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 130:sc= 2.4 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.663 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.0404 USER MOD Set 2.2: A 450 ASN : amide:sc= 0.0245 K(o=-0.016,f=2.1) USER MOD Set 3.1: A 447 TYR OH : rot 150:sc= 0.74 USER MOD Set 3.2: A 459 LYS NZ :NH3+ -144:sc= 0.767 (180deg=-0.158) 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 107:sc= -2.48! USER MOD Single : A 444 LYS NZ :NH3+ -147:sc= 0.201 (180deg=-0.206) 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 449 ASN : amide:sc= -4.83! C(o=-4.8!,f=-22!) USER MOD Single : A 455 SER OG : rot 47:sc= 0.12 USER MOD Single : A 456 THR OG1 : rot -106:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.293 -0.123 -0.728 1.00 15.00 N ATOM 72 CA GLU A 434 -8.748 -0.401 -2.046 1.00 15.00 C ATOM 73 C GLU A 434 -7.260 -0.662 -1.979 1.00 15.00 C ATOM 74 O GLU A 434 -6.720 -1.425 -2.773 1.00 15.00 O ATOM 75 CB GLU A 434 -9.021 0.748 -3.016 1.00 15.00 C ATOM 76 CG GLU A 434 -8.459 2.089 -2.595 1.00 15.00 C ATOM 77 CD GLU A 434 -8.570 3.111 -3.705 1.00 15.00 C ATOM 78 OE1 GLU A 434 -9.656 3.707 -3.863 1.00 15.00 O ATOM 79 OE2 GLU A 434 -7.579 3.299 -4.440 1.00 15.00 O ATOM 0 HA GLU A 434 -9.248 -1.297 -2.414 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.607 0.487 -3.990 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -10.099 0.847 -3.144 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.992 2.448 -1.714 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.414 1.973 -2.309 1.00 15.00 H new ATOM 86 N TRP A 435 -6.604 -0.050 -1.014 1.00 15.00 N ATOM 87 CA TRP A 435 -5.163 -0.132 -0.917 1.00 15.00 C ATOM 88 C TRP A 435 -4.773 -1.316 -0.080 1.00 15.00 C ATOM 89 O TRP A 435 -5.370 -1.567 0.970 1.00 15.00 O ATOM 90 CB TRP A 435 -4.597 1.146 -0.299 1.00 15.00 C ATOM 91 CG TRP A 435 -4.411 2.241 -1.293 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.342 3.146 -1.708 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.212 2.533 -2.013 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.795 3.982 -2.647 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.482 3.632 -2.846 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.934 1.970 -2.026 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.516 4.177 -3.692 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.979 2.510 -2.862 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.271 3.603 -3.684 1.00 15.00 C ATOM 0 H TRP A 435 -7.047 0.510 -0.286 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.753 -0.249 -1.920 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.266 1.489 0.490 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.639 0.923 0.171 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.360 3.197 -1.350 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.284 4.741 -3.121 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.698 1.127 -1.393 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.740 5.019 -4.329 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.012 2.081 -2.882 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.500 4.003 -4.326 1.00 15.00 H new ATOM 110 N THR A 436 -3.756 -2.031 -0.513 1.00 15.00 N ATOM 111 CA THR A 436 -3.370 -3.195 0.190 1.00 15.00 C ATOM 112 C THR A 436 -1.912 -3.060 0.595 1.00 15.00 C ATOM 113 O THR A 436 -1.100 -2.562 -0.176 1.00 15.00 O ATOM 114 CB THR A 436 -3.616 -4.514 -0.587 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.924 -5.006 -0.300 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.602 -5.589 -0.221 1.00 15.00 C ATOM 0 H THR A 436 -3.199 -1.815 -1.340 1.00 15.00 H new ATOM 0 HA THR A 436 -4.006 -3.269 1.072 1.00 15.00 H new ATOM 0 HB THR A 436 -3.512 -4.289 -1.648 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.076 -5.838 -0.794 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.812 -6.496 -0.789 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.598 -5.237 -0.457 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.669 -5.805 0.845 1.00 15.00 H new ATOM 124 N GLU A 437 -1.579 -3.431 1.803 1.00 15.00 N ATOM 125 CA GLU A 437 -0.183 -3.431 2.197 1.00 15.00 C ATOM 126 C GLU A 437 0.322 -4.859 2.363 1.00 15.00 C ATOM 127 O GLU A 437 -0.302 -5.689 3.027 1.00 15.00 O ATOM 128 CB GLU A 437 0.055 -2.617 3.475 1.00 15.00 C ATOM 129 CG GLU A 437 -0.544 -3.222 4.722 1.00 15.00 C ATOM 130 CD GLU A 437 -2.015 -2.899 4.895 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.858 -3.502 4.199 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.335 -2.039 5.745 1.00 15.00 O ATOM 0 H GLU A 437 -2.235 -3.733 2.523 1.00 15.00 H new ATOM 0 HA GLU A 437 0.382 -2.948 1.400 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.129 -2.501 3.622 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.358 -1.618 3.337 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.418 -4.304 4.690 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.005 -2.863 5.592 1.00 15.00 H new ATOM 139 N TYR A 438 1.455 -5.130 1.744 1.00 15.00 N ATOM 140 CA TYR A 438 2.096 -6.434 1.825 1.00 15.00 C ATOM 141 C TYR A 438 3.506 -6.284 2.355 1.00 15.00 C ATOM 142 O TYR A 438 4.166 -5.272 2.129 1.00 15.00 O ATOM 143 CB TYR A 438 2.151 -7.129 0.462 1.00 15.00 C ATOM 144 CG TYR A 438 0.849 -7.757 0.021 1.00 15.00 C ATOM 145 CD1 TYR A 438 0.160 -8.623 0.859 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.318 -7.504 -1.239 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.020 -9.218 0.459 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.866 -8.095 -1.647 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.531 -8.952 -0.793 1.00 15.00 C ATOM 150 OH TYR A 438 -2.710 -9.543 -1.189 1.00 15.00 O ATOM 0 H TYR A 438 1.959 -4.454 1.170 1.00 15.00 H new ATOM 0 HA TYR A 438 1.499 -7.047 2.500 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.461 -6.402 -0.289 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.919 -7.902 0.494 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.554 -8.835 1.842 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.837 -6.836 -1.910 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.541 -9.890 1.125 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.267 -7.887 -2.628 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.933 -9.251 -2.097 1.00 15.00 H new ATOM 160 N LYS A 439 3.966 -7.310 3.033 1.00 15.00 N ATOM 161 CA LYS A 439 5.300 -7.311 3.600 1.00 15.00 C ATOM 162 C LYS A 439 6.044 -8.562 3.192 1.00 15.00 C ATOM 163 O LYS A 439 5.514 -9.671 3.298 1.00 15.00 O ATOM 164 CB LYS A 439 5.232 -7.242 5.131 1.00 15.00 C ATOM 165 CG LYS A 439 6.576 -7.302 5.834 1.00 15.00 C ATOM 166 CD LYS A 439 6.409 -7.162 7.340 1.00 15.00 C ATOM 167 CE LYS A 439 5.567 -8.291 7.910 1.00 15.00 C ATOM 168 NZ LYS A 439 5.253 -8.090 9.348 1.00 15.00 N ATOM 0 H LYS A 439 3.433 -8.162 3.208 1.00 15.00 H new ATOM 0 HA LYS A 439 5.829 -6.436 3.223 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.730 -6.318 5.417 1.00 15.00 H new ATOM 0 HB3 LYS A 439 4.614 -8.065 5.490 1.00 15.00 H new ATOM 0 HG2 LYS A 439 7.068 -8.247 5.605 1.00 15.00 H new ATOM 0 HG3 LYS A 439 7.222 -6.507 5.460 1.00 15.00 H new ATOM 0 HD2 LYS A 439 7.389 -7.159 7.818 1.00 15.00 H new ATOM 0 HD3 LYS A 439 5.940 -6.205 7.569 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.638 -8.369 7.345 1.00 15.00 H new ATOM 0 HE3 LYS A 439 6.097 -9.235 7.785 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 4.677 -8.885 9.692 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 6.137 -8.042 9.893 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 4.724 -7.203 9.467 1.00 15.00 H new ATOM 182 N THR A 440 7.277 -8.398 2.763 1.00 15.00 N ATOM 183 CA THR A 440 8.151 -9.531 2.645 1.00 15.00 C ATOM 184 C THR A 440 8.832 -9.633 3.978 1.00 15.00 C ATOM 185 O THR A 440 9.054 -8.614 4.623 1.00 15.00 O ATOM 186 CB THR A 440 9.183 -9.389 1.510 1.00 15.00 C ATOM 187 OG1 THR A 440 9.747 -8.080 1.525 1.00 15.00 O ATOM 188 CG2 THR A 440 8.553 -9.664 0.152 1.00 15.00 C ATOM 0 H THR A 440 7.687 -7.503 2.495 1.00 15.00 H new ATOM 0 HA THR A 440 7.584 -10.426 2.388 1.00 15.00 H new ATOM 0 HB THR A 440 9.969 -10.126 1.676 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.664 -8.123 1.868 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.307 -9.556 -0.628 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.156 -10.679 0.134 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.744 -8.955 -0.024 1.00 15.00 H new ATOM 196 N ALA A 441 9.121 -10.829 4.421 1.00 15.00 N ATOM 197 CA ALA A 441 9.496 -11.033 5.813 1.00 15.00 C ATOM 198 C ALA A 441 10.828 -10.364 6.183 1.00 15.00 C ATOM 199 O ALA A 441 11.246 -10.413 7.340 1.00 15.00 O ATOM 200 CB ALA A 441 9.534 -12.518 6.142 1.00 15.00 C ATOM 0 H ALA A 441 9.107 -11.675 3.851 1.00 15.00 H new ATOM 0 HA ALA A 441 8.728 -10.549 6.416 1.00 15.00 H new ATOM 0 HB1 ALA A 441 9.816 -12.652 7.186 1.00 15.00 H new ATOM 0 HB2 ALA A 441 8.549 -12.953 5.973 1.00 15.00 H new ATOM 0 HB3 ALA A 441 10.264 -13.014 5.502 1.00 15.00 H new ATOM 206 N ASP A 442 11.488 -9.738 5.212 1.00 15.00 N ATOM 207 CA ASP A 442 12.659 -8.911 5.497 1.00 15.00 C ATOM 208 C ASP A 442 12.202 -7.502 5.883 1.00 15.00 C ATOM 209 O ASP A 442 13.010 -6.616 6.155 1.00 15.00 O ATOM 210 CB ASP A 442 13.610 -8.858 4.298 1.00 15.00 C ATOM 211 CG ASP A 442 13.086 -8.007 3.161 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.121 -8.430 2.491 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.654 -6.921 2.917 1.00 15.00 O ATOM 0 H ASP A 442 11.234 -9.787 4.225 1.00 15.00 H new ATOM 0 HA ASP A 442 13.207 -9.356 6.328 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.574 -8.466 4.623 1.00 15.00 H new ATOM 0 HB3 ASP A 442 13.784 -9.871 3.935 1.00 15.00 H new ATOM 218 N GLY A 443 10.887 -7.325 5.902 1.00 15.00 N ATOM 219 CA GLY A 443 10.277 -6.118 6.406 1.00 15.00 C ATOM 220 C GLY A 443 10.070 -5.077 5.343 1.00 15.00 C ATOM 221 O GLY A 443 10.090 -3.876 5.620 1.00 15.00 O ATOM 0 H GLY A 443 10.220 -8.019 5.566 1.00 15.00 H new ATOM 0 HA2 GLY A 443 9.316 -6.364 6.858 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.903 -5.703 7.196 1.00 15.00 H new ATOM 225 N LYS A 444 9.861 -5.533 4.127 1.00 15.00 N ATOM 226 CA LYS A 444 9.473 -4.644 3.056 1.00 15.00 C ATOM 227 C LYS A 444 7.974 -4.480 3.041 1.00 15.00 C ATOM 228 O LYS A 444 7.261 -5.368 2.582 1.00 15.00 O ATOM 229 CB LYS A 444 9.918 -5.177 1.702 1.00 15.00 C ATOM 230 CG LYS A 444 11.406 -5.122 1.500 1.00 15.00 C ATOM 231 CD LYS A 444 11.800 -5.526 0.090 1.00 15.00 C ATOM 232 CE LYS A 444 13.254 -5.963 0.024 1.00 15.00 C ATOM 233 NZ LYS A 444 14.162 -4.994 0.691 1.00 15.00 N ATOM 0 H LYS A 444 9.953 -6.512 3.857 1.00 15.00 H new ATOM 0 HA LYS A 444 9.958 -3.684 3.234 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.582 -6.209 1.598 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.430 -4.602 0.915 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.763 -4.112 1.702 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.895 -5.782 2.217 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.158 -6.339 -0.250 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.639 -4.688 -0.588 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.360 -6.940 0.495 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.550 -6.078 -1.019 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 15.077 -4.979 0.197 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.738 -4.045 0.663 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 14.308 -5.279 1.680 1.00 15.00 H new ATOM 247 N THR A 445 7.482 -3.384 3.583 1.00 15.00 N ATOM 248 CA THR A 445 6.078 -3.099 3.446 1.00 15.00 C ATOM 249 C THR A 445 5.868 -2.240 2.209 1.00 15.00 C ATOM 250 O THR A 445 5.925 -1.012 2.260 1.00 15.00 O ATOM 251 CB THR A 445 5.515 -2.383 4.686 1.00 15.00 C ATOM 252 OG1 THR A 445 5.922 -3.080 5.873 1.00 15.00 O ATOM 253 CG2 THR A 445 3.995 -2.322 4.630 1.00 15.00 C ATOM 0 H THR A 445 8.021 -2.696 4.108 1.00 15.00 H new ATOM 0 HA THR A 445 5.543 -4.043 3.347 1.00 15.00 H new ATOM 0 HB THR A 445 5.905 -1.365 4.704 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.564 -2.621 6.661 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.618 -1.812 5.517 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.685 -1.777 3.738 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.591 -3.334 4.595 1.00 15.00 H new ATOM 261 N TYR A 446 5.670 -2.912 1.090 1.00 15.00 N ATOM 262 CA TYR A 446 5.311 -2.253 -0.152 1.00 15.00 C ATOM 263 C TYR A 446 3.805 -2.290 -0.338 1.00 15.00 C ATOM 264 O TYR A 446 3.150 -3.291 -0.038 1.00 15.00 O ATOM 265 CB TYR A 446 6.020 -2.911 -1.341 1.00 15.00 C ATOM 266 CG TYR A 446 5.787 -4.401 -1.473 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.387 -5.302 -0.598 1.00 15.00 C ATOM 268 CD2 TYR A 446 4.970 -4.902 -2.473 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.175 -6.661 -0.716 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.747 -6.258 -2.601 1.00 15.00 C ATOM 271 CZ TYR A 446 5.352 -7.137 -1.720 1.00 15.00 C ATOM 272 OH TYR A 446 5.128 -8.490 -1.841 1.00 15.00 O ATOM 0 H TYR A 446 5.753 -3.926 1.016 1.00 15.00 H new ATOM 0 HA TYR A 446 5.634 -1.213 -0.103 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.690 -2.423 -2.258 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.091 -2.731 -1.252 1.00 15.00 H new ATOM 0 HD1 TYR A 446 7.030 -4.931 0.187 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.499 -4.219 -3.165 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.648 -7.347 -0.029 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.104 -6.631 -3.384 1.00 15.00 H new ATOM 0 HH TYR A 446 4.526 -8.656 -2.596 1.00 15.00 H new ATOM 282 N TYR A 447 3.259 -1.207 -0.850 1.00 15.00 N ATOM 283 CA TYR A 447 1.821 -1.076 -0.944 1.00 15.00 C ATOM 284 C TYR A 447 1.316 -1.458 -2.322 1.00 15.00 C ATOM 285 O TYR A 447 1.556 -0.769 -3.316 1.00 15.00 O ATOM 286 CB TYR A 447 1.381 0.336 -0.562 1.00 15.00 C ATOM 287 CG TYR A 447 1.839 0.710 0.829 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.313 0.062 1.937 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.799 1.689 1.034 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.730 0.377 3.214 1.00 15.00 C ATOM 291 CE2 TYR A 447 3.222 2.012 2.310 1.00 15.00 C ATOM 292 CZ TYR A 447 2.685 1.354 3.396 1.00 15.00 C ATOM 293 OH TYR A 447 3.100 1.681 4.666 1.00 15.00 O ATOM 0 H TYR A 447 3.786 -0.409 -1.205 1.00 15.00 H new ATOM 0 HA TYR A 447 1.375 -1.772 -0.234 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.784 1.049 -1.281 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.295 0.406 -0.618 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.563 -0.703 1.798 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.222 2.206 0.186 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.311 -0.139 4.065 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.970 2.777 2.456 1.00 15.00 H new ATOM 0 HH TYR A 447 4.030 1.989 4.637 1.00 15.00 H new ATOM 303 N TYR A 448 0.641 -2.589 -2.358 1.00 15.00 N ATOM 304 CA TYR A 448 -0.001 -3.082 -3.554 1.00 15.00 C ATOM 305 C TYR A 448 -1.508 -2.919 -3.398 1.00 15.00 C ATOM 306 O TYR A 448 -2.113 -3.563 -2.569 1.00 15.00 O ATOM 307 CB TYR A 448 0.359 -4.559 -3.769 1.00 15.00 C ATOM 308 CG TYR A 448 -0.106 -5.133 -5.089 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.398 -5.624 -5.244 1.00 15.00 C ATOM 310 CD2 TYR A 448 0.753 -5.193 -6.178 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.818 -6.153 -6.448 1.00 15.00 C ATOM 312 CE2 TYR A 448 0.339 -5.723 -7.385 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.947 -6.200 -7.515 1.00 15.00 C ATOM 314 OH TYR A 448 -1.361 -6.733 -8.714 1.00 15.00 O ATOM 0 H TYR A 448 0.523 -3.197 -1.547 1.00 15.00 H new ATOM 0 HA TYR A 448 0.339 -2.518 -4.422 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.441 -4.670 -3.700 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.073 -5.147 -2.959 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -2.083 -5.591 -4.410 1.00 15.00 H new ATOM 0 HD2 TYR A 448 1.762 -4.819 -6.080 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.825 -6.529 -6.553 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.020 -5.763 -8.222 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.627 -6.690 -9.362 1.00 15.00 H new ATOM 324 N ASN A 449 -2.110 -2.047 -4.170 1.00 15.00 N ATOM 325 CA ASN A 449 -3.545 -1.810 -4.061 1.00 15.00 C ATOM 326 C ASN A 449 -4.301 -2.730 -4.969 1.00 15.00 C ATOM 327 O ASN A 449 -3.820 -3.110 -6.016 1.00 15.00 O ATOM 328 CB ASN A 449 -3.805 -0.337 -4.221 1.00 15.00 C ATOM 329 CG ASN A 449 -5.240 0.078 -4.580 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.947 -0.598 -5.316 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.656 1.240 -4.107 1.00 15.00 N ATOM 0 H ASN A 449 -1.638 -1.487 -4.881 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.929 -2.064 -3.073 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.531 0.159 -3.290 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.138 0.044 -4.994 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.582 1.589 -4.354 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.051 1.788 -3.495 1.00 15.00 H new ATOM 338 N ASN A 450 -5.471 -3.129 -4.509 1.00 15.00 N ATOM 339 CA ASN A 450 -6.164 -4.269 -5.065 1.00 15.00 C ATOM 340 C ASN A 450 -7.379 -3.842 -5.872 1.00 15.00 C ATOM 341 O ASN A 450 -8.121 -4.670 -6.401 1.00 15.00 O ATOM 342 CB ASN A 450 -6.557 -5.203 -3.923 1.00 15.00 C ATOM 343 CG ASN A 450 -7.420 -4.513 -2.859 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.634 -4.403 -3.033 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.839 -4.068 -1.731 1.00 15.00 N ATOM 0 H ASN A 450 -5.964 -2.672 -3.742 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.502 -4.794 -5.754 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.102 -6.056 -4.329 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.655 -5.595 -3.454 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.405 -3.632 -1.004 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.832 -4.167 -1.603 1.00 15.00 H new ATOM 352 N ARG A 451 -7.571 -2.541 -5.957 1.00 15.00 N ATOM 353 CA ARG A 451 -8.610 -1.957 -6.785 1.00 15.00 C ATOM 354 C ARG A 451 -8.027 -1.599 -8.141 1.00 15.00 C ATOM 355 O ARG A 451 -8.392 -2.163 -9.169 1.00 15.00 O ATOM 356 CB ARG A 451 -9.153 -0.695 -6.115 1.00 15.00 C ATOM 357 CG ARG A 451 -10.147 0.076 -6.958 1.00 15.00 C ATOM 358 CD ARG A 451 -10.572 1.361 -6.272 1.00 15.00 C ATOM 359 NE ARG A 451 -11.630 2.041 -7.008 1.00 15.00 N ATOM 360 CZ ARG A 451 -12.243 3.141 -6.587 1.00 15.00 C ATOM 361 NH1 ARG A 451 -11.852 3.748 -5.471 1.00 15.00 N ATOM 362 NH2 ARG A 451 -13.238 3.644 -7.305 1.00 15.00 N ATOM 0 H ARG A 451 -7.009 -1.855 -5.452 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.421 -2.675 -6.911 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -9.629 -0.972 -5.175 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -8.318 -0.040 -5.868 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -9.703 0.308 -7.926 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -11.023 -0.544 -7.149 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.917 1.138 -5.262 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.712 2.024 -6.176 1.00 15.00 H new ATOM 0 HE ARG A 451 -11.918 1.647 -7.904 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -11.075 3.369 -4.930 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -12.329 4.593 -5.156 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -13.525 3.186 -8.170 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -13.717 4.489 -6.992 1.00 15.00 H new ATOM 376 N THR A 452 -7.096 -0.667 -8.109 1.00 15.00 N ATOM 377 CA THR A 452 -6.457 -0.153 -9.302 1.00 15.00 C ATOM 378 C THR A 452 -5.109 -0.829 -9.525 1.00 15.00 C ATOM 379 O THR A 452 -4.434 -0.585 -10.521 1.00 15.00 O ATOM 380 CB THR A 452 -6.265 1.354 -9.134 1.00 15.00 C ATOM 381 OG1 THR A 452 -6.789 1.741 -7.856 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.991 2.124 -10.216 1.00 15.00 C ATOM 0 H THR A 452 -6.759 -0.241 -7.245 1.00 15.00 H new ATOM 0 HA THR A 452 -7.083 -0.360 -10.170 1.00 15.00 H new ATOM 0 HB THR A 452 -5.201 1.581 -9.206 1.00 15.00 H new ATOM 0 HG1 THR A 452 -6.123 2.279 -7.379 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.835 3.193 -10.069 1.00 15.00 H new ATOM 0 HG22 THR A 452 -6.604 1.832 -11.192 1.00 15.00 H new ATOM 0 HG23 THR A 452 -8.057 1.903 -10.167 1.00 15.00 H new ATOM 390 N LEU A 453 -4.755 -1.675 -8.561 1.00 15.00 N ATOM 391 CA LEU A 453 -3.513 -2.449 -8.541 1.00 15.00 C ATOM 392 C LEU A 453 -2.254 -1.623 -8.809 1.00 15.00 C ATOM 393 O LEU A 453 -1.888 -1.298 -9.936 1.00 15.00 O ATOM 394 CB LEU A 453 -3.610 -3.749 -9.362 1.00 15.00 C ATOM 395 CG LEU A 453 -4.233 -3.651 -10.762 1.00 15.00 C ATOM 396 CD1 LEU A 453 -3.184 -3.304 -11.808 1.00 15.00 C ATOM 397 CD2 LEU A 453 -4.932 -4.953 -11.123 1.00 15.00 C ATOM 0 H LEU A 453 -5.342 -1.847 -7.745 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.386 -2.771 -7.507 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.605 -4.157 -9.468 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -4.188 -4.470 -8.785 1.00 15.00 H new ATOM 0 HG LEU A 453 -4.971 -2.849 -10.747 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.655 -3.242 -12.789 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -2.729 -2.345 -11.562 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -2.416 -4.077 -11.823 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.369 -4.868 -12.118 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -4.209 -5.769 -11.112 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.720 -5.156 -10.397 1.00 15.00 H new ATOM 409 N TYR A 454 -1.616 -1.290 -7.696 1.00 15.00 N ATOM 410 CA TYR A 454 -0.397 -0.483 -7.658 1.00 15.00 C ATOM 411 C TYR A 454 0.697 -1.304 -7.007 1.00 15.00 C ATOM 412 O TYR A 454 0.402 -2.122 -6.149 1.00 15.00 O ATOM 413 CB TYR A 454 -0.589 0.741 -6.754 1.00 15.00 C ATOM 414 CG TYR A 454 -1.789 1.590 -7.009 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.954 1.185 -6.473 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.756 2.802 -7.684 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.090 1.904 -6.556 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.912 3.565 -7.807 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.087 3.107 -7.229 1.00 15.00 C ATOM 420 OH TYR A 454 -5.240 3.860 -7.305 1.00 15.00 O ATOM 0 H TYR A 454 -1.936 -1.578 -6.771 1.00 15.00 H new ATOM 0 HA TYR A 454 -0.154 -0.180 -8.676 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.632 0.396 -5.721 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.296 1.370 -6.843 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.980 0.239 -5.952 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.830 3.154 -8.115 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -4.998 1.540 -6.098 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.895 4.501 -8.345 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.063 4.679 -7.814 1.00 15.00 H new ATOM 430 N SER A 455 1.941 -1.084 -7.371 1.00 15.00 N ATOM 431 CA SER A 455 3.028 -1.556 -6.539 1.00 15.00 C ATOM 432 C SER A 455 3.958 -0.404 -6.214 1.00 15.00 C ATOM 433 O SER A 455 4.816 -0.027 -7.013 1.00 15.00 O ATOM 434 CB SER A 455 3.784 -2.720 -7.175 1.00 15.00 C ATOM 435 OG SER A 455 4.123 -2.444 -8.525 1.00 15.00 O ATOM 0 H SER A 455 2.223 -0.592 -8.219 1.00 15.00 H new ATOM 0 HA SER A 455 2.601 -1.942 -5.613 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.691 -2.921 -6.605 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.172 -3.621 -7.129 1.00 15.00 H new ATOM 0 HG SER A 455 4.504 -1.543 -8.589 1.00 15.00 H new ATOM 441 N THR A 456 3.740 0.194 -5.060 1.00 15.00 N ATOM 442 CA THR A 456 4.527 1.335 -4.650 1.00 15.00 C ATOM 443 C THR A 456 5.282 1.039 -3.365 1.00 15.00 C ATOM 444 O THR A 456 4.700 0.669 -2.345 1.00 15.00 O ATOM 445 CB THR A 456 3.670 2.613 -4.489 1.00 15.00 C ATOM 446 OG1 THR A 456 4.486 3.698 -4.022 1.00 15.00 O ATOM 447 CG2 THR A 456 2.510 2.397 -3.527 1.00 15.00 C ATOM 0 H THR A 456 3.025 -0.092 -4.392 1.00 15.00 H new ATOM 0 HA THR A 456 5.246 1.524 -5.447 1.00 15.00 H new ATOM 0 HB THR A 456 3.257 2.856 -5.468 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.291 3.870 -3.077 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.932 3.317 -3.441 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.869 1.600 -3.903 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.897 2.119 -2.547 1.00 15.00 H new ATOM 455 N TRP A 457 6.590 1.172 -3.442 1.00 15.00 N ATOM 456 CA TRP A 457 7.456 0.988 -2.289 1.00 15.00 C ATOM 457 C TRP A 457 7.478 2.251 -1.427 1.00 15.00 C ATOM 458 O TRP A 457 8.162 2.308 -0.403 1.00 15.00 O ATOM 459 CB TRP A 457 8.869 0.630 -2.755 1.00 15.00 C ATOM 460 CG TRP A 457 8.906 -0.577 -3.644 1.00 15.00 C ATOM 461 CD1 TRP A 457 8.719 -0.606 -4.997 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.138 -1.930 -3.243 1.00 15.00 C ATOM 463 NE1 TRP A 457 8.811 -1.895 -5.457 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.072 -2.726 -4.401 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.393 -2.548 -2.014 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.250 -4.104 -4.368 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.572 -3.916 -1.985 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.500 -4.682 -3.154 1.00 15.00 C ATOM 0 H TRP A 457 7.085 1.410 -4.302 1.00 15.00 H new ATOM 0 HA TRP A 457 7.067 0.171 -1.682 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.296 1.480 -3.288 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.499 0.451 -1.883 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.527 0.259 -5.614 1.00 15.00 H new ATOM 0 HE1 TRP A 457 8.703 -2.187 -6.428 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.449 -1.966 -1.106 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.193 -4.697 -5.269 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.771 -4.405 -1.043 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.645 -5.751 -3.096 1.00 15.00 H new ATOM 479 N GLU A 458 6.732 3.261 -1.857 1.00 15.00 N ATOM 480 CA GLU A 458 6.626 4.507 -1.117 1.00 15.00 C ATOM 481 C GLU A 458 5.199 4.695 -0.608 1.00 15.00 C ATOM 482 O GLU A 458 4.232 4.504 -1.350 1.00 15.00 O ATOM 483 CB GLU A 458 7.037 5.686 -1.999 1.00 15.00 C ATOM 484 CG GLU A 458 7.184 6.990 -1.233 1.00 15.00 C ATOM 485 CD GLU A 458 7.677 8.123 -2.103 1.00 15.00 C ATOM 486 OE1 GLU A 458 8.834 8.060 -2.569 1.00 15.00 O ATOM 487 OE2 GLU A 458 6.918 9.089 -2.316 1.00 15.00 O ATOM 0 H GLU A 458 6.189 3.238 -2.720 1.00 15.00 H new ATOM 0 HA GLU A 458 7.300 4.465 -0.261 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.983 5.452 -2.488 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.295 5.817 -2.786 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.222 7.262 -0.799 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.878 6.844 -0.405 1.00 15.00 H new ATOM 494 N LYS A 459 5.091 5.082 0.656 1.00 15.00 N ATOM 495 CA LYS A 459 3.808 5.271 1.326 1.00 15.00 C ATOM 496 C LYS A 459 2.989 6.375 0.650 1.00 15.00 C ATOM 497 O LYS A 459 3.446 7.515 0.537 1.00 15.00 O ATOM 498 CB LYS A 459 4.075 5.627 2.787 1.00 15.00 C ATOM 499 CG LYS A 459 2.912 5.376 3.728 1.00 15.00 C ATOM 500 CD LYS A 459 3.276 5.780 5.150 1.00 15.00 C ATOM 501 CE LYS A 459 2.302 5.212 6.167 1.00 15.00 C ATOM 502 NZ LYS A 459 2.448 3.741 6.320 1.00 15.00 N ATOM 0 H LYS A 459 5.896 5.275 1.251 1.00 15.00 H new ATOM 0 HA LYS A 459 3.228 4.350 1.263 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.935 5.054 3.134 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.350 6.680 2.845 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.040 5.940 3.396 1.00 15.00 H new ATOM 0 HG3 LYS A 459 2.638 4.321 3.703 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.284 5.433 5.379 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.288 6.867 5.227 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.463 5.694 7.131 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.282 5.445 5.861 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.513 3.314 6.478 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.869 3.342 5.457 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.064 3.536 7.132 1.00 15.00 H new ATOM 516 N PRO A 460 1.768 6.046 0.202 1.00 15.00 N ATOM 517 CA PRO A 460 0.874 7.004 -0.452 1.00 15.00 C ATOM 518 C PRO A 460 0.233 7.960 0.555 1.00 15.00 C ATOM 519 O PRO A 460 0.159 7.653 1.747 1.00 15.00 O ATOM 520 CB PRO A 460 -0.180 6.114 -1.102 1.00 15.00 C ATOM 521 CG PRO A 460 -0.219 4.882 -0.266 1.00 15.00 C ATOM 522 CD PRO A 460 1.163 4.708 0.312 1.00 15.00 C ATOM 0 HA PRO A 460 1.397 7.645 -1.162 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.152 6.606 -1.124 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.083 5.882 -2.134 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.961 4.975 0.527 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.500 4.016 -0.865 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.123 4.373 1.348 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.736 3.964 -0.242 1.00 15.00 H new