USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 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 -143:sc= -0.152 USER MOD Set 1.2: X 135 CYS SG : rot 151:sc= 2.46 USER MOD Set 1.3: X 154 HIS : +bothHN:sc= -3.29 K(o=-0.93,f=-11!) USER MOD Set 1.4: X 157 CYS SG : rot -145:sc= 0.0543 USER MOD Set 2.1: X 118 HIS : no HD1:sc= -0.211 K(o=-1.4,f=-6.5!) USER MOD Set 2.2: X 146 CYS SG : rot -174:sc= 1.69 USER MOD Set 2.3: X 148 ASN : amide:sc= 0.0907 K(o=-1.4,f=-8.4!) USER MOD Set 2.4: X 149 CYS SG : rot -42:sc= -2.45! USER MOD Set 2.5: X 165 CYS SG : rot -81:sc= -0.53 USER MOD Single : X 142 GLN : amide:sc= 2.09 K(o=2.1,f=-5.6!) USER MOD Single : X 150 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 152 THR OG1 : rot -160:sc= 0 USER MOD Single : X 153 CYS SG : rot 80:sc= 0.0372 USER MOD Single : X 155 SER OG : rot 180:sc= 0 USER MOD Single : X 159 SER OG : rot 180:sc= 0 USER MOD Single : X 162 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD ----------------------------------------------------------------- ATOM 152 N HIS X 118 12.646 -6.256 -5.071 1.00 0.00 N ATOM 153 CA HIS X 118 11.776 -6.907 -4.078 1.00 0.00 C ATOM 154 C HIS X 118 11.300 -8.287 -4.519 1.00 0.00 C ATOM 155 O HIS X 118 10.488 -8.439 -5.428 1.00 0.00 O ATOM 156 CB HIS X 118 10.552 -6.083 -3.709 1.00 0.00 C ATOM 157 CG HIS X 118 10.850 -4.809 -2.990 1.00 0.00 C ATOM 158 ND1 HIS X 118 11.789 -4.703 -1.961 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.263 -3.579 -3.128 1.00 0.00 C ATOM 160 CE1 HIS X 118 11.743 -3.405 -1.554 1.00 0.00 C ATOM 161 NE2 HIS X 118 10.843 -2.723 -2.246 1.00 0.00 N ATOM 0 HA HIS X 118 12.416 -7.003 -3.201 1.00 0.00 H new ATOM 0 HB2 HIS X 118 10.000 -5.850 -4.620 1.00 0.00 H new ATOM 0 HB3 HIS X 118 9.896 -6.691 -3.086 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.473 -3.331 -3.821 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.358 -2.987 -0.771 1.00 0.00 H new ATOM 0 HE2 HIS X 118 10.624 -1.733 -2.137 1.00 0.00 H new ATOM 169 N ARG X 119 11.825 -9.295 -3.839 1.00 0.00 N ATOM 170 CA ARG X 119 11.499 -10.691 -4.110 1.00 0.00 C ATOM 171 C ARG X 119 10.041 -11.048 -3.860 1.00 0.00 C ATOM 172 O ARG X 119 9.473 -11.816 -4.624 1.00 0.00 O ATOM 173 CB ARG X 119 12.478 -11.591 -3.352 1.00 0.00 C ATOM 174 CG ARG X 119 12.398 -11.452 -1.838 1.00 0.00 C ATOM 175 CD ARG X 119 13.509 -12.208 -1.163 1.00 0.00 C ATOM 176 NE ARG X 119 13.466 -13.652 -1.337 1.00 0.00 N ATOM 177 CZ ARG X 119 14.378 -14.462 -0.836 1.00 0.00 C ATOM 178 NH1 ARG X 119 15.379 -13.975 -0.152 1.00 0.00 N ATOM 179 NH2 ARG X 119 14.287 -15.752 -1.014 1.00 0.00 N ATOM 0 H ARG X 119 12.493 -9.169 -3.079 1.00 0.00 H new ATOM 0 HA ARG X 119 11.619 -10.861 -5.180 1.00 0.00 H new ATOM 0 HB2 ARG X 119 12.286 -12.629 -3.622 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.493 -11.360 -3.675 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.452 -10.399 -1.564 1.00 0.00 H new ATOM 0 HG3 ARG X 119 11.436 -11.824 -1.486 1.00 0.00 H new ATOM 0 HD2 ARG X 119 14.462 -11.840 -1.543 1.00 0.00 H new ATOM 0 HD3 ARG X 119 13.484 -11.985 -0.096 1.00 0.00 H new ATOM 0 HE ARG X 119 12.696 -14.056 -1.870 1.00 0.00 H new ATOM 0 HH11 ARG X 119 15.455 -12.968 -0.006 1.00 0.00 H new ATOM 0 HH12 ARG X 119 16.085 -14.601 0.236 1.00 0.00 H new ATOM 0 HH21 ARG X 119 13.506 -16.140 -1.544 1.00 0.00 H new ATOM 0 HH22 ARG X 119 14.996 -16.372 -0.623 1.00 0.00 H new ATOM 193 N PHE X 120 9.443 -10.511 -2.800 1.00 0.00 N ATOM 194 CA PHE X 120 8.035 -10.787 -2.498 1.00 0.00 C ATOM 195 C PHE X 120 7.729 -12.282 -2.406 1.00 0.00 C ATOM 196 O PHE X 120 6.991 -12.827 -3.214 1.00 0.00 O ATOM 197 CB PHE X 120 7.080 -10.078 -3.451 1.00 0.00 C ATOM 198 CG PHE X 120 7.116 -8.585 -3.347 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.753 -7.975 -2.163 1.00 0.00 C ATOM 200 CD2 PHE X 120 7.462 -7.789 -4.425 1.00 0.00 C ATOM 201 CE1 PHE X 120 6.750 -6.616 -2.040 1.00 0.00 C ATOM 202 CE2 PHE X 120 7.445 -6.405 -4.308 1.00 0.00 C ATOM 203 CZ PHE X 120 7.091 -5.818 -3.108 1.00 0.00 C ATOM 0 H PHE X 120 9.904 -9.887 -2.138 1.00 0.00 H new ATOM 0 HA PHE X 120 7.863 -10.369 -1.506 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.322 -10.367 -4.474 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.064 -10.422 -3.254 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.466 -8.584 -1.319 1.00 0.00 H new ATOM 0 HD2 PHE X 120 7.746 -8.246 -5.361 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.478 -6.163 -1.098 1.00 0.00 H new ATOM 0 HE2 PHE X 120 7.708 -5.788 -5.154 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.082 -4.743 -3.009 1.00 0.00 H new ATOM 213 N VAL X 121 8.347 -12.956 -1.455 1.00 0.00 N ATOM 214 CA VAL X 121 8.112 -14.402 -1.275 1.00 0.00 C ATOM 215 C VAL X 121 6.659 -14.631 -0.860 1.00 0.00 C ATOM 216 O VAL X 121 6.220 -14.216 0.202 1.00 0.00 O ATOM 217 CB VAL X 121 9.010 -15.036 -0.216 1.00 0.00 C ATOM 218 CG1 VAL X 121 8.734 -16.530 -0.094 1.00 0.00 C ATOM 219 CG2 VAL X 121 10.466 -14.806 -0.548 1.00 0.00 C ATOM 0 H VAL X 121 9.009 -12.546 -0.796 1.00 0.00 H new ATOM 0 HA VAL X 121 8.342 -14.872 -2.231 1.00 0.00 H new ATOM 0 HB VAL X 121 8.787 -14.563 0.740 1.00 0.00 H new ATOM 0 HG11 VAL X 121 9.386 -16.960 0.667 1.00 0.00 H new ATOM 0 HG12 VAL X 121 7.693 -16.686 0.190 1.00 0.00 H new ATOM 0 HG13 VAL X 121 8.925 -17.015 -1.051 1.00 0.00 H new ATOM 0 HG21 VAL X 121 11.091 -15.265 0.218 1.00 0.00 H new ATOM 0 HG22 VAL X 121 10.693 -15.252 -1.516 1.00 0.00 H new ATOM 0 HG23 VAL X 121 10.666 -13.735 -0.585 1.00 0.00 H new ATOM 229 N GLU X 122 5.936 -15.303 -1.729 1.00 0.00 N ATOM 230 CA GLU X 122 4.518 -15.624 -1.537 1.00 0.00 C ATOM 231 C GLU X 122 4.268 -16.433 -0.262 1.00 0.00 C ATOM 232 O GLU X 122 4.829 -17.514 -0.086 1.00 0.00 O ATOM 233 CB GLU X 122 4.050 -16.412 -2.766 1.00 0.00 C ATOM 234 CG GLU X 122 2.586 -16.801 -2.767 1.00 0.00 C ATOM 235 CD GLU X 122 2.194 -17.542 -4.047 1.00 0.00 C ATOM 236 OE1 GLU X 122 3.103 -17.793 -4.868 1.00 0.00 O ATOM 237 OE2 GLU X 122 0.973 -17.723 -4.259 1.00 0.00 O ATOM 0 H GLU X 122 6.314 -15.653 -2.609 1.00 0.00 H new ATOM 0 HA GLU X 122 3.957 -14.696 -1.425 1.00 0.00 H new ATOM 0 HB2 GLU X 122 4.251 -15.817 -3.657 1.00 0.00 H new ATOM 0 HB3 GLU X 122 4.650 -17.319 -2.846 1.00 0.00 H new ATOM 0 HG2 GLU X 122 2.377 -17.433 -1.903 1.00 0.00 H new ATOM 0 HG3 GLU X 122 1.972 -15.906 -2.663 1.00 0.00 H new ATOM 244 N LEU X 123 3.440 -15.918 0.641 1.00 0.00 N ATOM 245 CA LEU X 123 3.153 -16.645 1.869 1.00 0.00 C ATOM 246 C LEU X 123 2.114 -17.732 1.664 1.00 0.00 C ATOM 247 O LEU X 123 1.196 -17.608 0.859 1.00 0.00 O ATOM 248 CB LEU X 123 2.674 -15.719 2.979 1.00 0.00 C ATOM 249 CG LEU X 123 3.680 -14.702 3.516 1.00 0.00 C ATOM 250 CD1 LEU X 123 3.005 -14.071 4.684 1.00 0.00 C ATOM 251 CD2 LEU X 123 4.985 -15.333 3.958 1.00 0.00 C ATOM 0 H LEU X 123 2.966 -15.020 0.549 1.00 0.00 H new ATOM 0 HA LEU X 123 4.096 -17.105 2.163 1.00 0.00 H new ATOM 0 HB2 LEU X 123 1.804 -15.174 2.614 1.00 0.00 H new ATOM 0 HB3 LEU X 123 2.337 -16.335 3.813 1.00 0.00 H new ATOM 0 HG LEU X 123 3.950 -13.992 2.734 1.00 0.00 H new ATOM 0 HD11 LEU X 123 3.666 -13.326 5.127 1.00 0.00 H new ATOM 0 HD12 LEU X 123 2.084 -13.590 4.356 1.00 0.00 H new ATOM 0 HD13 LEU X 123 2.771 -14.835 5.425 1.00 0.00 H new ATOM 0 HD21 LEU X 123 5.656 -14.559 4.329 1.00 0.00 H new ATOM 0 HD22 LEU X 123 4.790 -16.055 4.751 1.00 0.00 H new ATOM 0 HD23 LEU X 123 5.449 -15.840 3.112 1.00 0.00 H new ATOM 330 N PRO X 129 -7.978 -14.600 7.462 1.00 0.00 N ATOM 331 CA PRO X 129 -7.382 -13.263 7.358 1.00 0.00 C ATOM 332 C PRO X 129 -5.915 -13.170 7.754 1.00 0.00 C ATOM 333 O PRO X 129 -5.460 -13.773 8.724 1.00 0.00 O ATOM 334 CB PRO X 129 -8.227 -12.440 8.335 1.00 0.00 C ATOM 335 CG PRO X 129 -8.646 -13.426 9.359 1.00 0.00 C ATOM 336 CD PRO X 129 -8.964 -14.664 8.556 1.00 0.00 C ATOM 0 HA PRO X 129 -7.388 -12.928 6.321 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -7.650 -11.627 8.775 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -9.086 -11.989 7.839 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -7.853 -13.612 10.084 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -9.514 -13.078 9.918 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -8.853 -15.572 9.149 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -9.987 -14.652 8.181 1.00 0.00 H new ATOM 344 N GLY X 130 -5.188 -12.385 6.982 1.00 0.00 N ATOM 345 CA GLY X 130 -3.779 -12.140 7.227 1.00 0.00 C ATOM 346 C GLY X 130 -3.804 -10.723 6.745 1.00 0.00 C ATOM 347 O GLY X 130 -4.804 -10.408 6.137 1.00 0.00 O ATOM 0 H GLY X 130 -5.558 -11.898 6.166 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -3.493 -12.241 8.274 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -3.116 -12.786 6.652 1.00 0.00 H new ATOM 351 N TRP X 131 -2.834 -9.864 7.005 1.00 0.00 N ATOM 352 CA TRP X 131 -2.940 -8.473 6.542 1.00 0.00 C ATOM 353 C TRP X 131 -1.719 -7.992 5.773 1.00 0.00 C ATOM 354 O TRP X 131 -0.624 -8.535 5.894 1.00 0.00 O ATOM 355 CB TRP X 131 -3.170 -7.569 7.757 1.00 0.00 C ATOM 356 CG TRP X 131 -4.136 -8.222 8.689 1.00 0.00 C ATOM 357 CD1 TRP X 131 -5.488 -8.110 8.734 1.00 0.00 C ATOM 358 CD2 TRP X 131 -3.787 -9.144 9.709 1.00 0.00 C ATOM 359 NE1 TRP X 131 -6.003 -8.919 9.715 1.00 0.00 N ATOM 360 CE2 TRP X 131 -4.972 -9.568 10.336 1.00 0.00 C ATOM 361 CE3 TRP X 131 -2.582 -9.664 10.133 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -4.971 -10.493 11.375 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -2.557 -10.577 11.166 1.00 0.00 C ATOM 364 CH2 TRP X 131 -3.755 -10.986 11.785 1.00 0.00 C ATOM 0 H TRP X 131 -1.982 -10.087 7.519 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.777 -8.427 5.846 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -2.226 -7.382 8.268 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -3.556 -6.602 7.436 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -6.075 -7.474 8.089 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -6.992 -9.020 9.943 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -1.662 -9.357 9.658 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -5.891 -10.812 11.842 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -1.614 -10.981 11.503 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -3.717 -11.699 12.595 1.00 0.00 H new ATOM 375 N CYS X 132 -1.945 -6.955 4.994 1.00 0.00 N ATOM 376 CA CYS X 132 -0.916 -6.299 4.194 1.00 0.00 C ATOM 377 C CYS X 132 -0.339 -5.339 5.203 1.00 0.00 C ATOM 378 O CYS X 132 -0.968 -4.328 5.464 1.00 0.00 O ATOM 379 CB CYS X 132 -1.585 -5.562 3.037 1.00 0.00 C ATOM 380 SG CYS X 132 -0.512 -4.581 2.009 1.00 0.00 S ATOM 0 H CYS X 132 -2.867 -6.531 4.893 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.171 -6.955 3.744 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.087 -6.296 2.407 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.358 -4.911 3.446 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.128 -3.493 1.653 1.00 0.00 H new ATOM 385 N ASP X 133 0.827 -5.629 5.766 1.00 0.00 N ATOM 386 CA ASP X 133 1.387 -4.741 6.814 1.00 0.00 C ATOM 387 C ASP X 133 1.501 -3.319 6.266 1.00 0.00 C ATOM 388 O ASP X 133 1.330 -2.340 6.985 1.00 0.00 O ATOM 389 CB ASP X 133 2.697 -5.280 7.438 1.00 0.00 C ATOM 390 CG ASP X 133 3.880 -5.244 6.498 1.00 0.00 C ATOM 391 OD1 ASP X 133 4.290 -4.116 6.199 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.579 -6.290 6.414 1.00 0.00 O ATOM 0 H ASP X 133 1.399 -6.441 5.535 1.00 0.00 H new ATOM 0 HA ASP X 133 0.696 -4.720 7.656 1.00 0.00 H new ATOM 0 HB2 ASP X 133 2.933 -4.695 8.327 1.00 0.00 H new ATOM 0 HB3 ASP X 133 2.537 -6.307 7.766 1.00 0.00 H new ATOM 397 N LEU X 134 1.736 -3.239 4.968 1.00 0.00 N ATOM 398 CA LEU X 134 1.806 -1.983 4.249 1.00 0.00 C ATOM 399 C LEU X 134 0.463 -1.218 4.346 1.00 0.00 C ATOM 400 O LEU X 134 0.431 -0.047 4.715 1.00 0.00 O ATOM 401 CB LEU X 134 2.168 -2.298 2.797 1.00 0.00 C ATOM 402 CG LEU X 134 1.813 -1.268 1.732 1.00 0.00 C ATOM 403 CD1 LEU X 134 2.526 0.042 1.935 1.00 0.00 C ATOM 404 CD2 LEU X 134 2.176 -1.854 0.400 1.00 0.00 C ATOM 0 H LEU X 134 1.885 -4.057 4.377 1.00 0.00 H new ATOM 0 HA LEU X 134 2.566 -1.335 4.686 1.00 0.00 H new ATOM 0 HB2 LEU X 134 3.243 -2.469 2.751 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.684 -3.237 2.528 1.00 0.00 H new ATOM 0 HG LEU X 134 0.747 -1.047 1.793 1.00 0.00 H new ATOM 0 HD11 LEU X 134 2.237 0.739 1.149 1.00 0.00 H new ATOM 0 HD12 LEU X 134 2.255 0.457 2.906 1.00 0.00 H new ATOM 0 HD13 LEU X 134 3.603 -0.120 1.898 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.935 -1.142 -0.389 1.00 0.00 H new ATOM 0 HD22 LEU X 134 3.244 -2.073 0.377 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.614 -2.774 0.242 1.00 0.00 H new ATOM 416 N CYS X 135 -0.634 -1.880 3.984 1.00 0.00 N ATOM 417 CA CYS X 135 -1.963 -1.249 4.023 1.00 0.00 C ATOM 418 C CYS X 135 -2.633 -1.172 5.403 1.00 0.00 C ATOM 419 O CYS X 135 -3.459 -0.301 5.666 1.00 0.00 O ATOM 420 CB CYS X 135 -2.935 -2.039 3.131 1.00 0.00 C ATOM 421 SG CYS X 135 -2.719 -1.821 1.390 1.00 0.00 S ATOM 0 H CYS X 135 -0.636 -2.848 3.661 1.00 0.00 H new ATOM 0 HA CYS X 135 -1.774 -0.229 3.689 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -2.833 -3.099 3.362 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -3.954 -1.753 3.392 1.00 0.00 H new ATOM 0 HG CYS X 135 -3.098 -2.897 0.768 1.00 0.00 H new ATOM 426 N GLY X 136 -2.331 -2.151 6.235 1.00 0.00 N ATOM 427 CA GLY X 136 -2.935 -2.276 7.551 1.00 0.00 C ATOM 428 C GLY X 136 -4.250 -3.030 7.391 1.00 0.00 C ATOM 429 O GLY X 136 -4.905 -3.412 8.355 1.00 0.00 O ATOM 0 H GLY X 136 -1.657 -2.885 6.018 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.268 -2.810 8.228 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.109 -1.292 7.986 1.00 0.00 H new ATOM 433 N ARG X 137 -4.632 -3.240 6.135 1.00 0.00 N ATOM 434 CA ARG X 137 -5.865 -3.931 5.766 1.00 0.00 C ATOM 435 C ARG X 137 -5.649 -5.402 5.445 1.00 0.00 C ATOM 436 O ARG X 137 -4.617 -5.777 4.894 1.00 0.00 O ATOM 437 CB ARG X 137 -6.418 -3.251 4.522 1.00 0.00 C ATOM 438 CG ARG X 137 -6.790 -1.797 4.764 1.00 0.00 C ATOM 439 CD ARG X 137 -7.239 -1.131 3.492 1.00 0.00 C ATOM 440 NE ARG X 137 -6.158 -0.966 2.516 1.00 0.00 N ATOM 441 CZ ARG X 137 -6.317 -0.436 1.317 1.00 0.00 C ATOM 442 NH1 ARG X 137 -7.495 -0.030 0.929 1.00 0.00 N ATOM 443 NH2 ARG X 137 -5.299 -0.317 0.515 1.00 0.00 N ATOM 0 H ARG X 137 -4.085 -2.930 5.331 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.546 -3.879 6.615 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.677 -3.304 3.724 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.298 -3.794 4.177 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -7.586 -1.741 5.507 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -5.933 -1.263 5.174 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.039 -1.720 3.043 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -7.658 -0.153 3.729 1.00 0.00 H new ATOM 0 HE ARG X 137 -5.224 -1.280 2.780 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -8.297 -0.122 1.553 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -7.614 0.379 0.002 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -4.376 -0.633 0.812 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -5.424 0.093 -0.411 1.00 0.00 H new ATOM 457 N GLU X 138 -6.625 -6.227 5.785 1.00 0.00 N ATOM 458 CA GLU X 138 -6.561 -7.667 5.518 1.00 0.00 C ATOM 459 C GLU X 138 -6.338 -7.990 4.030 1.00 0.00 C ATOM 460 O GLU X 138 -6.874 -7.326 3.137 1.00 0.00 O ATOM 461 CB GLU X 138 -7.818 -8.374 6.039 1.00 0.00 C ATOM 462 CG GLU X 138 -9.125 -7.920 5.401 1.00 0.00 C ATOM 463 CD GLU X 138 -10.326 -8.654 5.978 1.00 0.00 C ATOM 464 OE1 GLU X 138 -10.111 -9.487 6.887 1.00 0.00 O ATOM 465 OE2 GLU X 138 -11.448 -8.358 5.520 1.00 0.00 O ATOM 0 H GLU X 138 -7.481 -5.927 6.251 1.00 0.00 H new ATOM 0 HA GLU X 138 -5.691 -8.044 6.057 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -7.706 -9.446 5.878 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -7.884 -8.218 7.116 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -9.249 -6.848 5.552 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -9.080 -8.087 4.325 1.00 0.00 H new ATOM 472 N VAL X 139 -5.542 -9.014 3.774 1.00 0.00 N ATOM 473 CA VAL X 139 -5.224 -9.473 2.432 1.00 0.00 C ATOM 474 C VAL X 139 -6.112 -10.622 1.967 1.00 0.00 C ATOM 475 O VAL X 139 -5.914 -11.778 2.312 1.00 0.00 O ATOM 476 CB VAL X 139 -3.731 -9.904 2.315 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.860 -8.722 2.375 1.00 0.00 C ATOM 478 CG2 VAL X 139 -3.315 -10.847 3.435 1.00 0.00 C ATOM 0 H VAL X 139 -5.090 -9.560 4.507 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.412 -8.618 1.782 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.628 -10.421 1.361 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.819 -9.033 2.292 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -3.104 -8.048 1.554 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -3.011 -8.207 3.324 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -2.267 -11.120 3.311 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.450 -10.352 4.397 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.930 -11.746 3.401 1.00 0.00 H new ATOM 488 N LEU X 140 -7.109 -10.290 1.169 1.00 0.00 N ATOM 489 CA LEU X 140 -7.997 -11.282 0.619 1.00 0.00 C ATOM 490 C LEU X 140 -7.146 -12.271 -0.201 1.00 0.00 C ATOM 491 O LEU X 140 -7.305 -13.487 -0.128 1.00 0.00 O ATOM 492 CB LEU X 140 -9.063 -10.582 -0.224 1.00 0.00 C ATOM 493 CG LEU X 140 -9.856 -11.481 -1.154 1.00 0.00 C ATOM 494 CD1 LEU X 140 -10.647 -12.535 -0.404 1.00 0.00 C ATOM 495 CD2 LEU X 140 -10.790 -10.647 -1.990 1.00 0.00 C ATOM 0 H LEU X 140 -7.321 -9.332 0.889 1.00 0.00 H new ATOM 0 HA LEU X 140 -8.519 -11.841 1.396 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -9.759 -10.079 0.447 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -8.579 -9.808 -0.820 1.00 0.00 H new ATOM 0 HG LEU X 140 -9.141 -12.002 -1.791 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -11.197 -13.152 -1.115 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -9.965 -13.163 0.169 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -11.349 -12.049 0.274 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -11.358 -11.295 -2.657 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -11.476 -10.106 -1.339 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -10.213 -9.935 -2.580 1.00 0.00 H new ATOM 507 N ARG X 141 -6.267 -11.716 -1.029 1.00 0.00 N ATOM 508 CA ARG X 141 -5.368 -12.519 -1.866 1.00 0.00 C ATOM 509 C ARG X 141 -4.163 -12.888 -1.010 1.00 0.00 C ATOM 510 O ARG X 141 -3.933 -12.274 0.007 1.00 0.00 O ATOM 511 CB ARG X 141 -4.933 -11.725 -3.108 1.00 0.00 C ATOM 512 CG ARG X 141 -6.094 -11.252 -4.019 1.00 0.00 C ATOM 513 CD ARG X 141 -6.840 -12.410 -4.703 1.00 0.00 C ATOM 514 NE ARG X 141 -7.663 -13.160 -3.755 1.00 0.00 N ATOM 515 CZ ARG X 141 -8.422 -14.191 -4.072 1.00 0.00 C ATOM 516 NH1 ARG X 141 -8.488 -14.606 -5.307 1.00 0.00 N ATOM 517 NH2 ARG X 141 -9.109 -14.799 -3.144 1.00 0.00 N ATOM 0 H ARG X 141 -6.154 -10.709 -1.142 1.00 0.00 H new ATOM 0 HA ARG X 141 -5.873 -13.418 -2.221 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -4.366 -10.852 -2.783 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -4.256 -12.343 -3.698 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -6.801 -10.674 -3.424 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -5.698 -10.582 -4.783 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -7.471 -12.016 -5.500 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -6.119 -13.082 -5.170 1.00 0.00 H new ATOM 0 HE ARG X 141 -7.649 -12.865 -2.779 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -7.951 -14.133 -6.033 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -9.077 -15.404 -5.546 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -9.058 -14.477 -2.178 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -9.697 -15.597 -3.385 1.00 0.00 H new ATOM 531 N GLN X 142 -3.385 -13.870 -1.424 1.00 0.00 N ATOM 532 CA GLN X 142 -2.214 -14.269 -0.670 1.00 0.00 C ATOM 533 C GLN X 142 -1.220 -13.116 -0.654 1.00 0.00 C ATOM 534 O GLN X 142 -1.014 -12.417 -1.653 1.00 0.00 O ATOM 535 CB GLN X 142 -1.602 -15.573 -1.203 1.00 0.00 C ATOM 536 CG GLN X 142 -1.066 -15.550 -2.633 1.00 0.00 C ATOM 537 CD GLN X 142 -2.091 -15.949 -3.682 1.00 0.00 C ATOM 538 OE1 GLN X 142 -3.233 -15.488 -3.681 1.00 0.00 O ATOM 539 NE2 GLN X 142 -1.690 -16.808 -4.578 1.00 0.00 N ATOM 0 H GLN X 142 -3.543 -14.405 -2.278 1.00 0.00 H new ATOM 0 HA GLN X 142 -2.505 -14.489 0.357 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -0.787 -15.861 -0.540 1.00 0.00 H new ATOM 0 HB3 GLN X 142 -2.359 -16.355 -1.137 1.00 0.00 H new ATOM 0 HG2 GLN X 142 -0.702 -14.548 -2.858 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -0.211 -16.222 -2.701 1.00 0.00 H new ATOM 0 HE21 GLN X 142 -0.736 -17.169 -4.548 1.00 0.00 H new ATOM 0 HE22 GLN X 142 -2.330 -17.119 -5.309 1.00 0.00 H new ATOM 548 N ALA X 143 -0.643 -12.893 0.507 1.00 0.00 N ATOM 549 CA ALA X 143 0.302 -11.823 0.699 1.00 0.00 C ATOM 550 C ALA X 143 1.716 -12.247 0.376 1.00 0.00 C ATOM 551 O ALA X 143 2.153 -13.329 0.752 1.00 0.00 O ATOM 552 CB ALA X 143 0.207 -11.342 2.067 1.00 0.00 C ATOM 0 H ALA X 143 -0.818 -13.451 1.343 1.00 0.00 H new ATOM 0 HA ALA X 143 0.053 -11.018 0.008 1.00 0.00 H new ATOM 0 HB1 ALA X 143 0.920 -10.532 2.218 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.803 -10.976 2.255 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.432 -12.157 2.756 1.00 0.00 H new ATOM 558 N LEU X 144 2.423 -11.406 -0.349 1.00 0.00 N ATOM 559 CA LEU X 144 3.789 -11.707 -0.733 1.00 0.00 C ATOM 560 C LEU X 144 4.720 -10.810 0.044 1.00 0.00 C ATOM 561 O LEU X 144 4.489 -9.610 0.160 1.00 0.00 O ATOM 562 CB LEU X 144 3.973 -11.504 -2.201 1.00 0.00 C ATOM 563 CG LEU X 144 3.022 -12.343 -3.053 1.00 0.00 C ATOM 564 CD1 LEU X 144 1.957 -11.516 -3.667 1.00 0.00 C ATOM 565 CD2 LEU X 144 3.822 -12.990 -4.114 1.00 0.00 C ATOM 0 H LEU X 144 2.076 -10.508 -0.685 1.00 0.00 H new ATOM 0 HA LEU X 144 4.013 -12.750 -0.507 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.825 -10.450 -2.436 1.00 0.00 H new ATOM 0 HB3 LEU X 144 5.001 -11.749 -2.468 1.00 0.00 H new ATOM 0 HG LEU X 144 2.531 -13.082 -2.419 1.00 0.00 H new ATOM 0 HD11 LEU X 144 1.302 -12.151 -4.264 1.00 0.00 H new ATOM 0 HD12 LEU X 144 1.375 -11.031 -2.883 1.00 0.00 H new ATOM 0 HD13 LEU X 144 2.409 -10.757 -4.306 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.170 -13.598 -4.741 1.00 0.00 H new ATOM 0 HD22 LEU X 144 4.303 -12.226 -4.724 1.00 0.00 H new ATOM 0 HD23 LEU X 144 4.583 -13.624 -3.660 1.00 0.00 H new ATOM 577 N ARG X 145 5.760 -11.397 0.602 1.00 0.00 N ATOM 578 CA ARG X 145 6.674 -10.650 1.449 1.00 0.00 C ATOM 579 C ARG X 145 8.081 -10.533 0.974 1.00 0.00 C ATOM 580 O ARG X 145 8.787 -11.536 0.885 1.00 0.00 O ATOM 581 CB ARG X 145 6.736 -11.313 2.830 1.00 0.00 C ATOM 582 CG ARG X 145 7.618 -10.513 3.803 1.00 0.00 C ATOM 583 CD ARG X 145 7.602 -11.047 5.223 1.00 0.00 C ATOM 584 NE ARG X 145 8.438 -10.201 6.083 1.00 0.00 N ATOM 585 CZ ARG X 145 8.034 -9.063 6.635 1.00 0.00 C ATOM 586 NH1 ARG X 145 6.818 -8.622 6.443 1.00 0.00 N ATOM 587 NH2 ARG X 145 8.851 -8.371 7.377 1.00 0.00 N ATOM 0 H ARG X 145 5.994 -12.383 0.487 1.00 0.00 H new ATOM 0 HA ARG X 145 6.261 -9.641 1.450 1.00 0.00 H new ATOM 0 HB2 ARG X 145 5.729 -11.400 3.238 1.00 0.00 H new ATOM 0 HB3 ARG X 145 7.128 -12.325 2.731 1.00 0.00 H new ATOM 0 HG2 ARG X 145 8.644 -10.516 3.435 1.00 0.00 H new ATOM 0 HG3 ARG X 145 7.285 -9.475 3.811 1.00 0.00 H new ATOM 0 HD2 ARG X 145 6.580 -11.068 5.602 1.00 0.00 H new ATOM 0 HD3 ARG X 145 7.969 -12.073 5.239 1.00 0.00 H new ATOM 0 HE ARG X 145 9.393 -10.508 6.269 1.00 0.00 H new ATOM 0 HH11 ARG X 145 6.168 -9.154 5.864 1.00 0.00 H new ATOM 0 HH12 ARG X 145 6.519 -7.746 6.872 1.00 0.00 H new ATOM 0 HH21 ARG X 145 9.802 -8.703 7.535 1.00 0.00 H new ATOM 0 HH22 ARG X 145 8.539 -7.497 7.800 1.00 0.00 H new ATOM 601 N CYS X 146 8.533 -9.328 0.699 1.00 0.00 N ATOM 602 CA CYS X 146 9.924 -9.175 0.318 1.00 0.00 C ATOM 603 C CYS X 146 10.736 -9.290 1.622 1.00 0.00 C ATOM 604 O CYS X 146 10.971 -8.317 2.339 1.00 0.00 O ATOM 605 CB CYS X 146 10.178 -7.877 -0.408 1.00 0.00 C ATOM 606 SG CYS X 146 11.939 -7.641 -0.707 1.00 0.00 S ATOM 0 H CYS X 146 7.984 -8.469 0.729 1.00 0.00 H new ATOM 0 HA CYS X 146 10.223 -9.945 -0.393 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.641 -7.875 -1.356 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.790 -7.045 0.180 1.00 0.00 H new ATOM 0 HG CYS X 146 12.138 -6.462 -1.218 1.00 0.00 H new ATOM 611 N ALA X 147 11.114 -10.521 1.924 1.00 0.00 N ATOM 612 CA ALA X 147 11.862 -10.858 3.125 1.00 0.00 C ATOM 613 C ALA X 147 13.209 -10.154 3.191 1.00 0.00 C ATOM 614 O ALA X 147 13.806 -10.056 4.255 1.00 0.00 O ATOM 615 CB ALA X 147 12.061 -12.367 3.188 1.00 0.00 C ATOM 0 H ALA X 147 10.907 -11.326 1.333 1.00 0.00 H new ATOM 0 HA ALA X 147 11.282 -10.516 3.982 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.621 -12.623 4.087 1.00 0.00 H new ATOM 0 HB2 ALA X 147 11.090 -12.861 3.213 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.614 -12.698 2.309 1.00 0.00 H new ATOM 621 N ASN X 148 13.688 -9.682 2.052 1.00 0.00 N ATOM 622 CA ASN X 148 14.964 -8.983 2.007 1.00 0.00 C ATOM 623 C ASN X 148 15.016 -7.680 2.735 1.00 0.00 C ATOM 624 O ASN X 148 16.107 -7.212 3.053 1.00 0.00 O ATOM 625 CB ASN X 148 15.437 -8.733 0.571 1.00 0.00 C ATOM 626 CG ASN X 148 15.817 -9.990 -0.162 1.00 0.00 C ATOM 627 OD1 ASN X 148 15.811 -11.093 0.386 1.00 0.00 O ATOM 628 ND2 ASN X 148 16.134 -9.835 -1.422 1.00 0.00 N ATOM 0 H ASN X 148 13.217 -9.768 1.151 1.00 0.00 H new ATOM 0 HA ASN X 148 15.627 -9.674 2.528 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.646 -8.225 0.019 1.00 0.00 H new ATOM 0 HB3 ASN X 148 16.294 -8.060 0.591 1.00 0.00 H new ATOM 0 HD21 ASN X 148 16.388 -10.645 -1.987 1.00 0.00 H new ATOM 0 HD22 ASN X 148 16.127 -8.904 -1.839 1.00 0.00 H new ATOM 635 N CYS X 149 13.875 -7.078 3.007 1.00 0.00 N ATOM 636 CA CYS X 149 13.924 -5.806 3.647 1.00 0.00 C ATOM 637 C CYS X 149 12.662 -5.308 4.297 1.00 0.00 C ATOM 638 O CYS X 149 12.629 -4.878 5.453 1.00 0.00 O ATOM 639 CB CYS X 149 14.294 -4.835 2.501 1.00 0.00 C ATOM 640 SG CYS X 149 13.246 -4.976 1.013 1.00 0.00 S ATOM 0 H CYS X 149 12.945 -7.441 2.800 1.00 0.00 H new ATOM 0 HA CYS X 149 14.622 -5.879 4.481 1.00 0.00 H new ATOM 0 HB2 CYS X 149 14.234 -3.813 2.875 1.00 0.00 H new ATOM 0 HB3 CYS X 149 15.331 -5.010 2.216 1.00 0.00 H new ATOM 0 HG CYS X 149 13.039 -6.231 0.745 1.00 0.00 H new ATOM 645 N LYS X 150 11.650 -5.275 3.465 1.00 0.00 N ATOM 646 CA LYS X 150 10.379 -4.658 3.831 1.00 0.00 C ATOM 647 C LYS X 150 9.155 -5.441 4.329 1.00 0.00 C ATOM 648 O LYS X 150 9.161 -6.023 5.404 1.00 0.00 O ATOM 649 CB LYS X 150 9.989 -3.652 2.731 1.00 0.00 C ATOM 650 CG LYS X 150 11.058 -2.532 2.584 1.00 0.00 C ATOM 651 CD LYS X 150 10.713 -1.470 1.542 1.00 0.00 C ATOM 652 CE LYS X 150 9.588 -0.571 2.021 1.00 0.00 C ATOM 653 NZ LYS X 150 9.269 0.495 1.009 1.00 0.00 N ATOM 0 H LYS X 150 11.673 -5.667 2.524 1.00 0.00 H new ATOM 0 HA LYS X 150 10.650 -4.236 4.799 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.874 -4.175 1.781 1.00 0.00 H new ATOM 0 HB3 LYS X 150 9.023 -3.207 2.969 1.00 0.00 H new ATOM 0 HG2 LYS X 150 11.194 -2.046 3.550 1.00 0.00 H new ATOM 0 HG3 LYS X 150 12.012 -2.988 2.319 1.00 0.00 H new ATOM 0 HD2 LYS X 150 11.596 -0.868 1.327 1.00 0.00 H new ATOM 0 HD3 LYS X 150 10.423 -1.954 0.609 1.00 0.00 H new ATOM 0 HE2 LYS X 150 8.698 -1.170 2.213 1.00 0.00 H new ATOM 0 HE3 LYS X 150 9.869 -0.106 2.966 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 8.496 1.093 1.366 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 10.112 1.081 0.845 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 8.977 0.049 0.116 1.00 0.00 H new ATOM 667 N PHE X 151 8.079 -5.346 3.563 1.00 0.00 N ATOM 668 CA PHE X 151 6.770 -5.900 3.917 1.00 0.00 C ATOM 669 C PHE X 151 6.111 -7.076 3.220 1.00 0.00 C ATOM 670 O PHE X 151 6.526 -7.503 2.145 1.00 0.00 O ATOM 671 CB PHE X 151 5.793 -4.735 3.707 1.00 0.00 C ATOM 672 CG PHE X 151 5.896 -4.082 2.356 1.00 0.00 C ATOM 673 CD1 PHE X 151 5.382 -4.687 1.226 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.488 -2.842 2.222 1.00 0.00 C ATOM 675 CE1 PHE X 151 5.479 -4.075 0.001 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.584 -2.242 0.987 1.00 0.00 C ATOM 677 CZ PHE X 151 6.087 -2.867 -0.115 1.00 0.00 C ATOM 0 H PHE X 151 8.086 -4.873 2.659 1.00 0.00 H new ATOM 0 HA PHE X 151 6.978 -6.325 4.899 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.775 -5.099 3.846 1.00 0.00 H new ATOM 0 HB3 PHE X 151 5.970 -3.983 4.476 1.00 0.00 H new ATOM 0 HD1 PHE X 151 4.900 -5.650 1.307 1.00 0.00 H new ATOM 0 HD2 PHE X 151 6.879 -2.338 3.094 1.00 0.00 H new ATOM 0 HE1 PHE X 151 5.070 -4.557 -0.875 1.00 0.00 H new ATOM 0 HE2 PHE X 151 7.054 -1.274 0.892 1.00 0.00 H new ATOM 0 HZ PHE X 151 6.177 -2.400 -1.085 1.00 0.00 H new ATOM 687 N THR X 152 5.035 -7.561 3.847 1.00 0.00 N ATOM 688 CA THR X 152 4.199 -8.635 3.327 1.00 0.00 C ATOM 689 C THR X 152 2.897 -7.950 2.894 1.00 0.00 C ATOM 690 O THR X 152 2.052 -7.590 3.693 1.00 0.00 O ATOM 691 CB THR X 152 3.972 -9.753 4.391 1.00 0.00 C ATOM 692 OG1 THR X 152 3.266 -10.840 3.795 1.00 0.00 O ATOM 693 CG2 THR X 152 3.196 -9.327 5.612 1.00 0.00 C ATOM 0 H THR X 152 4.718 -7.207 4.750 1.00 0.00 H new ATOM 0 HA THR X 152 4.665 -9.153 2.489 1.00 0.00 H new ATOM 0 HB THR X 152 4.972 -10.028 4.727 1.00 0.00 H new ATOM 0 HG1 THR X 152 2.849 -11.383 4.496 1.00 0.00 H new ATOM 0 HG21 THR X 152 3.092 -10.174 6.290 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.727 -8.520 6.117 1.00 0.00 H new ATOM 0 HG23 THR X 152 2.208 -8.979 5.312 1.00 0.00 H new ATOM 701 N CYS X 153 2.778 -7.711 1.609 1.00 0.00 N ATOM 702 CA CYS X 153 1.626 -6.986 1.087 1.00 0.00 C ATOM 703 C CYS X 153 0.645 -7.759 0.217 1.00 0.00 C ATOM 704 O CYS X 153 0.946 -8.859 -0.244 1.00 0.00 O ATOM 705 CB CYS X 153 2.190 -5.894 0.189 1.00 0.00 C ATOM 706 SG CYS X 153 3.105 -6.545 -1.206 1.00 0.00 S ATOM 0 H CYS X 153 3.455 -8.002 0.904 1.00 0.00 H new ATOM 0 HA CYS X 153 1.062 -6.672 1.965 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.372 -5.273 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS X 153 2.843 -5.248 0.776 1.00 0.00 H new ATOM 0 HG CYS X 153 2.274 -6.927 -2.130 1.00 0.00 H new ATOM 712 N HIS X 154 -0.497 -7.142 -0.075 1.00 0.00 N ATOM 713 CA HIS X 154 -1.473 -7.752 -1.009 1.00 0.00 C ATOM 714 C HIS X 154 -0.699 -7.931 -2.319 1.00 0.00 C ATOM 715 O HIS X 154 0.186 -7.133 -2.621 1.00 0.00 O ATOM 716 CB HIS X 154 -2.667 -6.844 -1.426 1.00 0.00 C ATOM 717 CG HIS X 154 -3.581 -6.414 -0.324 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.305 -5.352 0.538 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.811 -6.910 0.028 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.376 -5.275 1.385 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.276 -6.195 1.089 1.00 0.00 N ATOM 0 H HIS X 154 -0.777 -6.238 0.306 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.873 -8.636 -0.513 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.268 -5.952 -1.909 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.257 -7.374 -2.174 1.00 0.00 H new ATOM 0 HD1 HIS X 154 -2.477 -4.757 0.537 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.323 -7.729 -0.455 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.473 -4.559 2.187 1.00 0.00 H new ATOM 0 HE2 HIS X 154 -6.163 -6.344 1.570 1.00 0.00 H new ATOM 729 N SER X 155 -1.032 -8.938 -3.113 1.00 0.00 N ATOM 730 CA SER X 155 -0.354 -9.124 -4.406 1.00 0.00 C ATOM 731 C SER X 155 -0.569 -7.822 -5.181 1.00 0.00 C ATOM 732 O SER X 155 0.328 -7.259 -5.792 1.00 0.00 O ATOM 733 CB SER X 155 -0.952 -10.307 -5.174 1.00 0.00 C ATOM 734 OG SER X 155 -0.323 -10.461 -6.437 1.00 0.00 O ATOM 0 H SER X 155 -1.750 -9.630 -2.900 1.00 0.00 H new ATOM 0 HA SER X 155 0.705 -9.343 -4.268 1.00 0.00 H new ATOM 0 HB2 SER X 155 -0.835 -11.221 -4.591 1.00 0.00 H new ATOM 0 HB3 SER X 155 -2.022 -10.152 -5.313 1.00 0.00 H new ATOM 0 HG SER X 155 -0.719 -11.223 -6.909 1.00 0.00 H new ATOM 740 N GLU X 156 -1.795 -7.347 -5.094 1.00 0.00 N ATOM 741 CA GLU X 156 -2.239 -6.113 -5.727 1.00 0.00 C ATOM 742 C GLU X 156 -1.293 -4.949 -5.379 1.00 0.00 C ATOM 743 O GLU X 156 -0.889 -4.176 -6.244 1.00 0.00 O ATOM 744 CB GLU X 156 -3.642 -5.832 -5.176 1.00 0.00 C ATOM 745 CG GLU X 156 -4.635 -6.967 -5.489 1.00 0.00 C ATOM 746 CD GLU X 156 -5.954 -6.814 -4.755 1.00 0.00 C ATOM 747 OE1 GLU X 156 -6.598 -5.760 -4.899 1.00 0.00 O ATOM 748 OE2 GLU X 156 -6.292 -7.783 -4.029 1.00 0.00 O ATOM 0 H GLU X 156 -2.532 -7.818 -4.569 1.00 0.00 H new ATOM 0 HA GLU X 156 -2.244 -6.211 -6.813 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -3.584 -5.691 -4.097 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -4.015 -4.899 -5.599 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -4.823 -6.993 -6.562 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -4.184 -7.922 -5.221 1.00 0.00 H new ATOM 755 N CYS X 157 -0.927 -4.861 -4.106 1.00 0.00 N ATOM 756 CA CYS X 157 -0.032 -3.836 -3.601 1.00 0.00 C ATOM 757 C CYS X 157 1.410 -3.926 -4.135 1.00 0.00 C ATOM 758 O CYS X 157 2.049 -2.890 -4.335 1.00 0.00 O ATOM 759 CB CYS X 157 -0.058 -3.877 -2.061 1.00 0.00 C ATOM 760 SG CYS X 157 -1.645 -3.421 -1.413 1.00 0.00 S ATOM 0 H CYS X 157 -1.250 -5.510 -3.388 1.00 0.00 H new ATOM 0 HA CYS X 157 -0.398 -2.878 -3.970 1.00 0.00 H new ATOM 0 HB2 CYS X 157 0.198 -4.880 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS X 157 0.702 -3.202 -1.667 1.00 0.00 H new ATOM 0 HG CYS X 157 -1.488 -2.775 -0.296 1.00 0.00 H new ATOM 765 N ARG X 158 1.955 -5.124 -4.350 1.00 0.00 N ATOM 766 CA ARG X 158 3.346 -5.178 -4.851 1.00 0.00 C ATOM 767 C ARG X 158 3.485 -4.550 -6.226 1.00 0.00 C ATOM 768 O ARG X 158 4.536 -4.026 -6.566 1.00 0.00 O ATOM 769 CB ARG X 158 4.008 -6.568 -4.864 1.00 0.00 C ATOM 770 CG ARG X 158 3.378 -7.627 -5.718 1.00 0.00 C ATOM 771 CD ARG X 158 4.286 -8.829 -5.803 1.00 0.00 C ATOM 772 NE ARG X 158 3.691 -9.885 -6.617 1.00 0.00 N ATOM 773 CZ ARG X 158 4.342 -10.964 -7.012 1.00 0.00 C ATOM 774 NH1 ARG X 158 5.596 -11.130 -6.687 1.00 0.00 N ATOM 775 NH2 ARG X 158 3.736 -11.870 -7.730 1.00 0.00 N ATOM 0 H ARG X 158 1.497 -6.023 -4.200 1.00 0.00 H new ATOM 0 HA ARG X 158 3.887 -4.593 -4.107 1.00 0.00 H new ATOM 0 HB2 ARG X 158 5.041 -6.445 -5.188 1.00 0.00 H new ATOM 0 HB3 ARG X 158 4.037 -6.936 -3.838 1.00 0.00 H new ATOM 0 HG2 ARG X 158 2.414 -7.918 -5.300 1.00 0.00 H new ATOM 0 HG3 ARG X 158 3.186 -7.234 -6.717 1.00 0.00 H new ATOM 0 HD2 ARG X 158 5.245 -8.534 -6.230 1.00 0.00 H new ATOM 0 HD3 ARG X 158 4.486 -9.208 -4.801 1.00 0.00 H new ATOM 0 HE ARG X 158 2.715 -9.783 -6.897 1.00 0.00 H new ATOM 0 HH11 ARG X 158 6.075 -10.425 -6.127 1.00 0.00 H new ATOM 0 HH12 ARG X 158 6.096 -11.964 -6.994 1.00 0.00 H new ATOM 0 HH21 ARG X 158 2.757 -11.746 -7.988 1.00 0.00 H new ATOM 0 HH22 ARG X 158 4.242 -12.702 -8.034 1.00 0.00 H new ATOM 789 N SER X 159 2.425 -4.588 -7.019 1.00 0.00 N ATOM 790 CA SER X 159 2.478 -4.018 -8.363 1.00 0.00 C ATOM 791 C SER X 159 2.484 -2.494 -8.348 1.00 0.00 C ATOM 792 O SER X 159 2.619 -1.862 -9.388 1.00 0.00 O ATOM 793 CB SER X 159 1.280 -4.505 -9.172 1.00 0.00 C ATOM 794 OG SER X 159 1.435 -5.877 -9.500 1.00 0.00 O ATOM 0 H SER X 159 1.528 -5.001 -6.763 1.00 0.00 H new ATOM 0 HA SER X 159 3.411 -4.349 -8.819 1.00 0.00 H new ATOM 0 HB2 SER X 159 0.363 -4.362 -8.600 1.00 0.00 H new ATOM 0 HB3 SER X 159 1.183 -3.915 -10.083 1.00 0.00 H new ATOM 0 HG SER X 159 0.660 -6.179 -10.018 1.00 0.00 H new ATOM 800 N LEU X 160 2.360 -1.907 -7.167 1.00 0.00 N ATOM 801 CA LEU X 160 2.363 -0.460 -7.027 1.00 0.00 C ATOM 802 C LEU X 160 3.721 0.033 -6.535 1.00 0.00 C ATOM 803 O LEU X 160 3.929 1.235 -6.391 1.00 0.00 O ATOM 804 CB LEU X 160 1.305 -0.055 -5.995 1.00 0.00 C ATOM 805 CG LEU X 160 -0.086 -0.667 -6.186 1.00 0.00 C ATOM 806 CD1 LEU X 160 -1.022 -0.080 -5.170 1.00 0.00 C ATOM 807 CD2 LEU X 160 -0.612 -0.434 -7.575 1.00 0.00 C ATOM 0 H LEU X 160 2.256 -2.414 -6.288 1.00 0.00 H new ATOM 0 HA LEU X 160 2.149 -0.018 -8.000 1.00 0.00 H new ATOM 0 HB2 LEU X 160 1.668 -0.329 -5.005 1.00 0.00 H new ATOM 0 HB3 LEU X 160 1.208 1.031 -6.010 1.00 0.00 H new ATOM 0 HG LEU X 160 -0.012 -1.745 -6.047 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -2.015 -0.510 -5.299 1.00 0.00 H new ATOM 0 HD12 LEU X 160 -0.657 -0.303 -4.167 1.00 0.00 H new ATOM 0 HD13 LEU X 160 -1.074 1.000 -5.305 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -1.601 -0.883 -7.670 1.00 0.00 H new ATOM 0 HD22 LEU X 160 -0.681 0.637 -7.763 1.00 0.00 H new ATOM 0 HD23 LEU X 160 0.064 -0.887 -8.301 1.00 0.00 H new ATOM 819 N ILE X 161 4.653 -0.883 -6.271 1.00 0.00 N ATOM 820 CA ILE X 161 5.976 -0.480 -5.779 1.00 0.00 C ATOM 821 C ILE X 161 7.099 -1.264 -6.468 1.00 0.00 C ATOM 822 O ILE X 161 7.410 -2.396 -6.121 1.00 0.00 O ATOM 823 CB ILE X 161 6.040 -0.749 -4.228 1.00 0.00 C ATOM 824 CG1 ILE X 161 4.917 0.048 -3.522 1.00 0.00 C ATOM 825 CG2 ILE X 161 7.425 -0.337 -3.667 1.00 0.00 C ATOM 826 CD1 ILE X 161 4.883 -0.053 -2.015 1.00 0.00 C ATOM 0 H ILE X 161 4.524 -1.888 -6.385 1.00 0.00 H new ATOM 0 HA ILE X 161 6.118 0.578 -6.000 1.00 0.00 H new ATOM 0 HB ILE X 161 5.898 -1.814 -4.042 1.00 0.00 H new ATOM 0 HG12 ILE X 161 5.018 1.099 -3.794 1.00 0.00 H new ATOM 0 HG13 ILE X 161 3.957 -0.292 -3.911 1.00 0.00 H new ATOM 0 HG21 ILE X 161 7.455 -0.528 -2.594 1.00 0.00 H new ATOM 0 HG22 ILE X 161 8.205 -0.917 -4.161 1.00 0.00 H new ATOM 0 HG23 ILE X 161 7.591 0.725 -3.851 1.00 0.00 H new ATOM 0 HD11 ILE X 161 4.057 0.544 -1.629 1.00 0.00 H new ATOM 0 HD12 ILE X 161 4.745 -1.094 -1.723 1.00 0.00 H new ATOM 0 HD13 ILE X 161 5.822 0.318 -1.604 1.00 0.00 H new ATOM 838 N GLN X 162 7.732 -0.603 -7.429 1.00 0.00 N ATOM 839 CA GLN X 162 8.852 -1.170 -8.195 1.00 0.00 C ATOM 840 C GLN X 162 10.222 -1.071 -7.508 1.00 0.00 C ATOM 841 O GLN X 162 11.212 -1.533 -8.043 1.00 0.00 O ATOM 842 CB GLN X 162 8.924 -0.494 -9.569 1.00 0.00 C ATOM 843 CG GLN X 162 9.192 1.018 -9.506 1.00 0.00 C ATOM 844 CD GLN X 162 9.276 1.672 -10.877 1.00 0.00 C ATOM 845 OE1 GLN X 162 9.141 0.893 -11.921 1.00 0.00 O flip ATOM 846 NE2 GLN X 162 9.461 2.872 -10.983 1.00 0.00 N flip ATOM 0 H GLN X 162 7.487 0.348 -7.706 1.00 0.00 H new ATOM 0 HA GLN X 162 8.640 -2.236 -8.281 1.00 0.00 H new ATOM 0 HB2 GLN X 162 9.711 -0.968 -10.156 1.00 0.00 H new ATOM 0 HB3 GLN X 162 7.986 -0.665 -10.097 1.00 0.00 H new ATOM 0 HG2 GLN X 162 8.400 1.497 -8.931 1.00 0.00 H new ATOM 0 HG3 GLN X 162 10.125 1.193 -8.970 1.00 0.00 H new ATOM 0 HE21 GLN X 162 9.562 3.448 -10.147 1.00 0.00 H new ATOM 0 HE22 GLN X 162 9.515 3.300 -11.907 1.00 0.00 H new ATOM 855 N LEU X 163 10.264 -0.417 -6.353 1.00 0.00 N ATOM 856 CA LEU X 163 11.513 -0.202 -5.597 1.00 0.00 C ATOM 857 C LEU X 163 12.375 -1.442 -5.304 1.00 0.00 C ATOM 858 O LEU X 163 11.898 -2.571 -5.296 1.00 0.00 O ATOM 859 CB LEU X 163 11.175 0.470 -4.261 1.00 0.00 C ATOM 860 CG LEU X 163 10.564 1.874 -4.334 1.00 0.00 C ATOM 861 CD1 LEU X 163 10.368 2.383 -2.922 1.00 0.00 C ATOM 862 CD2 LEU X 163 11.451 2.840 -5.086 1.00 0.00 C ATOM 0 H LEU X 163 9.439 -0.017 -5.906 1.00 0.00 H new ATOM 0 HA LEU X 163 12.122 0.415 -6.258 1.00 0.00 H new ATOM 0 HB2 LEU X 163 10.482 -0.175 -3.721 1.00 0.00 H new ATOM 0 HB3 LEU X 163 12.087 0.526 -3.667 1.00 0.00 H new ATOM 0 HG LEU X 163 9.616 1.808 -4.869 1.00 0.00 H new ATOM 0 HD11 LEU X 163 9.934 3.382 -2.952 1.00 0.00 H new ATOM 0 HD12 LEU X 163 9.699 1.713 -2.383 1.00 0.00 H new ATOM 0 HD13 LEU X 163 11.331 2.421 -2.412 1.00 0.00 H new ATOM 0 HD21 LEU X 163 10.979 3.822 -5.113 1.00 0.00 H new ATOM 0 HD22 LEU X 163 12.415 2.915 -4.584 1.00 0.00 H new ATOM 0 HD23 LEU X 163 11.599 2.481 -6.104 1.00 0.00 H new ATOM 874 N ASP X 164 13.650 -1.196 -5.036 1.00 0.00 N ATOM 875 CA ASP X 164 14.607 -2.260 -4.715 1.00 0.00 C ATOM 876 C ASP X 164 14.604 -2.567 -3.225 1.00 0.00 C ATOM 877 O ASP X 164 14.034 -1.816 -2.418 1.00 0.00 O ATOM 878 CB ASP X 164 16.023 -1.829 -5.129 1.00 0.00 C ATOM 879 CG ASP X 164 16.154 -1.588 -6.629 1.00 0.00 C ATOM 880 OD1 ASP X 164 15.258 -2.029 -7.377 1.00 0.00 O ATOM 881 OD2 ASP X 164 17.200 -1.026 -7.016 1.00 0.00 O ATOM 0 H ASP X 164 14.054 -0.260 -5.033 1.00 0.00 H new ATOM 0 HA ASP X 164 14.310 -3.155 -5.262 1.00 0.00 H new ATOM 0 HB2 ASP X 164 16.291 -0.917 -4.595 1.00 0.00 H new ATOM 0 HB3 ASP X 164 16.735 -2.597 -4.826 1.00 0.00 H new ATOM 886 N CYS X 165 15.259 -3.657 -2.847 1.00 0.00 N ATOM 887 CA CYS X 165 15.361 -4.035 -1.457 1.00 0.00 C ATOM 888 C CYS X 165 16.335 -3.100 -0.707 1.00 0.00 C ATOM 889 O CYS X 165 17.548 -3.167 -0.885 1.00 0.00 O ATOM 890 CB CYS X 165 15.824 -5.492 -1.362 1.00 0.00 C ATOM 891 SG CYS X 165 14.806 -6.691 -2.203 1.00 0.00 S ATOM 0 H CYS X 165 15.727 -4.293 -3.492 1.00 0.00 H new ATOM 0 HA CYS X 165 14.383 -3.940 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.835 -5.558 -1.763 1.00 0.00 H new ATOM 0 HB3 CYS X 165 15.880 -5.767 -0.309 1.00 0.00 H new ATOM 0 HG CYS X 165 13.781 -6.988 -1.460 1.00 0.00 H new ATOM 896 N ARG X 166 15.762 -2.234 0.117 1.00 0.00 N ATOM 897 CA ARG X 166 16.534 -1.270 0.928 1.00 0.00 C ATOM 898 C ARG X 166 17.522 -1.929 1.897 1.00 0.00 C ATOM 899 O ARG X 166 17.360 -3.160 2.076 1.00 0.00 O ATOM 900 CB ARG X 166 15.576 -0.268 1.631 1.00 0.00 C ATOM 901 CG ARG X 166 14.484 -0.831 2.612 1.00 0.00 C ATOM 902 CD ARG X 166 14.931 -1.207 4.055 1.00 0.00 C ATOM 903 NE ARG X 166 15.752 -2.402 4.092 1.00 0.00 N ATOM 904 CZ ARG X 166 16.153 -3.029 5.173 1.00 0.00 C ATOM 905 NH1 ARG X 166 15.803 -2.613 6.359 1.00 0.00 N ATOM 906 NH2 ARG X 166 16.910 -4.080 5.045 1.00 0.00 N ATOM 907 OXT ARG X 166 18.043 -1.151 2.720 1.00 0.00 O ATOM 0 H ARG X 166 14.753 -2.170 0.250 1.00 0.00 H new ATOM 0 HA ARG X 166 17.168 -0.709 0.241 1.00 0.00 H new ATOM 0 HB2 ARG X 166 16.189 0.439 2.189 1.00 0.00 H new ATOM 0 HB3 ARG X 166 15.062 0.299 0.854 1.00 0.00 H new ATOM 0 HG2 ARG X 166 13.689 -0.089 2.690 1.00 0.00 H new ATOM 0 HG3 ARG X 166 14.048 -1.719 2.154 1.00 0.00 H new ATOM 0 HD2 ARG X 166 15.487 -0.375 4.487 1.00 0.00 H new ATOM 0 HD3 ARG X 166 14.049 -1.358 4.677 1.00 0.00 H new ATOM 0 HE ARG X 166 16.045 -2.791 3.196 1.00 0.00 H new ATOM 0 HH11 ARG X 166 15.209 -1.789 6.456 1.00 0.00 H new ATOM 0 HH12 ARG X 166 16.123 -3.112 7.189 1.00 0.00 H new ATOM 0 HH21 ARG X 166 17.182 -4.403 4.116 1.00 0.00 H new ATOM 0 HH22 ARG X 166 17.232 -4.581 5.873 1.00 0.00 H new