USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 449 ASN : amide:sc= -0.862! C(o=-0.93!,f=-9.8!) USER MOD Set 1.2: A 452 THR OG1 : rot 151:sc= -0.0723 USER MOD Set 2.1: A 445 THR OG1 : rot 49:sc= 1.23 USER MOD Set 2.2: A 447 TYR OH : rot -147:sc= 2 USER MOD Set 2.3: A 459 LYS NZ :NH3+ -124:sc= 2.44 (180deg=-0.136) USER MOD Single : A 436 THR OG1 : rot -64:sc= 0.54 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 USER MOD Single : A 444 LYS NZ :NH3+ -160:sc= 1.2 (180deg=0.951) USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.147 X(o=-0.15,f=-0.11) USER MOD Single : A 455 SER OG : rot 180:sc= -0.0494 USER MOD Single : A 456 THR OG1 : rot 176:sc= -0.873 USER MOD Single : A 461 GLN : amide:sc= -0.0674 X(o=-0.067,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -3.741 1.282 -2.778 1.00 15.00 N ATOM 54 CA TRP A 435 -2.705 0.981 -1.799 1.00 15.00 C ATOM 55 C TRP A 435 -3.328 0.817 -0.416 1.00 15.00 C ATOM 56 O TRP A 435 -3.882 1.770 0.137 1.00 15.00 O ATOM 57 CB TRP A 435 -1.655 2.101 -1.758 1.00 15.00 C ATOM 58 CG TRP A 435 -1.181 2.536 -3.111 1.00 15.00 C ATOM 59 CD1 TRP A 435 -1.616 3.621 -3.814 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.187 1.901 -3.924 1.00 15.00 C ATOM 61 NE1 TRP A 435 -0.960 3.698 -5.015 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.077 2.655 -5.107 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.620 0.770 -3.769 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.807 2.315 -6.126 1.00 15.00 C ATOM 65 CZ3 TRP A 435 1.496 0.433 -4.785 1.00 15.00 C ATOM 66 CH2 TRP A 435 1.584 1.203 -5.949 1.00 15.00 C ATOM 0 HA TRP A 435 -2.216 0.052 -2.092 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.075 2.961 -1.237 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.799 1.762 -1.175 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.368 4.318 -3.474 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -1.106 4.416 -5.725 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.561 0.171 -2.873 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.877 2.908 -7.026 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 2.123 -0.440 -4.677 1.00 15.00 H new ATOM 0 HH2 TRP A 435 2.279 0.914 -6.724 1.00 15.00 H new ATOM 77 N THR A 436 -3.264 -0.386 0.126 1.00 15.00 N ATOM 78 CA THR A 436 -3.753 -0.630 1.474 1.00 15.00 C ATOM 79 C THR A 436 -2.580 -0.711 2.449 1.00 15.00 C ATOM 80 O THR A 436 -1.609 -1.427 2.203 1.00 15.00 O ATOM 81 CB THR A 436 -4.591 -1.925 1.548 1.00 15.00 C ATOM 82 OG1 THR A 436 -3.844 -3.032 1.029 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.890 -1.778 0.765 1.00 15.00 C ATOM 0 H THR A 436 -2.880 -1.207 -0.343 1.00 15.00 H new ATOM 0 HA THR A 436 -4.399 0.203 1.751 1.00 15.00 H new ATOM 0 HB THR A 436 -4.831 -2.109 2.595 1.00 15.00 H new ATOM 0 HG1 THR A 436 -3.668 -2.890 0.075 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.462 -2.703 0.833 1.00 15.00 H new ATOM 0 HG22 THR A 436 -6.475 -0.958 1.182 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.663 -1.567 -0.280 1.00 15.00 H new ATOM 91 N GLU A 437 -2.664 0.030 3.546 1.00 15.00 N ATOM 92 CA GLU A 437 -1.571 0.075 4.509 1.00 15.00 C ATOM 93 C GLU A 437 -1.725 -1.003 5.566 1.00 15.00 C ATOM 94 O GLU A 437 -2.677 -0.986 6.347 1.00 15.00 O ATOM 95 CB GLU A 437 -1.504 1.428 5.215 1.00 15.00 C ATOM 96 CG GLU A 437 -1.266 2.610 4.298 1.00 15.00 C ATOM 97 CD GLU A 437 -0.968 3.871 5.079 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.845 4.310 5.849 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 0.154 4.410 4.950 1.00 15.00 O ATOM 0 H GLU A 437 -3.471 0.604 3.790 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.654 -0.089 3.943 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.437 1.587 5.755 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.707 1.396 5.958 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.434 2.390 3.629 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.144 2.768 3.672 1.00 15.00 H new ATOM 106 N TYR A 438 -0.796 -1.937 5.583 1.00 15.00 N ATOM 107 CA TYR A 438 -0.696 -2.885 6.674 1.00 15.00 C ATOM 108 C TYR A 438 0.560 -2.581 7.475 1.00 15.00 C ATOM 109 O TYR A 438 1.678 -2.752 6.987 1.00 15.00 O ATOM 110 CB TYR A 438 -0.676 -4.323 6.152 1.00 15.00 C ATOM 111 CG TYR A 438 -1.980 -4.763 5.525 1.00 15.00 C ATOM 112 CD1 TYR A 438 -2.978 -5.353 6.293 1.00 15.00 C ATOM 113 CD2 TYR A 438 -2.215 -4.590 4.165 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.172 -5.757 5.725 1.00 15.00 C ATOM 115 CE2 TYR A 438 -3.406 -4.990 3.591 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.379 -5.573 4.374 1.00 15.00 C ATOM 117 OH TYR A 438 -5.565 -5.973 3.801 1.00 15.00 O ATOM 0 H TYR A 438 -0.097 -2.060 4.851 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.570 -2.788 7.318 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.122 -4.421 5.416 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.434 -4.995 6.975 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.818 -5.498 7.351 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.454 -4.136 3.548 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.937 -6.214 6.335 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.574 -4.847 2.534 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.550 -5.771 2.842 1.00 15.00 H new ATOM 127 N LYS A 439 0.377 -2.091 8.690 1.00 15.00 N ATOM 128 CA LYS A 439 1.497 -1.641 9.496 1.00 15.00 C ATOM 129 C LYS A 439 1.747 -2.575 10.673 1.00 15.00 C ATOM 130 O LYS A 439 0.897 -2.749 11.546 1.00 15.00 O ATOM 131 CB LYS A 439 1.279 -0.195 9.967 1.00 15.00 C ATOM 132 CG LYS A 439 -0.035 0.057 10.693 1.00 15.00 C ATOM 133 CD LYS A 439 -0.176 1.527 11.057 1.00 15.00 C ATOM 134 CE LYS A 439 -1.400 1.795 11.918 1.00 15.00 C ATOM 135 NZ LYS A 439 -2.673 1.499 11.209 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.534 -1.995 9.138 1.00 15.00 H new ATOM 0 HA LYS A 439 2.390 -1.662 8.872 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.100 0.083 10.628 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.330 0.464 9.101 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.869 -0.248 10.061 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.080 -0.552 11.596 1.00 15.00 H new ATOM 0 HD2 LYS A 439 0.718 1.854 11.588 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.240 2.120 10.145 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.343 1.190 12.823 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.397 2.839 12.232 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.476 1.698 11.839 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -2.744 2.095 10.359 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.691 0.497 10.932 1.00 15.00 H new ATOM 149 N THR A 440 2.918 -3.185 10.670 1.00 15.00 N ATOM 150 CA THR A 440 3.322 -4.095 11.727 1.00 15.00 C ATOM 151 C THR A 440 4.272 -3.394 12.695 1.00 15.00 C ATOM 152 O THR A 440 5.008 -2.483 12.304 1.00 15.00 O ATOM 153 CB THR A 440 3.986 -5.366 11.147 1.00 15.00 C ATOM 154 OG1 THR A 440 4.441 -6.220 12.205 1.00 15.00 O ATOM 155 CG2 THR A 440 5.157 -5.011 10.240 1.00 15.00 C ATOM 0 H THR A 440 3.616 -3.064 9.936 1.00 15.00 H new ATOM 0 HA THR A 440 2.427 -4.401 12.269 1.00 15.00 H new ATOM 0 HB THR A 440 3.235 -5.891 10.556 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.857 -7.021 11.823 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.603 -5.925 9.848 1.00 15.00 H new ATOM 0 HG22 THR A 440 4.803 -4.396 9.413 1.00 15.00 H new ATOM 0 HG23 THR A 440 5.904 -4.458 10.810 1.00 15.00 H new ATOM 163 N ALA A 441 4.246 -3.815 13.959 1.00 15.00 N ATOM 164 CA ALA A 441 5.061 -3.205 15.009 1.00 15.00 C ATOM 165 C ALA A 441 6.557 -3.398 14.760 1.00 15.00 C ATOM 166 O ALA A 441 7.390 -2.843 15.476 1.00 15.00 O ATOM 167 CB ALA A 441 4.677 -3.778 16.363 1.00 15.00 C ATOM 0 H ALA A 441 3.662 -4.586 14.283 1.00 15.00 H new ATOM 0 HA ALA A 441 4.865 -2.133 14.997 1.00 15.00 H new ATOM 0 HB1 ALA A 441 5.289 -3.318 17.139 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.625 -3.572 16.560 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.841 -4.856 16.362 1.00 15.00 H new ATOM 173 N ASP A 442 6.889 -4.180 13.737 1.00 15.00 N ATOM 174 CA ASP A 442 8.280 -4.388 13.335 1.00 15.00 C ATOM 175 C ASP A 442 8.825 -3.137 12.635 1.00 15.00 C ATOM 176 O ASP A 442 9.996 -3.068 12.266 1.00 15.00 O ATOM 177 CB ASP A 442 8.373 -5.612 12.409 1.00 15.00 C ATOM 178 CG ASP A 442 9.788 -5.921 11.953 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.622 -6.300 12.798 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 10.067 -5.794 10.740 1.00 15.00 O ATOM 0 H ASP A 442 6.210 -4.684 13.167 1.00 15.00 H new ATOM 0 HA ASP A 442 8.886 -4.571 14.222 1.00 15.00 H new ATOM 0 HB2 ASP A 442 7.969 -6.481 12.928 1.00 15.00 H new ATOM 0 HB3 ASP A 442 7.746 -5.443 11.533 1.00 15.00 H new ATOM 185 N GLY A 443 7.958 -2.145 12.462 1.00 15.00 N ATOM 186 CA GLY A 443 8.355 -0.909 11.822 1.00 15.00 C ATOM 187 C GLY A 443 8.180 -0.980 10.324 1.00 15.00 C ATOM 188 O GLY A 443 8.820 -0.243 9.574 1.00 15.00 O ATOM 0 H GLY A 443 6.982 -2.178 12.756 1.00 15.00 H new ATOM 0 HA2 GLY A 443 7.762 -0.085 12.220 1.00 15.00 H new ATOM 0 HA3 GLY A 443 9.397 -0.695 12.058 1.00 15.00 H new ATOM 192 N LYS A 444 7.303 -1.873 9.889 1.00 15.00 N ATOM 193 CA LYS A 444 7.086 -2.100 8.470 1.00 15.00 C ATOM 194 C LYS A 444 5.663 -1.745 8.076 1.00 15.00 C ATOM 195 O LYS A 444 4.699 -2.298 8.611 1.00 15.00 O ATOM 196 CB LYS A 444 7.350 -3.562 8.113 1.00 15.00 C ATOM 197 CG LYS A 444 8.739 -4.064 8.466 1.00 15.00 C ATOM 198 CD LYS A 444 9.825 -3.298 7.730 1.00 15.00 C ATOM 199 CE LYS A 444 11.138 -4.060 7.751 1.00 15.00 C ATOM 200 NZ LYS A 444 11.604 -4.343 9.139 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.729 -2.453 10.501 1.00 15.00 H new ATOM 0 HA LYS A 444 7.780 -1.460 7.925 1.00 15.00 H new ATOM 0 HB2 LYS A 444 6.614 -4.184 8.622 1.00 15.00 H new ATOM 0 HB3 LYS A 444 7.193 -3.694 7.043 1.00 15.00 H new ATOM 0 HG2 LYS A 444 8.895 -3.972 9.541 1.00 15.00 H new ATOM 0 HG3 LYS A 444 8.814 -5.124 8.222 1.00 15.00 H new ATOM 0 HD2 LYS A 444 9.517 -3.125 6.699 1.00 15.00 H new ATOM 0 HD3 LYS A 444 9.961 -2.320 8.191 1.00 15.00 H new ATOM 0 HE2 LYS A 444 11.019 -4.999 7.211 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.899 -3.484 7.225 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.624 -4.547 9.128 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 11.423 -3.515 9.742 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 11.091 -5.165 9.517 1.00 15.00 H new ATOM 214 N THR A 445 5.538 -0.814 7.154 1.00 15.00 N ATOM 215 CA THR A 445 4.261 -0.525 6.540 1.00 15.00 C ATOM 216 C THR A 445 4.240 -1.101 5.133 1.00 15.00 C ATOM 217 O THR A 445 4.743 -0.485 4.195 1.00 15.00 O ATOM 218 CB THR A 445 3.974 0.992 6.490 1.00 15.00 C ATOM 219 OG1 THR A 445 5.130 1.710 6.034 1.00 15.00 O ATOM 220 CG2 THR A 445 3.559 1.515 7.855 1.00 15.00 C ATOM 0 H THR A 445 6.310 -0.242 6.812 1.00 15.00 H new ATOM 0 HA THR A 445 3.482 -0.985 7.148 1.00 15.00 H new ATOM 0 HB THR A 445 3.154 1.149 5.790 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.478 1.288 5.221 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.363 2.585 7.790 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.656 1.000 8.183 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.360 1.335 8.572 1.00 15.00 H new ATOM 228 N TYR A 446 3.705 -2.304 4.996 1.00 15.00 N ATOM 229 CA TYR A 446 3.678 -2.957 3.703 1.00 15.00 C ATOM 230 C TYR A 446 2.326 -2.751 3.031 1.00 15.00 C ATOM 231 O TYR A 446 1.279 -3.134 3.555 1.00 15.00 O ATOM 232 CB TYR A 446 4.051 -4.449 3.808 1.00 15.00 C ATOM 233 CG TYR A 446 3.216 -5.277 4.766 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.459 -5.256 6.134 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.204 -6.104 4.295 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.717 -6.030 7.004 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.454 -6.880 5.158 1.00 15.00 C ATOM 238 CZ TYR A 446 1.715 -6.841 6.511 1.00 15.00 C ATOM 239 OH TYR A 446 0.972 -7.617 7.374 1.00 15.00 O ATOM 0 H TYR A 446 3.289 -2.841 5.757 1.00 15.00 H new ATOM 0 HA TYR A 446 4.438 -2.494 3.073 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.976 -4.893 2.815 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.095 -4.522 4.112 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.242 -4.623 6.524 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.000 -6.141 3.235 1.00 15.00 H new ATOM 0 HE1 TYR A 446 2.920 -6.001 8.064 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.668 -7.513 4.775 1.00 15.00 H new ATOM 0 HH TYR A 446 0.308 -8.127 6.865 1.00 15.00 H new ATOM 249 N TYR A 447 2.372 -2.114 1.876 1.00 15.00 N ATOM 250 CA TYR A 447 1.186 -1.753 1.127 1.00 15.00 C ATOM 251 C TYR A 447 0.802 -2.869 0.172 1.00 15.00 C ATOM 252 O TYR A 447 1.575 -3.215 -0.724 1.00 15.00 O ATOM 253 CB TYR A 447 1.434 -0.467 0.331 1.00 15.00 C ATOM 254 CG TYR A 447 1.699 0.756 1.184 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.842 0.852 1.975 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.803 1.817 1.202 1.00 15.00 C ATOM 257 CE1 TYR A 447 3.079 1.965 2.755 1.00 15.00 C ATOM 258 CE2 TYR A 447 1.036 2.933 1.979 1.00 15.00 C ATOM 259 CZ TYR A 447 2.172 3.002 2.754 1.00 15.00 C ATOM 260 OH TYR A 447 2.397 4.112 3.538 1.00 15.00 O ATOM 0 H TYR A 447 3.243 -1.830 1.428 1.00 15.00 H new ATOM 0 HA TYR A 447 0.372 -1.591 1.833 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.285 -0.623 -0.333 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.568 -0.273 -0.301 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.555 0.041 1.978 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.091 1.768 0.598 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.970 2.023 3.363 1.00 15.00 H new ATOM 0 HE2 TYR A 447 0.330 3.750 1.979 1.00 15.00 H new ATOM 0 HH TYR A 447 1.540 4.469 3.854 1.00 15.00 H new ATOM 270 N TYR A 448 -0.380 -3.427 0.359 1.00 15.00 N ATOM 271 CA TYR A 448 -0.880 -4.434 -0.553 1.00 15.00 C ATOM 272 C TYR A 448 -1.664 -3.754 -1.661 1.00 15.00 C ATOM 273 O TYR A 448 -2.716 -3.153 -1.425 1.00 15.00 O ATOM 274 CB TYR A 448 -1.757 -5.461 0.169 1.00 15.00 C ATOM 275 CG TYR A 448 -2.297 -6.539 -0.746 1.00 15.00 C ATOM 276 CD1 TYR A 448 -1.483 -7.575 -1.186 1.00 15.00 C ATOM 277 CD2 TYR A 448 -3.619 -6.519 -1.175 1.00 15.00 C ATOM 278 CE1 TYR A 448 -1.971 -8.558 -2.027 1.00 15.00 C ATOM 279 CE2 TYR A 448 -4.112 -7.499 -2.012 1.00 15.00 C ATOM 280 CZ TYR A 448 -3.284 -8.516 -2.437 1.00 15.00 C ATOM 281 OH TYR A 448 -3.772 -9.490 -3.275 1.00 15.00 O ATOM 0 H TYR A 448 -1.007 -3.200 1.131 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.032 -4.973 -0.976 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.177 -5.928 0.965 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.592 -4.945 0.643 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.452 -7.613 -0.866 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -4.271 -5.723 -0.848 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -1.324 -9.356 -2.361 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -5.143 -7.469 -2.333 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.717 -9.313 -3.467 1.00 15.00 H new ATOM 291 N ASN A 449 -1.129 -3.822 -2.862 1.00 15.00 N ATOM 292 CA ASN A 449 -1.730 -3.149 -3.995 1.00 15.00 C ATOM 293 C ASN A 449 -2.227 -4.155 -5.016 1.00 15.00 C ATOM 294 O ASN A 449 -1.592 -5.188 -5.244 1.00 15.00 O ATOM 295 CB ASN A 449 -0.723 -2.203 -4.649 1.00 15.00 C ATOM 296 CG ASN A 449 0.474 -2.922 -5.239 1.00 15.00 C ATOM 297 OD1 ASN A 449 0.441 -3.362 -6.384 1.00 15.00 O ATOM 298 ND2 ASN A 449 1.540 -3.037 -4.468 1.00 15.00 N ATOM 0 H ASN A 449 -0.276 -4.338 -3.079 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.579 -2.570 -3.632 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.223 -1.637 -5.435 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.377 -1.482 -3.908 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.375 -3.505 -4.819 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.528 -2.658 -3.521 1.00 15.00 H new ATOM 305 N ASN A 450 -3.349 -3.830 -5.646 1.00 15.00 N ATOM 306 CA ASN A 450 -3.896 -4.647 -6.722 1.00 15.00 C ATOM 307 C ASN A 450 -3.241 -4.263 -8.047 1.00 15.00 C ATOM 308 O ASN A 450 -3.589 -4.784 -9.104 1.00 15.00 O ATOM 309 CB ASN A 450 -5.422 -4.483 -6.815 1.00 15.00 C ATOM 310 CG ASN A 450 -5.848 -3.052 -7.099 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.913 -2.628 -8.252 1.00 15.00 O ATOM 312 ND2 ASN A 450 -6.164 -2.303 -6.050 1.00 15.00 N ATOM 0 H ASN A 450 -3.901 -3.000 -5.428 1.00 15.00 H new ATOM 0 HA ASN A 450 -3.682 -5.694 -6.506 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -5.805 -5.133 -7.602 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.875 -4.813 -5.880 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -6.473 -1.341 -6.185 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.098 -2.690 -5.109 1.00 15.00 H new ATOM 319 N ARG A 451 -2.279 -3.353 -7.966 1.00 15.00 N ATOM 320 CA ARG A 451 -1.532 -2.898 -9.130 1.00 15.00 C ATOM 321 C ARG A 451 -0.665 -4.032 -9.681 1.00 15.00 C ATOM 322 O ARG A 451 -0.818 -4.441 -10.831 1.00 15.00 O ATOM 323 CB ARG A 451 -0.693 -1.680 -8.730 1.00 15.00 C ATOM 324 CG ARG A 451 0.278 -1.175 -9.785 1.00 15.00 C ATOM 325 CD ARG A 451 0.746 0.230 -9.431 1.00 15.00 C ATOM 326 NE ARG A 451 2.049 0.564 -10.004 1.00 15.00 N ATOM 327 CZ ARG A 451 2.368 1.774 -10.472 1.00 15.00 C ATOM 328 NH1 ARG A 451 1.435 2.711 -10.595 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 3.612 2.030 -10.846 1.00 15.00 N ATOM 0 H ARG A 451 -1.995 -2.910 -7.092 1.00 15.00 H new ATOM 0 HA ARG A 451 -2.216 -2.604 -9.926 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -1.369 -0.867 -8.465 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.128 -1.930 -7.832 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.134 -1.846 -9.854 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.204 -1.171 -10.763 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.007 0.951 -9.780 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.798 0.326 -8.347 1.00 15.00 H new ATOM 0 HE ARG A 451 2.756 -0.170 -10.049 1.00 15.00 H new ATOM 0 HH11 ARG A 451 0.471 2.508 -10.332 1.00 15.00 H new ATOM 0 HH12 ARG A 451 1.683 3.634 -10.953 1.00 15.00 H new ATOM 0 HH21 ARG A 451 4.325 1.304 -10.777 1.00 15.00 H new ATOM 0 HH22 ARG A 451 3.857 2.953 -11.204 1.00 15.00 H new ATOM 343 N THR A 452 0.239 -4.540 -8.855 1.00 15.00 N ATOM 344 CA THR A 452 1.027 -5.712 -9.216 1.00 15.00 C ATOM 345 C THR A 452 0.676 -6.924 -8.342 1.00 15.00 C ATOM 346 O THR A 452 1.251 -8.000 -8.510 1.00 15.00 O ATOM 347 CB THR A 452 2.539 -5.421 -9.122 1.00 15.00 C ATOM 348 OG1 THR A 452 2.831 -4.719 -7.911 1.00 15.00 O ATOM 349 CG2 THR A 452 3.010 -4.602 -10.315 1.00 15.00 C ATOM 0 H THR A 452 0.445 -4.160 -7.931 1.00 15.00 H new ATOM 0 HA THR A 452 0.779 -5.951 -10.250 1.00 15.00 H new ATOM 0 HB THR A 452 3.068 -6.374 -9.124 1.00 15.00 H new ATOM 0 HG1 THR A 452 3.742 -4.933 -7.621 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.079 -4.410 -10.225 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.816 -5.154 -11.235 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.472 -3.654 -10.341 1.00 15.00 H new ATOM 357 N LEU A 453 -0.274 -6.739 -7.418 1.00 15.00 N ATOM 358 CA LEU A 453 -0.689 -7.791 -6.482 1.00 15.00 C ATOM 359 C LEU A 453 0.464 -8.195 -5.567 1.00 15.00 C ATOM 360 O LEU A 453 0.864 -9.361 -5.522 1.00 15.00 O ATOM 361 CB LEU A 453 -1.246 -9.028 -7.210 1.00 15.00 C ATOM 362 CG LEU A 453 -2.660 -8.889 -7.793 1.00 15.00 C ATOM 363 CD1 LEU A 453 -3.628 -8.369 -6.743 1.00 15.00 C ATOM 364 CD2 LEU A 453 -2.665 -7.991 -9.022 1.00 15.00 C ATOM 0 H LEU A 453 -0.775 -5.859 -7.298 1.00 15.00 H new ATOM 0 HA LEU A 453 -1.492 -7.373 -5.875 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -0.564 -9.285 -8.021 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -1.243 -9.866 -6.513 1.00 15.00 H new ATOM 0 HG LEU A 453 -2.990 -9.880 -8.103 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -4.623 -8.279 -7.179 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -3.661 -9.063 -5.903 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -3.295 -7.392 -6.393 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -3.680 -7.913 -9.411 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -2.303 -7.000 -8.750 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -2.015 -8.417 -9.786 1.00 15.00 H new ATOM 376 N GLU A 454 0.996 -7.225 -4.843 1.00 15.00 N ATOM 377 CA GLU A 454 2.122 -7.470 -3.951 1.00 15.00 C ATOM 378 C GLU A 454 2.087 -6.519 -2.761 1.00 15.00 C ATOM 379 O GLU A 454 1.579 -5.401 -2.864 1.00 15.00 O ATOM 380 CB GLU A 454 3.450 -7.323 -4.697 1.00 15.00 C ATOM 381 CG GLU A 454 3.756 -5.903 -5.142 1.00 15.00 C ATOM 382 CD GLU A 454 5.115 -5.783 -5.800 1.00 15.00 C ATOM 383 OE1 GLU A 454 6.125 -5.698 -5.073 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 5.179 -5.776 -7.048 1.00 15.00 O ATOM 0 H GLU A 454 0.668 -6.259 -4.854 1.00 15.00 H new ATOM 0 HA GLU A 454 2.039 -8.493 -3.584 1.00 15.00 H new ATOM 0 HB2 GLU A 454 4.257 -7.673 -4.053 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.437 -7.972 -5.573 1.00 15.00 H new ATOM 0 HG2 GLU A 454 2.987 -5.570 -5.839 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.713 -5.238 -4.279 1.00 15.00 H new ATOM 391 N SER A 455 2.609 -6.970 -1.633 1.00 15.00 N ATOM 392 CA SER A 455 2.771 -6.111 -0.473 1.00 15.00 C ATOM 393 C SER A 455 4.189 -5.538 -0.453 1.00 15.00 C ATOM 394 O SER A 455 5.149 -6.246 -0.155 1.00 15.00 O ATOM 395 CB SER A 455 2.491 -6.896 0.810 1.00 15.00 C ATOM 396 OG SER A 455 1.239 -7.562 0.731 1.00 15.00 O ATOM 0 H SER A 455 2.929 -7.929 -1.496 1.00 15.00 H new ATOM 0 HA SER A 455 2.058 -5.289 -0.533 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.285 -7.624 0.977 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.494 -6.219 1.664 1.00 15.00 H new ATOM 0 HG SER A 455 1.080 -8.059 1.560 1.00 15.00 H new ATOM 402 N THR A 456 4.321 -4.271 -0.812 1.00 15.00 N ATOM 403 CA THR A 456 5.632 -3.647 -0.915 1.00 15.00 C ATOM 404 C THR A 456 5.849 -2.645 0.216 1.00 15.00 C ATOM 405 O THR A 456 4.903 -2.043 0.712 1.00 15.00 O ATOM 406 CB THR A 456 5.824 -2.958 -2.287 1.00 15.00 C ATOM 407 OG1 THR A 456 7.109 -2.324 -2.342 1.00 15.00 O ATOM 408 CG2 THR A 456 4.724 -1.932 -2.551 1.00 15.00 C ATOM 0 H THR A 456 3.539 -3.655 -1.037 1.00 15.00 H new ATOM 0 HA THR A 456 6.377 -4.438 -0.827 1.00 15.00 H new ATOM 0 HB THR A 456 5.765 -3.724 -3.061 1.00 15.00 H new ATOM 0 HG1 THR A 456 7.247 -1.941 -3.233 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.887 -1.465 -3.523 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.754 -2.429 -2.545 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.745 -1.168 -1.774 1.00 15.00 H new ATOM 416 N PHE A 457 7.101 -2.472 0.622 1.00 15.00 N ATOM 417 CA PHE A 457 7.431 -1.613 1.757 1.00 15.00 C ATOM 418 C PHE A 457 7.639 -0.166 1.318 1.00 15.00 C ATOM 419 O PHE A 457 7.942 0.704 2.138 1.00 15.00 O ATOM 420 CB PHE A 457 8.691 -2.127 2.461 1.00 15.00 C ATOM 421 CG PHE A 457 8.544 -3.502 3.057 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.747 -4.634 2.283 1.00 15.00 C ATOM 423 CD2 PHE A 457 8.213 -3.661 4.395 1.00 15.00 C ATOM 424 CE1 PHE A 457 8.619 -5.898 2.830 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.084 -4.923 4.947 1.00 15.00 C ATOM 426 CZ PHE A 457 8.288 -6.042 4.164 1.00 15.00 C ATOM 0 H PHE A 457 7.907 -2.915 0.182 1.00 15.00 H new ATOM 0 HA PHE A 457 6.591 -1.641 2.451 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.514 -2.138 1.747 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.964 -1.427 3.251 1.00 15.00 H new ATOM 0 HD1 PHE A 457 9.008 -4.528 1.240 1.00 15.00 H new ATOM 0 HD2 PHE A 457 8.054 -2.789 5.013 1.00 15.00 H new ATOM 0 HE1 PHE A 457 8.778 -6.772 2.215 1.00 15.00 H new ATOM 0 HE2 PHE A 457 7.824 -5.033 5.989 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.189 -7.028 4.593 1.00 15.00 H new ATOM 436 N GLU A 458 7.473 0.087 0.027 1.00 15.00 N ATOM 437 CA GLU A 458 7.653 1.426 -0.522 1.00 15.00 C ATOM 438 C GLU A 458 6.374 2.244 -0.359 1.00 15.00 C ATOM 439 O GLU A 458 5.272 1.728 -0.541 1.00 15.00 O ATOM 440 CB GLU A 458 8.042 1.338 -2.003 1.00 15.00 C ATOM 441 CG GLU A 458 6.973 0.698 -2.875 1.00 15.00 C ATOM 442 CD GLU A 458 7.466 0.360 -4.263 1.00 15.00 C ATOM 443 OE1 GLU A 458 8.164 -0.667 -4.415 1.00 15.00 O1- ATOM 444 OE2 GLU A 458 7.150 1.106 -5.211 1.00 15.00 O ATOM 0 H GLU A 458 7.213 -0.619 -0.662 1.00 15.00 H new ATOM 0 HA GLU A 458 8.454 1.924 0.024 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.251 2.341 -2.376 1.00 15.00 H new ATOM 0 HB3 GLU A 458 8.965 0.765 -2.094 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.614 -0.211 -2.392 1.00 15.00 H new ATOM 0 HG3 GLU A 458 6.122 1.375 -2.953 1.00 15.00 H new ATOM 451 N LYS A 459 6.524 3.514 -0.005 1.00 15.00 N ATOM 452 CA LYS A 459 5.389 4.422 0.075 1.00 15.00 C ATOM 453 C LYS A 459 5.265 5.218 -1.221 1.00 15.00 C ATOM 454 O LYS A 459 6.020 6.162 -1.446 1.00 15.00 O ATOM 455 CB LYS A 459 5.536 5.378 1.263 1.00 15.00 C ATOM 456 CG LYS A 459 5.557 4.673 2.607 1.00 15.00 C ATOM 457 CD LYS A 459 5.717 5.658 3.754 1.00 15.00 C ATOM 458 CE LYS A 459 5.724 4.940 5.093 1.00 15.00 C ATOM 459 NZ LYS A 459 4.413 4.308 5.393 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.421 3.938 0.231 1.00 15.00 H new ATOM 0 HA LYS A 459 4.486 3.829 0.221 1.00 15.00 H new ATOM 0 HB2 LYS A 459 6.456 5.950 1.147 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.713 6.092 1.249 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.633 4.109 2.737 1.00 15.00 H new ATOM 0 HG3 LYS A 459 6.375 3.953 2.628 1.00 15.00 H new ATOM 0 HD2 LYS A 459 6.645 6.216 3.632 1.00 15.00 H new ATOM 0 HD3 LYS A 459 4.904 6.383 3.731 1.00 15.00 H new ATOM 0 HE2 LYS A 459 6.502 4.177 5.091 1.00 15.00 H new ATOM 0 HE3 LYS A 459 5.974 5.648 5.883 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 4.060 4.658 6.307 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.732 4.548 4.644 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 4.528 3.275 5.439 1.00 15.00 H new ATOM 473 N PRO A 460 4.349 4.816 -2.117 1.00 15.00 N ATOM 474 CA PRO A 460 4.154 5.487 -3.400 1.00 15.00 C ATOM 475 C PRO A 460 3.326 6.763 -3.272 1.00 15.00 C ATOM 476 O PRO A 460 2.314 6.795 -2.570 1.00 15.00 O ATOM 477 CB PRO A 460 3.394 4.455 -4.247 1.00 15.00 C ATOM 478 CG PRO A 460 3.274 3.228 -3.401 1.00 15.00 C ATOM 479 CD PRO A 460 3.447 3.672 -1.979 1.00 15.00 C ATOM 0 HA PRO A 460 5.105 5.798 -3.832 1.00 15.00 H new ATOM 0 HB2 PRO A 460 2.411 4.831 -4.529 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.930 4.240 -5.171 1.00 15.00 H new ATOM 0 HG2 PRO A 460 2.304 2.752 -3.543 1.00 15.00 H new ATOM 0 HG3 PRO A 460 4.032 2.494 -3.673 1.00 15.00 H new ATOM 0 HD2 PRO A 460 2.498 3.955 -1.523 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.878 2.887 -1.357 1.00 15.00 H new ATOM 487 N GLN A 461 3.738 7.798 -3.995 1.00 15.00 N ATOM 488 CA GLN A 461 3.025 9.074 -4.006 1.00 15.00 C ATOM 489 C GLN A 461 1.710 8.956 -4.792 1.00 15.00 C ATOM 490 O GLN A 461 0.990 9.937 -4.979 1.00 15.00 O ATOM 491 CB GLN A 461 3.917 10.156 -4.627 1.00 15.00 C ATOM 492 CG GLN A 461 3.484 11.581 -4.307 1.00 15.00 C ATOM 493 CD GLN A 461 3.686 11.937 -2.845 1.00 15.00 C ATOM 494 OE1 GLN A 461 2.806 11.733 -2.011 1.00 15.00 O ATOM 495 NE2 GLN A 461 4.845 12.488 -2.524 1.00 15.00 N ATOM 0 H GLN A 461 4.569 7.779 -4.586 1.00 15.00 H new ATOM 0 HA GLN A 461 2.784 9.350 -2.979 1.00 15.00 H new ATOM 0 HB2 GLN A 461 4.940 10.012 -4.279 1.00 15.00 H new ATOM 0 HB3 GLN A 461 3.927 10.026 -5.709 1.00 15.00 H new ATOM 0 HG2 GLN A 461 4.048 12.277 -4.928 1.00 15.00 H new ATOM 0 HG3 GLN A 461 2.432 11.704 -4.565 1.00 15.00 H new ATOM 0 HE21 GLN A 461 5.553 12.643 -3.242 1.00 15.00 H new ATOM 0 HE22 GLN A 461 5.031 12.758 -1.558 1.00 15.00 H new ATOM 504 N GLU A 462 1.402 7.743 -5.244 1.00 15.00 N ATOM 505 CA GLU A 462 0.169 7.477 -5.983 1.00 15.00 C ATOM 506 C GLU A 462 -1.016 7.434 -5.020 1.00 15.00 C ATOM 507 O GLU A 462 -2.178 7.400 -5.436 1.00 15.00 O ATOM 508 CB GLU A 462 0.254 6.138 -6.725 1.00 15.00 C ATOM 509 CG GLU A 462 1.638 5.797 -7.253 1.00 15.00 C ATOM 510 CD GLU A 462 2.113 6.744 -8.334 1.00 15.00 C ATOM 511 OE1 GLU A 462 2.641 7.821 -7.997 1.00 15.00 O ATOM 512 OE2 GLU A 462 1.973 6.408 -9.528 1.00 15.00 O1- ATOM 0 H GLU A 462 1.994 6.923 -5.110 1.00 15.00 H new ATOM 0 HA GLU A 462 0.032 8.278 -6.709 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -0.071 5.343 -6.053 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -0.446 6.155 -7.560 1.00 15.00 H new ATOM 0 HG2 GLU A 462 2.349 5.813 -6.427 1.00 15.00 H new ATOM 0 HG3 GLU A 462 1.629 4.781 -7.647 1.00 15.00 H new