USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 253 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 127 SER OG : rot -170:sc=-0.00619 USER MOD Set 1.2: A 129 THR OG1 : rot -75:sc= 1.24 USER MOD Single : A 84 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 90 LYS NZ :NH3+ -161:sc= -0.0426 (180deg=-0.516) USER MOD Single : A 91 MET CE :methyl -128:sc= -0.0911 (180deg=-0.626) USER MOD Single : A 92 SER OG : rot 78:sc= 0.201 USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 119 ASN :FLIP amide:sc= 0.884 F(o=-0.49,f=0.88) USER MOD Single : A 120 SER OG : rot 180:sc= 0 USER MOD Single : A 121 CYS SG : rot 180:sc= 0.00169 USER MOD Single : A 124 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N GLU A 82 15.666 -12.751 -6.286 1.00 0.00 N ATOM 185 CA GLU A 82 16.271 -11.626 -5.587 1.00 0.00 C ATOM 186 C GLU A 82 15.217 -10.570 -5.273 1.00 0.00 C ATOM 187 O GLU A 82 15.227 -9.971 -4.199 1.00 0.00 O ATOM 188 CB GLU A 82 17.371 -11.011 -6.457 1.00 0.00 C ATOM 189 CG GLU A 82 18.561 -11.975 -6.547 1.00 0.00 C ATOM 190 CD GLU A 82 18.227 -13.134 -7.481 1.00 0.00 C ATOM 191 OE1 GLU A 82 17.279 -13.007 -8.239 1.00 0.00 O ATOM 192 OE2 GLU A 82 18.922 -14.135 -7.421 1.00 0.00 O ATOM 0 HA GLU A 82 16.702 -11.983 -4.652 1.00 0.00 H new ATOM 0 HB2 GLU A 82 16.984 -10.802 -7.454 1.00 0.00 H new ATOM 0 HB3 GLU A 82 17.693 -10.060 -6.034 1.00 0.00 H new ATOM 0 HG2 GLU A 82 19.441 -11.446 -6.912 1.00 0.00 H new ATOM 0 HG3 GLU A 82 18.806 -12.356 -5.556 1.00 0.00 H new ATOM 199 N GLU A 83 14.305 -10.351 -6.215 1.00 0.00 N ATOM 200 CA GLU A 83 13.246 -9.368 -6.021 1.00 0.00 C ATOM 201 C GLU A 83 12.351 -9.773 -4.856 1.00 0.00 C ATOM 202 O GLU A 83 11.937 -8.933 -4.057 1.00 0.00 O ATOM 203 CB GLU A 83 12.408 -9.243 -7.295 1.00 0.00 C ATOM 204 CG GLU A 83 13.209 -8.505 -8.369 1.00 0.00 C ATOM 205 CD GLU A 83 13.371 -7.039 -7.982 1.00 0.00 C ATOM 206 OE1 GLU A 83 12.504 -6.254 -8.329 1.00 0.00 O ATOM 207 OE2 GLU A 83 14.359 -6.722 -7.339 1.00 0.00 O ATOM 0 H GLU A 83 14.278 -10.836 -7.112 1.00 0.00 H new ATOM 0 HA GLU A 83 13.704 -8.405 -5.795 1.00 0.00 H new ATOM 0 HB2 GLU A 83 12.125 -10.232 -7.654 1.00 0.00 H new ATOM 0 HB3 GLU A 83 11.484 -8.705 -7.083 1.00 0.00 H new ATOM 0 HG2 GLU A 83 14.188 -8.969 -8.487 1.00 0.00 H new ATOM 0 HG3 GLU A 83 12.701 -8.582 -9.330 1.00 0.00 H new ATOM 214 N GLN A 84 12.060 -11.066 -4.760 1.00 0.00 N ATOM 215 CA GLN A 84 11.215 -11.567 -3.684 1.00 0.00 C ATOM 216 C GLN A 84 11.871 -11.331 -2.328 1.00 0.00 C ATOM 217 O GLN A 84 11.211 -10.942 -1.365 1.00 0.00 O ATOM 218 CB GLN A 84 10.962 -13.062 -3.876 1.00 0.00 C ATOM 219 CG GLN A 84 10.015 -13.272 -5.060 1.00 0.00 C ATOM 220 CD GLN A 84 9.870 -14.763 -5.347 1.00 0.00 C ATOM 221 OE1 GLN A 84 9.844 -15.575 -4.422 1.00 0.00 O ATOM 222 NE2 GLN A 84 9.773 -15.175 -6.582 1.00 0.00 N ATOM 0 H GLN A 84 12.393 -11.780 -5.408 1.00 0.00 H new ATOM 0 HA GLN A 84 10.267 -11.029 -3.712 1.00 0.00 H new ATOM 0 HB2 GLN A 84 11.904 -13.581 -4.054 1.00 0.00 H new ATOM 0 HB3 GLN A 84 10.529 -13.488 -2.971 1.00 0.00 H new ATOM 0 HG2 GLN A 84 9.040 -12.838 -4.839 1.00 0.00 H new ATOM 0 HG3 GLN A 84 10.400 -12.758 -5.941 1.00 0.00 H new ATOM 0 HE21 GLN A 84 9.795 -14.501 -7.348 1.00 0.00 H new ATOM 0 HE22 GLN A 84 9.676 -16.171 -6.781 1.00 0.00 H new ATOM 231 N PHE A 85 13.175 -11.562 -2.263 1.00 0.00 N ATOM 232 CA PHE A 85 13.913 -11.368 -1.021 1.00 0.00 C ATOM 233 C PHE A 85 13.848 -9.907 -0.583 1.00 0.00 C ATOM 234 O PHE A 85 13.560 -9.600 0.577 1.00 0.00 O ATOM 235 CB PHE A 85 15.370 -11.791 -1.212 1.00 0.00 C ATOM 236 CG PHE A 85 16.128 -11.577 0.076 1.00 0.00 C ATOM 237 CD1 PHE A 85 15.968 -12.476 1.138 1.00 0.00 C ATOM 238 CD2 PHE A 85 16.992 -10.484 0.210 1.00 0.00 C ATOM 239 CE1 PHE A 85 16.669 -12.281 2.333 1.00 0.00 C ATOM 240 CE2 PHE A 85 17.694 -10.289 1.406 1.00 0.00 C ATOM 241 CZ PHE A 85 17.533 -11.187 2.465 1.00 0.00 C ATOM 0 H PHE A 85 13.741 -11.882 -3.049 1.00 0.00 H new ATOM 0 HA PHE A 85 13.459 -11.984 -0.245 1.00 0.00 H new ATOM 0 HB2 PHE A 85 15.420 -12.839 -1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 85 15.826 -11.212 -2.015 1.00 0.00 H new ATOM 0 HD1 PHE A 85 15.303 -13.321 1.034 1.00 0.00 H new ATOM 0 HD2 PHE A 85 17.117 -9.791 -0.609 1.00 0.00 H new ATOM 0 HE1 PHE A 85 16.544 -12.973 3.152 1.00 0.00 H new ATOM 0 HE2 PHE A 85 18.360 -9.445 1.510 1.00 0.00 H new ATOM 0 HZ PHE A 85 18.076 -11.037 3.387 1.00 0.00 H new ATOM 251 N ALA A 86 14.112 -9.005 -1.520 1.00 0.00 N ATOM 252 CA ALA A 86 14.081 -7.578 -1.225 1.00 0.00 C ATOM 253 C ALA A 86 12.697 -7.170 -0.744 1.00 0.00 C ATOM 254 O ALA A 86 12.559 -6.323 0.138 1.00 0.00 O ATOM 255 CB ALA A 86 14.453 -6.773 -2.472 1.00 0.00 C ATOM 0 H ALA A 86 14.349 -9.234 -2.485 1.00 0.00 H new ATOM 0 HA ALA A 86 14.806 -7.371 -0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 86 14.426 -5.708 -2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 86 15.456 -7.048 -2.797 1.00 0.00 H new ATOM 0 HB3 ALA A 86 13.742 -6.988 -3.269 1.00 0.00 H new ATOM 261 N LEU A 87 11.676 -7.773 -1.333 1.00 0.00 N ATOM 262 CA LEU A 87 10.307 -7.453 -0.958 1.00 0.00 C ATOM 263 C LEU A 87 10.065 -7.765 0.515 1.00 0.00 C ATOM 264 O LEU A 87 9.444 -6.979 1.229 1.00 0.00 O ATOM 265 CB LEU A 87 9.325 -8.263 -1.815 1.00 0.00 C ATOM 266 CG LEU A 87 7.876 -7.942 -1.408 1.00 0.00 C ATOM 267 CD1 LEU A 87 7.594 -6.441 -1.608 1.00 0.00 C ATOM 268 CD2 LEU A 87 6.914 -8.772 -2.268 1.00 0.00 C ATOM 0 H LEU A 87 11.767 -8.478 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 87 10.148 -6.388 -1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 87 9.474 -8.031 -2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 87 9.517 -9.329 -1.693 1.00 0.00 H new ATOM 0 HG LEU A 87 7.731 -8.190 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 87 6.566 -6.222 -1.318 1.00 0.00 H new ATOM 0 HD12 LEU A 87 8.278 -5.857 -0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 87 7.738 -6.180 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 87 5.886 -8.548 -1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 87 7.061 -8.526 -3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 87 7.110 -9.833 -2.113 1.00 0.00 H new ATOM 280 N ALA A 88 10.544 -8.919 0.962 1.00 0.00 N ATOM 281 CA ALA A 88 10.353 -9.320 2.350 1.00 0.00 C ATOM 282 C ALA A 88 10.988 -8.302 3.290 1.00 0.00 C ATOM 283 O ALA A 88 10.398 -7.921 4.299 1.00 0.00 O ATOM 284 CB ALA A 88 10.981 -10.693 2.584 1.00 0.00 C ATOM 0 H ALA A 88 11.062 -9.587 0.391 1.00 0.00 H new ATOM 0 HA ALA A 88 9.283 -9.370 2.554 1.00 0.00 H new ATOM 0 HB1 ALA A 88 10.835 -10.987 3.623 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.509 -11.426 1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 88 12.048 -10.647 2.366 1.00 0.00 H new ATOM 290 N LEU A 89 12.186 -7.855 2.946 1.00 0.00 N ATOM 291 CA LEU A 89 12.878 -6.868 3.767 1.00 0.00 C ATOM 292 C LEU A 89 12.143 -5.534 3.723 1.00 0.00 C ATOM 293 O LEU A 89 12.045 -4.836 4.731 1.00 0.00 O ATOM 294 CB LEU A 89 14.330 -6.698 3.275 1.00 0.00 C ATOM 295 CG LEU A 89 15.238 -7.719 3.964 1.00 0.00 C ATOM 296 CD1 LEU A 89 14.749 -9.133 3.659 1.00 0.00 C ATOM 297 CD2 LEU A 89 16.667 -7.550 3.453 1.00 0.00 C ATOM 0 H LEU A 89 12.696 -8.154 2.115 1.00 0.00 H new ATOM 0 HA LEU A 89 12.896 -7.218 4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 89 14.374 -6.830 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 89 14.679 -5.687 3.487 1.00 0.00 H new ATOM 0 HG LEU A 89 15.214 -7.557 5.042 1.00 0.00 H new ATOM 0 HD11 LEU A 89 15.398 -9.857 4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 89 13.729 -9.252 4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 89 14.770 -9.301 2.582 1.00 0.00 H new ATOM 0 HD21 LEU A 89 17.317 -8.276 3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 89 16.689 -7.711 2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 89 17.017 -6.542 3.677 1.00 0.00 H new ATOM 309 N LYS A 90 11.626 -5.188 2.553 1.00 0.00 N ATOM 310 CA LYS A 90 10.912 -3.932 2.399 1.00 0.00 C ATOM 311 C LYS A 90 9.675 -3.917 3.291 1.00 0.00 C ATOM 312 O LYS A 90 9.370 -2.912 3.929 1.00 0.00 O ATOM 313 CB LYS A 90 10.501 -3.748 0.937 1.00 0.00 C ATOM 314 CG LYS A 90 9.826 -2.384 0.758 1.00 0.00 C ATOM 315 CD LYS A 90 9.442 -2.193 -0.708 1.00 0.00 C ATOM 316 CE LYS A 90 8.828 -0.806 -0.894 1.00 0.00 C ATOM 317 NZ LYS A 90 7.577 -0.702 -0.092 1.00 0.00 N ATOM 0 H LYS A 90 11.687 -5.753 1.706 1.00 0.00 H new ATOM 0 HA LYS A 90 11.568 -3.113 2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 90 11.376 -3.819 0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 90 9.819 -4.544 0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 90 8.939 -2.320 1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 90 10.500 -1.588 1.075 1.00 0.00 H new ATOM 0 HD2 LYS A 90 10.321 -2.302 -1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 90 8.731 -2.961 -1.013 1.00 0.00 H new ATOM 0 HE2 LYS A 90 9.537 -0.039 -0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 90 8.612 -0.631 -1.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 6.999 0.084 -0.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 7.041 -1.590 -0.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 7.817 -0.528 0.905 1.00 0.00 H new ATOM 331 N MET A 91 8.967 -5.039 3.329 1.00 0.00 N ATOM 332 CA MET A 91 7.764 -5.140 4.148 1.00 0.00 C ATOM 333 C MET A 91 8.105 -5.001 5.627 1.00 0.00 C ATOM 334 O MET A 91 7.382 -4.356 6.385 1.00 0.00 O ATOM 335 CB MET A 91 7.083 -6.486 3.901 1.00 0.00 C ATOM 336 CG MET A 91 6.500 -6.515 2.485 1.00 0.00 C ATOM 337 SD MET A 91 5.106 -5.363 2.372 1.00 0.00 S ATOM 338 CE MET A 91 3.894 -6.333 3.309 1.00 0.00 C ATOM 0 H MET A 91 9.201 -5.884 2.808 1.00 0.00 H new ATOM 0 HA MET A 91 7.087 -4.332 3.870 1.00 0.00 H new ATOM 0 HB2 MET A 91 7.801 -7.297 4.026 1.00 0.00 H new ATOM 0 HB3 MET A 91 6.292 -6.645 4.634 1.00 0.00 H new ATOM 0 HG2 MET A 91 7.268 -6.244 1.760 1.00 0.00 H new ATOM 0 HG3 MET A 91 6.171 -7.524 2.238 1.00 0.00 H new ATOM 0 HE1 MET A 91 2.978 -6.432 2.726 1.00 0.00 H new ATOM 0 HE2 MET A 91 4.302 -7.323 3.516 1.00 0.00 H new ATOM 0 HE3 MET A 91 3.673 -5.828 4.249 1.00 0.00 H new ATOM 348 N SER A 92 9.214 -5.609 6.030 1.00 0.00 N ATOM 349 CA SER A 92 9.641 -5.543 7.422 1.00 0.00 C ATOM 350 C SER A 92 9.929 -4.099 7.821 1.00 0.00 C ATOM 351 O SER A 92 9.586 -3.666 8.920 1.00 0.00 O ATOM 352 CB SER A 92 10.897 -6.389 7.623 1.00 0.00 C ATOM 353 OG SER A 92 10.580 -7.759 7.413 1.00 0.00 O ATOM 0 H SER A 92 9.828 -6.148 5.420 1.00 0.00 H new ATOM 0 HA SER A 92 8.839 -5.931 8.050 1.00 0.00 H new ATOM 0 HB2 SER A 92 11.676 -6.074 6.929 1.00 0.00 H new ATOM 0 HB3 SER A 92 11.289 -6.245 8.630 1.00 0.00 H new ATOM 0 HG SER A 92 10.526 -7.939 6.451 1.00 0.00 H new ATOM 359 N GLU A 93 10.561 -3.358 6.919 1.00 0.00 N ATOM 360 CA GLU A 93 10.887 -1.963 7.189 1.00 0.00 C ATOM 361 C GLU A 93 9.616 -1.142 7.382 1.00 0.00 C ATOM 362 O GLU A 93 9.561 -0.253 8.230 1.00 0.00 O ATOM 363 CB GLU A 93 11.699 -1.383 6.031 1.00 0.00 C ATOM 364 CG GLU A 93 13.090 -2.014 6.016 1.00 0.00 C ATOM 365 CD GLU A 93 13.871 -1.526 4.800 1.00 0.00 C ATOM 366 OE1 GLU A 93 13.269 -0.893 3.949 1.00 0.00 O ATOM 367 OE2 GLU A 93 15.059 -1.794 4.737 1.00 0.00 O ATOM 0 H GLU A 93 10.856 -3.695 6.003 1.00 0.00 H new ATOM 0 HA GLU A 93 11.477 -1.919 8.105 1.00 0.00 H new ATOM 0 HB2 GLU A 93 11.191 -1.574 5.086 1.00 0.00 H new ATOM 0 HB3 GLU A 93 11.780 -0.301 6.136 1.00 0.00 H new ATOM 0 HG2 GLU A 93 13.625 -1.756 6.930 1.00 0.00 H new ATOM 0 HG3 GLU A 93 13.005 -3.100 5.992 1.00 0.00 H new ATOM 573 N GLU A 107 0.707 9.841 25.211 1.00 0.00 N ATOM 574 CA GLU A 107 1.257 10.002 26.549 1.00 0.00 C ATOM 575 C GLU A 107 1.634 11.457 26.799 1.00 0.00 C ATOM 576 O GLU A 107 1.396 11.990 27.883 1.00 0.00 O ATOM 577 CB GLU A 107 2.494 9.118 26.714 1.00 0.00 C ATOM 578 CG GLU A 107 2.999 9.189 28.163 1.00 0.00 C ATOM 579 CD GLU A 107 3.800 10.471 28.390 1.00 0.00 C ATOM 580 OE1 GLU A 107 4.412 10.943 27.444 1.00 0.00 O ATOM 581 OE2 GLU A 107 3.786 10.964 29.507 1.00 0.00 O ATOM 0 HA GLU A 107 0.498 9.704 27.273 1.00 0.00 H new ATOM 0 HB2 GLU A 107 2.252 8.087 26.454 1.00 0.00 H new ATOM 0 HB3 GLU A 107 3.278 9.444 26.030 1.00 0.00 H new ATOM 0 HG2 GLU A 107 2.154 9.155 28.851 1.00 0.00 H new ATOM 0 HG3 GLU A 107 3.622 8.321 28.380 1.00 0.00 H new ATOM 588 N GLU A 108 2.227 12.092 25.796 1.00 0.00 N ATOM 589 CA GLU A 108 2.635 13.485 25.929 1.00 0.00 C ATOM 590 C GLU A 108 1.424 14.380 26.164 1.00 0.00 C ATOM 591 O GLU A 108 1.450 15.266 27.017 1.00 0.00 O ATOM 592 CB GLU A 108 3.370 13.932 24.661 1.00 0.00 C ATOM 593 CG GLU A 108 3.821 15.387 24.814 1.00 0.00 C ATOM 594 CD GLU A 108 4.674 15.796 23.621 1.00 0.00 C ATOM 595 OE1 GLU A 108 4.888 14.963 22.758 1.00 0.00 O ATOM 596 OE2 GLU A 108 5.099 16.939 23.589 1.00 0.00 O ATOM 0 H GLU A 108 2.435 11.670 24.891 1.00 0.00 H new ATOM 0 HA GLU A 108 3.302 13.571 26.787 1.00 0.00 H new ATOM 0 HB2 GLU A 108 4.233 13.290 24.483 1.00 0.00 H new ATOM 0 HB3 GLU A 108 2.715 13.833 23.795 1.00 0.00 H new ATOM 0 HG2 GLU A 108 2.951 16.040 24.891 1.00 0.00 H new ATOM 0 HG3 GLU A 108 4.390 15.505 25.736 1.00 0.00 H new ATOM 603 N LEU A 109 0.364 14.141 25.407 1.00 0.00 N ATOM 604 CA LEU A 109 -0.852 14.933 25.547 1.00 0.00 C ATOM 605 C LEU A 109 -1.500 14.671 26.899 1.00 0.00 C ATOM 606 O LEU A 109 -2.018 15.582 27.542 1.00 0.00 O ATOM 607 CB LEU A 109 -1.832 14.596 24.405 1.00 0.00 C ATOM 608 CG LEU A 109 -1.597 15.525 23.210 1.00 0.00 C ATOM 609 CD1 LEU A 109 -0.193 15.304 22.648 1.00 0.00 C ATOM 610 CD2 LEU A 109 -2.633 15.225 22.128 1.00 0.00 C ATOM 0 H LEU A 109 0.319 13.412 24.695 1.00 0.00 H new ATOM 0 HA LEU A 109 -0.595 15.991 25.488 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -1.701 13.558 24.099 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -2.859 14.697 24.756 1.00 0.00 H new ATOM 0 HG LEU A 109 -1.692 16.561 23.534 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -0.033 15.968 21.798 1.00 0.00 H new ATOM 0 HD12 LEU A 109 0.546 15.518 23.420 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -0.090 14.268 22.324 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -2.470 15.884 21.275 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -2.536 14.187 21.809 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -3.634 15.389 22.527 1.00 0.00 H new ATOM 622 N LEU A 110 -1.471 13.422 27.325 1.00 0.00 N ATOM 623 CA LEU A 110 -2.069 13.071 28.594 1.00 0.00 C ATOM 624 C LEU A 110 -1.379 13.814 29.726 1.00 0.00 C ATOM 625 O LEU A 110 -2.030 14.356 30.622 1.00 0.00 O ATOM 626 CB LEU A 110 -1.958 11.556 28.820 1.00 0.00 C ATOM 627 CG LEU A 110 -2.529 11.180 30.198 1.00 0.00 C ATOM 628 CD1 LEU A 110 -4.002 11.610 30.289 1.00 0.00 C ATOM 629 CD2 LEU A 110 -2.419 9.665 30.389 1.00 0.00 C ATOM 0 H LEU A 110 -1.046 12.646 26.818 1.00 0.00 H new ATOM 0 HA LEU A 110 -3.121 13.356 28.578 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -2.498 11.024 28.037 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -0.915 11.247 28.754 1.00 0.00 H new ATOM 0 HG LEU A 110 -1.964 11.690 30.978 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -4.400 11.341 31.267 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -4.075 12.689 30.152 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -4.577 11.106 29.512 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -2.822 9.391 31.364 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -2.984 9.158 29.607 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -1.372 9.366 30.332 1.00 0.00 H new ATOM 641 N ARG A 111 -0.059 13.832 29.689 1.00 0.00 N ATOM 642 CA ARG A 111 0.696 14.495 30.735 1.00 0.00 C ATOM 643 C ARG A 111 0.322 15.966 30.801 1.00 0.00 C ATOM 644 O ARG A 111 0.178 16.537 31.880 1.00 0.00 O ATOM 645 CB ARG A 111 2.198 14.346 30.467 1.00 0.00 C ATOM 646 CG ARG A 111 3.017 14.903 31.644 1.00 0.00 C ATOM 647 CD ARG A 111 3.031 13.898 32.803 1.00 0.00 C ATOM 648 NE ARG A 111 3.911 14.367 33.858 1.00 0.00 N ATOM 649 CZ ARG A 111 5.212 14.123 33.821 1.00 0.00 C ATOM 650 NH1 ARG A 111 5.722 13.458 32.821 1.00 0.00 N ATOM 651 NH2 ARG A 111 5.978 14.549 34.783 1.00 0.00 N ATOM 0 H ARG A 111 0.506 13.401 28.957 1.00 0.00 H new ATOM 0 HA ARG A 111 0.457 14.031 31.692 1.00 0.00 H new ATOM 0 HB2 ARG A 111 2.443 13.295 30.312 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.463 14.873 29.551 1.00 0.00 H new ATOM 0 HG2 ARG A 111 4.037 15.110 31.321 1.00 0.00 H new ATOM 0 HG3 ARG A 111 2.590 15.849 31.978 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.022 13.766 33.192 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.365 12.924 32.446 1.00 0.00 H new ATOM 0 HE ARG A 111 3.521 14.893 34.640 1.00 0.00 H new ATOM 0 HH11 ARG A 111 5.119 13.126 32.068 1.00 0.00 H new ATOM 0 HH12 ARG A 111 6.724 13.270 32.792 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.576 15.069 35.563 1.00 0.00 H new ATOM 0 HH22 ARG A 111 6.980 14.363 34.757 1.00 0.00 H new ATOM 665 N LYS A 112 0.167 16.577 29.642 1.00 0.00 N ATOM 666 CA LYS A 112 -0.186 17.984 29.581 1.00 0.00 C ATOM 667 C LYS A 112 -1.548 18.208 30.219 1.00 0.00 C ATOM 668 O LYS A 112 -1.783 19.229 30.860 1.00 0.00 O ATOM 669 CB LYS A 112 -0.209 18.453 28.128 1.00 0.00 C ATOM 670 CG LYS A 112 1.217 18.439 27.544 1.00 0.00 C ATOM 671 CD LYS A 112 1.972 19.715 27.936 1.00 0.00 C ATOM 672 CE LYS A 112 3.329 19.731 27.242 1.00 0.00 C ATOM 673 NZ LYS A 112 4.053 20.973 27.621 1.00 0.00 N ATOM 0 H LYS A 112 0.279 16.125 28.734 1.00 0.00 H new ATOM 0 HA LYS A 112 0.560 18.559 30.129 1.00 0.00 H new ATOM 0 HB2 LYS A 112 -0.858 17.805 27.539 1.00 0.00 H new ATOM 0 HB3 LYS A 112 -0.625 19.459 28.069 1.00 0.00 H new ATOM 0 HG2 LYS A 112 1.756 17.564 27.908 1.00 0.00 H new ATOM 0 HG3 LYS A 112 1.171 18.356 26.458 1.00 0.00 H new ATOM 0 HD2 LYS A 112 1.395 20.595 27.651 1.00 0.00 H new ATOM 0 HD3 LYS A 112 2.103 19.756 29.017 1.00 0.00 H new ATOM 0 HE2 LYS A 112 3.909 18.854 27.530 1.00 0.00 H new ATOM 0 HE3 LYS A 112 3.199 19.686 26.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 4.981 20.991 27.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 3.499 21.802 27.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 4.187 20.996 28.652 1.00 0.00 H new ATOM 687 N ALA A 113 -2.446 17.248 30.041 1.00 0.00 N ATOM 688 CA ALA A 113 -3.779 17.373 30.611 1.00 0.00 C ATOM 689 C ALA A 113 -3.669 17.501 32.120 1.00 0.00 C ATOM 690 O ALA A 113 -4.351 18.316 32.739 1.00 0.00 O ATOM 691 CB ALA A 113 -4.616 16.140 30.259 1.00 0.00 C ATOM 0 H ALA A 113 -2.280 16.389 29.516 1.00 0.00 H new ATOM 0 HA ALA A 113 -4.264 18.259 30.202 1.00 0.00 H new ATOM 0 HB1 ALA A 113 -5.612 16.242 30.689 1.00 0.00 H new ATOM 0 HB2 ALA A 113 -4.696 16.052 29.176 1.00 0.00 H new ATOM 0 HB3 ALA A 113 -4.136 15.248 30.661 1.00 0.00 H new ATOM 697 N ILE A 114 -2.790 16.706 32.703 1.00 0.00 N ATOM 698 CA ILE A 114 -2.575 16.752 34.144 1.00 0.00 C ATOM 699 C ILE A 114 -2.019 18.117 34.543 1.00 0.00 C ATOM 700 O ILE A 114 -2.409 18.687 35.560 1.00 0.00 O ATOM 701 CB ILE A 114 -1.603 15.632 34.571 1.00 0.00 C ATOM 702 CG1 ILE A 114 -2.340 14.277 34.651 1.00 0.00 C ATOM 703 CG2 ILE A 114 -0.968 15.960 35.932 1.00 0.00 C ATOM 704 CD1 ILE A 114 -2.536 13.703 33.249 1.00 0.00 C ATOM 0 H ILE A 114 -2.215 16.024 32.208 1.00 0.00 H new ATOM 0 HA ILE A 114 -3.528 16.598 34.651 1.00 0.00 H new ATOM 0 HB ILE A 114 -0.815 15.562 33.821 1.00 0.00 H new ATOM 0 HG12 ILE A 114 -1.768 13.579 35.262 1.00 0.00 H new ATOM 0 HG13 ILE A 114 -3.307 14.408 35.137 1.00 0.00 H new ATOM 0 HG21 ILE A 114 -0.286 15.159 36.217 1.00 0.00 H new ATOM 0 HG22 ILE A 114 -0.417 16.898 35.860 1.00 0.00 H new ATOM 0 HG23 ILE A 114 -1.750 16.056 36.685 1.00 0.00 H new ATOM 0 HD11 ILE A 114 -3.056 12.748 33.316 1.00 0.00 H new ATOM 0 HD12 ILE A 114 -3.127 14.397 32.651 1.00 0.00 H new ATOM 0 HD13 ILE A 114 -1.565 13.554 32.778 1.00 0.00 H new ATOM 716 N ALA A 115 -1.097 18.622 33.743 1.00 0.00 N ATOM 717 CA ALA A 115 -0.482 19.905 34.035 1.00 0.00 C ATOM 718 C ALA A 115 -1.531 21.008 34.065 1.00 0.00 C ATOM 719 O ALA A 115 -1.503 21.885 34.928 1.00 0.00 O ATOM 720 CB ALA A 115 0.567 20.221 32.970 1.00 0.00 C ATOM 0 H ALA A 115 -0.760 18.169 32.894 1.00 0.00 H new ATOM 0 HA ALA A 115 -0.007 19.852 35.015 1.00 0.00 H new ATOM 0 HB1 ALA A 115 1.029 21.184 33.189 1.00 0.00 H new ATOM 0 HB2 ALA A 115 1.331 19.444 32.970 1.00 0.00 H new ATOM 0 HB3 ALA A 115 0.090 20.261 31.991 1.00 0.00 H new ATOM 726 N GLU A 116 -2.460 20.956 33.122 1.00 0.00 N ATOM 727 CA GLU A 116 -3.523 21.951 33.052 1.00 0.00 C ATOM 728 C GLU A 116 -4.469 21.812 34.243 1.00 0.00 C ATOM 729 O GLU A 116 -5.001 22.803 34.744 1.00 0.00 O ATOM 730 CB GLU A 116 -4.304 21.795 31.728 1.00 0.00 C ATOM 731 CG GLU A 116 -3.722 22.726 30.662 1.00 0.00 C ATOM 732 CD GLU A 116 -2.248 22.412 30.440 1.00 0.00 C ATOM 733 OE1 GLU A 116 -1.960 21.357 29.902 1.00 0.00 O ATOM 734 OE2 GLU A 116 -1.428 23.232 30.817 1.00 0.00 O ATOM 0 H GLU A 116 -2.501 20.239 32.397 1.00 0.00 H new ATOM 0 HA GLU A 116 -3.074 22.944 33.085 1.00 0.00 H new ATOM 0 HB2 GLU A 116 -4.253 20.761 31.386 1.00 0.00 H new ATOM 0 HB3 GLU A 116 -5.357 22.026 31.888 1.00 0.00 H new ATOM 0 HG2 GLU A 116 -4.271 22.610 29.728 1.00 0.00 H new ATOM 0 HG3 GLU A 116 -3.838 23.764 30.973 1.00 0.00 H new ATOM 741 N SER A 117 -4.683 20.580 34.682 1.00 0.00 N ATOM 742 CA SER A 117 -5.581 20.340 35.799 1.00 0.00 C ATOM 743 C SER A 117 -5.084 21.054 37.048 1.00 0.00 C ATOM 744 O SER A 117 -5.864 21.664 37.780 1.00 0.00 O ATOM 745 CB SER A 117 -5.671 18.836 36.065 1.00 0.00 C ATOM 746 OG SER A 117 -6.551 18.602 37.156 1.00 0.00 O ATOM 0 H SER A 117 -4.254 19.743 34.288 1.00 0.00 H new ATOM 0 HA SER A 117 -6.568 20.729 35.547 1.00 0.00 H new ATOM 0 HB2 SER A 117 -6.031 18.319 35.176 1.00 0.00 H new ATOM 0 HB3 SER A 117 -4.682 18.435 36.288 1.00 0.00 H new ATOM 0 HG SER A 117 -6.611 17.639 37.327 1.00 0.00 H new ATOM 771 N ASN A 119 -2.923 23.547 36.997 1.00 0.00 N ATOM 772 CA ASN A 119 -2.834 24.965 36.670 1.00 0.00 C ATOM 773 C ASN A 119 -4.198 25.501 36.256 1.00 0.00 C ATOM 774 O ASN A 119 -4.317 26.645 35.820 1.00 0.00 O ATOM 775 CB ASN A 119 -1.832 25.172 35.537 1.00 0.00 C ATOM 776 CG ASN A 119 -0.428 24.794 36.005 1.00 0.00 C ATOM 777 OD1 ASN A 119 0.189 25.559 36.864 1.00 0.00 O flip ATOM 778 ND2 ASN A 119 0.121 23.783 35.569 1.00 0.00 N flip ATOM 0 HA ASN A 119 -2.498 25.508 37.554 1.00 0.00 H new ATOM 0 HB2 ASN A 119 -2.113 24.565 34.677 1.00 0.00 H new ATOM 0 HB3 ASN A 119 -1.848 26.212 35.212 1.00 0.00 H new ATOM 0 HD21 ASN A 119 -0.365 23.188 34.898 1.00 0.00 H new ATOM 0 HD22 ASN A 119 1.062 23.540 35.879 1.00 0.00 H new ATOM 785 N SER A 120 -5.223 24.667 36.399 1.00 0.00 N ATOM 786 CA SER A 120 -6.576 25.071 36.038 1.00 0.00 C ATOM 787 C SER A 120 -7.045 26.222 36.921 1.00 0.00 C ATOM 788 O SER A 120 -6.784 26.241 38.126 1.00 0.00 O ATOM 789 CB SER A 120 -7.531 23.887 36.190 1.00 0.00 C ATOM 790 OG SER A 120 -8.860 24.319 35.930 1.00 0.00 O ATOM 0 H SER A 120 -5.144 23.716 36.759 1.00 0.00 H new ATOM 0 HA SER A 120 -6.572 25.404 35.000 1.00 0.00 H new ATOM 0 HB2 SER A 120 -7.254 23.090 35.500 1.00 0.00 H new ATOM 0 HB3 SER A 120 -7.461 23.475 37.197 1.00 0.00 H new ATOM 0 HG SER A 120 -9.475 23.562 36.025 1.00 0.00 H new ATOM 796 N CYS A 121 -7.735 27.180 36.313 1.00 0.00 N ATOM 797 CA CYS A 121 -8.235 28.334 37.050 1.00 0.00 C ATOM 798 C CYS A 121 -9.454 27.951 37.875 1.00 0.00 C ATOM 799 O CYS A 121 -10.054 26.895 37.669 1.00 0.00 O ATOM 800 CB CYS A 121 -8.604 29.456 36.077 1.00 0.00 C ATOM 801 SG CYS A 121 -10.056 28.965 35.115 1.00 0.00 S ATOM 0 H CYS A 121 -7.960 27.181 35.318 1.00 0.00 H new ATOM 0 HA CYS A 121 -7.450 28.682 37.722 1.00 0.00 H new ATOM 0 HB2 CYS A 121 -8.812 30.375 36.626 1.00 0.00 H new ATOM 0 HB3 CYS A 121 -7.767 29.665 35.411 1.00 0.00 H new ATOM 0 HG CYS A 121 -10.372 29.918 34.289 1.00 0.00 H new ATOM 807 N ARG A 122 -9.811 28.812 38.816 1.00 0.00 N ATOM 808 CA ARG A 122 -10.956 28.548 39.672 1.00 0.00 C ATOM 809 C ARG A 122 -12.260 28.666 38.882 1.00 0.00 C ATOM 810 O ARG A 122 -12.347 29.445 37.933 1.00 0.00 O ATOM 811 CB ARG A 122 -10.985 29.542 40.840 1.00 0.00 C ATOM 812 CG ARG A 122 -10.873 30.996 40.312 1.00 0.00 C ATOM 813 CD ARG A 122 -9.450 31.516 40.512 1.00 0.00 C ATOM 814 NE ARG A 122 -9.336 32.870 40.004 1.00 0.00 N ATOM 815 CZ ARG A 122 -8.201 33.542 40.117 1.00 0.00 C ATOM 816 NH1 ARG A 122 -7.168 32.988 40.693 1.00 0.00 N ATOM 817 NH2 ARG A 122 -8.119 34.756 39.653 1.00 0.00 N ATOM 0 H ARG A 122 -9.329 29.691 39.005 1.00 0.00 H new ATOM 0 HA ARG A 122 -10.862 27.533 40.057 1.00 0.00 H new ATOM 0 HB2 ARG A 122 -11.910 29.423 41.405 1.00 0.00 H new ATOM 0 HB3 ARG A 122 -10.164 29.332 41.525 1.00 0.00 H new ATOM 0 HG2 ARG A 122 -11.136 31.029 39.255 1.00 0.00 H new ATOM 0 HG3 ARG A 122 -11.581 31.638 40.837 1.00 0.00 H new ATOM 0 HD2 ARG A 122 -9.192 31.494 41.571 1.00 0.00 H new ATOM 0 HD3 ARG A 122 -8.742 30.866 39.998 1.00 0.00 H new ATOM 0 HE ARG A 122 -10.139 33.309 39.555 1.00 0.00 H new ATOM 0 HH11 ARG A 122 -7.236 32.037 41.056 1.00 0.00 H new ATOM 0 HH12 ARG A 122 -6.294 33.506 40.780 1.00 0.00 H new ATOM 0 HH21 ARG A 122 -8.928 35.186 39.204 1.00 0.00 H new ATOM 0 HH22 ARG A 122 -7.246 35.277 39.738 1.00 0.00 H new ATOM 831 N PRO A 123 -13.274 27.923 39.258 1.00 0.00 N ATOM 832 CA PRO A 123 -14.601 27.962 38.570 1.00 0.00 C ATOM 833 C PRO A 123 -15.334 29.283 38.803 1.00 0.00 C ATOM 834 O PRO A 123 -15.103 29.971 39.797 1.00 0.00 O ATOM 835 CB PRO A 123 -15.364 26.779 39.197 1.00 0.00 C ATOM 836 CG PRO A 123 -14.738 26.591 40.542 1.00 0.00 C ATOM 837 CD PRO A 123 -13.269 26.954 40.370 1.00 0.00 C ATOM 0 HA PRO A 123 -14.508 27.887 37.487 1.00 0.00 H new ATOM 0 HB2 PRO A 123 -16.429 26.996 39.283 1.00 0.00 H new ATOM 0 HB3 PRO A 123 -15.270 25.880 38.588 1.00 0.00 H new ATOM 0 HG2 PRO A 123 -15.214 27.228 41.287 1.00 0.00 H new ATOM 0 HG3 PRO A 123 -14.849 25.562 40.885 1.00 0.00 H new ATOM 0 HD2 PRO A 123 -12.856 27.391 41.279 1.00 0.00 H new ATOM 0 HD3 PRO A 123 -12.665 26.078 40.134 1.00 0.00 H new ATOM 845 N SER A 124 -16.216 29.628 37.871 1.00 0.00 N ATOM 846 CA SER A 124 -16.981 30.864 37.977 1.00 0.00 C ATOM 847 C SER A 124 -17.976 30.779 39.128 1.00 0.00 C ATOM 848 O SER A 124 -18.303 29.690 39.598 1.00 0.00 O ATOM 849 CB SER A 124 -17.733 31.126 36.673 1.00 0.00 C ATOM 850 OG SER A 124 -18.753 30.148 36.517 1.00 0.00 O ATOM 0 H SER A 124 -16.418 29.073 37.039 1.00 0.00 H new ATOM 0 HA SER A 124 -16.287 31.683 38.168 1.00 0.00 H new ATOM 0 HB2 SER A 124 -18.169 32.125 36.685 1.00 0.00 H new ATOM 0 HB3 SER A 124 -17.045 31.089 35.829 1.00 0.00 H new ATOM 0 HG SER A 124 -19.240 30.313 35.682 1.00 0.00 H new ATOM 856 N ASP A 125 -18.449 31.937 39.579 1.00 0.00 N ATOM 857 CA ASP A 125 -19.404 31.986 40.680 1.00 0.00 C ATOM 858 C ASP A 125 -20.757 31.426 40.247 1.00 0.00 C ATOM 859 O ASP A 125 -21.052 31.341 39.056 1.00 0.00 O ATOM 860 CB ASP A 125 -19.576 33.426 41.159 1.00 0.00 C ATOM 861 CG ASP A 125 -18.318 33.885 41.891 1.00 0.00 C ATOM 862 OD1 ASP A 125 -17.495 33.038 42.199 1.00 0.00 O ATOM 863 OD2 ASP A 125 -18.198 35.074 42.131 1.00 0.00 O ATOM 0 H ASP A 125 -18.188 32.848 39.202 1.00 0.00 H new ATOM 0 HA ASP A 125 -19.017 31.375 41.496 1.00 0.00 H new ATOM 0 HB2 ASP A 125 -19.772 34.080 40.309 1.00 0.00 H new ATOM 0 HB3 ASP A 125 -20.439 33.497 41.821 1.00 0.00 H new ATOM 868 N ALA A 126 -21.576 31.045 41.222 1.00 0.00 N ATOM 869 CA ALA A 126 -22.895 30.496 40.926 1.00 0.00 C ATOM 870 C ALA A 126 -23.733 31.509 40.153 1.00 0.00 C ATOM 871 O ALA A 126 -24.654 31.143 39.424 1.00 0.00 O ATOM 872 CB ALA A 126 -23.613 30.129 42.228 1.00 0.00 C ATOM 0 H ALA A 126 -21.353 31.105 42.215 1.00 0.00 H new ATOM 0 HA ALA A 126 -22.767 29.602 40.316 1.00 0.00 H new ATOM 0 HB1 ALA A 126 -24.597 29.720 41.998 1.00 0.00 H new ATOM 0 HB2 ALA A 126 -23.028 29.385 42.769 1.00 0.00 H new ATOM 0 HB3 ALA A 126 -23.726 31.020 42.845 1.00 0.00 H new ATOM 878 N SER A 127 -23.403 32.786 40.320 1.00 0.00 N ATOM 879 CA SER A 127 -24.124 33.852 39.634 1.00 0.00 C ATOM 880 C SER A 127 -23.639 33.992 38.195 1.00 0.00 C ATOM 881 O SER A 127 -24.183 34.781 37.426 1.00 0.00 O ATOM 882 CB SER A 127 -23.934 35.177 40.368 1.00 0.00 C ATOM 883 OG SER A 127 -22.571 35.572 40.283 1.00 0.00 O ATOM 0 H SER A 127 -22.644 33.107 40.922 1.00 0.00 H new ATOM 0 HA SER A 127 -25.183 33.593 39.625 1.00 0.00 H new ATOM 0 HB2 SER A 127 -24.574 35.943 39.930 1.00 0.00 H new ATOM 0 HB3 SER A 127 -24.230 35.073 41.412 1.00 0.00 H new ATOM 0 HG SER A 127 -22.413 36.332 40.881 1.00 0.00 H new ATOM 889 N ALA A 128 -22.610 33.223 37.841 1.00 0.00 N ATOM 890 CA ALA A 128 -22.052 33.265 36.491 1.00 0.00 C ATOM 891 C ALA A 128 -21.119 34.462 36.335 1.00 0.00 C ATOM 892 O ALA A 128 -20.613 34.729 35.245 1.00 0.00 O ATOM 893 CB ALA A 128 -23.186 33.344 35.450 1.00 0.00 C ATOM 0 H ALA A 128 -22.147 32.565 38.469 1.00 0.00 H new ATOM 0 HA ALA A 128 -21.480 32.352 36.326 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -22.758 33.375 34.448 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -23.828 32.468 35.544 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -23.775 34.245 35.621 1.00 0.00 H new ATOM 899 N THR A 129 -20.892 35.178 37.432 1.00 0.00 N ATOM 900 CA THR A 129 -20.017 36.341 37.402 1.00 0.00 C ATOM 901 C THR A 129 -18.560 35.919 37.555 1.00 0.00 C ATOM 902 O THR A 129 -18.263 34.861 38.122 1.00 0.00 O ATOM 903 CB THR A 129 -20.398 37.306 38.528 1.00 0.00 C ATOM 904 OG1 THR A 129 -20.207 36.665 39.781 1.00 0.00 O ATOM 905 CG2 THR A 129 -21.866 37.713 38.377 1.00 0.00 C ATOM 0 H THR A 129 -21.299 34.974 38.345 1.00 0.00 H new ATOM 0 HA THR A 129 -20.136 36.841 36.441 1.00 0.00 H new ATOM 0 HB THR A 129 -19.770 38.196 38.476 1.00 0.00 H new ATOM 0 HG1 THR A 129 -20.925 36.014 39.928 1.00 0.00 H new ATOM 0 HG21 THR A 129 -22.137 38.400 39.179 1.00 0.00 H new ATOM 0 HG22 THR A 129 -22.010 38.203 37.414 1.00 0.00 H new ATOM 0 HG23 THR A 129 -22.497 36.826 38.430 1.00 0.00 H new