USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 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= -1.97! USER MOD Set 1.2: A 454 TYR OH : rot 180:sc=-0.00805 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.0936 USER MOD Set 2.2: A 450 ASN : amide:sc= 0.0396 K(o=-0.054,f=2.2) 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 81:sc= -2.04! USER MOD Single : A 444 LYS NZ :NH3+ 151:sc= 1.25 (180deg=1.03) USER MOD Single : A 445 THR OG1 : rot 170:sc= -2.68! USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 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= -7.95! C(o=-7.9!,f=-27!) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -97:sc= 0.774 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.240 0.113 -0.719 1.00 15.00 N ATOM 72 CA GLU A 434 -8.756 -0.093 -2.077 1.00 15.00 C ATOM 73 C GLU A 434 -7.285 -0.443 -2.067 1.00 15.00 C ATOM 74 O GLU A 434 -6.819 -1.246 -2.870 1.00 15.00 O ATOM 75 CB GLU A 434 -8.969 1.146 -2.955 1.00 15.00 C ATOM 76 CG GLU A 434 -8.762 2.472 -2.245 1.00 15.00 C ATOM 77 CD GLU A 434 -10.016 2.946 -1.535 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.230 2.556 -0.370 1.00 15.00 O ATOM 79 OE2 GLU A 434 -10.798 3.699 -2.150 1.00 15.00 O ATOM 0 HA GLU A 434 -9.332 -0.917 -2.498 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.287 1.094 -3.804 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.982 1.119 -3.357 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.953 2.372 -1.521 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.450 3.225 -2.969 1.00 15.00 H new ATOM 86 N TRP A 435 -6.569 0.146 -1.133 1.00 15.00 N ATOM 87 CA TRP A 435 -5.134 -0.010 -1.063 1.00 15.00 C ATOM 88 C TRP A 435 -4.797 -1.203 -0.208 1.00 15.00 C ATOM 89 O TRP A 435 -5.396 -1.402 0.850 1.00 15.00 O ATOM 90 CB TRP A 435 -4.500 1.247 -0.470 1.00 15.00 C ATOM 91 CG TRP A 435 -4.303 2.337 -1.470 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.215 3.270 -1.875 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.107 2.600 -2.200 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.650 4.096 -2.817 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.354 3.707 -3.029 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.847 2.002 -2.229 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.383 4.229 -3.879 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.886 2.518 -3.070 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.155 3.621 -3.884 1.00 15.00 C ATOM 0 H TRP A 435 -6.963 0.743 -0.406 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.742 -0.164 -2.068 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.130 1.616 0.340 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.537 0.987 -0.031 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.228 3.347 -1.510 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.120 4.873 -3.283 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.629 1.149 -1.603 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.590 5.081 -4.510 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.093 2.062 -3.101 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.379 4.003 -4.531 1.00 15.00 H new ATOM 110 N THR A 436 -3.824 -1.983 -0.634 1.00 15.00 N ATOM 111 CA THR A 436 -3.497 -3.151 0.098 1.00 15.00 C ATOM 112 C THR A 436 -2.047 -3.063 0.545 1.00 15.00 C ATOM 113 O THR A 436 -1.203 -2.567 -0.191 1.00 15.00 O ATOM 114 CB THR A 436 -3.772 -4.474 -0.662 1.00 15.00 C ATOM 115 OG1 THR A 436 -5.103 -4.908 -0.393 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.809 -5.581 -0.257 1.00 15.00 C ATOM 0 H THR A 436 -3.265 -1.819 -1.471 1.00 15.00 H new ATOM 0 HA THR A 436 -4.159 -3.186 0.963 1.00 15.00 H new ATOM 0 HB THR A 436 -3.633 -4.273 -1.724 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.278 -5.743 -0.874 1.00 15.00 H new ATOM 0 HG21 THR A 436 -3.041 -6.488 -0.816 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.787 -5.272 -0.475 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.909 -5.777 0.811 1.00 15.00 H new ATOM 124 N GLU A 437 -1.762 -3.475 1.751 1.00 15.00 N ATOM 125 CA GLU A 437 -0.383 -3.494 2.210 1.00 15.00 C ATOM 126 C GLU A 437 0.116 -4.932 2.363 1.00 15.00 C ATOM 127 O GLU A 437 -0.563 -5.793 2.924 1.00 15.00 O ATOM 128 CB GLU A 437 -0.221 -2.705 3.518 1.00 15.00 C ATOM 129 CG GLU A 437 -0.946 -3.302 4.701 1.00 15.00 C ATOM 130 CD GLU A 437 -2.452 -3.093 4.659 1.00 15.00 C ATOM 131 OE1 GLU A 437 -3.158 -3.899 4.011 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.933 -2.123 5.278 1.00 15.00 O ATOM 0 H GLU A 437 -2.449 -3.799 2.431 1.00 15.00 H new ATOM 0 HA GLU A 437 0.231 -3.003 1.455 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.840 -2.634 3.756 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.582 -1.688 3.362 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.737 -4.371 4.744 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -0.552 -2.863 5.618 1.00 15.00 H new ATOM 139 N TYR A 438 1.307 -5.176 1.851 1.00 15.00 N ATOM 140 CA TYR A 438 1.931 -6.495 1.906 1.00 15.00 C ATOM 141 C TYR A 438 3.335 -6.383 2.455 1.00 15.00 C ATOM 142 O TYR A 438 4.011 -5.369 2.260 1.00 15.00 O ATOM 143 CB TYR A 438 2.028 -7.146 0.524 1.00 15.00 C ATOM 144 CG TYR A 438 0.731 -7.684 -0.038 1.00 15.00 C ATOM 145 CD1 TYR A 438 -0.074 -8.529 0.710 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.338 -7.382 -1.336 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.239 -9.054 0.185 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.828 -7.897 -1.867 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.612 -8.735 -1.103 1.00 15.00 C ATOM 150 OH TYR A 438 -2.768 -9.264 -1.634 1.00 15.00 O ATOM 0 H TYR A 438 1.874 -4.469 1.384 1.00 15.00 H new ATOM 0 HA TYR A 438 1.302 -7.110 2.549 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.430 -6.413 -0.176 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.747 -7.964 0.577 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.214 -8.781 1.720 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.955 -6.733 -1.940 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.855 -9.711 0.781 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.124 -7.645 -2.875 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.886 -8.938 -2.551 1.00 15.00 H new ATOM 160 N LYS A 439 3.781 -7.430 3.115 1.00 15.00 N ATOM 161 CA LYS A 439 5.148 -7.486 3.588 1.00 15.00 C ATOM 162 C LYS A 439 5.893 -8.662 3.023 1.00 15.00 C ATOM 163 O LYS A 439 5.337 -9.728 2.755 1.00 15.00 O ATOM 164 CB LYS A 439 5.254 -7.563 5.105 1.00 15.00 C ATOM 165 CG LYS A 439 5.371 -6.222 5.771 1.00 15.00 C ATOM 166 CD LYS A 439 4.111 -5.896 6.551 1.00 15.00 C ATOM 167 CE LYS A 439 4.277 -4.652 7.405 1.00 15.00 C ATOM 168 NZ LYS A 439 3.085 -4.382 8.250 1.00 15.00 N ATOM 0 H LYS A 439 3.219 -8.252 3.336 1.00 15.00 H new ATOM 0 HA LYS A 439 5.593 -6.553 3.243 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.376 -8.078 5.496 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.122 -8.167 5.370 1.00 15.00 H new ATOM 0 HG2 LYS A 439 6.230 -6.218 6.441 1.00 15.00 H new ATOM 0 HG3 LYS A 439 5.549 -5.452 5.020 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.282 -5.752 5.858 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.850 -6.741 7.188 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.153 -4.767 8.043 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.463 -3.794 6.760 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 3.247 -3.523 8.814 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.252 -4.245 7.642 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.921 -5.188 8.886 1.00 15.00 H new ATOM 182 N THR A 440 7.169 -8.444 2.891 1.00 15.00 N ATOM 183 CA THR A 440 8.114 -9.508 2.625 1.00 15.00 C ATOM 184 C THR A 440 8.890 -9.772 3.904 1.00 15.00 C ATOM 185 O THR A 440 9.039 -8.865 4.723 1.00 15.00 O ATOM 186 CB THR A 440 9.068 -9.176 1.463 1.00 15.00 C ATOM 187 OG1 THR A 440 9.407 -7.790 1.490 1.00 15.00 O ATOM 188 CG2 THR A 440 8.444 -9.533 0.122 1.00 15.00 C ATOM 0 H THR A 440 7.594 -7.519 2.964 1.00 15.00 H new ATOM 0 HA THR A 440 7.567 -10.398 2.315 1.00 15.00 H new ATOM 0 HB THR A 440 9.973 -9.771 1.586 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.122 -7.641 2.144 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.140 -9.288 -0.680 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.222 -10.600 0.096 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.522 -8.968 -0.012 1.00 15.00 H new ATOM 196 N ALA A 441 9.336 -11.006 4.106 1.00 15.00 N ATOM 197 CA ALA A 441 9.956 -11.410 5.374 1.00 15.00 C ATOM 198 C ALA A 441 11.172 -10.552 5.752 1.00 15.00 C ATOM 199 O ALA A 441 11.648 -10.613 6.884 1.00 15.00 O ATOM 200 CB ALA A 441 10.345 -12.876 5.328 1.00 15.00 C ATOM 0 H ALA A 441 9.282 -11.750 3.410 1.00 15.00 H new ATOM 0 HA ALA A 441 9.207 -11.252 6.150 1.00 15.00 H new ATOM 0 HB1 ALA A 441 10.803 -13.161 6.275 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.456 -13.483 5.158 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.056 -13.039 4.518 1.00 15.00 H new ATOM 206 N ASP A 442 11.668 -9.754 4.814 1.00 15.00 N ATOM 207 CA ASP A 442 12.785 -8.851 5.085 1.00 15.00 C ATOM 208 C ASP A 442 12.290 -7.515 5.652 1.00 15.00 C ATOM 209 O ASP A 442 13.085 -6.619 5.949 1.00 15.00 O ATOM 210 CB ASP A 442 13.627 -8.626 3.821 1.00 15.00 C ATOM 211 CG ASP A 442 12.811 -8.216 2.613 1.00 15.00 C ATOM 212 OD1 ASP A 442 11.649 -7.794 2.779 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.332 -8.326 1.484 1.00 15.00 O ATOM 0 H ASP A 442 11.316 -9.712 3.858 1.00 15.00 H new ATOM 0 HA ASP A 442 13.419 -9.322 5.837 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.372 -7.857 4.023 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.170 -9.542 3.588 1.00 15.00 H new ATOM 218 N GLY A 443 10.975 -7.396 5.795 1.00 15.00 N ATOM 219 CA GLY A 443 10.375 -6.268 6.489 1.00 15.00 C ATOM 220 C GLY A 443 10.067 -5.115 5.568 1.00 15.00 C ATOM 221 O GLY A 443 10.084 -3.951 5.973 1.00 15.00 O ATOM 0 H GLY A 443 10.302 -8.073 5.436 1.00 15.00 H new ATOM 0 HA2 GLY A 443 9.456 -6.594 6.976 1.00 15.00 H new ATOM 0 HA3 GLY A 443 11.050 -5.929 7.275 1.00 15.00 H new ATOM 225 N LYS A 444 9.778 -5.446 4.324 1.00 15.00 N ATOM 226 CA LYS A 444 9.355 -4.461 3.348 1.00 15.00 C ATOM 227 C LYS A 444 7.853 -4.327 3.349 1.00 15.00 C ATOM 228 O LYS A 444 7.146 -5.268 2.993 1.00 15.00 O ATOM 229 CB LYS A 444 9.804 -4.868 1.955 1.00 15.00 C ATOM 230 CG LYS A 444 11.296 -4.828 1.781 1.00 15.00 C ATOM 231 CD LYS A 444 11.719 -5.421 0.449 1.00 15.00 C ATOM 232 CE LYS A 444 13.227 -5.471 0.307 1.00 15.00 C ATOM 233 NZ LYS A 444 13.653 -6.619 -0.533 1.00 15.00 N ATOM 0 H LYS A 444 9.829 -6.399 3.963 1.00 15.00 H new ATOM 0 HA LYS A 444 9.809 -3.508 3.618 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.447 -5.876 1.745 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.341 -4.206 1.223 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.643 -3.797 1.848 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.772 -5.378 2.593 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.312 -6.428 0.354 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.297 -4.828 -0.363 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.583 -4.541 -0.137 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.685 -5.550 1.293 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 14.545 -6.385 -1.014 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.793 -7.456 0.068 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 12.920 -6.821 -1.243 1.00 15.00 H new ATOM 247 N THR A 445 7.355 -3.180 3.759 1.00 15.00 N ATOM 248 CA THR A 445 5.948 -2.924 3.614 1.00 15.00 C ATOM 249 C THR A 445 5.723 -2.117 2.343 1.00 15.00 C ATOM 250 O THR A 445 5.771 -0.886 2.355 1.00 15.00 O ATOM 251 CB THR A 445 5.388 -2.139 4.812 1.00 15.00 C ATOM 252 OG1 THR A 445 5.931 -2.663 6.029 1.00 15.00 O ATOM 253 CG2 THR A 445 3.867 -2.219 4.848 1.00 15.00 C ATOM 0 H THR A 445 7.895 -2.427 4.186 1.00 15.00 H new ATOM 0 HA THR A 445 5.430 -3.882 3.564 1.00 15.00 H new ATOM 0 HB THR A 445 5.675 -1.093 4.706 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.704 -2.066 6.772 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.493 -1.657 5.704 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.459 -1.797 3.930 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.559 -3.261 4.936 1.00 15.00 H new ATOM 261 N TYR A 446 5.527 -2.814 1.242 1.00 15.00 N ATOM 262 CA TYR A 446 5.163 -2.164 -0.008 1.00 15.00 C ATOM 263 C TYR A 446 3.664 -2.271 -0.238 1.00 15.00 C ATOM 264 O TYR A 446 3.039 -3.281 0.094 1.00 15.00 O ATOM 265 CB TYR A 446 5.935 -2.759 -1.186 1.00 15.00 C ATOM 266 CG TYR A 446 5.748 -4.243 -1.387 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.381 -5.161 -0.560 1.00 15.00 C ATOM 268 CD2 TYR A 446 4.959 -4.723 -2.420 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.229 -6.516 -0.753 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.798 -6.078 -2.621 1.00 15.00 C ATOM 271 CZ TYR A 446 5.435 -6.971 -1.785 1.00 15.00 C ATOM 272 OH TYR A 446 5.282 -8.323 -1.988 1.00 15.00 O ATOM 0 H TYR A 446 5.613 -3.829 1.184 1.00 15.00 H new ATOM 0 HA TYR A 446 5.432 -1.110 0.065 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.632 -2.243 -2.097 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.997 -2.558 -1.044 1.00 15.00 H new ATOM 0 HD1 TYR A 446 7.003 -4.806 0.248 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.462 -4.025 -3.078 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.728 -7.218 -0.101 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.177 -6.438 -3.428 1.00 15.00 H new ATOM 0 HH TYR A 446 4.690 -8.474 -2.755 1.00 15.00 H new ATOM 282 N TYR A 447 3.094 -1.236 -0.826 1.00 15.00 N ATOM 283 CA TYR A 447 1.657 -1.160 -0.983 1.00 15.00 C ATOM 284 C TYR A 447 1.217 -1.593 -2.369 1.00 15.00 C ATOM 285 O TYR A 447 1.541 -0.959 -3.375 1.00 15.00 O ATOM 286 CB TYR A 447 1.166 0.250 -0.671 1.00 15.00 C ATOM 287 CG TYR A 447 1.511 0.669 0.735 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.969 -0.001 1.824 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.381 1.718 0.976 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.282 0.365 3.116 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.704 2.094 2.264 1.00 15.00 C ATOM 292 CZ TYR A 447 2.152 1.414 3.333 1.00 15.00 C ATOM 293 OH TYR A 447 2.458 1.798 4.620 1.00 15.00 O ATOM 0 H TYR A 447 3.605 -0.438 -1.202 1.00 15.00 H new ATOM 0 HA TYR A 447 1.207 -1.854 -0.273 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.608 0.953 -1.378 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.086 0.297 -0.809 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.290 -0.824 1.656 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.814 2.251 0.143 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.850 -0.165 3.952 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.384 2.915 2.436 1.00 15.00 H new ATOM 0 HH TYR A 447 3.085 2.551 4.596 1.00 15.00 H new ATOM 303 N TYR A 448 0.496 -2.696 -2.393 1.00 15.00 N ATOM 304 CA TYR A 448 -0.120 -3.206 -3.596 1.00 15.00 C ATOM 305 C TYR A 448 -1.625 -2.992 -3.496 1.00 15.00 C ATOM 306 O TYR A 448 -2.283 -3.623 -2.699 1.00 15.00 O ATOM 307 CB TYR A 448 0.212 -4.695 -3.760 1.00 15.00 C ATOM 308 CG TYR A 448 -0.265 -5.314 -5.058 1.00 15.00 C ATOM 309 CD1 TYR A 448 0.463 -5.155 -6.229 1.00 15.00 C ATOM 310 CD2 TYR A 448 -1.429 -6.072 -5.108 1.00 15.00 C ATOM 311 CE1 TYR A 448 0.045 -5.728 -7.414 1.00 15.00 C ATOM 312 CE2 TYR A 448 -1.851 -6.653 -6.291 1.00 15.00 C ATOM 313 CZ TYR A 448 -1.111 -6.479 -7.440 1.00 15.00 C ATOM 314 OH TYR A 448 -1.529 -7.056 -8.619 1.00 15.00 O ATOM 0 H TYR A 448 0.321 -3.268 -1.567 1.00 15.00 H new ATOM 0 HA TYR A 448 0.261 -2.679 -4.471 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.292 -4.822 -3.689 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.229 -5.245 -2.928 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.373 -4.573 -6.213 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -2.013 -6.210 -4.210 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.621 -5.588 -8.317 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -2.757 -7.241 -6.313 1.00 15.00 H new ATOM 0 HH TYR A 448 -2.360 -7.552 -8.464 1.00 15.00 H new ATOM 324 N ASN A 449 -2.164 -2.078 -4.270 1.00 15.00 N ATOM 325 CA ASN A 449 -3.594 -1.772 -4.182 1.00 15.00 C ATOM 326 C ASN A 449 -4.376 -2.639 -5.107 1.00 15.00 C ATOM 327 O ASN A 449 -3.931 -2.958 -6.180 1.00 15.00 O ATOM 328 CB ASN A 449 -3.810 -0.281 -4.339 1.00 15.00 C ATOM 329 CG ASN A 449 -5.235 0.171 -4.710 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.996 -0.537 -5.353 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.578 1.404 -4.384 1.00 15.00 N ATOM 0 H ASN A 449 -1.651 -1.533 -4.963 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.983 -2.016 -3.193 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.530 0.205 -3.404 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.126 0.084 -5.105 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.485 1.773 -4.669 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.936 1.987 -3.847 1.00 15.00 H new ATOM 338 N ASN A 450 -5.547 -3.029 -4.645 1.00 15.00 N ATOM 339 CA ASN A 450 -6.266 -4.140 -5.218 1.00 15.00 C ATOM 340 C ASN A 450 -7.470 -3.708 -6.058 1.00 15.00 C ATOM 341 O ASN A 450 -8.175 -4.553 -6.610 1.00 15.00 O ATOM 342 CB ASN A 450 -6.690 -5.070 -4.084 1.00 15.00 C ATOM 343 CG ASN A 450 -7.535 -4.359 -3.020 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.745 -4.220 -3.198 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.945 -3.922 -1.891 1.00 15.00 N ATOM 0 H ASN A 450 -6.024 -2.582 -3.862 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.603 -4.659 -5.910 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.259 -5.903 -4.497 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.802 -5.492 -3.614 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.502 -3.468 -1.167 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.941 -4.045 -1.760 1.00 15.00 H new ATOM 352 N ARG A 451 -7.703 -2.404 -6.175 1.00 15.00 N ATOM 353 CA ARG A 451 -8.763 -1.908 -7.056 1.00 15.00 C ATOM 354 C ARG A 451 -8.200 -1.611 -8.434 1.00 15.00 C ATOM 355 O ARG A 451 -8.932 -1.508 -9.417 1.00 15.00 O ATOM 356 CB ARG A 451 -9.423 -0.630 -6.517 1.00 15.00 C ATOM 357 CG ARG A 451 -8.515 0.591 -6.518 1.00 15.00 C ATOM 358 CD ARG A 451 -9.290 1.868 -6.229 1.00 15.00 C ATOM 359 NE ARG A 451 -8.481 3.069 -6.449 1.00 15.00 N ATOM 360 CZ ARG A 451 -8.797 4.275 -5.971 1.00 15.00 C ATOM 361 NH1 ARG A 451 -9.863 4.428 -5.193 1.00 15.00 N ATOM 362 NH2 ARG A 451 -8.042 5.327 -6.273 1.00 15.00 N ATOM 0 H ARG A 451 -7.183 -1.679 -5.681 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.519 -2.692 -7.107 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.307 -0.411 -7.116 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.765 -0.813 -5.498 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -7.732 0.463 -5.770 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -8.021 0.676 -7.486 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.174 1.906 -6.865 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.641 1.852 -5.197 1.00 15.00 H new ATOM 0 HE ARG A 451 -7.627 2.979 -6.999 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.443 3.623 -4.959 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -10.101 5.351 -4.830 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -7.222 5.212 -6.869 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -8.282 6.249 -5.908 1.00 15.00 H new ATOM 376 N THR A 452 -6.894 -1.432 -8.485 1.00 15.00 N ATOM 377 CA THR A 452 -6.238 -0.954 -9.689 1.00 15.00 C ATOM 378 C THR A 452 -4.826 -1.542 -9.803 1.00 15.00 C ATOM 379 O THR A 452 -4.169 -1.415 -10.832 1.00 15.00 O ATOM 380 CB THR A 452 -6.203 0.587 -9.652 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.535 1.089 -9.493 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.598 1.185 -10.900 1.00 15.00 C ATOM 0 H THR A 452 -6.263 -1.611 -7.704 1.00 15.00 H new ATOM 0 HA THR A 452 -6.793 -1.278 -10.569 1.00 15.00 H new ATOM 0 HB THR A 452 -5.574 0.875 -8.810 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.515 2.068 -9.468 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.599 2.272 -10.820 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.574 0.830 -11.014 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.184 0.885 -11.768 1.00 15.00 H new ATOM 390 N LEU A 453 -4.392 -2.186 -8.718 1.00 15.00 N ATOM 391 CA LEU A 453 -3.123 -2.914 -8.636 1.00 15.00 C ATOM 392 C LEU A 453 -1.904 -2.036 -8.888 1.00 15.00 C ATOM 393 O LEU A 453 -1.496 -1.754 -10.012 1.00 15.00 O ATOM 394 CB LEU A 453 -3.136 -4.255 -9.401 1.00 15.00 C ATOM 395 CG LEU A 453 -3.605 -4.248 -10.862 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.440 -4.011 -11.810 1.00 15.00 C ATOM 397 CD2 LEU A 453 -4.305 -5.555 -11.198 1.00 15.00 C ATOM 0 H LEU A 453 -4.926 -2.217 -7.850 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.015 -3.212 -7.593 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.125 -4.663 -9.377 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.772 -4.947 -8.850 1.00 15.00 H new ATOM 0 HG LEU A 453 -4.312 -3.428 -10.987 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.802 -4.011 -12.838 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.980 -3.048 -11.587 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -1.702 -4.803 -11.685 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -4.632 -5.536 -12.238 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -3.615 -6.386 -11.050 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.170 -5.682 -10.548 1.00 15.00 H new ATOM 409 N TYR A 454 -1.375 -1.578 -7.766 1.00 15.00 N ATOM 410 CA TYR A 454 -0.214 -0.691 -7.709 1.00 15.00 C ATOM 411 C TYR A 454 0.886 -1.401 -6.957 1.00 15.00 C ATOM 412 O TYR A 454 0.594 -2.127 -6.020 1.00 15.00 O ATOM 413 CB TYR A 454 -0.546 0.566 -6.897 1.00 15.00 C ATOM 414 CG TYR A 454 -1.799 1.284 -7.285 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.985 0.757 -6.899 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.801 2.502 -7.950 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.165 1.373 -7.140 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.995 3.149 -8.221 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.184 2.576 -7.806 1.00 15.00 C ATOM 420 OH TYR A 454 -5.383 3.210 -8.037 1.00 15.00 O ATOM 0 H TYR A 454 -1.746 -1.815 -6.846 1.00 15.00 H new ATOM 0 HA TYR A 454 0.076 -0.427 -8.726 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.621 0.286 -5.846 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.289 1.261 -6.983 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.989 -0.190 -6.380 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.867 2.948 -8.258 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.089 0.922 -6.810 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.998 4.090 -8.750 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.222 4.049 -8.518 1.00 15.00 H new ATOM 430 N SER A 455 2.128 -1.177 -7.324 1.00 15.00 N ATOM 431 CA SER A 455 3.231 -1.611 -6.489 1.00 15.00 C ATOM 432 C SER A 455 4.124 -0.432 -6.145 1.00 15.00 C ATOM 433 O SER A 455 4.990 -0.039 -6.927 1.00 15.00 O ATOM 434 CB SER A 455 4.031 -2.737 -7.144 1.00 15.00 C ATOM 435 OG SER A 455 4.201 -2.510 -8.535 1.00 15.00 O ATOM 0 H SER A 455 2.400 -0.702 -8.185 1.00 15.00 H new ATOM 0 HA SER A 455 2.815 -2.014 -5.566 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.007 -2.818 -6.665 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.519 -3.687 -6.989 1.00 15.00 H new ATOM 0 HG SER A 455 4.718 -3.245 -8.926 1.00 15.00 H new ATOM 441 N THR A 456 3.863 0.167 -4.998 1.00 15.00 N ATOM 442 CA THR A 456 4.633 1.307 -4.549 1.00 15.00 C ATOM 443 C THR A 456 5.262 1.026 -3.191 1.00 15.00 C ATOM 444 O THR A 456 4.578 0.683 -2.224 1.00 15.00 O ATOM 445 CB THR A 456 3.776 2.598 -4.493 1.00 15.00 C ATOM 446 OG1 THR A 456 4.515 3.666 -3.877 1.00 15.00 O ATOM 447 CG2 THR A 456 2.469 2.374 -3.742 1.00 15.00 C ATOM 0 H THR A 456 3.121 -0.120 -4.360 1.00 15.00 H new ATOM 0 HA THR A 456 5.426 1.472 -5.278 1.00 15.00 H new ATOM 0 HB THR A 456 3.533 2.872 -5.520 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.276 3.725 -2.929 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.896 3.301 -3.724 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.889 1.599 -4.244 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.685 2.061 -2.720 1.00 15.00 H new ATOM 455 N TRP A 457 6.578 1.144 -3.138 1.00 15.00 N ATOM 456 CA TRP A 457 7.318 0.968 -1.897 1.00 15.00 C ATOM 457 C TRP A 457 7.250 2.247 -1.067 1.00 15.00 C ATOM 458 O TRP A 457 7.684 2.280 0.086 1.00 15.00 O ATOM 459 CB TRP A 457 8.783 0.616 -2.190 1.00 15.00 C ATOM 460 CG TRP A 457 8.957 -0.511 -3.167 1.00 15.00 C ATOM 461 CD1 TRP A 457 8.988 -0.415 -4.529 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.136 -1.899 -2.861 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.165 -1.657 -5.088 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.259 -2.585 -4.085 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.201 -2.629 -1.672 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.445 -3.965 -4.151 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.382 -3.996 -1.738 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.504 -4.653 -2.970 1.00 15.00 C ATOM 0 H TRP A 457 7.161 1.363 -3.946 1.00 15.00 H new ATOM 0 HA TRP A 457 6.867 0.149 -1.336 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.288 1.501 -2.578 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.276 0.352 -1.255 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.888 0.505 -5.086 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.218 -1.856 -6.087 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.111 -2.132 -0.717 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.539 -4.472 -5.100 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.430 -4.569 -0.824 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.647 -5.723 -2.987 1.00 15.00 H new ATOM 479 N GLU A 458 6.710 3.296 -1.676 1.00 15.00 N ATOM 480 CA GLU A 458 6.562 4.580 -1.016 1.00 15.00 C ATOM 481 C GLU A 458 5.152 4.723 -0.454 1.00 15.00 C ATOM 482 O GLU A 458 4.173 4.317 -1.089 1.00 15.00 O ATOM 483 CB GLU A 458 6.862 5.715 -2.000 1.00 15.00 C ATOM 484 CG GLU A 458 6.846 7.098 -1.366 1.00 15.00 C ATOM 485 CD GLU A 458 7.830 7.221 -0.219 1.00 15.00 C ATOM 486 OE1 GLU A 458 7.457 6.899 0.929 1.00 15.00 O ATOM 487 OE2 GLU A 458 8.982 7.638 -0.463 1.00 15.00 O ATOM 0 H GLU A 458 6.365 3.278 -2.636 1.00 15.00 H new ATOM 0 HA GLU A 458 7.272 4.637 -0.191 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.839 5.544 -2.451 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.130 5.687 -2.807 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.081 7.845 -2.124 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.841 7.317 -1.004 1.00 15.00 H new ATOM 494 N LYS A 459 5.068 5.319 0.723 1.00 15.00 N ATOM 495 CA LYS A 459 3.805 5.493 1.427 1.00 15.00 C ATOM 496 C LYS A 459 2.960 6.569 0.745 1.00 15.00 C ATOM 497 O LYS A 459 3.379 7.727 0.636 1.00 15.00 O ATOM 498 CB LYS A 459 4.099 5.883 2.872 1.00 15.00 C ATOM 499 CG LYS A 459 2.957 5.659 3.844 1.00 15.00 C ATOM 500 CD LYS A 459 3.354 6.126 5.235 1.00 15.00 C ATOM 501 CE LYS A 459 2.587 5.397 6.322 1.00 15.00 C ATOM 502 NZ LYS A 459 2.689 6.094 7.630 1.00 15.00 N ATOM 0 H LYS A 459 5.874 5.697 1.220 1.00 15.00 H new ATOM 0 HA LYS A 459 3.242 4.560 1.407 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.965 5.317 3.216 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.377 6.937 2.898 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.073 6.201 3.509 1.00 15.00 H new ATOM 0 HG3 LYS A 459 2.693 4.602 3.869 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.423 5.969 5.378 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.175 7.198 5.322 1.00 15.00 H new ATOM 0 HE2 LYS A 459 1.539 5.315 6.035 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.971 4.382 6.420 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 2.152 5.566 8.347 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.687 6.150 7.916 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.299 7.054 7.543 1.00 15.00 H new ATOM 516 N PRO A 460 1.758 6.198 0.282 1.00 15.00 N ATOM 517 CA PRO A 460 0.869 7.108 -0.437 1.00 15.00 C ATOM 518 C PRO A 460 0.217 8.127 0.494 1.00 15.00 C ATOM 519 O PRO A 460 0.232 7.963 1.715 1.00 15.00 O ATOM 520 CB PRO A 460 -0.175 6.173 -1.046 1.00 15.00 C ATOM 521 CG PRO A 460 -0.218 5.002 -0.132 1.00 15.00 C ATOM 522 CD PRO A 460 1.167 4.860 0.445 1.00 15.00 C ATOM 0 HA PRO A 460 1.398 7.706 -1.179 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.149 6.658 -1.113 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.103 5.875 -2.057 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.954 5.153 0.658 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.509 4.100 -0.670 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.134 4.563 1.493 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.744 4.101 -0.084 1.00 15.00 H new