USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 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 Single : A 84 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 90 LYS NZ :NH3+ 163:sc= -0.0286 (180deg=-0.343) USER MOD Single : A 91 MET CE :methyl 136:sc= -0.116 (180deg=-1.01) USER MOD Single : A 92 SER OG : rot -36:sc= 1.11 USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 SER OG : rot 74:sc= 0.259 USER MOD Single : A 119 ASN : amide:sc= -0.0587 K(o=-0.059,f=-1.4!) USER MOD Single : A 120 SER OG : rot 70:sc= 1.29 USER MOD Single : A 121 CYS SG : rot 180:sc= 0.00224 USER MOD Single : A 124 SER OG : rot 180:sc= 0 USER MOD Single : A 127 SER OG : rot 180:sc= 0 USER MOD Single : A 129 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N GLU A 82 15.908 -13.197 -5.784 1.00 0.00 N ATOM 185 CA GLU A 82 16.548 -11.979 -5.306 1.00 0.00 C ATOM 186 C GLU A 82 15.537 -10.840 -5.262 1.00 0.00 C ATOM 187 O GLU A 82 15.483 -10.087 -4.290 1.00 0.00 O ATOM 188 CB GLU A 82 17.697 -11.601 -6.248 1.00 0.00 C ATOM 189 CG GLU A 82 18.395 -10.333 -5.739 1.00 0.00 C ATOM 190 CD GLU A 82 19.589 -10.003 -6.630 1.00 0.00 C ATOM 191 OE1 GLU A 82 19.795 -10.715 -7.599 1.00 0.00 O ATOM 192 OE2 GLU A 82 20.282 -9.046 -6.329 1.00 0.00 O ATOM 0 HA GLU A 82 16.936 -12.152 -4.302 1.00 0.00 H new ATOM 0 HB2 GLU A 82 18.413 -12.421 -6.310 1.00 0.00 H new ATOM 0 HB3 GLU A 82 17.314 -11.436 -7.255 1.00 0.00 H new ATOM 0 HG2 GLU A 82 17.693 -9.499 -5.733 1.00 0.00 H new ATOM 0 HG3 GLU A 82 18.727 -10.478 -4.711 1.00 0.00 H new ATOM 199 N GLU A 83 14.732 -10.721 -6.310 1.00 0.00 N ATOM 200 CA GLU A 83 13.726 -9.669 -6.363 1.00 0.00 C ATOM 201 C GLU A 83 12.681 -9.864 -5.268 1.00 0.00 C ATOM 202 O GLU A 83 12.278 -8.910 -4.604 1.00 0.00 O ATOM 203 CB GLU A 83 13.041 -9.670 -7.733 1.00 0.00 C ATOM 204 CG GLU A 83 12.126 -8.446 -7.863 1.00 0.00 C ATOM 205 CD GLU A 83 10.816 -8.676 -7.112 1.00 0.00 C ATOM 206 OE1 GLU A 83 10.403 -9.819 -7.011 1.00 0.00 O ATOM 207 OE2 GLU A 83 10.246 -7.701 -6.650 1.00 0.00 O ATOM 0 H GLU A 83 14.755 -11.332 -7.126 1.00 0.00 H new ATOM 0 HA GLU A 83 14.223 -8.712 -6.205 1.00 0.00 H new ATOM 0 HB2 GLU A 83 13.791 -9.659 -8.524 1.00 0.00 H new ATOM 0 HB3 GLU A 83 12.460 -10.584 -7.857 1.00 0.00 H new ATOM 0 HG2 GLU A 83 12.630 -7.564 -7.466 1.00 0.00 H new ATOM 0 HG3 GLU A 83 11.919 -8.249 -8.915 1.00 0.00 H new ATOM 214 N GLN A 84 12.248 -11.109 -5.083 1.00 0.00 N ATOM 215 CA GLN A 84 11.250 -11.418 -4.064 1.00 0.00 C ATOM 216 C GLN A 84 11.800 -11.134 -2.672 1.00 0.00 C ATOM 217 O GLN A 84 11.091 -10.627 -1.802 1.00 0.00 O ATOM 218 CB GLN A 84 10.835 -12.887 -4.167 1.00 0.00 C ATOM 219 CG GLN A 84 10.025 -13.100 -5.448 1.00 0.00 C ATOM 220 CD GLN A 84 9.670 -14.574 -5.601 1.00 0.00 C ATOM 221 OE1 GLN A 84 10.334 -15.301 -6.338 1.00 0.00 O ATOM 222 NE2 GLN A 84 8.660 -15.064 -4.936 1.00 0.00 N ATOM 0 H GLN A 84 12.570 -11.914 -5.621 1.00 0.00 H new ATOM 0 HA GLN A 84 10.379 -10.785 -4.231 1.00 0.00 H new ATOM 0 HB2 GLN A 84 11.718 -13.526 -4.172 1.00 0.00 H new ATOM 0 HB3 GLN A 84 10.242 -13.170 -3.298 1.00 0.00 H new ATOM 0 HG2 GLN A 84 9.116 -12.500 -5.417 1.00 0.00 H new ATOM 0 HG3 GLN A 84 10.599 -12.764 -6.311 1.00 0.00 H new ATOM 0 HE21 GLN A 84 8.110 -14.460 -4.325 1.00 0.00 H new ATOM 0 HE22 GLN A 84 8.420 -16.051 -5.027 1.00 0.00 H new ATOM 231 N PHE A 85 13.068 -11.467 -2.469 1.00 0.00 N ATOM 232 CA PHE A 85 13.709 -11.247 -1.179 1.00 0.00 C ATOM 233 C PHE A 85 13.750 -9.756 -0.857 1.00 0.00 C ATOM 234 O PHE A 85 13.478 -9.344 0.271 1.00 0.00 O ATOM 235 CB PHE A 85 15.128 -11.819 -1.197 1.00 0.00 C ATOM 236 CG PHE A 85 15.719 -11.744 0.192 1.00 0.00 C ATOM 237 CD1 PHE A 85 15.194 -12.548 1.210 1.00 0.00 C ATOM 238 CD2 PHE A 85 16.790 -10.882 0.463 1.00 0.00 C ATOM 239 CE1 PHE A 85 15.736 -12.490 2.499 1.00 0.00 C ATOM 240 CE2 PHE A 85 17.333 -10.824 1.753 1.00 0.00 C ATOM 241 CZ PHE A 85 16.805 -11.628 2.772 1.00 0.00 C ATOM 0 H PHE A 85 13.670 -11.888 -3.176 1.00 0.00 H new ATOM 0 HA PHE A 85 13.131 -11.756 -0.408 1.00 0.00 H new ATOM 0 HB2 PHE A 85 15.110 -12.853 -1.541 1.00 0.00 H new ATOM 0 HB3 PHE A 85 15.748 -11.260 -1.898 1.00 0.00 H new ATOM 0 HD1 PHE A 85 14.370 -13.214 1.001 1.00 0.00 H new ATOM 0 HD2 PHE A 85 17.197 -10.262 -0.323 1.00 0.00 H new ATOM 0 HE1 PHE A 85 15.329 -13.111 3.284 1.00 0.00 H new ATOM 0 HE2 PHE A 85 18.158 -10.160 1.962 1.00 0.00 H new ATOM 0 HZ PHE A 85 17.222 -11.583 3.767 1.00 0.00 H new ATOM 251 N ALA A 86 14.090 -8.949 -1.857 1.00 0.00 N ATOM 252 CA ALA A 86 14.159 -7.504 -1.671 1.00 0.00 C ATOM 253 C ALA A 86 12.793 -6.948 -1.281 1.00 0.00 C ATOM 254 O ALA A 86 12.689 -6.066 -0.428 1.00 0.00 O ATOM 255 CB ALA A 86 14.629 -6.832 -2.962 1.00 0.00 C ATOM 0 H ALA A 86 14.321 -9.268 -2.798 1.00 0.00 H new ATOM 0 HA ALA A 86 14.869 -7.295 -0.871 1.00 0.00 H new ATOM 0 HB1 ALA A 86 14.678 -5.753 -2.814 1.00 0.00 H new ATOM 0 HB2 ALA A 86 15.617 -7.207 -3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 86 13.927 -7.057 -3.765 1.00 0.00 H new ATOM 261 N LEU A 87 11.743 -7.470 -1.910 1.00 0.00 N ATOM 262 CA LEU A 87 10.389 -7.016 -1.618 1.00 0.00 C ATOM 263 C LEU A 87 10.034 -7.295 -0.162 1.00 0.00 C ATOM 264 O LEU A 87 9.425 -6.463 0.509 1.00 0.00 O ATOM 265 CB LEU A 87 9.383 -7.719 -2.541 1.00 0.00 C ATOM 266 CG LEU A 87 7.953 -7.246 -2.231 1.00 0.00 C ATOM 267 CD1 LEU A 87 7.836 -5.727 -2.444 1.00 0.00 C ATOM 268 CD2 LEU A 87 6.974 -7.977 -3.159 1.00 0.00 C ATOM 0 H LEU A 87 11.804 -8.201 -2.619 1.00 0.00 H new ATOM 0 HA LEU A 87 10.343 -5.941 -1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 87 9.625 -7.508 -3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 87 9.452 -8.799 -2.410 1.00 0.00 H new ATOM 0 HG LEU A 87 7.716 -7.470 -1.191 1.00 0.00 H new ATOM 0 HD11 LEU A 87 6.819 -5.406 -2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 87 8.532 -5.212 -1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 87 8.074 -5.485 -3.480 1.00 0.00 H new ATOM 0 HD21 LEU A 87 5.957 -7.648 -2.947 1.00 0.00 H new ATOM 0 HD22 LEU A 87 7.219 -7.751 -4.197 1.00 0.00 H new ATOM 0 HD23 LEU A 87 7.050 -9.052 -2.994 1.00 0.00 H new ATOM 280 N ALA A 88 10.407 -8.475 0.316 1.00 0.00 N ATOM 281 CA ALA A 88 10.106 -8.853 1.690 1.00 0.00 C ATOM 282 C ALA A 88 10.755 -7.876 2.665 1.00 0.00 C ATOM 283 O ALA A 88 10.157 -7.504 3.676 1.00 0.00 O ATOM 284 CB ALA A 88 10.622 -10.267 1.963 1.00 0.00 C ATOM 0 H ALA A 88 10.913 -9.180 -0.221 1.00 0.00 H new ATOM 0 HA ALA A 88 9.025 -8.826 1.830 1.00 0.00 H new ATOM 0 HB1 ALA A 88 10.394 -10.545 2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.139 -10.968 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 88 11.701 -10.297 1.809 1.00 0.00 H new ATOM 290 N LEU A 89 11.972 -7.458 2.350 1.00 0.00 N ATOM 291 CA LEU A 89 12.686 -6.516 3.203 1.00 0.00 C ATOM 292 C LEU A 89 11.954 -5.180 3.259 1.00 0.00 C ATOM 293 O LEU A 89 11.870 -4.550 4.313 1.00 0.00 O ATOM 294 CB LEU A 89 14.105 -6.305 2.671 1.00 0.00 C ATOM 295 CG LEU A 89 14.936 -7.581 2.870 1.00 0.00 C ATOM 296 CD1 LEU A 89 16.268 -7.437 2.125 1.00 0.00 C ATOM 297 CD2 LEU A 89 15.203 -7.825 4.370 1.00 0.00 C ATOM 0 H LEU A 89 12.483 -7.752 1.518 1.00 0.00 H new ATOM 0 HA LEU A 89 12.734 -6.930 4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 89 14.071 -6.045 1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 89 14.576 -5.470 3.189 1.00 0.00 H new ATOM 0 HG LEU A 89 14.381 -8.431 2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 89 16.862 -8.341 2.263 1.00 0.00 H new ATOM 0 HD12 LEU A 89 16.076 -7.288 1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 89 16.814 -6.580 2.519 1.00 0.00 H new ATOM 0 HD21 LEU A 89 15.793 -8.733 4.491 1.00 0.00 H new ATOM 0 HD22 LEU A 89 15.750 -6.979 4.785 1.00 0.00 H new ATOM 0 HD23 LEU A 89 14.254 -7.936 4.895 1.00 0.00 H new ATOM 309 N LYS A 90 11.417 -4.753 2.122 1.00 0.00 N ATOM 310 CA LYS A 90 10.702 -3.486 2.067 1.00 0.00 C ATOM 311 C LYS A 90 9.484 -3.526 2.982 1.00 0.00 C ATOM 312 O LYS A 90 9.178 -2.549 3.665 1.00 0.00 O ATOM 313 CB LYS A 90 10.255 -3.210 0.631 1.00 0.00 C ATOM 314 CG LYS A 90 11.476 -2.891 -0.233 1.00 0.00 C ATOM 315 CD LYS A 90 11.026 -2.603 -1.667 1.00 0.00 C ATOM 316 CE LYS A 90 12.233 -2.189 -2.511 1.00 0.00 C ATOM 317 NZ LYS A 90 13.193 -3.325 -2.604 1.00 0.00 N ATOM 0 H LYS A 90 11.462 -5.258 1.237 1.00 0.00 H new ATOM 0 HA LYS A 90 11.369 -2.691 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 90 9.729 -4.077 0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 90 9.555 -2.375 0.611 1.00 0.00 H new ATOM 0 HG2 LYS A 90 12.007 -2.030 0.173 1.00 0.00 H new ATOM 0 HG3 LYS A 90 12.172 -3.729 -0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 90 10.556 -3.488 -2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 90 10.277 -1.811 -1.672 1.00 0.00 H new ATOM 0 HE2 LYS A 90 11.907 -1.893 -3.508 1.00 0.00 H new ATOM 0 HE3 LYS A 90 12.721 -1.323 -2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 13.853 -3.158 -3.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 13.726 -3.403 -1.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 12.670 -4.208 -2.772 1.00 0.00 H new ATOM 331 N MET A 91 8.796 -4.657 3.002 1.00 0.00 N ATOM 332 CA MET A 91 7.624 -4.805 3.853 1.00 0.00 C ATOM 333 C MET A 91 8.021 -4.800 5.330 1.00 0.00 C ATOM 334 O MET A 91 7.330 -4.221 6.166 1.00 0.00 O ATOM 335 CB MET A 91 6.893 -6.103 3.516 1.00 0.00 C ATOM 336 CG MET A 91 5.615 -6.202 4.351 1.00 0.00 C ATOM 337 SD MET A 91 4.695 -7.685 3.864 1.00 0.00 S ATOM 338 CE MET A 91 5.859 -8.914 4.509 1.00 0.00 C ATOM 0 H MET A 91 9.025 -5.480 2.444 1.00 0.00 H new ATOM 0 HA MET A 91 6.960 -3.960 3.671 1.00 0.00 H new ATOM 0 HB2 MET A 91 6.649 -6.130 2.454 1.00 0.00 H new ATOM 0 HB3 MET A 91 7.538 -6.958 3.717 1.00 0.00 H new ATOM 0 HG2 MET A 91 5.862 -6.245 5.412 1.00 0.00 H new ATOM 0 HG3 MET A 91 5.001 -5.314 4.203 1.00 0.00 H new ATOM 0 HE1 MET A 91 5.309 -9.698 5.030 1.00 0.00 H new ATOM 0 HE2 MET A 91 6.421 -9.352 3.684 1.00 0.00 H new ATOM 0 HE3 MET A 91 6.549 -8.433 5.203 1.00 0.00 H new ATOM 348 N SER A 92 9.132 -5.468 5.640 1.00 0.00 N ATOM 349 CA SER A 92 9.606 -5.556 7.022 1.00 0.00 C ATOM 350 C SER A 92 9.946 -4.172 7.568 1.00 0.00 C ATOM 351 O SER A 92 9.843 -3.927 8.773 1.00 0.00 O ATOM 352 CB SER A 92 10.846 -6.448 7.085 1.00 0.00 C ATOM 353 OG SER A 92 11.959 -5.744 6.548 1.00 0.00 O ATOM 0 H SER A 92 9.717 -5.953 4.959 1.00 0.00 H new ATOM 0 HA SER A 92 8.811 -5.985 7.632 1.00 0.00 H new ATOM 0 HB2 SER A 92 11.048 -6.738 8.116 1.00 0.00 H new ATOM 0 HB3 SER A 92 10.676 -7.366 6.523 1.00 0.00 H new ATOM 0 HG SER A 92 11.664 -5.191 5.794 1.00 0.00 H new ATOM 359 N GLU A 93 10.333 -3.264 6.680 1.00 0.00 N ATOM 360 CA GLU A 93 10.668 -1.901 7.086 1.00 0.00 C ATOM 361 C GLU A 93 9.453 -1.214 7.695 1.00 0.00 C ATOM 362 O GLU A 93 9.577 -0.433 8.637 1.00 0.00 O ATOM 363 CB GLU A 93 11.174 -1.097 5.887 1.00 0.00 C ATOM 364 CG GLU A 93 12.571 -1.585 5.498 1.00 0.00 C ATOM 365 CD GLU A 93 12.971 -0.996 4.150 1.00 0.00 C ATOM 366 OE1 GLU A 93 12.091 -0.540 3.439 1.00 0.00 O ATOM 367 OE2 GLU A 93 14.153 -1.010 3.846 1.00 0.00 O ATOM 0 H GLU A 93 10.423 -3.443 5.680 1.00 0.00 H new ATOM 0 HA GLU A 93 11.457 -1.951 7.836 1.00 0.00 H new ATOM 0 HB2 GLU A 93 10.490 -1.210 5.045 1.00 0.00 H new ATOM 0 HB3 GLU A 93 11.204 -0.036 6.134 1.00 0.00 H new ATOM 0 HG2 GLU A 93 13.293 -1.293 6.261 1.00 0.00 H new ATOM 0 HG3 GLU A 93 12.584 -2.674 5.447 1.00 0.00 H new ATOM 573 N GLU A 107 -0.007 5.331 21.351 1.00 0.00 N ATOM 574 CA GLU A 107 0.479 5.655 22.685 1.00 0.00 C ATOM 575 C GLU A 107 0.639 7.159 22.850 1.00 0.00 C ATOM 576 O GLU A 107 0.361 7.709 23.914 1.00 0.00 O ATOM 577 CB GLU A 107 1.820 4.968 22.941 1.00 0.00 C ATOM 578 CG GLU A 107 1.603 3.460 23.082 1.00 0.00 C ATOM 579 CD GLU A 107 2.945 2.755 23.239 1.00 0.00 C ATOM 580 OE1 GLU A 107 3.907 3.213 22.645 1.00 0.00 O ATOM 581 OE2 GLU A 107 2.994 1.773 23.963 1.00 0.00 O ATOM 0 HA GLU A 107 -0.254 5.297 23.408 1.00 0.00 H new ATOM 0 HB2 GLU A 107 2.508 5.172 22.120 1.00 0.00 H new ATOM 0 HB3 GLU A 107 2.278 5.366 23.847 1.00 0.00 H new ATOM 0 HG2 GLU A 107 0.971 3.254 23.946 1.00 0.00 H new ATOM 0 HG3 GLU A 107 1.081 3.076 22.206 1.00 0.00 H new ATOM 588 N GLU A 108 1.101 7.821 21.795 1.00 0.00 N ATOM 589 CA GLU A 108 1.301 9.262 21.854 1.00 0.00 C ATOM 590 C GLU A 108 -0.025 9.977 22.097 1.00 0.00 C ATOM 591 O GLU A 108 -0.089 10.936 22.866 1.00 0.00 O ATOM 592 CB GLU A 108 1.903 9.754 20.537 1.00 0.00 C ATOM 593 CG GLU A 108 3.331 9.227 20.404 1.00 0.00 C ATOM 594 CD GLU A 108 3.939 9.686 19.083 1.00 0.00 C ATOM 595 OE1 GLU A 108 3.236 10.330 18.321 1.00 0.00 O ATOM 596 OE2 GLU A 108 5.098 9.382 18.851 1.00 0.00 O ATOM 0 H GLU A 108 1.341 7.390 20.902 1.00 0.00 H new ATOM 0 HA GLU A 108 1.980 9.483 22.677 1.00 0.00 H new ATOM 0 HB2 GLU A 108 1.298 9.412 19.697 1.00 0.00 H new ATOM 0 HB3 GLU A 108 1.901 10.844 20.508 1.00 0.00 H new ATOM 0 HG2 GLU A 108 3.938 9.585 21.236 1.00 0.00 H new ATOM 0 HG3 GLU A 108 3.331 8.138 20.454 1.00 0.00 H new ATOM 603 N LEU A 109 -1.080 9.504 21.442 1.00 0.00 N ATOM 604 CA LEU A 109 -2.397 10.113 21.607 1.00 0.00 C ATOM 605 C LEU A 109 -2.890 9.966 23.048 1.00 0.00 C ATOM 606 O LEU A 109 -3.374 10.927 23.648 1.00 0.00 O ATOM 607 CB LEU A 109 -3.396 9.453 20.636 1.00 0.00 C ATOM 608 CG LEU A 109 -3.435 10.211 19.294 1.00 0.00 C ATOM 609 CD1 LEU A 109 -4.133 11.577 19.461 1.00 0.00 C ATOM 610 CD2 LEU A 109 -2.000 10.417 18.775 1.00 0.00 C ATOM 0 H LEU A 109 -1.052 8.712 20.800 1.00 0.00 H new ATOM 0 HA LEU A 109 -2.320 11.177 21.382 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -3.112 8.415 20.465 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -4.391 9.442 21.082 1.00 0.00 H new ATOM 0 HG LEU A 109 -4.001 9.620 18.574 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -4.150 12.096 18.503 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -5.154 11.424 19.809 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -3.588 12.177 20.189 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -2.030 10.953 17.826 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -1.430 10.996 19.501 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -1.523 9.448 18.629 1.00 0.00 H new ATOM 622 N LEU A 110 -2.765 8.769 23.601 1.00 0.00 N ATOM 623 CA LEU A 110 -3.200 8.535 24.968 1.00 0.00 C ATOM 624 C LEU A 110 -2.343 9.352 25.934 1.00 0.00 C ATOM 625 O LEU A 110 -2.851 9.938 26.889 1.00 0.00 O ATOM 626 CB LEU A 110 -3.105 7.036 25.294 1.00 0.00 C ATOM 627 CG LEU A 110 -4.421 6.332 24.936 1.00 0.00 C ATOM 628 CD1 LEU A 110 -4.760 6.574 23.462 1.00 0.00 C ATOM 629 CD2 LEU A 110 -4.270 4.831 25.187 1.00 0.00 C ATOM 0 H LEU A 110 -2.371 7.954 23.131 1.00 0.00 H new ATOM 0 HA LEU A 110 -4.238 8.850 25.076 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -2.281 6.587 24.739 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -2.888 6.900 26.353 1.00 0.00 H new ATOM 0 HG LEU A 110 -5.225 6.731 25.554 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -5.695 6.071 23.216 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -4.866 7.644 23.284 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -3.960 6.179 22.835 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -5.202 4.324 24.935 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -3.464 4.438 24.568 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -4.037 4.659 26.238 1.00 0.00 H new ATOM 641 N ARG A 111 -1.041 9.388 25.675 1.00 0.00 N ATOM 642 CA ARG A 111 -0.136 10.141 26.530 1.00 0.00 C ATOM 643 C ARG A 111 -0.507 11.620 26.515 1.00 0.00 C ATOM 644 O ARG A 111 -0.542 12.274 27.557 1.00 0.00 O ATOM 645 CB ARG A 111 1.303 9.963 26.045 1.00 0.00 C ATOM 646 CG ARG A 111 2.256 10.661 27.016 1.00 0.00 C ATOM 647 CD ARG A 111 3.698 10.444 26.558 1.00 0.00 C ATOM 648 NE ARG A 111 4.620 11.089 27.485 1.00 0.00 N ATOM 649 CZ ARG A 111 5.934 11.026 27.300 1.00 0.00 C ATOM 650 NH1 ARG A 111 6.418 10.382 26.274 1.00 0.00 N ATOM 651 NH2 ARG A 111 6.740 11.609 28.145 1.00 0.00 N ATOM 0 H ARG A 111 -0.595 8.912 24.891 1.00 0.00 H new ATOM 0 HA ARG A 111 -0.221 9.766 27.550 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.547 8.903 25.977 1.00 0.00 H new ATOM 0 HB3 ARG A 111 1.416 10.380 25.044 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.033 11.727 27.058 1.00 0.00 H new ATOM 0 HG3 ARG A 111 2.120 10.267 28.023 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.913 9.377 26.502 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.834 10.850 25.556 1.00 0.00 H new ATOM 0 HE ARG A 111 4.250 11.597 28.289 1.00 0.00 H new ATOM 0 HH11 ARG A 111 5.788 9.927 25.614 1.00 0.00 H new ATOM 0 HH12 ARG A 111 7.427 10.334 26.132 1.00 0.00 H new ATOM 0 HH21 ARG A 111 6.361 12.113 28.947 1.00 0.00 H new ATOM 0 HH22 ARG A 111 7.749 11.561 28.003 1.00 0.00 H new ATOM 665 N LYS A 112 -0.789 12.138 25.324 1.00 0.00 N ATOM 666 CA LYS A 112 -1.164 13.537 25.176 1.00 0.00 C ATOM 667 C LYS A 112 -2.455 13.831 25.930 1.00 0.00 C ATOM 668 O LYS A 112 -2.581 14.866 26.583 1.00 0.00 O ATOM 669 CB LYS A 112 -1.330 13.882 23.694 1.00 0.00 C ATOM 670 CG LYS A 112 -1.707 15.359 23.544 1.00 0.00 C ATOM 671 CD LYS A 112 -1.802 15.714 22.060 1.00 0.00 C ATOM 672 CE LYS A 112 -2.211 17.180 21.917 1.00 0.00 C ATOM 673 NZ LYS A 112 -2.284 17.536 20.474 1.00 0.00 N ATOM 0 H LYS A 112 -0.765 11.611 24.451 1.00 0.00 H new ATOM 0 HA LYS A 112 -0.371 14.154 25.598 1.00 0.00 H new ATOM 0 HB2 LYS A 112 -0.403 13.677 23.158 1.00 0.00 H new ATOM 0 HB3 LYS A 112 -2.101 13.253 23.249 1.00 0.00 H new ATOM 0 HG2 LYS A 112 -2.659 15.554 24.037 1.00 0.00 H new ATOM 0 HG3 LYS A 112 -0.961 15.987 24.032 1.00 0.00 H new ATOM 0 HD2 LYS A 112 -0.843 15.543 21.571 1.00 0.00 H new ATOM 0 HD3 LYS A 112 -2.531 15.071 21.566 1.00 0.00 H new ATOM 0 HE2 LYS A 112 -3.177 17.347 22.393 1.00 0.00 H new ATOM 0 HE3 LYS A 112 -1.490 17.821 22.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 -2.562 18.533 20.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 -1.353 17.391 20.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 -2.988 16.932 20.003 1.00 0.00 H new ATOM 687 N ALA A 113 -3.415 12.920 25.829 1.00 0.00 N ATOM 688 CA ALA A 113 -4.694 13.107 26.502 1.00 0.00 C ATOM 689 C ALA A 113 -4.492 13.200 28.010 1.00 0.00 C ATOM 690 O ALA A 113 -5.117 14.023 28.678 1.00 0.00 O ATOM 691 CB ALA A 113 -5.622 11.933 26.182 1.00 0.00 C ATOM 0 H ALA A 113 -3.335 12.055 25.295 1.00 0.00 H new ATOM 0 HA ALA A 113 -5.143 14.035 26.148 1.00 0.00 H new ATOM 0 HB1 ALA A 113 -6.577 12.076 26.687 1.00 0.00 H new ATOM 0 HB2 ALA A 113 -5.785 11.881 25.105 1.00 0.00 H new ATOM 0 HB3 ALA A 113 -5.166 11.005 26.525 1.00 0.00 H new ATOM 697 N ILE A 114 -3.612 12.359 28.540 1.00 0.00 N ATOM 698 CA ILE A 114 -3.335 12.363 29.971 1.00 0.00 C ATOM 699 C ILE A 114 -2.724 13.698 30.395 1.00 0.00 C ATOM 700 O ILE A 114 -3.127 14.287 31.397 1.00 0.00 O ATOM 701 CB ILE A 114 -2.374 11.221 30.316 1.00 0.00 C ATOM 702 CG1 ILE A 114 -3.087 9.884 30.104 1.00 0.00 C ATOM 703 CG2 ILE A 114 -1.937 11.335 31.779 1.00 0.00 C ATOM 704 CD1 ILE A 114 -2.067 8.745 30.174 1.00 0.00 C ATOM 0 H ILE A 114 -3.082 11.671 28.005 1.00 0.00 H new ATOM 0 HA ILE A 114 -4.273 12.223 30.508 1.00 0.00 H new ATOM 0 HB ILE A 114 -1.496 11.280 29.673 1.00 0.00 H new ATOM 0 HG12 ILE A 114 -3.856 9.745 30.864 1.00 0.00 H new ATOM 0 HG13 ILE A 114 -3.590 9.877 29.137 1.00 0.00 H new ATOM 0 HG21 ILE A 114 -1.254 10.520 32.019 1.00 0.00 H new ATOM 0 HG22 ILE A 114 -1.433 12.289 31.935 1.00 0.00 H new ATOM 0 HG23 ILE A 114 -2.812 11.277 32.426 1.00 0.00 H new ATOM 0 HD11 ILE A 114 -2.575 7.792 30.023 1.00 0.00 H new ATOM 0 HD12 ILE A 114 -1.314 8.882 29.398 1.00 0.00 H new ATOM 0 HD13 ILE A 114 -1.585 8.748 31.151 1.00 0.00 H new ATOM 716 N ALA A 115 -1.749 14.168 29.624 1.00 0.00 N ATOM 717 CA ALA A 115 -1.092 15.432 29.929 1.00 0.00 C ATOM 718 C ALA A 115 -2.096 16.578 29.885 1.00 0.00 C ATOM 719 O ALA A 115 -2.047 17.492 30.707 1.00 0.00 O ATOM 720 CB ALA A 115 0.035 15.698 28.929 1.00 0.00 C ATOM 0 H ALA A 115 -1.399 13.696 28.790 1.00 0.00 H new ATOM 0 HA ALA A 115 -0.672 15.367 30.933 1.00 0.00 H new ATOM 0 HB1 ALA A 115 0.518 16.646 29.168 1.00 0.00 H new ATOM 0 HB2 ALA A 115 0.768 14.893 28.984 1.00 0.00 H new ATOM 0 HB3 ALA A 115 -0.377 15.745 27.921 1.00 0.00 H new ATOM 726 N GLU A 116 -3.002 16.523 28.918 1.00 0.00 N ATOM 727 CA GLU A 116 -4.010 17.564 28.773 1.00 0.00 C ATOM 728 C GLU A 116 -4.909 17.595 30.004 1.00 0.00 C ATOM 729 O GLU A 116 -5.257 18.665 30.504 1.00 0.00 O ATOM 730 CB GLU A 116 -4.857 17.292 27.524 1.00 0.00 C ATOM 731 CG GLU A 116 -5.841 18.442 27.294 1.00 0.00 C ATOM 732 CD GLU A 116 -5.080 19.722 26.966 1.00 0.00 C ATOM 733 OE1 GLU A 116 -3.939 19.614 26.550 1.00 0.00 O ATOM 734 OE2 GLU A 116 -5.646 20.787 27.138 1.00 0.00 O ATOM 0 H GLU A 116 -3.060 15.775 28.227 1.00 0.00 H new ATOM 0 HA GLU A 116 -3.512 18.528 28.671 1.00 0.00 H new ATOM 0 HB2 GLU A 116 -4.210 17.178 26.654 1.00 0.00 H new ATOM 0 HB3 GLU A 116 -5.402 16.355 27.642 1.00 0.00 H new ATOM 0 HG2 GLU A 116 -6.519 18.193 26.478 1.00 0.00 H new ATOM 0 HG3 GLU A 116 -6.453 18.591 28.183 1.00 0.00 H new ATOM 741 N SER A 117 -5.284 16.418 30.491 1.00 0.00 N ATOM 742 CA SER A 117 -6.144 16.331 31.662 1.00 0.00 C ATOM 743 C SER A 117 -5.461 16.954 32.878 1.00 0.00 C ATOM 744 O SER A 117 -6.097 17.643 33.674 1.00 0.00 O ATOM 745 CB SER A 117 -6.477 14.868 31.955 1.00 0.00 C ATOM 746 OG SER A 117 -7.250 14.342 30.885 1.00 0.00 O ATOM 0 H SER A 117 -5.008 15.519 30.096 1.00 0.00 H new ATOM 0 HA SER A 117 -7.063 16.879 31.457 1.00 0.00 H new ATOM 0 HB2 SER A 117 -5.560 14.291 32.075 1.00 0.00 H new ATOM 0 HB3 SER A 117 -7.029 14.789 32.892 1.00 0.00 H new ATOM 0 HG SER A 117 -6.673 14.195 30.106 1.00 0.00 H new ATOM 771 N ASN A 119 -3.080 19.218 32.762 1.00 0.00 N ATOM 772 CA ASN A 119 -2.913 20.643 32.499 1.00 0.00 C ATOM 773 C ASN A 119 -4.243 21.380 32.635 1.00 0.00 C ATOM 774 O ASN A 119 -4.277 22.604 32.745 1.00 0.00 O ATOM 775 CB ASN A 119 -2.355 20.846 31.090 1.00 0.00 C ATOM 776 CG ASN A 119 -0.900 20.393 31.035 1.00 0.00 C ATOM 777 OD1 ASN A 119 -0.175 20.507 32.023 1.00 0.00 O ATOM 778 ND2 ASN A 119 -0.429 19.872 29.934 1.00 0.00 N ATOM 0 HA ASN A 119 -2.216 21.049 33.232 1.00 0.00 H new ATOM 0 HB2 ASN A 119 -2.948 20.281 30.370 1.00 0.00 H new ATOM 0 HB3 ASN A 119 -2.428 21.897 30.809 1.00 0.00 H new ATOM 0 HD21 ASN A 119 0.541 19.559 29.892 1.00 0.00 H new ATOM 0 HD22 ASN A 119 -1.031 19.778 29.116 1.00 0.00 H new ATOM 785 N SER A 120 -5.336 20.623 32.631 1.00 0.00 N ATOM 786 CA SER A 120 -6.664 21.214 32.754 1.00 0.00 C ATOM 787 C SER A 120 -6.838 21.854 34.129 1.00 0.00 C ATOM 788 O SER A 120 -6.195 21.450 35.097 1.00 0.00 O ATOM 789 CB SER A 120 -7.737 20.146 32.547 1.00 0.00 C ATOM 790 OG SER A 120 -7.602 19.591 31.245 1.00 0.00 O ATOM 0 H SER A 120 -5.329 19.607 32.545 1.00 0.00 H new ATOM 0 HA SER A 120 -6.770 21.983 31.989 1.00 0.00 H new ATOM 0 HB2 SER A 120 -7.638 19.364 33.300 1.00 0.00 H new ATOM 0 HB3 SER A 120 -8.729 20.582 32.668 1.00 0.00 H new ATOM 0 HG SER A 120 -6.783 19.055 31.201 1.00 0.00 H new ATOM 796 N CYS A 121 -7.707 22.857 34.204 1.00 0.00 N ATOM 797 CA CYS A 121 -7.949 23.548 35.465 1.00 0.00 C ATOM 798 C CYS A 121 -8.803 22.690 36.388 1.00 0.00 C ATOM 799 O CYS A 121 -9.429 21.724 35.953 1.00 0.00 O ATOM 800 CB CYS A 121 -8.661 24.878 35.204 1.00 0.00 C ATOM 801 SG CYS A 121 -10.349 24.559 34.637 1.00 0.00 S ATOM 0 H CYS A 121 -8.250 23.207 33.415 1.00 0.00 H new ATOM 0 HA CYS A 121 -6.988 23.737 35.944 1.00 0.00 H new ATOM 0 HB2 CYS A 121 -8.679 25.477 36.114 1.00 0.00 H new ATOM 0 HB3 CYS A 121 -8.117 25.453 34.455 1.00 0.00 H new ATOM 0 HG CYS A 121 -10.954 25.689 34.418 1.00 0.00 H new ATOM 807 N ARG A 122 -8.820 23.039 37.668 1.00 0.00 N ATOM 808 CA ARG A 122 -9.597 22.278 38.638 1.00 0.00 C ATOM 809 C ARG A 122 -11.097 22.438 38.380 1.00 0.00 C ATOM 810 O ARG A 122 -11.545 23.494 37.933 1.00 0.00 O ATOM 811 CB ARG A 122 -9.268 22.746 40.055 1.00 0.00 C ATOM 812 CG ARG A 122 -7.844 22.318 40.414 1.00 0.00 C ATOM 813 CD ARG A 122 -7.515 22.783 41.833 1.00 0.00 C ATOM 814 NE ARG A 122 -6.158 22.386 42.188 1.00 0.00 N ATOM 815 CZ ARG A 122 -5.652 22.658 43.385 1.00 0.00 C ATOM 816 NH1 ARG A 122 -6.375 23.289 44.270 1.00 0.00 N ATOM 817 NH2 ARG A 122 -4.434 22.293 43.677 1.00 0.00 N ATOM 0 H ARG A 122 -8.312 23.834 38.055 1.00 0.00 H new ATOM 0 HA ARG A 122 -9.336 21.225 38.533 1.00 0.00 H new ATOM 0 HB2 ARG A 122 -9.362 23.830 40.123 1.00 0.00 H new ATOM 0 HB3 ARG A 122 -9.977 22.320 40.764 1.00 0.00 H new ATOM 0 HG2 ARG A 122 -7.750 21.234 40.344 1.00 0.00 H new ATOM 0 HG3 ARG A 122 -7.135 22.746 39.706 1.00 0.00 H new ATOM 0 HD2 ARG A 122 -7.615 23.866 41.901 1.00 0.00 H new ATOM 0 HD3 ARG A 122 -8.225 22.352 42.539 1.00 0.00 H new ATOM 0 HE ARG A 122 -5.587 21.890 41.504 1.00 0.00 H new ATOM 0 HH11 ARG A 122 -7.328 23.573 44.042 1.00 0.00 H new ATOM 0 HH12 ARG A 122 -5.987 23.498 45.190 1.00 0.00 H new ATOM 0 HH21 ARG A 122 -3.870 21.799 42.986 1.00 0.00 H new ATOM 0 HH22 ARG A 122 -4.046 22.502 44.597 1.00 0.00 H new ATOM 831 N PRO A 123 -11.881 21.419 38.653 1.00 0.00 N ATOM 832 CA PRO A 123 -13.361 21.466 38.447 1.00 0.00 C ATOM 833 C PRO A 123 -14.056 22.386 39.454 1.00 0.00 C ATOM 834 O PRO A 123 -13.579 22.574 40.572 1.00 0.00 O ATOM 835 CB PRO A 123 -13.795 20.004 38.631 1.00 0.00 C ATOM 836 CG PRO A 123 -12.771 19.418 39.543 1.00 0.00 C ATOM 837 CD PRO A 123 -11.454 20.109 39.184 1.00 0.00 C ATOM 0 HA PRO A 123 -13.631 21.873 37.472 1.00 0.00 H new ATOM 0 HB2 PRO A 123 -14.794 19.939 39.063 1.00 0.00 H new ATOM 0 HB3 PRO A 123 -13.825 19.477 37.678 1.00 0.00 H new ATOM 0 HG2 PRO A 123 -13.032 19.591 40.587 1.00 0.00 H new ATOM 0 HG3 PRO A 123 -12.697 18.339 39.407 1.00 0.00 H new ATOM 0 HD2 PRO A 123 -10.810 20.221 40.056 1.00 0.00 H new ATOM 0 HD3 PRO A 123 -10.892 19.540 38.443 1.00 0.00 H new ATOM 845 N SER A 124 -15.191 22.945 39.045 1.00 0.00 N ATOM 846 CA SER A 124 -15.954 23.834 39.913 1.00 0.00 C ATOM 847 C SER A 124 -16.456 23.081 41.139 1.00 0.00 C ATOM 848 O SER A 124 -16.779 21.897 41.059 1.00 0.00 O ATOM 849 CB SER A 124 -17.142 24.424 39.151 1.00 0.00 C ATOM 850 OG SER A 124 -17.915 25.228 40.033 1.00 0.00 O ATOM 0 H SER A 124 -15.601 22.799 38.122 1.00 0.00 H new ATOM 0 HA SER A 124 -15.298 24.642 40.238 1.00 0.00 H new ATOM 0 HB2 SER A 124 -16.789 25.022 38.311 1.00 0.00 H new ATOM 0 HB3 SER A 124 -17.756 23.624 38.737 1.00 0.00 H new ATOM 0 HG SER A 124 -18.676 25.609 39.547 1.00 0.00 H new ATOM 856 N ASP A 125 -16.513 23.773 42.271 1.00 0.00 N ATOM 857 CA ASP A 125 -16.972 23.157 43.510 1.00 0.00 C ATOM 858 C ASP A 125 -18.394 22.630 43.346 1.00 0.00 C ATOM 859 O ASP A 125 -19.190 23.187 42.591 1.00 0.00 O ATOM 860 CB ASP A 125 -16.936 24.180 44.647 1.00 0.00 C ATOM 861 CG ASP A 125 -17.152 23.479 45.984 1.00 0.00 C ATOM 862 OD1 ASP A 125 -16.347 22.625 46.320 1.00 0.00 O ATOM 863 OD2 ASP A 125 -18.118 23.806 46.654 1.00 0.00 O ATOM 0 H ASP A 125 -16.249 24.755 42.357 1.00 0.00 H new ATOM 0 HA ASP A 125 -16.310 22.325 43.749 1.00 0.00 H new ATOM 0 HB2 ASP A 125 -15.978 24.700 44.650 1.00 0.00 H new ATOM 0 HB3 ASP A 125 -17.708 24.934 44.493 1.00 0.00 H new ATOM 868 N ALA A 126 -18.703 21.548 44.054 1.00 0.00 N ATOM 869 CA ALA A 126 -20.029 20.948 43.972 1.00 0.00 C ATOM 870 C ALA A 126 -21.093 21.950 44.408 1.00 0.00 C ATOM 871 O ALA A 126 -22.193 21.982 43.855 1.00 0.00 O ATOM 872 CB ALA A 126 -20.100 19.710 44.867 1.00 0.00 C ATOM 0 H ALA A 126 -18.059 21.072 44.686 1.00 0.00 H new ATOM 0 HA ALA A 126 -20.214 20.659 42.937 1.00 0.00 H new ATOM 0 HB1 ALA A 126 -21.094 19.269 44.799 1.00 0.00 H new ATOM 0 HB2 ALA A 126 -19.357 18.982 44.541 1.00 0.00 H new ATOM 0 HB3 ALA A 126 -19.899 19.996 45.900 1.00 0.00 H new ATOM 878 N SER A 127 -20.758 22.768 45.400 1.00 0.00 N ATOM 879 CA SER A 127 -21.695 23.768 45.899 1.00 0.00 C ATOM 880 C SER A 127 -21.749 24.969 44.957 1.00 0.00 C ATOM 881 O SER A 127 -22.664 25.789 45.033 1.00 0.00 O ATOM 882 CB SER A 127 -21.270 24.231 47.293 1.00 0.00 C ATOM 883 OG SER A 127 -21.342 23.134 48.193 1.00 0.00 O ATOM 0 H SER A 127 -19.853 22.759 45.871 1.00 0.00 H new ATOM 0 HA SER A 127 -22.686 23.316 45.952 1.00 0.00 H new ATOM 0 HB2 SER A 127 -20.255 24.627 47.264 1.00 0.00 H new ATOM 0 HB3 SER A 127 -21.917 25.039 47.634 1.00 0.00 H new ATOM 0 HG SER A 127 -21.069 23.426 49.088 1.00 0.00 H new ATOM 889 N ALA A 128 -20.761 25.066 44.072 1.00 0.00 N ATOM 890 CA ALA A 128 -20.694 26.166 43.115 1.00 0.00 C ATOM 891 C ALA A 128 -20.174 27.435 43.791 1.00 0.00 C ATOM 892 O ALA A 128 -19.921 28.442 43.130 1.00 0.00 O ATOM 893 CB ALA A 128 -22.086 26.426 42.511 1.00 0.00 C ATOM 0 H ALA A 128 -19.996 24.396 43.998 1.00 0.00 H new ATOM 0 HA ALA A 128 -20.005 25.889 42.318 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -22.026 27.248 41.798 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -22.435 25.528 42.000 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -22.785 26.686 43.306 1.00 0.00 H new ATOM 899 N THR A 129 -20.018 27.376 45.111 1.00 0.00 N ATOM 900 CA THR A 129 -19.527 28.523 45.866 1.00 0.00 C ATOM 901 C THR A 129 -18.005 28.586 45.823 1.00 0.00 C ATOM 902 O THR A 129 -17.337 27.571 45.624 1.00 0.00 O ATOM 903 CB THR A 129 -19.996 28.428 47.319 1.00 0.00 C ATOM 904 OG1 THR A 129 -19.437 27.270 47.921 1.00 0.00 O ATOM 905 CG2 THR A 129 -21.523 28.342 47.360 1.00 0.00 C ATOM 0 H THR A 129 -20.223 26.552 45.676 1.00 0.00 H new ATOM 0 HA THR A 129 -19.926 29.430 45.412 1.00 0.00 H new ATOM 0 HB THR A 129 -19.670 29.314 47.865 1.00 0.00 H new ATOM 0 HG1 THR A 129 -19.735 27.209 48.852 1.00 0.00 H new ATOM 0 HG21 THR A 129 -21.856 28.274 48.396 1.00 0.00 H new ATOM 0 HG22 THR A 129 -21.950 29.233 46.899 1.00 0.00 H new ATOM 0 HG23 THR A 129 -21.852 27.458 46.815 1.00 0.00 H new