USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=13 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 445 THR OG1 : rot 48:sc= 0.444 USER MOD Set 1.2: A 447 TYR OH : rot 180:sc= -0.31 USER MOD Set 1.3: A 459 LYS NZ :NH3+ -122:sc= 0.798 (180deg=-0.175) USER MOD Single : A 436 THR OG1 : rot -53:sc= -1.33! USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 162:sc= -0.0524 (180deg=-0.325) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ -149:sc= 0.119 (180deg=-0.201) 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 449 ASN : amide:sc= -1.66! C(o=-1.7!,f=-13!) USER MOD Single : A 450 ASN : amide:sc= 0.161 K(o=0.16,f=-4.6!) USER MOD Single : A 452 THR OG1 : rot -111:sc= 1.2 USER MOD Single : A 455 SER OG : rot 90:sc= -1.63! USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 461 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -4.481 0.063 -2.855 1.00 15.00 N ATOM 54 CA TRP A 435 -3.406 0.033 -1.874 1.00 15.00 C ATOM 55 C TRP A 435 -3.963 -0.280 -0.496 1.00 15.00 C ATOM 56 O TRP A 435 -4.724 0.510 0.066 1.00 15.00 O ATOM 57 CB TRP A 435 -2.655 1.370 -1.803 1.00 15.00 C ATOM 58 CG TRP A 435 -2.213 1.912 -3.126 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.760 2.968 -3.781 1.00 15.00 C ATOM 60 CD2 TRP A 435 -1.137 1.445 -3.946 1.00 15.00 C ATOM 61 NE1 TRP A 435 -2.109 3.181 -4.968 1.00 15.00 N ATOM 62 CE2 TRP A 435 -1.105 2.259 -5.092 1.00 15.00 C ATOM 63 CE3 TRP A 435 -0.199 0.418 -3.825 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.177 2.076 -6.111 1.00 15.00 C ATOM 65 CZ3 TRP A 435 0.724 0.237 -4.840 1.00 15.00 C ATOM 66 CH2 TRP A 435 0.728 1.061 -5.968 1.00 15.00 C ATOM 0 HA TRP A 435 -2.709 -0.743 -2.190 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.298 2.107 -1.321 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.779 1.245 -1.166 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.590 3.556 -3.418 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -2.335 3.907 -5.647 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.194 -0.223 -2.956 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -0.171 2.712 -6.984 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.454 -0.555 -4.759 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.461 0.893 -6.743 1.00 15.00 H new ATOM 77 N THR A 436 -3.607 -1.431 0.037 1.00 15.00 N ATOM 78 CA THR A 436 -3.951 -1.755 1.406 1.00 15.00 C ATOM 79 C THR A 436 -2.744 -1.516 2.301 1.00 15.00 C ATOM 80 O THR A 436 -1.750 -2.240 2.226 1.00 15.00 O ATOM 81 CB THR A 436 -4.438 -3.213 1.557 1.00 15.00 C ATOM 82 OG1 THR A 436 -3.530 -4.111 0.911 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.828 -3.392 0.969 1.00 15.00 C ATOM 0 H THR A 436 -3.082 -2.155 -0.454 1.00 15.00 H new ATOM 0 HA THR A 436 -4.775 -1.107 1.705 1.00 15.00 H new ATOM 0 HB THR A 436 -4.478 -3.439 2.623 1.00 15.00 H new ATOM 0 HG1 THR A 436 -3.395 -3.828 -0.018 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.144 -4.428 1.090 1.00 15.00 H new ATOM 0 HG22 THR A 436 -6.529 -2.736 1.486 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.810 -3.140 -0.091 1.00 15.00 H new ATOM 91 N GLU A 437 -2.814 -0.480 3.122 1.00 15.00 N ATOM 92 CA GLU A 437 -1.693 -0.123 3.970 1.00 15.00 C ATOM 93 C GLU A 437 -1.777 -0.838 5.309 1.00 15.00 C ATOM 94 O GLU A 437 -2.619 -0.527 6.152 1.00 15.00 O ATOM 95 CB GLU A 437 -1.611 1.397 4.167 1.00 15.00 C ATOM 96 CG GLU A 437 -2.887 2.040 4.689 1.00 15.00 C ATOM 97 CD GLU A 437 -2.724 3.525 4.945 1.00 15.00 C ATOM 98 OE1 GLU A 437 -2.065 3.889 5.943 1.00 15.00 O ATOM 99 OE2 GLU A 437 -3.250 4.338 4.151 1.00 15.00 O1- ATOM 0 H GLU A 437 -3.631 0.124 3.217 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.780 -0.446 3.470 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.800 1.617 4.861 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.350 1.860 3.215 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -3.690 1.884 3.968 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -3.188 1.546 5.613 1.00 15.00 H new ATOM 106 N TYR A 438 -0.928 -1.833 5.485 1.00 15.00 N ATOM 107 CA TYR A 438 -0.869 -2.559 6.736 1.00 15.00 C ATOM 108 C TYR A 438 0.354 -2.132 7.531 1.00 15.00 C ATOM 109 O TYR A 438 1.494 -2.380 7.130 1.00 15.00 O ATOM 110 CB TYR A 438 -0.859 -4.068 6.490 1.00 15.00 C ATOM 111 CG TYR A 438 -2.163 -4.604 5.939 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.202 -4.954 6.790 1.00 15.00 C ATOM 113 CD2 TYR A 438 -2.359 -4.756 4.570 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.397 -5.441 6.297 1.00 15.00 C ATOM 115 CE2 TYR A 438 -3.554 -5.241 4.068 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.570 -5.581 4.938 1.00 15.00 C ATOM 117 OH TYR A 438 -5.766 -6.059 4.448 1.00 15.00 O ATOM 0 H TYR A 438 -0.270 -2.156 4.776 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.760 -2.322 7.317 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -0.055 -4.308 5.794 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.634 -4.578 7.426 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.074 -4.844 7.857 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.565 -4.491 3.887 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.193 -5.711 6.975 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.691 -5.353 3.003 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.727 -6.097 3.470 1.00 15.00 H new ATOM 127 N LYS A 439 0.109 -1.457 8.640 1.00 15.00 N ATOM 128 CA LYS A 439 1.174 -0.960 9.488 1.00 15.00 C ATOM 129 C LYS A 439 1.425 -1.936 10.626 1.00 15.00 C ATOM 130 O LYS A 439 0.624 -2.041 11.553 1.00 15.00 O ATOM 131 CB LYS A 439 0.803 0.420 10.042 1.00 15.00 C ATOM 132 CG LYS A 439 1.894 1.082 10.866 1.00 15.00 C ATOM 133 CD LYS A 439 1.380 2.353 11.520 1.00 15.00 C ATOM 134 CE LYS A 439 2.510 3.209 12.067 1.00 15.00 C ATOM 135 NZ LYS A 439 3.369 3.748 10.977 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.829 -1.240 8.976 1.00 15.00 H new ATOM 0 HA LYS A 439 2.086 -0.865 8.898 1.00 15.00 H new ATOM 0 HB2 LYS A 439 0.546 1.075 9.209 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.091 0.322 10.658 1.00 15.00 H new ATOM 0 HG2 LYS A 439 2.248 0.391 11.631 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.747 1.315 10.228 1.00 15.00 H new ATOM 0 HD2 LYS A 439 0.808 2.929 10.793 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.697 2.094 12.329 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.094 4.034 12.645 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.118 2.616 12.750 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 3.925 4.550 11.337 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 4.013 3.003 10.642 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.770 4.068 10.189 1.00 15.00 H new ATOM 149 N THR A 440 2.513 -2.676 10.533 1.00 15.00 N ATOM 150 CA THR A 440 2.857 -3.634 11.564 1.00 15.00 C ATOM 151 C THR A 440 3.874 -3.029 12.527 1.00 15.00 C ATOM 152 O THR A 440 4.743 -2.243 12.123 1.00 15.00 O ATOM 153 CB THR A 440 3.397 -4.952 10.960 1.00 15.00 C ATOM 154 OG1 THR A 440 3.731 -5.876 12.000 1.00 15.00 O ATOM 155 CG2 THR A 440 4.617 -4.704 10.090 1.00 15.00 C ATOM 0 H THR A 440 3.172 -2.632 9.756 1.00 15.00 H new ATOM 0 HA THR A 440 1.947 -3.875 12.114 1.00 15.00 H new ATOM 0 HB THR A 440 2.609 -5.375 10.336 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.070 -6.706 11.604 1.00 15.00 H new ATOM 0 HG21 THR A 440 4.971 -5.650 9.681 1.00 15.00 H new ATOM 0 HG22 THR A 440 4.351 -4.033 9.273 1.00 15.00 H new ATOM 0 HG23 THR A 440 5.406 -4.250 10.690 1.00 15.00 H new ATOM 163 N ALA A 441 3.761 -3.404 13.799 1.00 15.00 N ATOM 164 CA ALA A 441 4.614 -2.867 14.854 1.00 15.00 C ATOM 165 C ALA A 441 6.053 -3.352 14.703 1.00 15.00 C ATOM 166 O ALA A 441 6.936 -2.981 15.479 1.00 15.00 O ATOM 167 CB ALA A 441 4.065 -3.253 16.214 1.00 15.00 C ATOM 0 H ALA A 441 3.077 -4.087 14.126 1.00 15.00 H new ATOM 0 HA ALA A 441 4.618 -1.780 14.768 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.709 -2.848 16.995 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.059 -2.850 16.328 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.033 -4.339 16.298 1.00 15.00 H new ATOM 173 N ASP A 442 6.281 -4.178 13.690 1.00 15.00 N ATOM 174 CA ASP A 442 7.621 -4.641 13.364 1.00 15.00 C ATOM 175 C ASP A 442 8.418 -3.507 12.714 1.00 15.00 C ATOM 176 O ASP A 442 9.599 -3.653 12.391 1.00 15.00 O ATOM 177 CB ASP A 442 7.544 -5.858 12.438 1.00 15.00 C ATOM 178 CG ASP A 442 8.850 -6.623 12.365 1.00 15.00 C ATOM 179 OD1 ASP A 442 9.467 -6.850 13.428 1.00 15.00 O ATOM 180 OD2 ASP A 442 9.239 -7.037 11.254 1.00 15.00 O1- ATOM 0 H ASP A 442 5.550 -4.542 13.078 1.00 15.00 H new ATOM 0 HA ASP A 442 8.133 -4.941 14.278 1.00 15.00 H new ATOM 0 HB2 ASP A 442 6.756 -6.525 12.787 1.00 15.00 H new ATOM 0 HB3 ASP A 442 7.264 -5.530 11.437 1.00 15.00 H new ATOM 185 N GLY A 443 7.754 -2.367 12.532 1.00 15.00 N ATOM 186 CA GLY A 443 8.423 -1.172 12.064 1.00 15.00 C ATOM 187 C GLY A 443 8.415 -1.061 10.562 1.00 15.00 C ATOM 188 O GLY A 443 9.367 -0.565 9.963 1.00 15.00 O ATOM 0 H GLY A 443 6.755 -2.254 12.703 1.00 15.00 H new ATOM 0 HA2 GLY A 443 7.938 -0.295 12.493 1.00 15.00 H new ATOM 0 HA3 GLY A 443 9.453 -1.172 12.420 1.00 15.00 H new ATOM 192 N LYS A 444 7.338 -1.524 9.947 1.00 15.00 N ATOM 193 CA LYS A 444 7.209 -1.447 8.497 1.00 15.00 C ATOM 194 C LYS A 444 5.751 -1.324 8.069 1.00 15.00 C ATOM 195 O LYS A 444 4.873 -2.012 8.592 1.00 15.00 O ATOM 196 CB LYS A 444 7.856 -2.669 7.827 1.00 15.00 C ATOM 197 CG LYS A 444 7.334 -4.004 8.331 1.00 15.00 C ATOM 198 CD LYS A 444 8.399 -4.763 9.104 1.00 15.00 C ATOM 199 CE LYS A 444 9.437 -5.373 8.177 1.00 15.00 C ATOM 200 NZ LYS A 444 8.877 -6.488 7.365 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.545 -1.954 10.423 1.00 15.00 H new ATOM 0 HA LYS A 444 7.732 -0.548 8.172 1.00 15.00 H new ATOM 0 HB2 LYS A 444 7.691 -2.610 6.751 1.00 15.00 H new ATOM 0 HB3 LYS A 444 8.933 -2.629 7.987 1.00 15.00 H new ATOM 0 HG2 LYS A 444 6.467 -3.839 8.971 1.00 15.00 H new ATOM 0 HG3 LYS A 444 6.997 -4.606 7.487 1.00 15.00 H new ATOM 0 HD2 LYS A 444 8.889 -4.089 9.806 1.00 15.00 H new ATOM 0 HD3 LYS A 444 7.929 -5.551 9.693 1.00 15.00 H new ATOM 0 HE2 LYS A 444 9.827 -4.602 7.513 1.00 15.00 H new ATOM 0 HE3 LYS A 444 10.277 -5.741 8.766 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 9.624 -7.185 7.170 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 8.105 -6.946 7.890 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 8.510 -6.113 6.467 1.00 15.00 H new ATOM 214 N THR A 445 5.500 -0.435 7.123 1.00 15.00 N ATOM 215 CA THR A 445 4.200 -0.344 6.482 1.00 15.00 C ATOM 216 C THR A 445 4.241 -1.047 5.135 1.00 15.00 C ATOM 217 O THR A 445 4.879 -0.560 4.203 1.00 15.00 O ATOM 218 CB THR A 445 3.779 1.124 6.269 1.00 15.00 C ATOM 219 OG1 THR A 445 4.916 1.904 5.865 1.00 15.00 O ATOM 220 CG2 THR A 445 3.161 1.708 7.528 1.00 15.00 C ATOM 0 H THR A 445 6.185 0.238 6.780 1.00 15.00 H new ATOM 0 HA THR A 445 3.472 -0.823 7.136 1.00 15.00 H new ATOM 0 HB THR A 445 3.025 1.152 5.483 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.387 1.444 5.139 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.875 2.744 7.346 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.278 1.130 7.802 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.886 1.670 8.341 1.00 15.00 H new ATOM 228 N TYR A 446 3.596 -2.196 5.035 1.00 15.00 N ATOM 229 CA TYR A 446 3.575 -2.919 3.778 1.00 15.00 C ATOM 230 C TYR A 446 2.246 -2.713 3.068 1.00 15.00 C ATOM 231 O TYR A 446 1.177 -3.042 3.587 1.00 15.00 O ATOM 232 CB TYR A 446 3.900 -4.409 3.969 1.00 15.00 C ATOM 233 CG TYR A 446 3.004 -5.172 4.925 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.199 -5.112 6.300 1.00 15.00 C ATOM 235 CD2 TYR A 446 1.984 -5.983 4.443 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.401 -5.836 7.166 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.179 -6.706 5.301 1.00 15.00 C ATOM 238 CZ TYR A 446 1.392 -6.631 6.662 1.00 15.00 C ATOM 239 OH TYR A 446 0.596 -7.358 7.517 1.00 15.00 O ATOM 0 H TYR A 446 3.087 -2.643 5.798 1.00 15.00 H new ATOM 0 HA TYR A 446 4.361 -2.512 3.142 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.856 -4.897 2.995 1.00 15.00 H new ATOM 0 HB3 TYR A 446 4.928 -4.493 4.322 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.987 -4.490 6.698 1.00 15.00 H new ATOM 0 HD2 TYR A 446 1.818 -6.049 3.378 1.00 15.00 H new ATOM 0 HE1 TYR A 446 2.566 -5.780 8.232 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.387 -7.327 4.909 1.00 15.00 H new ATOM 0 HH TYR A 446 -0.065 -7.863 6.999 1.00 15.00 H new ATOM 249 N TYR A 447 2.331 -2.130 1.885 1.00 15.00 N ATOM 250 CA TYR A 447 1.163 -1.817 1.086 1.00 15.00 C ATOM 251 C TYR A 447 0.927 -2.924 0.067 1.00 15.00 C ATOM 252 O TYR A 447 1.724 -3.107 -0.858 1.00 15.00 O ATOM 253 CB TYR A 447 1.357 -0.475 0.362 1.00 15.00 C ATOM 254 CG TYR A 447 1.668 0.696 1.277 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.919 0.836 1.868 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.709 1.665 1.545 1.00 15.00 C ATOM 257 CE1 TYR A 447 3.204 1.904 2.697 1.00 15.00 C ATOM 258 CE2 TYR A 447 0.988 2.736 2.373 1.00 15.00 C ATOM 259 CZ TYR A 447 2.235 2.850 2.946 1.00 15.00 C ATOM 260 OH TYR A 447 2.512 3.916 3.776 1.00 15.00 O ATOM 0 H TYR A 447 3.214 -1.860 1.452 1.00 15.00 H new ATOM 0 HA TYR A 447 0.296 -1.739 1.743 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.167 -0.580 -0.360 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.453 -0.248 -0.203 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.682 0.096 1.675 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.271 1.580 1.099 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.181 1.996 3.147 1.00 15.00 H new ATOM 0 HE2 TYR A 447 0.231 3.481 2.570 1.00 15.00 H new ATOM 0 HH TYR A 447 1.721 4.491 3.845 1.00 15.00 H new ATOM 270 N TYR A 448 -0.150 -3.672 0.240 1.00 15.00 N ATOM 271 CA TYR A 448 -0.470 -4.744 -0.686 1.00 15.00 C ATOM 272 C TYR A 448 -1.341 -4.219 -1.812 1.00 15.00 C ATOM 273 O TYR A 448 -2.440 -3.706 -1.580 1.00 15.00 O ATOM 274 CB TYR A 448 -1.162 -5.910 0.027 1.00 15.00 C ATOM 275 CG TYR A 448 -1.577 -7.022 -0.914 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.626 -7.787 -1.581 1.00 15.00 C ATOM 277 CD2 TYR A 448 -2.918 -7.301 -1.143 1.00 15.00 C ATOM 278 CE1 TYR A 448 -1.001 -8.795 -2.449 1.00 15.00 C ATOM 279 CE2 TYR A 448 -3.301 -8.311 -2.007 1.00 15.00 C ATOM 280 CZ TYR A 448 -2.338 -9.053 -2.659 1.00 15.00 C ATOM 281 OH TYR A 448 -2.715 -10.058 -3.522 1.00 15.00 O ATOM 0 H TYR A 448 -0.813 -3.558 1.007 1.00 15.00 H new ATOM 0 HA TYR A 448 0.464 -5.119 -1.105 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.490 -6.315 0.784 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.043 -5.537 0.549 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.423 -7.590 -1.418 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.675 -6.719 -0.638 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -0.249 -9.378 -2.960 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.348 -8.518 -2.170 1.00 15.00 H new ATOM 0 HH TYR A 448 -3.693 -10.110 -3.556 1.00 15.00 H new ATOM 291 N ASN A 449 -0.839 -4.339 -3.029 1.00 15.00 N ATOM 292 CA ASN A 449 -1.563 -3.875 -4.198 1.00 15.00 C ATOM 293 C ASN A 449 -1.745 -4.998 -5.198 1.00 15.00 C ATOM 294 O ASN A 449 -0.853 -5.834 -5.396 1.00 15.00 O ATOM 295 CB ASN A 449 -0.833 -2.714 -4.876 1.00 15.00 C ATOM 296 CG ASN A 449 0.556 -3.087 -5.359 1.00 15.00 C ATOM 297 OD1 ASN A 449 0.727 -3.566 -6.481 1.00 15.00 O ATOM 298 ND2 ASN A 449 1.559 -2.864 -4.523 1.00 15.00 N ATOM 0 H ASN A 449 0.070 -4.755 -3.233 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.540 -3.530 -3.858 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.424 -2.365 -5.723 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.757 -1.882 -4.176 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.514 -3.091 -4.800 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.376 -2.466 -3.602 1.00 15.00 H new ATOM 305 N ASN A 450 -2.890 -4.984 -5.857 1.00 15.00 N ATOM 306 CA ASN A 450 -3.183 -5.930 -6.919 1.00 15.00 C ATOM 307 C ASN A 450 -2.599 -5.432 -8.237 1.00 15.00 C ATOM 308 O ASN A 450 -2.795 -6.050 -9.280 1.00 15.00 O ATOM 309 CB ASN A 450 -4.698 -6.138 -7.066 1.00 15.00 C ATOM 310 CG ASN A 450 -5.441 -4.869 -7.456 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.052 -3.762 -7.077 1.00 15.00 O ATOM 312 ND2 ASN A 450 -6.514 -5.018 -8.221 1.00 15.00 N ATOM 0 H ASN A 450 -3.641 -4.319 -5.672 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.728 -6.886 -6.660 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.882 -6.905 -7.818 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.100 -6.512 -6.125 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.048 -4.200 -8.516 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.805 -5.950 -8.515 1.00 15.00 H new ATOM 319 N ARG A 451 -1.870 -4.317 -8.186 1.00 15.00 N ATOM 320 CA ARG A 451 -1.261 -3.763 -9.385 1.00 15.00 C ATOM 321 C ARG A 451 -0.138 -4.671 -9.867 1.00 15.00 C ATOM 322 O ARG A 451 -0.091 -5.050 -11.036 1.00 15.00 O ATOM 323 CB ARG A 451 -0.734 -2.342 -9.157 1.00 15.00 C ATOM 324 CG ARG A 451 -0.311 -1.659 -10.452 1.00 15.00 C ATOM 325 CD ARG A 451 0.019 -0.190 -10.253 1.00 15.00 C ATOM 326 NE ARG A 451 1.318 0.013 -9.614 1.00 15.00 N ATOM 327 CZ ARG A 451 1.759 1.197 -9.189 1.00 15.00 C ATOM 328 NH1 ARG A 451 0.987 2.275 -9.303 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 2.972 1.302 -8.655 1.00 15.00 N ATOM 0 H ARG A 451 -1.691 -3.787 -7.333 1.00 15.00 H new ATOM 0 HA ARG A 451 -2.034 -3.705 -10.151 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -1.506 -1.746 -8.672 1.00 15.00 H new ATOM 0 HB3 ARG A 451 0.116 -2.379 -8.475 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.559 -2.171 -10.862 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -1.111 -1.752 -11.186 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.011 0.314 -11.219 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.757 0.274 -9.645 1.00 15.00 H new ATOM 0 HE ARG A 451 1.922 -0.799 -9.486 1.00 15.00 H new ATOM 0 HH11 ARG A 451 0.058 2.195 -9.716 1.00 15.00 H new ATOM 0 HH12 ARG A 451 1.325 3.181 -8.978 1.00 15.00 H new ATOM 0 HH21 ARG A 451 3.565 0.477 -8.571 1.00 15.00 H new ATOM 0 HH22 ARG A 451 3.309 2.208 -8.330 1.00 15.00 H new ATOM 343 N THR A 452 0.768 -5.006 -8.963 1.00 15.00 N ATOM 344 CA THR A 452 1.836 -5.945 -9.264 1.00 15.00 C ATOM 345 C THR A 452 1.632 -7.268 -8.511 1.00 15.00 C ATOM 346 O THR A 452 2.432 -8.197 -8.646 1.00 15.00 O ATOM 347 CB THR A 452 3.219 -5.336 -8.934 1.00 15.00 C ATOM 348 OG1 THR A 452 4.274 -6.203 -9.371 1.00 15.00 O ATOM 349 CG2 THR A 452 3.359 -5.075 -7.444 1.00 15.00 C ATOM 0 H THR A 452 0.785 -4.640 -8.011 1.00 15.00 H new ATOM 0 HA THR A 452 1.805 -6.154 -10.333 1.00 15.00 H new ATOM 0 HB THR A 452 3.295 -4.387 -9.465 1.00 15.00 H new ATOM 0 HG1 THR A 452 4.731 -6.581 -8.591 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.341 -4.647 -7.240 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.585 -4.378 -7.122 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.252 -6.013 -6.899 1.00 15.00 H new ATOM 357 N LEU A 453 0.543 -7.347 -7.723 1.00 15.00 N ATOM 358 CA LEU A 453 0.232 -8.535 -6.914 1.00 15.00 C ATOM 359 C LEU A 453 1.283 -8.728 -5.823 1.00 15.00 C ATOM 360 O LEU A 453 1.536 -9.848 -5.375 1.00 15.00 O ATOM 361 CB LEU A 453 0.141 -9.802 -7.787 1.00 15.00 C ATOM 362 CG LEU A 453 -1.116 -9.938 -8.656 1.00 15.00 C ATOM 363 CD1 LEU A 453 -1.116 -8.933 -9.798 1.00 15.00 C ATOM 364 CD2 LEU A 453 -1.227 -11.355 -9.196 1.00 15.00 C ATOM 0 H LEU A 453 -0.139 -6.594 -7.631 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.740 -8.372 -6.449 1.00 15.00 H new ATOM 0 HB2 LEU A 453 1.013 -9.831 -8.440 1.00 15.00 H new ATOM 0 HB3 LEU A 453 0.202 -10.673 -7.134 1.00 15.00 H new ATOM 0 HG LEU A 453 -1.983 -9.726 -8.030 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.021 -9.058 -10.393 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.085 -7.922 -9.393 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -0.242 -9.098 -10.428 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -2.123 -11.441 -9.811 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -0.349 -11.584 -9.799 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -1.289 -12.057 -8.365 1.00 15.00 H new ATOM 376 N GLU A 454 1.844 -7.620 -5.358 1.00 15.00 N ATOM 377 CA GLU A 454 2.955 -7.660 -4.413 1.00 15.00 C ATOM 378 C GLU A 454 2.774 -6.611 -3.330 1.00 15.00 C ATOM 379 O GLU A 454 2.184 -5.556 -3.565 1.00 15.00 O ATOM 380 CB GLU A 454 4.284 -7.408 -5.124 1.00 15.00 C ATOM 381 CG GLU A 454 4.600 -8.402 -6.225 1.00 15.00 C ATOM 382 CD GLU A 454 5.935 -8.123 -6.878 1.00 15.00 C ATOM 383 OE1 GLU A 454 6.055 -7.099 -7.584 1.00 15.00 O ATOM 384 OE2 GLU A 454 6.868 -8.927 -6.687 1.00 15.00 O1- ATOM 0 H GLU A 454 1.548 -6.680 -5.620 1.00 15.00 H new ATOM 0 HA GLU A 454 2.967 -8.653 -3.964 1.00 15.00 H new ATOM 0 HB2 GLU A 454 4.271 -6.404 -5.549 1.00 15.00 H new ATOM 0 HB3 GLU A 454 5.087 -7.432 -4.387 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.603 -9.411 -5.812 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.814 -8.369 -6.979 1.00 15.00 H new ATOM 391 N SER A 455 3.293 -6.901 -2.152 1.00 15.00 N ATOM 392 CA SER A 455 3.286 -5.942 -1.068 1.00 15.00 C ATOM 393 C SER A 455 4.612 -5.186 -1.040 1.00 15.00 C ATOM 394 O SER A 455 5.679 -5.781 -0.873 1.00 15.00 O ATOM 395 CB SER A 455 3.032 -6.651 0.265 1.00 15.00 C ATOM 396 OG SER A 455 2.827 -5.719 1.309 1.00 15.00 O ATOM 0 H SER A 455 3.725 -7.796 -1.923 1.00 15.00 H new ATOM 0 HA SER A 455 2.481 -5.225 -1.227 1.00 15.00 H new ATOM 0 HB2 SER A 455 2.160 -7.298 0.175 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.880 -7.291 0.507 1.00 15.00 H new ATOM 0 HG SER A 455 1.873 -5.506 1.375 1.00 15.00 H new ATOM 402 N THR A 456 4.537 -3.879 -1.226 1.00 15.00 N ATOM 403 CA THR A 456 5.721 -3.042 -1.239 1.00 15.00 C ATOM 404 C THR A 456 5.732 -2.131 -0.017 1.00 15.00 C ATOM 405 O THR A 456 4.683 -1.684 0.443 1.00 15.00 O ATOM 406 CB THR A 456 5.810 -2.206 -2.541 1.00 15.00 C ATOM 407 OG1 THR A 456 6.914 -1.294 -2.478 1.00 15.00 O ATOM 408 CG2 THR A 456 4.517 -1.437 -2.804 1.00 15.00 C ATOM 0 H THR A 456 3.663 -3.374 -1.371 1.00 15.00 H new ATOM 0 HA THR A 456 6.595 -3.693 -1.205 1.00 15.00 H new ATOM 0 HB THR A 456 5.965 -2.902 -3.366 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.957 -0.775 -3.308 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.616 -0.862 -3.725 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.689 -2.140 -2.902 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.321 -0.759 -1.973 1.00 15.00 H new ATOM 416 N PHE A 457 6.916 -1.878 0.517 1.00 15.00 N ATOM 417 CA PHE A 457 7.055 -1.051 1.707 1.00 15.00 C ATOM 418 C PHE A 457 7.212 0.414 1.326 1.00 15.00 C ATOM 419 O PHE A 457 7.306 1.286 2.189 1.00 15.00 O ATOM 420 CB PHE A 457 8.253 -1.510 2.542 1.00 15.00 C ATOM 421 CG PHE A 457 8.124 -2.915 3.059 1.00 15.00 C ATOM 422 CD1 PHE A 457 7.518 -3.166 4.280 1.00 15.00 C ATOM 423 CD2 PHE A 457 8.609 -3.985 2.324 1.00 15.00 C ATOM 424 CE1 PHE A 457 7.399 -4.458 4.756 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.492 -5.276 2.796 1.00 15.00 C ATOM 426 CZ PHE A 457 7.886 -5.514 4.012 1.00 15.00 C ATOM 0 H PHE A 457 7.797 -2.234 0.145 1.00 15.00 H new ATOM 0 HA PHE A 457 6.150 -1.159 2.305 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.157 -1.436 1.937 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.378 -0.831 3.386 1.00 15.00 H new ATOM 0 HD1 PHE A 457 7.135 -2.343 4.866 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.084 -3.806 1.371 1.00 15.00 H new ATOM 0 HE1 PHE A 457 6.925 -4.641 5.709 1.00 15.00 H new ATOM 0 HE2 PHE A 457 8.875 -6.101 2.213 1.00 15.00 H new ATOM 0 HZ PHE A 457 7.793 -6.525 4.381 1.00 15.00 H new ATOM 436 N GLU A 458 7.242 0.670 0.026 1.00 15.00 N ATOM 437 CA GLU A 458 7.368 2.023 -0.488 1.00 15.00 C ATOM 438 C GLU A 458 6.006 2.702 -0.506 1.00 15.00 C ATOM 439 O GLU A 458 5.015 2.109 -0.935 1.00 15.00 O ATOM 440 CB GLU A 458 7.971 1.996 -1.890 1.00 15.00 C ATOM 441 CG GLU A 458 9.341 1.341 -1.939 1.00 15.00 C ATOM 442 CD GLU A 458 9.930 1.325 -3.330 1.00 15.00 C ATOM 443 OE1 GLU A 458 10.575 2.318 -3.717 1.00 15.00 O ATOM 444 OE2 GLU A 458 9.759 0.315 -4.039 1.00 15.00 O1- ATOM 0 H GLU A 458 7.180 -0.048 -0.695 1.00 15.00 H new ATOM 0 HA GLU A 458 8.031 2.592 0.164 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.296 1.462 -2.559 1.00 15.00 H new ATOM 0 HB3 GLU A 458 8.050 3.017 -2.265 1.00 15.00 H new ATOM 0 HG2 GLU A 458 10.017 1.872 -1.269 1.00 15.00 H new ATOM 0 HG3 GLU A 458 9.264 0.318 -1.570 1.00 15.00 H new ATOM 451 N LYS A 459 5.968 3.946 -0.058 1.00 15.00 N ATOM 452 CA LYS A 459 4.714 4.674 0.075 1.00 15.00 C ATOM 453 C LYS A 459 4.280 5.263 -1.268 1.00 15.00 C ATOM 454 O LYS A 459 4.924 6.179 -1.789 1.00 15.00 O ATOM 455 CB LYS A 459 4.863 5.772 1.130 1.00 15.00 C ATOM 456 CG LYS A 459 5.254 5.224 2.493 1.00 15.00 C ATOM 457 CD LYS A 459 5.453 6.328 3.518 1.00 15.00 C ATOM 458 CE LYS A 459 5.825 5.756 4.877 1.00 15.00 C ATOM 459 NZ LYS A 459 4.746 4.897 5.435 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.794 4.476 0.221 1.00 15.00 H new ATOM 0 HA LYS A 459 3.937 3.980 0.397 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.616 6.487 0.800 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.923 6.317 1.218 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.481 4.540 2.843 1.00 15.00 H new ATOM 0 HG3 LYS A 459 6.173 4.646 2.401 1.00 15.00 H new ATOM 0 HD2 LYS A 459 6.236 7.006 3.179 1.00 15.00 H new ATOM 0 HD3 LYS A 459 4.539 6.916 3.606 1.00 15.00 H new ATOM 0 HE2 LYS A 459 6.742 5.173 4.786 1.00 15.00 H new ATOM 0 HE3 LYS A 459 6.033 6.572 5.569 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 4.447 5.271 6.358 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.935 4.892 4.785 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 5.101 3.926 5.553 1.00 15.00 H new ATOM 473 N PRO A 460 3.187 4.727 -1.844 1.00 15.00 N ATOM 474 CA PRO A 460 2.687 5.133 -3.165 1.00 15.00 C ATOM 475 C PRO A 460 2.396 6.628 -3.269 1.00 15.00 C ATOM 476 O PRO A 460 1.737 7.210 -2.407 1.00 15.00 O ATOM 477 CB PRO A 460 1.386 4.342 -3.317 1.00 15.00 C ATOM 478 CG PRO A 460 1.531 3.181 -2.401 1.00 15.00 C ATOM 479 CD PRO A 460 2.354 3.666 -1.248 1.00 15.00 C ATOM 0 HA PRO A 460 3.429 4.936 -3.939 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.521 4.950 -3.050 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.241 4.016 -4.347 1.00 15.00 H new ATOM 0 HG2 PRO A 460 0.557 2.826 -2.063 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.018 2.345 -2.904 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.729 4.051 -0.442 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.963 2.867 -0.825 1.00 15.00 H new ATOM 487 N GLN A 461 2.866 7.228 -4.353 1.00 15.00 N ATOM 488 CA GLN A 461 2.652 8.644 -4.617 1.00 15.00 C ATOM 489 C GLN A 461 1.225 8.878 -5.113 1.00 15.00 C ATOM 490 O GLN A 461 0.702 9.990 -5.054 1.00 15.00 O ATOM 491 CB GLN A 461 3.654 9.129 -5.665 1.00 15.00 C ATOM 492 CG GLN A 461 3.671 10.634 -5.868 1.00 15.00 C ATOM 493 CD GLN A 461 4.363 11.028 -7.157 1.00 15.00 C ATOM 494 OE1 GLN A 461 3.721 11.178 -8.198 1.00 15.00 O ATOM 495 NE2 GLN A 461 5.677 11.169 -7.110 1.00 15.00 N ATOM 0 H GLN A 461 3.406 6.748 -5.073 1.00 15.00 H new ATOM 0 HA GLN A 461 2.798 9.204 -3.693 1.00 15.00 H new ATOM 0 HB2 GLN A 461 4.652 8.803 -5.374 1.00 15.00 H new ATOM 0 HB3 GLN A 461 3.427 8.649 -6.617 1.00 15.00 H new ATOM 0 HG2 GLN A 461 2.648 11.010 -5.877 1.00 15.00 H new ATOM 0 HG3 GLN A 461 4.177 11.107 -5.026 1.00 15.00 H new ATOM 0 HE21 GLN A 461 6.173 11.037 -6.229 1.00 15.00 H new ATOM 0 HE22 GLN A 461 6.195 11.410 -7.955 1.00 15.00 H new ATOM 504 N GLU A 462 0.610 7.817 -5.618 1.00 15.00 N ATOM 505 CA GLU A 462 -0.738 7.887 -6.166 1.00 15.00 C ATOM 506 C GLU A 462 -1.780 7.490 -5.123 1.00 15.00 C ATOM 507 O GLU A 462 -2.964 7.345 -5.438 1.00 15.00 O ATOM 508 CB GLU A 462 -0.866 6.978 -7.398 1.00 15.00 C ATOM 509 CG GLU A 462 -0.493 5.521 -7.149 1.00 15.00 C ATOM 510 CD GLU A 462 0.989 5.247 -7.308 1.00 15.00 C ATOM 511 OE1 GLU A 462 1.765 5.548 -6.379 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 1.394 4.731 -8.368 1.00 15.00 O ATOM 0 H GLU A 462 1.029 6.888 -5.659 1.00 15.00 H new ATOM 0 HA GLU A 462 -0.921 8.920 -6.462 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -1.893 7.020 -7.760 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -0.232 7.372 -8.192 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -0.801 5.241 -6.142 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -1.049 4.887 -7.840 1.00 15.00 H new