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 449 ASN : amide:sc= -2.76! C(o=-2.1!,f=-8.1!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0.638 USER MOD Set 2.1: A 447 TYR OH : rot 180:sc= 0.879 USER MOD Set 2.2: A 459 LYS NZ :NH3+ -173:sc= 1.05 (180deg=-0.199) USER MOD Single : A 436 THR OG1 : rot -65:sc= -0.27 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 177:sc= 1.24 (180deg=1.24) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 142:sc= 1.17 (180deg=0.388) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 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= -2.08 K(o=-2.1,f=0) USER MOD Single : A 455 SER OG : rot 180:sc= 0.0111 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.00719 USER MOD Single : A 461 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -4.092 0.456 -2.647 1.00 15.00 N ATOM 54 CA TRP A 435 -3.069 0.320 -1.621 1.00 15.00 C ATOM 55 C TRP A 435 -3.706 0.089 -0.261 1.00 15.00 C ATOM 56 O TRP A 435 -4.538 0.880 0.190 1.00 15.00 O ATOM 57 CB TRP A 435 -2.191 1.577 -1.570 1.00 15.00 C ATOM 58 CG TRP A 435 -1.803 2.085 -2.923 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.336 3.156 -3.567 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.818 1.539 -3.802 1.00 15.00 C ATOM 61 NE1 TRP A 435 -1.746 3.316 -4.793 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.810 2.336 -4.961 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.062 0.460 -3.721 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.037 2.082 -6.032 1.00 15.00 C ATOM 65 CZ3 TRP A 435 0.901 0.206 -4.794 1.00 15.00 C ATOM 66 CH2 TRP A 435 0.880 1.015 -5.934 1.00 15.00 C ATOM 0 HA TRP A 435 -2.448 -0.539 -1.873 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.724 2.362 -1.034 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.288 1.358 -0.999 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.114 3.791 -3.169 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -1.969 4.047 -5.469 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.089 -0.165 -2.840 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.028 2.708 -6.912 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.582 -0.631 -4.749 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.546 0.790 -6.754 1.00 15.00 H new ATOM 77 N THR A 436 -3.321 -0.998 0.381 1.00 15.00 N ATOM 78 CA THR A 436 -3.770 -1.288 1.730 1.00 15.00 C ATOM 79 C THR A 436 -2.629 -1.059 2.715 1.00 15.00 C ATOM 80 O THR A 436 -1.495 -1.478 2.467 1.00 15.00 O ATOM 81 CB THR A 436 -4.283 -2.737 1.847 1.00 15.00 C ATOM 82 OG1 THR A 436 -3.326 -3.644 1.283 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.619 -2.898 1.139 1.00 15.00 C ATOM 0 H THR A 436 -2.694 -1.699 -0.013 1.00 15.00 H new ATOM 0 HA THR A 436 -4.595 -0.616 1.966 1.00 15.00 H new ATOM 0 HB THR A 436 -4.420 -2.965 2.904 1.00 15.00 H new ATOM 0 HG1 THR A 436 -3.247 -3.479 0.320 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.960 -3.929 1.236 1.00 15.00 H new ATOM 0 HG22 THR A 436 -6.352 -2.229 1.590 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.503 -2.652 0.084 1.00 15.00 H new ATOM 91 N GLU A 437 -2.914 -0.380 3.819 1.00 15.00 N ATOM 92 CA GLU A 437 -1.873 -0.049 4.779 1.00 15.00 C ATOM 93 C GLU A 437 -1.741 -1.134 5.846 1.00 15.00 C ATOM 94 O GLU A 437 -2.560 -1.242 6.760 1.00 15.00 O ATOM 95 CB GLU A 437 -2.112 1.329 5.421 1.00 15.00 C ATOM 96 CG GLU A 437 -3.424 1.457 6.185 1.00 15.00 C ATOM 97 CD GLU A 437 -3.555 2.786 6.903 1.00 15.00 C ATOM 98 OE1 GLU A 437 -2.849 2.998 7.914 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 -4.359 3.629 6.456 1.00 15.00 O ATOM 0 H GLU A 437 -3.847 -0.052 4.069 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.931 0.002 4.232 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.289 1.545 6.102 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.087 2.088 4.639 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -4.257 1.340 5.491 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -3.497 0.647 6.911 1.00 15.00 H new ATOM 106 N TYR A 438 -0.733 -1.974 5.694 1.00 15.00 N ATOM 107 CA TYR A 438 -0.430 -2.966 6.706 1.00 15.00 C ATOM 108 C TYR A 438 0.842 -2.583 7.442 1.00 15.00 C ATOM 109 O TYR A 438 1.955 -2.818 6.967 1.00 15.00 O ATOM 110 CB TYR A 438 -0.309 -4.365 6.103 1.00 15.00 C ATOM 111 CG TYR A 438 -1.627 -4.935 5.624 1.00 15.00 C ATOM 112 CD1 TYR A 438 -2.492 -5.566 6.511 1.00 15.00 C ATOM 113 CD2 TYR A 438 -2.011 -4.840 4.293 1.00 15.00 C ATOM 114 CE1 TYR A 438 -3.698 -6.088 6.084 1.00 15.00 C ATOM 115 CE2 TYR A 438 -3.215 -5.358 3.861 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.055 -5.980 4.757 1.00 15.00 C ATOM 117 OH TYR A 438 -5.256 -6.496 4.324 1.00 15.00 O ATOM 0 H TYR A 438 -0.114 -1.988 4.883 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.256 -2.991 7.416 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.388 -4.332 5.266 1.00 15.00 H new ATOM 0 HB3 TYR A 438 0.119 -5.037 6.847 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.216 -5.650 7.552 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.357 -4.353 3.585 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.357 -6.578 6.786 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.498 -5.276 2.822 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.354 -6.335 3.362 1.00 15.00 H new ATOM 127 N LYS A 439 0.663 -1.938 8.577 1.00 15.00 N ATOM 128 CA LYS A 439 1.781 -1.500 9.383 1.00 15.00 C ATOM 129 C LYS A 439 2.012 -2.483 10.517 1.00 15.00 C ATOM 130 O LYS A 439 1.222 -2.575 11.454 1.00 15.00 O ATOM 131 CB LYS A 439 1.582 -0.059 9.903 1.00 15.00 C ATOM 132 CG LYS A 439 0.264 0.219 10.635 1.00 15.00 C ATOM 133 CD LYS A 439 -0.938 0.231 9.696 1.00 15.00 C ATOM 134 CE LYS A 439 -2.182 0.788 10.375 1.00 15.00 C ATOM 135 NZ LYS A 439 -2.176 2.273 10.400 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.252 -1.705 8.962 1.00 15.00 H new ATOM 0 HA LYS A 439 2.673 -1.479 8.757 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.405 0.179 10.577 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.655 0.624 9.057 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.113 -0.539 11.403 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.332 1.180 11.145 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.705 0.830 8.816 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.137 -0.783 9.348 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.071 0.436 9.851 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.241 0.407 11.395 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.061 2.617 10.824 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.369 2.607 10.965 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.093 2.636 9.429 1.00 15.00 H new ATOM 149 N THR A 440 3.082 -3.248 10.397 1.00 15.00 N ATOM 150 CA THR A 440 3.377 -4.292 11.355 1.00 15.00 C ATOM 151 C THR A 440 4.351 -3.787 12.412 1.00 15.00 C ATOM 152 O THR A 440 5.242 -2.972 12.118 1.00 15.00 O ATOM 153 CB THR A 440 3.938 -5.555 10.654 1.00 15.00 C ATOM 154 OG1 THR A 440 4.161 -6.604 11.604 1.00 15.00 O ATOM 155 CG2 THR A 440 5.236 -5.257 9.915 1.00 15.00 C ATOM 0 H THR A 440 3.762 -3.163 9.642 1.00 15.00 H new ATOM 0 HA THR A 440 2.445 -4.570 11.847 1.00 15.00 H new ATOM 0 HB THR A 440 3.193 -5.876 9.927 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.513 -7.394 11.143 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.599 -6.166 9.436 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.056 -4.495 9.157 1.00 15.00 H new ATOM 0 HG23 THR A 440 5.983 -4.896 10.622 1.00 15.00 H new ATOM 163 N ALA A 441 4.184 -4.295 13.634 1.00 15.00 N ATOM 164 CA ALA A 441 4.972 -3.862 14.783 1.00 15.00 C ATOM 165 C ALA A 441 6.433 -4.280 14.648 1.00 15.00 C ATOM 166 O ALA A 441 7.244 -4.040 15.543 1.00 15.00 O ATOM 167 CB ALA A 441 4.374 -4.410 16.071 1.00 15.00 C ATOM 0 H ALA A 441 3.498 -5.018 13.852 1.00 15.00 H new ATOM 0 HA ALA A 441 4.943 -2.773 14.818 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.972 -4.079 16.920 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.353 -4.045 16.182 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.368 -5.499 16.035 1.00 15.00 H new ATOM 173 N ASP A 442 6.761 -4.913 13.529 1.00 15.00 N ATOM 174 CA ASP A 442 8.145 -5.212 13.187 1.00 15.00 C ATOM 175 C ASP A 442 8.874 -3.913 12.840 1.00 15.00 C ATOM 176 O ASP A 442 10.098 -3.874 12.709 1.00 15.00 O ATOM 177 CB ASP A 442 8.195 -6.191 12.010 1.00 15.00 C ATOM 178 CG ASP A 442 9.601 -6.634 11.656 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.120 -7.560 12.308 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 10.184 -6.080 10.704 1.00 15.00 O ATOM 0 H ASP A 442 6.081 -5.231 12.838 1.00 15.00 H new ATOM 0 HA ASP A 442 8.639 -5.678 14.040 1.00 15.00 H new ATOM 0 HB2 ASP A 442 7.595 -7.069 12.251 1.00 15.00 H new ATOM 0 HB3 ASP A 442 7.739 -5.723 11.138 1.00 15.00 H new ATOM 185 N GLY A 443 8.095 -2.845 12.710 1.00 15.00 N ATOM 186 CA GLY A 443 8.649 -1.536 12.446 1.00 15.00 C ATOM 187 C GLY A 443 8.766 -1.252 10.968 1.00 15.00 C ATOM 188 O GLY A 443 9.658 -0.520 10.536 1.00 15.00 O ATOM 0 H GLY A 443 7.078 -2.867 12.784 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.020 -0.777 12.911 1.00 15.00 H new ATOM 0 HA3 GLY A 443 9.634 -1.461 12.907 1.00 15.00 H new ATOM 192 N LYS A 444 7.855 -1.824 10.186 1.00 15.00 N ATOM 193 CA LYS A 444 7.863 -1.612 8.741 1.00 15.00 C ATOM 194 C LYS A 444 6.451 -1.694 8.165 1.00 15.00 C ATOM 195 O LYS A 444 5.669 -2.574 8.530 1.00 15.00 O ATOM 196 CB LYS A 444 8.790 -2.619 8.042 1.00 15.00 C ATOM 197 CG LYS A 444 8.446 -4.082 8.284 1.00 15.00 C ATOM 198 CD LYS A 444 9.190 -4.984 7.310 1.00 15.00 C ATOM 199 CE LYS A 444 8.759 -6.438 7.437 1.00 15.00 C ATOM 200 NZ LYS A 444 9.576 -7.188 8.425 1.00 15.00 N1+ ATOM 0 H LYS A 444 7.109 -2.432 10.523 1.00 15.00 H new ATOM 0 HA LYS A 444 8.247 -0.609 8.556 1.00 15.00 H new ATOM 0 HB2 LYS A 444 8.767 -2.428 6.969 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.813 -2.441 8.375 1.00 15.00 H new ATOM 0 HG2 LYS A 444 8.703 -4.355 9.307 1.00 15.00 H new ATOM 0 HG3 LYS A 444 7.372 -4.230 8.174 1.00 15.00 H new ATOM 0 HD2 LYS A 444 9.013 -4.641 6.291 1.00 15.00 H new ATOM 0 HD3 LYS A 444 10.262 -4.907 7.491 1.00 15.00 H new ATOM 0 HE2 LYS A 444 7.710 -6.479 7.732 1.00 15.00 H new ATOM 0 HE3 LYS A 444 8.836 -6.923 6.464 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 8.967 -7.848 8.950 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 10.318 -7.722 7.928 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.016 -6.520 9.090 1.00 15.00 H new ATOM 214 N THR A 445 6.129 -0.779 7.264 1.00 15.00 N ATOM 215 CA THR A 445 4.815 -0.753 6.647 1.00 15.00 C ATOM 216 C THR A 445 4.860 -1.361 5.251 1.00 15.00 C ATOM 217 O THR A 445 5.625 -0.915 4.398 1.00 15.00 O ATOM 218 CB THR A 445 4.280 0.687 6.545 1.00 15.00 C ATOM 219 OG1 THR A 445 4.606 1.410 7.741 1.00 15.00 O ATOM 220 CG2 THR A 445 2.771 0.696 6.343 1.00 15.00 C ATOM 0 H THR A 445 6.761 -0.045 6.945 1.00 15.00 H new ATOM 0 HA THR A 445 4.149 -1.341 7.279 1.00 15.00 H new ATOM 0 HB THR A 445 4.748 1.165 5.684 1.00 15.00 H new ATOM 0 HG1 THR A 445 4.266 2.326 7.672 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.419 1.725 6.274 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.524 0.166 5.423 1.00 15.00 H new ATOM 0 HG23 THR A 445 2.288 0.203 7.187 1.00 15.00 H new ATOM 228 N TYR A 446 4.049 -2.382 5.018 1.00 15.00 N ATOM 229 CA TYR A 446 3.961 -2.963 3.696 1.00 15.00 C ATOM 230 C TYR A 446 2.586 -2.717 3.098 1.00 15.00 C ATOM 231 O TYR A 446 1.563 -3.154 3.626 1.00 15.00 O ATOM 232 CB TYR A 446 4.323 -4.460 3.694 1.00 15.00 C ATOM 233 CG TYR A 446 3.504 -5.346 4.611 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.781 -5.425 5.971 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.474 -6.134 4.108 1.00 15.00 C ATOM 236 CE1 TYR A 446 3.054 -6.258 6.801 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.741 -6.965 4.934 1.00 15.00 C ATOM 238 CZ TYR A 446 2.035 -7.023 6.278 1.00 15.00 C ATOM 239 OH TYR A 446 1.314 -7.861 7.101 1.00 15.00 O ATOM 0 H TYR A 446 3.451 -2.818 5.720 1.00 15.00 H new ATOM 0 HA TYR A 446 4.700 -2.467 3.066 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.223 -4.836 2.676 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.373 -4.559 3.969 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.578 -4.825 6.386 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.243 -6.096 3.054 1.00 15.00 H new ATOM 0 HE1 TYR A 446 3.284 -6.309 7.855 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.941 -7.566 4.527 1.00 15.00 H new ATOM 0 HH TYR A 446 0.632 -8.328 6.575 1.00 15.00 H new ATOM 249 N TYR A 447 2.583 -1.988 2.000 1.00 15.00 N ATOM 250 CA TYR A 447 1.367 -1.653 1.293 1.00 15.00 C ATOM 251 C TYR A 447 1.080 -2.726 0.256 1.00 15.00 C ATOM 252 O TYR A 447 1.844 -2.900 -0.695 1.00 15.00 O ATOM 253 CB TYR A 447 1.504 -0.291 0.603 1.00 15.00 C ATOM 254 CG TYR A 447 1.777 0.870 1.541 1.00 15.00 C ATOM 255 CD1 TYR A 447 3.037 1.067 2.103 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.775 1.778 1.852 1.00 15.00 C ATOM 257 CE1 TYR A 447 3.283 2.131 2.947 1.00 15.00 C ATOM 258 CE2 TYR A 447 1.015 2.847 2.692 1.00 15.00 C ATOM 259 CZ TYR A 447 2.269 3.019 3.236 1.00 15.00 C ATOM 260 OH TYR A 447 2.512 4.084 4.072 1.00 15.00 O ATOM 0 H TYR A 447 3.429 -1.610 1.573 1.00 15.00 H new ATOM 0 HA TYR A 447 0.545 -1.598 2.007 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.311 -0.348 -0.127 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.588 -0.086 0.049 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.834 0.375 1.874 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.210 1.646 1.429 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.264 2.267 3.378 1.00 15.00 H new ATOM 0 HE2 TYR A 447 0.224 3.545 2.922 1.00 15.00 H new ATOM 0 HH TYR A 447 1.694 4.615 4.172 1.00 15.00 H new ATOM 270 N TYR A 448 0.002 -3.464 0.456 1.00 15.00 N ATOM 271 CA TYR A 448 -0.362 -4.527 -0.465 1.00 15.00 C ATOM 272 C TYR A 448 -1.273 -3.988 -1.555 1.00 15.00 C ATOM 273 O TYR A 448 -2.369 -3.491 -1.277 1.00 15.00 O ATOM 274 CB TYR A 448 -1.039 -5.677 0.283 1.00 15.00 C ATOM 275 CG TYR A 448 -1.485 -6.807 -0.620 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.556 -7.614 -1.263 1.00 15.00 C ATOM 277 CD2 TYR A 448 -2.834 -7.067 -0.826 1.00 15.00 C ATOM 278 CE1 TYR A 448 -0.958 -8.645 -2.088 1.00 15.00 C ATOM 279 CE2 TYR A 448 -3.243 -8.096 -1.650 1.00 15.00 C ATOM 280 CZ TYR A 448 -2.303 -8.882 -2.278 1.00 15.00 C ATOM 281 OH TYR A 448 -2.706 -9.917 -3.093 1.00 15.00 O ATOM 0 H TYR A 448 -0.634 -3.348 1.245 1.00 15.00 H new ATOM 0 HA TYR A 448 0.546 -4.911 -0.930 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.349 -6.070 1.029 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.904 -5.290 0.821 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.498 -7.432 -1.115 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.575 -6.454 -0.334 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -0.223 -9.263 -2.582 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.296 -8.284 -1.801 1.00 15.00 H new ATOM 0 HH TYR A 448 -3.685 -9.950 -3.120 1.00 15.00 H new ATOM 291 N ASN A 449 -0.813 -4.072 -2.793 1.00 15.00 N ATOM 292 CA ASN A 449 -1.588 -3.588 -3.920 1.00 15.00 C ATOM 293 C ASN A 449 -2.041 -4.728 -4.805 1.00 15.00 C ATOM 294 O ASN A 449 -1.277 -5.644 -5.113 1.00 15.00 O ATOM 295 CB ASN A 449 -0.796 -2.578 -4.760 1.00 15.00 C ATOM 296 CG ASN A 449 0.455 -3.159 -5.408 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.027 -4.132 -4.935 1.00 15.00 O ATOM 298 ND2 ASN A 449 0.900 -2.547 -6.491 1.00 15.00 N ATOM 0 H ASN A 449 0.092 -4.471 -3.041 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.463 -3.088 -3.505 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.446 -2.180 -5.540 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.509 -1.739 -4.126 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.743 -2.883 -6.957 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.401 -1.738 -6.861 1.00 15.00 H new ATOM 305 N ASN A 450 -3.286 -4.656 -5.239 1.00 15.00 N ATOM 306 CA ASN A 450 -3.795 -5.593 -6.230 1.00 15.00 C ATOM 307 C ASN A 450 -3.283 -5.215 -7.621 1.00 15.00 C ATOM 308 O ASN A 450 -3.603 -5.867 -8.609 1.00 15.00 O ATOM 309 CB ASN A 450 -5.334 -5.645 -6.212 1.00 15.00 C ATOM 310 CG ASN A 450 -6.018 -4.422 -6.822 1.00 15.00 C ATOM 311 OD1 ASN A 450 -7.098 -4.543 -7.400 1.00 15.00 O ATOM 312 ND2 ASN A 450 -5.426 -3.241 -6.683 1.00 15.00 N ATOM 0 H ASN A 450 -3.963 -3.962 -4.924 1.00 15.00 H new ATOM 0 HA ASN A 450 -3.429 -6.588 -5.978 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -5.661 -6.534 -6.751 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.669 -5.756 -5.181 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.867 -2.402 -7.060 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -4.531 -3.173 -6.199 1.00 15.00 H new ATOM 319 N ARG A 451 -2.472 -4.153 -7.677 1.00 15.00 N ATOM 320 CA ARG A 451 -1.894 -3.695 -8.931 1.00 15.00 C ATOM 321 C ARG A 451 -0.825 -4.671 -9.413 1.00 15.00 C ATOM 322 O ARG A 451 -0.827 -5.095 -10.567 1.00 15.00 O ATOM 323 CB ARG A 451 -1.304 -2.290 -8.787 1.00 15.00 C ATOM 324 CG ARG A 451 -0.764 -1.721 -10.092 1.00 15.00 C ATOM 325 CD ARG A 451 -0.163 -0.335 -9.903 1.00 15.00 C ATOM 326 NE ARG A 451 -1.161 0.665 -9.523 1.00 15.00 N ATOM 327 CZ ARG A 451 -0.872 1.943 -9.275 1.00 15.00 C ATOM 328 NH1 ARG A 451 0.386 2.374 -9.343 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -1.844 2.794 -8.961 1.00 15.00 N ATOM 0 H ARG A 451 -2.205 -3.598 -6.864 1.00 15.00 H new ATOM 0 HA ARG A 451 -2.692 -3.653 -9.672 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -2.071 -1.621 -8.398 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.500 -2.316 -8.051 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -0.006 -2.393 -10.495 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -1.568 -1.671 -10.826 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.611 -0.380 -9.136 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.323 -0.025 -10.828 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.133 0.368 -9.443 1.00 15.00 H new ATOM 0 HH11 ARG A 451 1.135 1.725 -9.586 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.601 3.353 -9.152 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.810 2.469 -8.910 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.624 3.772 -8.771 1.00 15.00 H new ATOM 343 N THR A 452 0.108 -5.000 -8.529 1.00 15.00 N ATOM 344 CA THR A 452 1.142 -5.976 -8.842 1.00 15.00 C ATOM 345 C THR A 452 1.045 -7.227 -7.960 1.00 15.00 C ATOM 346 O THR A 452 1.858 -8.143 -8.100 1.00 15.00 O ATOM 347 CB THR A 452 2.549 -5.355 -8.720 1.00 15.00 C ATOM 348 OG1 THR A 452 2.610 -4.503 -7.569 1.00 15.00 O ATOM 349 CG2 THR A 452 2.901 -4.558 -9.968 1.00 15.00 C ATOM 0 H THR A 452 0.169 -4.605 -7.590 1.00 15.00 H new ATOM 0 HA THR A 452 0.977 -6.282 -9.875 1.00 15.00 H new ATOM 0 HB THR A 452 3.271 -6.164 -8.611 1.00 15.00 H new ATOM 0 HG1 THR A 452 3.506 -4.113 -7.497 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.897 -4.130 -9.858 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.883 -5.216 -10.837 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.175 -3.756 -10.105 1.00 15.00 H new ATOM 357 N LEU A 453 0.051 -7.258 -7.054 1.00 15.00 N ATOM 358 CA LEU A 453 -0.102 -8.355 -6.085 1.00 15.00 C ATOM 359 C LEU A 453 1.088 -8.369 -5.137 1.00 15.00 C ATOM 360 O LEU A 453 1.471 -9.410 -4.599 1.00 15.00 O ATOM 361 CB LEU A 453 -0.247 -9.716 -6.788 1.00 15.00 C ATOM 362 CG LEU A 453 -1.619 -10.008 -7.411 1.00 15.00 C ATOM 363 CD1 LEU A 453 -1.887 -9.109 -8.608 1.00 15.00 C ATOM 364 CD2 LEU A 453 -1.705 -11.471 -7.818 1.00 15.00 C ATOM 0 H LEU A 453 -0.661 -6.532 -6.974 1.00 15.00 H new ATOM 0 HA LEU A 453 -1.016 -8.184 -5.517 1.00 15.00 H new ATOM 0 HB2 LEU A 453 0.507 -9.780 -7.572 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -0.023 -10.501 -6.066 1.00 15.00 H new ATOM 0 HG LEU A 453 -2.383 -9.800 -6.662 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.867 -9.342 -9.026 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.866 -8.066 -8.292 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -1.121 -9.274 -9.366 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -2.682 -11.669 -8.259 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -0.926 -11.692 -8.548 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -1.569 -12.102 -6.939 1.00 15.00 H new ATOM 376 N GLU A 454 1.608 -7.179 -4.881 1.00 15.00 N ATOM 377 CA GLU A 454 2.852 -7.017 -4.151 1.00 15.00 C ATOM 378 C GLU A 454 2.618 -6.313 -2.817 1.00 15.00 C ATOM 379 O GLU A 454 1.758 -5.443 -2.701 1.00 15.00 O ATOM 380 CB GLU A 454 3.831 -6.198 -5.001 1.00 15.00 C ATOM 381 CG GLU A 454 5.188 -5.985 -4.349 1.00 15.00 C ATOM 382 CD GLU A 454 5.970 -7.271 -4.206 1.00 15.00 C ATOM 383 OE1 GLU A 454 5.785 -7.980 -3.195 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 6.771 -7.579 -5.112 1.00 15.00 O ATOM 0 H GLU A 454 1.179 -6.301 -5.173 1.00 15.00 H new ATOM 0 HA GLU A 454 3.267 -8.004 -3.946 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.974 -6.701 -5.958 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.386 -5.226 -5.215 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.766 -5.277 -4.943 1.00 15.00 H new ATOM 0 HG3 GLU A 454 5.048 -5.537 -3.365 1.00 15.00 H new ATOM 391 N SER A 455 3.388 -6.693 -1.817 1.00 15.00 N ATOM 392 CA SER A 455 3.420 -5.963 -0.569 1.00 15.00 C ATOM 393 C SER A 455 4.716 -5.163 -0.498 1.00 15.00 C ATOM 394 O SER A 455 5.763 -5.687 -0.116 1.00 15.00 O ATOM 395 CB SER A 455 3.287 -6.920 0.620 1.00 15.00 C ATOM 396 OG SER A 455 3.981 -8.136 0.380 1.00 15.00 O ATOM 0 H SER A 455 4.002 -7.507 -1.847 1.00 15.00 H new ATOM 0 HA SER A 455 2.576 -5.274 -0.523 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.680 -6.445 1.519 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.234 -7.130 0.805 1.00 15.00 H new ATOM 0 HG SER A 455 3.881 -8.728 1.155 1.00 15.00 H new ATOM 402 N THR A 456 4.656 -3.911 -0.932 1.00 15.00 N ATOM 403 CA THR A 456 5.850 -3.089 -1.037 1.00 15.00 C ATOM 404 C THR A 456 6.033 -2.232 0.210 1.00 15.00 C ATOM 405 O THR A 456 5.070 -1.732 0.780 1.00 15.00 O ATOM 406 CB THR A 456 5.812 -2.190 -2.296 1.00 15.00 C ATOM 407 OG1 THR A 456 7.043 -1.465 -2.418 1.00 15.00 O ATOM 408 CG2 THR A 456 4.641 -1.211 -2.255 1.00 15.00 C ATOM 0 H THR A 456 3.794 -3.445 -1.216 1.00 15.00 H new ATOM 0 HA THR A 456 6.700 -3.765 -1.127 1.00 15.00 H new ATOM 0 HB THR A 456 5.679 -2.839 -3.162 1.00 15.00 H new ATOM 0 HG1 THR A 456 7.012 -0.900 -3.218 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.648 -0.597 -3.156 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.704 -1.766 -2.201 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.733 -0.570 -1.378 1.00 15.00 H new ATOM 416 N PHE A 457 7.274 -2.071 0.634 1.00 15.00 N ATOM 417 CA PHE A 457 7.572 -1.307 1.837 1.00 15.00 C ATOM 418 C PHE A 457 7.825 0.157 1.489 1.00 15.00 C ATOM 419 O PHE A 457 8.233 0.953 2.336 1.00 15.00 O ATOM 420 CB PHE A 457 8.783 -1.912 2.551 1.00 15.00 C ATOM 421 CG PHE A 457 8.599 -3.363 2.897 1.00 15.00 C ATOM 422 CD1 PHE A 457 7.861 -3.736 4.010 1.00 15.00 C ATOM 423 CD2 PHE A 457 9.160 -4.355 2.108 1.00 15.00 C ATOM 424 CE1 PHE A 457 7.686 -5.069 4.325 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.989 -5.689 2.420 1.00 15.00 C ATOM 426 CZ PHE A 457 8.251 -6.046 3.531 1.00 15.00 C ATOM 0 H PHE A 457 8.093 -2.458 0.165 1.00 15.00 H new ATOM 0 HA PHE A 457 6.714 -1.352 2.507 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.663 -1.805 1.916 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.978 -1.349 3.464 1.00 15.00 H new ATOM 0 HD1 PHE A 457 7.418 -2.976 4.637 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.738 -4.081 1.238 1.00 15.00 H new ATOM 0 HE1 PHE A 457 7.107 -5.347 5.193 1.00 15.00 H new ATOM 0 HE2 PHE A 457 9.432 -6.452 1.796 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.116 -7.089 3.778 1.00 15.00 H new ATOM 436 N GLU A 458 7.567 0.506 0.236 1.00 15.00 N ATOM 437 CA GLU A 458 7.736 1.871 -0.229 1.00 15.00 C ATOM 438 C GLU A 458 6.392 2.577 -0.326 1.00 15.00 C ATOM 439 O GLU A 458 5.422 2.019 -0.832 1.00 15.00 O ATOM 440 CB GLU A 458 8.440 1.887 -1.584 1.00 15.00 C ATOM 441 CG GLU A 458 9.920 1.556 -1.494 1.00 15.00 C ATOM 442 CD GLU A 458 10.641 2.437 -0.495 1.00 15.00 C ATOM 443 OE1 GLU A 458 10.410 3.667 -0.500 1.00 15.00 O1- ATOM 444 OE2 GLU A 458 11.427 1.904 0.319 1.00 15.00 O ATOM 0 H GLU A 458 7.238 -0.143 -0.478 1.00 15.00 H new ATOM 0 HA GLU A 458 8.353 2.404 0.494 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.954 1.171 -2.247 1.00 15.00 H new ATOM 0 HB3 GLU A 458 8.321 2.872 -2.036 1.00 15.00 H new ATOM 0 HG2 GLU A 458 10.041 0.511 -1.208 1.00 15.00 H new ATOM 0 HG3 GLU A 458 10.378 1.673 -2.476 1.00 15.00 H new ATOM 451 N LYS A 459 6.354 3.814 0.154 1.00 15.00 N ATOM 452 CA LYS A 459 5.138 4.616 0.126 1.00 15.00 C ATOM 453 C LYS A 459 4.813 5.068 -1.299 1.00 15.00 C ATOM 454 O LYS A 459 5.612 5.757 -1.934 1.00 15.00 O ATOM 455 CB LYS A 459 5.291 5.831 1.042 1.00 15.00 C ATOM 456 CG LYS A 459 5.328 5.472 2.517 1.00 15.00 C ATOM 457 CD LYS A 459 5.622 6.687 3.379 1.00 15.00 C ATOM 458 CE LYS A 459 5.449 6.375 4.856 1.00 15.00 C ATOM 459 NZ LYS A 459 4.032 6.086 5.200 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.157 4.286 0.570 1.00 15.00 H new ATOM 0 HA LYS A 459 4.313 4.000 0.484 1.00 15.00 H new ATOM 0 HB2 LYS A 459 6.207 6.360 0.781 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.464 6.518 0.863 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.372 5.039 2.811 1.00 15.00 H new ATOM 0 HG3 LYS A 459 6.089 4.711 2.688 1.00 15.00 H new ATOM 0 HD2 LYS A 459 6.641 7.028 3.195 1.00 15.00 H new ATOM 0 HD3 LYS A 459 4.957 7.504 3.098 1.00 15.00 H new ATOM 0 HE2 LYS A 459 6.069 5.518 5.121 1.00 15.00 H new ATOM 0 HE3 LYS A 459 5.802 7.219 5.449 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.937 5.995 6.232 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.428 6.863 4.863 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.739 5.198 4.746 1.00 15.00 H new ATOM 473 N PRO A 460 3.642 4.656 -1.824 1.00 15.00 N ATOM 474 CA PRO A 460 3.166 5.077 -3.151 1.00 15.00 C ATOM 475 C PRO A 460 2.906 6.577 -3.223 1.00 15.00 C ATOM 476 O PRO A 460 2.292 7.156 -2.324 1.00 15.00 O ATOM 477 CB PRO A 460 1.848 4.313 -3.329 1.00 15.00 C ATOM 478 CG PRO A 460 1.894 3.209 -2.333 1.00 15.00 C ATOM 479 CD PRO A 460 2.700 3.726 -1.180 1.00 15.00 C ATOM 0 HA PRO A 460 3.905 4.868 -3.924 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.990 4.963 -3.156 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.753 3.924 -4.343 1.00 15.00 H new ATOM 0 HG2 PRO A 460 0.890 2.930 -2.013 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.352 2.317 -2.760 1.00 15.00 H new ATOM 0 HD2 PRO A 460 2.074 4.231 -0.444 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.220 2.922 -0.658 1.00 15.00 H new ATOM 487 N GLN A 461 3.335 7.197 -4.316 1.00 15.00 N ATOM 488 CA GLN A 461 3.199 8.640 -4.481 1.00 15.00 C ATOM 489 C GLN A 461 1.804 9.010 -4.976 1.00 15.00 C ATOM 490 O GLN A 461 1.369 10.156 -4.843 1.00 15.00 O ATOM 491 CB GLN A 461 4.248 9.177 -5.453 1.00 15.00 C ATOM 492 CG GLN A 461 5.680 8.962 -4.989 1.00 15.00 C ATOM 493 CD GLN A 461 6.699 9.474 -5.989 1.00 15.00 C ATOM 494 OE1 GLN A 461 6.449 10.436 -6.718 1.00 15.00 O ATOM 495 NE2 GLN A 461 7.858 8.839 -6.027 1.00 15.00 N ATOM 0 H GLN A 461 3.780 6.723 -5.102 1.00 15.00 H new ATOM 0 HA GLN A 461 3.354 9.096 -3.503 1.00 15.00 H new ATOM 0 HB2 GLN A 461 4.113 8.695 -6.421 1.00 15.00 H new ATOM 0 HB3 GLN A 461 4.080 10.244 -5.602 1.00 15.00 H new ATOM 0 HG2 GLN A 461 5.828 9.466 -4.034 1.00 15.00 H new ATOM 0 HG3 GLN A 461 5.847 7.899 -4.818 1.00 15.00 H new ATOM 0 HE21 GLN A 461 8.026 8.047 -5.407 1.00 15.00 H new ATOM 0 HE22 GLN A 461 8.584 9.141 -6.676 1.00 15.00 H new ATOM 504 N GLU A 462 1.110 8.040 -5.561 1.00 15.00 N ATOM 505 CA GLU A 462 -0.241 8.267 -6.067 1.00 15.00 C ATOM 506 C GLU A 462 -1.268 8.158 -4.946 1.00 15.00 C ATOM 507 O GLU A 462 -2.463 8.356 -5.168 1.00 15.00 O ATOM 508 CB GLU A 462 -0.595 7.285 -7.195 1.00 15.00 C ATOM 509 CG GLU A 462 -0.357 5.822 -6.857 1.00 15.00 C ATOM 510 CD GLU A 462 1.039 5.370 -7.222 1.00 15.00 C ATOM 511 OE1 GLU A 462 1.968 5.592 -6.421 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 1.208 4.803 -8.324 1.00 15.00 O ATOM 0 H GLU A 462 1.458 7.091 -5.697 1.00 15.00 H new ATOM 0 HA GLU A 462 -0.265 9.278 -6.473 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -1.644 7.418 -7.459 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -0.010 7.540 -8.078 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -0.520 5.666 -5.791 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -1.086 5.206 -7.384 1.00 15.00 H new