583 3.221 1.00 15.00 H new ATOM 0 HA LEU A 446 0.446 -5.087 0.389 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.117 -6.372 1.592 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.122 -5.274 2.958 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.434 -3.671 1.725 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.467 -4.179 -0.436 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.697 -4.014 -0.528 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.443 -5.629 -0.566 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.551 -4.957 1.574 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.613 -6.468 1.654 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.614 -5.347 3.036 1.00 15.00 H new ATOM 247 N TYR A 447 0.002 -2.719 0.016 1.00 15.00 N ATOM 248 CA TYR A 447 -0.300 -1.324 -0.229 1.00 15.00 C ATOM 249 C TYR A 447 -1.614 -1.209 -0.992 1.00 15.00 C ATOM 250 O TYR A 447 -1.650 -1.269 -2.221 1.00 15.00 O ATOM 251 CB TYR A 447 0.849 -0.651 -0.979 1.00 15.00 C ATOM 252 CG TYR A 447 2.172 -0.783 -0.255 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.531 0.118 0.735 1.00 15.00 C ATOM 254 CD2 TYR A 447 3.050 -1.819 -0.548 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.727 -0.009 1.415 1.00 15.00 C ATOM 256 CE2 TYR A 447 4.249 -1.952 0.126 1.00 15.00 C ATOM 257 CZ TYR A 447 4.582 -1.044 1.106 1.00 15.00 C ATOM 258 OH TYR A 447 5.774 -1.171 1.784 1.00 15.00 O ATOM 0 H TYR A 447 0.135 -3.279 -0.826 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.414 -0.806 0.723 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.937 -1.091 -1.972 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.618 0.405 -1.118 1.00 15.00 H new ATOM 0 HD1 TYR A 447 1.865 0.933 0.979 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.791 -2.533 -1.316 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.991 0.700 2.186 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.921 -2.763 -0.114 1.00 15.00 H new ATOM 0 HH TYR A 447 6.025 -2.117 1.830 1.00 15.00 H new ATOM 268 N TYR A 448 -2.696 -1.120 -0.228 1.00 15.00 N ATOM 269 CA TYR A 448 -4.057 -1.033 -0.778 1.00 15.00 C ATOM 270 C TYR A 448 -4.478 0.424 -1.002 1.00 15.00 C ATOM 271 O TYR A 448 -4.411 1.243 -0.087 1.00 15.00 O ATOM 272 CB TYR A 448 -5.019 -1.745 0.188 1.00 15.00 C ATOM 273 CG TYR A 448 -6.498 -1.656 -0.155 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.018 -2.213 -1.325 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.381 -1.043 0.724 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.378 -2.159 -1.598 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.733 -0.981 0.454 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.225 -1.539 -0.705 1.00 15.00 C ATOM 279 OH TYR A 448 -10.579 -1.495 -0.962 1.00 15.00 O ATOM 0 H TYR A 448 -2.662 -1.106 0.791 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.086 -1.521 -1.752 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -4.741 -2.798 0.236 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -4.872 -1.331 1.186 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.353 -2.693 -2.028 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.003 -0.606 1.636 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -8.769 -2.599 -2.503 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.403 -0.497 1.149 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.035 -1.024 -0.234 1.00 15.00 H new ATOM 289 N ASN A 449 -4.913 0.740 -2.220 1.00 15.00 N ATOM 290 CA ASN A 449 -5.339 2.100 -2.562 1.00 15.00 C ATOM 291 C ASN A 449 -6.481 2.065 -3.576 1.00 15.00 C ATOM 292 O ASN A 449 -6.552 1.171 -4.421 1.00 15.00 O ATOM 293 CB ASN A 449 -4.145 2.912 -3.068 1.00 15.00 C ATOM 294 CG ASN A 449 -4.478 4.351 -3.413 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.379 4.954 -2.833 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.685 4.942 -4.298 1.00 15.00 N ATOM 0 H ASN A 449 -4.981 0.073 -2.989 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.719 2.594 -1.668 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.364 2.903 -2.307 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.735 2.423 -3.952 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.812 5.930 -4.517 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.948 4.408 -4.759 1.00 15.00 H new ATOM 303 N ASN A 450 -7.339 3.078 -3.521 1.00 15.00 N ATOM 304 CA ASN A 450 -8.663 3.022 -4.132 1.00 15.00 C ATOM 305 C ASN A 450 -8.617 3.516 -5.562 1.00 15.00 C ATOM 306 O ASN A 450 -9.653 3.641 -6.208 1.00 15.00 O ATOM 307 CB ASN A 450 -9.667 3.850 -3.320 1.00 15.00 C ATOM 308 CG ASN A 450 -9.325 5.330 -3.286 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.540 5.777 -2.451 1.00 15.00 O ATOM 310 ND2 ASN A 450 -9.925 6.101 -4.182 1.00 15.00 N ATOM 0 H ASN A 450 -7.137 3.961 -3.052 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.989 1.982 -4.136 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.663 3.722 -3.745 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.704 3.468 -2.300 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.742 7.104 -4.196 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -10.570 5.691 -4.858 1.00 15.00 H new ATOM 317 N ARG A 451 -7.400 3.801 -6.024 1.00 15.00 N ATOM 318 CA ARG A 451 -7.137 4.156 -7.437 1.00 15.00 C ATOM 319 C ARG A 451 -8.098 3.449 -8.399 1.00 15.00 C ATOM 320 O ARG A 451 -9.032 4.047 -8.929 1.00 15.00 O ATOM 321 CB ARG A 451 -5.713 3.811 -7.800 1.00 15.00 C ATOM 322 CG ARG A 451 -4.726 4.749 -7.131 1.00 15.00 C ATOM 323 CD ARG A 451 -3.455 4.960 -7.935 1.00 15.00 C ATOM 324 NE ARG A 451 -2.658 6.043 -7.354 1.00 15.00 N ATOM 325 CZ ARG A 451 -1.383 6.295 -7.644 1.00 15.00 C ATOM 326 NH1 ARG A 451 -0.742 5.585 -8.566 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -0.755 7.280 -7.015 1.00 15.00 N ATOM 0 H ARG A 451 -6.564 3.795 -5.439 1.00 15.00 H new ATOM 0 HA ARG A 451 -7.297 5.230 -7.537 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.499 2.784 -7.503 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.589 3.862 -8.882 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.207 5.713 -6.966 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.465 4.351 -6.150 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.871 4.040 -7.953 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -3.706 5.199 -8.969 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.115 6.651 -6.675 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.227 4.837 -9.061 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.235 5.788 -8.779 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.249 7.836 -6.317 1.00 15.00 H new ATOM 0 HH22 ARG A 451 0.222 7.481 -7.230 1.00 15.00 H new ATOM 341 N THR A 452 -7.850 2.168 -8.601 1.00 15.00 N ATOM 342 CA THR A 452 -8.768 1.276 -9.289 1.00 15.00 C ATOM 343 C THR A 452 -9.136 0.163 -8.312 1.00 15.00 C ATOM 344 O THR A 452 -9.900 -0.750 -8.625 1.00 15.00 O ATOM 345 CB THR A 452 -8.138 0.677 -10.571 1.00 15.00 C ATOM 346 OG1 THR A 452 -9.085 -0.153 -11.258 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.891 -0.136 -10.249 1.00 15.00 C ATOM 0 H THR A 452 -6.994 1.711 -8.288 1.00 15.00 H new ATOM 0 HA THR A 452 -9.651 1.832 -9.606 1.00 15.00 H new ATOM 0 HB THR A 452 -7.853 1.510 -11.214 1.00 15.00 H new ATOM 0 HG1 THR A 452 -9.620 -0.649 -10.604 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.474 -0.542 -11.170 1.00 15.00 H new ATOM 0 HG22 THR A 452 -6.153 0.505 -9.768 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.153 -0.954 -9.578 1.00 15.00 H new ATOM 355 N LEU A 453 -8.553 0.302 -7.118 1.00 15.00 N ATOM 356 CA LEU A 453 -8.349 -0.772 -6.157 1.00 15.00 C ATOM 357 C LEU A 453 -7.130 -1.555 -6.576 1.00 15.00 C ATOM 358 O LEU A 453 -7.215 -2.688 -7.049 1.00 15.00 O ATOM 359 CB LEU A 453 -9.554 -1.698 -5.939 1.00 15.00 C ATOM 360 CG LEU A 453 -10.673 -1.132 -5.059 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.375 -2.263 -4.332 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.132 -0.113 -4.065 1.00 15.00 C ATOM 0 H LEU A 453 -8.199 1.200 -6.788 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.206 -0.302 -5.184 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.975 -1.952 -6.912 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.200 -2.627 -5.492 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.390 -0.619 -5.700 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.170 -1.856 -3.707 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.802 -2.953 -5.059 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.658 -2.794 -3.706 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -10.950 0.270 -3.455 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.392 -0.590 -3.422 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.666 0.711 -4.606 1.00 15.00 H new ATOM 374 N GLU A 454 -5.998 -0.886 -6.457 1.00 15.00 N ATOM 375 CA GLU A 454 -4.724 -1.445 -6.833 1.00 15.00 C ATOM 376 C GLU A 454 -3.921 -1.711 -5.577 1.00 15.00 C ATOM 377 O GLU A 454 -3.576 -0.787 -4.839 1.00 15.00 O ATOM 378 CB GLU A 454 -3.982 -0.485 -7.768 1.00 15.00 C ATOM 379 CG GLU A 454 -2.604 -0.968 -8.194 1.00 15.00 C ATOM 380 CD GLU A 454 -2.027 -0.140 -9.324 1.00 15.00 C ATOM 381 OE1 GLU A 454 -1.485 0.950 -9.059 1.00 15.00 O ATOM 382 OE2 GLU A 454 -2.115 -0.579 -10.485 1.00 15.00 O1- ATOM 0 H GLU A 454 -5.942 0.066 -6.094 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.870 -2.383 -7.369 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.589 -0.322 -8.659 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.879 0.480 -7.272 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.929 -0.932 -7.339 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.668 -2.010 -8.506 1.00 15.00 H new ATOM 389 N SER A 455 -3.682 -2.975 -5.312 1.00 15.00 N ATOM 390 CA SER A 455 -2.960 -3.381 -4.133 1.00 15.00 C ATOM 391 C SER A 455 -1.593 -3.913 -4.522 1.00 15.00 C ATOM 392 O SER A 455 -1.482 -4.957 -5.165 1.00 15.00 O ATOM 393 CB SER A 455 -3.752 -4.448 -3.390 1.00 15.00 C ATOM 394 OG SER A 455 -5.074 -4.009 -3.131 1.00 15.00 O ATOM 0 H SER A 455 -3.983 -3.747 -5.907 1.00 15.00 H new ATOM 0 HA SER A 455 -2.825 -2.521 -3.477 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.778 -5.364 -3.980 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.254 -4.688 -2.451 1.00 15.00 H new ATOM 0 HG SER A 455 -5.564 -4.711 -2.654 1.00 15.00 H new ATOM 400 N THR A 456 -0.560 -3.176 -4.165 1.00 15.00 N ATOM 401 CA THR A 456 0.795 -3.588 -4.460 1.00 15.00 C ATOM 402 C THR A 456 1.375 -4.393 -3.304 1.00 15.00 C ATOM 403 O THR A 456 1.445 -3.917 -2.173 1.00 15.00 O ATOM 404 CB THR A 456 1.691 -2.373 -4.768 1.00 15.00 C ATOM 405 OG1 THR A 456 1.285 -1.254 -3.973 1.00 15.00 O ATOM 406 CG2 THR A 456 1.617 -2.004 -6.243 1.00 15.00 C ATOM 0 H THR A 456 -0.635 -2.288 -3.669 1.00 15.00 H new ATOM 0 HA THR A 456 0.765 -4.221 -5.347 1.00 15.00 H new ATOM 0 HB THR A 456 2.720 -2.638 -4.527 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.329 -0.437 -4.512 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.258 -1.144 -6.435 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.952 -2.848 -6.846 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.588 -1.756 -6.505 1.00 15.00 H new ATOM 414 N TRP A 457 1.742 -5.636 -3.584 1.00 15.00 N ATOM 415 CA TRP A 457 2.364 -6.493 -2.582 1.00 15.00 C ATOM 416 C TRP A 457 3.865 -6.516 -2.819 1.00 15.00 C ATOM 417 O TRP A 457 4.629 -7.217 -2.151 1.00 15.00 O ATOM 418 CB TRP A 457 1.699 -7.879 -2.604 1.00 15.00 C ATOM 419 CG TRP A 457 0.258 -7.737 -2.221 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.755 -7.296 -3.022 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.322 -7.963 -0.930 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.915 -7.199 -2.302 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.677 -7.602 -1.018 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.166 -8.426 0.295 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.537 -7.670 0.071 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.703 -8.507 1.368 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.033 -8.119 1.253 1.00 15.00 C ATOM 0 H TRP A 457 1.620 -6.074 -4.497 1.00 15.00 H new ATOM 0 HA TRP A 457 2.213 -6.107 -1.574 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.782 -8.320 -3.597 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.207 -8.551 -1.913 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.656 -7.058 -4.071 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.812 -6.878 -2.665 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.201 -8.715 0.402 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.572 -7.376 -0.017 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.341 -8.879 2.315 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.678 -8.175 2.117 1.00 15.00 H new ATOM 438 N GLU A 458 4.253 -5.694 -3.783 1.00 15.00 N ATOM 439 CA GLU A 458 5.631 -5.308 -4.001 1.00 15.00 C ATOM 440 C GLU A 458 5.707 -3.800 -3.803 1.00 15.00 C ATOM 441 O GLU A 458 4.918 -3.066 -4.399 1.00 15.00 O ATOM 442 CB GLU A 458 6.064 -5.682 -5.416 1.00 15.00 C ATOM 443 CG GLU A 458 5.896 -7.156 -5.731 1.00 15.00 C ATOM 444 CD GLU A 458 6.158 -7.467 -7.187 1.00 15.00 C ATOM 445 OE1 GLU A 458 7.320 -7.747 -7.542 1.00 15.00 O1- ATOM 446 OE2 GLU A 458 5.200 -7.420 -7.987 1.00 15.00 O ATOM 0 H GLU A 458 3.603 -5.271 -4.446 1.00 15.00 H new ATOM 0 HA GLU A 458 6.295 -5.822 -3.306 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.485 -5.098 -6.131 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.110 -5.407 -5.552 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.577 -7.738 -5.110 1.00 15.00 H new ATOM 0 HG3 GLU A 458 4.884 -7.467 -5.472 1.00 15.00 H new ATOM 453 N LYS A 459 6.628 -3.341 -2.964 1.00 15.00 N ATOM 454 CA LYS A 459 6.664 -1.931 -2.577 1.00 15.00 C ATOM 455 C LYS A 459 6.852 -1.028 -3.794 1.00 15.00 C ATOM 456 O LYS A 459 7.842 -1.149 -4.523 1.00 15.00 O ATOM 457 CB LYS A 459 7.782 -1.661 -1.570 1.00 15.00 C ATOM 458 CG LYS A 459 8.007 -2.784 -0.571 1.00 15.00 C ATOM 459 CD LYS A 459 8.748 -2.298 0.671 1.00 15.00 C ATOM 460 CE LYS A 459 9.968 -1.447 0.332 1.00 15.00 C ATOM 461 NZ LYS A 459 10.948 -2.161 -0.530 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.355 -3.917 -2.540 1.00 15.00 H new ATOM 0 HA LYS A 459 5.705 -1.704 -2.111 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.710 -1.483 -2.114 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.551 -0.746 -1.025 1.00 15.00 H new ATOM 0 HG2 LYS A 459 7.046 -3.208 -0.278 1.00 15.00 H new ATOM 0 HG3 LYS A 459 8.577 -3.583 -1.045 1.00 15.00 H new ATOM 0 HD2 LYS A 459 8.066 -1.717 1.292 1.00 15.00 H new ATOM 0 HD3 LYS A 459 9.063 -3.158 1.262 1.00 15.00 H new ATOM 0 HE2 LYS A 459 9.642 -0.538 -0.173 1.00 15.00 H new ATOM 0 HE3 LYS A 459 10.459 -1.140 1.255 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.911 -1.848 -0.294 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.868 -3.186 -0.371 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 10.751 -1.949 -1.529 1.00 15.00 H new ATOM 475 N PRO A 460 5.896 -0.111 -4.021 1.00 15.00 N ATOM 476 CA PRO A 460 5.937 0.822 -5.147 1.00 15.00 C ATOM 477 C PRO A 460 6.885 1.993 -4.889 1.00 15.00 C ATOM 478 O PRO A 460 7.642 1.989 -3.917 1.00 15.00 O ATOM 479 CB PRO A 460 4.491 1.305 -5.245 1.00 15.00 C ATOM 480 CG PRO A 460 3.971 1.230 -3.850 1.00 15.00 C ATOM 481 CD PRO A 460 4.698 0.088 -3.184 1.00 15.00 C ATOM 0 HA PRO A 460 6.307 0.357 -6.061 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.439 2.322 -5.633 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.909 0.677 -5.919 1.00 15.00 H new ATOM 0 HG2 PRO A 460 4.148 2.165 -3.319 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.894 1.060 -3.846 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.966 0.331 -2.156 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.082 -0.811 -3.149 1.00 15.00 H new