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= -0.658! USER MOD Set 1.2: X 135 CYS SG : rot 180:sc= 1.39 USER MOD Set 1.3: X 154 HIS : +bothHN:sc= -2.28 K(o=-2,f=-11!) USER MOD Set 1.4: X 157 CYS SG : rot -142:sc= -0.473 USER MOD Set 2.1: X 118 HIS : no HE2:sc= -2.92 K(o=-4.4,f=-8.5!) USER MOD Set 2.2: X 146 CYS SG : rot -130:sc= -0.494! USER MOD Set 2.3: X 148 ASN : amide:sc= 1.23 K(o=-4.4,f=-13!) USER MOD Set 2.4: X 149 CYS SG : rot -19:sc= -3.08! USER MOD Set 2.5: X 165 CYS SG : rot -79:sc= 0.838 USER MOD Single : X 142 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 150 LYS NZ :NH3+ -156:sc= 0.467 (180deg=-0.154) USER MOD Single : X 152 THR OG1 : rot 5:sc= -0.376 USER MOD Single : X 153 CYS SG : rot -106:sc= 0.922 USER MOD Single : X 155 SER OG : rot -170:sc= 0 USER MOD Single : X 159 SER OG : rot 180:sc= 0 USER MOD Single : X 162 GLN : amide:sc= -1.14 X(o=-1.1,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 152 N HIS X 118 13.184 -6.604 -5.118 1.00 0.00 N ATOM 153 CA HIS X 118 12.003 -6.920 -4.304 1.00 0.00 C ATOM 154 C HIS X 118 11.313 -8.233 -4.698 1.00 0.00 C ATOM 155 O HIS X 118 10.551 -8.294 -5.663 1.00 0.00 O ATOM 156 CB HIS X 118 11.010 -5.766 -4.434 1.00 0.00 C ATOM 157 CG HIS X 118 10.967 -4.842 -3.252 1.00 0.00 C ATOM 158 ND1 HIS X 118 11.924 -4.826 -2.234 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.055 -3.861 -2.957 1.00 0.00 C ATOM 160 CE1 HIS X 118 11.535 -3.831 -1.381 1.00 0.00 C ATOM 161 NE2 HIS X 118 10.419 -3.265 -1.795 1.00 0.00 N ATOM 0 HA HIS X 118 12.342 -7.052 -3.276 1.00 0.00 H new ATOM 0 HB2 HIS X 118 11.261 -5.187 -5.322 1.00 0.00 H new ATOM 0 HB3 HIS X 118 10.013 -6.178 -4.593 1.00 0.00 H new ATOM 0 HD1 HIS X 118 12.741 -5.430 -2.146 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.190 -3.606 -3.552 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.071 -3.547 -0.487 1.00 0.00 H new ATOM 169 N ARG X 119 11.583 -9.295 -3.946 1.00 0.00 N ATOM 170 CA ARG X 119 10.989 -10.599 -4.241 1.00 0.00 C ATOM 171 C ARG X 119 9.482 -10.710 -4.001 1.00 0.00 C ATOM 172 O ARG X 119 8.777 -11.257 -4.840 1.00 0.00 O ATOM 173 CB ARG X 119 11.733 -11.747 -3.525 1.00 0.00 C ATOM 174 CG ARG X 119 11.700 -11.727 -1.988 1.00 0.00 C ATOM 175 CD ARG X 119 12.375 -12.960 -1.370 1.00 0.00 C ATOM 176 NE ARG X 119 13.819 -13.032 -1.591 1.00 0.00 N ATOM 177 CZ ARG X 119 14.416 -13.765 -2.512 1.00 0.00 C ATOM 178 NH1 ARG X 119 13.725 -14.501 -3.331 1.00 0.00 N ATOM 179 NH2 ARG X 119 15.715 -13.750 -2.595 1.00 0.00 N ATOM 0 H ARG X 119 12.202 -9.282 -3.136 1.00 0.00 H new ATOM 0 HA ARG X 119 11.116 -10.698 -5.319 1.00 0.00 H new ATOM 0 HB2 ARG X 119 11.310 -12.693 -3.864 1.00 0.00 H new ATOM 0 HB3 ARG X 119 12.775 -11.731 -3.845 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.197 -10.826 -1.629 1.00 0.00 H new ATOM 0 HG3 ARG X 119 10.665 -11.676 -1.651 1.00 0.00 H new ATOM 0 HD2 ARG X 119 12.183 -12.965 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG X 119 11.912 -13.857 -1.781 1.00 0.00 H new ATOM 0 HE ARG X 119 14.414 -12.469 -0.983 1.00 0.00 H new ATOM 0 HH11 ARG X 119 12.707 -14.517 -3.267 1.00 0.00 H new ATOM 0 HH12 ARG X 119 14.201 -15.062 -4.038 1.00 0.00 H new ATOM 0 HH21 ARG X 119 16.261 -13.176 -1.952 1.00 0.00 H new ATOM 0 HH22 ARG X 119 16.187 -14.312 -3.303 1.00 0.00 H new ATOM 193 N PHE X 120 9.012 -10.233 -2.849 1.00 0.00 N ATOM 194 CA PHE X 120 7.589 -10.309 -2.474 1.00 0.00 C ATOM 195 C PHE X 120 7.089 -11.759 -2.580 1.00 0.00 C ATOM 196 O PHE X 120 6.268 -12.091 -3.429 1.00 0.00 O ATOM 197 CB PHE X 120 6.669 -9.364 -3.215 1.00 0.00 C ATOM 198 CG PHE X 120 6.924 -7.912 -2.973 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.532 -7.342 -1.778 1.00 0.00 C ATOM 200 CD2 PHE X 120 7.461 -7.101 -3.946 1.00 0.00 C ATOM 201 CE1 PHE X 120 6.682 -6.005 -1.550 1.00 0.00 C ATOM 202 CE2 PHE X 120 7.593 -5.747 -3.723 1.00 0.00 C ATOM 203 CZ PHE X 120 7.204 -5.204 -2.518 1.00 0.00 C ATOM 0 H PHE X 120 9.600 -9.783 -2.147 1.00 0.00 H new ATOM 0 HA PHE X 120 7.548 -9.969 -1.439 1.00 0.00 H new ATOM 0 HB2 PHE X 120 6.757 -9.559 -4.284 1.00 0.00 H new ATOM 0 HB3 PHE X 120 5.640 -9.588 -2.934 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.099 -7.966 -1.010 1.00 0.00 H new ATOM 0 HD2 PHE X 120 7.780 -7.526 -4.886 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.386 -5.583 -0.601 1.00 0.00 H new ATOM 0 HE2 PHE X 120 8.002 -5.111 -4.494 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.313 -4.144 -2.342 1.00 0.00 H new ATOM 213 N VAL X 121 7.640 -12.646 -1.773 1.00 0.00 N ATOM 214 CA VAL X 121 7.239 -14.064 -1.834 1.00 0.00 C ATOM 215 C VAL X 121 6.050 -14.399 -0.936 1.00 0.00 C ATOM 216 O VAL X 121 6.036 -14.073 0.241 1.00 0.00 O ATOM 217 CB VAL X 121 8.414 -15.039 -1.534 1.00 0.00 C ATOM 218 CG1 VAL X 121 9.395 -15.025 -2.688 1.00 0.00 C ATOM 219 CG2 VAL X 121 9.159 -14.664 -0.255 1.00 0.00 C ATOM 0 H VAL X 121 8.353 -12.430 -1.076 1.00 0.00 H new ATOM 0 HA VAL X 121 6.926 -14.209 -2.868 1.00 0.00 H new ATOM 0 HB VAL X 121 7.985 -16.032 -1.402 1.00 0.00 H new ATOM 0 HG11 VAL X 121 10.217 -15.709 -2.475 1.00 0.00 H new ATOM 0 HG12 VAL X 121 8.888 -15.340 -3.600 1.00 0.00 H new ATOM 0 HG13 VAL X 121 9.787 -14.017 -2.820 1.00 0.00 H new ATOM 0 HG21 VAL X 121 9.970 -15.372 -0.086 1.00 0.00 H new ATOM 0 HG22 VAL X 121 9.569 -13.659 -0.354 1.00 0.00 H new ATOM 0 HG23 VAL X 121 8.470 -14.693 0.589 1.00 0.00 H new ATOM 229 N GLU X 122 5.043 -15.043 -1.513 1.00 0.00 N ATOM 230 CA GLU X 122 3.832 -15.418 -0.776 1.00 0.00 C ATOM 231 C GLU X 122 4.062 -16.158 0.540 1.00 0.00 C ATOM 232 O GLU X 122 4.678 -17.232 0.562 1.00 0.00 O ATOM 233 CB GLU X 122 3.006 -16.435 -1.585 1.00 0.00 C ATOM 234 CG GLU X 122 2.374 -15.984 -2.872 1.00 0.00 C ATOM 235 CD GLU X 122 1.653 -17.131 -3.580 1.00 0.00 C ATOM 236 OE1 GLU X 122 2.303 -18.195 -3.769 1.00 0.00 O ATOM 237 OE2 GLU X 122 0.450 -16.971 -3.867 1.00 0.00 O ATOM 0 H GLU X 122 5.037 -15.320 -2.495 1.00 0.00 H new ATOM 0 HA GLU X 122 3.355 -14.454 -0.596 1.00 0.00 H new ATOM 0 HB2 GLU X 122 3.654 -17.282 -1.813 1.00 0.00 H new ATOM 0 HB3 GLU X 122 2.211 -16.806 -0.938 1.00 0.00 H new ATOM 0 HG2 GLU X 122 1.667 -15.180 -2.668 1.00 0.00 H new ATOM 0 HG3 GLU X 122 3.141 -15.575 -3.530 1.00 0.00 H new ATOM 244 N LEU X 123 3.538 -15.616 1.628 1.00 0.00 N ATOM 245 CA LEU X 123 3.645 -16.277 2.922 1.00 0.00 C ATOM 246 C LEU X 123 2.334 -17.032 3.153 1.00 0.00 C ATOM 247 O LEU X 123 1.262 -16.563 2.781 1.00 0.00 O ATOM 248 CB LEU X 123 4.003 -15.291 4.051 1.00 0.00 C ATOM 249 CG LEU X 123 3.128 -14.091 4.455 1.00 0.00 C ATOM 250 CD1 LEU X 123 1.743 -14.417 4.970 1.00 0.00 C ATOM 251 CD2 LEU X 123 3.888 -13.380 5.549 1.00 0.00 C ATOM 0 H LEU X 123 3.038 -14.727 1.643 1.00 0.00 H new ATOM 0 HA LEU X 123 4.471 -16.988 2.927 1.00 0.00 H new ATOM 0 HB2 LEU X 123 4.130 -15.892 4.951 1.00 0.00 H new ATOM 0 HB3 LEU X 123 4.982 -14.883 3.800 1.00 0.00 H new ATOM 0 HG LEU X 123 2.952 -13.503 3.554 1.00 0.00 H new ATOM 0 HD11 LEU X 123 1.222 -13.493 5.222 1.00 0.00 H new ATOM 0 HD12 LEU X 123 1.185 -14.950 4.200 1.00 0.00 H new ATOM 0 HD13 LEU X 123 1.823 -15.043 5.859 1.00 0.00 H new ATOM 0 HD21 LEU X 123 3.319 -12.513 5.883 1.00 0.00 H new ATOM 0 HD22 LEU X 123 4.039 -14.060 6.388 1.00 0.00 H new ATOM 0 HD23 LEU X 123 4.855 -13.054 5.167 1.00 0.00 H new ATOM 330 N PRO X 129 -7.280 -14.700 8.666 1.00 0.00 N ATOM 331 CA PRO X 129 -6.739 -13.683 7.758 1.00 0.00 C ATOM 332 C PRO X 129 -5.312 -13.246 8.059 1.00 0.00 C ATOM 333 O PRO X 129 -4.708 -13.672 9.040 1.00 0.00 O ATOM 334 CB PRO X 129 -7.619 -12.471 8.080 1.00 0.00 C ATOM 335 CG PRO X 129 -8.860 -13.025 8.590 1.00 0.00 C ATOM 336 CD PRO X 129 -8.357 -14.121 9.486 1.00 0.00 C ATOM 0 HA PRO X 129 -6.733 -14.065 6.737 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -7.144 -11.825 8.818 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -7.794 -11.865 7.191 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -9.445 -12.285 9.137 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -9.496 -13.408 7.792 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -7.987 -13.736 10.436 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -9.133 -14.850 9.718 1.00 0.00 H new ATOM 344 N GLY X 130 -4.793 -12.337 7.244 1.00 0.00 N ATOM 345 CA GLY X 130 -3.465 -11.800 7.461 1.00 0.00 C ATOM 346 C GLY X 130 -3.687 -10.453 6.845 1.00 0.00 C ATOM 347 O GLY X 130 -4.734 -10.302 6.246 1.00 0.00 O ATOM 0 H GLY X 130 -5.275 -11.959 6.428 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -3.194 -11.747 8.515 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -2.686 -12.375 6.960 1.00 0.00 H new ATOM 351 N TRP X 131 -2.805 -9.483 6.988 1.00 0.00 N ATOM 352 CA TRP X 131 -3.041 -8.158 6.405 1.00 0.00 C ATOM 353 C TRP X 131 -1.830 -7.702 5.598 1.00 0.00 C ATOM 354 O TRP X 131 -0.744 -8.258 5.720 1.00 0.00 O ATOM 355 CB TRP X 131 -3.316 -7.172 7.539 1.00 0.00 C ATOM 356 CG TRP X 131 -4.234 -7.806 8.525 1.00 0.00 C ATOM 357 CD1 TRP X 131 -5.589 -7.789 8.558 1.00 0.00 C ATOM 358 CD2 TRP X 131 -3.828 -8.607 9.629 1.00 0.00 C ATOM 359 NE1 TRP X 131 -6.050 -8.541 9.605 1.00 0.00 N ATOM 360 CE2 TRP X 131 -4.986 -9.055 10.286 1.00 0.00 C ATOM 361 CE3 TRP X 131 -2.595 -9.002 10.103 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -4.930 -9.882 11.406 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -2.517 -9.818 11.215 1.00 0.00 C ATOM 364 CH2 TRP X 131 -3.688 -10.250 11.863 1.00 0.00 C ATOM 0 H TRP X 131 -1.925 -9.576 7.495 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.896 -8.203 5.731 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -2.382 -6.887 8.024 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -3.761 -6.259 7.144 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -6.216 -7.257 7.858 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -7.031 -8.692 9.838 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -1.693 -8.675 9.607 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -5.830 -10.221 11.897 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -1.552 -10.126 11.589 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -3.609 -10.882 12.735 1.00 0.00 H new ATOM 375 N CYS X 132 -2.035 -6.685 4.785 1.00 0.00 N ATOM 376 CA CYS X 132 -0.986 -6.088 3.973 1.00 0.00 C ATOM 377 C CYS X 132 -0.338 -5.119 4.946 1.00 0.00 C ATOM 378 O CYS X 132 -0.975 -4.134 5.281 1.00 0.00 O ATOM 379 CB CYS X 132 -1.650 -5.374 2.796 1.00 0.00 C ATOM 380 SG CYS X 132 -0.581 -4.423 1.730 1.00 0.00 S ATOM 0 H CYS X 132 -2.946 -6.242 4.666 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.260 -6.780 3.546 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.159 -6.122 2.188 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.417 -4.708 3.191 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.192 -3.337 1.360 1.00 0.00 H new ATOM 385 N ASP X 133 0.900 -5.363 5.368 1.00 0.00 N ATOM 386 CA ASP X 133 1.574 -4.487 6.359 1.00 0.00 C ATOM 387 C ASP X 133 1.449 -3.044 5.904 1.00 0.00 C ATOM 388 O ASP X 133 1.162 -2.136 6.677 1.00 0.00 O ATOM 389 CB ASP X 133 3.065 -4.812 6.450 1.00 0.00 C ATOM 390 CG ASP X 133 3.351 -6.252 6.873 1.00 0.00 C ATOM 391 OD1 ASP X 133 2.504 -6.851 7.555 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.500 -6.703 6.610 1.00 0.00 O ATOM 0 H ASP X 133 1.465 -6.151 5.050 1.00 0.00 H new ATOM 0 HA ASP X 133 1.104 -4.645 7.330 1.00 0.00 H new ATOM 0 HB2 ASP X 133 3.529 -4.628 5.481 1.00 0.00 H new ATOM 0 HB3 ASP X 133 3.534 -4.133 7.162 1.00 0.00 H new ATOM 397 N LEU X 134 1.660 -2.873 4.615 1.00 0.00 N ATOM 398 CA LEU X 134 1.560 -1.596 3.940 1.00 0.00 C ATOM 399 C LEU X 134 0.170 -0.934 4.076 1.00 0.00 C ATOM 400 O LEU X 134 0.070 0.236 4.437 1.00 0.00 O ATOM 401 CB LEU X 134 1.891 -1.860 2.470 1.00 0.00 C ATOM 402 CG LEU X 134 1.394 -0.881 1.414 1.00 0.00 C ATOM 403 CD1 LEU X 134 1.975 0.500 1.580 1.00 0.00 C ATOM 404 CD2 LEU X 134 1.769 -1.445 0.083 1.00 0.00 C ATOM 0 H LEU X 134 1.913 -3.640 3.991 1.00 0.00 H new ATOM 0 HA LEU X 134 2.252 -0.890 4.399 1.00 0.00 H new ATOM 0 HB2 LEU X 134 2.976 -1.916 2.382 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.499 -2.845 2.216 1.00 0.00 H new ATOM 0 HG LEU X 134 0.315 -0.764 1.513 1.00 0.00 H new ATOM 0 HD11 LEU X 134 1.586 1.155 0.800 1.00 0.00 H new ATOM 0 HD12 LEU X 134 1.699 0.896 2.557 1.00 0.00 H new ATOM 0 HD13 LEU X 134 3.061 0.450 1.503 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.431 -0.773 -0.705 1.00 0.00 H new ATOM 0 HD22 LEU X 134 2.852 -1.555 0.026 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.298 -2.420 -0.045 1.00 0.00 H new ATOM 416 N CYS X 135 -0.890 -1.669 3.761 1.00 0.00 N ATOM 417 CA CYS X 135 -2.245 -1.107 3.831 1.00 0.00 C ATOM 418 C CYS X 135 -2.884 -1.093 5.225 1.00 0.00 C ATOM 419 O CYS X 135 -3.727 -0.255 5.543 1.00 0.00 O ATOM 420 CB CYS X 135 -3.181 -1.917 2.914 1.00 0.00 C ATOM 421 SG CYS X 135 -2.839 -1.764 1.184 1.00 0.00 S ATOM 0 H CYS X 135 -0.846 -2.642 3.458 1.00 0.00 H new ATOM 0 HA CYS X 135 -2.128 -0.068 3.524 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -3.117 -2.969 3.191 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -4.208 -1.601 3.096 1.00 0.00 H new ATOM 0 HG CYS X 135 -3.683 -2.487 0.509 1.00 0.00 H new ATOM 426 N GLY X 136 -2.520 -2.077 6.026 1.00 0.00 N ATOM 427 CA GLY X 136 -3.093 -2.242 7.347 1.00 0.00 C ATOM 428 C GLY X 136 -4.432 -2.938 7.156 1.00 0.00 C ATOM 429 O GLY X 136 -5.193 -3.152 8.102 1.00 0.00 O ATOM 0 H GLY X 136 -1.823 -2.780 5.781 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.436 -2.835 7.983 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.224 -1.277 7.836 1.00 0.00 H new ATOM 433 N ARG X 137 -4.733 -3.271 5.902 1.00 0.00 N ATOM 434 CA ARG X 137 -5.985 -3.936 5.527 1.00 0.00 C ATOM 435 C ARG X 137 -5.757 -5.403 5.189 1.00 0.00 C ATOM 436 O ARG X 137 -4.761 -5.756 4.583 1.00 0.00 O ATOM 437 CB ARG X 137 -6.607 -3.261 4.296 1.00 0.00 C ATOM 438 CG ARG X 137 -6.803 -1.736 4.385 1.00 0.00 C ATOM 439 CD ARG X 137 -7.746 -1.315 5.504 1.00 0.00 C ATOM 440 NE ARG X 137 -7.048 -1.196 6.787 1.00 0.00 N ATOM 441 CZ ARG X 137 -6.436 -0.101 7.206 1.00 0.00 C ATOM 442 NH1 ARG X 137 -6.430 0.982 6.478 1.00 0.00 N ATOM 443 NH2 ARG X 137 -5.827 -0.099 8.360 1.00 0.00 N ATOM 0 H ARG X 137 -4.114 -3.087 5.112 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.653 -3.857 6.385 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.978 -3.476 3.432 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.577 -3.721 4.106 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -5.834 -1.260 4.537 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -7.192 -1.370 3.435 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.207 -0.360 5.251 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -8.551 -2.044 5.594 1.00 0.00 H new ATOM 0 HE ARG X 137 -7.033 -2.013 7.398 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -6.901 0.991 5.573 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -5.954 1.819 6.814 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -5.824 -0.941 8.936 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -5.354 0.744 8.686 1.00 0.00 H new ATOM 457 N GLU X 138 -6.705 -6.236 5.573 1.00 0.00 N ATOM 458 CA GLU X 138 -6.668 -7.683 5.327 1.00 0.00 C ATOM 459 C GLU X 138 -6.387 -8.139 3.877 1.00 0.00 C ATOM 460 O GLU X 138 -6.929 -7.597 2.911 1.00 0.00 O ATOM 461 CB GLU X 138 -8.026 -8.240 5.759 1.00 0.00 C ATOM 462 CG GLU X 138 -8.243 -9.711 5.464 1.00 0.00 C ATOM 463 CD GLU X 138 -9.596 -10.200 5.960 1.00 0.00 C ATOM 464 OE1 GLU X 138 -10.326 -9.373 6.549 1.00 0.00 O ATOM 465 OE2 GLU X 138 -9.901 -11.386 5.717 1.00 0.00 O ATOM 0 H GLU X 138 -7.540 -5.931 6.073 1.00 0.00 H new ATOM 0 HA GLU X 138 -5.818 -8.063 5.894 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -8.142 -8.080 6.831 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -8.810 -7.667 5.264 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -8.168 -9.880 4.390 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -7.452 -10.295 5.934 1.00 0.00 H new ATOM 472 N VAL X 139 -5.549 -9.163 3.756 1.00 0.00 N ATOM 473 CA VAL X 139 -5.169 -9.771 2.484 1.00 0.00 C ATOM 474 C VAL X 139 -5.875 -11.111 2.209 1.00 0.00 C ATOM 475 O VAL X 139 -5.500 -12.154 2.721 1.00 0.00 O ATOM 476 CB VAL X 139 -3.623 -10.003 2.378 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.903 -8.704 2.279 1.00 0.00 C ATOM 478 CG2 VAL X 139 -3.083 -10.775 3.577 1.00 0.00 C ATOM 0 H VAL X 139 -5.103 -9.605 4.560 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.490 -9.048 1.734 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.453 -10.592 1.477 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.831 -8.887 2.206 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -3.241 -8.168 1.392 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -3.110 -8.105 3.166 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -2.008 -10.915 3.465 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.283 -10.215 4.490 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.572 -11.748 3.634 1.00 0.00 H new ATOM 488 N LEU X 140 -6.919 -11.087 1.393 1.00 0.00 N ATOM 489 CA LEU X 140 -7.623 -12.332 1.064 1.00 0.00 C ATOM 490 C LEU X 140 -6.673 -13.264 0.274 1.00 0.00 C ATOM 491 O LEU X 140 -6.871 -14.474 0.208 1.00 0.00 O ATOM 492 CB LEU X 140 -8.966 -12.060 0.340 1.00 0.00 C ATOM 493 CG LEU X 140 -9.116 -11.397 -1.047 1.00 0.00 C ATOM 494 CD1 LEU X 140 -8.461 -10.027 -1.133 1.00 0.00 C ATOM 495 CD2 LEU X 140 -8.645 -12.285 -2.172 1.00 0.00 C ATOM 0 H LEU X 140 -7.295 -10.247 0.953 1.00 0.00 H new ATOM 0 HA LEU X 140 -7.900 -12.847 1.984 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -9.463 -13.027 0.263 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.556 -11.452 1.026 1.00 0.00 H new ATOM 0 HG LEU X 140 -10.189 -11.247 -1.169 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -8.604 -9.618 -2.133 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -8.915 -9.360 -0.400 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -7.395 -10.120 -0.928 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -8.774 -11.767 -3.123 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -7.591 -12.525 -2.030 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -9.229 -13.205 -2.178 1.00 0.00 H new ATOM 507 N ARG X 141 -5.642 -12.675 -0.328 1.00 0.00 N ATOM 508 CA ARG X 141 -4.640 -13.421 -1.107 1.00 0.00 C ATOM 509 C ARG X 141 -3.457 -13.724 -0.195 1.00 0.00 C ATOM 510 O ARG X 141 -3.298 -13.068 0.817 1.00 0.00 O ATOM 511 CB ARG X 141 -4.092 -12.563 -2.254 1.00 0.00 C ATOM 512 CG ARG X 141 -5.111 -12.105 -3.274 1.00 0.00 C ATOM 513 CD ARG X 141 -4.388 -11.405 -4.404 1.00 0.00 C ATOM 514 NE ARG X 141 -5.281 -10.812 -5.396 1.00 0.00 N ATOM 515 CZ ARG X 141 -5.856 -11.464 -6.387 1.00 0.00 C ATOM 516 NH1 ARG X 141 -5.671 -12.748 -6.549 1.00 0.00 N ATOM 517 NH2 ARG X 141 -6.620 -10.812 -7.214 1.00 0.00 N ATOM 0 H ARG X 141 -5.472 -11.670 -0.293 1.00 0.00 H new ATOM 0 HA ARG X 141 -5.110 -14.322 -1.501 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -3.611 -11.683 -1.827 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -3.318 -13.131 -2.770 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -5.672 -12.958 -3.656 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -5.831 -11.430 -2.811 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -3.752 -10.624 -3.988 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -3.731 -12.119 -4.901 1.00 0.00 H new ATOM 0 HE ARG X 141 -5.475 -9.814 -5.316 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -5.073 -13.263 -5.902 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -6.125 -13.235 -7.322 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -6.767 -9.810 -7.091 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -7.072 -11.303 -7.986 1.00 0.00 H new ATOM 531 N GLN X 142 -2.610 -14.675 -0.561 1.00 0.00 N ATOM 532 CA GLN X 142 -1.419 -14.971 0.232 1.00 0.00 C ATOM 533 C GLN X 142 -0.547 -13.729 0.107 1.00 0.00 C ATOM 534 O GLN X 142 -0.038 -13.436 -0.973 1.00 0.00 O ATOM 535 CB GLN X 142 -0.652 -16.197 -0.275 1.00 0.00 C ATOM 536 CG GLN X 142 -1.411 -17.507 -0.165 1.00 0.00 C ATOM 537 CD GLN X 142 -0.584 -18.684 -0.644 1.00 0.00 C ATOM 538 OE1 GLN X 142 0.169 -19.283 0.116 1.00 0.00 O ATOM 539 NE2 GLN X 142 -0.698 -19.004 -1.904 1.00 0.00 N ATOM 0 H GLN X 142 -2.721 -15.252 -1.395 1.00 0.00 H new ATOM 0 HA GLN X 142 -1.696 -15.206 1.260 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -0.383 -16.035 -1.319 1.00 0.00 H new ATOM 0 HB3 GLN X 142 0.279 -16.284 0.285 1.00 0.00 H new ATOM 0 HG2 GLN X 142 -1.706 -17.669 0.872 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -2.328 -17.445 -0.751 1.00 0.00 H new ATOM 0 HE21 GLN X 142 -1.335 -18.483 -2.507 1.00 0.00 H new ATOM 0 HE22 GLN X 142 -0.150 -19.775 -2.286 1.00 0.00 H new ATOM 548 N ALA X 143 -0.407 -12.985 1.187 1.00 0.00 N ATOM 549 CA ALA X 143 0.392 -11.776 1.173 1.00 0.00 C ATOM 550 C ALA X 143 1.806 -12.041 0.674 1.00 0.00 C ATOM 551 O ALA X 143 2.472 -12.985 1.088 1.00 0.00 O ATOM 552 CB ALA X 143 0.399 -11.170 2.489 1.00 0.00 C ATOM 0 H ALA X 143 -0.837 -13.198 2.087 1.00 0.00 H new ATOM 0 HA ALA X 143 -0.062 -11.075 0.472 1.00 0.00 H new ATOM 0 HB1 ALA X 143 1.002 -10.262 2.468 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.621 -10.921 2.780 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.822 -11.870 3.210 1.00 0.00 H new ATOM 558 N LEU X 144 2.236 -11.209 -0.253 1.00 0.00 N ATOM 559 CA LEU X 144 3.544 -11.323 -0.861 1.00 0.00 C ATOM 560 C LEU X 144 4.563 -10.563 -0.023 1.00 0.00 C ATOM 561 O LEU X 144 4.490 -9.349 0.087 1.00 0.00 O ATOM 562 CB LEU X 144 3.478 -10.746 -2.259 1.00 0.00 C ATOM 563 CG LEU X 144 2.446 -11.307 -3.228 1.00 0.00 C ATOM 564 CD1 LEU X 144 2.627 -10.659 -4.559 1.00 0.00 C ATOM 565 CD2 LEU X 144 2.634 -12.749 -3.392 1.00 0.00 C ATOM 0 H LEU X 144 1.682 -10.429 -0.608 1.00 0.00 H new ATOM 0 HA LEU X 144 3.847 -12.369 -0.912 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.299 -9.675 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU X 144 4.461 -10.867 -2.714 1.00 0.00 H new ATOM 0 HG LEU X 144 1.449 -11.111 -2.832 1.00 0.00 H new ATOM 0 HD11 LEU X 144 1.892 -11.055 -5.259 1.00 0.00 H new ATOM 0 HD12 LEU X 144 2.491 -9.582 -4.461 1.00 0.00 H new ATOM 0 HD13 LEU X 144 3.631 -10.866 -4.931 1.00 0.00 H new ATOM 0 HD21 LEU X 144 1.889 -13.136 -4.087 1.00 0.00 H new ATOM 0 HD22 LEU X 144 3.632 -12.944 -3.784 1.00 0.00 H new ATOM 0 HD23 LEU X 144 2.521 -13.243 -2.427 1.00 0.00 H new ATOM 577 N ARG X 145 5.500 -11.273 0.582 1.00 0.00 N ATOM 578 CA ARG X 145 6.502 -10.651 1.448 1.00 0.00 C ATOM 579 C ARG X 145 7.878 -10.566 0.897 1.00 0.00 C ATOM 580 O ARG X 145 8.522 -11.590 0.670 1.00 0.00 O ATOM 581 CB ARG X 145 6.611 -11.397 2.783 1.00 0.00 C ATOM 582 CG ARG X 145 7.664 -10.741 3.726 1.00 0.00 C ATOM 583 CD ARG X 145 7.702 -11.294 5.154 1.00 0.00 C ATOM 584 NE ARG X 145 6.510 -10.924 5.924 1.00 0.00 N ATOM 585 CZ ARG X 145 6.347 -9.756 6.534 1.00 0.00 C ATOM 586 NH1 ARG X 145 7.273 -8.838 6.487 1.00 0.00 N ATOM 587 NH2 ARG X 145 5.251 -9.504 7.189 1.00 0.00 N ATOM 0 H ARG X 145 5.593 -12.285 0.492 1.00 0.00 H new ATOM 0 HA ARG X 145 6.129 -9.633 1.558 1.00 0.00 H new ATOM 0 HB2 ARG X 145 5.638 -11.407 3.275 1.00 0.00 H new ATOM 0 HB3 ARG X 145 6.885 -12.436 2.598 1.00 0.00 H new ATOM 0 HG2 ARG X 145 8.651 -10.863 3.281 1.00 0.00 H new ATOM 0 HG3 ARG X 145 7.466 -9.670 3.774 1.00 0.00 H new ATOM 0 HD2 ARG X 145 7.787 -12.380 5.119 1.00 0.00 H new ATOM 0 HD3 ARG X 145 8.591 -10.921 5.663 1.00 0.00 H new ATOM 0 HE ARG X 145 5.757 -11.608 5.996 1.00 0.00 H new ATOM 0 HH11 ARG X 145 8.138 -9.012 5.976 1.00 0.00 H new ATOM 0 HH12 ARG X 145 7.131 -7.946 6.961 1.00 0.00 H new ATOM 0 HH21 ARG X 145 4.512 -10.205 7.236 1.00 0.00 H new ATOM 0 HH22 ARG X 145 5.131 -8.605 7.656 1.00 0.00 H new ATOM 601 N CYS X 146 8.370 -9.363 0.687 1.00 0.00 N ATOM 602 CA CYS X 146 9.736 -9.253 0.223 1.00 0.00 C ATOM 603 C CYS X 146 10.599 -9.472 1.477 1.00 0.00 C ATOM 604 O CYS X 146 10.917 -8.543 2.217 1.00 0.00 O ATOM 605 CB CYS X 146 10.011 -7.931 -0.451 1.00 0.00 C ATOM 606 SG CYS X 146 11.746 -7.781 -0.957 1.00 0.00 S ATOM 0 H CYS X 146 7.871 -8.484 0.823 1.00 0.00 H new ATOM 0 HA CYS X 146 9.961 -9.989 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.367 -7.828 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.759 -7.117 0.229 1.00 0.00 H new ATOM 0 HG CYS X 146 12.221 -6.643 -0.545 1.00 0.00 H new ATOM 611 N ALA X 147 10.930 -10.732 1.714 1.00 0.00 N ATOM 612 CA ALA X 147 11.715 -11.149 2.869 1.00 0.00 C ATOM 613 C ALA X 147 13.088 -10.490 2.879 1.00 0.00 C ATOM 614 O ALA X 147 13.765 -10.469 3.895 1.00 0.00 O ATOM 615 CB ALA X 147 11.861 -12.664 2.867 1.00 0.00 C ATOM 0 H ALA X 147 10.659 -11.503 1.104 1.00 0.00 H new ATOM 0 HA ALA X 147 11.190 -10.832 3.770 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.448 -12.974 3.731 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.874 -13.125 2.915 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.365 -12.980 1.954 1.00 0.00 H new ATOM 621 N ASN X 148 13.492 -9.969 1.731 1.00 0.00 N ATOM 622 CA ASN X 148 14.779 -9.298 1.613 1.00 0.00 C ATOM 623 C ASN X 148 14.949 -8.033 2.394 1.00 0.00 C ATOM 624 O ASN X 148 16.077 -7.570 2.539 1.00 0.00 O ATOM 625 CB ASN X 148 15.115 -8.963 0.154 1.00 0.00 C ATOM 626 CG ASN X 148 15.311 -10.166 -0.705 1.00 0.00 C ATOM 627 OD1 ASN X 148 15.424 -11.288 -0.227 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.351 -9.948 -1.992 1.00 0.00 N ATOM 0 H ASN X 148 12.949 -9.997 0.868 1.00 0.00 H new ATOM 0 HA ASN X 148 15.456 -10.038 2.040 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.313 -8.355 -0.264 1.00 0.00 H new ATOM 0 HB3 ASN X 148 16.021 -8.357 0.128 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.480 -10.727 -2.637 1.00 0.00 H new ATOM 0 HD22 ASN X 148 15.253 -8.999 -2.352 1.00 0.00 H new ATOM 635 N CYS X 149 13.868 -7.452 2.876 1.00 0.00 N ATOM 636 CA CYS X 149 13.998 -6.206 3.557 1.00 0.00 C ATOM 637 C CYS X 149 12.803 -5.755 4.379 1.00 0.00 C ATOM 638 O CYS X 149 12.874 -5.452 5.569 1.00 0.00 O ATOM 639 CB CYS X 149 14.207 -5.207 2.409 1.00 0.00 C ATOM 640 SG CYS X 149 12.993 -5.399 1.065 1.00 0.00 S ATOM 0 H CYS X 149 12.919 -7.820 2.806 1.00 0.00 H new ATOM 0 HA CYS X 149 14.797 -6.285 4.294 1.00 0.00 H new ATOM 0 HB2 CYS X 149 14.147 -4.192 2.803 1.00 0.00 H new ATOM 0 HB3 CYS X 149 15.211 -5.333 2.004 1.00 0.00 H new ATOM 0 HG CYS X 149 12.446 -6.576 1.139 1.00 0.00 H new ATOM 645 N LYS X 150 11.721 -5.634 3.649 1.00 0.00 N ATOM 646 CA LYS X 150 10.494 -5.053 4.160 1.00 0.00 C ATOM 647 C LYS X 150 9.254 -5.859 4.592 1.00 0.00 C ATOM 648 O LYS X 150 9.266 -6.601 5.568 1.00 0.00 O ATOM 649 CB LYS X 150 10.118 -3.967 3.149 1.00 0.00 C ATOM 650 CG LYS X 150 11.234 -2.936 3.003 1.00 0.00 C ATOM 651 CD LYS X 150 10.852 -1.879 2.045 1.00 0.00 C ATOM 652 CE LYS X 150 12.010 -0.897 1.815 1.00 0.00 C ATOM 653 NZ LYS X 150 12.497 -0.225 3.071 1.00 0.00 N ATOM 0 H LYS X 150 11.662 -5.937 2.677 1.00 0.00 H new ATOM 0 HA LYS X 150 10.776 -4.758 5.170 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.913 -4.424 2.181 1.00 0.00 H new ATOM 0 HB3 LYS X 150 9.201 -3.471 3.468 1.00 0.00 H new ATOM 0 HG2 LYS X 150 11.453 -2.491 3.974 1.00 0.00 H new ATOM 0 HG3 LYS X 150 12.146 -3.427 2.664 1.00 0.00 H new ATOM 0 HD2 LYS X 150 10.561 -2.331 1.097 1.00 0.00 H new ATOM 0 HD3 LYS X 150 9.983 -1.340 2.421 1.00 0.00 H new ATOM 0 HE2 LYS X 150 12.841 -1.432 1.355 1.00 0.00 H new ATOM 0 HE3 LYS X 150 11.691 -0.133 1.106 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 12.958 0.675 2.827 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 11.691 -0.041 3.701 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 13.180 -0.844 3.553 1.00 0.00 H new ATOM 667 N PHE X 151 8.159 -5.613 3.888 1.00 0.00 N ATOM 668 CA PHE X 151 6.835 -6.167 4.204 1.00 0.00 C ATOM 669 C PHE X 151 6.100 -7.178 3.326 1.00 0.00 C ATOM 670 O PHE X 151 6.538 -7.526 2.234 1.00 0.00 O ATOM 671 CB PHE X 151 5.913 -4.951 4.298 1.00 0.00 C ATOM 672 CG PHE X 151 6.012 -4.004 3.135 1.00 0.00 C ATOM 673 CD1 PHE X 151 5.434 -4.310 1.914 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.668 -2.792 3.275 1.00 0.00 C ATOM 675 CE1 PHE X 151 5.519 -3.426 0.860 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.754 -1.914 2.222 1.00 0.00 C ATOM 677 CZ PHE X 151 6.178 -2.228 1.020 1.00 0.00 C ATOM 0 H PHE X 151 8.158 -5.012 3.064 1.00 0.00 H new ATOM 0 HA PHE X 151 7.055 -6.780 5.078 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.883 -5.297 4.382 1.00 0.00 H new ATOM 0 HB3 PHE X 151 6.142 -4.407 5.214 1.00 0.00 H new ATOM 0 HD1 PHE X 151 4.913 -5.248 1.787 1.00 0.00 H new ATOM 0 HD2 PHE X 151 7.117 -2.534 4.223 1.00 0.00 H new ATOM 0 HE1 PHE X 151 5.069 -3.673 -0.090 1.00 0.00 H new ATOM 0 HE2 PHE X 151 7.276 -0.976 2.342 1.00 0.00 H new ATOM 0 HZ PHE X 151 6.241 -1.534 0.195 1.00 0.00 H new ATOM 687 N THR X 152 4.938 -7.601 3.840 1.00 0.00 N ATOM 688 CA THR X 152 4.034 -8.553 3.174 1.00 0.00 C ATOM 689 C THR X 152 2.775 -7.813 2.686 1.00 0.00 C ATOM 690 O THR X 152 1.919 -7.421 3.457 1.00 0.00 O ATOM 691 CB THR X 152 3.731 -9.786 4.087 1.00 0.00 C ATOM 692 OG1 THR X 152 3.274 -10.863 3.283 1.00 0.00 O ATOM 693 CG2 THR X 152 2.700 -9.541 5.178 1.00 0.00 C ATOM 0 H THR X 152 4.592 -7.287 4.747 1.00 0.00 H new ATOM 0 HA THR X 152 4.521 -8.969 2.292 1.00 0.00 H new ATOM 0 HB THR X 152 4.671 -10.009 4.592 1.00 0.00 H new ATOM 0 HG1 THR X 152 3.328 -10.611 2.337 1.00 0.00 H new ATOM 0 HG21 THR X 152 2.559 -10.454 5.757 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.048 -8.745 5.836 1.00 0.00 H new ATOM 0 HG23 THR X 152 1.753 -9.249 4.725 1.00 0.00 H new ATOM 701 N CYS X 153 2.709 -7.549 1.394 1.00 0.00 N ATOM 702 CA CYS X 153 1.601 -6.792 0.826 1.00 0.00 C ATOM 703 C CYS X 153 0.604 -7.580 -0.034 1.00 0.00 C ATOM 704 O CYS X 153 0.867 -8.720 -0.404 1.00 0.00 O ATOM 705 CB CYS X 153 2.236 -5.752 -0.087 1.00 0.00 C ATOM 706 SG CYS X 153 3.096 -6.499 -1.490 1.00 0.00 S ATOM 0 H CYS X 153 3.409 -7.847 0.715 1.00 0.00 H new ATOM 0 HA CYS X 153 1.024 -6.409 1.668 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.464 -5.076 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS X 153 2.939 -5.149 0.488 1.00 0.00 H new ATOM 0 HG CYS X 153 4.380 -6.419 -1.304 1.00 0.00 H new ATOM 712 N HIS X 154 -0.522 -6.962 -0.394 1.00 0.00 N ATOM 713 CA HIS X 154 -1.487 -7.626 -1.298 1.00 0.00 C ATOM 714 C HIS X 154 -0.742 -7.836 -2.619 1.00 0.00 C ATOM 715 O HIS X 154 0.209 -7.107 -2.932 1.00 0.00 O ATOM 716 CB HIS X 154 -2.744 -6.794 -1.676 1.00 0.00 C ATOM 717 CG HIS X 154 -3.651 -6.435 -0.538 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.430 -5.356 0.323 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.823 -7.035 -0.140 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.470 -5.377 1.213 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.303 -6.367 0.942 1.00 0.00 N ATOM 0 H HIS X 154 -0.792 -6.027 -0.088 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.834 -8.518 -0.777 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.416 -5.874 -2.160 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.320 -7.354 -2.413 1.00 0.00 H new ATOM 0 HD1 HIS X 154 -2.656 -4.692 0.294 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.284 -7.892 -0.608 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.593 -4.678 2.027 1.00 0.00 H new ATOM 0 HE2 HIS X 154 -6.156 -6.590 1.455 1.00 0.00 H new ATOM 729 N SER X 155 -1.189 -8.792 -3.418 1.00 0.00 N ATOM 730 CA SER X 155 -0.558 -9.033 -4.710 1.00 0.00 C ATOM 731 C SER X 155 -0.612 -7.726 -5.486 1.00 0.00 C ATOM 732 O SER X 155 0.386 -7.250 -5.999 1.00 0.00 O ATOM 733 CB SER X 155 -1.277 -10.135 -5.475 1.00 0.00 C ATOM 734 OG SER X 155 -1.253 -11.342 -4.727 1.00 0.00 O ATOM 0 H SER X 155 -1.974 -9.406 -3.201 1.00 0.00 H new ATOM 0 HA SER X 155 0.472 -9.362 -4.571 1.00 0.00 H new ATOM 0 HB2 SER X 155 -2.308 -9.840 -5.671 1.00 0.00 H new ATOM 0 HB3 SER X 155 -0.800 -10.288 -6.443 1.00 0.00 H new ATOM 0 HG SER X 155 -1.574 -12.080 -5.286 1.00 0.00 H new ATOM 740 N GLU X 156 -1.793 -7.144 -5.541 1.00 0.00 N ATOM 741 CA GLU X 156 -2.013 -5.878 -6.222 1.00 0.00 C ATOM 742 C GLU X 156 -1.060 -4.794 -5.698 1.00 0.00 C ATOM 743 O GLU X 156 -0.550 -3.975 -6.465 1.00 0.00 O ATOM 744 CB GLU X 156 -3.459 -5.420 -5.972 1.00 0.00 C ATOM 745 CG GLU X 156 -4.546 -6.274 -6.659 1.00 0.00 C ATOM 746 CD GLU X 156 -4.946 -7.556 -5.897 1.00 0.00 C ATOM 747 OE1 GLU X 156 -4.303 -7.912 -4.877 1.00 0.00 O ATOM 748 OE2 GLU X 156 -5.894 -8.215 -6.381 1.00 0.00 O ATOM 0 H GLU X 156 -2.633 -7.535 -5.114 1.00 0.00 H new ATOM 0 HA GLU X 156 -1.828 -6.024 -7.286 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -3.643 -5.421 -4.898 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -3.561 -4.389 -6.311 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -5.435 -5.660 -6.798 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -4.193 -6.554 -7.652 1.00 0.00 H new ATOM 755 N CYS X 157 -0.816 -4.804 -4.393 1.00 0.00 N ATOM 756 CA CYS X 157 0.054 -3.832 -3.763 1.00 0.00 C ATOM 757 C CYS X 157 1.529 -3.906 -4.174 1.00 0.00 C ATOM 758 O CYS X 157 2.200 -2.877 -4.181 1.00 0.00 O ATOM 759 CB CYS X 157 -0.085 -3.928 -2.240 1.00 0.00 C ATOM 760 SG CYS X 157 -1.692 -3.438 -1.652 1.00 0.00 S ATOM 0 H CYS X 157 -1.216 -5.485 -3.748 1.00 0.00 H new ATOM 0 HA CYS X 157 -0.283 -2.860 -4.125 1.00 0.00 H new ATOM 0 HB2 CYS X 157 0.112 -4.953 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS X 157 0.673 -3.300 -1.772 1.00 0.00 H new ATOM 0 HG CYS X 157 -1.565 -2.791 -0.532 1.00 0.00 H new ATOM 765 N ARG X 158 2.076 -5.083 -4.483 1.00 0.00 N ATOM 766 CA ARG X 158 3.517 -5.094 -4.849 1.00 0.00 C ATOM 767 C ARG X 158 3.801 -4.236 -6.072 1.00 0.00 C ATOM 768 O ARG X 158 4.894 -3.706 -6.216 1.00 0.00 O ATOM 769 CB ARG X 158 4.155 -6.473 -5.092 1.00 0.00 C ATOM 770 CG ARG X 158 3.657 -7.275 -6.287 1.00 0.00 C ATOM 771 CD ARG X 158 4.519 -8.511 -6.481 1.00 0.00 C ATOM 772 NE ARG X 158 5.873 -8.152 -6.909 1.00 0.00 N ATOM 773 CZ ARG X 158 6.866 -9.015 -7.032 1.00 0.00 C ATOM 774 NH1 ARG X 158 6.676 -10.277 -6.768 1.00 0.00 N ATOM 775 NH2 ARG X 158 8.044 -8.606 -7.409 1.00 0.00 N ATOM 0 H ARG X 158 1.598 -5.984 -4.493 1.00 0.00 H new ATOM 0 HA ARG X 158 3.979 -4.686 -3.950 1.00 0.00 H new ATOM 0 HB2 ARG X 158 5.230 -6.332 -5.206 1.00 0.00 H new ATOM 0 HB3 ARG X 158 4.006 -7.076 -4.196 1.00 0.00 H new ATOM 0 HG2 ARG X 158 2.618 -7.567 -6.132 1.00 0.00 H new ATOM 0 HG3 ARG X 158 3.684 -6.658 -7.185 1.00 0.00 H new ATOM 0 HD2 ARG X 158 4.567 -9.074 -5.549 1.00 0.00 H new ATOM 0 HD3 ARG X 158 4.061 -9.164 -7.224 1.00 0.00 H new ATOM 0 HE ARG X 158 6.061 -7.173 -7.126 1.00 0.00 H new ATOM 0 HH11 ARG X 158 5.758 -10.602 -6.465 1.00 0.00 H new ATOM 0 HH12 ARG X 158 7.445 -10.940 -6.864 1.00 0.00 H new ATOM 0 HH21 ARG X 158 8.201 -7.618 -7.610 1.00 0.00 H new ATOM 0 HH22 ARG X 158 8.810 -9.273 -7.503 1.00 0.00 H new ATOM 789 N SER X 159 2.825 -4.099 -6.957 1.00 0.00 N ATOM 790 CA SER X 159 3.013 -3.311 -8.175 1.00 0.00 C ATOM 791 C SER X 159 3.057 -1.814 -7.898 1.00 0.00 C ATOM 792 O SER X 159 3.381 -1.021 -8.778 1.00 0.00 O ATOM 793 CB SER X 159 1.863 -3.590 -9.136 1.00 0.00 C ATOM 794 OG SER X 159 1.925 -4.930 -9.602 1.00 0.00 O ATOM 0 H SER X 159 1.900 -4.518 -6.860 1.00 0.00 H new ATOM 0 HA SER X 159 3.971 -3.604 -8.606 1.00 0.00 H new ATOM 0 HB2 SER X 159 0.911 -3.416 -8.635 1.00 0.00 H new ATOM 0 HB3 SER X 159 1.910 -2.902 -9.980 1.00 0.00 H new ATOM 0 HG SER X 159 1.180 -5.097 -10.217 1.00 0.00 H new ATOM 800 N LEU X 160 2.755 -1.430 -6.670 1.00 0.00 N ATOM 801 CA LEU X 160 2.772 -0.033 -6.278 1.00 0.00 C ATOM 802 C LEU X 160 4.103 0.324 -5.624 1.00 0.00 C ATOM 803 O LEU X 160 4.329 1.465 -5.255 1.00 0.00 O ATOM 804 CB LEU X 160 1.652 0.218 -5.260 1.00 0.00 C ATOM 805 CG LEU X 160 0.261 -0.276 -5.673 1.00 0.00 C ATOM 806 CD1 LEU X 160 -0.734 0.139 -4.630 1.00 0.00 C ATOM 807 CD2 LEU X 160 -0.142 0.262 -7.019 1.00 0.00 C ATOM 0 H LEU X 160 2.493 -2.073 -5.922 1.00 0.00 H new ATOM 0 HA LEU X 160 2.630 0.579 -7.169 1.00 0.00 H new ATOM 0 HB2 LEU X 160 1.925 -0.262 -4.320 1.00 0.00 H new ATOM 0 HB3 LEU X 160 1.595 1.289 -5.066 1.00 0.00 H new ATOM 0 HG LEU X 160 0.288 -1.363 -5.753 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -1.727 -0.208 -4.916 1.00 0.00 H new ATOM 0 HD12 LEU X 160 -0.459 -0.298 -3.670 1.00 0.00 H new ATOM 0 HD13 LEU X 160 -0.740 1.226 -4.545 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -1.133 -0.110 -7.278 1.00 0.00 H new ATOM 0 HD22 LEU X 160 -0.161 1.351 -6.985 1.00 0.00 H new ATOM 0 HD23 LEU X 160 0.576 -0.065 -7.771 1.00 0.00 H new ATOM 819 N ILE X 161 4.987 -0.659 -5.482 1.00 0.00 N ATOM 820 CA ILE X 161 6.281 -0.414 -4.845 1.00 0.00 C ATOM 821 C ILE X 161 7.438 -0.606 -5.823 1.00 0.00 C ATOM 822 O ILE X 161 7.851 -1.720 -6.114 1.00 0.00 O ATOM 823 CB ILE X 161 6.490 -1.386 -3.650 1.00 0.00 C ATOM 824 CG1 ILE X 161 5.321 -1.280 -2.645 1.00 0.00 C ATOM 825 CG2 ILE X 161 7.819 -1.081 -2.937 1.00 0.00 C ATOM 826 CD1 ILE X 161 5.183 0.066 -1.924 1.00 0.00 C ATOM 0 H ILE X 161 4.837 -1.619 -5.793 1.00 0.00 H new ATOM 0 HA ILE X 161 6.272 0.620 -4.499 1.00 0.00 H new ATOM 0 HB ILE X 161 6.521 -2.402 -4.043 1.00 0.00 H new ATOM 0 HG12 ILE X 161 4.391 -1.484 -3.175 1.00 0.00 H new ATOM 0 HG13 ILE X 161 5.439 -2.062 -1.895 1.00 0.00 H new ATOM 0 HG21 ILE X 161 7.951 -1.770 -2.103 1.00 0.00 H new ATOM 0 HG22 ILE X 161 8.644 -1.199 -3.639 1.00 0.00 H new ATOM 0 HG23 ILE X 161 7.805 -0.057 -2.563 1.00 0.00 H new ATOM 0 HD11 ILE X 161 4.332 0.029 -1.244 1.00 0.00 H new ATOM 0 HD12 ILE X 161 6.092 0.270 -1.357 1.00 0.00 H new ATOM 0 HD13 ILE X 161 5.027 0.857 -2.657 1.00 0.00 H new ATOM 838 N GLN X 162 7.955 0.504 -6.332 1.00 0.00 N ATOM 839 CA GLN X 162 9.079 0.471 -7.271 1.00 0.00 C ATOM 840 C GLN X 162 10.400 0.325 -6.507 1.00 0.00 C ATOM 841 O GLN X 162 11.364 -0.251 -6.994 1.00 0.00 O ATOM 842 CB GLN X 162 9.115 1.753 -8.115 1.00 0.00 C ATOM 843 CG GLN X 162 7.896 1.947 -9.032 1.00 0.00 C ATOM 844 CD GLN X 162 6.628 2.261 -8.259 1.00 0.00 C ATOM 845 OE1 GLN X 162 6.607 3.167 -7.443 1.00 0.00 O ATOM 846 NE2 GLN X 162 5.583 1.512 -8.500 1.00 0.00 N ATOM 0 H GLN X 162 7.617 1.441 -6.113 1.00 0.00 H new ATOM 0 HA GLN X 162 8.947 -0.385 -7.933 1.00 0.00 H new ATOM 0 HB2 GLN X 162 9.191 2.611 -7.447 1.00 0.00 H new ATOM 0 HB3 GLN X 162 10.017 1.745 -8.727 1.00 0.00 H new ATOM 0 HG2 GLN X 162 8.099 2.756 -9.734 1.00 0.00 H new ATOM 0 HG3 GLN X 162 7.743 1.044 -9.623 1.00 0.00 H new ATOM 0 HE21 GLN X 162 5.640 0.763 -9.191 1.00 0.00 H new ATOM 0 HE22 GLN X 162 4.711 1.677 -7.997 1.00 0.00 H new ATOM 855 N LEU X 163 10.413 0.904 -5.314 1.00 0.00 N ATOM 856 CA LEU X 163 11.575 0.910 -4.415 1.00 0.00 C ATOM 857 C LEU X 163 12.198 -0.472 -4.177 1.00 0.00 C ATOM 858 O LEU X 163 11.506 -1.408 -3.824 1.00 0.00 O ATOM 859 CB LEU X 163 11.131 1.501 -3.069 1.00 0.00 C ATOM 860 CG LEU X 163 12.172 1.602 -1.948 1.00 0.00 C ATOM 861 CD1 LEU X 163 13.303 2.526 -2.340 1.00 0.00 C ATOM 862 CD2 LEU X 163 11.501 2.136 -0.703 1.00 0.00 C ATOM 0 H LEU X 163 9.605 1.394 -4.930 1.00 0.00 H new ATOM 0 HA LEU X 163 12.349 1.507 -4.897 1.00 0.00 H new ATOM 0 HB2 LEU X 163 10.743 2.503 -3.256 1.00 0.00 H new ATOM 0 HB3 LEU X 163 10.299 0.901 -2.699 1.00 0.00 H new ATOM 0 HG LEU X 163 12.586 0.611 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU X 163 14.027 2.580 -1.527 1.00 0.00 H new ATOM 0 HD12 LEU X 163 13.791 2.144 -3.236 1.00 0.00 H new ATOM 0 HD13 LEU X 163 12.907 3.522 -2.539 1.00 0.00 H new ATOM 0 HD21 LEU X 163 12.233 2.212 0.101 1.00 0.00 H new ATOM 0 HD22 LEU X 163 11.085 3.122 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU X 163 10.701 1.460 -0.402 1.00 0.00 H new ATOM 874 N ASP X 164 13.506 -0.569 -4.370 1.00 0.00 N ATOM 875 CA ASP X 164 14.278 -1.802 -4.154 1.00 0.00 C ATOM 876 C ASP X 164 14.314 -2.282 -2.679 1.00 0.00 C ATOM 877 O ASP X 164 13.696 -1.675 -1.798 1.00 0.00 O ATOM 878 CB ASP X 164 15.706 -1.645 -4.728 1.00 0.00 C ATOM 879 CG ASP X 164 16.535 -0.554 -4.022 1.00 0.00 C ATOM 880 OD1 ASP X 164 15.956 0.502 -3.673 1.00 0.00 O ATOM 881 OD2 ASP X 164 17.768 -0.636 -4.160 1.00 0.00 O ATOM 0 H ASP X 164 14.077 0.215 -4.686 1.00 0.00 H new ATOM 0 HA ASP X 164 13.752 -2.589 -4.694 1.00 0.00 H new ATOM 0 HB2 ASP X 164 16.229 -2.598 -4.646 1.00 0.00 H new ATOM 0 HB3 ASP X 164 15.638 -1.409 -5.790 1.00 0.00 H new ATOM 886 N CYS X 165 15.005 -3.389 -2.404 1.00 0.00 N ATOM 887 CA CYS X 165 15.083 -3.911 -1.044 1.00 0.00 C ATOM 888 C CYS X 165 15.968 -2.999 -0.155 1.00 0.00 C ATOM 889 O CYS X 165 17.195 -3.052 -0.213 1.00 0.00 O ATOM 890 CB CYS X 165 15.663 -5.333 -1.098 1.00 0.00 C ATOM 891 SG CYS X 165 14.846 -6.472 -2.201 1.00 0.00 S ATOM 0 H CYS X 165 15.513 -3.935 -3.099 1.00 0.00 H new ATOM 0 HA CYS X 165 14.086 -3.934 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.711 -5.265 -1.389 1.00 0.00 H new ATOM 0 HB3 CYS X 165 15.638 -5.752 -0.092 1.00 0.00 H new ATOM 0 HG CYS X 165 13.762 -6.918 -1.639 1.00 0.00 H new ATOM 896 N ARG X 166 15.316 -2.152 0.630 1.00 0.00 N ATOM 897 CA ARG X 166 16.005 -1.149 1.462 1.00 0.00 C ATOM 898 C ARG X 166 15.552 -1.162 2.920 1.00 0.00 C ATOM 899 O ARG X 166 14.668 -2.005 3.145 1.00 0.00 O ATOM 900 CB ARG X 166 15.705 0.231 0.851 1.00 0.00 C ATOM 901 CG ARG X 166 16.132 0.311 -0.618 1.00 0.00 C ATOM 902 CD ARG X 166 17.642 0.287 -0.818 1.00 0.00 C ATOM 903 NE ARG X 166 18.264 1.555 -0.469 1.00 0.00 N ATOM 904 CZ ARG X 166 18.373 2.559 -1.320 1.00 0.00 C ATOM 905 NH1 ARG X 166 17.919 2.447 -2.540 1.00 0.00 N ATOM 906 NH2 ARG X 166 18.938 3.675 -0.946 1.00 0.00 N ATOM 907 OXT ARG X 166 15.618 -0.055 3.487 1.00 0.00 O ATOM 0 H ARG X 166 14.300 -2.133 0.715 1.00 0.00 H new ATOM 0 HA ARG X 166 17.070 -1.380 1.469 1.00 0.00 H new ATOM 0 HB2 ARG X 166 14.638 0.439 0.931 1.00 0.00 H new ATOM 0 HB3 ARG X 166 16.223 1.001 1.422 1.00 0.00 H new ATOM 0 HG2 ARG X 166 15.689 -0.523 -1.162 1.00 0.00 H new ATOM 0 HG3 ARG X 166 15.731 1.226 -1.055 1.00 0.00 H new ATOM 0 HD2 ARG X 166 18.075 -0.507 -0.210 1.00 0.00 H new ATOM 0 HD3 ARG X 166 17.865 0.049 -1.858 1.00 0.00 H new ATOM 0 HE ARG X 166 18.632 1.674 0.475 1.00 0.00 H new ATOM 0 HH11 ARG X 166 17.476 1.579 -2.842 1.00 0.00 H new ATOM 0 HH12 ARG X 166 18.007 3.227 -3.191 1.00 0.00 H new ATOM 0 HH21 ARG X 166 19.296 3.772 0.004 1.00 0.00 H new ATOM 0 HH22 ARG X 166 19.022 4.450 -1.604 1.00 0.00 H new