USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 11 THR OG1 : rot 102:sc= -1.42! USER MOD Single : A 13 GLN : amide:sc= -0.164 K(o=-0.16,f=-1.4!) USER MOD Single : A 15 ASN : amide:sc= -13.8! C(o=-14!,f=-19!) USER MOD Single : A 19 SER OG : rot 59:sc= 1.2 USER MOD Single : A 20 GLN :FLIP amide:sc= 0 F(o=-1.9!,f=0) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.657 F(o=-1.7,f=-0.66) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 14:sc= 0.0108 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc=-0.00436 K(o=-0.0044,f=-1.2) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.269 USER MOD Single : A 71 MET CE :methyl -143:sc= -0.462 (180deg=-1.89!) USER MOD Single : A 75 LYS NZ :NH3+ -149:sc= -0.187 (180deg=-0.812) USER MOD Single : A 78 ASN : amide:sc= -8.13! C(o=-8.1!,f=-11!) USER MOD Single : A 79 HIS : no HD1:sc= -20.7! C(o=-21!,f=-23!) USER MOD Single : A 80 THR OG1 : rot 168:sc= -4.98! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -2.24 F(o=-4.8!,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 0.733 -3.838 -1.390 1.00 0.00 N ATOM 134 CA THR A 11 1.817 -3.580 -0.446 1.00 0.00 C ATOM 135 C THR A 11 3.004 -2.992 -1.166 1.00 0.00 C ATOM 136 O THR A 11 2.881 -2.463 -2.263 1.00 0.00 O ATOM 137 CB THR A 11 2.247 -4.846 0.299 1.00 0.00 C ATOM 138 OG1 THR A 11 3.621 -4.796 0.643 1.00 0.00 O ATOM 139 CG2 THR A 11 2.030 -6.109 -0.493 1.00 0.00 C ATOM 0 HA THR A 11 1.440 -2.870 0.291 1.00 0.00 H new ATOM 0 HB THR A 11 1.618 -4.874 1.189 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.713 -4.565 1.591 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.356 -6.967 0.094 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.971 -6.213 -0.730 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.606 -6.062 -1.417 1.00 0.00 H new ATOM 147 N LEU A 12 4.146 -3.091 -0.528 1.00 0.00 N ATOM 148 CA LEU A 12 5.383 -2.565 -1.067 1.00 0.00 C ATOM 149 C LEU A 12 5.938 -3.423 -2.187 1.00 0.00 C ATOM 150 O LEU A 12 6.006 -4.648 -2.077 1.00 0.00 O ATOM 151 CB LEU A 12 6.419 -2.489 0.033 1.00 0.00 C ATOM 152 CG LEU A 12 6.374 -1.245 0.910 1.00 0.00 C ATOM 153 CD1 LEU A 12 5.761 -1.576 2.263 1.00 0.00 C ATOM 154 CD2 LEU A 12 7.776 -0.713 1.063 1.00 0.00 C ATOM 0 H LEU A 12 4.246 -3.540 0.383 1.00 0.00 H new ATOM 0 HA LEU A 12 5.162 -1.577 -1.472 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.305 -3.364 0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.408 -2.553 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 12 5.750 -0.481 0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.735 -0.678 2.880 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.747 -1.949 2.121 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.362 -2.339 2.758 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.760 0.179 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.404 -1.472 1.529 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.178 -0.461 0.082 1.00 0.00 H new ATOM 166 N GLN A 13 6.376 -2.766 -3.246 1.00 0.00 N ATOM 167 CA GLN A 13 6.974 -3.458 -4.368 1.00 0.00 C ATOM 168 C GLN A 13 8.366 -2.937 -4.602 1.00 0.00 C ATOM 169 O GLN A 13 8.712 -2.485 -5.691 1.00 0.00 O ATOM 170 CB GLN A 13 6.149 -3.295 -5.614 1.00 0.00 C ATOM 171 CG GLN A 13 4.816 -4.005 -5.532 1.00 0.00 C ATOM 172 CD GLN A 13 4.474 -4.763 -6.798 1.00 0.00 C ATOM 173 OE1 GLN A 13 5.024 -4.496 -7.866 1.00 0.00 O ATOM 174 NE2 GLN A 13 3.562 -5.721 -6.681 1.00 0.00 N ATOM 0 H GLN A 13 6.328 -1.753 -3.350 1.00 0.00 H new ATOM 0 HA GLN A 13 7.016 -4.521 -4.130 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.980 -2.234 -5.796 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.708 -3.679 -6.467 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.831 -4.699 -4.692 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.033 -3.275 -5.329 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.132 -5.908 -5.775 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.292 -6.270 -7.497 1.00 0.00 H new ATOM 183 N GLU A 14 9.130 -2.987 -3.535 1.00 0.00 N ATOM 184 CA GLU A 14 10.509 -2.507 -3.518 1.00 0.00 C ATOM 185 C GLU A 14 10.943 -2.026 -4.882 1.00 0.00 C ATOM 186 O GLU A 14 10.847 -2.738 -5.883 1.00 0.00 O ATOM 187 CB GLU A 14 11.481 -3.566 -3.019 1.00 0.00 C ATOM 188 CG GLU A 14 12.933 -3.102 -3.037 1.00 0.00 C ATOM 189 CD GLU A 14 13.902 -4.233 -3.324 1.00 0.00 C ATOM 190 OE1 GLU A 14 14.321 -4.913 -2.365 1.00 0.00 O ATOM 191 OE2 GLU A 14 14.242 -4.437 -4.509 1.00 0.00 O ATOM 0 H GLU A 14 8.816 -3.364 -2.641 1.00 0.00 H new ATOM 0 HA GLU A 14 10.531 -1.669 -2.821 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.209 -3.850 -2.002 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.384 -4.459 -3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.053 -2.325 -3.792 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.179 -2.653 -2.075 1.00 0.00 H new ATOM 198 N ASN A 15 11.412 -0.804 -4.899 1.00 0.00 N ATOM 199 CA ASN A 15 11.859 -0.168 -6.116 1.00 0.00 C ATOM 200 C ASN A 15 13.031 -0.892 -6.745 1.00 0.00 C ATOM 201 O ASN A 15 14.165 -0.777 -6.282 1.00 0.00 O ATOM 202 CB ASN A 15 12.240 1.274 -5.855 1.00 0.00 C ATOM 203 CG ASN A 15 11.586 2.204 -6.847 1.00 0.00 C ATOM 204 OD1 ASN A 15 12.190 2.597 -7.845 1.00 0.00 O ATOM 205 ND2 ASN A 15 10.339 2.547 -6.582 1.00 0.00 N ATOM 0 H ASN A 15 11.496 -0.219 -4.068 1.00 0.00 H new ATOM 0 HA ASN A 15 11.024 -0.207 -6.815 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.945 1.553 -4.843 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.323 1.382 -5.912 1.00 0.00 H new ATOM 0 HD21 ASN A 15 9.834 3.164 -7.218 1.00 0.00 H new ATOM 0 HD22 ASN A 15 9.881 2.195 -5.741 1.00 0.00 H new ATOM 212 N PRO A 16 12.785 -1.611 -7.846 1.00 0.00 N ATOM 213 CA PRO A 16 13.831 -2.307 -8.574 1.00 0.00 C ATOM 214 C PRO A 16 14.616 -1.310 -9.405 1.00 0.00 C ATOM 215 O PRO A 16 15.416 -1.672 -10.268 1.00 0.00 O ATOM 216 CB PRO A 16 13.069 -3.294 -9.475 1.00 0.00 C ATOM 217 CG PRO A 16 11.613 -3.101 -9.170 1.00 0.00 C ATOM 218 CD PRO A 16 11.485 -1.760 -8.501 1.00 0.00 C ATOM 0 HA PRO A 16 14.546 -2.814 -7.926 1.00 0.00 H new ATOM 0 HB2 PRO A 16 13.275 -3.099 -10.527 1.00 0.00 H new ATOM 0 HB3 PRO A 16 13.376 -4.321 -9.275 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.019 -3.136 -10.083 1.00 0.00 H new ATOM 0 HG3 PRO A 16 11.245 -3.895 -8.519 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.299 -0.963 -9.221 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.664 -1.740 -7.784 1.00 0.00 H new ATOM 226 N PHE A 17 14.349 -0.041 -9.125 1.00 0.00 N ATOM 227 CA PHE A 17 14.975 1.072 -9.813 1.00 0.00 C ATOM 228 C PHE A 17 16.003 1.761 -8.928 1.00 0.00 C ATOM 229 O PHE A 17 17.186 1.834 -9.257 1.00 0.00 O ATOM 230 CB PHE A 17 13.899 2.085 -10.201 1.00 0.00 C ATOM 231 CG PHE A 17 14.252 2.902 -11.403 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.440 3.612 -11.451 1.00 0.00 C ATOM 233 CD2 PHE A 17 13.397 2.951 -12.488 1.00 0.00 C ATOM 234 CE1 PHE A 17 15.767 4.362 -12.567 1.00 0.00 C ATOM 235 CE2 PHE A 17 13.717 3.696 -13.606 1.00 0.00 C ATOM 236 CZ PHE A 17 14.905 4.403 -13.647 1.00 0.00 C ATOM 0 H PHE A 17 13.684 0.244 -8.406 1.00 0.00 H new ATOM 0 HA PHE A 17 15.483 0.688 -10.698 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.966 1.556 -10.393 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.719 2.752 -9.358 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.117 3.580 -10.610 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.468 2.400 -12.461 1.00 0.00 H new ATOM 0 HE1 PHE A 17 16.694 4.915 -12.594 1.00 0.00 H new ATOM 0 HE2 PHE A 17 13.040 3.726 -14.447 1.00 0.00 H new ATOM 0 HZ PHE A 17 15.159 4.986 -14.520 1.00 0.00 H new ATOM 246 N PHE A 18 15.522 2.286 -7.810 1.00 0.00 N ATOM 247 CA PHE A 18 16.364 3.004 -6.865 1.00 0.00 C ATOM 248 C PHE A 18 17.115 2.052 -5.943 1.00 0.00 C ATOM 249 O PHE A 18 17.920 2.481 -5.119 1.00 0.00 O ATOM 250 CB PHE A 18 15.501 3.955 -6.043 1.00 0.00 C ATOM 251 CG PHE A 18 14.407 4.597 -6.845 1.00 0.00 C ATOM 252 CD1 PHE A 18 14.708 5.329 -7.977 1.00 0.00 C ATOM 253 CD2 PHE A 18 13.082 4.471 -6.465 1.00 0.00 C ATOM 254 CE1 PHE A 18 13.708 5.925 -8.722 1.00 0.00 C ATOM 255 CE2 PHE A 18 12.076 5.065 -7.205 1.00 0.00 C ATOM 256 CZ PHE A 18 12.390 5.792 -8.335 1.00 0.00 C ATOM 0 H PHE A 18 14.542 2.227 -7.534 1.00 0.00 H new ATOM 0 HA PHE A 18 17.107 3.568 -7.429 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.060 3.408 -5.210 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.134 4.732 -5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 18 15.738 5.437 -8.284 1.00 0.00 H new ATOM 0 HD2 PHE A 18 12.831 3.903 -5.581 1.00 0.00 H new ATOM 0 HE1 PHE A 18 13.958 6.494 -9.605 1.00 0.00 H new ATOM 0 HE2 PHE A 18 11.046 4.960 -6.899 1.00 0.00 H new ATOM 0 HZ PHE A 18 11.606 6.256 -8.915 1.00 0.00 H new ATOM 266 N SER A 19 16.849 0.760 -6.086 1.00 0.00 N ATOM 267 CA SER A 19 17.506 -0.239 -5.257 1.00 0.00 C ATOM 268 C SER A 19 19.018 -0.168 -5.424 1.00 0.00 C ATOM 269 O SER A 19 19.593 -0.840 -6.280 1.00 0.00 O ATOM 270 CB SER A 19 17.005 -1.641 -5.603 1.00 0.00 C ATOM 271 OG SER A 19 17.517 -2.073 -6.851 1.00 0.00 O ATOM 0 H SER A 19 16.187 0.382 -6.764 1.00 0.00 H new ATOM 0 HA SER A 19 17.261 -0.028 -4.216 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.304 -2.340 -4.822 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.915 -1.644 -5.633 1.00 0.00 H new ATOM 0 HG SER A 19 18.497 -2.073 -6.820 1.00 0.00 H new ATOM 277 N GLN A 20 19.657 0.649 -4.593 1.00 0.00 N ATOM 278 CA GLN A 20 21.101 0.809 -4.638 1.00 0.00 C ATOM 279 C GLN A 20 21.766 -0.227 -3.743 1.00 0.00 C ATOM 280 O GLN A 20 21.104 -0.860 -2.922 1.00 0.00 O ATOM 281 CB GLN A 20 21.482 2.228 -4.193 1.00 0.00 C ATOM 282 CG GLN A 20 22.311 2.281 -2.918 1.00 0.00 C ATOM 283 CD GLN A 20 22.489 3.695 -2.402 1.00 0.00 C ATOM 284 OE1 GLN A 20 21.438 4.244 -1.807 1.00 0.00 O flip ATOM 285 NE2 GLN A 20 23.561 4.287 -2.537 1.00 0.00 N flip ATOM 0 H GLN A 20 19.193 1.211 -3.879 1.00 0.00 H new ATOM 0 HA GLN A 20 21.448 0.659 -5.660 1.00 0.00 H new ATOM 0 HB2 GLN A 20 22.039 2.711 -4.996 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.571 2.807 -4.045 1.00 0.00 H new ATOM 0 HG2 GLN A 20 21.830 1.675 -2.150 1.00 0.00 H new ATOM 0 HG3 GLN A 20 23.290 1.840 -3.106 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.343 3.826 -3.001 1.00 0.00 H new ATOM 0 HE22 GLN A 20 23.666 5.238 -2.184 1.00 0.00 H new ATOM 294 N PRO A 21 23.085 -0.412 -3.884 1.00 0.00 N ATOM 295 CA PRO A 21 23.832 -1.375 -3.073 1.00 0.00 C ATOM 296 C PRO A 21 23.760 -1.030 -1.592 1.00 0.00 C ATOM 297 O PRO A 21 24.781 -0.803 -0.942 1.00 0.00 O ATOM 298 CB PRO A 21 25.271 -1.252 -3.589 1.00 0.00 C ATOM 299 CG PRO A 21 25.324 0.071 -4.276 1.00 0.00 C ATOM 300 CD PRO A 21 23.950 0.301 -4.835 1.00 0.00 C ATOM 0 HA PRO A 21 23.433 -2.386 -3.159 1.00 0.00 H new ATOM 0 HB2 PRO A 21 25.989 -1.301 -2.770 1.00 0.00 H new ATOM 0 HB3 PRO A 21 25.515 -2.063 -4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 21 25.599 0.862 -3.579 1.00 0.00 H new ATOM 0 HG3 PRO A 21 26.073 0.070 -5.068 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.707 1.362 -4.885 1.00 0.00 H new ATOM 0 HD3 PRO A 21 23.853 -0.096 -5.845 1.00 0.00 H new ATOM 308 N GLY A 22 22.540 -0.985 -1.068 1.00 0.00 N ATOM 309 CA GLY A 22 22.339 -0.658 0.328 1.00 0.00 C ATOM 310 C GLY A 22 20.948 -0.130 0.608 1.00 0.00 C ATOM 311 O GLY A 22 20.520 -0.082 1.762 1.00 0.00 O ATOM 0 H GLY A 22 21.684 -1.171 -1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 22 22.515 -1.546 0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 22 23.074 0.087 0.632 1.00 0.00 H new ATOM 315 N ALA A 23 20.240 0.281 -0.441 1.00 0.00 N ATOM 316 CA ALA A 23 18.898 0.819 -0.275 1.00 0.00 C ATOM 317 C ALA A 23 17.988 0.454 -1.432 1.00 0.00 C ATOM 318 O ALA A 23 18.137 0.935 -2.555 1.00 0.00 O ATOM 319 CB ALA A 23 18.970 2.323 -0.092 1.00 0.00 C ATOM 0 H ALA A 23 20.571 0.251 -1.405 1.00 0.00 H new ATOM 0 HA ALA A 23 18.462 0.369 0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.964 2.723 0.032 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.564 2.554 0.792 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.434 2.774 -0.969 1.00 0.00 H new ATOM 325 N PRO A 24 17.038 -0.434 -1.141 1.00 0.00 N ATOM 326 CA PRO A 24 16.068 -0.947 -2.083 1.00 0.00 C ATOM 327 C PRO A 24 14.694 -0.304 -1.947 1.00 0.00 C ATOM 328 O PRO A 24 13.783 -0.879 -1.358 1.00 0.00 O ATOM 329 CB PRO A 24 16.021 -2.407 -1.660 1.00 0.00 C ATOM 330 CG PRO A 24 16.236 -2.385 -0.173 1.00 0.00 C ATOM 331 CD PRO A 24 16.844 -1.050 0.167 1.00 0.00 C ATOM 0 HA PRO A 24 16.336 -0.760 -3.123 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.063 -2.861 -1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.794 -2.989 -2.162 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.292 -2.524 0.355 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.895 -3.198 0.133 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.184 -0.455 0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.786 -1.161 0.704 1.00 0.00 H new ATOM 339 N ILE A 25 14.569 0.896 -2.493 1.00 0.00 N ATOM 340 CA ILE A 25 13.341 1.656 -2.462 1.00 0.00 C ATOM 341 C ILE A 25 12.096 0.812 -2.659 1.00 0.00 C ATOM 342 O ILE A 25 12.157 -0.415 -2.689 1.00 0.00 O ATOM 343 CB ILE A 25 13.414 2.758 -3.519 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.472 3.736 -3.086 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.084 3.463 -3.647 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.448 3.926 -1.594 1.00 0.00 C ATOM 0 H ILE A 25 15.332 1.371 -2.976 1.00 0.00 H new ATOM 0 HA ILE A 25 13.250 2.084 -1.464 1.00 0.00 H new ATOM 0 HB ILE A 25 13.658 2.328 -4.490 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.454 3.377 -3.395 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.312 4.694 -3.581 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.157 4.244 -4.404 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.318 2.745 -3.939 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.816 3.910 -2.690 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.222 4.637 -1.305 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.473 4.308 -1.291 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.632 2.971 -1.103 1.00 0.00 H new ATOM 358 N LEU A 26 10.947 1.487 -2.715 1.00 0.00 N ATOM 359 CA LEU A 26 9.677 0.811 -2.813 1.00 0.00 C ATOM 360 C LEU A 26 8.605 1.621 -3.486 1.00 0.00 C ATOM 361 O LEU A 26 8.859 2.584 -4.207 1.00 0.00 O ATOM 362 CB LEU A 26 9.242 0.533 -1.400 1.00 0.00 C ATOM 363 CG LEU A 26 10.374 0.724 -0.421 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.872 1.209 0.919 1.00 0.00 C ATOM 365 CD2 LEU A 26 11.182 -0.551 -0.269 1.00 0.00 C ATOM 0 H LEU A 26 10.882 2.505 -2.693 1.00 0.00 H new ATOM 0 HA LEU A 26 9.809 -0.084 -3.421 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.417 1.195 -1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.867 -0.488 -1.329 1.00 0.00 H new ATOM 0 HG LEU A 26 11.030 1.495 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.714 1.336 1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.361 2.164 0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.178 0.478 1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.992 -0.386 0.442 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.536 -1.350 0.095 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.600 -0.834 -1.235 1.00 0.00 H new ATOM 377 N GLN A 27 7.393 1.195 -3.208 1.00 0.00 N ATOM 378 CA GLN A 27 6.203 1.839 -3.741 1.00 0.00 C ATOM 379 C GLN A 27 4.982 0.931 -3.627 1.00 0.00 C ATOM 380 O GLN A 27 4.559 0.309 -4.601 1.00 0.00 O ATOM 381 CB GLN A 27 6.439 2.254 -5.194 1.00 0.00 C ATOM 382 CG GLN A 27 5.172 2.641 -5.942 1.00 0.00 C ATOM 383 CD GLN A 27 5.322 2.513 -7.446 1.00 0.00 C ATOM 384 OE1 GLN A 27 4.226 2.197 -8.126 1.00 0.00 O flip ATOM 385 NE2 GLN A 27 6.411 2.695 -7.990 1.00 0.00 N flip ATOM 0 H GLN A 27 7.200 0.394 -2.607 1.00 0.00 H new ATOM 0 HA GLN A 27 6.002 2.732 -3.149 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.131 3.096 -5.212 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.923 1.432 -5.722 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.349 2.009 -5.607 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.907 3.668 -5.693 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.228 2.936 -7.428 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.497 2.604 -9.002 1.00 0.00 H new ATOM 394 N CYS A 28 4.427 0.863 -2.419 1.00 0.00 N ATOM 395 CA CYS A 28 3.252 0.042 -2.143 1.00 0.00 C ATOM 396 C CYS A 28 2.421 -0.176 -3.408 1.00 0.00 C ATOM 397 O CYS A 28 1.650 0.695 -3.809 1.00 0.00 O ATOM 398 CB CYS A 28 2.375 0.688 -1.060 1.00 0.00 C ATOM 399 SG CYS A 28 3.193 0.912 0.559 1.00 0.00 S ATOM 0 H CYS A 28 4.777 1.373 -1.608 1.00 0.00 H new ATOM 0 HA CYS A 28 3.608 -0.924 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.038 1.661 -1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.485 0.074 -0.919 1.00 0.00 H new ATOM 404 N MET A 29 2.578 -1.342 -4.029 1.00 0.00 N ATOM 405 CA MET A 29 1.838 -1.670 -5.243 1.00 0.00 C ATOM 406 C MET A 29 1.300 -3.096 -5.185 1.00 0.00 C ATOM 407 O MET A 29 1.934 -3.985 -4.615 1.00 0.00 O ATOM 408 CB MET A 29 2.731 -1.496 -6.473 1.00 0.00 C ATOM 409 CG MET A 29 2.469 -0.209 -7.239 1.00 0.00 C ATOM 410 SD MET A 29 1.016 -0.319 -8.301 1.00 0.00 S ATOM 411 CE MET A 29 0.306 1.312 -8.077 1.00 0.00 C ATOM 0 H MET A 29 3.211 -2.075 -3.711 1.00 0.00 H new ATOM 0 HA MET A 29 0.992 -0.987 -5.319 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.775 -1.516 -6.159 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.583 -2.344 -7.142 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.337 0.610 -6.532 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.341 0.032 -7.846 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.603 1.398 -8.673 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.066 1.463 -7.025 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.023 2.068 -8.397 1.00 0.00 H new ATOM 894 N VAL A 61 -1.701 3.247 0.523 1.00 0.00 N ATOM 895 CA VAL A 61 -1.057 4.530 0.798 1.00 0.00 C ATOM 896 C VAL A 61 -0.033 4.371 1.909 1.00 0.00 C ATOM 897 O VAL A 61 -0.164 4.967 2.977 1.00 0.00 O ATOM 898 CB VAL A 61 -2.063 5.629 1.200 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.326 6.864 1.690 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.974 5.977 0.032 1.00 0.00 C ATOM 0 HA VAL A 61 -0.575 4.842 -0.128 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.683 5.250 2.012 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.048 7.631 1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.717 6.605 2.556 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.683 7.243 0.896 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.676 6.754 0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -2.373 6.338 -0.803 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -3.527 5.089 -0.275 1.00 0.00 H new ATOM 910 N ALA A 62 0.981 3.552 1.641 1.00 0.00 N ATOM 911 CA ALA A 62 2.046 3.282 2.602 1.00 0.00 C ATOM 912 C ALA A 62 1.725 3.833 3.988 1.00 0.00 C ATOM 913 O ALA A 62 1.770 5.043 4.210 1.00 0.00 O ATOM 914 CB ALA A 62 3.359 3.857 2.101 1.00 0.00 C ATOM 0 H ALA A 62 1.087 3.059 0.755 1.00 0.00 H new ATOM 0 HA ALA A 62 2.134 2.200 2.695 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.147 3.650 2.825 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.615 3.400 1.145 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.259 4.935 1.972 1.00 0.00 H new ATOM 920 N LYS A 63 1.433 2.937 4.927 1.00 0.00 N ATOM 921 CA LYS A 63 1.140 3.341 6.294 1.00 0.00 C ATOM 922 C LYS A 63 2.254 4.241 6.787 1.00 0.00 C ATOM 923 O LYS A 63 2.039 5.175 7.560 1.00 0.00 O ATOM 924 CB LYS A 63 1.030 2.120 7.204 1.00 0.00 C ATOM 925 CG LYS A 63 0.375 2.424 8.542 1.00 0.00 C ATOM 926 CD LYS A 63 0.501 1.259 9.512 1.00 0.00 C ATOM 927 CE LYS A 63 -0.638 1.249 10.520 1.00 0.00 C ATOM 928 NZ LYS A 63 -0.769 -0.069 11.202 1.00 0.00 N ATOM 0 H LYS A 63 1.394 1.931 4.765 1.00 0.00 H new ATOM 0 HA LYS A 63 0.189 3.873 6.314 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.456 1.346 6.694 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.027 1.715 7.379 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.834 3.311 8.978 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.679 2.655 8.386 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.506 0.321 8.957 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.454 1.323 10.038 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.470 2.027 11.265 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.573 1.489 10.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.557 -0.032 11.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.955 -0.809 10.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.113 -0.287 11.708 1.00 0.00 H new ATOM 942 N SER A 64 3.448 3.945 6.305 1.00 0.00 N ATOM 943 CA SER A 64 4.637 4.704 6.644 1.00 0.00 C ATOM 944 C SER A 64 5.509 4.833 5.407 1.00 0.00 C ATOM 945 O SER A 64 5.298 4.127 4.421 1.00 0.00 O ATOM 946 CB SER A 64 5.411 4.025 7.774 1.00 0.00 C ATOM 947 OG SER A 64 4.795 4.263 9.029 1.00 0.00 O ATOM 0 H SER A 64 3.620 3.169 5.666 1.00 0.00 H new ATOM 0 HA SER A 64 4.344 5.695 6.991 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.464 2.952 7.589 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.436 4.397 7.792 1.00 0.00 H new ATOM 0 HG SER A 64 3.894 4.621 8.888 1.00 0.00 H new ATOM 953 N TYR A 65 6.476 5.733 5.442 1.00 0.00 N ATOM 954 CA TYR A 65 7.346 5.927 4.291 1.00 0.00 C ATOM 955 C TYR A 65 8.748 6.318 4.702 1.00 0.00 C ATOM 956 O TYR A 65 8.975 6.813 5.806 1.00 0.00 O ATOM 957 CB TYR A 65 6.798 7.031 3.394 1.00 0.00 C ATOM 958 CG TYR A 65 6.255 8.213 4.161 1.00 0.00 C ATOM 959 CD1 TYR A 65 5.158 8.075 4.999 1.00 0.00 C ATOM 960 CD2 TYR A 65 6.845 9.465 4.048 1.00 0.00 C ATOM 961 CE1 TYR A 65 4.661 9.155 5.704 1.00 0.00 C ATOM 962 CE2 TYR A 65 6.356 10.547 4.750 1.00 0.00 C ATOM 963 CZ TYR A 65 5.263 10.387 5.576 1.00 0.00 C ATOM 964 OH TYR A 65 4.773 11.464 6.277 1.00 0.00 O ATOM 0 H TYR A 65 6.679 6.334 6.241 1.00 0.00 H new ATOM 0 HA TYR A 65 7.380 4.976 3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.589 7.373 2.727 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.007 6.620 2.767 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.685 7.109 5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.700 9.594 3.401 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.805 9.033 6.352 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.826 11.514 4.653 1.00 0.00 H new ATOM 0 HH TYR A 65 5.311 12.258 6.076 1.00 0.00 H new ATOM 974 N ASN A 66 9.673 6.148 3.774 1.00 0.00 N ATOM 975 CA ASN A 66 11.053 6.546 4.005 1.00 0.00 C ATOM 976 C ASN A 66 11.527 7.282 2.783 1.00 0.00 C ATOM 977 O ASN A 66 12.702 7.277 2.417 1.00 0.00 O ATOM 978 CB ASN A 66 11.942 5.352 4.305 1.00 0.00 C ATOM 979 CG ASN A 66 12.561 5.425 5.686 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.297 4.582 6.544 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.390 6.439 5.906 1.00 0.00 N ATOM 0 H ASN A 66 9.496 5.739 2.857 1.00 0.00 H new ATOM 0 HA ASN A 66 11.107 7.192 4.882 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.357 4.436 4.220 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.733 5.295 3.558 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.838 6.543 6.816 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.579 7.113 5.165 1.00 0.00 H new ATOM 988 N ARG A 67 10.545 7.903 2.170 1.00 0.00 N ATOM 989 CA ARG A 67 10.710 8.682 0.958 1.00 0.00 C ATOM 990 C ARG A 67 12.170 8.896 0.610 1.00 0.00 C ATOM 991 O ARG A 67 12.970 9.336 1.434 1.00 0.00 O ATOM 992 CB ARG A 67 9.997 10.020 1.110 1.00 0.00 C ATOM 993 CG ARG A 67 9.186 10.423 -0.111 1.00 0.00 C ATOM 994 CD ARG A 67 9.744 11.678 -0.774 1.00 0.00 C ATOM 995 NE ARG A 67 10.614 12.438 0.119 1.00 0.00 N ATOM 996 CZ ARG A 67 10.170 13.324 1.005 1.00 0.00 C ATOM 997 NH1 ARG A 67 8.870 13.551 1.122 1.00 0.00 N ATOM 998 NH2 ARG A 67 11.025 13.981 1.777 1.00 0.00 N ATOM 0 H ARG A 67 9.583 7.881 2.508 1.00 0.00 H new ATOM 0 HA ARG A 67 10.266 8.121 0.136 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.336 9.973 1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.736 10.794 1.316 1.00 0.00 H new ATOM 0 HG2 ARG A 67 9.181 9.604 -0.830 1.00 0.00 H new ATOM 0 HG3 ARG A 67 8.151 10.597 0.182 1.00 0.00 H new ATOM 0 HD2 ARG A 67 10.301 11.397 -1.668 1.00 0.00 H new ATOM 0 HD3 ARG A 67 8.919 12.312 -1.099 1.00 0.00 H new ATOM 0 HE ARG A 67 11.620 12.280 0.060 1.00 0.00 H new ATOM 0 HH11 ARG A 67 8.209 13.046 0.532 1.00 0.00 H new ATOM 0 HH12 ARG A 67 8.530 14.231 1.802 1.00 0.00 H new ATOM 0 HH21 ARG A 67 12.026 13.807 1.692 1.00 0.00 H new ATOM 0 HH22 ARG A 67 10.681 14.660 2.456 1.00 0.00 H new ATOM 1012 N VAL A 68 12.496 8.580 -0.629 1.00 0.00 N ATOM 1013 CA VAL A 68 13.850 8.725 -1.131 1.00 0.00 C ATOM 1014 C VAL A 68 13.834 9.345 -2.515 1.00 0.00 C ATOM 1015 O VAL A 68 14.479 8.844 -3.436 1.00 0.00 O ATOM 1016 CB VAL A 68 14.586 7.365 -1.185 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.418 6.599 0.122 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.098 6.522 -2.359 1.00 0.00 C ATOM 0 H VAL A 68 11.833 8.217 -1.314 1.00 0.00 H new ATOM 0 HA VAL A 68 14.386 9.378 -0.442 1.00 0.00 H new ATOM 0 HB VAL A 68 15.647 7.571 -1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.945 5.647 0.056 1.00 0.00 H new ATOM 0 HG12 VAL A 68 14.830 7.186 0.943 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.359 6.415 0.303 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.633 5.572 -2.372 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.029 6.336 -2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.283 7.055 -3.292 1.00 0.00 H new ATOM 1028 N THR A 69 13.081 10.435 -2.658 1.00 0.00 N ATOM 1029 CA THR A 69 12.968 11.117 -3.940 1.00 0.00 C ATOM 1030 C THR A 69 14.131 10.742 -4.831 1.00 0.00 C ATOM 1031 O THR A 69 15.291 10.975 -4.491 1.00 0.00 O ATOM 1032 CB THR A 69 12.926 12.628 -3.782 1.00 0.00 C ATOM 1033 OG1 THR A 69 11.790 13.030 -3.037 1.00 0.00 O ATOM 1034 CG2 THR A 69 12.884 13.327 -5.122 1.00 0.00 C ATOM 0 H THR A 69 12.543 10.861 -1.903 1.00 0.00 H new ATOM 0 HA THR A 69 12.029 10.798 -4.393 1.00 0.00 H new ATOM 0 HB THR A 69 13.837 12.910 -3.254 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.786 14.006 -2.947 1.00 0.00 H new ATOM 0 HG21 THR A 69 12.855 14.406 -4.969 1.00 0.00 H new ATOM 0 HG22 THR A 69 13.773 13.066 -5.696 1.00 0.00 H new ATOM 0 HG23 THR A 69 11.994 13.014 -5.668 1.00 0.00 H new ATOM 1042 N VAL A 70 13.821 10.128 -5.952 1.00 0.00 N ATOM 1043 CA VAL A 70 14.848 9.682 -6.866 1.00 0.00 C ATOM 1044 C VAL A 70 14.716 10.312 -8.242 1.00 0.00 C ATOM 1045 O VAL A 70 13.916 11.222 -8.457 1.00 0.00 O ATOM 1046 CB VAL A 70 14.818 8.153 -7.009 1.00 0.00 C ATOM 1047 CG1 VAL A 70 16.145 7.545 -6.583 1.00 0.00 C ATOM 1048 CG2 VAL A 70 13.672 7.569 -6.194 1.00 0.00 C ATOM 0 H VAL A 70 12.867 9.927 -6.252 1.00 0.00 H new ATOM 0 HA VAL A 70 15.800 9.999 -6.439 1.00 0.00 H new ATOM 0 HB VAL A 70 14.657 7.908 -8.059 1.00 0.00 H new ATOM 0 HG11 VAL A 70 16.101 6.461 -6.693 1.00 0.00 H new ATOM 0 HG12 VAL A 70 16.944 7.941 -7.210 1.00 0.00 H new ATOM 0 HG13 VAL A 70 16.343 7.796 -5.541 1.00 0.00 H new ATOM 0 HG21 VAL A 70 13.663 6.485 -6.305 1.00 0.00 H new ATOM 0 HG22 VAL A 70 13.805 7.826 -5.143 1.00 0.00 H new ATOM 0 HG23 VAL A 70 12.727 7.978 -6.550 1.00 0.00 H new ATOM 1058 N MET A 71 15.529 9.814 -9.161 1.00 0.00 N ATOM 1059 CA MET A 71 15.551 10.307 -10.529 1.00 0.00 C ATOM 1060 C MET A 71 15.251 11.791 -10.580 1.00 0.00 C ATOM 1061 O MET A 71 15.882 12.593 -9.890 1.00 0.00 O ATOM 1062 CB MET A 71 14.553 9.551 -11.401 1.00 0.00 C ATOM 1063 CG MET A 71 14.649 8.053 -11.262 1.00 0.00 C ATOM 1064 SD MET A 71 15.928 7.330 -12.308 1.00 0.00 S ATOM 1065 CE MET A 71 15.427 7.925 -13.922 1.00 0.00 C ATOM 0 H MET A 71 16.190 9.059 -8.980 1.00 0.00 H new ATOM 0 HA MET A 71 16.555 10.139 -10.918 1.00 0.00 H new ATOM 0 HB2 MET A 71 13.543 9.868 -11.142 1.00 0.00 H new ATOM 0 HB3 MET A 71 14.715 9.823 -12.444 1.00 0.00 H new ATOM 0 HG2 MET A 71 14.854 7.802 -10.221 1.00 0.00 H new ATOM 0 HG3 MET A 71 13.687 7.608 -11.514 1.00 0.00 H new ATOM 0 HE1 MET A 71 15.614 7.153 -14.668 1.00 0.00 H new ATOM 0 HE2 MET A 71 14.364 8.166 -13.907 1.00 0.00 H new ATOM 0 HE3 MET A 71 15.998 8.819 -14.174 1.00 0.00 H new ATOM 1075 N GLY A 72 14.285 12.146 -11.407 1.00 0.00 N ATOM 1076 CA GLY A 72 13.905 13.525 -11.552 1.00 0.00 C ATOM 1077 C GLY A 72 13.023 14.010 -10.418 1.00 0.00 C ATOM 1078 O GLY A 72 12.465 15.106 -10.482 1.00 0.00 O ATOM 0 H GLY A 72 13.754 11.494 -11.985 1.00 0.00 H new ATOM 0 HA2 GLY A 72 14.802 14.142 -11.599 1.00 0.00 H new ATOM 0 HA3 GLY A 72 13.379 13.655 -12.498 1.00 0.00 H new ATOM 1082 N GLY A 73 12.897 13.193 -9.378 1.00 0.00 N ATOM 1083 CA GLY A 73 12.077 13.563 -8.242 1.00 0.00 C ATOM 1084 C GLY A 73 11.075 12.486 -7.865 1.00 0.00 C ATOM 1085 O GLY A 73 10.038 12.779 -7.270 1.00 0.00 O ATOM 0 H GLY A 73 13.348 12.281 -9.302 1.00 0.00 H new ATOM 0 HA2 GLY A 73 12.721 13.770 -7.387 1.00 0.00 H new ATOM 0 HA3 GLY A 73 11.543 14.486 -8.470 1.00 0.00 H new ATOM 1089 N PHE A 74 11.380 11.239 -8.215 1.00 0.00 N ATOM 1090 CA PHE A 74 10.490 10.124 -7.909 1.00 0.00 C ATOM 1091 C PHE A 74 10.462 9.843 -6.413 1.00 0.00 C ATOM 1092 O PHE A 74 11.485 9.512 -5.815 1.00 0.00 O ATOM 1093 CB PHE A 74 10.924 8.865 -8.658 1.00 0.00 C ATOM 1094 CG PHE A 74 10.508 8.835 -10.101 1.00 0.00 C ATOM 1095 CD1 PHE A 74 9.357 9.482 -10.526 1.00 0.00 C ATOM 1096 CD2 PHE A 74 11.272 8.157 -11.034 1.00 0.00 C ATOM 1097 CE1 PHE A 74 8.979 9.451 -11.856 1.00 0.00 C ATOM 1098 CE2 PHE A 74 10.901 8.122 -12.363 1.00 0.00 C ATOM 1099 CZ PHE A 74 9.752 8.769 -12.776 1.00 0.00 C ATOM 0 H PHE A 74 12.233 10.977 -8.709 1.00 0.00 H new ATOM 0 HA PHE A 74 9.487 10.404 -8.233 1.00 0.00 H new ATOM 0 HB2 PHE A 74 12.009 8.778 -8.602 1.00 0.00 H new ATOM 0 HB3 PHE A 74 10.508 7.993 -8.153 1.00 0.00 H new ATOM 0 HD1 PHE A 74 8.749 10.016 -9.810 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.171 7.648 -10.718 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.081 9.959 -12.175 1.00 0.00 H new ATOM 0 HE2 PHE A 74 11.508 7.589 -13.080 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.459 8.742 -13.815 1.00 0.00 H new ATOM 1109 N LYS A 75 9.286 9.977 -5.810 1.00 0.00 N ATOM 1110 CA LYS A 75 9.138 9.742 -4.382 1.00 0.00 C ATOM 1111 C LYS A 75 8.428 8.422 -4.093 1.00 0.00 C ATOM 1112 O LYS A 75 7.230 8.279 -4.335 1.00 0.00 O ATOM 1113 CB LYS A 75 8.377 10.900 -3.739 1.00 0.00 C ATOM 1114 CG LYS A 75 8.862 12.268 -4.190 1.00 0.00 C ATOM 1115 CD LYS A 75 7.702 13.169 -4.574 1.00 0.00 C ATOM 1116 CE LYS A 75 7.909 14.593 -4.077 1.00 0.00 C ATOM 1117 NZ LYS A 75 8.043 14.652 -2.595 1.00 0.00 N ATOM 0 H LYS A 75 8.426 10.246 -6.287 1.00 0.00 H new ATOM 0 HA LYS A 75 10.137 9.678 -3.951 1.00 0.00 H new ATOM 0 HB2 LYS A 75 7.317 10.803 -3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.471 10.829 -2.655 1.00 0.00 H new ATOM 0 HG2 LYS A 75 9.437 12.734 -3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 75 9.534 12.155 -5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 75 7.588 13.174 -5.658 1.00 0.00 H new ATOM 0 HD3 LYS A 75 6.777 12.769 -4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 75 8.803 15.012 -4.539 1.00 0.00 H new ATOM 0 HE3 LYS A 75 7.068 15.212 -4.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 7.667 15.558 -2.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 7.509 13.869 -2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 9.046 14.571 -2.334 1.00 0.00 H new ATOM 1131 N VAL A 76 9.185 7.472 -3.554 1.00 0.00 N ATOM 1132 CA VAL A 76 8.656 6.157 -3.195 1.00 0.00 C ATOM 1133 C VAL A 76 8.279 6.151 -1.756 1.00 0.00 C ATOM 1134 O VAL A 76 8.066 5.094 -1.159 1.00 0.00 O ATOM 1135 CB VAL A 76 9.732 5.069 -3.383 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.037 4.885 -4.862 1.00 0.00 C ATOM 1137 CG2 VAL A 76 10.969 5.532 -2.621 1.00 0.00 C ATOM 0 H VAL A 76 10.178 7.589 -3.354 1.00 0.00 H new ATOM 0 HA VAL A 76 7.797 5.955 -3.834 1.00 0.00 H new ATOM 0 HB VAL A 76 9.392 4.106 -3.003 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.798 4.114 -4.983 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.130 4.585 -5.386 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.402 5.824 -5.278 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.760 4.790 -2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.310 6.485 -3.025 1.00 0.00 H new ATOM 0 HG23 VAL A 76 10.723 5.652 -1.566 1.00 0.00 H new ATOM 1147 N GLU A 77 8.255 7.337 -1.195 1.00 0.00 N ATOM 1148 CA GLU A 77 7.975 7.479 0.223 1.00 0.00 C ATOM 1149 C GLU A 77 8.484 6.210 0.863 1.00 0.00 C ATOM 1150 O GLU A 77 7.834 5.607 1.711 1.00 0.00 O ATOM 1151 CB GLU A 77 6.476 7.659 0.465 1.00 0.00 C ATOM 1152 CG GLU A 77 6.138 8.886 1.289 1.00 0.00 C ATOM 1153 CD GLU A 77 5.551 10.006 0.455 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.184 10.394 -0.550 1.00 0.00 O ATOM 1155 OE2 GLU A 77 4.457 10.497 0.805 1.00 0.00 O ATOM 0 H GLU A 77 8.424 8.213 -1.689 1.00 0.00 H new ATOM 0 HA GLU A 77 8.458 8.360 0.646 1.00 0.00 H new ATOM 0 HB2 GLU A 77 5.967 7.725 -0.496 1.00 0.00 H new ATOM 0 HB3 GLU A 77 6.089 6.774 0.970 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.429 8.610 2.070 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.039 9.243 1.788 1.00 0.00 H new ATOM 1162 N ASN A 78 9.638 5.779 0.341 1.00 0.00 N ATOM 1163 CA ASN A 78 10.255 4.524 0.717 1.00 0.00 C ATOM 1164 C ASN A 78 9.345 3.819 1.690 1.00 0.00 C ATOM 1165 O ASN A 78 9.653 3.649 2.869 1.00 0.00 O ATOM 1166 CB ASN A 78 11.657 4.683 1.277 1.00 0.00 C ATOM 1167 CG ASN A 78 12.345 3.341 1.280 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.337 2.634 0.274 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.943 2.977 2.396 1.00 0.00 N ATOM 0 H ASN A 78 10.165 6.302 -0.358 1.00 0.00 H new ATOM 0 HA ASN A 78 10.382 3.923 -0.184 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.223 5.394 0.675 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.614 5.085 2.289 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.423 2.079 2.448 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.926 3.594 3.208 1.00 0.00 H new ATOM 1174 N HIS A 79 8.183 3.479 1.168 1.00 0.00 N ATOM 1175 CA HIS A 79 7.134 2.856 1.944 1.00 0.00 C ATOM 1176 C HIS A 79 7.662 1.865 2.953 1.00 0.00 C ATOM 1177 O HIS A 79 8.225 0.835 2.625 1.00 0.00 O ATOM 1178 CB HIS A 79 6.079 2.250 1.021 1.00 0.00 C ATOM 1179 CG HIS A 79 5.474 3.317 0.179 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.478 3.144 -0.754 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.786 4.625 0.158 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.227 4.337 -1.307 1.00 0.00 C ATOM 1183 NE2 HIS A 79 4.995 5.275 -0.786 1.00 0.00 N ATOM 0 H HIS A 79 7.941 3.629 0.189 1.00 0.00 H new ATOM 0 HA HIS A 79 6.653 3.635 2.536 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.532 1.487 0.388 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.306 1.757 1.611 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.534 5.098 0.777 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.492 4.509 -2.079 1.00 0.00 H new ATOM 0 HE2 HIS A 79 5.007 6.267 -1.024 1.00 0.00 H new ATOM 1191 N THR A 80 7.473 2.212 4.202 1.00 0.00 N ATOM 1192 CA THR A 80 7.927 1.371 5.294 1.00 0.00 C ATOM 1193 C THR A 80 6.774 0.532 5.831 1.00 0.00 C ATOM 1194 O THR A 80 6.969 -0.360 6.656 1.00 0.00 O ATOM 1195 CB THR A 80 8.554 2.237 6.379 1.00 0.00 C ATOM 1196 OG1 THR A 80 7.564 2.778 7.233 1.00 0.00 O ATOM 1197 CG2 THR A 80 9.354 3.384 5.797 1.00 0.00 C ATOM 0 H THR A 80 7.008 3.072 4.493 1.00 0.00 H new ATOM 0 HA THR A 80 8.688 0.680 4.933 1.00 0.00 H new ATOM 0 HB THR A 80 9.221 1.584 6.943 1.00 0.00 H new ATOM 0 HG1 THR A 80 7.992 3.165 8.025 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.783 3.975 6.606 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.155 2.989 5.172 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.700 4.014 5.194 1.00 0.00 H new ATOM 1205 N ALA A 81 5.571 0.816 5.335 1.00 0.00 N ATOM 1206 CA ALA A 81 4.379 0.085 5.729 1.00 0.00 C ATOM 1207 C ALA A 81 3.220 0.452 4.813 1.00 0.00 C ATOM 1208 O ALA A 81 3.032 1.622 4.492 1.00 0.00 O ATOM 1209 CB ALA A 81 4.031 0.377 7.181 1.00 0.00 C ATOM 0 H ALA A 81 5.401 1.555 4.653 1.00 0.00 H new ATOM 0 HA ALA A 81 4.573 -0.984 5.636 1.00 0.00 H new ATOM 0 HB1 ALA A 81 3.136 -0.179 7.459 1.00 0.00 H new ATOM 0 HB2 ALA A 81 4.859 0.075 7.822 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.848 1.445 7.304 1.00 0.00 H new ATOM 1215 N CYS A 82 2.449 -0.541 4.385 1.00 0.00 N ATOM 1216 CA CYS A 82 1.314 -0.287 3.506 1.00 0.00 C ATOM 1217 C CYS A 82 0.016 -0.740 4.161 1.00 0.00 C ATOM 1218 O CYS A 82 -0.158 -1.922 4.458 1.00 0.00 O ATOM 1219 CB CYS A 82 1.467 -1.009 2.162 1.00 0.00 C ATOM 1220 SG CYS A 82 3.127 -0.922 1.422 1.00 0.00 S ATOM 0 H CYS A 82 2.587 -1.522 4.630 1.00 0.00 H new ATOM 0 HA CYS A 82 1.284 0.788 3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.202 -2.057 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.750 -0.588 1.457 1.00 0.00 H new ATOM 1225 N HIS A 83 -0.900 0.195 4.366 1.00 0.00 N ATOM 1226 CA HIS A 83 -2.187 -0.126 4.965 1.00 0.00 C ATOM 1227 C HIS A 83 -3.289 -0.024 3.924 1.00 0.00 C ATOM 1228 O HIS A 83 -3.666 1.069 3.509 1.00 0.00 O ATOM 1229 CB HIS A 83 -2.486 0.801 6.138 1.00 0.00 C ATOM 1230 CG HIS A 83 -2.438 2.255 5.780 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -2.204 2.867 4.596 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -2.651 3.263 6.696 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -2.280 4.221 4.816 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -2.551 4.433 6.090 1.00 0.00 N flip ATOM 0 H HIS A 83 -0.777 1.179 4.127 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.145 -1.149 5.339 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.474 0.565 6.534 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.768 0.608 6.935 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -2.866 3.119 7.745 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.141 4.987 4.068 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -2.664 5.345 6.532 1.00 0.00 H new