USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 449 ASN : amide:sc= -4.25! K(o=-3.7!,f=0.47) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0.577 USER MOD Set 2.1: A 447 TYR OH : rot 180:sc= 0.468 USER MOD Set 2.2: A 459 LYS NZ :NH3+ -163:sc= 1.18 (180deg=-0.173) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 438 TYR OH : rot 180:sc= -0.135 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 150:sc= 1.12 (180deg=1.09) 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=-0.00902 X(o=-0.009,f=-0.041) USER MOD Single : A 455 SER OG : rot 46:sc= 0.141 USER MOD Single : A 456 THR OG1 : rot 42:sc= 1.11 USER MOD Single : A 461 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -4.497 1.047 -1.571 1.00 15.00 N ATOM 54 CA TRP A 435 -3.190 0.759 -1.024 1.00 15.00 C ATOM 55 C TRP A 435 -3.321 0.654 0.488 1.00 15.00 C ATOM 56 O TRP A 435 -3.337 1.665 1.190 1.00 15.00 O ATOM 57 CB TRP A 435 -2.188 1.854 -1.407 1.00 15.00 C ATOM 58 CG TRP A 435 -2.234 2.219 -2.865 1.00 15.00 C ATOM 59 CD1 TRP A 435 -3.095 3.097 -3.461 1.00 15.00 C ATOM 60 CD2 TRP A 435 -1.387 1.721 -3.913 1.00 15.00 C ATOM 61 NE1 TRP A 435 -2.835 3.176 -4.804 1.00 15.00 N ATOM 62 CE2 TRP A 435 -1.794 2.342 -5.107 1.00 15.00 C ATOM 63 CE3 TRP A 435 -0.325 0.813 -3.959 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -1.182 2.083 -6.327 1.00 15.00 C ATOM 65 CZ3 TRP A 435 0.281 0.557 -5.179 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.150 1.191 -6.346 1.00 15.00 C ATOM 0 HA TRP A 435 -2.816 -0.180 -1.431 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.387 2.744 -0.810 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.182 1.520 -1.155 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.869 3.649 -2.948 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.337 3.762 -5.471 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.017 0.320 -3.061 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -1.513 2.572 -7.231 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.100 -0.145 -5.228 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.343 0.971 -7.281 1.00 15.00 H new ATOM 77 N THR A 436 -3.472 -0.563 0.979 1.00 15.00 N ATOM 78 CA THR A 436 -3.782 -0.776 2.383 1.00 15.00 C ATOM 79 C THR A 436 -2.506 -0.905 3.201 1.00 15.00 C ATOM 80 O THR A 436 -1.682 -1.785 2.951 1.00 15.00 O ATOM 81 CB THR A 436 -4.635 -2.045 2.570 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.492 -2.228 1.432 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.480 -1.940 3.828 1.00 15.00 C ATOM 0 H THR A 436 -3.385 -1.417 0.429 1.00 15.00 H new ATOM 0 HA THR A 436 -4.347 0.088 2.731 1.00 15.00 H new ATOM 0 HB THR A 436 -3.966 -2.900 2.666 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.031 -3.037 1.555 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.076 -2.846 3.943 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.829 -1.821 4.694 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.142 -1.078 3.751 1.00 15.00 H new ATOM 91 N GLU A 437 -2.348 -0.029 4.180 1.00 15.00 N ATOM 92 CA GLU A 437 -1.127 0.018 4.963 1.00 15.00 C ATOM 93 C GLU A 437 -1.214 -0.890 6.170 1.00 15.00 C ATOM 94 O GLU A 437 -2.109 -0.755 7.007 1.00 15.00 O ATOM 95 CB GLU A 437 -0.829 1.436 5.438 1.00 15.00 C ATOM 96 CG GLU A 437 -1.571 2.515 4.676 1.00 15.00 C ATOM 97 CD GLU A 437 -2.933 2.812 5.263 1.00 15.00 C ATOM 98 OE1 GLU A 437 -3.899 2.089 4.940 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 -3.041 3.767 6.058 1.00 15.00 O ATOM 0 H GLU A 437 -3.051 0.659 4.450 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.322 -0.322 4.311 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.083 1.514 6.495 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.242 1.618 5.353 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.975 3.427 4.673 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.687 2.206 3.637 1.00 15.00 H new ATOM 106 N TYR A 438 -0.275 -1.805 6.256 1.00 15.00 N ATOM 107 CA TYR A 438 -0.159 -2.674 7.408 1.00 15.00 C ATOM 108 C TYR A 438 1.232 -2.542 8.000 1.00 15.00 C ATOM 109 O TYR A 438 2.228 -2.761 7.312 1.00 15.00 O ATOM 110 CB TYR A 438 -0.424 -4.130 7.026 1.00 15.00 C ATOM 111 CG TYR A 438 -1.788 -4.380 6.430 1.00 15.00 C ATOM 112 CD1 TYR A 438 -2.937 -4.195 7.182 1.00 15.00 C ATOM 113 CD2 TYR A 438 -1.924 -4.806 5.114 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.186 -4.425 6.643 1.00 15.00 C ATOM 115 CE2 TYR A 438 -3.170 -5.039 4.567 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.299 -4.848 5.337 1.00 15.00 C ATOM 117 OH TYR A 438 -5.544 -5.076 4.801 1.00 15.00 O ATOM 0 H TYR A 438 0.427 -1.968 5.534 1.00 15.00 H new ATOM 0 HA TYR A 438 -0.905 -2.376 8.145 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.335 -4.449 6.312 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.309 -4.752 7.913 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.853 -3.865 8.207 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.041 -4.957 4.510 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.071 -4.274 7.243 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.261 -5.369 3.543 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.451 -5.368 3.870 1.00 15.00 H new ATOM 127 N LYS A 439 1.309 -2.167 9.261 1.00 15.00 N ATOM 128 CA LYS A 439 2.595 -2.020 9.911 1.00 15.00 C ATOM 129 C LYS A 439 2.823 -3.135 10.917 1.00 15.00 C ATOM 130 O LYS A 439 2.083 -3.288 11.889 1.00 15.00 O ATOM 131 CB LYS A 439 2.740 -0.632 10.548 1.00 15.00 C ATOM 132 CG LYS A 439 1.691 -0.288 11.596 1.00 15.00 C ATOM 133 CD LYS A 439 1.863 1.140 12.101 1.00 15.00 C ATOM 134 CE LYS A 439 3.211 1.342 12.779 1.00 15.00 C ATOM 135 NZ LYS A 439 3.273 0.685 14.110 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.504 -1.960 9.852 1.00 15.00 H new ATOM 0 HA LYS A 439 3.372 -2.104 9.151 1.00 15.00 H new ATOM 0 HB2 LYS A 439 3.726 -0.562 11.007 1.00 15.00 H new ATOM 0 HB3 LYS A 439 2.702 0.118 9.758 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.695 -0.408 11.170 1.00 15.00 H new ATOM 0 HG3 LYS A 439 1.767 -0.984 12.432 1.00 15.00 H new ATOM 0 HD2 LYS A 439 1.768 1.834 11.266 1.00 15.00 H new ATOM 0 HD3 LYS A 439 1.064 1.376 12.804 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.000 0.943 12.142 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.402 2.409 12.893 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 4.208 0.849 14.535 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.538 1.083 14.728 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 3.117 -0.337 14.000 1.00 15.00 H new ATOM 149 N THR A 440 3.848 -3.926 10.655 1.00 15.00 N ATOM 150 CA THR A 440 4.177 -5.056 11.496 1.00 15.00 C ATOM 151 C THR A 440 5.142 -4.636 12.596 1.00 15.00 C ATOM 152 O THR A 440 5.956 -3.724 12.404 1.00 15.00 O ATOM 153 CB THR A 440 4.784 -6.215 10.666 1.00 15.00 C ATOM 154 OG1 THR A 440 5.185 -7.289 11.526 1.00 15.00 O ATOM 155 CG2 THR A 440 5.980 -5.740 9.848 1.00 15.00 C ATOM 0 H THR A 440 4.471 -3.802 9.857 1.00 15.00 H new ATOM 0 HA THR A 440 3.254 -5.413 11.952 1.00 15.00 H new ATOM 0 HB THR A 440 4.015 -6.570 9.980 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.565 -8.015 10.988 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.385 -6.575 9.276 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.664 -4.952 9.165 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.748 -5.353 10.518 1.00 15.00 H new ATOM 163 N ALA A 441 5.043 -5.313 13.739 1.00 15.00 N ATOM 164 CA ALA A 441 5.869 -5.023 14.908 1.00 15.00 C ATOM 165 C ALA A 441 7.347 -5.269 14.620 1.00 15.00 C ATOM 166 O ALA A 441 8.210 -4.964 15.439 1.00 15.00 O ATOM 167 CB ALA A 441 5.413 -5.862 16.093 1.00 15.00 C ATOM 0 H ALA A 441 4.386 -6.080 13.880 1.00 15.00 H new ATOM 0 HA ALA A 441 5.749 -3.967 15.152 1.00 15.00 H new ATOM 0 HB1 ALA A 441 6.036 -5.638 16.959 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.373 -5.630 16.324 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.503 -6.920 15.846 1.00 15.00 H new ATOM 173 N ASP A 442 7.628 -5.833 13.451 1.00 15.00 N ATOM 174 CA ASP A 442 8.998 -5.985 12.981 1.00 15.00 C ATOM 175 C ASP A 442 9.588 -4.619 12.627 1.00 15.00 C ATOM 176 O ASP A 442 10.803 -4.460 12.486 1.00 15.00 O ATOM 177 CB ASP A 442 9.036 -6.919 11.766 1.00 15.00 C ATOM 178 CG ASP A 442 10.428 -7.088 11.189 1.00 15.00 C ATOM 179 OD1 ASP A 442 11.230 -7.853 11.769 1.00 15.00 O ATOM 180 OD2 ASP A 442 10.716 -6.479 10.143 1.00 15.00 O1- ATOM 0 H ASP A 442 6.921 -6.194 12.810 1.00 15.00 H new ATOM 0 HA ASP A 442 9.599 -6.425 13.776 1.00 15.00 H new ATOM 0 HB2 ASP A 442 8.647 -7.896 12.054 1.00 15.00 H new ATOM 0 HB3 ASP A 442 8.374 -6.528 10.994 1.00 15.00 H new ATOM 185 N GLY A 443 8.714 -3.623 12.523 1.00 15.00 N ATOM 186 CA GLY A 443 9.138 -2.282 12.186 1.00 15.00 C ATOM 187 C GLY A 443 9.126 -2.042 10.695 1.00 15.00 C ATOM 188 O GLY A 443 9.964 -1.307 10.167 1.00 15.00 O ATOM 0 H GLY A 443 7.710 -3.726 12.668 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.482 -1.561 12.674 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.143 -2.112 12.572 1.00 15.00 H new ATOM 192 N LYS A 444 8.164 -2.651 10.013 1.00 15.00 N ATOM 193 CA LYS A 444 8.037 -2.488 8.569 1.00 15.00 C ATOM 194 C LYS A 444 6.596 -2.172 8.183 1.00 15.00 C ATOM 195 O LYS A 444 5.668 -2.875 8.587 1.00 15.00 O ATOM 196 CB LYS A 444 8.504 -3.747 7.823 1.00 15.00 C ATOM 197 CG LYS A 444 9.995 -4.038 7.945 1.00 15.00 C ATOM 198 CD LYS A 444 10.499 -4.865 6.767 1.00 15.00 C ATOM 199 CE LYS A 444 9.836 -6.236 6.693 1.00 15.00 C ATOM 200 NZ LYS A 444 10.399 -7.185 7.687 1.00 15.00 N1+ ATOM 0 H LYS A 444 7.462 -3.260 10.434 1.00 15.00 H new ATOM 0 HA LYS A 444 8.675 -1.653 8.280 1.00 15.00 H new ATOM 0 HB2 LYS A 444 7.947 -4.605 8.200 1.00 15.00 H new ATOM 0 HB3 LYS A 444 8.252 -3.643 6.768 1.00 15.00 H new ATOM 0 HG2 LYS A 444 10.547 -3.100 7.995 1.00 15.00 H new ATOM 0 HG3 LYS A 444 10.188 -4.572 8.875 1.00 15.00 H new ATOM 0 HD2 LYS A 444 10.312 -4.323 5.840 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.579 -4.991 6.850 1.00 15.00 H new ATOM 0 HE2 LYS A 444 8.764 -6.129 6.861 1.00 15.00 H new ATOM 0 HE3 LYS A 444 9.962 -6.645 5.691 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 9.666 -7.866 7.971 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 11.201 -7.695 7.264 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.725 -6.659 8.523 1.00 15.00 H new ATOM 214 N THR A 445 6.418 -1.122 7.393 1.00 15.00 N ATOM 215 CA THR A 445 5.100 -0.744 6.911 1.00 15.00 C ATOM 216 C THR A 445 4.916 -1.197 5.471 1.00 15.00 C ATOM 217 O THR A 445 5.488 -0.612 4.552 1.00 15.00 O ATOM 218 CB THR A 445 4.889 0.777 6.989 1.00 15.00 C ATOM 219 OG1 THR A 445 5.535 1.300 8.162 1.00 15.00 O ATOM 220 CG2 THR A 445 3.405 1.107 7.043 1.00 15.00 C ATOM 0 H THR A 445 7.173 -0.516 7.072 1.00 15.00 H new ATOM 0 HA THR A 445 4.365 -1.233 7.551 1.00 15.00 H new ATOM 0 HB THR A 445 5.322 1.232 6.098 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.399 2.270 8.206 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.274 2.188 7.098 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.915 0.727 6.146 1.00 15.00 H new ATOM 0 HG23 THR A 445 2.961 0.643 7.923 1.00 15.00 H new ATOM 228 N TYR A 446 4.132 -2.245 5.274 1.00 15.00 N ATOM 229 CA TYR A 446 3.910 -2.776 3.941 1.00 15.00 C ATOM 230 C TYR A 446 2.513 -2.427 3.447 1.00 15.00 C ATOM 231 O TYR A 446 1.510 -2.727 4.095 1.00 15.00 O ATOM 232 CB TYR A 446 4.156 -4.296 3.889 1.00 15.00 C ATOM 233 CG TYR A 446 3.319 -5.124 4.845 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.682 -5.265 6.179 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.173 -5.776 4.406 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.924 -6.025 7.049 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.410 -6.538 5.269 1.00 15.00 C ATOM 238 CZ TYR A 446 1.789 -6.659 6.590 1.00 15.00 C ATOM 239 OH TYR A 446 1.027 -7.412 7.455 1.00 15.00 O ATOM 0 H TYR A 446 3.641 -2.742 6.017 1.00 15.00 H new ATOM 0 HA TYR A 446 4.633 -2.308 3.272 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.967 -4.643 2.873 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.209 -4.484 4.099 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.572 -4.772 6.542 1.00 15.00 H new ATOM 0 HD2 TYR A 446 1.874 -5.685 3.372 1.00 15.00 H new ATOM 0 HE1 TYR A 446 3.219 -6.122 8.083 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.521 -7.037 4.912 1.00 15.00 H new ATOM 0 HH TYR A 446 0.262 -7.790 6.973 1.00 15.00 H new ATOM 249 N TYR A 447 2.469 -1.765 2.307 1.00 15.00 N ATOM 250 CA TYR A 447 1.221 -1.424 1.649 1.00 15.00 C ATOM 251 C TYR A 447 0.834 -2.542 0.698 1.00 15.00 C ATOM 252 O TYR A 447 1.556 -2.835 -0.253 1.00 15.00 O ATOM 253 CB TYR A 447 1.364 -0.110 0.871 1.00 15.00 C ATOM 254 CG TYR A 447 1.475 1.127 1.741 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.512 1.278 2.658 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.536 2.144 1.641 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.607 2.408 3.447 1.00 15.00 C ATOM 258 CE2 TYR A 447 0.625 3.277 2.426 1.00 15.00 C ATOM 259 CZ TYR A 447 1.660 3.403 3.327 1.00 15.00 C ATOM 260 OH TYR A 447 1.742 4.529 4.116 1.00 15.00 O ATOM 0 H TYR A 447 3.300 -1.447 1.809 1.00 15.00 H new ATOM 0 HA TYR A 447 0.446 -1.297 2.405 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.248 -0.173 0.236 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.504 0.002 0.210 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.254 0.499 2.754 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.278 2.048 0.938 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.418 2.511 4.153 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -0.113 4.060 2.334 1.00 15.00 H new ATOM 0 HH TYR A 447 0.998 5.131 3.905 1.00 15.00 H new ATOM 270 N TYR A 448 -0.293 -3.173 0.960 1.00 15.00 N ATOM 271 CA TYR A 448 -0.755 -4.262 0.124 1.00 15.00 C ATOM 272 C TYR A 448 -1.630 -3.718 -0.996 1.00 15.00 C ATOM 273 O TYR A 448 -2.676 -3.118 -0.747 1.00 15.00 O ATOM 274 CB TYR A 448 -1.531 -5.286 0.957 1.00 15.00 C ATOM 275 CG TYR A 448 -2.161 -6.384 0.130 1.00 15.00 C ATOM 276 CD1 TYR A 448 -1.378 -7.332 -0.516 1.00 15.00 C ATOM 277 CD2 TYR A 448 -3.541 -6.467 -0.005 1.00 15.00 C ATOM 278 CE1 TYR A 448 -1.951 -8.332 -1.277 1.00 15.00 C ATOM 279 CE2 TYR A 448 -4.122 -7.465 -0.762 1.00 15.00 C ATOM 280 CZ TYR A 448 -3.325 -8.393 -1.397 1.00 15.00 C ATOM 281 OH TYR A 448 -3.901 -9.391 -2.153 1.00 15.00 O ATOM 0 H TYR A 448 -0.905 -2.950 1.745 1.00 15.00 H new ATOM 0 HA TYR A 448 0.110 -4.761 -0.313 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.857 -5.734 1.688 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.311 -4.771 1.517 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.303 -7.286 -0.422 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -4.169 -5.740 0.489 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -1.329 -9.061 -1.775 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -5.197 -7.518 -0.856 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.876 -9.294 -2.135 1.00 15.00 H new ATOM 291 N ASN A 449 -1.187 -3.910 -2.226 1.00 15.00 N ATOM 292 CA ASN A 449 -1.944 -3.459 -3.380 1.00 15.00 C ATOM 293 C ASN A 449 -2.225 -4.616 -4.325 1.00 15.00 C ATOM 294 O ASN A 449 -1.321 -5.371 -4.700 1.00 15.00 O ATOM 295 CB ASN A 449 -1.208 -2.331 -4.106 1.00 15.00 C ATOM 296 CG ASN A 449 0.120 -2.750 -4.717 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.145 -2.780 -4.048 1.00 15.00 O ATOM 298 ND2 ASN A 449 0.111 -3.028 -6.010 1.00 15.00 N ATOM 0 H ASN A 449 -0.307 -4.375 -2.451 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.899 -3.068 -3.028 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.851 -1.940 -4.894 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -1.032 -1.516 -3.404 1.00 15.00 H new ATOM 0 HD21 ASN A 449 0.979 -3.278 -6.484 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.764 -2.992 -6.533 1.00 15.00 H new ATOM 305 N ASN A 450 -3.481 -4.740 -4.723 1.00 15.00 N ATOM 306 CA ASN A 450 -3.905 -5.820 -5.603 1.00 15.00 C ATOM 307 C ASN A 450 -3.433 -5.575 -7.032 1.00 15.00 C ATOM 308 O ASN A 450 -3.561 -6.445 -7.889 1.00 15.00 O ATOM 309 CB ASN A 450 -5.430 -5.976 -5.567 1.00 15.00 C ATOM 310 CG ASN A 450 -6.153 -4.843 -6.267 1.00 15.00 C ATOM 311 OD1 ASN A 450 -6.397 -3.792 -5.679 1.00 15.00 O ATOM 312 ND2 ASN A 450 -6.516 -5.058 -7.521 1.00 15.00 N ATOM 0 H ASN A 450 -4.229 -4.103 -4.449 1.00 15.00 H new ATOM 0 HA ASN A 450 -3.450 -6.744 -5.246 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -5.705 -6.921 -6.036 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.761 -6.026 -4.530 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.019 -4.336 -8.037 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.293 -5.946 -7.971 1.00 15.00 H new ATOM 319 N ARG A 451 -2.894 -4.384 -7.291 1.00 15.00 N ATOM 320 CA ARG A 451 -2.344 -4.072 -8.607 1.00 15.00 C ATOM 321 C ARG A 451 -1.212 -5.024 -8.961 1.00 15.00 C ATOM 322 O ARG A 451 -1.133 -5.527 -10.081 1.00 15.00 O ATOM 323 CB ARG A 451 -1.842 -2.629 -8.685 1.00 15.00 C ATOM 324 CG ARG A 451 -2.951 -1.604 -8.835 1.00 15.00 C ATOM 325 CD ARG A 451 -2.394 -0.214 -9.086 1.00 15.00 C ATOM 326 NE ARG A 451 -1.491 -0.193 -10.235 1.00 15.00 N ATOM 327 CZ ARG A 451 -1.104 0.910 -10.869 1.00 15.00 C ATOM 328 NH1 ARG A 451 -1.593 2.095 -10.524 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -0.245 0.818 -11.872 1.00 15.00 N ATOM 0 H ARG A 451 -2.827 -3.626 -6.612 1.00 15.00 H new ATOM 0 HA ARG A 451 -3.154 -4.193 -9.326 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -1.270 -2.403 -7.785 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -1.158 -2.537 -9.528 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -3.603 -1.890 -9.660 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -3.563 -1.594 -7.933 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -3.215 0.482 -9.256 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -1.862 0.131 -8.199 1.00 15.00 H new ATOM 0 HE ARG A 451 -1.133 -1.086 -10.574 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -2.272 2.165 -9.766 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.290 2.935 -11.017 1.00 15.00 H new ATOM 0 HH21 ARG A 451 0.115 -0.094 -12.153 1.00 15.00 H new ATOM 0 HH22 ARG A 451 0.057 1.659 -12.364 1.00 15.00 H new ATOM 343 N THR A 452 -0.327 -5.252 -8.006 1.00 15.00 N ATOM 344 CA THR A 452 0.811 -6.126 -8.224 1.00 15.00 C ATOM 345 C THR A 452 0.678 -7.424 -7.424 1.00 15.00 C ATOM 346 O THR A 452 1.487 -8.336 -7.586 1.00 15.00 O ATOM 347 CB THR A 452 2.113 -5.412 -7.810 1.00 15.00 C ATOM 348 OG1 THR A 452 1.974 -3.996 -8.012 1.00 15.00 O ATOM 349 CG2 THR A 452 3.296 -5.923 -8.621 1.00 15.00 C ATOM 0 H THR A 452 -0.375 -4.844 -7.072 1.00 15.00 H new ATOM 0 HA THR A 452 0.841 -6.371 -9.286 1.00 15.00 H new ATOM 0 HB THR A 452 2.297 -5.621 -6.756 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.802 -3.545 -7.746 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.202 -5.403 -8.310 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.416 -6.993 -8.454 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.118 -5.738 -9.680 1.00 15.00 H new ATOM 357 N LEU A 453 -0.359 -7.505 -6.576 1.00 15.00 N ATOM 358 CA LEU A 453 -0.486 -8.589 -5.593 1.00 15.00 C ATOM 359 C LEU A 453 0.738 -8.593 -4.683 1.00 15.00 C ATOM 360 O LEU A 453 1.111 -9.618 -4.112 1.00 15.00 O ATOM 361 CB LEU A 453 -0.650 -9.958 -6.279 1.00 15.00 C ATOM 362 CG LEU A 453 -2.041 -10.255 -6.857 1.00 15.00 C ATOM 363 CD1 LEU A 453 -3.117 -10.019 -5.811 1.00 15.00 C ATOM 364 CD2 LEU A 453 -2.306 -9.423 -8.102 1.00 15.00 C ATOM 0 H LEU A 453 -1.123 -6.830 -6.553 1.00 15.00 H new ATOM 0 HA LEU A 453 -1.383 -8.413 -4.999 1.00 15.00 H new ATOM 0 HB2 LEU A 453 0.080 -10.029 -7.085 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -0.404 -10.737 -5.557 1.00 15.00 H new ATOM 0 HG LEU A 453 -2.068 -11.306 -7.146 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -4.095 -10.235 -6.240 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -2.943 -10.673 -4.956 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -3.085 -8.979 -5.485 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -3.298 -9.654 -8.490 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -2.253 -8.364 -7.850 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -1.557 -9.654 -8.860 1.00 15.00 H new ATOM 376 N GLU A 454 1.312 -7.413 -4.498 1.00 15.00 N ATOM 377 CA GLU A 454 2.577 -7.281 -3.807 1.00 15.00 C ATOM 378 C GLU A 454 2.486 -6.205 -2.737 1.00 15.00 C ATOM 379 O GLU A 454 1.715 -5.255 -2.865 1.00 15.00 O ATOM 380 CB GLU A 454 3.687 -6.940 -4.808 1.00 15.00 C ATOM 381 CG GLU A 454 5.080 -7.030 -4.212 1.00 15.00 C ATOM 382 CD GLU A 454 5.341 -8.377 -3.575 1.00 15.00 C ATOM 383 OE1 GLU A 454 4.951 -8.567 -2.402 1.00 15.00 O ATOM 384 OE2 GLU A 454 5.916 -9.259 -4.248 1.00 15.00 O1- ATOM 0 H GLU A 454 0.915 -6.531 -4.821 1.00 15.00 H new ATOM 0 HA GLU A 454 2.814 -8.229 -3.325 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.619 -7.617 -5.660 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.526 -5.931 -5.189 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.820 -6.849 -4.992 1.00 15.00 H new ATOM 0 HG3 GLU A 454 5.206 -6.246 -3.465 1.00 15.00 H new ATOM 391 N SER A 455 3.262 -6.370 -1.682 1.00 15.00 N ATOM 392 CA SER A 455 3.325 -5.385 -0.622 1.00 15.00 C ATOM 393 C SER A 455 4.501 -4.434 -0.844 1.00 15.00 C ATOM 394 O SER A 455 5.663 -4.848 -0.801 1.00 15.00 O ATOM 395 CB SER A 455 3.447 -6.090 0.730 1.00 15.00 C ATOM 396 OG SER A 455 4.449 -7.095 0.691 1.00 15.00 O ATOM 0 H SER A 455 3.861 -7.183 -1.537 1.00 15.00 H new ATOM 0 HA SER A 455 2.409 -4.795 -0.630 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.688 -5.361 1.504 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.490 -6.536 0.999 1.00 15.00 H new ATOM 0 HG SER A 455 5.250 -6.741 0.251 1.00 15.00 H new ATOM 402 N THR A 456 4.199 -3.170 -1.109 1.00 15.00 N ATOM 403 CA THR A 456 5.230 -2.161 -1.302 1.00 15.00 C ATOM 404 C THR A 456 5.452 -1.368 -0.015 1.00 15.00 C ATOM 405 O THR A 456 4.509 -0.901 0.613 1.00 15.00 O ATOM 406 CB THR A 456 4.888 -1.204 -2.476 1.00 15.00 C ATOM 407 OG1 THR A 456 5.815 -0.110 -2.516 1.00 15.00 O ATOM 408 CG2 THR A 456 3.462 -0.667 -2.372 1.00 15.00 C ATOM 0 H THR A 456 3.245 -2.819 -1.195 1.00 15.00 H new ATOM 0 HA THR A 456 6.152 -2.682 -1.560 1.00 15.00 H new ATOM 0 HB THR A 456 4.966 -1.780 -3.398 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.721 -0.443 -2.348 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.262 -0.001 -3.212 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.758 -1.499 -2.392 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.348 -0.117 -1.438 1.00 15.00 H new ATOM 416 N PHE A 457 6.708 -1.243 0.387 1.00 15.00 N ATOM 417 CA PHE A 457 7.054 -0.503 1.597 1.00 15.00 C ATOM 418 C PHE A 457 7.213 0.982 1.283 1.00 15.00 C ATOM 419 O PHE A 457 7.611 1.774 2.139 1.00 15.00 O ATOM 420 CB PHE A 457 8.348 -1.051 2.213 1.00 15.00 C ATOM 421 CG PHE A 457 8.260 -2.483 2.668 1.00 15.00 C ATOM 422 CD1 PHE A 457 7.775 -2.800 3.929 1.00 15.00 C ATOM 423 CD2 PHE A 457 8.675 -3.513 1.836 1.00 15.00 C ATOM 424 CE1 PHE A 457 7.706 -4.115 4.351 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.607 -4.830 2.251 1.00 15.00 C ATOM 426 CZ PHE A 457 8.121 -5.131 3.511 1.00 15.00 C ATOM 0 H PHE A 457 7.506 -1.644 -0.105 1.00 15.00 H new ATOM 0 HA PHE A 457 6.245 -0.627 2.317 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.151 -0.964 1.481 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.624 -0.428 3.064 1.00 15.00 H new ATOM 0 HD1 PHE A 457 7.447 -2.010 4.589 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.056 -3.283 0.852 1.00 15.00 H new ATOM 0 HE1 PHE A 457 7.328 -4.348 5.336 1.00 15.00 H new ATOM 0 HE2 PHE A 457 8.933 -5.622 1.593 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.066 -6.159 3.838 1.00 15.00 H new ATOM 436 N GLU A 458 6.890 1.353 0.052 1.00 15.00 N ATOM 437 CA GLU A 458 7.017 2.728 -0.395 1.00 15.00 C ATOM 438 C GLU A 458 5.645 3.385 -0.483 1.00 15.00 C ATOM 439 O GLU A 458 4.748 2.869 -1.150 1.00 15.00 O ATOM 440 CB GLU A 458 7.712 2.776 -1.759 1.00 15.00 C ATOM 441 CG GLU A 458 9.081 2.113 -1.768 1.00 15.00 C ATOM 442 CD GLU A 458 9.119 0.840 -2.595 1.00 15.00 C ATOM 443 OE1 GLU A 458 8.566 -0.190 -2.147 1.00 15.00 O ATOM 444 OE2 GLU A 458 9.722 0.860 -3.687 1.00 15.00 O1- ATOM 0 H GLU A 458 6.535 0.713 -0.658 1.00 15.00 H new ATOM 0 HA GLU A 458 7.621 3.276 0.329 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.077 2.289 -2.499 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.819 3.816 -2.067 1.00 15.00 H new ATOM 0 HG2 GLU A 458 9.816 2.816 -2.159 1.00 15.00 H new ATOM 0 HG3 GLU A 458 9.374 1.883 -0.744 1.00 15.00 H new ATOM 451 N LYS A 459 5.487 4.518 0.197 1.00 15.00 N ATOM 452 CA LYS A 459 4.229 5.260 0.184 1.00 15.00 C ATOM 453 C LYS A 459 3.860 5.710 -1.229 1.00 15.00 C ATOM 454 O LYS A 459 4.582 6.492 -1.856 1.00 15.00 O ATOM 455 CB LYS A 459 4.314 6.476 1.111 1.00 15.00 C ATOM 456 CG LYS A 459 4.290 6.125 2.588 1.00 15.00 C ATOM 457 CD LYS A 459 4.502 7.357 3.452 1.00 15.00 C ATOM 458 CE LYS A 459 4.321 7.045 4.929 1.00 15.00 C ATOM 459 NZ LYS A 459 2.913 6.686 5.254 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.218 4.944 0.766 1.00 15.00 H new ATOM 0 HA LYS A 459 3.448 4.589 0.543 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.230 7.024 0.892 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.482 7.146 0.893 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.335 5.662 2.839 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.066 5.390 2.802 1.00 15.00 H new ATOM 0 HD2 LYS A 459 5.504 7.752 3.283 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.799 8.135 3.155 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.979 6.222 5.209 1.00 15.00 H new ATOM 0 HE3 LYS A 459 4.621 7.909 5.522 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 2.763 6.762 6.280 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.267 7.335 4.761 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.724 5.710 4.948 1.00 15.00 H new ATOM 473 N PRO A 460 2.731 5.203 -1.750 1.00 15.00 N ATOM 474 CA PRO A 460 2.219 5.575 -3.059 1.00 15.00 C ATOM 475 C PRO A 460 1.285 6.784 -2.988 1.00 15.00 C ATOM 476 O PRO A 460 0.409 6.860 -2.125 1.00 15.00 O ATOM 477 CB PRO A 460 1.458 4.322 -3.488 1.00 15.00 C ATOM 478 CG PRO A 460 1.009 3.671 -2.218 1.00 15.00 C ATOM 479 CD PRO A 460 1.872 4.205 -1.097 1.00 15.00 C ATOM 0 HA PRO A 460 3.006 5.872 -3.752 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.607 4.577 -4.120 1.00 15.00 H new ATOM 0 HB3 PRO A 460 2.096 3.654 -4.067 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.042 3.888 -2.028 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.103 2.587 -2.290 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.268 4.654 -0.308 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.461 3.413 -0.636 1.00 15.00 H new ATOM 487 N GLN A 461 1.459 7.719 -3.911 1.00 15.00 N ATOM 488 CA GLN A 461 0.684 8.955 -3.894 1.00 15.00 C ATOM 489 C GLN A 461 -0.662 8.788 -4.603 1.00 15.00 C ATOM 490 O GLN A 461 -1.417 9.749 -4.746 1.00 15.00 O ATOM 491 CB GLN A 461 1.469 10.084 -4.556 1.00 15.00 C ATOM 492 CG GLN A 461 1.676 9.889 -6.048 1.00 15.00 C ATOM 493 CD GLN A 461 2.136 11.158 -6.733 1.00 15.00 C ATOM 494 OE1 GLN A 461 3.334 11.412 -6.860 1.00 15.00 O ATOM 495 NE2 GLN A 461 1.185 11.970 -7.165 1.00 15.00 N ATOM 0 H GLN A 461 2.127 7.648 -4.679 1.00 15.00 H new ATOM 0 HA GLN A 461 0.493 9.204 -2.850 1.00 15.00 H new ATOM 0 HB2 GLN A 461 0.945 11.025 -4.391 1.00 15.00 H new ATOM 0 HB3 GLN A 461 2.441 10.172 -4.071 1.00 15.00 H new ATOM 0 HG2 GLN A 461 2.413 9.103 -6.211 1.00 15.00 H new ATOM 0 HG3 GLN A 461 0.744 9.551 -6.501 1.00 15.00 H new ATOM 0 HE21 GLN A 461 0.204 11.720 -7.039 1.00 15.00 H new ATOM 0 HE22 GLN A 461 1.433 12.846 -7.624 1.00 15.00 H new ATOM 504 N GLU A 462 -0.961 7.577 -5.053 1.00 15.00 N ATOM 505 CA GLU A 462 -2.219 7.325 -5.749 1.00 15.00 C ATOM 506 C GLU A 462 -3.392 7.442 -4.788 1.00 15.00 C ATOM 507 O GLU A 462 -4.442 7.980 -5.138 1.00 15.00 O ATOM 508 CB GLU A 462 -2.226 5.944 -6.403 1.00 15.00 C ATOM 509 CG GLU A 462 -1.088 5.724 -7.378 1.00 15.00 C ATOM 510 CD GLU A 462 -1.053 6.764 -8.483 1.00 15.00 C ATOM 511 OE1 GLU A 462 -1.819 6.626 -9.457 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 -0.255 7.721 -8.383 1.00 15.00 O ATOM 0 H GLU A 462 -0.358 6.761 -4.951 1.00 15.00 H new ATOM 0 HA GLU A 462 -2.318 8.077 -6.532 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -2.177 5.183 -5.624 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -3.172 5.805 -6.926 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -0.142 5.744 -6.836 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -1.181 4.732 -7.821 1.00 15.00 H new