USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 217 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 452 THR OG1 : rot 180:sc= -0.258 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= -0.0419 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.288 USER MOD Set 2.2: A 450 ASN : amide:sc= -0.392 K(o=-0.68,f=2.1) USER MOD Set 3.1: A 447 TYR OH : rot 150:sc= 1 USER MOD Set 3.2: A 459 LYS NZ :NH3+ -136:sc= 1.22 (180deg=-0.294) 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 97:sc= -1.79! USER MOD Single : A 444 LYS NZ :NH3+ -169:sc= 1.18 (180deg=0.818) USER MOD Single : A 445 THR OG1 : rot 180:sc= -1.39! 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= -4.29! C(o=-4.3!,f=-19!) USER MOD Single : A 455 SER OG : rot 46:sc=0.000216 USER MOD Single : A 456 THR OG1 : rot -102:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.217 0.116 -0.402 1.00 15.00 N ATOM 72 CA GLU A 434 -8.744 -0.327 -1.705 1.00 15.00 C ATOM 73 C GLU A 434 -7.261 -0.636 -1.688 1.00 15.00 C ATOM 74 O GLU A 434 -6.771 -1.411 -2.504 1.00 15.00 O ATOM 75 CB GLU A 434 -9.018 0.724 -2.771 1.00 15.00 C ATOM 76 CG GLU A 434 -8.426 2.086 -2.480 1.00 15.00 C ATOM 77 CD GLU A 434 -8.530 3.015 -3.672 1.00 15.00 C ATOM 78 OE1 GLU A 434 -9.617 3.588 -3.890 1.00 15.00 O ATOM 79 OE2 GLU A 434 -7.532 3.150 -4.406 1.00 15.00 O ATOM 0 HA GLU A 434 -9.291 -1.240 -1.943 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.625 0.368 -3.723 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -10.096 0.829 -2.890 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.940 2.530 -1.628 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.379 1.974 -2.198 1.00 15.00 H new ATOM 86 N TRP A 435 -6.555 -0.034 -0.755 1.00 15.00 N ATOM 87 CA TRP A 435 -5.117 -0.152 -0.711 1.00 15.00 C ATOM 88 C TRP A 435 -4.732 -1.336 0.126 1.00 15.00 C ATOM 89 O TRP A 435 -5.241 -1.516 1.232 1.00 15.00 O ATOM 90 CB TRP A 435 -4.501 1.123 -0.141 1.00 15.00 C ATOM 91 CG TRP A 435 -4.320 2.183 -1.173 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.256 3.070 -1.616 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.122 2.456 -1.899 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.713 3.870 -2.595 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.398 3.519 -2.777 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.843 1.900 -1.888 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.431 4.036 -3.639 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.887 2.411 -2.738 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.183 3.468 -3.604 1.00 15.00 C ATOM 0 H TRP A 435 -6.956 0.543 -0.016 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.739 -0.296 -1.723 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.137 1.504 0.658 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.535 0.887 0.306 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.271 3.135 -1.253 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.207 4.604 -3.103 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.606 1.082 -1.224 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.656 4.853 -4.309 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.107 1.988 -2.735 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.412 3.845 -4.260 1.00 15.00 H new ATOM 110 N THR A 436 -3.819 -2.138 -0.383 1.00 15.00 N ATOM 111 CA THR A 436 -3.458 -3.314 0.312 1.00 15.00 C ATOM 112 C THR A 436 -2.016 -3.186 0.758 1.00 15.00 C ATOM 113 O THR A 436 -1.186 -2.663 0.026 1.00 15.00 O ATOM 114 CB THR A 436 -3.690 -4.625 -0.479 1.00 15.00 C ATOM 115 OG1 THR A 436 -5.004 -5.109 -0.220 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.693 -5.706 -0.091 1.00 15.00 C ATOM 0 H THR A 436 -3.330 -1.983 -1.265 1.00 15.00 H new ATOM 0 HA THR A 436 -4.122 -3.399 1.172 1.00 15.00 H new ATOM 0 HB THR A 436 -3.559 -4.397 -1.537 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.152 -5.938 -0.722 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.891 -6.608 -0.669 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.681 -5.358 -0.297 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.791 -5.927 0.972 1.00 15.00 H new ATOM 124 N GLU A 437 -1.718 -3.595 1.961 1.00 15.00 N ATOM 125 CA GLU A 437 -0.343 -3.564 2.414 1.00 15.00 C ATOM 126 C GLU A 437 0.194 -4.979 2.592 1.00 15.00 C ATOM 127 O GLU A 437 -0.421 -5.829 3.236 1.00 15.00 O ATOM 128 CB GLU A 437 -0.189 -2.742 3.698 1.00 15.00 C ATOM 129 CG GLU A 437 -0.865 -3.335 4.909 1.00 15.00 C ATOM 130 CD GLU A 437 -2.381 -3.272 4.852 1.00 15.00 C ATOM 131 OE1 GLU A 437 -3.000 -4.189 4.271 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.963 -2.306 5.391 1.00 15.00 O ATOM 0 H GLU A 437 -2.392 -3.949 2.640 1.00 15.00 H new ATOM 0 HA GLU A 437 0.251 -3.069 1.646 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.873 -2.624 3.913 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.592 -1.744 3.525 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.557 -4.375 5.014 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -0.521 -2.810 5.800 1.00 15.00 H new ATOM 139 N TYR A 438 1.355 -5.208 2.016 1.00 15.00 N ATOM 140 CA TYR A 438 2.005 -6.509 2.040 1.00 15.00 C ATOM 141 C TYR A 438 3.433 -6.363 2.515 1.00 15.00 C ATOM 142 O TYR A 438 4.076 -5.334 2.289 1.00 15.00 O ATOM 143 CB TYR A 438 2.049 -7.166 0.658 1.00 15.00 C ATOM 144 CG TYR A 438 0.743 -7.744 0.151 1.00 15.00 C ATOM 145 CD1 TYR A 438 -0.054 -8.545 0.959 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.334 -7.520 -1.158 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.224 -9.106 0.476 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.836 -8.068 -1.645 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.611 -8.862 -0.826 1.00 15.00 C ATOM 150 OH TYR A 438 -2.770 -9.420 -1.317 1.00 15.00 O ATOM 0 H TYR A 438 1.881 -4.494 1.513 1.00 15.00 H new ATOM 0 HA TYR A 438 1.419 -7.134 2.714 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.399 -6.426 -0.062 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.791 -7.964 0.681 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.244 -8.733 1.980 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.942 -6.906 -1.806 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.830 -9.731 1.115 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.143 -7.876 -2.663 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.895 -9.146 -2.250 1.00 15.00 H new ATOM 160 N LYS A 439 3.932 -7.396 3.151 1.00 15.00 N ATOM 161 CA LYS A 439 5.327 -7.422 3.536 1.00 15.00 C ATOM 162 C LYS A 439 6.099 -8.486 2.803 1.00 15.00 C ATOM 163 O LYS A 439 5.607 -9.582 2.529 1.00 15.00 O ATOM 164 CB LYS A 439 5.527 -7.622 5.032 1.00 15.00 C ATOM 165 CG LYS A 439 5.498 -6.330 5.800 1.00 15.00 C ATOM 166 CD LYS A 439 4.109 -6.034 6.336 1.00 15.00 C ATOM 167 CE LYS A 439 4.061 -4.715 7.084 1.00 15.00 C ATOM 168 NZ LYS A 439 2.752 -4.494 7.750 1.00 15.00 N ATOM 0 H LYS A 439 3.399 -8.225 3.412 1.00 15.00 H new ATOM 0 HA LYS A 439 5.710 -6.439 3.261 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.749 -8.284 5.413 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.481 -8.120 5.203 1.00 15.00 H new ATOM 0 HG2 LYS A 439 6.205 -6.381 6.628 1.00 15.00 H new ATOM 0 HG3 LYS A 439 5.822 -5.514 5.154 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.399 -6.009 5.510 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.797 -6.840 7.000 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.855 -4.694 7.831 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.255 -3.898 6.389 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 2.766 -3.581 8.248 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 1.996 -4.487 7.036 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.577 -5.258 8.433 1.00 15.00 H new ATOM 182 N THR A 440 7.325 -8.138 2.518 1.00 15.00 N ATOM 183 CA THR A 440 8.305 -9.086 2.027 1.00 15.00 C ATOM 184 C THR A 440 9.022 -9.675 3.224 1.00 15.00 C ATOM 185 O THR A 440 9.092 -9.028 4.266 1.00 15.00 O ATOM 186 CB THR A 440 9.330 -8.455 1.073 1.00 15.00 C ATOM 187 OG1 THR A 440 9.777 -7.209 1.601 1.00 15.00 O ATOM 188 CG2 THR A 440 8.750 -8.253 -0.317 1.00 15.00 C ATOM 0 H THR A 440 7.680 -7.187 2.618 1.00 15.00 H new ATOM 0 HA THR A 440 7.780 -9.850 1.453 1.00 15.00 H new ATOM 0 HB THR A 440 10.174 -9.139 0.985 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.622 -7.341 2.079 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.504 -7.805 -0.964 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.445 -9.216 -0.728 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.884 -7.594 -0.258 1.00 15.00 H new ATOM 196 N ALA A 441 9.491 -10.908 3.110 1.00 15.00 N ATOM 197 CA ALA A 441 10.142 -11.594 4.224 1.00 15.00 C ATOM 198 C ALA A 441 11.263 -10.760 4.863 1.00 15.00 C ATOM 199 O ALA A 441 11.608 -10.977 6.022 1.00 15.00 O ATOM 200 CB ALA A 441 10.687 -12.935 3.762 1.00 15.00 C ATOM 0 H ALA A 441 9.434 -11.460 2.254 1.00 15.00 H new ATOM 0 HA ALA A 441 9.383 -11.747 4.992 1.00 15.00 H new ATOM 0 HB1 ALA A 441 11.170 -13.439 4.599 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.869 -13.552 3.390 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.413 -12.777 2.965 1.00 15.00 H new ATOM 206 N ASP A 442 11.823 -9.807 4.116 1.00 15.00 N ATOM 207 CA ASP A 442 12.887 -8.949 4.643 1.00 15.00 C ATOM 208 C ASP A 442 12.309 -7.738 5.384 1.00 15.00 C ATOM 209 O ASP A 442 13.052 -6.903 5.903 1.00 15.00 O ATOM 210 CB ASP A 442 13.827 -8.494 3.524 1.00 15.00 C ATOM 211 CG ASP A 442 13.192 -7.490 2.588 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.217 -7.847 1.902 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.671 -6.343 2.529 1.00 15.00 O ATOM 0 H ASP A 442 11.560 -9.610 3.150 1.00 15.00 H new ATOM 0 HA ASP A 442 13.462 -9.539 5.357 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.722 -8.055 3.965 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.148 -9.364 2.951 1.00 15.00 H new ATOM 218 N GLY A 443 10.984 -7.644 5.432 1.00 15.00 N ATOM 219 CA GLY A 443 10.329 -6.676 6.288 1.00 15.00 C ATOM 220 C GLY A 443 10.083 -5.358 5.601 1.00 15.00 C ATOM 221 O GLY A 443 10.080 -4.304 6.239 1.00 15.00 O ATOM 0 H GLY A 443 10.349 -8.227 4.887 1.00 15.00 H new ATOM 0 HA2 GLY A 443 9.378 -7.085 6.629 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.941 -6.509 7.174 1.00 15.00 H new ATOM 225 N LYS A 444 9.886 -5.410 4.298 1.00 15.00 N ATOM 226 CA LYS A 444 9.427 -4.249 3.563 1.00 15.00 C ATOM 227 C LYS A 444 7.941 -4.136 3.670 1.00 15.00 C ATOM 228 O LYS A 444 7.228 -5.089 3.367 1.00 15.00 O ATOM 229 CB LYS A 444 9.739 -4.351 2.084 1.00 15.00 C ATOM 230 CG LYS A 444 11.192 -4.248 1.762 1.00 15.00 C ATOM 231 CD LYS A 444 11.778 -2.913 2.199 1.00 15.00 C ATOM 232 CE LYS A 444 13.278 -2.843 1.956 1.00 15.00 C ATOM 233 NZ LYS A 444 14.029 -3.782 2.829 1.00 15.00 N ATOM 0 H LYS A 444 10.036 -6.242 3.728 1.00 15.00 H new ATOM 0 HA LYS A 444 9.939 -3.389 3.994 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.361 -5.302 1.708 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.203 -3.563 1.555 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.731 -5.059 2.253 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.336 -4.373 0.689 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.285 -2.106 1.657 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.575 -2.757 3.258 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.487 -3.074 0.911 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.627 -1.826 2.134 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 15.046 -3.574 2.769 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.711 -3.671 3.813 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.856 -4.759 2.517 1.00 15.00 H new ATOM 247 N THR A 445 7.461 -2.990 4.065 1.00 15.00 N ATOM 248 CA THR A 445 6.062 -2.747 3.908 1.00 15.00 C ATOM 249 C THR A 445 5.861 -2.015 2.593 1.00 15.00 C ATOM 250 O THR A 445 5.918 -0.785 2.532 1.00 15.00 O ATOM 251 CB THR A 445 5.489 -1.906 5.060 1.00 15.00 C ATOM 252 OG1 THR A 445 5.881 -2.471 6.317 1.00 15.00 O ATOM 253 CG2 THR A 445 3.972 -1.843 4.978 1.00 15.00 C ATOM 0 H THR A 445 8.001 -2.233 4.485 1.00 15.00 H new ATOM 0 HA THR A 445 5.535 -3.701 3.915 1.00 15.00 H new ATOM 0 HB THR A 445 5.884 -0.894 4.977 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.514 -1.930 7.047 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.588 -1.243 5.803 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.677 -1.390 4.031 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.562 -2.851 5.041 1.00 15.00 H new ATOM 261 N TYR A 446 5.683 -2.780 1.532 1.00 15.00 N ATOM 262 CA TYR A 446 5.288 -2.205 0.255 1.00 15.00 C ATOM 263 C TYR A 446 3.781 -2.298 0.076 1.00 15.00 C ATOM 264 O TYR A 446 3.146 -3.279 0.474 1.00 15.00 O ATOM 265 CB TYR A 446 6.008 -2.882 -0.912 1.00 15.00 C ATOM 266 CG TYR A 446 5.701 -4.354 -1.078 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.094 -5.279 -0.122 1.00 15.00 C ATOM 268 CD2 TYR A 446 5.019 -4.815 -2.198 1.00 15.00 C ATOM 269 CE1 TYR A 446 5.815 -6.619 -0.269 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.737 -6.158 -2.356 1.00 15.00 C ATOM 271 CZ TYR A 446 5.136 -7.056 -1.386 1.00 15.00 C ATOM 272 OH TYR A 446 4.851 -8.395 -1.529 1.00 15.00 O ATOM 0 H TYR A 446 5.804 -3.793 1.526 1.00 15.00 H new ATOM 0 HA TYR A 446 5.579 -1.155 0.259 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.744 -2.364 -1.834 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.083 -2.762 -0.776 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.629 -4.942 0.754 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.705 -4.113 -2.956 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.127 -7.324 0.487 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.208 -6.503 -3.232 1.00 15.00 H new ATOM 0 HH TYR A 446 4.367 -8.539 -2.369 1.00 15.00 H new ATOM 282 N TYR A 447 3.217 -1.286 -0.547 1.00 15.00 N ATOM 283 CA TYR A 447 1.780 -1.203 -0.702 1.00 15.00 C ATOM 284 C TYR A 447 1.348 -1.628 -2.093 1.00 15.00 C ATOM 285 O TYR A 447 1.714 -1.015 -3.097 1.00 15.00 O ATOM 286 CB TYR A 447 1.287 0.209 -0.393 1.00 15.00 C ATOM 287 CG TYR A 447 1.618 0.640 1.016 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.024 0.011 2.103 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.524 1.660 1.263 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.320 0.388 3.398 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.828 2.045 2.553 1.00 15.00 C ATOM 292 CZ TYR A 447 2.225 1.408 3.619 1.00 15.00 C ATOM 293 OH TYR A 447 2.522 1.801 4.904 1.00 15.00 O ATOM 0 H TYR A 447 3.733 -0.507 -0.956 1.00 15.00 H new ATOM 0 HA TYR A 447 1.328 -1.892 0.011 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.734 0.909 -1.099 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.208 0.254 -0.540 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.318 -0.788 1.932 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.999 2.161 0.433 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.848 -0.111 4.231 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.535 2.842 2.728 1.00 15.00 H new ATOM 0 HH TYR A 447 3.440 2.143 4.938 1.00 15.00 H new ATOM 303 N TYR A 448 0.580 -2.698 -2.126 1.00 15.00 N ATOM 304 CA TYR A 448 -0.022 -3.192 -3.341 1.00 15.00 C ATOM 305 C TYR A 448 -1.535 -3.042 -3.243 1.00 15.00 C ATOM 306 O TYR A 448 -2.170 -3.710 -2.457 1.00 15.00 O ATOM 307 CB TYR A 448 0.363 -4.660 -3.569 1.00 15.00 C ATOM 308 CG TYR A 448 -0.173 -5.250 -4.855 1.00 15.00 C ATOM 309 CD1 TYR A 448 0.490 -5.054 -6.061 1.00 15.00 C ATOM 310 CD2 TYR A 448 -1.341 -6.001 -4.864 1.00 15.00 C ATOM 311 CE1 TYR A 448 0.004 -5.588 -7.237 1.00 15.00 C ATOM 312 CE2 TYR A 448 -1.833 -6.539 -6.036 1.00 15.00 C ATOM 313 CZ TYR A 448 -1.157 -6.329 -7.221 1.00 15.00 C ATOM 314 OH TYR A 448 -1.646 -6.861 -8.394 1.00 15.00 O ATOM 0 H TYR A 448 0.356 -3.253 -1.300 1.00 15.00 H new ATOM 0 HA TYR A 448 0.342 -2.614 -4.190 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.450 -4.743 -3.570 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.001 -5.254 -2.731 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.401 -4.474 -6.078 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -1.873 -6.167 -3.939 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.531 -5.426 -8.165 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -2.742 -7.121 -6.026 1.00 15.00 H new ATOM 0 HH TYR A 448 -2.471 -7.357 -8.209 1.00 15.00 H new ATOM 324 N ASN A 449 -2.110 -2.150 -4.016 1.00 15.00 N ATOM 325 CA ASN A 449 -3.554 -1.926 -3.969 1.00 15.00 C ATOM 326 C ASN A 449 -4.246 -2.825 -4.939 1.00 15.00 C ATOM 327 O ASN A 449 -3.674 -3.219 -5.933 1.00 15.00 O ATOM 328 CB ASN A 449 -3.830 -0.448 -4.105 1.00 15.00 C ATOM 329 CG ASN A 449 -5.269 -0.039 -4.460 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.995 -0.728 -5.178 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.666 1.134 -4.004 1.00 15.00 N ATOM 0 H ASN A 449 -1.611 -1.565 -4.686 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.980 -2.205 -3.005 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.562 0.035 -3.165 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.165 -0.048 -4.870 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.592 1.488 -4.245 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.047 1.687 -3.411 1.00 15.00 H new ATOM 338 N ASN A 450 -5.465 -3.193 -4.597 1.00 15.00 N ATOM 339 CA ASN A 450 -6.066 -4.383 -5.139 1.00 15.00 C ATOM 340 C ASN A 450 -7.276 -4.098 -6.020 1.00 15.00 C ATOM 341 O ASN A 450 -7.889 -5.024 -6.548 1.00 15.00 O ATOM 342 CB ASN A 450 -6.422 -5.310 -3.979 1.00 15.00 C ATOM 343 CG ASN A 450 -7.333 -4.646 -2.933 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.548 -4.597 -3.132 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.795 -4.168 -1.791 1.00 15.00 N ATOM 0 H ASN A 450 -6.056 -2.679 -3.943 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.345 -4.864 -5.799 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.917 -6.199 -4.371 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.505 -5.643 -3.494 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.396 -3.758 -1.076 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.787 -4.217 -1.643 1.00 15.00 H new ATOM 352 N ARG A 451 -7.615 -2.830 -6.200 1.00 15.00 N ATOM 353 CA ARG A 451 -8.674 -2.475 -7.142 1.00 15.00 C ATOM 354 C ARG A 451 -8.091 -1.822 -8.385 1.00 15.00 C ATOM 355 O ARG A 451 -8.678 -1.882 -9.464 1.00 15.00 O ATOM 356 CB ARG A 451 -9.714 -1.542 -6.523 1.00 15.00 C ATOM 357 CG ARG A 451 -9.154 -0.222 -6.036 1.00 15.00 C ATOM 358 CD ARG A 451 -10.264 0.766 -5.725 1.00 15.00 C ATOM 359 NE ARG A 451 -10.977 1.191 -6.922 1.00 15.00 N ATOM 360 CZ ARG A 451 -11.146 2.469 -7.263 1.00 15.00 C ATOM 361 NH1 ARG A 451 -10.674 3.441 -6.488 1.00 15.00 N ATOM 362 NH2 ARG A 451 -11.798 2.784 -8.371 1.00 15.00 N ATOM 0 H ARG A 451 -7.184 -2.041 -5.718 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.173 -3.405 -7.413 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.492 -1.344 -7.260 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -10.191 -2.052 -5.686 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -8.551 -0.387 -5.143 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -8.493 0.197 -6.794 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.968 0.311 -5.028 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.842 1.639 -5.227 1.00 15.00 H new ATOM 0 HE ARG A 451 -11.368 0.473 -7.532 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.179 3.211 -5.626 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -10.807 4.416 -6.755 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -12.174 2.048 -8.968 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -11.925 3.763 -8.627 1.00 15.00 H new ATOM 376 N THR A 452 -6.956 -1.165 -8.216 1.00 15.00 N ATOM 377 CA THR A 452 -6.289 -0.504 -9.322 1.00 15.00 C ATOM 378 C THR A 452 -4.867 -1.047 -9.460 1.00 15.00 C ATOM 379 O THR A 452 -4.157 -0.736 -10.412 1.00 15.00 O ATOM 380 CB THR A 452 -6.263 1.017 -9.095 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.539 1.453 -8.602 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.953 1.760 -10.379 1.00 15.00 C ATOM 0 H THR A 452 -6.477 -1.076 -7.320 1.00 15.00 H new ATOM 0 HA THR A 452 -6.837 -0.704 -10.243 1.00 15.00 H new ATOM 0 HB THR A 452 -5.481 1.235 -8.368 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.520 2.422 -8.456 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.942 2.833 -10.185 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.978 1.449 -10.753 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.716 1.534 -11.124 1.00 15.00 H new ATOM 390 N LEU A 453 -4.496 -1.877 -8.485 1.00 15.00 N ATOM 391 CA LEU A 453 -3.211 -2.582 -8.428 1.00 15.00 C ATOM 392 C LEU A 453 -1.993 -1.684 -8.627 1.00 15.00 C ATOM 393 O LEU A 453 -1.639 -1.274 -9.733 1.00 15.00 O ATOM 394 CB LEU A 453 -3.174 -3.859 -9.285 1.00 15.00 C ATOM 395 CG LEU A 453 -3.707 -3.765 -10.722 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.958 -4.733 -11.625 1.00 15.00 C ATOM 397 CD2 LEU A 453 -5.198 -4.077 -10.758 1.00 15.00 C ATOM 0 H LEU A 453 -5.098 -2.085 -7.688 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.134 -2.922 -7.395 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.141 -4.203 -9.332 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.743 -4.629 -8.765 1.00 15.00 H new ATOM 0 HG LEU A 453 -3.550 -2.748 -11.081 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.345 -4.657 -12.641 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.896 -4.486 -11.622 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -3.095 -5.751 -11.260 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.560 -4.006 -11.784 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -5.368 -5.086 -10.382 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.734 -3.362 -10.134 1.00 15.00 H new ATOM 409 N TYR A 454 -1.372 -1.400 -7.490 1.00 15.00 N ATOM 410 CA TYR A 454 -0.189 -0.541 -7.393 1.00 15.00 C ATOM 411 C TYR A 454 0.910 -1.317 -6.696 1.00 15.00 C ATOM 412 O TYR A 454 0.620 -2.080 -5.789 1.00 15.00 O ATOM 413 CB TYR A 454 -0.487 0.676 -6.507 1.00 15.00 C ATOM 414 CG TYR A 454 -1.726 1.447 -6.845 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.909 0.956 -6.420 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.716 2.666 -7.509 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.082 1.602 -6.610 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.905 3.350 -7.731 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.096 2.810 -7.273 1.00 15.00 C ATOM 420 OH TYR A 454 -5.285 3.479 -7.466 1.00 15.00 O ATOM 0 H TYR A 454 -1.679 -1.765 -6.589 1.00 15.00 H new ATOM 0 HA TYR A 454 0.096 -0.225 -8.397 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.564 0.338 -5.474 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.364 1.355 -6.558 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.920 0.006 -5.906 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.782 3.084 -7.854 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.003 1.173 -6.244 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.901 4.294 -8.256 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.116 4.314 -7.950 1.00 15.00 H new ATOM 430 N SER A 455 2.154 -1.106 -7.072 1.00 15.00 N ATOM 431 CA SER A 455 3.255 -1.614 -6.275 1.00 15.00 C ATOM 432 C SER A 455 4.199 -0.477 -5.902 1.00 15.00 C ATOM 433 O SER A 455 5.038 -0.053 -6.694 1.00 15.00 O ATOM 434 CB SER A 455 3.992 -2.750 -6.986 1.00 15.00 C ATOM 435 OG SER A 455 4.172 -2.471 -8.367 1.00 15.00 O ATOM 0 H SER A 455 2.428 -0.595 -7.911 1.00 15.00 H new ATOM 0 HA SER A 455 2.846 -2.036 -5.357 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.963 -2.905 -6.516 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.430 -3.677 -6.871 1.00 15.00 H new ATOM 0 HG SER A 455 4.486 -1.549 -8.476 1.00 15.00 H new ATOM 441 N THR A 456 4.013 0.054 -4.704 1.00 15.00 N ATOM 442 CA THR A 456 4.804 1.179 -4.247 1.00 15.00 C ATOM 443 C THR A 456 5.410 0.909 -2.873 1.00 15.00 C ATOM 444 O THR A 456 4.702 0.649 -1.903 1.00 15.00 O ATOM 445 CB THR A 456 3.972 2.486 -4.222 1.00 15.00 C ATOM 446 OG1 THR A 456 4.736 3.555 -3.647 1.00 15.00 O ATOM 447 CG2 THR A 456 2.669 2.311 -3.452 1.00 15.00 C ATOM 0 H THR A 456 3.321 -0.278 -4.033 1.00 15.00 H new ATOM 0 HA THR A 456 5.618 1.309 -4.961 1.00 15.00 H new ATOM 0 HB THR A 456 3.723 2.733 -5.254 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.443 3.707 -2.724 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.114 3.249 -3.457 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.069 1.532 -3.924 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.890 2.026 -2.423 1.00 15.00 H new ATOM 455 N TRP A 457 6.733 0.944 -2.810 1.00 15.00 N ATOM 456 CA TRP A 457 7.445 0.818 -1.539 1.00 15.00 C ATOM 457 C TRP A 457 7.321 2.110 -0.737 1.00 15.00 C ATOM 458 O TRP A 457 7.698 2.173 0.433 1.00 15.00 O ATOM 459 CB TRP A 457 8.929 0.503 -1.775 1.00 15.00 C ATOM 460 CG TRP A 457 9.168 -0.578 -2.788 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.253 -0.422 -4.142 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.363 -1.975 -2.534 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.474 -1.633 -4.744 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.549 -2.603 -3.780 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.395 -2.756 -1.377 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.764 -3.973 -3.900 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.609 -4.115 -1.497 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.791 -4.711 -2.749 1.00 15.00 C ATOM 0 H TRP A 457 7.339 1.059 -3.623 1.00 15.00 H new ATOM 0 HA TRP A 457 6.996 -0.002 -0.979 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.436 1.411 -2.101 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.382 0.207 -0.829 1.00 15.00 H new ATOM 0 HD1 TRP A 457 9.160 0.519 -4.663 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.568 -1.787 -5.748 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.255 -2.305 -0.406 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.904 -4.436 -4.866 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.636 -4.728 -0.608 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.956 -5.777 -2.808 1.00 15.00 H new ATOM 479 N GLU A 458 6.792 3.135 -1.386 1.00 15.00 N ATOM 480 CA GLU A 458 6.650 4.447 -0.783 1.00 15.00 C ATOM 481 C GLU A 458 5.208 4.661 -0.330 1.00 15.00 C ATOM 482 O GLU A 458 4.266 4.391 -1.080 1.00 15.00 O ATOM 483 CB GLU A 458 7.066 5.512 -1.800 1.00 15.00 C ATOM 484 CG GLU A 458 7.126 6.921 -1.242 1.00 15.00 C ATOM 485 CD GLU A 458 7.776 7.890 -2.208 1.00 15.00 C ATOM 486 OE1 GLU A 458 9.014 8.036 -2.164 1.00 15.00 O ATOM 487 OE2 GLU A 458 7.056 8.511 -3.022 1.00 15.00 O ATOM 0 H GLU A 458 6.450 3.079 -2.345 1.00 15.00 H new ATOM 0 HA GLU A 458 7.293 4.523 0.094 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.045 5.251 -2.201 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.365 5.494 -2.634 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.117 7.262 -1.011 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.683 6.916 -0.305 1.00 15.00 H new ATOM 494 N LYS A 459 5.048 5.147 0.894 1.00 15.00 N ATOM 495 CA LYS A 459 3.729 5.369 1.479 1.00 15.00 C ATOM 496 C LYS A 459 2.987 6.499 0.756 1.00 15.00 C ATOM 497 O LYS A 459 3.464 7.630 0.705 1.00 15.00 O ATOM 498 CB LYS A 459 3.877 5.692 2.972 1.00 15.00 C ATOM 499 CG LYS A 459 2.564 5.981 3.677 1.00 15.00 C ATOM 500 CD LYS A 459 2.783 6.364 5.133 1.00 15.00 C ATOM 501 CE LYS A 459 3.093 5.159 6.011 1.00 15.00 C ATOM 502 NZ LYS A 459 1.949 4.212 6.086 1.00 15.00 N ATOM 0 H LYS A 459 5.823 5.398 1.508 1.00 15.00 H new ATOM 0 HA LYS A 459 3.139 4.460 1.364 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.366 4.853 3.467 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.534 6.555 3.083 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.044 6.789 3.162 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.921 5.103 3.624 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.604 7.078 5.198 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.893 6.866 5.511 1.00 15.00 H new ATOM 0 HE2 LYS A 459 3.967 4.640 5.618 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.348 5.499 7.015 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.817 3.905 7.071 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.085 4.684 5.752 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.144 3.384 5.488 1.00 15.00 H new ATOM 516 N PRO A 460 1.803 6.196 0.193 1.00 15.00 N ATOM 517 CA PRO A 460 1.000 7.166 -0.564 1.00 15.00 C ATOM 518 C PRO A 460 0.233 8.133 0.333 1.00 15.00 C ATOM 519 O PRO A 460 0.165 7.951 1.552 1.00 15.00 O ATOM 520 CB PRO A 460 0.040 6.275 -1.345 1.00 15.00 C ATOM 521 CG PRO A 460 -0.156 5.090 -0.468 1.00 15.00 C ATOM 522 CD PRO A 460 1.153 4.873 0.242 1.00 15.00 C ATOM 0 HA PRO A 460 1.619 7.811 -1.188 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -0.903 6.784 -1.543 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.458 5.991 -2.311 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.962 5.263 0.245 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.431 4.213 -1.054 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.001 4.540 1.269 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.756 4.112 -0.254 1.00 15.00 H new