USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 345 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: X 132 CYS SG : rot -142:sc= 0.22 USER MOD Set 1.2: X 135 CYS SG : rot -48:sc= 2.84 USER MOD Set 1.3: X 154 HIS : +bothHN:sc= -3.2! C(o=0.42!,f=-12!) USER MOD Set 1.4: X 157 CYS SG : rot -147:sc= 0.563 USER MOD Set 2.1: X 118 HIS : no HE2:sc= -2.22 K(o=-3.2,f=-10!) USER MOD Set 2.2: X 146 CYS SG : rot -174:sc= -0.596! USER MOD Set 2.3: X 149 CYS SG : rot -38:sc= -2.07! USER MOD Set 2.4: X 165 CYS SG : rot -40:sc= 1.73 USER MOD Single : X 142 GLN :FLIP amide:sc= -0.157 F(o=-0.8!,f=-0.16) USER MOD Single : X 148 ASN : amide:sc= -1.76! C(o=-1.8!,f=-4.3!) USER MOD Single : X 150 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 152 THR OG1 : rot 180:sc= 0 USER MOD Single : X 153 CYS SG : rot 78:sc= -0.602 USER MOD Single : X 155 SER OG : rot 180:sc= 0 USER MOD Single : X 159 SER OG : rot -82:sc= 1.09 USER MOD Single : X 162 GLN : amide:sc= -0.239 X(o=-0.24,f=0) USER MOD ----------------------------------------------------------------- ATOM 152 N HIS X 118 14.342 -7.338 -4.253 1.00 0.00 N ATOM 153 CA HIS X 118 12.958 -7.586 -3.862 1.00 0.00 C ATOM 154 C HIS X 118 12.449 -8.937 -4.349 1.00 0.00 C ATOM 155 O HIS X 118 12.033 -9.085 -5.497 1.00 0.00 O ATOM 156 CB HIS X 118 12.071 -6.493 -4.421 1.00 0.00 C ATOM 157 CG HIS X 118 11.868 -5.341 -3.489 1.00 0.00 C ATOM 158 ND1 HIS X 118 12.621 -5.137 -2.333 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.974 -4.310 -3.573 1.00 0.00 C ATOM 160 CE1 HIS X 118 12.148 -3.983 -1.790 1.00 0.00 C ATOM 161 NE2 HIS X 118 11.165 -3.491 -2.516 1.00 0.00 N ATOM 0 HA HIS X 118 12.925 -7.592 -2.773 1.00 0.00 H new ATOM 0 HB2 HIS X 118 12.507 -6.124 -5.349 1.00 0.00 H new ATOM 0 HB3 HIS X 118 11.100 -6.920 -4.672 1.00 0.00 H new ATOM 0 HD1 HIS X 118 13.369 -5.729 -1.971 1.00 0.00 H new ATOM 0 HD2 HIS X 118 10.239 -4.173 -4.353 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.527 -3.531 -0.885 1.00 0.00 H new ATOM 169 N ARG X 119 12.442 -9.920 -3.458 1.00 0.00 N ATOM 170 CA ARG X 119 11.961 -11.246 -3.827 1.00 0.00 C ATOM 171 C ARG X 119 10.454 -11.425 -3.709 1.00 0.00 C ATOM 172 O ARG X 119 9.857 -12.100 -4.537 1.00 0.00 O ATOM 173 CB ARG X 119 12.743 -12.337 -3.091 1.00 0.00 C ATOM 174 CG ARG X 119 12.616 -12.370 -1.580 1.00 0.00 C ATOM 175 CD ARG X 119 13.515 -13.483 -1.039 1.00 0.00 C ATOM 176 NE ARG X 119 14.935 -13.173 -1.214 1.00 0.00 N ATOM 177 CZ ARG X 119 15.914 -14.047 -1.080 1.00 0.00 C ATOM 178 NH1 ARG X 119 15.657 -15.292 -0.798 1.00 0.00 N ATOM 179 NH2 ARG X 119 17.146 -13.666 -1.223 1.00 0.00 N ATOM 0 H ARG X 119 12.757 -9.829 -2.492 1.00 0.00 H new ATOM 0 HA ARG X 119 12.157 -11.350 -4.894 1.00 0.00 H new ATOM 0 HB2 ARG X 119 12.424 -13.304 -3.480 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.798 -12.225 -3.341 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.906 -11.409 -1.155 1.00 0.00 H new ATOM 0 HG3 ARG X 119 11.580 -12.547 -1.291 1.00 0.00 H new ATOM 0 HD2 ARG X 119 13.305 -13.637 0.019 1.00 0.00 H new ATOM 0 HD3 ARG X 119 13.282 -14.418 -1.549 1.00 0.00 H new ATOM 0 HE ARG X 119 15.185 -12.214 -1.456 1.00 0.00 H new ATOM 0 HH11 ARG X 119 14.692 -15.599 -0.679 1.00 0.00 H new ATOM 0 HH12 ARG X 119 16.421 -15.960 -0.696 1.00 0.00 H new ATOM 0 HH21 ARG X 119 17.357 -12.692 -1.439 1.00 0.00 H new ATOM 0 HH22 ARG X 119 17.904 -14.341 -1.120 1.00 0.00 H new ATOM 193 N PHE X 120 9.846 -10.841 -2.677 1.00 0.00 N ATOM 194 CA PHE X 120 8.402 -10.955 -2.456 1.00 0.00 C ATOM 195 C PHE X 120 7.958 -12.412 -2.392 1.00 0.00 C ATOM 196 O PHE X 120 7.131 -12.866 -3.174 1.00 0.00 O ATOM 197 CB PHE X 120 7.592 -10.158 -3.470 1.00 0.00 C ATOM 198 CG PHE X 120 7.704 -8.678 -3.307 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.965 -8.039 -2.326 1.00 0.00 C ATOM 200 CD2 PHE X 120 8.491 -7.918 -4.145 1.00 0.00 C ATOM 201 CE1 PHE X 120 7.020 -6.677 -2.175 1.00 0.00 C ATOM 202 CE2 PHE X 120 8.533 -6.548 -4.003 1.00 0.00 C ATOM 203 CZ PHE X 120 7.802 -5.930 -3.013 1.00 0.00 C ATOM 0 H PHE X 120 10.333 -10.281 -1.977 1.00 0.00 H new ATOM 0 HA PHE X 120 8.198 -10.509 -1.482 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.919 -10.429 -4.474 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.543 -10.444 -3.388 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.336 -8.622 -1.670 1.00 0.00 H new ATOM 0 HD2 PHE X 120 9.077 -8.398 -4.915 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.447 -6.195 -1.396 1.00 0.00 H new ATOM 0 HE2 PHE X 120 9.142 -5.957 -4.671 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.846 -4.857 -2.898 1.00 0.00 H new ATOM 213 N VAL X 121 8.530 -13.147 -1.453 1.00 0.00 N ATOM 214 CA VAL X 121 8.168 -14.575 -1.288 1.00 0.00 C ATOM 215 C VAL X 121 6.722 -14.745 -0.805 1.00 0.00 C ATOM 216 O VAL X 121 6.347 -14.328 0.280 1.00 0.00 O ATOM 217 CB VAL X 121 9.167 -15.399 -0.422 1.00 0.00 C ATOM 218 CG1 VAL X 121 10.425 -15.677 -1.224 1.00 0.00 C ATOM 219 CG2 VAL X 121 9.557 -14.675 0.852 1.00 0.00 C ATOM 0 H VAL X 121 9.233 -12.804 -0.799 1.00 0.00 H new ATOM 0 HA VAL X 121 8.243 -15.001 -2.288 1.00 0.00 H new ATOM 0 HB VAL X 121 8.666 -16.327 -0.147 1.00 0.00 H new ATOM 0 HG11 VAL X 121 11.123 -16.254 -0.617 1.00 0.00 H new ATOM 0 HG12 VAL X 121 10.168 -16.244 -2.119 1.00 0.00 H new ATOM 0 HG13 VAL X 121 10.888 -14.734 -1.513 1.00 0.00 H new ATOM 0 HG21 VAL X 121 10.254 -15.290 1.421 1.00 0.00 H new ATOM 0 HG22 VAL X 121 10.031 -13.726 0.601 1.00 0.00 H new ATOM 0 HG23 VAL X 121 8.666 -14.488 1.451 1.00 0.00 H new ATOM 229 N GLU X 122 5.906 -15.311 -1.676 1.00 0.00 N ATOM 230 CA GLU X 122 4.477 -15.532 -1.437 1.00 0.00 C ATOM 231 C GLU X 122 4.061 -16.462 -0.273 1.00 0.00 C ATOM 232 O GLU X 122 4.379 -17.651 -0.251 1.00 0.00 O ATOM 233 CB GLU X 122 3.875 -16.045 -2.741 1.00 0.00 C ATOM 234 CG GLU X 122 2.384 -16.244 -2.720 1.00 0.00 C ATOM 235 CD GLU X 122 1.879 -16.685 -4.077 1.00 0.00 C ATOM 236 OE1 GLU X 122 2.351 -17.729 -4.570 1.00 0.00 O ATOM 237 OE2 GLU X 122 1.065 -15.927 -4.652 1.00 0.00 O ATOM 0 H GLU X 122 6.217 -15.639 -2.590 1.00 0.00 H new ATOM 0 HA GLU X 122 4.094 -14.565 -1.111 1.00 0.00 H new ATOM 0 HB2 GLU X 122 4.121 -15.343 -3.538 1.00 0.00 H new ATOM 0 HB3 GLU X 122 4.349 -16.993 -2.994 1.00 0.00 H new ATOM 0 HG2 GLU X 122 2.123 -16.991 -1.970 1.00 0.00 H new ATOM 0 HG3 GLU X 122 1.893 -15.315 -2.429 1.00 0.00 H new ATOM 244 N LEU X 123 3.316 -15.908 0.675 1.00 0.00 N ATOM 245 CA LEU X 123 2.786 -16.655 1.820 1.00 0.00 C ATOM 246 C LEU X 123 1.467 -17.304 1.414 1.00 0.00 C ATOM 247 O LEU X 123 0.404 -16.726 1.614 1.00 0.00 O ATOM 248 CB LEU X 123 2.533 -15.747 3.041 1.00 0.00 C ATOM 249 CG LEU X 123 3.705 -15.278 3.915 1.00 0.00 C ATOM 250 CD1 LEU X 123 4.343 -16.467 4.602 1.00 0.00 C ATOM 251 CD2 LEU X 123 4.746 -14.538 3.157 1.00 0.00 C ATOM 0 H LEU X 123 3.058 -14.921 0.676 1.00 0.00 H new ATOM 0 HA LEU X 123 3.527 -17.402 2.104 1.00 0.00 H new ATOM 0 HB2 LEU X 123 2.023 -14.854 2.679 1.00 0.00 H new ATOM 0 HB3 LEU X 123 1.834 -16.271 3.693 1.00 0.00 H new ATOM 0 HG LEU X 123 3.286 -14.586 4.646 1.00 0.00 H new ATOM 0 HD11 LEU X 123 5.174 -16.127 5.220 1.00 0.00 H new ATOM 0 HD12 LEU X 123 3.603 -16.965 5.229 1.00 0.00 H new ATOM 0 HD13 LEU X 123 4.712 -17.166 3.851 1.00 0.00 H new ATOM 0 HD21 LEU X 123 5.544 -14.236 3.835 1.00 0.00 H new ATOM 0 HD22 LEU X 123 5.155 -15.181 2.378 1.00 0.00 H new ATOM 0 HD23 LEU X 123 4.303 -13.653 2.701 1.00 0.00 H new ATOM 330 N PRO X 129 -7.015 -14.817 8.250 1.00 0.00 N ATOM 331 CA PRO X 129 -6.525 -13.453 8.026 1.00 0.00 C ATOM 332 C PRO X 129 -5.024 -13.316 7.818 1.00 0.00 C ATOM 333 O PRO X 129 -4.223 -14.058 8.380 1.00 0.00 O ATOM 334 CB PRO X 129 -6.883 -12.750 9.340 1.00 0.00 C ATOM 335 CG PRO X 129 -6.792 -13.839 10.351 1.00 0.00 C ATOM 336 CD PRO X 129 -7.381 -15.034 9.662 1.00 0.00 C ATOM 0 HA PRO X 129 -6.964 -13.054 7.111 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -6.192 -11.937 9.562 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -7.883 -12.317 9.305 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -5.759 -14.020 10.649 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -7.345 -13.589 11.256 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -6.968 -15.966 10.047 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -8.462 -15.085 9.796 1.00 0.00 H new ATOM 344 N GLY X 130 -4.655 -12.325 7.028 1.00 0.00 N ATOM 345 CA GLY X 130 -3.266 -12.027 6.770 1.00 0.00 C ATOM 346 C GLY X 130 -3.367 -10.529 6.648 1.00 0.00 C ATOM 347 O GLY X 130 -4.481 -10.046 6.463 1.00 0.00 O ATOM 0 H GLY X 130 -5.311 -11.707 6.550 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -2.610 -12.340 7.582 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -2.895 -12.500 5.860 1.00 0.00 H new ATOM 351 N TRP X 131 -2.275 -9.794 6.739 1.00 0.00 N ATOM 352 CA TRP X 131 -2.333 -8.335 6.653 1.00 0.00 C ATOM 353 C TRP X 131 -1.330 -7.736 5.666 1.00 0.00 C ATOM 354 O TRP X 131 -0.160 -8.096 5.690 1.00 0.00 O ATOM 355 CB TRP X 131 -2.076 -7.805 8.064 1.00 0.00 C ATOM 356 CG TRP X 131 -3.180 -8.246 9.002 1.00 0.00 C ATOM 357 CD1 TRP X 131 -3.246 -9.400 9.731 1.00 0.00 C ATOM 358 CD2 TRP X 131 -4.385 -7.525 9.312 1.00 0.00 C ATOM 359 NE1 TRP X 131 -4.412 -9.455 10.444 1.00 0.00 N ATOM 360 CE2 TRP X 131 -5.130 -8.316 10.215 1.00 0.00 C ATOM 361 CE3 TRP X 131 -4.905 -6.296 8.918 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -6.361 -7.909 10.718 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -6.123 -5.884 9.419 1.00 0.00 C ATOM 364 CH2 TRP X 131 -6.841 -6.690 10.315 1.00 0.00 C ATOM 0 H TRP X 131 -1.338 -10.175 6.872 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.311 -8.041 6.272 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -1.115 -8.169 8.427 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -2.018 -6.717 8.046 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -2.482 -10.164 9.743 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -4.699 -10.224 11.050 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -4.360 -5.670 8.226 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -6.919 -8.531 11.402 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -6.528 -4.929 9.118 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -7.791 -6.343 10.695 1.00 0.00 H new ATOM 375 N CYS X 132 -1.787 -6.835 4.801 1.00 0.00 N ATOM 376 CA CYS X 132 -0.899 -6.162 3.853 1.00 0.00 C ATOM 377 C CYS X 132 -0.262 -5.113 4.741 1.00 0.00 C ATOM 378 O CYS X 132 -0.912 -4.121 5.032 1.00 0.00 O ATOM 379 CB CYS X 132 -1.702 -5.522 2.716 1.00 0.00 C ATOM 380 SG CYS X 132 -0.742 -4.576 1.506 1.00 0.00 S ATOM 0 H CYS X 132 -2.765 -6.553 4.735 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.183 -6.817 3.357 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.240 -6.310 2.189 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.451 -4.862 3.153 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.417 -3.527 1.141 1.00 0.00 H new ATOM 385 N ASP X 133 0.983 -5.312 5.152 1.00 0.00 N ATOM 386 CA ASP X 133 1.660 -4.367 6.072 1.00 0.00 C ATOM 387 C ASP X 133 1.533 -2.957 5.521 1.00 0.00 C ATOM 388 O ASP X 133 1.309 -1.992 6.242 1.00 0.00 O ATOM 389 CB ASP X 133 3.149 -4.667 6.166 1.00 0.00 C ATOM 390 CG ASP X 133 3.453 -6.083 6.636 1.00 0.00 C ATOM 391 OD1 ASP X 133 2.630 -6.663 7.357 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.599 -6.524 6.365 1.00 0.00 O ATOM 0 H ASP X 133 1.554 -6.110 4.873 1.00 0.00 H new ATOM 0 HA ASP X 133 1.194 -4.467 7.052 1.00 0.00 H new ATOM 0 HB2 ASP X 133 3.606 -4.511 5.189 1.00 0.00 H new ATOM 0 HB3 ASP X 133 3.612 -3.957 6.852 1.00 0.00 H new ATOM 397 N LEU X 134 1.679 -2.878 4.213 1.00 0.00 N ATOM 398 CA LEU X 134 1.563 -1.644 3.465 1.00 0.00 C ATOM 399 C LEU X 134 0.189 -0.969 3.643 1.00 0.00 C ATOM 400 O LEU X 134 0.111 0.215 3.958 1.00 0.00 O ATOM 401 CB LEU X 134 1.817 -1.990 1.999 1.00 0.00 C ATOM 402 CG LEU X 134 1.290 -1.040 0.934 1.00 0.00 C ATOM 403 CD1 LEU X 134 1.898 0.337 1.019 1.00 0.00 C ATOM 404 CD2 LEU X 134 1.608 -1.651 -0.394 1.00 0.00 C ATOM 0 H LEU X 134 1.886 -3.688 3.629 1.00 0.00 H new ATOM 0 HA LEU X 134 2.291 -0.921 3.834 1.00 0.00 H new ATOM 0 HB2 LEU X 134 2.894 -2.081 1.860 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.387 -2.974 1.810 1.00 0.00 H new ATOM 0 HG LEU X 134 0.218 -0.907 1.080 1.00 0.00 H new ATOM 0 HD11 LEU X 134 1.482 0.968 0.233 1.00 0.00 H new ATOM 0 HD12 LEU X 134 1.674 0.774 1.992 1.00 0.00 H new ATOM 0 HD13 LEU X 134 2.978 0.266 0.893 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.246 -1.000 -1.190 1.00 0.00 H new ATOM 0 HD22 LEU X 134 2.687 -1.775 -0.489 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.123 -2.624 -0.472 1.00 0.00 H new ATOM 416 N CYS X 135 -0.886 -1.714 3.417 1.00 0.00 N ATOM 417 CA CYS X 135 -2.235 -1.159 3.549 1.00 0.00 C ATOM 418 C CYS X 135 -2.737 -1.024 4.983 1.00 0.00 C ATOM 419 O CYS X 135 -3.542 -0.153 5.305 1.00 0.00 O ATOM 420 CB CYS X 135 -3.235 -2.073 2.830 1.00 0.00 C ATOM 421 SG CYS X 135 -3.179 -2.019 1.069 1.00 0.00 S ATOM 0 H CYS X 135 -0.855 -2.696 3.144 1.00 0.00 H new ATOM 0 HA CYS X 135 -2.167 -0.160 3.119 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -3.058 -3.100 3.151 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -4.242 -1.807 3.153 1.00 0.00 H new ATOM 0 HG CYS X 135 -3.178 -0.781 0.673 1.00 0.00 H new ATOM 426 N GLY X 136 -2.302 -1.949 5.818 1.00 0.00 N ATOM 427 CA GLY X 136 -2.736 -2.003 7.201 1.00 0.00 C ATOM 428 C GLY X 136 -4.041 -2.779 7.237 1.00 0.00 C ATOM 429 O GLY X 136 -4.603 -3.038 8.292 1.00 0.00 O ATOM 0 H GLY X 136 -1.641 -2.681 5.558 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -1.983 -2.489 7.821 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -2.876 -0.998 7.599 1.00 0.00 H new ATOM 433 N ARG X 137 -4.527 -3.138 6.051 1.00 0.00 N ATOM 434 CA ARG X 137 -5.775 -3.879 5.892 1.00 0.00 C ATOM 435 C ARG X 137 -5.542 -5.374 5.705 1.00 0.00 C ATOM 436 O ARG X 137 -4.412 -5.831 5.556 1.00 0.00 O ATOM 437 CB ARG X 137 -6.475 -3.335 4.653 1.00 0.00 C ATOM 438 CG ARG X 137 -6.845 -1.872 4.789 1.00 0.00 C ATOM 439 CD ARG X 137 -7.470 -1.356 3.525 1.00 0.00 C ATOM 440 NE ARG X 137 -6.530 -1.296 2.402 1.00 0.00 N ATOM 441 CZ ARG X 137 -6.857 -0.913 1.183 1.00 0.00 C ATOM 442 NH1 ARG X 137 -8.085 -0.566 0.910 1.00 0.00 N ATOM 443 NH2 ARG X 137 -5.954 -0.878 0.245 1.00 0.00 N ATOM 0 H ARG X 137 -4.063 -2.922 5.169 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.373 -3.752 6.794 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.825 -3.463 3.787 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.376 -3.918 4.464 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -7.538 -1.744 5.620 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -5.955 -1.288 5.024 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.310 -1.996 3.254 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -7.874 -0.360 3.707 1.00 0.00 H new ATOM 0 HE ARG X 137 -5.562 -1.568 2.574 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -8.796 -0.590 1.641 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -8.334 -0.270 -0.034 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -4.992 -1.147 0.453 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -6.209 -0.582 -0.697 1.00 0.00 H new ATOM 457 N GLU X 138 -6.627 -6.122 5.677 1.00 0.00 N ATOM 458 CA GLU X 138 -6.589 -7.569 5.519 1.00 0.00 C ATOM 459 C GLU X 138 -6.305 -8.026 4.087 1.00 0.00 C ATOM 460 O GLU X 138 -6.861 -7.485 3.125 1.00 0.00 O ATOM 461 CB GLU X 138 -7.968 -8.149 5.866 1.00 0.00 C ATOM 462 CG GLU X 138 -8.426 -7.958 7.311 1.00 0.00 C ATOM 463 CD GLU X 138 -9.113 -6.598 7.565 1.00 0.00 C ATOM 464 OE1 GLU X 138 -9.155 -5.758 6.627 1.00 0.00 O ATOM 465 OE2 GLU X 138 -9.613 -6.423 8.694 1.00 0.00 O ATOM 0 H GLU X 138 -7.570 -5.743 5.764 1.00 0.00 H new ATOM 0 HA GLU X 138 -5.787 -7.914 6.172 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -8.708 -7.695 5.207 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -7.958 -9.217 5.646 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -9.116 -8.760 7.574 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -7.564 -8.050 7.972 1.00 0.00 H new ATOM 472 N VAL X 139 -5.483 -9.054 3.940 1.00 0.00 N ATOM 473 CA VAL X 139 -5.196 -9.630 2.628 1.00 0.00 C ATOM 474 C VAL X 139 -6.140 -10.821 2.500 1.00 0.00 C ATOM 475 O VAL X 139 -5.953 -11.854 3.126 1.00 0.00 O ATOM 476 CB VAL X 139 -3.692 -10.026 2.396 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.854 -8.792 2.259 1.00 0.00 C ATOM 478 CG2 VAL X 139 -3.101 -10.827 3.516 1.00 0.00 C ATOM 0 H VAL X 139 -5.000 -9.510 4.714 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.361 -8.884 1.850 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.689 -10.635 1.492 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.814 -9.075 2.099 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -3.206 -8.206 1.410 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -2.932 -8.196 3.169 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -2.062 -11.063 3.286 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.146 -10.250 4.439 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.665 -11.752 3.639 1.00 0.00 H new ATOM 488 N LEU X 140 -7.205 -10.663 1.729 1.00 0.00 N ATOM 489 CA LEU X 140 -8.168 -11.756 1.584 1.00 0.00 C ATOM 490 C LEU X 140 -7.472 -13.007 1.016 1.00 0.00 C ATOM 491 O LEU X 140 -7.810 -14.132 1.378 1.00 0.00 O ATOM 492 CB LEU X 140 -9.442 -11.321 0.821 1.00 0.00 C ATOM 493 CG LEU X 140 -9.528 -10.827 -0.639 1.00 0.00 C ATOM 494 CD1 LEU X 140 -8.266 -10.229 -1.248 1.00 0.00 C ATOM 495 CD2 LEU X 140 -10.013 -11.983 -1.479 1.00 0.00 C ATOM 0 H LEU X 140 -7.426 -9.816 1.205 1.00 0.00 H new ATOM 0 HA LEU X 140 -8.538 -12.035 2.571 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -10.119 -12.174 0.878 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.881 -10.525 1.422 1.00 0.00 H new ATOM 0 HG LEU X 140 -10.215 -9.981 -0.626 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -8.467 -9.924 -2.275 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -7.957 -9.361 -0.666 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -7.470 -10.974 -1.240 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -10.086 -11.670 -2.521 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -9.310 -12.812 -1.398 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -10.993 -12.303 -1.126 1.00 0.00 H new ATOM 507 N ARG X 141 -6.493 -12.813 0.137 1.00 0.00 N ATOM 508 CA ARG X 141 -5.748 -13.936 -0.440 1.00 0.00 C ATOM 509 C ARG X 141 -4.290 -13.944 0.034 1.00 0.00 C ATOM 510 O ARG X 141 -3.883 -13.176 0.889 1.00 0.00 O ATOM 511 CB ARG X 141 -5.768 -13.897 -1.978 1.00 0.00 C ATOM 512 CG ARG X 141 -7.151 -14.067 -2.549 1.00 0.00 C ATOM 513 CD ARG X 141 -7.114 -14.329 -4.050 1.00 0.00 C ATOM 514 NE ARG X 141 -6.485 -15.628 -4.332 1.00 0.00 N ATOM 515 CZ ARG X 141 -7.096 -16.798 -4.235 1.00 0.00 C ATOM 516 NH1 ARG X 141 -8.349 -16.871 -3.875 1.00 0.00 N ATOM 517 NH2 ARG X 141 -6.443 -17.898 -4.498 1.00 0.00 N ATOM 0 H ARG X 141 -6.195 -11.895 -0.192 1.00 0.00 H new ATOM 0 HA ARG X 141 -6.244 -14.844 -0.097 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -5.354 -12.948 -2.318 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -5.121 -14.684 -2.365 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -7.652 -14.895 -2.048 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -7.739 -13.171 -2.351 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -8.127 -14.314 -4.453 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -6.560 -13.534 -4.550 1.00 0.00 H new ATOM 0 HE ARG X 141 -5.507 -15.627 -4.623 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -8.870 -16.019 -3.664 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -8.807 -17.780 -3.804 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -5.463 -17.855 -4.778 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -6.913 -18.800 -4.424 1.00 0.00 H new ATOM 531 N GLN X 142 -3.518 -14.814 -0.585 1.00 0.00 N ATOM 532 CA GLN X 142 -2.097 -14.980 -0.328 1.00 0.00 C ATOM 533 C GLN X 142 -1.302 -13.715 -0.707 1.00 0.00 C ATOM 534 O GLN X 142 -1.384 -13.215 -1.828 1.00 0.00 O ATOM 535 CB GLN X 142 -1.671 -16.256 -1.073 1.00 0.00 C ATOM 536 CG GLN X 142 -1.890 -16.226 -2.600 1.00 0.00 C ATOM 537 CD GLN X 142 -1.796 -17.608 -3.218 1.00 0.00 C ATOM 538 OE1 GLN X 142 -0.909 -17.787 -4.142 1.00 0.00 O flip ATOM 539 NE2 GLN X 142 -2.570 -18.495 -2.875 1.00 0.00 N flip ATOM 0 H GLN X 142 -3.871 -15.446 -1.304 1.00 0.00 H new ATOM 0 HA GLN X 142 -1.881 -15.103 0.733 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -0.614 -16.437 -0.877 1.00 0.00 H new ATOM 0 HB3 GLN X 142 -2.222 -17.101 -0.659 1.00 0.00 H new ATOM 0 HG2 GLN X 142 -2.869 -15.798 -2.817 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -1.148 -15.573 -3.059 1.00 0.00 H new ATOM 0 HE21 GLN X 142 -3.257 -18.317 -2.142 1.00 0.00 H new ATOM 0 HE22 GLN X 142 -2.527 -19.411 -3.323 1.00 0.00 H new ATOM 548 N ALA X 143 -0.565 -13.190 0.264 1.00 0.00 N ATOM 549 CA ALA X 143 0.237 -11.977 0.087 1.00 0.00 C ATOM 550 C ALA X 143 1.690 -12.318 -0.252 1.00 0.00 C ATOM 551 O ALA X 143 2.120 -13.437 -0.043 1.00 0.00 O ATOM 552 CB ALA X 143 0.171 -11.160 1.352 1.00 0.00 C ATOM 0 H ALA X 143 -0.504 -13.591 1.200 1.00 0.00 H new ATOM 0 HA ALA X 143 -0.167 -11.403 -0.747 1.00 0.00 H new ATOM 0 HB1 ALA X 143 0.765 -10.254 1.231 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.865 -10.890 1.557 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.565 -11.744 2.183 1.00 0.00 H new ATOM 558 N LEU X 144 2.443 -11.359 -0.773 1.00 0.00 N ATOM 559 CA LEU X 144 3.844 -11.601 -1.151 1.00 0.00 C ATOM 560 C LEU X 144 4.790 -10.816 -0.240 1.00 0.00 C ATOM 561 O LEU X 144 4.641 -9.610 -0.109 1.00 0.00 O ATOM 562 CB LEU X 144 4.029 -11.203 -2.596 1.00 0.00 C ATOM 563 CG LEU X 144 3.090 -11.959 -3.545 1.00 0.00 C ATOM 564 CD1 LEU X 144 2.186 -11.015 -4.276 1.00 0.00 C ATOM 565 CD2 LEU X 144 3.913 -12.724 -4.539 1.00 0.00 C ATOM 0 H LEU X 144 2.117 -10.408 -0.946 1.00 0.00 H new ATOM 0 HA LEU X 144 4.082 -12.658 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.856 -10.132 -2.698 1.00 0.00 H new ATOM 0 HB3 LEU X 144 5.062 -11.389 -2.890 1.00 0.00 H new ATOM 0 HG LEU X 144 2.473 -12.638 -2.956 1.00 0.00 H new ATOM 0 HD11 LEU X 144 1.532 -11.579 -4.941 1.00 0.00 H new ATOM 0 HD12 LEU X 144 1.582 -10.460 -3.558 1.00 0.00 H new ATOM 0 HD13 LEU X 144 2.785 -10.318 -4.862 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.254 -13.265 -5.218 1.00 0.00 H new ATOM 0 HD22 LEU X 144 4.532 -12.031 -5.109 1.00 0.00 H new ATOM 0 HD23 LEU X 144 4.553 -13.433 -4.013 1.00 0.00 H new ATOM 577 N ARG X 145 5.745 -11.499 0.390 1.00 0.00 N ATOM 578 CA ARG X 145 6.677 -10.880 1.357 1.00 0.00 C ATOM 579 C ARG X 145 8.119 -10.701 0.957 1.00 0.00 C ATOM 580 O ARG X 145 8.860 -11.671 0.892 1.00 0.00 O ATOM 581 CB ARG X 145 6.699 -11.772 2.619 1.00 0.00 C ATOM 582 CG ARG X 145 7.690 -11.362 3.753 1.00 0.00 C ATOM 583 CD ARG X 145 7.231 -10.159 4.545 1.00 0.00 C ATOM 584 NE ARG X 145 8.215 -9.764 5.553 1.00 0.00 N ATOM 585 CZ ARG X 145 7.984 -8.869 6.496 1.00 0.00 C ATOM 586 NH1 ARG X 145 6.821 -8.297 6.582 1.00 0.00 N ATOM 587 NH2 ARG X 145 8.918 -8.552 7.350 1.00 0.00 N ATOM 0 H ARG X 145 5.902 -12.497 0.251 1.00 0.00 H new ATOM 0 HA ARG X 145 6.285 -9.870 1.475 1.00 0.00 H new ATOM 0 HB2 ARG X 145 5.693 -11.793 3.038 1.00 0.00 H new ATOM 0 HB3 ARG X 145 6.937 -12.790 2.311 1.00 0.00 H new ATOM 0 HG2 ARG X 145 7.823 -12.205 4.431 1.00 0.00 H new ATOM 0 HG3 ARG X 145 8.665 -11.149 3.314 1.00 0.00 H new ATOM 0 HD2 ARG X 145 7.050 -9.325 3.867 1.00 0.00 H new ATOM 0 HD3 ARG X 145 6.282 -10.385 5.032 1.00 0.00 H new ATOM 0 HE ARG X 145 9.134 -10.206 5.526 1.00 0.00 H new ATOM 0 HH11 ARG X 145 6.084 -8.539 5.920 1.00 0.00 H new ATOM 0 HH12 ARG X 145 6.645 -7.606 7.311 1.00 0.00 H new ATOM 0 HH21 ARG X 145 9.834 -8.996 7.292 1.00 0.00 H new ATOM 0 HH22 ARG X 145 8.732 -7.860 8.076 1.00 0.00 H new ATOM 601 N CYS X 146 8.567 -9.486 0.712 1.00 0.00 N ATOM 602 CA CYS X 146 9.986 -9.321 0.420 1.00 0.00 C ATOM 603 C CYS X 146 10.698 -9.363 1.790 1.00 0.00 C ATOM 604 O CYS X 146 10.898 -8.340 2.451 1.00 0.00 O ATOM 605 CB CYS X 146 10.267 -8.047 -0.342 1.00 0.00 C ATOM 606 SG CYS X 146 12.055 -7.683 -0.469 1.00 0.00 S ATOM 0 H CYS X 146 8.006 -8.634 0.707 1.00 0.00 H new ATOM 0 HA CYS X 146 10.353 -10.111 -0.235 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.844 -8.126 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.765 -7.215 0.151 1.00 0.00 H new ATOM 0 HG CYS X 146 12.223 -6.518 -1.022 1.00 0.00 H new ATOM 611 N ALA X 147 11.033 -10.570 2.221 1.00 0.00 N ATOM 612 CA ALA X 147 11.685 -10.798 3.502 1.00 0.00 C ATOM 613 C ALA X 147 13.032 -10.097 3.574 1.00 0.00 C ATOM 614 O ALA X 147 13.571 -9.882 4.649 1.00 0.00 O ATOM 615 CB ALA X 147 11.858 -12.294 3.723 1.00 0.00 C ATOM 0 H ALA X 147 10.859 -11.423 1.689 1.00 0.00 H new ATOM 0 HA ALA X 147 11.055 -10.381 4.287 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.346 -12.466 4.682 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.881 -12.777 3.721 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.471 -12.711 2.924 1.00 0.00 H new ATOM 621 N ASN X 148 13.576 -9.763 2.413 1.00 0.00 N ATOM 622 CA ASN X 148 14.864 -9.088 2.337 1.00 0.00 C ATOM 623 C ASN X 148 14.928 -7.715 2.945 1.00 0.00 C ATOM 624 O ASN X 148 16.018 -7.253 3.272 1.00 0.00 O ATOM 625 CB ASN X 148 15.401 -9.065 0.893 1.00 0.00 C ATOM 626 CG ASN X 148 15.802 -10.439 0.390 1.00 0.00 C ATOM 627 OD1 ASN X 148 16.232 -10.598 -0.734 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.678 -11.429 1.228 1.00 0.00 N ATOM 0 H ASN X 148 13.144 -9.949 1.508 1.00 0.00 H new ATOM 0 HA ASN X 148 15.511 -9.698 2.967 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.638 -8.651 0.234 1.00 0.00 H new ATOM 0 HB3 ASN X 148 16.263 -8.399 0.842 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.946 -12.372 0.946 1.00 0.00 H new ATOM 0 HD22 ASN X 148 15.313 -11.261 2.166 1.00 0.00 H new ATOM 635 N CYS X 149 13.792 -7.065 3.132 1.00 0.00 N ATOM 636 CA CYS X 149 13.828 -5.741 3.698 1.00 0.00 C ATOM 637 C CYS X 149 12.502 -5.161 4.159 1.00 0.00 C ATOM 638 O CYS X 149 12.377 -4.623 5.264 1.00 0.00 O ATOM 639 CB CYS X 149 14.398 -4.833 2.589 1.00 0.00 C ATOM 640 SG CYS X 149 13.485 -4.939 1.041 1.00 0.00 S ATOM 0 H CYS X 149 12.864 -7.423 2.906 1.00 0.00 H new ATOM 0 HA CYS X 149 14.424 -5.799 4.609 1.00 0.00 H new ATOM 0 HB2 CYS X 149 14.392 -3.800 2.936 1.00 0.00 H new ATOM 0 HB3 CYS X 149 15.439 -5.102 2.408 1.00 0.00 H new ATOM 0 HG CYS X 149 13.118 -6.169 0.837 1.00 0.00 H new ATOM 645 N LYS X 150 11.540 -5.220 3.265 1.00 0.00 N ATOM 646 CA LYS X 150 10.234 -4.626 3.496 1.00 0.00 C ATOM 647 C LYS X 150 9.081 -5.467 4.050 1.00 0.00 C ATOM 648 O LYS X 150 9.156 -5.984 5.158 1.00 0.00 O ATOM 649 CB LYS X 150 9.850 -3.868 2.231 1.00 0.00 C ATOM 650 CG LYS X 150 10.837 -2.747 1.953 1.00 0.00 C ATOM 651 CD LYS X 150 10.452 -2.048 0.723 1.00 0.00 C ATOM 652 CE LYS X 150 11.462 -0.960 0.324 1.00 0.00 C ATOM 653 NZ LYS X 150 11.649 0.126 1.326 1.00 0.00 N ATOM 0 H LYS X 150 11.636 -5.679 2.359 1.00 0.00 H new ATOM 0 HA LYS X 150 10.382 -3.987 4.366 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.824 -4.554 1.384 1.00 0.00 H new ATOM 0 HB3 LYS X 150 8.846 -3.457 2.339 1.00 0.00 H new ATOM 0 HG2 LYS X 150 10.855 -2.049 2.790 1.00 0.00 H new ATOM 0 HG3 LYS X 150 11.844 -3.152 1.854 1.00 0.00 H new ATOM 0 HD2 LYS X 150 10.361 -2.770 -0.088 1.00 0.00 H new ATOM 0 HD3 LYS X 150 9.470 -1.595 0.858 1.00 0.00 H new ATOM 0 HE2 LYS X 150 12.427 -1.432 0.138 1.00 0.00 H new ATOM 0 HE3 LYS X 150 11.139 -0.514 -0.617 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 12.346 0.811 0.970 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 10.742 0.608 1.489 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 11.990 -0.282 2.220 1.00 0.00 H new ATOM 667 N PHE X 151 7.990 -5.531 3.302 1.00 0.00 N ATOM 668 CA PHE X 151 6.778 -6.199 3.748 1.00 0.00 C ATOM 669 C PHE X 151 6.070 -7.262 2.914 1.00 0.00 C ATOM 670 O PHE X 151 6.512 -7.630 1.831 1.00 0.00 O ATOM 671 CB PHE X 151 5.784 -5.052 3.886 1.00 0.00 C ATOM 672 CG PHE X 151 5.737 -4.126 2.692 1.00 0.00 C ATOM 673 CD1 PHE X 151 5.215 -4.540 1.474 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.200 -2.824 2.804 1.00 0.00 C ATOM 675 CE1 PHE X 151 5.170 -3.673 0.397 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.154 -1.962 1.727 1.00 0.00 C ATOM 677 CZ PHE X 151 5.634 -2.386 0.527 1.00 0.00 C ATOM 0 H PHE X 151 7.920 -5.122 2.370 1.00 0.00 H new ATOM 0 HA PHE X 151 7.098 -6.782 4.612 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.789 -5.466 4.050 1.00 0.00 H new ATOM 0 HB3 PHE X 151 6.038 -4.471 4.773 1.00 0.00 H new ATOM 0 HD1 PHE X 151 4.841 -5.547 1.366 1.00 0.00 H new ATOM 0 HD2 PHE X 151 6.602 -2.480 3.746 1.00 0.00 H new ATOM 0 HE1 PHE X 151 4.769 -4.008 -0.548 1.00 0.00 H new ATOM 0 HE2 PHE X 151 6.527 -0.953 1.827 1.00 0.00 H new ATOM 0 HZ PHE X 151 5.590 -1.708 -0.313 1.00 0.00 H new ATOM 687 N THR X 152 4.930 -7.714 3.447 1.00 0.00 N ATOM 688 CA THR X 152 4.062 -8.689 2.810 1.00 0.00 C ATOM 689 C THR X 152 2.781 -7.976 2.353 1.00 0.00 C ATOM 690 O THR X 152 1.919 -7.631 3.140 1.00 0.00 O ATOM 691 CB THR X 152 3.765 -9.868 3.761 1.00 0.00 C ATOM 692 OG1 THR X 152 2.964 -10.840 3.091 1.00 0.00 O ATOM 693 CG2 THR X 152 3.064 -9.477 5.028 1.00 0.00 C ATOM 0 H THR X 152 4.584 -7.400 4.354 1.00 0.00 H new ATOM 0 HA THR X 152 4.556 -9.117 1.938 1.00 0.00 H new ATOM 0 HB THR X 152 4.739 -10.268 4.042 1.00 0.00 H new ATOM 0 HG1 THR X 152 2.780 -11.587 3.698 1.00 0.00 H new ATOM 0 HG21 THR X 152 2.894 -10.364 5.638 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.681 -8.769 5.581 1.00 0.00 H new ATOM 0 HG23 THR X 152 2.107 -9.014 4.786 1.00 0.00 H new ATOM 701 N CYS X 153 2.716 -7.654 1.077 1.00 0.00 N ATOM 702 CA CYS X 153 1.576 -6.907 0.537 1.00 0.00 C ATOM 703 C CYS X 153 0.608 -7.696 -0.358 1.00 0.00 C ATOM 704 O CYS X 153 0.943 -8.781 -0.850 1.00 0.00 O ATOM 705 CB CYS X 153 2.133 -5.767 -0.304 1.00 0.00 C ATOM 706 SG CYS X 153 3.180 -6.314 -1.663 1.00 0.00 S ATOM 0 H CYS X 153 3.431 -7.892 0.390 1.00 0.00 H new ATOM 0 HA CYS X 153 0.995 -6.597 1.405 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.304 -5.186 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS X 153 2.707 -5.100 0.339 1.00 0.00 H new ATOM 0 HG CYS X 153 2.436 -6.753 -2.635 1.00 0.00 H new ATOM 712 N HIS X 154 -0.576 -7.134 -0.604 1.00 0.00 N ATOM 713 CA HIS X 154 -1.552 -7.785 -1.507 1.00 0.00 C ATOM 714 C HIS X 154 -0.906 -7.919 -2.892 1.00 0.00 C ATOM 715 O HIS X 154 -0.049 -7.103 -3.285 1.00 0.00 O ATOM 716 CB HIS X 154 -2.843 -6.979 -1.803 1.00 0.00 C ATOM 717 CG HIS X 154 -3.700 -6.635 -0.622 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.476 -5.530 0.195 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.833 -7.259 -0.153 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.481 -5.541 1.121 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.289 -6.568 0.928 1.00 0.00 N ATOM 0 H HIS X 154 -0.887 -6.248 -0.205 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.815 -8.710 -0.994 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.560 -6.052 -2.301 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.447 -7.549 -2.509 1.00 0.00 H new ATOM 0 HD1 HIS X 154 -2.718 -4.852 0.118 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.284 -8.147 -0.571 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.599 -4.808 1.906 1.00 0.00 H new ATOM 0 HE2 HIS X 154 -6.108 -6.802 1.489 1.00 0.00 H new ATOM 729 N SER X 155 -1.348 -8.907 -3.659 1.00 0.00 N ATOM 730 CA SER X 155 -0.834 -9.089 -5.011 1.00 0.00 C ATOM 731 C SER X 155 -1.024 -7.792 -5.793 1.00 0.00 C ATOM 732 O SER X 155 -0.108 -7.313 -6.442 1.00 0.00 O ATOM 733 CB SER X 155 -1.498 -10.294 -5.689 1.00 0.00 C ATOM 734 OG SER X 155 -2.916 -10.198 -5.710 1.00 0.00 O ATOM 0 H SER X 155 -2.052 -9.587 -3.373 1.00 0.00 H new ATOM 0 HA SER X 155 0.233 -9.311 -4.979 1.00 0.00 H new ATOM 0 HB2 SER X 155 -1.128 -10.380 -6.711 1.00 0.00 H new ATOM 0 HB3 SER X 155 -1.207 -11.206 -5.167 1.00 0.00 H new ATOM 0 HG SER X 155 -3.291 -10.988 -6.153 1.00 0.00 H new ATOM 740 N GLU X 156 -2.212 -7.214 -5.716 1.00 0.00 N ATOM 741 CA GLU X 156 -2.499 -5.954 -6.391 1.00 0.00 C ATOM 742 C GLU X 156 -1.698 -4.778 -5.798 1.00 0.00 C ATOM 743 O GLU X 156 -1.326 -3.848 -6.521 1.00 0.00 O ATOM 744 CB GLU X 156 -4.016 -5.677 -6.400 1.00 0.00 C ATOM 745 CG GLU X 156 -4.717 -5.543 -5.022 1.00 0.00 C ATOM 746 CD GLU X 156 -5.102 -6.891 -4.386 1.00 0.00 C ATOM 747 OE1 GLU X 156 -4.688 -7.948 -4.923 1.00 0.00 O ATOM 748 OE2 GLU X 156 -5.795 -6.855 -3.351 1.00 0.00 O ATOM 0 H GLU X 156 -2.998 -7.598 -5.191 1.00 0.00 H new ATOM 0 HA GLU X 156 -2.170 -6.050 -7.426 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -4.189 -4.757 -6.959 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -4.504 -6.481 -6.951 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -4.058 -5.006 -4.340 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -5.616 -4.938 -5.140 1.00 0.00 H new ATOM 755 N CYS X 157 -1.389 -4.835 -4.503 1.00 0.00 N ATOM 756 CA CYS X 157 -0.624 -3.775 -3.858 1.00 0.00 C ATOM 757 C CYS X 157 0.850 -3.825 -4.242 1.00 0.00 C ATOM 758 O CYS X 157 1.586 -2.875 -3.989 1.00 0.00 O ATOM 759 CB CYS X 157 -0.803 -3.800 -2.342 1.00 0.00 C ATOM 760 SG CYS X 157 -2.464 -3.390 -1.882 1.00 0.00 S ATOM 0 H CYS X 157 -1.656 -5.601 -3.885 1.00 0.00 H new ATOM 0 HA CYS X 157 -1.021 -2.827 -4.222 1.00 0.00 H new ATOM 0 HB2 CYS X 157 -0.552 -4.790 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS X 157 -0.111 -3.095 -1.880 1.00 0.00 H new ATOM 0 HG CYS X 157 -2.456 -2.759 -0.745 1.00 0.00 H new ATOM 765 N ARG X 158 1.284 -4.911 -4.876 1.00 0.00 N ATOM 766 CA ARG X 158 2.686 -4.993 -5.334 1.00 0.00 C ATOM 767 C ARG X 158 3.020 -3.799 -6.218 1.00 0.00 C ATOM 768 O ARG X 158 4.150 -3.357 -6.254 1.00 0.00 O ATOM 769 CB ARG X 158 2.929 -6.236 -6.189 1.00 0.00 C ATOM 770 CG ARG X 158 3.028 -7.545 -5.439 1.00 0.00 C ATOM 771 CD ARG X 158 4.373 -7.643 -4.715 1.00 0.00 C ATOM 772 NE ARG X 158 5.509 -7.599 -5.644 1.00 0.00 N ATOM 773 CZ ARG X 158 5.995 -8.643 -6.292 1.00 0.00 C ATOM 774 NH1 ARG X 158 5.463 -9.822 -6.147 1.00 0.00 N ATOM 775 NH2 ARG X 158 7.018 -8.497 -7.090 1.00 0.00 N ATOM 0 H ARG X 158 0.712 -5.729 -5.084 1.00 0.00 H new ATOM 0 HA ARG X 158 3.303 -5.021 -4.436 1.00 0.00 H new ATOM 0 HB2 ARG X 158 2.121 -6.317 -6.916 1.00 0.00 H new ATOM 0 HB3 ARG X 158 3.851 -6.091 -6.752 1.00 0.00 H new ATOM 0 HG2 ARG X 158 2.213 -7.622 -4.719 1.00 0.00 H new ATOM 0 HG3 ARG X 158 2.919 -8.379 -6.133 1.00 0.00 H new ATOM 0 HD2 ARG X 158 4.459 -6.825 -4.000 1.00 0.00 H new ATOM 0 HD3 ARG X 158 4.409 -8.571 -4.144 1.00 0.00 H new ATOM 0 HE ARG X 158 5.956 -6.696 -5.801 1.00 0.00 H new ATOM 0 HH11 ARG X 158 4.662 -9.948 -5.528 1.00 0.00 H new ATOM 0 HH12 ARG X 158 5.847 -10.620 -6.653 1.00 0.00 H new ATOM 0 HH21 ARG X 158 7.442 -7.577 -7.213 1.00 0.00 H new ATOM 0 HH22 ARG X 158 7.394 -9.303 -7.590 1.00 0.00 H new ATOM 789 N SER X 159 2.022 -3.290 -6.922 1.00 0.00 N ATOM 790 CA SER X 159 2.186 -2.133 -7.807 1.00 0.00 C ATOM 791 C SER X 159 2.748 -0.889 -7.101 1.00 0.00 C ATOM 792 O SER X 159 3.540 -0.153 -7.669 1.00 0.00 O ATOM 793 CB SER X 159 0.848 -1.799 -8.473 1.00 0.00 C ATOM 794 OG SER X 159 -0.149 -1.506 -7.509 1.00 0.00 O ATOM 0 H SER X 159 1.073 -3.663 -6.901 1.00 0.00 H new ATOM 0 HA SER X 159 2.925 -2.417 -8.556 1.00 0.00 H new ATOM 0 HB2 SER X 159 0.974 -0.946 -9.139 1.00 0.00 H new ATOM 0 HB3 SER X 159 0.526 -2.639 -9.088 1.00 0.00 H new ATOM 0 HG SER X 159 -0.533 -2.342 -7.171 1.00 0.00 H new ATOM 800 N LEU X 160 2.308 -0.661 -5.871 1.00 0.00 N ATOM 801 CA LEU X 160 2.722 0.481 -5.045 1.00 0.00 C ATOM 802 C LEU X 160 4.203 0.501 -4.654 1.00 0.00 C ATOM 803 O LEU X 160 4.657 1.432 -3.985 1.00 0.00 O ATOM 804 CB LEU X 160 1.899 0.485 -3.735 1.00 0.00 C ATOM 805 CG LEU X 160 0.401 0.848 -3.698 1.00 0.00 C ATOM 806 CD1 LEU X 160 0.237 2.320 -4.009 1.00 0.00 C ATOM 807 CD2 LEU X 160 -0.457 0.074 -4.653 1.00 0.00 C ATOM 0 H LEU X 160 1.639 -1.273 -5.404 1.00 0.00 H new ATOM 0 HA LEU X 160 2.546 1.359 -5.667 1.00 0.00 H new ATOM 0 HB2 LEU X 160 1.988 -0.514 -3.308 1.00 0.00 H new ATOM 0 HB3 LEU X 160 2.403 1.170 -3.053 1.00 0.00 H new ATOM 0 HG LEU X 160 0.064 0.592 -2.694 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -0.821 2.581 -3.984 1.00 0.00 H new ATOM 0 HD12 LEU X 160 0.774 2.911 -3.267 1.00 0.00 H new ATOM 0 HD13 LEU X 160 0.639 2.529 -5.000 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -1.493 0.398 -4.555 1.00 0.00 H new ATOM 0 HD22 LEU X 160 -0.116 0.251 -5.673 1.00 0.00 H new ATOM 0 HD23 LEU X 160 -0.386 -0.990 -4.426 1.00 0.00 H new ATOM 819 N ILE X 161 4.967 -0.514 -5.024 1.00 0.00 N ATOM 820 CA ILE X 161 6.380 -0.523 -4.639 1.00 0.00 C ATOM 821 C ILE X 161 7.264 0.410 -5.502 1.00 0.00 C ATOM 822 O ILE X 161 7.673 0.096 -6.612 1.00 0.00 O ATOM 823 CB ILE X 161 6.950 -1.978 -4.522 1.00 0.00 C ATOM 824 CG1 ILE X 161 8.290 -1.966 -3.786 1.00 0.00 C ATOM 825 CG2 ILE X 161 7.151 -2.660 -5.876 1.00 0.00 C ATOM 826 CD1 ILE X 161 8.199 -1.471 -2.347 1.00 0.00 C ATOM 0 H ILE X 161 4.654 -1.317 -5.570 1.00 0.00 H new ATOM 0 HA ILE X 161 6.420 -0.094 -3.638 1.00 0.00 H new ATOM 0 HB ILE X 161 6.203 -2.546 -3.967 1.00 0.00 H new ATOM 0 HG12 ILE X 161 8.704 -2.975 -3.788 1.00 0.00 H new ATOM 0 HG13 ILE X 161 8.989 -1.334 -4.334 1.00 0.00 H new ATOM 0 HG21 ILE X 161 7.548 -3.664 -5.723 1.00 0.00 H new ATOM 0 HG22 ILE X 161 6.196 -2.723 -6.397 1.00 0.00 H new ATOM 0 HG23 ILE X 161 7.853 -2.080 -6.475 1.00 0.00 H new ATOM 0 HD11 ILE X 161 9.189 -1.492 -1.892 1.00 0.00 H new ATOM 0 HD12 ILE X 161 7.816 -0.450 -2.337 1.00 0.00 H new ATOM 0 HD13 ILE X 161 7.526 -2.116 -1.782 1.00 0.00 H new ATOM 838 N GLN X 162 7.559 1.574 -4.952 1.00 0.00 N ATOM 839 CA GLN X 162 8.384 2.573 -5.634 1.00 0.00 C ATOM 840 C GLN X 162 9.847 2.566 -5.167 1.00 0.00 C ATOM 841 O GLN X 162 10.582 3.517 -5.422 1.00 0.00 O ATOM 842 CB GLN X 162 7.787 3.970 -5.416 1.00 0.00 C ATOM 843 CG GLN X 162 6.378 4.147 -6.000 1.00 0.00 C ATOM 844 CD GLN X 162 6.363 4.133 -7.519 1.00 0.00 C ATOM 845 OE1 GLN X 162 5.584 3.428 -8.130 1.00 0.00 O ATOM 846 NE2 GLN X 162 7.214 4.921 -8.127 1.00 0.00 N ATOM 0 H GLN X 162 7.239 1.859 -4.026 1.00 0.00 H new ATOM 0 HA GLN X 162 8.384 2.314 -6.693 1.00 0.00 H new ATOM 0 HB2 GLN X 162 7.754 4.177 -4.346 1.00 0.00 H new ATOM 0 HB3 GLN X 162 8.450 4.711 -5.863 1.00 0.00 H new ATOM 0 HG2 GLN X 162 5.733 3.351 -5.628 1.00 0.00 H new ATOM 0 HG3 GLN X 162 5.959 5.089 -5.646 1.00 0.00 H new ATOM 0 HE21 GLN X 162 7.853 5.499 -7.581 1.00 0.00 H new ATOM 0 HE22 GLN X 162 7.238 4.957 -9.146 1.00 0.00 H new ATOM 855 N LEU X 163 10.271 1.510 -4.481 1.00 0.00 N ATOM 856 CA LEU X 163 11.649 1.430 -3.975 1.00 0.00 C ATOM 857 C LEU X 163 12.081 0.016 -3.571 1.00 0.00 C ATOM 858 O LEU X 163 11.411 -0.638 -2.781 1.00 0.00 O ATOM 859 CB LEU X 163 11.778 2.347 -2.744 1.00 0.00 C ATOM 860 CG LEU X 163 13.128 2.367 -2.015 1.00 0.00 C ATOM 861 CD1 LEU X 163 14.244 2.848 -2.915 1.00 0.00 C ATOM 862 CD2 LEU X 163 13.018 3.291 -0.823 1.00 0.00 C ATOM 0 H LEU X 163 9.691 0.701 -4.261 1.00 0.00 H new ATOM 0 HA LEU X 163 12.300 1.740 -4.793 1.00 0.00 H new ATOM 0 HB2 LEU X 163 11.550 3.366 -3.058 1.00 0.00 H new ATOM 0 HB3 LEU X 163 11.012 2.056 -2.026 1.00 0.00 H new ATOM 0 HG LEU X 163 13.366 1.350 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU X 163 15.183 2.848 -2.362 1.00 0.00 H new ATOM 0 HD12 LEU X 163 14.329 2.184 -3.775 1.00 0.00 H new ATOM 0 HD13 LEU X 163 14.025 3.859 -3.257 1.00 0.00 H new ATOM 0 HD21 LEU X 163 13.970 3.317 -0.293 1.00 0.00 H new ATOM 0 HD22 LEU X 163 12.765 4.295 -1.163 1.00 0.00 H new ATOM 0 HD23 LEU X 163 12.239 2.928 -0.152 1.00 0.00 H new ATOM 874 N ASP X 164 13.204 -0.426 -4.119 1.00 0.00 N ATOM 875 CA ASP X 164 13.800 -1.744 -3.833 1.00 0.00 C ATOM 876 C ASP X 164 14.522 -1.846 -2.505 1.00 0.00 C ATOM 877 O ASP X 164 14.450 -0.935 -1.674 1.00 0.00 O ATOM 878 CB ASP X 164 14.674 -2.239 -4.991 1.00 0.00 C ATOM 879 CG ASP X 164 14.113 -3.504 -5.628 1.00 0.00 C ATOM 880 OD1 ASP X 164 12.900 -3.479 -5.923 1.00 0.00 O ATOM 881 OD2 ASP X 164 14.792 -4.551 -5.500 1.00 0.00 O ATOM 0 H ASP X 164 13.744 0.123 -4.788 1.00 0.00 H new ATOM 0 HA ASP X 164 12.946 -2.414 -3.736 1.00 0.00 H new ATOM 0 HB2 ASP X 164 14.753 -1.457 -5.746 1.00 0.00 H new ATOM 0 HB3 ASP X 164 15.683 -2.433 -4.627 1.00 0.00 H new ATOM 886 N CYS X 165 15.147 -2.998 -2.280 1.00 0.00 N ATOM 887 CA CYS X 165 15.869 -3.255 -1.059 1.00 0.00 C ATOM 888 C CYS X 165 16.807 -2.090 -0.726 1.00 0.00 C ATOM 889 O CYS X 165 17.655 -1.674 -1.515 1.00 0.00 O ATOM 890 CB CYS X 165 16.664 -4.557 -1.188 1.00 0.00 C ATOM 891 SG CYS X 165 15.693 -6.037 -1.326 1.00 0.00 S ATOM 0 H CYS X 165 15.161 -3.772 -2.944 1.00 0.00 H new ATOM 0 HA CYS X 165 15.150 -3.355 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS X 165 17.308 -4.483 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS X 165 17.316 -4.651 -0.320 1.00 0.00 H new ATOM 0 HG CYS X 165 14.674 -5.964 -0.522 1.00 0.00 H new ATOM 896 N ARG X 166 16.579 -1.586 0.473 1.00 0.00 N ATOM 897 CA ARG X 166 17.342 -0.462 1.053 1.00 0.00 C ATOM 898 C ARG X 166 18.852 -0.732 1.026 1.00 0.00 C ATOM 899 O ARG X 166 19.251 -1.878 1.323 1.00 0.00 O ATOM 900 CB ARG X 166 16.908 -0.163 2.503 1.00 0.00 C ATOM 901 CG ARG X 166 17.269 -1.274 3.514 1.00 0.00 C ATOM 902 CD ARG X 166 16.845 -0.943 4.942 1.00 0.00 C ATOM 903 NE ARG X 166 15.396 -0.935 5.131 1.00 0.00 N ATOM 904 CZ ARG X 166 14.682 -2.024 5.359 1.00 0.00 C ATOM 905 NH1 ARG X 166 15.256 -3.190 5.416 1.00 0.00 N ATOM 906 NH2 ARG X 166 13.394 -1.940 5.529 1.00 0.00 N ATOM 907 OXT ARG X 166 19.567 0.243 0.731 1.00 0.00 O ATOM 0 H ARG X 166 15.850 -1.942 1.092 1.00 0.00 H new ATOM 0 HA ARG X 166 17.124 0.408 0.433 1.00 0.00 H new ATOM 0 HB2 ARG X 166 17.372 0.770 2.824 1.00 0.00 H new ATOM 0 HB3 ARG X 166 15.830 -0.006 2.523 1.00 0.00 H new ATOM 0 HG2 ARG X 166 16.794 -2.205 3.207 1.00 0.00 H new ATOM 0 HG3 ARG X 166 18.346 -1.443 3.491 1.00 0.00 H new ATOM 0 HD2 ARG X 166 17.289 -1.670 5.622 1.00 0.00 H new ATOM 0 HD3 ARG X 166 17.245 0.034 5.214 1.00 0.00 H new ATOM 0 HE ARG X 166 14.909 -0.040 5.084 1.00 0.00 H new ATOM 0 HH11 ARG X 166 16.264 -3.269 5.284 1.00 0.00 H new ATOM 0 HH12 ARG X 166 14.698 -4.025 5.592 1.00 0.00 H new ATOM 0 HH21 ARG X 166 12.932 -1.032 5.486 1.00 0.00 H new ATOM 0 HH22 ARG X 166 12.847 -2.783 5.705 1.00 0.00 H new