USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 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 -140:sc= -1.2! USER MOD Set 1.2: X 135 CYS SG : rot 134:sc= 1.71 USER MOD Set 1.3: X 154 HIS : no HD1:sc= -1.43 K(o=-0.95,f=-10!) USER MOD Set 1.4: X 157 CYS SG : rot 133:sc= -0.0228 USER MOD Set 2.1: X 118 HIS : no HD1:sc= 1.1 K(o=2.2,f=-18!) USER MOD Set 2.2: X 146 CYS SG : rot -179:sc= 0.175 USER MOD Set 2.3: X 149 CYS SG : rot -59:sc= -2.17! USER MOD Set 2.4: X 150 LYS NZ :NH3+ -115:sc= 1.95 (180deg=-0.742) USER MOD Set 2.5: X 165 CYS SG : rot -14:sc= 1.12 USER MOD Single : X 142 GLN : amide:sc= -0.406 X(o=-0.41,f=-0.018) USER MOD Single : X 148 ASN : amide:sc= -1.47! C(o=-1.5!,f=-5.6!) USER MOD Single : X 152 THR OG1 : rot 180:sc= 0 USER MOD Single : X 153 CYS SG : rot -37:sc= 0.376 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 : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 152 N HIS X 118 13.804 -8.081 -5.135 1.00 0.00 N ATOM 153 CA HIS X 118 12.567 -8.358 -4.374 1.00 0.00 C ATOM 154 C HIS X 118 12.014 -9.755 -4.573 1.00 0.00 C ATOM 155 O HIS X 118 11.352 -10.036 -5.572 1.00 0.00 O ATOM 156 CB HIS X 118 11.382 -7.459 -4.755 1.00 0.00 C ATOM 157 CG HIS X 118 11.526 -6.016 -4.404 1.00 0.00 C ATOM 158 ND1 HIS X 118 12.439 -5.528 -3.483 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.792 -4.949 -4.843 1.00 0.00 C ATOM 160 CE1 HIS X 118 12.242 -4.184 -3.442 1.00 0.00 C ATOM 161 NE2 HIS X 118 11.266 -3.832 -4.250 1.00 0.00 N ATOM 0 HA HIS X 118 12.909 -8.188 -3.353 1.00 0.00 H new ATOM 0 HB2 HIS X 118 11.220 -7.538 -5.830 1.00 0.00 H new ATOM 0 HB3 HIS X 118 10.486 -7.845 -4.269 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.972 -4.992 -5.545 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.809 -3.499 -2.830 1.00 0.00 H new ATOM 0 HE2 HIS X 118 10.927 -2.882 -4.402 1.00 0.00 H new ATOM 169 N ARG X 119 12.274 -10.640 -3.630 1.00 0.00 N ATOM 170 CA ARG X 119 11.760 -11.992 -3.734 1.00 0.00 C ATOM 171 C ARG X 119 10.257 -12.101 -3.667 1.00 0.00 C ATOM 172 O ARG X 119 9.685 -12.921 -4.370 1.00 0.00 O ATOM 173 CB ARG X 119 12.458 -12.920 -2.764 1.00 0.00 C ATOM 174 CG ARG X 119 12.345 -12.601 -1.288 1.00 0.00 C ATOM 175 CD ARG X 119 13.240 -13.608 -0.543 1.00 0.00 C ATOM 176 NE ARG X 119 14.646 -13.433 -0.935 1.00 0.00 N ATOM 177 CZ ARG X 119 15.569 -14.377 -0.877 1.00 0.00 C ATOM 178 NH1 ARG X 119 15.278 -15.570 -0.441 1.00 0.00 N ATOM 179 NH2 ARG X 119 16.785 -14.121 -1.264 1.00 0.00 N ATOM 0 H ARG X 119 12.829 -10.452 -2.795 1.00 0.00 H new ATOM 0 HA ARG X 119 12.001 -12.321 -4.745 1.00 0.00 H new ATOM 0 HB2 ARG X 119 12.069 -13.926 -2.922 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.516 -12.943 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.665 -11.578 -1.088 1.00 0.00 H new ATOM 0 HG3 ARG X 119 11.311 -12.682 -0.953 1.00 0.00 H new ATOM 0 HD2 ARG X 119 13.136 -13.470 0.533 1.00 0.00 H new ATOM 0 HD3 ARG X 119 12.918 -14.625 -0.766 1.00 0.00 H new ATOM 0 HE ARG X 119 14.930 -12.515 -1.277 1.00 0.00 H new ATOM 0 HH11 ARG X 119 14.328 -15.785 -0.139 1.00 0.00 H new ATOM 0 HH12 ARG X 119 16.000 -16.289 -0.402 1.00 0.00 H new ATOM 0 HH21 ARG X 119 17.025 -13.193 -1.612 1.00 0.00 H new ATOM 0 HH22 ARG X 119 17.498 -14.849 -1.220 1.00 0.00 H new ATOM 193 N PHE X 120 9.629 -11.292 -2.818 1.00 0.00 N ATOM 194 CA PHE X 120 8.162 -11.311 -2.686 1.00 0.00 C ATOM 195 C PHE X 120 7.666 -12.716 -2.383 1.00 0.00 C ATOM 196 O PHE X 120 6.937 -13.317 -3.157 1.00 0.00 O ATOM 197 CB PHE X 120 7.421 -10.790 -3.921 1.00 0.00 C ATOM 198 CG PHE X 120 7.544 -9.317 -4.147 1.00 0.00 C ATOM 199 CD1 PHE X 120 7.012 -8.426 -3.231 1.00 0.00 C ATOM 200 CD2 PHE X 120 8.128 -8.821 -5.297 1.00 0.00 C ATOM 201 CE1 PHE X 120 7.080 -7.075 -3.446 1.00 0.00 C ATOM 202 CE2 PHE X 120 8.188 -7.458 -5.522 1.00 0.00 C ATOM 203 CZ PHE X 120 7.669 -6.585 -4.592 1.00 0.00 C ATOM 0 H PHE X 120 10.101 -10.619 -2.214 1.00 0.00 H new ATOM 0 HA PHE X 120 7.942 -10.634 -1.860 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.797 -11.312 -4.801 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.365 -11.043 -3.828 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.538 -8.801 -2.336 1.00 0.00 H new ATOM 0 HD2 PHE X 120 8.541 -9.503 -6.026 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.671 -6.392 -2.716 1.00 0.00 H new ATOM 0 HE2 PHE X 120 8.641 -7.079 -6.426 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.723 -5.520 -4.760 1.00 0.00 H new ATOM 213 N VAL X 121 8.110 -13.255 -1.274 1.00 0.00 N ATOM 214 CA VAL X 121 7.701 -14.622 -0.889 1.00 0.00 C ATOM 215 C VAL X 121 6.206 -14.730 -0.574 1.00 0.00 C ATOM 216 O VAL X 121 5.725 -14.362 0.493 1.00 0.00 O ATOM 217 CB VAL X 121 8.444 -15.168 0.312 1.00 0.00 C ATOM 218 CG1 VAL X 121 8.121 -16.647 0.523 1.00 0.00 C ATOM 219 CG2 VAL X 121 9.928 -14.959 0.175 1.00 0.00 C ATOM 0 H VAL X 121 8.743 -12.795 -0.620 1.00 0.00 H new ATOM 0 HA VAL X 121 7.950 -15.212 -1.771 1.00 0.00 H new ATOM 0 HB VAL X 121 8.109 -14.617 1.191 1.00 0.00 H new ATOM 0 HG11 VAL X 121 8.666 -17.018 1.391 1.00 0.00 H new ATOM 0 HG12 VAL X 121 7.050 -16.766 0.689 1.00 0.00 H new ATOM 0 HG13 VAL X 121 8.416 -17.214 -0.360 1.00 0.00 H new ATOM 0 HG21 VAL X 121 10.435 -15.361 1.052 1.00 0.00 H new ATOM 0 HG22 VAL X 121 10.287 -15.471 -0.718 1.00 0.00 H new ATOM 0 HG23 VAL X 121 10.139 -13.893 0.091 1.00 0.00 H new ATOM 229 N GLU X 122 5.494 -15.240 -1.552 1.00 0.00 N ATOM 230 CA GLU X 122 4.051 -15.462 -1.497 1.00 0.00 C ATOM 231 C GLU X 122 3.661 -16.403 -0.345 1.00 0.00 C ATOM 232 O GLU X 122 4.163 -17.522 -0.236 1.00 0.00 O ATOM 233 CB GLU X 122 3.596 -16.083 -2.821 1.00 0.00 C ATOM 234 CG GLU X 122 2.110 -16.311 -2.897 1.00 0.00 C ATOM 235 CD GLU X 122 1.681 -16.951 -4.208 1.00 0.00 C ATOM 236 OE1 GLU X 122 2.202 -18.046 -4.517 1.00 0.00 O ATOM 237 OE2 GLU X 122 0.773 -16.378 -4.845 1.00 0.00 O ATOM 0 H GLU X 122 5.908 -15.524 -2.440 1.00 0.00 H new ATOM 0 HA GLU X 122 3.566 -14.501 -1.327 1.00 0.00 H new ATOM 0 HB2 GLU X 122 3.898 -15.432 -3.641 1.00 0.00 H new ATOM 0 HB3 GLU X 122 4.109 -17.034 -2.963 1.00 0.00 H new ATOM 0 HG2 GLU X 122 1.801 -16.948 -2.068 1.00 0.00 H new ATOM 0 HG3 GLU X 122 1.594 -15.359 -2.776 1.00 0.00 H new ATOM 244 N LEU X 123 2.766 -15.946 0.513 1.00 0.00 N ATOM 245 CA LEU X 123 2.302 -16.741 1.639 1.00 0.00 C ATOM 246 C LEU X 123 1.246 -17.782 1.315 1.00 0.00 C ATOM 247 O LEU X 123 0.362 -17.590 0.481 1.00 0.00 O ATOM 248 CB LEU X 123 1.737 -15.846 2.725 1.00 0.00 C ATOM 249 CG LEU X 123 2.709 -15.026 3.559 1.00 0.00 C ATOM 250 CD1 LEU X 123 1.853 -14.404 4.612 1.00 0.00 C ATOM 251 CD2 LEU X 123 3.777 -15.894 4.198 1.00 0.00 C ATOM 0 H LEU X 123 2.342 -15.020 0.451 1.00 0.00 H new ATOM 0 HA LEU X 123 3.194 -17.278 1.962 1.00 0.00 H new ATOM 0 HB2 LEU X 123 1.036 -15.155 2.256 1.00 0.00 H new ATOM 0 HB3 LEU X 123 1.160 -16.472 3.406 1.00 0.00 H new ATOM 0 HG LEU X 123 3.244 -14.296 2.951 1.00 0.00 H new ATOM 0 HD11 LEU X 123 2.471 -13.789 5.267 1.00 0.00 H new ATOM 0 HD12 LEU X 123 1.092 -13.782 4.141 1.00 0.00 H new ATOM 0 HD13 LEU X 123 1.371 -15.186 5.198 1.00 0.00 H new ATOM 0 HD21 LEU X 123 4.451 -15.269 4.785 1.00 0.00 H new ATOM 0 HD22 LEU X 123 3.306 -16.631 4.849 1.00 0.00 H new ATOM 0 HD23 LEU X 123 4.343 -16.406 3.420 1.00 0.00 H new ATOM 330 N PRO X 129 -6.692 -15.369 8.044 1.00 0.00 N ATOM 331 CA PRO X 129 -6.247 -14.133 7.388 1.00 0.00 C ATOM 332 C PRO X 129 -4.766 -13.805 7.487 1.00 0.00 C ATOM 333 O PRO X 129 -3.978 -14.495 8.129 1.00 0.00 O ATOM 334 CB PRO X 129 -6.966 -13.051 8.207 1.00 0.00 C ATOM 335 CG PRO X 129 -8.155 -13.696 8.706 1.00 0.00 C ATOM 336 CD PRO X 129 -7.654 -15.058 9.114 1.00 0.00 C ATOM 0 HA PRO X 129 -6.454 -14.213 6.321 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -6.339 -12.691 9.023 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -7.214 -12.187 7.590 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -8.585 -13.155 9.549 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -8.929 -13.763 7.942 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -7.180 -15.040 10.095 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -8.460 -15.790 9.163 1.00 0.00 H new ATOM 344 N GLY X 130 -4.419 -12.691 6.871 1.00 0.00 N ATOM 345 CA GLY X 130 -3.067 -12.182 6.886 1.00 0.00 C ATOM 346 C GLY X 130 -3.335 -10.706 6.758 1.00 0.00 C ATOM 347 O GLY X 130 -4.452 -10.359 6.403 1.00 0.00 O ATOM 0 H GLY X 130 -5.073 -12.113 6.344 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -2.540 -12.430 7.807 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -2.468 -12.569 6.061 1.00 0.00 H new ATOM 351 N TRP X 131 -2.377 -9.846 7.041 1.00 0.00 N ATOM 352 CA TRP X 131 -2.587 -8.400 6.960 1.00 0.00 C ATOM 353 C TRP X 131 -1.511 -7.750 6.082 1.00 0.00 C ATOM 354 O TRP X 131 -0.347 -8.061 6.262 1.00 0.00 O ATOM 355 CB TRP X 131 -2.547 -7.885 8.399 1.00 0.00 C ATOM 356 CG TRP X 131 -3.707 -8.494 9.179 1.00 0.00 C ATOM 357 CD1 TRP X 131 -3.718 -9.668 9.884 1.00 0.00 C ATOM 358 CD2 TRP X 131 -5.033 -7.953 9.315 1.00 0.00 C ATOM 359 NE1 TRP X 131 -4.958 -9.898 10.417 1.00 0.00 N ATOM 360 CE2 TRP X 131 -5.787 -8.864 10.088 1.00 0.00 C ATOM 361 CE3 TRP X 131 -5.655 -6.795 8.860 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -7.125 -8.646 10.396 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -6.980 -6.568 9.172 1.00 0.00 C ATOM 364 CH2 TRP X 131 -7.708 -7.496 9.932 1.00 0.00 C ATOM 0 H TRP X 131 -1.438 -10.118 7.331 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.541 -8.151 6.496 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -1.599 -8.150 8.867 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -2.616 -6.797 8.411 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -2.867 -10.322 10.003 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -5.221 -10.713 10.972 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -5.105 -6.079 8.267 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -7.686 -9.359 10.981 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -7.462 -5.665 8.827 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -8.746 -7.300 10.155 1.00 0.00 H new ATOM 375 N CYS X 132 -1.875 -6.883 5.141 1.00 0.00 N ATOM 376 CA CYS X 132 -0.873 -6.226 4.291 1.00 0.00 C ATOM 377 C CYS X 132 -0.244 -5.169 5.196 1.00 0.00 C ATOM 378 O CYS X 132 -0.920 -4.209 5.538 1.00 0.00 O ATOM 379 CB CYS X 132 -1.561 -5.603 3.074 1.00 0.00 C ATOM 380 SG CYS X 132 -0.512 -4.620 1.986 1.00 0.00 S ATOM 0 H CYS X 132 -2.840 -6.618 4.945 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.120 -6.908 3.897 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.010 -6.404 2.486 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.376 -4.971 3.427 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.164 -3.568 1.588 1.00 0.00 H new ATOM 385 N ASP X 133 1.033 -5.319 5.541 1.00 0.00 N ATOM 386 CA ASP X 133 1.707 -4.376 6.472 1.00 0.00 C ATOM 387 C ASP X 133 1.501 -2.948 6.011 1.00 0.00 C ATOM 388 O ASP X 133 1.182 -2.049 6.780 1.00 0.00 O ATOM 389 CB ASP X 133 3.207 -4.657 6.522 1.00 0.00 C ATOM 390 CG ASP X 133 3.532 -6.066 7.001 1.00 0.00 C ATOM 391 OD1 ASP X 133 2.745 -6.615 7.795 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.613 -6.572 6.601 1.00 0.00 O ATOM 0 H ASP X 133 1.630 -6.073 5.201 1.00 0.00 H new ATOM 0 HA ASP X 133 1.273 -4.513 7.463 1.00 0.00 H new ATOM 0 HB2 ASP X 133 3.632 -4.509 5.529 1.00 0.00 H new ATOM 0 HB3 ASP X 133 3.685 -3.935 7.184 1.00 0.00 H new ATOM 397 N LEU X 134 1.682 -2.782 4.721 1.00 0.00 N ATOM 398 CA LEU X 134 1.504 -1.521 4.038 1.00 0.00 C ATOM 399 C LEU X 134 0.087 -0.934 4.195 1.00 0.00 C ATOM 400 O LEU X 134 -0.083 0.245 4.490 1.00 0.00 O ATOM 401 CB LEU X 134 1.806 -1.802 2.572 1.00 0.00 C ATOM 402 CG LEU X 134 1.205 -0.891 1.516 1.00 0.00 C ATOM 403 CD1 LEU X 134 1.677 0.535 1.613 1.00 0.00 C ATOM 404 CD2 LEU X 134 1.583 -1.469 0.201 1.00 0.00 C ATOM 0 H LEU X 134 1.965 -3.541 4.101 1.00 0.00 H new ATOM 0 HA LEU X 134 2.167 -0.771 4.469 1.00 0.00 H new ATOM 0 HB2 LEU X 134 2.889 -1.782 2.448 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.479 -2.819 2.356 1.00 0.00 H new ATOM 0 HG LEU X 134 0.125 -0.844 1.657 1.00 0.00 H new ATOM 0 HD11 LEU X 134 1.207 1.128 0.828 1.00 0.00 H new ATOM 0 HD12 LEU X 134 1.406 0.942 2.587 1.00 0.00 H new ATOM 0 HD13 LEU X 134 2.760 0.569 1.494 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.175 -0.851 -0.599 1.00 0.00 H new ATOM 0 HD22 LEU X 134 2.669 -1.501 0.117 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.182 -2.479 0.119 1.00 0.00 H new ATOM 416 N CYS X 135 -0.923 -1.758 3.952 1.00 0.00 N ATOM 417 CA CYS X 135 -2.315 -1.316 4.036 1.00 0.00 C ATOM 418 C CYS X 135 -2.919 -1.219 5.440 1.00 0.00 C ATOM 419 O CYS X 135 -3.706 -0.326 5.744 1.00 0.00 O ATOM 420 CB CYS X 135 -3.201 -2.261 3.214 1.00 0.00 C ATOM 421 SG CYS X 135 -3.047 -2.089 1.452 1.00 0.00 S ATOM 0 H CYS X 135 -0.808 -2.738 3.694 1.00 0.00 H new ATOM 0 HA CYS X 135 -2.291 -0.297 3.650 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -2.961 -3.289 3.486 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -4.242 -2.092 3.491 1.00 0.00 H new ATOM 0 HG CYS X 135 -2.940 -3.265 0.909 1.00 0.00 H new ATOM 426 N GLY X 136 -2.618 -2.221 6.246 1.00 0.00 N ATOM 427 CA GLY X 136 -3.173 -2.339 7.583 1.00 0.00 C ATOM 428 C GLY X 136 -4.455 -3.140 7.428 1.00 0.00 C ATOM 429 O GLY X 136 -5.098 -3.537 8.389 1.00 0.00 O ATOM 0 H GLY X 136 -1.982 -2.977 5.992 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.476 -2.842 8.253 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.374 -1.357 8.011 1.00 0.00 H new ATOM 433 N ARG X 137 -4.815 -3.366 6.167 1.00 0.00 N ATOM 434 CA ARG X 137 -6.015 -4.102 5.779 1.00 0.00 C ATOM 435 C ARG X 137 -5.711 -5.559 5.457 1.00 0.00 C ATOM 436 O ARG X 137 -4.651 -5.885 4.919 1.00 0.00 O ATOM 437 CB ARG X 137 -6.594 -3.432 4.544 1.00 0.00 C ATOM 438 CG ARG X 137 -7.022 -2.001 4.820 1.00 0.00 C ATOM 439 CD ARG X 137 -7.473 -1.311 3.568 1.00 0.00 C ATOM 440 NE ARG X 137 -6.377 -1.086 2.623 1.00 0.00 N ATOM 441 CZ ARG X 137 -6.517 -0.488 1.455 1.00 0.00 C ATOM 442 NH1 ARG X 137 -7.689 -0.064 1.071 1.00 0.00 N ATOM 443 NH2 ARG X 137 -5.484 -0.319 0.681 1.00 0.00 N ATOM 0 H ARG X 137 -4.270 -3.036 5.371 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.718 -4.089 6.612 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.852 -3.441 3.746 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.451 -4.005 4.189 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -7.831 -1.997 5.551 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -6.191 -1.450 5.261 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.246 -1.909 3.086 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -7.926 -0.354 3.828 1.00 0.00 H new ATOM 0 HE ARG X 137 -5.447 -1.412 2.884 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -8.501 -0.194 1.674 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -7.793 0.398 0.168 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -4.565 -0.649 0.977 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -5.593 0.143 -0.222 1.00 0.00 H new ATOM 457 N GLU X 138 -6.648 -6.421 5.792 1.00 0.00 N ATOM 458 CA GLU X 138 -6.548 -7.856 5.556 1.00 0.00 C ATOM 459 C GLU X 138 -6.262 -8.258 4.102 1.00 0.00 C ATOM 460 O GLU X 138 -6.816 -7.696 3.150 1.00 0.00 O ATOM 461 CB GLU X 138 -7.840 -8.547 6.045 1.00 0.00 C ATOM 462 CG GLU X 138 -9.149 -8.169 5.292 1.00 0.00 C ATOM 463 CD GLU X 138 -9.785 -6.841 5.739 1.00 0.00 C ATOM 464 OE1 GLU X 138 -9.214 -6.159 6.622 1.00 0.00 O ATOM 465 OE2 GLU X 138 -10.809 -6.485 5.121 1.00 0.00 O ATOM 0 H GLU X 138 -7.519 -6.144 6.245 1.00 0.00 H new ATOM 0 HA GLU X 138 -5.678 -8.189 6.123 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -7.701 -9.626 5.970 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -7.974 -8.315 7.102 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -8.935 -8.113 4.225 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -9.876 -8.969 5.430 1.00 0.00 H new ATOM 472 N VAL X 139 -5.408 -9.254 3.922 1.00 0.00 N ATOM 473 CA VAL X 139 -5.105 -9.754 2.589 1.00 0.00 C ATOM 474 C VAL X 139 -5.981 -10.985 2.363 1.00 0.00 C ATOM 475 O VAL X 139 -5.664 -12.088 2.779 1.00 0.00 O ATOM 476 CB VAL X 139 -3.585 -10.107 2.408 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.775 -8.864 2.323 1.00 0.00 C ATOM 478 CG2 VAL X 139 -3.038 -10.899 3.583 1.00 0.00 C ATOM 0 H VAL X 139 -4.915 -9.730 4.677 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.315 -8.979 1.852 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.517 -10.699 1.495 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.724 -9.123 2.198 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -3.107 -8.271 1.471 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -2.900 -8.285 3.238 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -1.984 -11.120 3.414 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.144 -10.314 4.497 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.593 -11.832 3.683 1.00 0.00 H new ATOM 488 N LEU X 140 -7.107 -10.788 1.696 1.00 0.00 N ATOM 489 CA LEU X 140 -8.002 -11.910 1.423 1.00 0.00 C ATOM 490 C LEU X 140 -7.310 -12.943 0.511 1.00 0.00 C ATOM 491 O LEU X 140 -7.512 -14.143 0.647 1.00 0.00 O ATOM 492 CB LEU X 140 -9.418 -11.438 1.001 1.00 0.00 C ATOM 493 CG LEU X 140 -9.779 -10.536 -0.198 1.00 0.00 C ATOM 494 CD1 LEU X 140 -9.206 -9.131 -0.082 1.00 0.00 C ATOM 495 CD2 LEU X 140 -9.384 -11.108 -1.502 1.00 0.00 C ATOM 0 H LEU X 140 -7.421 -9.886 1.339 1.00 0.00 H new ATOM 0 HA LEU X 140 -8.204 -12.457 2.344 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -9.997 -12.351 0.860 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.827 -10.933 1.876 1.00 0.00 H new ATOM 0 HG LEU X 140 -10.867 -10.476 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -9.495 -8.547 -0.956 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -9.593 -8.653 0.818 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -8.119 -9.185 -0.025 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -9.667 -10.423 -2.301 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -8.305 -11.261 -1.521 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -9.888 -12.063 -1.648 1.00 0.00 H new ATOM 507 N ARG X 141 -6.475 -12.462 -0.404 1.00 0.00 N ATOM 508 CA ARG X 141 -5.717 -13.340 -1.309 1.00 0.00 C ATOM 509 C ARG X 141 -4.292 -13.572 -0.785 1.00 0.00 C ATOM 510 O ARG X 141 -3.948 -13.152 0.308 1.00 0.00 O ATOM 511 CB ARG X 141 -5.724 -12.722 -2.715 1.00 0.00 C ATOM 512 CG ARG X 141 -7.034 -13.016 -3.460 1.00 0.00 C ATOM 513 CD ARG X 141 -7.250 -12.174 -4.722 1.00 0.00 C ATOM 514 NE ARG X 141 -7.573 -10.783 -4.383 1.00 0.00 N ATOM 515 CZ ARG X 141 -6.715 -9.778 -4.394 1.00 0.00 C ATOM 516 NH1 ARG X 141 -5.479 -9.963 -4.735 1.00 0.00 N ATOM 517 NH2 ARG X 141 -7.113 -8.584 -4.061 1.00 0.00 N ATOM 0 H ARG X 141 -6.301 -11.467 -0.544 1.00 0.00 H new ATOM 0 HA ARG X 141 -6.189 -14.321 -1.356 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -5.583 -11.644 -2.639 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -4.884 -13.114 -3.288 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -7.052 -14.071 -3.735 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -7.869 -12.849 -2.780 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -6.352 -12.202 -5.339 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -8.057 -12.603 -5.315 1.00 0.00 H new ATOM 0 HE ARG X 141 -8.536 -10.576 -4.118 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -5.157 -10.894 -5.000 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -4.828 -9.178 -4.739 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -8.084 -8.427 -3.793 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -6.453 -7.806 -4.068 1.00 0.00 H new ATOM 531 N GLN X 142 -3.463 -14.222 -1.582 1.00 0.00 N ATOM 532 CA GLN X 142 -2.078 -14.499 -1.215 1.00 0.00 C ATOM 533 C GLN X 142 -1.203 -13.245 -1.131 1.00 0.00 C ATOM 534 O GLN X 142 -1.107 -12.472 -2.082 1.00 0.00 O ATOM 535 CB GLN X 142 -1.496 -15.539 -2.162 1.00 0.00 C ATOM 536 CG GLN X 142 -2.175 -16.900 -1.990 1.00 0.00 C ATOM 537 CD GLN X 142 -1.657 -17.940 -2.946 1.00 0.00 C ATOM 538 OE1 GLN X 142 -2.328 -18.297 -3.911 1.00 0.00 O ATOM 539 NE2 GLN X 142 -0.494 -18.460 -2.670 1.00 0.00 N ATOM 0 H GLN X 142 -3.727 -14.574 -2.502 1.00 0.00 H new ATOM 0 HA GLN X 142 -2.084 -14.902 -0.202 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -1.613 -15.201 -3.191 1.00 0.00 H new ATOM 0 HB3 GLN X 142 -0.426 -15.640 -1.980 1.00 0.00 H new ATOM 0 HG2 GLN X 142 -2.026 -17.248 -0.968 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -3.249 -16.785 -2.134 1.00 0.00 H new ATOM 0 HE21 GLN X 142 0.031 -18.134 -1.858 1.00 0.00 H new ATOM 0 HE22 GLN X 142 -0.109 -19.193 -3.266 1.00 0.00 H new ATOM 548 N ALA X 143 -0.579 -13.045 0.022 1.00 0.00 N ATOM 549 CA ALA X 143 0.285 -11.890 0.245 1.00 0.00 C ATOM 550 C ALA X 143 1.756 -12.154 -0.068 1.00 0.00 C ATOM 551 O ALA X 143 2.337 -13.132 0.370 1.00 0.00 O ATOM 552 CB ALA X 143 0.139 -11.423 1.623 1.00 0.00 C ATOM 0 H ALA X 143 -0.655 -13.671 0.823 1.00 0.00 H new ATOM 0 HA ALA X 143 -0.040 -11.119 -0.454 1.00 0.00 H new ATOM 0 HB1 ALA X 143 0.786 -10.561 1.785 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.898 -11.138 1.803 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.420 -12.222 2.310 1.00 0.00 H new ATOM 558 N LEU X 144 2.335 -11.257 -0.835 1.00 0.00 N ATOM 559 CA LEU X 144 3.729 -11.323 -1.265 1.00 0.00 C ATOM 560 C LEU X 144 4.707 -10.678 -0.272 1.00 0.00 C ATOM 561 O LEU X 144 4.664 -9.473 -0.067 1.00 0.00 O ATOM 562 CB LEU X 144 3.792 -10.608 -2.612 1.00 0.00 C ATOM 563 CG LEU X 144 3.208 -11.386 -3.804 1.00 0.00 C ATOM 564 CD1 LEU X 144 3.268 -10.513 -5.028 1.00 0.00 C ATOM 565 CD2 LEU X 144 3.956 -12.641 -4.132 1.00 0.00 C ATOM 0 H LEU X 144 1.843 -10.437 -1.190 1.00 0.00 H new ATOM 0 HA LEU X 144 4.038 -12.366 -1.330 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.262 -9.660 -2.525 1.00 0.00 H new ATOM 0 HB3 LEU X 144 4.834 -10.372 -2.830 1.00 0.00 H new ATOM 0 HG LEU X 144 2.192 -11.660 -3.519 1.00 0.00 H new ATOM 0 HD11 LEU X 144 2.857 -11.053 -5.881 1.00 0.00 H new ATOM 0 HD12 LEU X 144 2.686 -9.607 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU X 144 4.304 -10.245 -5.234 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.485 -13.134 -4.982 1.00 0.00 H new ATOM 0 HD22 LEU X 144 4.988 -12.395 -4.381 1.00 0.00 H new ATOM 0 HD23 LEU X 144 3.940 -13.309 -3.271 1.00 0.00 H new ATOM 577 N ARG X 145 5.587 -11.460 0.347 1.00 0.00 N ATOM 578 CA ARG X 145 6.562 -10.892 1.305 1.00 0.00 C ATOM 579 C ARG X 145 7.941 -10.595 0.823 1.00 0.00 C ATOM 580 O ARG X 145 8.774 -11.494 0.807 1.00 0.00 O ATOM 581 CB ARG X 145 6.797 -11.843 2.486 1.00 0.00 C ATOM 582 CG ARG X 145 5.693 -11.891 3.410 1.00 0.00 C ATOM 583 CD ARG X 145 5.976 -12.755 4.609 1.00 0.00 C ATOM 584 NE ARG X 145 4.862 -12.658 5.550 1.00 0.00 N ATOM 585 CZ ARG X 145 4.872 -13.157 6.771 1.00 0.00 C ATOM 586 NH1 ARG X 145 5.919 -13.798 7.210 1.00 0.00 N ATOM 587 NH2 ARG X 145 3.832 -13.009 7.547 1.00 0.00 N ATOM 0 H ARG X 145 5.655 -12.469 0.215 1.00 0.00 H new ATOM 0 HA ARG X 145 6.070 -9.948 1.541 1.00 0.00 H new ATOM 0 HB2 ARG X 145 6.985 -12.846 2.103 1.00 0.00 H new ATOM 0 HB3 ARG X 145 7.695 -11.532 3.020 1.00 0.00 H new ATOM 0 HG2 ARG X 145 5.459 -10.880 3.743 1.00 0.00 H new ATOM 0 HG3 ARG X 145 4.810 -12.269 2.895 1.00 0.00 H new ATOM 0 HD2 ARG X 145 6.116 -13.791 4.300 1.00 0.00 H new ATOM 0 HD3 ARG X 145 6.901 -12.438 5.090 1.00 0.00 H new ATOM 0 HE ARG X 145 4.020 -12.172 5.242 1.00 0.00 H new ATOM 0 HH11 ARG X 145 6.734 -13.915 6.609 1.00 0.00 H new ATOM 0 HH12 ARG X 145 5.923 -14.182 8.155 1.00 0.00 H new ATOM 0 HH21 ARG X 145 3.011 -12.507 7.209 1.00 0.00 H new ATOM 0 HH22 ARG X 145 3.841 -13.395 8.491 1.00 0.00 H new ATOM 601 N CYS X 146 8.260 -9.357 0.505 1.00 0.00 N ATOM 602 CA CYS X 146 9.624 -9.106 0.102 1.00 0.00 C ATOM 603 C CYS X 146 10.386 -8.884 1.411 1.00 0.00 C ATOM 604 O CYS X 146 10.650 -7.766 1.847 1.00 0.00 O ATOM 605 CB CYS X 146 9.737 -7.981 -0.891 1.00 0.00 C ATOM 606 SG CYS X 146 11.472 -7.535 -1.215 1.00 0.00 S ATOM 0 H CYS X 146 7.634 -8.552 0.516 1.00 0.00 H new ATOM 0 HA CYS X 146 10.056 -9.941 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.256 -8.271 -1.825 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.202 -7.109 -0.515 1.00 0.00 H new ATOM 0 HG CYS X 146 11.516 -6.545 -2.056 1.00 0.00 H new ATOM 611 N ALA X 147 10.678 -10.006 2.044 1.00 0.00 N ATOM 612 CA ALA X 147 11.372 -10.054 3.331 1.00 0.00 C ATOM 613 C ALA X 147 12.739 -9.391 3.225 1.00 0.00 C ATOM 614 O ALA X 147 13.375 -9.075 4.219 1.00 0.00 O ATOM 615 CB ALA X 147 11.524 -11.500 3.778 1.00 0.00 C ATOM 0 H ALA X 147 10.438 -10.927 1.678 1.00 0.00 H new ATOM 0 HA ALA X 147 10.783 -9.510 4.069 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.041 -11.532 4.737 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.539 -11.954 3.882 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.101 -12.052 3.036 1.00 0.00 H new ATOM 621 N ASN X 148 13.186 -9.211 1.994 1.00 0.00 N ATOM 622 CA ASN X 148 14.455 -8.575 1.707 1.00 0.00 C ATOM 623 C ASN X 148 14.557 -7.116 2.059 1.00 0.00 C ATOM 624 O ASN X 148 15.660 -6.589 2.116 1.00 0.00 O ATOM 625 CB ASN X 148 14.782 -8.734 0.224 1.00 0.00 C ATOM 626 CG ASN X 148 15.068 -10.160 -0.167 1.00 0.00 C ATOM 627 OD1 ASN X 148 14.864 -10.559 -1.294 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.505 -10.951 0.779 1.00 0.00 N ATOM 0 H ASN X 148 12.674 -9.505 1.162 1.00 0.00 H new ATOM 0 HA ASN X 148 15.168 -9.087 2.354 1.00 0.00 H new ATOM 0 HB2 ASN X 148 13.946 -8.361 -0.368 1.00 0.00 H new ATOM 0 HB3 ASN X 148 15.646 -8.116 -0.020 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.684 -11.935 0.579 1.00 0.00 H new ATOM 0 HD22 ASN X 148 15.666 -10.584 1.717 1.00 0.00 H new ATOM 635 N CYS X 149 13.437 -6.455 2.285 1.00 0.00 N ATOM 636 CA CYS X 149 13.494 -5.048 2.606 1.00 0.00 C ATOM 637 C CYS X 149 12.249 -4.486 3.269 1.00 0.00 C ATOM 638 O CYS X 149 12.295 -3.790 4.282 1.00 0.00 O ATOM 639 CB CYS X 149 13.721 -4.295 1.277 1.00 0.00 C ATOM 640 SG CYS X 149 12.477 -4.566 -0.039 1.00 0.00 S ATOM 0 H CYS X 149 12.501 -6.860 2.253 1.00 0.00 H new ATOM 0 HA CYS X 149 14.296 -4.917 3.333 1.00 0.00 H new ATOM 0 HB2 CYS X 149 13.762 -3.227 1.493 1.00 0.00 H new ATOM 0 HB3 CYS X 149 14.698 -4.579 0.886 1.00 0.00 H new ATOM 0 HG CYS X 149 12.425 -5.831 -0.333 1.00 0.00 H new ATOM 645 N LYS X 150 11.143 -4.751 2.618 1.00 0.00 N ATOM 646 CA LYS X 150 9.858 -4.174 2.999 1.00 0.00 C ATOM 647 C LYS X 150 8.755 -4.885 3.776 1.00 0.00 C ATOM 648 O LYS X 150 8.703 -4.766 4.993 1.00 0.00 O ATOM 649 CB LYS X 150 9.328 -3.546 1.718 1.00 0.00 C ATOM 650 CG LYS X 150 10.253 -2.375 1.356 1.00 0.00 C ATOM 651 CD LYS X 150 9.984 -1.764 0.032 1.00 0.00 C ATOM 652 CE LYS X 150 10.992 -0.611 -0.203 1.00 0.00 C ATOM 653 NZ LYS X 150 12.416 -1.153 -0.228 1.00 0.00 N ATOM 0 H LYS X 150 11.098 -5.371 1.809 1.00 0.00 H new ATOM 0 HA LYS X 150 10.129 -3.537 3.841 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.307 -4.280 0.912 1.00 0.00 H new ATOM 0 HB3 LYS X 150 8.305 -3.196 1.858 1.00 0.00 H new ATOM 0 HG2 LYS X 150 10.161 -1.605 2.122 1.00 0.00 H new ATOM 0 HG3 LYS X 150 11.285 -2.724 1.378 1.00 0.00 H new ATOM 0 HD2 LYS X 150 10.078 -2.513 -0.755 1.00 0.00 H new ATOM 0 HD3 LYS X 150 8.963 -1.386 -0.008 1.00 0.00 H new ATOM 0 HE2 LYS X 150 10.769 -0.110 -1.145 1.00 0.00 H new ATOM 0 HE3 LYS X 150 10.893 0.135 0.586 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 12.948 -0.770 0.579 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 12.394 -2.191 -0.166 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 12.880 -0.869 -1.114 1.00 0.00 H new ATOM 667 N PHE X 151 7.846 -5.581 3.103 1.00 0.00 N ATOM 668 CA PHE X 151 6.718 -6.215 3.801 1.00 0.00 C ATOM 669 C PHE X 151 5.889 -7.305 3.111 1.00 0.00 C ATOM 670 O PHE X 151 6.162 -7.686 1.976 1.00 0.00 O ATOM 671 CB PHE X 151 5.731 -5.081 4.090 1.00 0.00 C ATOM 672 CG PHE X 151 5.649 -4.032 3.017 1.00 0.00 C ATOM 673 CD1 PHE X 151 5.075 -4.312 1.795 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.108 -2.747 3.257 1.00 0.00 C ATOM 675 CE1 PHE X 151 4.973 -3.338 0.826 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.010 -1.774 2.292 1.00 0.00 C ATOM 677 CZ PHE X 151 5.448 -2.069 1.073 1.00 0.00 C ATOM 0 H PHE X 151 7.860 -5.723 2.093 1.00 0.00 H new ATOM 0 HA PHE X 151 7.191 -6.736 4.633 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.739 -5.509 4.237 1.00 0.00 H new ATOM 0 HB3 PHE X 151 6.014 -4.602 5.027 1.00 0.00 H new ATOM 0 HD1 PHE X 151 4.701 -5.305 1.595 1.00 0.00 H new ATOM 0 HD2 PHE X 151 6.548 -2.507 4.214 1.00 0.00 H new ATOM 0 HE1 PHE X 151 4.521 -3.569 -0.127 1.00 0.00 H new ATOM 0 HE2 PHE X 151 6.375 -0.777 2.491 1.00 0.00 H new ATOM 0 HZ PHE X 151 5.379 -1.307 0.310 1.00 0.00 H new ATOM 687 N THR X 152 4.842 -7.760 3.815 1.00 0.00 N ATOM 688 CA THR X 152 3.908 -8.757 3.281 1.00 0.00 C ATOM 689 C THR X 152 2.773 -7.925 2.679 1.00 0.00 C ATOM 690 O THR X 152 1.926 -7.406 3.367 1.00 0.00 O ATOM 691 CB THR X 152 3.381 -9.757 4.411 1.00 0.00 C ATOM 692 OG1 THR X 152 2.531 -10.745 3.827 1.00 0.00 O ATOM 693 CG2 THR X 152 2.612 -9.116 5.484 1.00 0.00 C ATOM 0 H THR X 152 4.622 -7.450 4.761 1.00 0.00 H new ATOM 0 HA THR X 152 4.380 -9.407 2.544 1.00 0.00 H new ATOM 0 HB THR X 152 4.284 -10.181 4.851 1.00 0.00 H new ATOM 0 HG1 THR X 152 2.213 -11.356 4.524 1.00 0.00 H new ATOM 0 HG21 THR X 152 2.295 -9.870 6.205 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.234 -8.374 5.984 1.00 0.00 H new ATOM 0 HG23 THR X 152 1.734 -8.627 5.061 1.00 0.00 H new ATOM 701 N CYS X 153 2.780 -7.764 1.378 1.00 0.00 N ATOM 702 CA CYS X 153 1.763 -6.937 0.740 1.00 0.00 C ATOM 703 C CYS X 153 0.728 -7.690 -0.079 1.00 0.00 C ATOM 704 O CYS X 153 0.993 -8.800 -0.543 1.00 0.00 O ATOM 705 CB CYS X 153 2.477 -5.974 -0.208 1.00 0.00 C ATOM 706 SG CYS X 153 3.450 -6.796 -1.474 1.00 0.00 S ATOM 0 H CYS X 153 3.461 -8.182 0.743 1.00 0.00 H new ATOM 0 HA CYS X 153 1.220 -6.451 1.550 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.736 -5.336 -0.689 1.00 0.00 H new ATOM 0 HB3 CYS X 153 3.129 -5.323 0.373 1.00 0.00 H new ATOM 0 HG CYS X 153 4.007 -7.858 -0.972 1.00 0.00 H new ATOM 712 N HIS X 154 -0.432 -7.080 -0.312 1.00 0.00 N ATOM 713 CA HIS X 154 -1.435 -7.721 -1.193 1.00 0.00 C ATOM 714 C HIS X 154 -0.707 -7.922 -2.530 1.00 0.00 C ATOM 715 O HIS X 154 0.223 -7.164 -2.865 1.00 0.00 O ATOM 716 CB HIS X 154 -2.687 -6.870 -1.533 1.00 0.00 C ATOM 717 CG HIS X 154 -3.564 -6.517 -0.372 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.290 -5.481 0.518 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.757 -7.080 0.019 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.323 -5.480 1.416 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.201 -6.425 1.127 1.00 0.00 N ATOM 0 H HIS X 154 -0.705 -6.177 0.075 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.795 -8.610 -0.676 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.358 -5.947 -2.011 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.285 -7.412 -2.265 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.257 -7.903 -0.470 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.409 -4.798 2.249 1.00 0.00 H new ATOM 0 HE2 HIS X 154 -6.058 -6.627 1.642 1.00 0.00 H new ATOM 729 N SER X 155 -1.130 -8.904 -3.312 1.00 0.00 N ATOM 730 CA SER X 155 -0.490 -9.138 -4.600 1.00 0.00 C ATOM 731 C SER X 155 -0.484 -7.837 -5.404 1.00 0.00 C ATOM 732 O SER X 155 0.540 -7.438 -5.910 1.00 0.00 O ATOM 733 CB SER X 155 -1.185 -10.278 -5.353 1.00 0.00 C ATOM 734 OG SER X 155 -2.562 -10.007 -5.564 1.00 0.00 O ATOM 0 H SER X 155 -1.896 -9.539 -3.086 1.00 0.00 H new ATOM 0 HA SER X 155 0.543 -9.449 -4.445 1.00 0.00 H new ATOM 0 HB2 SER X 155 -0.693 -10.432 -6.314 1.00 0.00 H new ATOM 0 HB3 SER X 155 -1.079 -11.204 -4.788 1.00 0.00 H new ATOM 0 HG SER X 155 -2.972 -10.754 -6.048 1.00 0.00 H new ATOM 740 N GLU X 156 -1.618 -7.165 -5.502 1.00 0.00 N ATOM 741 CA GLU X 156 -1.695 -5.894 -6.220 1.00 0.00 C ATOM 742 C GLU X 156 -0.825 -4.796 -5.579 1.00 0.00 C ATOM 743 O GLU X 156 -0.249 -3.965 -6.285 1.00 0.00 O ATOM 744 CB GLU X 156 -3.163 -5.441 -6.374 1.00 0.00 C ATOM 745 CG GLU X 156 -3.967 -5.190 -5.070 1.00 0.00 C ATOM 746 CD GLU X 156 -4.558 -6.466 -4.458 1.00 0.00 C ATOM 747 OE1 GLU X 156 -4.213 -7.569 -4.935 1.00 0.00 O ATOM 748 OE2 GLU X 156 -5.447 -6.346 -3.597 1.00 0.00 O ATOM 0 H GLU X 156 -2.501 -7.474 -5.095 1.00 0.00 H new ATOM 0 HA GLU X 156 -1.284 -6.062 -7.215 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -3.174 -4.522 -6.960 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -3.691 -6.196 -6.956 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -3.315 -4.714 -4.337 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -4.775 -4.490 -5.281 1.00 0.00 H new ATOM 755 N CYS X 157 -0.705 -4.810 -4.255 1.00 0.00 N ATOM 756 CA CYS X 157 0.100 -3.832 -3.541 1.00 0.00 C ATOM 757 C CYS X 157 1.593 -3.939 -3.866 1.00 0.00 C ATOM 758 O CYS X 157 2.333 -2.971 -3.687 1.00 0.00 O ATOM 759 CB CYS X 157 -0.108 -3.971 -2.028 1.00 0.00 C ATOM 760 SG CYS X 157 -1.717 -3.452 -1.447 1.00 0.00 S ATOM 0 H CYS X 157 -1.161 -5.496 -3.653 1.00 0.00 H new ATOM 0 HA CYS X 157 -0.236 -2.850 -3.875 1.00 0.00 H new ATOM 0 HB2 CYS X 157 0.046 -5.013 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS X 157 0.655 -3.386 -1.514 1.00 0.00 H new ATOM 0 HG CYS X 157 -2.198 -4.351 -0.641 1.00 0.00 H new ATOM 765 N ARG X 158 2.053 -5.105 -4.320 1.00 0.00 N ATOM 766 CA ARG X 158 3.498 -5.252 -4.624 1.00 0.00 C ATOM 767 C ARG X 158 3.902 -4.211 -5.666 1.00 0.00 C ATOM 768 O ARG X 158 5.046 -3.774 -5.712 1.00 0.00 O ATOM 769 CB ARG X 158 3.858 -6.673 -5.135 1.00 0.00 C ATOM 770 CG ARG X 158 3.483 -7.038 -6.595 1.00 0.00 C ATOM 771 CD ARG X 158 4.479 -6.482 -7.622 1.00 0.00 C ATOM 772 NE ARG X 158 4.092 -6.821 -8.988 1.00 0.00 N ATOM 773 CZ ARG X 158 4.705 -6.346 -10.056 1.00 0.00 C ATOM 774 NH1 ARG X 158 5.720 -5.535 -9.920 1.00 0.00 N ATOM 775 NH2 ARG X 158 4.302 -6.681 -11.252 1.00 0.00 N ATOM 0 H ARG X 158 1.484 -5.936 -4.484 1.00 0.00 H new ATOM 0 HA ARG X 158 4.048 -5.097 -3.696 1.00 0.00 H new ATOM 0 HB2 ARG X 158 4.934 -6.805 -5.024 1.00 0.00 H new ATOM 0 HB3 ARG X 158 3.378 -7.396 -4.476 1.00 0.00 H new ATOM 0 HG2 ARG X 158 3.435 -8.123 -6.693 1.00 0.00 H new ATOM 0 HG3 ARG X 158 2.487 -6.654 -6.816 1.00 0.00 H new ATOM 0 HD2 ARG X 158 4.541 -5.399 -7.520 1.00 0.00 H new ATOM 0 HD3 ARG X 158 5.473 -6.879 -7.416 1.00 0.00 H new ATOM 0 HE ARG X 158 3.307 -7.458 -9.124 1.00 0.00 H new ATOM 0 HH11 ARG X 158 6.039 -5.269 -8.988 1.00 0.00 H new ATOM 0 HH12 ARG X 158 6.194 -5.168 -10.745 1.00 0.00 H new ATOM 0 HH21 ARG X 158 3.509 -7.313 -11.365 1.00 0.00 H new ATOM 0 HH22 ARG X 158 4.780 -6.311 -12.074 1.00 0.00 H new ATOM 789 N SER X 159 2.958 -3.829 -6.519 1.00 0.00 N ATOM 790 CA SER X 159 3.230 -2.864 -7.583 1.00 0.00 C ATOM 791 C SER X 159 3.381 -1.428 -7.111 1.00 0.00 C ATOM 792 O SER X 159 3.756 -0.560 -7.887 1.00 0.00 O ATOM 793 CB SER X 159 2.097 -2.913 -8.605 1.00 0.00 C ATOM 794 OG SER X 159 2.095 -4.154 -9.296 1.00 0.00 O ATOM 0 H SER X 159 1.997 -4.171 -6.496 1.00 0.00 H new ATOM 0 HA SER X 159 4.189 -3.157 -8.010 1.00 0.00 H new ATOM 0 HB2 SER X 159 1.141 -2.770 -8.102 1.00 0.00 H new ATOM 0 HB3 SER X 159 2.208 -2.095 -9.317 1.00 0.00 H new ATOM 0 HG SER X 159 1.361 -4.166 -9.945 1.00 0.00 H new ATOM 800 N LEU X 160 3.114 -1.166 -5.840 1.00 0.00 N ATOM 801 CA LEU X 160 3.248 0.183 -5.314 1.00 0.00 C ATOM 802 C LEU X 160 4.680 0.410 -4.837 1.00 0.00 C ATOM 803 O LEU X 160 5.066 1.524 -4.494 1.00 0.00 O ATOM 804 CB LEU X 160 2.269 0.373 -4.150 1.00 0.00 C ATOM 805 CG LEU X 160 0.806 0.058 -4.500 1.00 0.00 C ATOM 806 CD1 LEU X 160 -0.071 0.400 -3.335 1.00 0.00 C ATOM 807 CD2 LEU X 160 0.354 0.805 -5.725 1.00 0.00 C ATOM 0 H LEU X 160 2.807 -1.862 -5.161 1.00 0.00 H new ATOM 0 HA LEU X 160 3.019 0.906 -6.097 1.00 0.00 H new ATOM 0 HB2 LEU X 160 2.578 -0.265 -3.322 1.00 0.00 H new ATOM 0 HB3 LEU X 160 2.333 1.403 -3.800 1.00 0.00 H new ATOM 0 HG LEU X 160 0.731 -1.007 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -1.109 0.177 -3.583 1.00 0.00 H new ATOM 0 HD12 LEU X 160 0.230 -0.188 -2.468 1.00 0.00 H new ATOM 0 HD13 LEU X 160 0.027 1.461 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -0.685 0.556 -5.940 1.00 0.00 H new ATOM 0 HD22 LEU X 160 0.441 1.877 -5.550 1.00 0.00 H new ATOM 0 HD23 LEU X 160 0.978 0.524 -6.573 1.00 0.00 H new ATOM 819 N ILE X 161 5.469 -0.657 -4.833 1.00 0.00 N ATOM 820 CA ILE X 161 6.865 -0.554 -4.417 1.00 0.00 C ATOM 821 C ILE X 161 7.673 -0.091 -5.629 1.00 0.00 C ATOM 822 O ILE X 161 7.993 -0.872 -6.517 1.00 0.00 O ATOM 823 CB ILE X 161 7.415 -1.894 -3.884 1.00 0.00 C ATOM 824 CG1 ILE X 161 6.543 -2.383 -2.711 1.00 0.00 C ATOM 825 CG2 ILE X 161 8.855 -1.676 -3.411 1.00 0.00 C ATOM 826 CD1 ILE X 161 7.069 -3.629 -2.020 1.00 0.00 C ATOM 0 H ILE X 161 5.173 -1.593 -5.109 1.00 0.00 H new ATOM 0 HA ILE X 161 6.945 0.159 -3.596 1.00 0.00 H new ATOM 0 HB ILE X 161 7.395 -2.647 -4.671 1.00 0.00 H new ATOM 0 HG12 ILE X 161 6.460 -1.582 -1.977 1.00 0.00 H new ATOM 0 HG13 ILE X 161 5.537 -2.583 -3.080 1.00 0.00 H new ATOM 0 HG21 ILE X 161 9.259 -2.614 -3.031 1.00 0.00 H new ATOM 0 HG22 ILE X 161 9.464 -1.331 -4.246 1.00 0.00 H new ATOM 0 HG23 ILE X 161 8.868 -0.928 -2.619 1.00 0.00 H new ATOM 0 HD11 ILE X 161 6.397 -3.905 -1.207 1.00 0.00 H new ATOM 0 HD12 ILE X 161 7.125 -4.447 -2.738 1.00 0.00 H new ATOM 0 HD13 ILE X 161 8.062 -3.430 -1.618 1.00 0.00 H new ATOM 838 N GLN X 162 7.992 1.192 -5.662 1.00 0.00 N ATOM 839 CA GLN X 162 8.744 1.779 -6.775 1.00 0.00 C ATOM 840 C GLN X 162 10.268 1.819 -6.576 1.00 0.00 C ATOM 841 O GLN X 162 10.965 2.510 -7.307 1.00 0.00 O ATOM 842 CB GLN X 162 8.210 3.196 -7.024 1.00 0.00 C ATOM 843 CG GLN X 162 6.757 3.206 -7.496 1.00 0.00 C ATOM 844 CD GLN X 162 6.217 4.602 -7.679 1.00 0.00 C ATOM 845 OE1 GLN X 162 6.747 5.391 -8.439 1.00 0.00 O ATOM 846 NE2 GLN X 162 5.166 4.916 -6.965 1.00 0.00 N ATOM 0 H GLN X 162 7.743 1.856 -4.929 1.00 0.00 H new ATOM 0 HA GLN X 162 8.590 1.128 -7.636 1.00 0.00 H new ATOM 0 HB2 GLN X 162 8.293 3.777 -6.106 1.00 0.00 H new ATOM 0 HB3 GLN X 162 8.833 3.688 -7.770 1.00 0.00 H new ATOM 0 HG2 GLN X 162 6.681 2.665 -8.439 1.00 0.00 H new ATOM 0 HG3 GLN X 162 6.140 2.674 -6.772 1.00 0.00 H new ATOM 0 HE21 GLN X 162 4.750 4.226 -6.339 1.00 0.00 H new ATOM 0 HE22 GLN X 162 4.763 5.850 -7.035 1.00 0.00 H new ATOM 855 N LEU X 163 10.787 1.086 -5.598 1.00 0.00 N ATOM 856 CA LEU X 163 12.235 1.074 -5.325 1.00 0.00 C ATOM 857 C LEU X 163 12.762 -0.316 -4.975 1.00 0.00 C ATOM 858 O LEU X 163 12.003 -1.184 -4.572 1.00 0.00 O ATOM 859 CB LEU X 163 12.533 2.010 -4.140 1.00 0.00 C ATOM 860 CG LEU X 163 12.377 3.519 -4.371 1.00 0.00 C ATOM 861 CD1 LEU X 163 12.697 4.247 -3.089 1.00 0.00 C ATOM 862 CD2 LEU X 163 13.337 4.014 -5.436 1.00 0.00 C ATOM 0 H LEU X 163 10.236 0.492 -4.978 1.00 0.00 H new ATOM 0 HA LEU X 163 12.733 1.403 -6.237 1.00 0.00 H new ATOM 0 HB2 LEU X 163 11.879 1.727 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU X 163 13.556 1.824 -3.814 1.00 0.00 H new ATOM 0 HG LEU X 163 11.353 3.708 -4.694 1.00 0.00 H new ATOM 0 HD11 LEU X 163 12.589 5.321 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU X 163 12.012 3.922 -2.306 1.00 0.00 H new ATOM 0 HD13 LEU X 163 13.721 4.025 -2.790 1.00 0.00 H new ATOM 0 HD21 LEU X 163 13.202 5.086 -5.577 1.00 0.00 H new ATOM 0 HD22 LEU X 163 14.362 3.815 -5.123 1.00 0.00 H new ATOM 0 HD23 LEU X 163 13.137 3.497 -6.374 1.00 0.00 H new ATOM 874 N ASP X 164 14.070 -0.481 -5.131 1.00 0.00 N ATOM 875 CA ASP X 164 14.835 -1.711 -4.836 1.00 0.00 C ATOM 876 C ASP X 164 14.794 -2.138 -3.352 1.00 0.00 C ATOM 877 O ASP X 164 14.116 -1.490 -2.547 1.00 0.00 O ATOM 878 CB ASP X 164 16.279 -1.486 -5.293 1.00 0.00 C ATOM 879 CG ASP X 164 16.954 -0.341 -4.550 1.00 0.00 C ATOM 880 OD1 ASP X 164 16.509 0.820 -4.753 1.00 0.00 O ATOM 881 OD2 ASP X 164 17.921 -0.617 -3.826 1.00 0.00 O ATOM 0 H ASP X 164 14.665 0.269 -5.483 1.00 0.00 H new ATOM 0 HA ASP X 164 14.368 -2.534 -5.378 1.00 0.00 H new ATOM 0 HB2 ASP X 164 16.852 -2.401 -5.141 1.00 0.00 H new ATOM 0 HB3 ASP X 164 16.290 -1.277 -6.363 1.00 0.00 H new ATOM 886 N CYS X 165 15.465 -3.237 -2.981 1.00 0.00 N ATOM 887 CA CYS X 165 15.443 -3.672 -1.585 1.00 0.00 C ATOM 888 C CYS X 165 16.346 -2.797 -0.679 1.00 0.00 C ATOM 889 O CYS X 165 17.413 -3.218 -0.231 1.00 0.00 O ATOM 890 CB CYS X 165 15.942 -5.128 -1.492 1.00 0.00 C ATOM 891 SG CYS X 165 15.026 -6.393 -2.336 1.00 0.00 S ATOM 0 H CYS X 165 16.014 -3.824 -3.610 1.00 0.00 H new ATOM 0 HA CYS X 165 14.413 -3.580 -1.239 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.965 -5.153 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS X 165 15.984 -5.397 -0.437 1.00 0.00 H new ATOM 0 HG CYS X 165 13.862 -5.929 -2.681 1.00 0.00 H new ATOM 896 N ARG X 166 15.864 -1.598 -0.407 1.00 0.00 N ATOM 897 CA ARG X 166 16.574 -0.599 0.385 1.00 0.00 C ATOM 898 C ARG X 166 15.725 0.027 1.492 1.00 0.00 C ATOM 899 O ARG X 166 14.498 -0.224 1.385 1.00 0.00 O ATOM 900 CB ARG X 166 17.120 0.458 -0.596 1.00 0.00 C ATOM 901 CG ARG X 166 16.133 1.236 -1.491 1.00 0.00 C ATOM 902 CD ARG X 166 15.202 2.161 -0.746 1.00 0.00 C ATOM 903 NE ARG X 166 15.956 3.152 0.011 1.00 0.00 N ATOM 904 CZ ARG X 166 16.457 4.261 -0.493 1.00 0.00 C ATOM 905 NH1 ARG X 166 16.294 4.555 -1.755 1.00 0.00 N ATOM 906 NH2 ARG X 166 17.127 5.074 0.273 1.00 0.00 N ATOM 907 OXT ARG X 166 16.211 1.029 2.065 1.00 0.00 O ATOM 0 H ARG X 166 14.951 -1.281 -0.735 1.00 0.00 H new ATOM 0 HA ARG X 166 17.388 -1.085 0.923 1.00 0.00 H new ATOM 0 HB2 ARG X 166 17.680 1.189 -0.012 1.00 0.00 H new ATOM 0 HB3 ARG X 166 17.834 -0.041 -1.251 1.00 0.00 H new ATOM 0 HG2 ARG X 166 16.702 1.820 -2.214 1.00 0.00 H new ATOM 0 HG3 ARG X 166 15.536 0.521 -2.058 1.00 0.00 H new ATOM 0 HD2 ARG X 166 14.539 2.662 -1.451 1.00 0.00 H new ATOM 0 HD3 ARG X 166 14.571 1.583 -0.071 1.00 0.00 H new ATOM 0 HE ARG X 166 16.107 2.974 1.004 1.00 0.00 H new ATOM 0 HH11 ARG X 166 15.774 3.923 -2.363 1.00 0.00 H new ATOM 0 HH12 ARG X 166 16.687 5.417 -2.133 1.00 0.00 H new ATOM 0 HH21 ARG X 166 17.262 4.851 1.259 1.00 0.00 H new ATOM 0 HH22 ARG X 166 17.517 5.934 -0.113 1.00 0.00 H new