USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 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 73:sc= 0.0011 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 170:sc= -0.306 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 447 TYR OH : rot 180:sc= -0.0628 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -3.75! C(o=-3.8!,f=-6.8!) USER MOD Single : A 450 ASN : amide:sc= -0.0135 X(o=-0.013,f=-0.15) USER MOD Single : A 452 THR OG1 : rot -25:sc= 0.377 USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 92:sc= 0.0129 USER MOD Single : A 459 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000384) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -1.819 5.055 -0.283 1.00 15.00 N ATOM 54 CA TRP A 435 -1.954 3.630 -0.034 1.00 15.00 C ATOM 55 C TRP A 435 -2.131 3.403 1.458 1.00 15.00 C ATOM 56 O TRP A 435 -1.613 4.172 2.265 1.00 15.00 O ATOM 57 CB TRP A 435 -0.699 2.899 -0.550 1.00 15.00 C ATOM 58 CG TRP A 435 -0.222 3.438 -1.866 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.576 4.528 -2.052 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.517 2.936 -3.180 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.751 4.762 -3.381 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.108 3.798 -4.097 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.251 1.855 -3.674 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.019 3.620 -5.471 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.340 1.682 -5.045 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.709 2.561 -5.925 1.00 15.00 C ATOM 0 HA TRP A 435 -2.825 3.237 -0.558 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.099 2.989 0.187 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.918 1.836 -0.654 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.007 5.120 -1.259 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.281 5.538 -3.779 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.740 1.167 -3.000 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.509 4.296 -6.156 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.908 0.852 -5.440 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.799 2.399 -6.989 1.00 15.00 H new ATOM 77 N THR A 436 -2.841 2.352 1.835 1.00 15.00 N ATOM 78 CA THR A 436 -2.974 2.023 3.227 1.00 15.00 C ATOM 79 C THR A 436 -1.833 1.099 3.592 1.00 15.00 C ATOM 80 O THR A 436 -1.633 0.070 2.927 1.00 15.00 O ATOM 81 CB THR A 436 -4.325 1.325 3.502 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.404 2.175 3.086 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.488 0.980 4.977 1.00 15.00 C ATOM 0 H THR A 436 -3.327 1.723 1.196 1.00 15.00 H new ATOM 0 HA THR A 436 -2.944 2.933 3.827 1.00 15.00 H new ATOM 0 HB THR A 436 -4.343 0.395 2.933 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.452 2.188 2.107 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.450 0.491 5.132 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.686 0.309 5.285 1.00 15.00 H new ATOM 0 HG23 THR A 436 -4.446 1.893 5.571 1.00 15.00 H new ATOM 91 N GLU A 437 -1.108 1.465 4.650 1.00 15.00 N ATOM 92 CA GLU A 437 0.076 0.732 5.064 1.00 15.00 C ATOM 93 C GLU A 437 -0.377 -0.342 6.015 1.00 15.00 C ATOM 94 O GLU A 437 -0.729 -0.078 7.166 1.00 15.00 O ATOM 95 CB GLU A 437 1.103 1.630 5.776 1.00 15.00 C ATOM 96 CG GLU A 437 1.517 2.884 5.016 1.00 15.00 C ATOM 97 CD GLU A 437 0.499 4.005 5.097 1.00 15.00 C ATOM 98 OE1 GLU A 437 -0.491 3.863 5.848 1.00 15.00 O ATOM 99 OE2 GLU A 437 0.706 5.043 4.435 1.00 15.00 O1- ATOM 0 H GLU A 437 -1.327 2.271 5.235 1.00 15.00 H new ATOM 0 HA GLU A 437 0.566 0.324 4.180 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.691 1.930 6.740 1.00 15.00 H new ATOM 0 HB3 GLU A 437 1.996 1.039 5.981 1.00 15.00 H new ATOM 0 HG2 GLU A 437 2.469 3.240 5.409 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.680 2.627 3.969 1.00 15.00 H new ATOM 106 N TYR A 438 -0.413 -1.546 5.502 1.00 15.00 N ATOM 107 CA TYR A 438 -1.172 -2.594 6.120 1.00 15.00 C ATOM 108 C TYR A 438 -0.229 -3.743 6.435 1.00 15.00 C ATOM 109 O TYR A 438 0.122 -4.533 5.558 1.00 15.00 O ATOM 110 CB TYR A 438 -2.250 -2.974 5.114 1.00 15.00 C ATOM 111 CG TYR A 438 -3.549 -3.463 5.679 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.656 -4.116 6.901 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.700 -3.214 4.958 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.894 -4.512 7.375 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.930 -3.590 5.418 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.030 -4.243 6.630 1.00 15.00 C ATOM 117 OH TYR A 438 -7.264 -4.620 7.105 1.00 15.00 O ATOM 0 H TYR A 438 0.079 -1.822 4.652 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.641 -2.302 7.059 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.455 -2.105 4.489 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.849 -3.749 4.460 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.769 -4.315 7.483 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.626 -2.709 4.006 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.974 -5.028 8.320 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.816 -3.378 4.839 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.956 -4.357 6.463 1.00 15.00 H new ATOM 127 N LYS A 439 0.238 -3.777 7.671 1.00 15.00 N ATOM 128 CA LYS A 439 1.319 -4.670 8.051 1.00 15.00 C ATOM 129 C LYS A 439 0.935 -5.483 9.292 1.00 15.00 C ATOM 130 O LYS A 439 0.528 -4.907 10.301 1.00 15.00 O ATOM 131 CB LYS A 439 2.583 -3.857 8.341 1.00 15.00 C ATOM 132 CG LYS A 439 3.111 -3.094 7.137 1.00 15.00 C ATOM 133 CD LYS A 439 4.291 -2.217 7.513 1.00 15.00 C ATOM 134 CE LYS A 439 4.789 -1.410 6.324 1.00 15.00 C ATOM 135 NZ LYS A 439 5.870 -0.471 6.718 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.115 -3.195 8.430 1.00 15.00 H new ATOM 0 HA LYS A 439 1.508 -5.358 7.227 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.373 -3.150 9.144 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.361 -4.529 8.703 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.411 -3.798 6.361 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.316 -2.477 6.718 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.001 -1.541 8.317 1.00 15.00 H new ATOM 0 HD3 LYS A 439 5.100 -2.839 7.896 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.156 -2.086 5.552 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.960 -0.851 5.890 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 6.187 0.063 5.884 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 5.511 0.190 7.437 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 6.670 -1.008 7.110 1.00 15.00 H new ATOM 149 N THR A 440 1.066 -6.810 9.231 1.00 15.00 N ATOM 150 CA THR A 440 0.744 -7.661 10.362 1.00 15.00 C ATOM 151 C THR A 440 1.826 -8.727 10.510 1.00 15.00 C ATOM 152 O THR A 440 2.461 -9.111 9.521 1.00 15.00 O ATOM 153 CB THR A 440 -0.640 -8.344 10.220 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.581 -9.389 9.242 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.714 -7.341 9.812 1.00 15.00 C ATOM 0 H THR A 440 1.394 -7.312 8.406 1.00 15.00 H new ATOM 0 HA THR A 440 0.701 -7.028 11.248 1.00 15.00 H new ATOM 0 HB THR A 440 -0.900 -8.762 11.193 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.407 -9.915 9.275 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.673 -7.851 9.721 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.789 -6.560 10.569 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.449 -6.893 8.854 1.00 15.00 H new ATOM 163 N ALA A 441 2.056 -9.180 11.740 1.00 15.00 N ATOM 164 CA ALA A 441 3.086 -10.183 12.026 1.00 15.00 C ATOM 165 C ALA A 441 2.819 -11.511 11.304 1.00 15.00 C ATOM 166 O ALA A 441 3.621 -12.443 11.385 1.00 15.00 O ATOM 167 CB ALA A 441 3.190 -10.413 13.526 1.00 15.00 C ATOM 0 H ALA A 441 1.540 -8.867 12.562 1.00 15.00 H new ATOM 0 HA ALA A 441 4.032 -9.794 11.650 1.00 15.00 H new ATOM 0 HB1 ALA A 441 3.958 -11.160 13.727 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.455 -9.478 14.020 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.232 -10.766 13.907 1.00 15.00 H new ATOM 173 N ASP A 442 1.696 -11.584 10.594 1.00 15.00 N ATOM 174 CA ASP A 442 1.355 -12.754 9.792 1.00 15.00 C ATOM 175 C ASP A 442 2.132 -12.728 8.473 1.00 15.00 C ATOM 176 O ASP A 442 2.019 -13.633 7.645 1.00 15.00 O ATOM 177 CB ASP A 442 -0.156 -12.772 9.518 1.00 15.00 C ATOM 178 CG ASP A 442 -0.638 -14.079 8.916 1.00 15.00 C ATOM 179 OD1 ASP A 442 -0.759 -15.071 9.668 1.00 15.00 O ATOM 180 OD2 ASP A 442 -0.929 -14.119 7.701 1.00 15.00 O1- ATOM 0 H ASP A 442 1.001 -10.838 10.559 1.00 15.00 H new ATOM 0 HA ASP A 442 1.626 -13.656 10.340 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.690 -12.590 10.451 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.406 -11.954 8.842 1.00 15.00 H new ATOM 185 N GLY A 443 2.945 -11.692 8.304 1.00 15.00 N ATOM 186 CA GLY A 443 3.707 -11.522 7.084 1.00 15.00 C ATOM 187 C GLY A 443 2.945 -10.712 6.058 1.00 15.00 C ATOM 188 O GLY A 443 3.137 -10.872 4.853 1.00 15.00 O ATOM 0 H GLY A 443 3.090 -10.960 8.999 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.651 -11.027 7.310 1.00 15.00 H new ATOM 0 HA3 GLY A 443 3.951 -12.499 6.668 1.00 15.00 H new ATOM 192 N LYS A 444 2.086 -9.830 6.544 1.00 15.00 N ATOM 193 CA LYS A 444 1.262 -9.003 5.680 1.00 15.00 C ATOM 194 C LYS A 444 1.964 -7.682 5.377 1.00 15.00 C ATOM 195 O LYS A 444 2.196 -6.875 6.276 1.00 15.00 O ATOM 196 CB LYS A 444 -0.091 -8.745 6.354 1.00 15.00 C ATOM 197 CG LYS A 444 -1.102 -8.009 5.490 1.00 15.00 C ATOM 198 CD LYS A 444 -2.420 -7.796 6.226 1.00 15.00 C ATOM 199 CE LYS A 444 -3.075 -9.120 6.591 1.00 15.00 C ATOM 200 NZ LYS A 444 -4.394 -8.936 7.253 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.942 -9.669 7.541 1.00 15.00 H new ATOM 0 HA LYS A 444 1.099 -9.526 4.738 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.519 -9.701 6.656 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.076 -8.169 7.264 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.692 -7.045 5.191 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.282 -8.576 4.577 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.243 -7.215 7.131 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -3.097 -7.214 5.601 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -3.204 -9.719 5.690 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -2.414 -9.679 7.253 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -4.800 -9.866 7.482 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -4.270 -8.387 8.128 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -5.036 -8.426 6.613 1.00 15.00 H new ATOM 214 N THR A 445 2.333 -7.490 4.121 1.00 15.00 N ATOM 215 CA THR A 445 2.903 -6.230 3.671 1.00 15.00 C ATOM 216 C THR A 445 2.067 -5.694 2.517 1.00 15.00 C ATOM 217 O THR A 445 2.314 -6.007 1.356 1.00 15.00 O ATOM 218 CB THR A 445 4.366 -6.408 3.222 1.00 15.00 C ATOM 219 OG1 THR A 445 5.096 -7.111 4.238 1.00 15.00 O ATOM 220 CG2 THR A 445 5.026 -5.060 2.956 1.00 15.00 C ATOM 0 H THR A 445 2.247 -8.196 3.390 1.00 15.00 H new ATOM 0 HA THR A 445 2.893 -5.524 4.501 1.00 15.00 H new ATOM 0 HB THR A 445 4.375 -6.981 2.295 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.026 -7.226 3.952 1.00 15.00 H new ATOM 0 HG21 THR A 445 6.058 -5.216 2.641 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.481 -4.537 2.170 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.011 -4.462 3.867 1.00 15.00 H new ATOM 228 N LEU A 446 1.063 -4.906 2.857 1.00 15.00 N ATOM 229 CA LEU A 446 0.027 -4.537 1.911 1.00 15.00 C ATOM 230 C LEU A 446 -0.141 -3.032 1.809 1.00 15.00 C ATOM 231 O LEU A 446 -0.196 -2.330 2.816 1.00 15.00 O ATOM 232 CB LEU A 446 -1.272 -5.223 2.348 1.00 15.00 C ATOM 233 CG LEU A 446 -2.603 -4.666 1.824 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.648 -4.526 0.310 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.780 -5.488 2.331 1.00 15.00 C ATOM 0 H LEU A 446 0.943 -4.507 3.788 1.00 15.00 H new ATOM 0 HA LEU A 446 0.307 -4.870 0.912 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.211 -6.270 2.052 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.309 -5.202 3.437 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.683 -3.655 2.224 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.617 -4.127 0.010 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.860 -3.848 -0.016 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.500 -5.503 -0.150 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.709 -5.070 1.944 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.677 -6.519 1.992 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.798 -5.464 3.421 1.00 15.00 H new ATOM 247 N TYR A 447 -0.198 -2.551 0.574 1.00 15.00 N ATOM 248 CA TYR A 447 -0.511 -1.164 0.297 1.00 15.00 C ATOM 249 C TYR A 447 -1.761 -1.078 -0.580 1.00 15.00 C ATOM 250 O TYR A 447 -1.682 -1.154 -1.804 1.00 15.00 O ATOM 251 CB TYR A 447 0.674 -0.466 -0.385 1.00 15.00 C ATOM 252 CG TYR A 447 1.937 -0.468 0.451 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.823 -1.542 0.413 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.240 0.597 1.288 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.970 -1.548 1.185 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.386 0.590 2.060 1.00 15.00 C ATOM 257 CZ TYR A 447 4.243 -0.481 2.004 1.00 15.00 C ATOM 258 OH TYR A 447 5.379 -0.485 2.776 1.00 15.00 O ATOM 0 H TYR A 447 -0.028 -3.114 -0.259 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.706 -0.654 1.241 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.877 -0.957 -1.337 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.398 0.564 -0.610 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.611 -2.384 -0.230 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.571 1.443 1.337 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.648 -2.388 1.144 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.607 1.426 2.707 1.00 15.00 H new ATOM 0 HH TYR A 447 5.424 0.344 3.297 1.00 15.00 H new ATOM 268 N TYR A 448 -2.920 -0.990 0.064 1.00 15.00 N ATOM 269 CA TYR A 448 -4.202 -0.883 -0.657 1.00 15.00 C ATOM 270 C TYR A 448 -4.579 0.578 -0.930 1.00 15.00 C ATOM 271 O TYR A 448 -4.701 1.381 -0.009 1.00 15.00 O ATOM 272 CB TYR A 448 -5.310 -1.581 0.153 1.00 15.00 C ATOM 273 CG TYR A 448 -6.732 -1.161 -0.195 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.409 -1.695 -1.290 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.403 -0.232 0.594 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.712 -1.311 -1.586 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.696 0.156 0.304 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.345 -0.384 -0.783 1.00 15.00 C ATOM 279 OH TYR A 448 -10.633 0.009 -1.068 1.00 15.00 O ATOM 0 H TYR A 448 -3.008 -0.990 1.080 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.091 -1.376 -1.623 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.221 -2.658 0.007 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.140 -1.387 1.212 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.913 -2.419 -1.919 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -6.902 0.194 1.451 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.225 -1.735 -2.437 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.197 0.881 0.928 1.00 15.00 H new ATOM 0 HH TYR A 448 -10.929 0.666 -0.404 1.00 15.00 H new ATOM 289 N ASN A 449 -4.762 0.905 -2.209 1.00 15.00 N ATOM 290 CA ASN A 449 -5.134 2.260 -2.634 1.00 15.00 C ATOM 291 C ASN A 449 -6.194 2.209 -3.729 1.00 15.00 C ATOM 292 O ASN A 449 -6.226 1.282 -4.543 1.00 15.00 O ATOM 293 CB ASN A 449 -3.910 3.041 -3.100 1.00 15.00 C ATOM 294 CG ASN A 449 -4.226 4.432 -3.628 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.184 5.075 -3.207 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.405 4.912 -4.546 1.00 15.00 N ATOM 0 H ASN A 449 -4.658 0.244 -2.979 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.557 2.780 -1.774 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.211 3.130 -2.269 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.406 2.473 -3.882 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.557 5.845 -4.928 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.619 4.349 -4.872 1.00 15.00 H new ATOM 303 N ASN A 450 -7.021 3.242 -3.770 1.00 15.00 N ATOM 304 CA ASN A 450 -8.274 3.221 -4.502 1.00 15.00 C ATOM 305 C ASN A 450 -8.047 3.543 -5.963 1.00 15.00 C ATOM 306 O ASN A 450 -8.998 3.532 -6.740 1.00 15.00 O ATOM 307 CB ASN A 450 -9.272 4.223 -3.906 1.00 15.00 C ATOM 308 CG ASN A 450 -8.871 5.670 -4.144 1.00 15.00 C ATOM 309 OD1 ASN A 450 -9.205 6.255 -5.171 1.00 15.00 O ATOM 310 ND2 ASN A 450 -8.167 6.261 -3.190 1.00 15.00 N ATOM 0 H ASN A 450 -6.838 4.124 -3.292 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.688 2.216 -4.419 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.257 4.048 -4.339 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.359 4.047 -2.834 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.884 7.235 -3.295 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -7.908 5.742 -2.351 1.00 15.00 H new ATOM 317 N ARG A 451 -6.777 3.834 -6.300 1.00 15.00 N ATOM 318 CA ARG A 451 -6.348 4.128 -7.693 1.00 15.00 C ATOM 319 C ARG A 451 -7.296 3.511 -8.723 1.00 15.00 C ATOM 320 O ARG A 451 -8.088 4.202 -9.363 1.00 15.00 O ATOM 321 CB ARG A 451 -4.928 3.634 -7.957 1.00 15.00 C ATOM 322 CG ARG A 451 -3.875 4.680 -7.610 1.00 15.00 C ATOM 323 CD ARG A 451 -2.549 4.448 -8.330 1.00 15.00 C ATOM 324 NE ARG A 451 -1.620 5.564 -8.113 1.00 15.00 N ATOM 325 CZ ARG A 451 -0.294 5.514 -8.302 1.00 15.00 C ATOM 326 NH1 ARG A 451 0.295 4.401 -8.715 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 0.445 6.597 -8.077 1.00 15.00 N ATOM 0 H ARG A 451 -6.016 3.874 -5.622 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.374 5.213 -7.799 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.746 2.732 -7.373 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.831 3.359 -9.007 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.254 5.669 -7.867 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -3.704 4.674 -6.533 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.097 3.522 -7.974 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.730 4.325 -9.398 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.015 6.448 -7.793 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.262 3.565 -8.894 1.00 15.00 H new ATOM 0 HH12 ARG A 451 1.305 4.380 -8.854 1.00 15.00 H new ATOM 0 HH21 ARG A 451 0.002 7.460 -7.762 1.00 15.00 H new ATOM 0 HH22 ARG A 451 1.454 6.564 -8.219 1.00 15.00 H new ATOM 341 N THR A 452 -7.200 2.201 -8.852 1.00 15.00 N ATOM 342 CA THR A 452 -8.178 1.387 -9.561 1.00 15.00 C ATOM 343 C THR A 452 -8.743 0.383 -8.559 1.00 15.00 C ATOM 344 O THR A 452 -9.604 -0.441 -8.868 1.00 15.00 O ATOM 345 CB THR A 452 -7.553 0.655 -10.776 1.00 15.00 C ATOM 346 OG1 THR A 452 -8.547 -0.110 -11.472 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.418 -0.264 -10.345 1.00 15.00 C ATOM 0 H THR A 452 -6.428 1.660 -8.461 1.00 15.00 H new ATOM 0 HA THR A 452 -8.965 2.025 -9.962 1.00 15.00 H new ATOM 0 HB THR A 452 -7.151 1.417 -11.443 1.00 15.00 H new ATOM 0 HG1 THR A 452 -9.276 -0.335 -10.857 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.001 -0.762 -11.220 1.00 15.00 H new ATOM 0 HG22 THR A 452 -5.640 0.323 -9.857 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.799 -1.011 -9.649 1.00 15.00 H new ATOM 355 N LEU A 453 -8.222 0.521 -7.339 1.00 15.00 N ATOM 356 CA LEU A 453 -8.225 -0.502 -6.300 1.00 15.00 C ATOM 357 C LEU A 453 -7.084 -1.443 -6.567 1.00 15.00 C ATOM 358 O LEU A 453 -7.261 -2.591 -6.973 1.00 15.00 O ATOM 359 CB LEU A 453 -9.538 -1.270 -6.125 1.00 15.00 C ATOM 360 CG LEU A 453 -10.652 -0.526 -5.391 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.523 -1.522 -4.655 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.089 0.500 -4.424 1.00 15.00 C ATOM 0 H LEU A 453 -7.769 1.384 -7.039 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.107 0.020 -5.350 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.905 -1.553 -7.111 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.327 -2.194 -5.586 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.252 0.010 -6.126 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.318 -0.992 -4.131 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.961 -2.220 -5.369 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.918 -2.072 -3.935 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -10.908 1.011 -3.918 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.463 -0.001 -3.686 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.491 1.227 -4.973 1.00 15.00 H new ATOM 374 N GLU A 454 -5.901 -0.904 -6.378 1.00 15.00 N ATOM 375 CA GLU A 454 -4.683 -1.598 -6.684 1.00 15.00 C ATOM 376 C GLU A 454 -3.875 -1.743 -5.411 1.00 15.00 C ATOM 377 O GLU A 454 -3.389 -0.762 -4.846 1.00 15.00 O ATOM 378 CB GLU A 454 -3.911 -0.836 -7.763 1.00 15.00 C ATOM 379 CG GLU A 454 -2.696 -1.567 -8.298 1.00 15.00 C ATOM 380 CD GLU A 454 -2.205 -0.968 -9.598 1.00 15.00 C ATOM 381 OE1 GLU A 454 -1.978 0.257 -9.647 1.00 15.00 O ATOM 382 OE2 GLU A 454 -2.047 -1.718 -10.582 1.00 15.00 O1- ATOM 0 H GLU A 454 -5.762 0.035 -6.005 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.895 -2.593 -7.075 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.585 -0.622 -8.592 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.592 0.123 -7.355 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.897 -1.533 -7.558 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.943 -2.617 -8.453 1.00 15.00 H new ATOM 389 N SER A 455 -3.816 -2.958 -4.925 1.00 15.00 N ATOM 390 CA SER A 455 -3.094 -3.262 -3.717 1.00 15.00 C ATOM 391 C SER A 455 -1.695 -3.746 -4.069 1.00 15.00 C ATOM 392 O SER A 455 -1.529 -4.792 -4.696 1.00 15.00 O ATOM 393 CB SER A 455 -3.865 -4.319 -2.933 1.00 15.00 C ATOM 394 OG SER A 455 -5.201 -3.903 -2.704 1.00 15.00 O ATOM 0 H SER A 455 -4.268 -3.764 -5.357 1.00 15.00 H new ATOM 0 HA SER A 455 -2.996 -2.371 -3.097 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.862 -5.260 -3.483 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.369 -4.505 -1.980 1.00 15.00 H new ATOM 0 HG SER A 455 -5.678 -4.596 -2.201 1.00 15.00 H new ATOM 400 N THR A 456 -0.698 -2.960 -3.703 1.00 15.00 N ATOM 401 CA THR A 456 0.680 -3.296 -4.003 1.00 15.00 C ATOM 402 C THR A 456 1.320 -4.010 -2.820 1.00 15.00 C ATOM 403 O THR A 456 1.251 -3.537 -1.685 1.00 15.00 O ATOM 404 CB THR A 456 1.483 -2.033 -4.352 1.00 15.00 C ATOM 405 OG1 THR A 456 0.596 -0.911 -4.450 1.00 15.00 O ATOM 406 CG2 THR A 456 2.218 -2.212 -5.672 1.00 15.00 C ATOM 0 H THR A 456 -0.819 -2.083 -3.196 1.00 15.00 H new ATOM 0 HA THR A 456 0.689 -3.962 -4.865 1.00 15.00 H new ATOM 0 HB THR A 456 2.215 -1.859 -3.563 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.541 -0.461 -3.581 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.780 -1.307 -5.901 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.904 -3.056 -5.595 1.00 15.00 H new ATOM 0 HG23 THR A 456 1.497 -2.402 -6.467 1.00 15.00 H new ATOM 414 N TRP A 457 1.912 -5.163 -3.086 1.00 15.00 N ATOM 415 CA TRP A 457 2.542 -5.959 -2.043 1.00 15.00 C ATOM 416 C TRP A 457 4.053 -5.908 -2.215 1.00 15.00 C ATOM 417 O TRP A 457 4.820 -6.472 -1.434 1.00 15.00 O ATOM 418 CB TRP A 457 1.963 -7.383 -2.059 1.00 15.00 C ATOM 419 CG TRP A 457 0.496 -7.341 -1.747 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.497 -6.924 -2.581 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.141 -7.671 -0.506 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.698 -6.932 -1.928 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.508 -7.389 -0.658 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.303 -8.169 0.717 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.427 -7.566 0.369 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.622 -8.361 1.728 1.00 15.00 C ATOM 427 CH2 TRP A 457 -1.967 -8.047 1.554 1.00 15.00 C ATOM 0 H TRP A 457 1.970 -5.571 -4.019 1.00 15.00 H new ATOM 0 HA TRP A 457 2.326 -5.552 -1.055 1.00 15.00 H new ATOM 0 HB2 TRP A 457 2.123 -7.839 -3.036 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.481 -8.004 -1.329 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.356 -6.629 -3.610 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.591 -6.643 -2.327 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.346 -8.400 0.873 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.472 -7.329 0.230 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.293 -8.764 2.674 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.656 -8.188 2.374 1.00 15.00 H new ATOM 438 N GLU A 458 4.452 -5.212 -3.269 1.00 15.00 N ATOM 439 CA GLU A 458 5.807 -4.729 -3.430 1.00 15.00 C ATOM 440 C GLU A 458 5.750 -3.209 -3.456 1.00 15.00 C ATOM 441 O GLU A 458 4.966 -2.634 -4.209 1.00 15.00 O ATOM 442 CB GLU A 458 6.435 -5.277 -4.712 1.00 15.00 C ATOM 443 CG GLU A 458 6.679 -6.775 -4.673 1.00 15.00 C ATOM 444 CD GLU A 458 7.326 -7.292 -5.935 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.515 -6.982 -6.173 1.00 15.00 O ATOM 446 OE2 GLU A 458 6.657 -8.024 -6.695 1.00 15.00 O1- ATOM 0 H GLU A 458 3.834 -4.966 -4.043 1.00 15.00 H new ATOM 0 HA GLU A 458 6.432 -5.070 -2.604 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.784 -5.045 -5.555 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.382 -4.767 -4.891 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.314 -7.014 -3.820 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.731 -7.290 -4.518 1.00 15.00 H new ATOM 453 N LYS A 459 6.565 -2.567 -2.636 1.00 15.00 N ATOM 454 CA LYS A 459 6.426 -1.136 -2.375 1.00 15.00 C ATOM 455 C LYS A 459 6.564 -0.296 -3.645 1.00 15.00 C ATOM 456 O LYS A 459 7.607 -0.306 -4.303 1.00 15.00 O ATOM 457 CB LYS A 459 7.451 -0.687 -1.334 1.00 15.00 C ATOM 458 CG LYS A 459 7.523 -1.605 -0.123 1.00 15.00 C ATOM 459 CD LYS A 459 8.123 -0.906 1.085 1.00 15.00 C ATOM 460 CE LYS A 459 9.482 -0.290 0.783 1.00 15.00 C ATOM 461 NZ LYS A 459 10.499 -1.311 0.413 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.334 -3.012 -2.136 1.00 15.00 H new ATOM 0 HA LYS A 459 5.419 -0.976 -1.989 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.434 -0.636 -1.801 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.203 0.321 -1.002 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.522 -1.960 0.123 1.00 15.00 H new ATOM 0 HG3 LYS A 459 8.121 -2.483 -0.368 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.442 -0.127 1.426 1.00 15.00 H new ATOM 0 HD3 LYS A 459 8.224 -1.621 1.902 1.00 15.00 H new ATOM 0 HE2 LYS A 459 9.379 0.428 -0.031 1.00 15.00 H new ATOM 0 HE3 LYS A 459 9.828 0.264 1.655 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.411 -0.844 0.234 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.606 -1.992 1.192 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 10.192 -1.812 -0.445 1.00 15.00 H new ATOM 475 N PRO A 460 5.503 0.459 -3.990 1.00 15.00 N ATOM 476 CA PRO A 460 5.472 1.304 -5.191 1.00 15.00 C ATOM 477 C PRO A 460 6.216 2.629 -5.010 1.00 15.00 C ATOM 478 O PRO A 460 6.316 3.424 -5.944 1.00 15.00 O ATOM 479 CB PRO A 460 3.977 1.555 -5.394 1.00 15.00 C ATOM 480 CG PRO A 460 3.395 1.507 -4.025 1.00 15.00 C ATOM 481 CD PRO A 460 4.228 0.524 -3.242 1.00 15.00 C ATOM 0 HA PRO A 460 5.967 0.826 -6.036 1.00 15.00 H new ATOM 0 HB2 PRO A 460 3.798 2.521 -5.866 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.533 0.798 -6.040 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.417 2.492 -3.559 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.352 1.193 -4.057 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.383 0.860 -2.217 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.747 -0.453 -3.188 1.00 15.00 H new