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 -140:sc= 0.816 USER MOD Set 1.2: X 135 CYS SG : rot -166:sc= 2.2 USER MOD Set 1.3: X 154 HIS : +bothHN:sc= -2.15 K(o=0.75,f=-11!) USER MOD Set 1.4: X 157 CYS SG : rot -138:sc= -0.114 USER MOD Set 2.1: X 118 HIS : no HD1:sc= -1.82 K(o=-6.7,f=-20!) USER MOD Set 2.2: X 146 CYS SG : rot 167:sc= -0.518! USER MOD Set 2.3: X 148 ASN : amide:sc= -0.927 K(o=-6.7,f=-8.7) USER MOD Set 2.4: X 149 CYS SG : rot -21:sc= -2.75! USER MOD Set 2.5: X 165 CYS SG : rot 6:sc= -0.653 USER MOD Single : X 142 GLN : amide:sc= 0.885 K(o=0.89,f=-5.6!) USER MOD Single : X 150 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0364) USER MOD Single : X 152 THR OG1 : rot -160:sc= -0.0683 USER MOD Single : X 153 CYS SG : rot 76:sc= 0.139 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 12.060 -7.345 -5.829 1.00 0.00 N ATOM 153 CA HIS X 118 12.109 -7.997 -4.517 1.00 0.00 C ATOM 154 C HIS X 118 11.748 -9.456 -4.654 1.00 0.00 C ATOM 155 O HIS X 118 11.110 -9.844 -5.628 1.00 0.00 O ATOM 156 CB HIS X 118 11.063 -7.393 -3.599 1.00 0.00 C ATOM 157 CG HIS X 118 11.172 -5.912 -3.441 1.00 0.00 C ATOM 158 ND1 HIS X 118 12.022 -5.297 -2.526 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.515 -4.920 -4.111 1.00 0.00 C ATOM 160 CE1 HIS X 118 11.848 -3.966 -2.706 1.00 0.00 C ATOM 161 NE2 HIS X 118 10.960 -3.727 -3.651 1.00 0.00 N ATOM 0 HA HIS X 118 13.115 -7.867 -4.119 1.00 0.00 H new ATOM 0 HB2 HIS X 118 10.073 -7.634 -3.986 1.00 0.00 H new ATOM 0 HB3 HIS X 118 11.144 -7.859 -2.617 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.768 -5.063 -4.877 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.368 -3.201 -2.149 1.00 0.00 H new ATOM 0 HE2 HIS X 118 10.662 -2.808 -3.977 1.00 0.00 H new ATOM 169 N ARG X 119 12.135 -10.273 -3.678 1.00 0.00 N ATOM 170 CA ARG X 119 11.788 -11.695 -3.728 1.00 0.00 C ATOM 171 C ARG X 119 10.274 -11.894 -3.644 1.00 0.00 C ATOM 172 O ARG X 119 9.748 -12.778 -4.287 1.00 0.00 O ATOM 173 CB ARG X 119 12.561 -12.531 -2.689 1.00 0.00 C ATOM 174 CG ARG X 119 12.288 -12.234 -1.207 1.00 0.00 C ATOM 175 CD ARG X 119 13.212 -13.070 -0.333 1.00 0.00 C ATOM 176 NE ARG X 119 12.966 -14.506 -0.432 1.00 0.00 N ATOM 177 CZ ARG X 119 13.658 -15.415 0.231 1.00 0.00 C ATOM 178 NH1 ARG X 119 14.616 -15.049 1.038 1.00 0.00 N ATOM 179 NH2 ARG X 119 13.391 -16.685 0.085 1.00 0.00 N ATOM 0 H ARG X 119 12.675 -9.988 -2.861 1.00 0.00 H new ATOM 0 HA ARG X 119 12.108 -12.075 -4.698 1.00 0.00 H new ATOM 0 HB2 ARG X 119 12.340 -13.583 -2.869 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.627 -12.394 -2.870 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.442 -11.174 -1.005 1.00 0.00 H new ATOM 0 HG3 ARG X 119 11.248 -12.456 -0.968 1.00 0.00 H new ATOM 0 HD2 ARG X 119 14.246 -12.866 -0.612 1.00 0.00 H new ATOM 0 HD3 ARG X 119 13.095 -12.760 0.706 1.00 0.00 H new ATOM 0 HE ARG X 119 12.218 -14.825 -1.048 1.00 0.00 H new ATOM 0 HH11 ARG X 119 14.832 -14.059 1.158 1.00 0.00 H new ATOM 0 HH12 ARG X 119 15.149 -15.753 1.549 1.00 0.00 H new ATOM 0 HH21 ARG X 119 12.644 -16.980 -0.544 1.00 0.00 H new ATOM 0 HH22 ARG X 119 13.929 -17.382 0.600 1.00 0.00 H new ATOM 193 N PHE X 120 9.595 -11.093 -2.821 1.00 0.00 N ATOM 194 CA PHE X 120 8.134 -11.175 -2.669 1.00 0.00 C ATOM 195 C PHE X 120 7.663 -12.586 -2.357 1.00 0.00 C ATOM 196 O PHE X 120 6.881 -13.169 -3.094 1.00 0.00 O ATOM 197 CB PHE X 120 7.383 -10.672 -3.904 1.00 0.00 C ATOM 198 CG PHE X 120 7.469 -9.189 -4.131 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.949 -8.299 -3.199 1.00 0.00 C ATOM 200 CD2 PHE X 120 8.010 -8.682 -5.299 1.00 0.00 C ATOM 201 CE1 PHE X 120 6.982 -6.939 -3.425 1.00 0.00 C ATOM 202 CE2 PHE X 120 8.041 -7.318 -5.525 1.00 0.00 C ATOM 203 CZ PHE X 120 7.525 -6.449 -4.590 1.00 0.00 C ATOM 0 H PHE X 120 10.033 -10.375 -2.245 1.00 0.00 H new ATOM 0 HA PHE X 120 7.904 -10.524 -1.825 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.774 -11.184 -4.783 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.333 -10.952 -3.813 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.513 -8.677 -2.286 1.00 0.00 H new ATOM 0 HD2 PHE X 120 8.411 -9.357 -6.040 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.582 -6.259 -2.688 1.00 0.00 H new ATOM 0 HE2 PHE X 120 8.471 -6.933 -6.438 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.547 -5.384 -4.771 1.00 0.00 H new ATOM 213 N VAL X 121 8.146 -13.159 -1.281 1.00 0.00 N ATOM 214 CA VAL X 121 7.718 -14.536 -0.957 1.00 0.00 C ATOM 215 C VAL X 121 6.269 -14.655 -0.474 1.00 0.00 C ATOM 216 O VAL X 121 5.947 -14.363 0.669 1.00 0.00 O ATOM 217 CB VAL X 121 8.689 -15.325 -0.036 1.00 0.00 C ATOM 218 CG1 VAL X 121 9.893 -15.748 -0.838 1.00 0.00 C ATOM 219 CG2 VAL X 121 9.165 -14.514 1.148 1.00 0.00 C ATOM 0 H VAL X 121 8.806 -12.734 -0.630 1.00 0.00 H new ATOM 0 HA VAL X 121 7.762 -15.025 -1.930 1.00 0.00 H new ATOM 0 HB VAL X 121 8.139 -16.184 0.349 1.00 0.00 H new ATOM 0 HG11 VAL X 121 10.580 -16.303 -0.198 1.00 0.00 H new ATOM 0 HG12 VAL X 121 9.575 -16.383 -1.665 1.00 0.00 H new ATOM 0 HG13 VAL X 121 10.397 -14.865 -1.231 1.00 0.00 H new ATOM 0 HG21 VAL X 121 9.840 -15.118 1.755 1.00 0.00 H new ATOM 0 HG22 VAL X 121 9.690 -13.627 0.794 1.00 0.00 H new ATOM 0 HG23 VAL X 121 8.308 -14.212 1.750 1.00 0.00 H new ATOM 229 N GLU X 122 5.398 -15.066 -1.388 1.00 0.00 N ATOM 230 CA GLU X 122 3.971 -15.229 -1.118 1.00 0.00 C ATOM 231 C GLU X 122 3.631 -16.081 0.117 1.00 0.00 C ATOM 232 O GLU X 122 4.135 -17.187 0.326 1.00 0.00 O ATOM 233 CB GLU X 122 3.277 -15.817 -2.363 1.00 0.00 C ATOM 234 CG GLU X 122 3.780 -17.195 -2.812 1.00 0.00 C ATOM 235 CD GLU X 122 3.028 -17.720 -4.032 1.00 0.00 C ATOM 236 OE1 GLU X 122 2.045 -17.064 -4.437 1.00 0.00 O ATOM 237 OE2 GLU X 122 3.402 -18.816 -4.509 1.00 0.00 O ATOM 0 H GLU X 122 5.662 -15.298 -2.345 1.00 0.00 H new ATOM 0 HA GLU X 122 3.601 -14.230 -0.888 1.00 0.00 H new ATOM 0 HB2 GLU X 122 2.208 -15.888 -2.162 1.00 0.00 H new ATOM 0 HB3 GLU X 122 3.400 -15.118 -3.190 1.00 0.00 H new ATOM 0 HG2 GLU X 122 4.843 -17.133 -3.043 1.00 0.00 H new ATOM 0 HG3 GLU X 122 3.673 -17.903 -1.990 1.00 0.00 H new ATOM 244 N LEU X 123 2.765 -15.526 0.946 1.00 0.00 N ATOM 245 CA LEU X 123 2.306 -16.175 2.163 1.00 0.00 C ATOM 246 C LEU X 123 1.254 -17.225 1.856 1.00 0.00 C ATOM 247 O LEU X 123 0.150 -16.894 1.434 1.00 0.00 O ATOM 248 CB LEU X 123 1.722 -15.127 3.122 1.00 0.00 C ATOM 249 CG LEU X 123 2.614 -14.674 4.283 1.00 0.00 C ATOM 250 CD1 LEU X 123 2.817 -15.821 5.255 1.00 0.00 C ATOM 251 CD2 LEU X 123 3.961 -14.191 3.798 1.00 0.00 C ATOM 0 H LEU X 123 2.356 -14.604 0.793 1.00 0.00 H new ATOM 0 HA LEU X 123 3.159 -16.667 2.630 1.00 0.00 H new ATOM 0 HB2 LEU X 123 1.452 -14.247 2.539 1.00 0.00 H new ATOM 0 HB3 LEU X 123 0.799 -15.528 3.540 1.00 0.00 H new ATOM 0 HG LEU X 123 2.111 -13.844 4.779 1.00 0.00 H new ATOM 0 HD11 LEU X 123 3.452 -15.493 6.078 1.00 0.00 H new ATOM 0 HD12 LEU X 123 1.852 -16.141 5.647 1.00 0.00 H new ATOM 0 HD13 LEU X 123 3.294 -16.655 4.739 1.00 0.00 H new ATOM 0 HD21 LEU X 123 4.564 -13.879 4.651 1.00 0.00 H new ATOM 0 HD22 LEU X 123 4.469 -14.999 3.271 1.00 0.00 H new ATOM 0 HD23 LEU X 123 3.823 -13.347 3.122 1.00 0.00 H new ATOM 330 N PRO X 129 -6.911 -14.857 7.896 1.00 0.00 N ATOM 331 CA PRO X 129 -6.416 -13.497 7.667 1.00 0.00 C ATOM 332 C PRO X 129 -4.905 -13.352 7.624 1.00 0.00 C ATOM 333 O PRO X 129 -4.154 -14.173 8.150 1.00 0.00 O ATOM 334 CB PRO X 129 -6.929 -12.743 8.903 1.00 0.00 C ATOM 335 CG PRO X 129 -6.965 -13.792 9.959 1.00 0.00 C ATOM 336 CD PRO X 129 -7.488 -15.002 9.244 1.00 0.00 C ATOM 0 HA PRO X 129 -6.753 -13.140 6.694 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -6.267 -11.921 9.176 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -7.916 -12.313 8.730 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -5.975 -13.972 10.378 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -7.614 -13.505 10.786 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -7.167 -15.926 9.724 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -8.578 -15.018 9.218 1.00 0.00 H new ATOM 344 N GLY X 130 -4.479 -12.267 7.009 1.00 0.00 N ATOM 345 CA GLY X 130 -3.081 -11.927 6.904 1.00 0.00 C ATOM 346 C GLY X 130 -3.257 -10.448 6.700 1.00 0.00 C ATOM 347 O GLY X 130 -4.375 -10.050 6.381 1.00 0.00 O ATOM 0 H GLY X 130 -5.102 -11.593 6.565 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -2.513 -12.171 7.802 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -2.583 -12.418 6.068 1.00 0.00 H new ATOM 351 N TRP X 131 -2.234 -9.637 6.878 1.00 0.00 N ATOM 352 CA TRP X 131 -2.383 -8.193 6.722 1.00 0.00 C ATOM 353 C TRP X 131 -1.342 -7.574 5.792 1.00 0.00 C ATOM 354 O TRP X 131 -0.167 -7.901 5.899 1.00 0.00 O ATOM 355 CB TRP X 131 -2.295 -7.604 8.131 1.00 0.00 C ATOM 356 CG TRP X 131 -3.460 -8.124 8.959 1.00 0.00 C ATOM 357 CD1 TRP X 131 -3.497 -9.251 9.734 1.00 0.00 C ATOM 358 CD2 TRP X 131 -4.771 -7.541 9.066 1.00 0.00 C ATOM 359 NE1 TRP X 131 -4.738 -9.413 10.290 1.00 0.00 N ATOM 360 CE2 TRP X 131 -5.541 -8.380 9.900 1.00 0.00 C ATOM 361 CE3 TRP X 131 -5.367 -6.398 8.539 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -6.873 -8.110 10.200 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -6.689 -6.123 8.838 1.00 0.00 C ATOM 364 CH2 TRP X 131 -7.433 -6.982 9.659 1.00 0.00 C ATOM 0 H TRP X 131 -1.294 -9.944 7.129 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.338 -7.968 6.247 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -1.349 -7.881 8.596 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -2.321 -6.515 8.086 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -2.663 -9.920 9.886 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -5.018 -10.182 10.898 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -4.802 -5.733 7.903 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -7.446 -8.767 10.837 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -7.154 -5.236 8.434 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -8.467 -6.751 9.869 1.00 0.00 H new ATOM 375 N CYS X 132 -1.771 -6.695 4.892 1.00 0.00 N ATOM 376 CA CYS X 132 -0.858 -6.010 3.978 1.00 0.00 C ATOM 377 C CYS X 132 -0.235 -4.999 4.928 1.00 0.00 C ATOM 378 O CYS X 132 -0.905 -4.033 5.253 1.00 0.00 O ATOM 379 CB CYS X 132 -1.667 -5.338 2.862 1.00 0.00 C ATOM 380 SG CYS X 132 -0.736 -4.372 1.646 1.00 0.00 S ATOM 0 H CYS X 132 -2.751 -6.438 4.774 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.127 -6.635 3.464 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.219 -6.112 2.330 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.404 -4.682 3.325 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.399 -3.294 1.348 1.00 0.00 H new ATOM 385 N ASP X 133 1.008 -5.194 5.369 1.00 0.00 N ATOM 386 CA ASP X 133 1.610 -4.268 6.356 1.00 0.00 C ATOM 387 C ASP X 133 1.506 -2.837 5.851 1.00 0.00 C ATOM 388 O ASP X 133 1.284 -1.895 6.603 1.00 0.00 O ATOM 389 CB ASP X 133 3.064 -4.629 6.607 1.00 0.00 C ATOM 390 CG ASP X 133 3.238 -6.068 7.106 1.00 0.00 C ATOM 391 OD1 ASP X 133 2.659 -6.388 8.162 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.038 -6.811 6.475 1.00 0.00 O ATOM 0 H ASP X 133 1.612 -5.961 5.074 1.00 0.00 H new ATOM 0 HA ASP X 133 1.066 -4.356 7.296 1.00 0.00 H new ATOM 0 HB2 ASP X 133 3.631 -4.497 5.686 1.00 0.00 H new ATOM 0 HB3 ASP X 133 3.484 -3.941 7.341 1.00 0.00 H new ATOM 397 N LEU X 134 1.649 -2.716 4.547 1.00 0.00 N ATOM 398 CA LEU X 134 1.534 -1.458 3.838 1.00 0.00 C ATOM 399 C LEU X 134 0.157 -0.783 4.009 1.00 0.00 C ATOM 400 O LEU X 134 0.070 0.394 4.346 1.00 0.00 O ATOM 401 CB LEU X 134 1.795 -1.766 2.366 1.00 0.00 C ATOM 402 CG LEU X 134 1.284 -0.802 1.303 1.00 0.00 C ATOM 403 CD1 LEU X 134 1.896 0.571 1.420 1.00 0.00 C ATOM 404 CD2 LEU X 134 1.622 -1.400 -0.031 1.00 0.00 C ATOM 0 H LEU X 134 1.853 -3.508 3.937 1.00 0.00 H new ATOM 0 HA LEU X 134 2.254 -0.749 4.246 1.00 0.00 H new ATOM 0 HB2 LEU X 134 2.873 -1.856 2.236 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.365 -2.745 2.155 1.00 0.00 H new ATOM 0 HG LEU X 134 0.210 -0.668 1.429 1.00 0.00 H new ATOM 0 HD11 LEU X 134 1.496 1.216 0.638 1.00 0.00 H new ATOM 0 HD12 LEU X 134 1.657 0.994 2.396 1.00 0.00 H new ATOM 0 HD13 LEU X 134 2.978 0.498 1.311 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.273 -0.740 -0.825 1.00 0.00 H new ATOM 0 HD22 LEU X 134 2.702 -1.524 -0.111 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.137 -2.371 -0.128 1.00 0.00 H new ATOM 416 N CYS X 135 -0.908 -1.531 3.743 1.00 0.00 N ATOM 417 CA CYS X 135 -2.269 -0.991 3.825 1.00 0.00 C ATOM 418 C CYS X 135 -2.907 -1.029 5.218 1.00 0.00 C ATOM 419 O CYS X 135 -3.774 -0.222 5.560 1.00 0.00 O ATOM 420 CB CYS X 135 -3.171 -1.794 2.874 1.00 0.00 C ATOM 421 SG CYS X 135 -2.766 -1.592 1.162 1.00 0.00 S ATOM 0 H CYS X 135 -0.860 -2.512 3.469 1.00 0.00 H new ATOM 0 HA CYS X 135 -2.183 0.062 3.556 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -3.104 -2.851 3.131 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -4.207 -1.493 3.030 1.00 0.00 H new ATOM 0 HG CYS X 135 -3.735 -2.054 0.429 1.00 0.00 H new ATOM 426 N GLY X 136 -2.503 -2.017 5.993 1.00 0.00 N ATOM 427 CA GLY X 136 -3.058 -2.237 7.313 1.00 0.00 C ATOM 428 C GLY X 136 -4.387 -2.946 7.119 1.00 0.00 C ATOM 429 O GLY X 136 -5.178 -3.090 8.051 1.00 0.00 O ATOM 0 H GLY X 136 -1.783 -2.688 5.726 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.383 -2.840 7.920 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.198 -1.291 7.836 1.00 0.00 H new ATOM 433 N ARG X 137 -4.635 -3.369 5.881 1.00 0.00 N ATOM 434 CA ARG X 137 -5.869 -4.062 5.501 1.00 0.00 C ATOM 435 C ARG X 137 -5.641 -5.540 5.232 1.00 0.00 C ATOM 436 O ARG X 137 -4.584 -5.947 4.757 1.00 0.00 O ATOM 437 CB ARG X 137 -6.456 -3.449 4.224 1.00 0.00 C ATOM 438 CG ARG X 137 -6.749 -1.953 4.283 1.00 0.00 C ATOM 439 CD ARG X 137 -7.767 -1.614 5.346 1.00 0.00 C ATOM 440 NE ARG X 137 -7.120 -1.381 6.638 1.00 0.00 N ATOM 441 CZ ARG X 137 -6.621 -0.222 7.028 1.00 0.00 C ATOM 442 NH1 ARG X 137 -6.692 0.828 6.256 1.00 0.00 N ATOM 443 NH2 ARG X 137 -6.046 -0.126 8.194 1.00 0.00 N ATOM 0 H ARG X 137 -3.983 -3.241 5.107 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.552 -3.950 6.343 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.763 -3.633 3.403 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.381 -3.973 3.984 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -5.824 -1.411 4.481 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -7.114 -1.617 3.312 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.325 -0.726 5.050 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -8.487 -2.427 5.437 1.00 0.00 H new ATOM 0 HE ARG X 137 -7.050 -2.169 7.282 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -7.137 0.759 5.341 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -6.303 1.718 6.568 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -5.983 -0.944 8.800 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -5.659 0.767 8.500 1.00 0.00 H new ATOM 457 N GLU X 138 -6.650 -6.325 5.547 1.00 0.00 N ATOM 458 CA GLU X 138 -6.645 -7.772 5.359 1.00 0.00 C ATOM 459 C GLU X 138 -6.333 -8.252 3.929 1.00 0.00 C ATOM 460 O GLU X 138 -6.916 -7.798 2.946 1.00 0.00 O ATOM 461 CB GLU X 138 -7.987 -8.346 5.850 1.00 0.00 C ATOM 462 CG GLU X 138 -9.255 -7.831 5.120 1.00 0.00 C ATOM 463 CD GLU X 138 -9.483 -6.325 5.311 1.00 0.00 C ATOM 464 OE1 GLU X 138 -9.365 -5.870 6.471 1.00 0.00 O ATOM 465 OE2 GLU X 138 -9.581 -5.623 4.286 1.00 0.00 O ATOM 0 H GLU X 138 -7.518 -5.973 5.950 1.00 0.00 H new ATOM 0 HA GLU X 138 -5.814 -8.152 5.953 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -7.952 -9.431 5.754 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -8.088 -8.123 6.912 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -9.169 -8.048 4.055 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -10.126 -8.375 5.487 1.00 0.00 H new ATOM 472 N VAL X 139 -5.406 -9.191 3.821 1.00 0.00 N ATOM 473 CA VAL X 139 -5.022 -9.761 2.529 1.00 0.00 C ATOM 474 C VAL X 139 -5.797 -11.047 2.256 1.00 0.00 C ATOM 475 O VAL X 139 -5.484 -12.110 2.765 1.00 0.00 O ATOM 476 CB VAL X 139 -3.495 -10.021 2.412 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.765 -8.710 2.322 1.00 0.00 C ATOM 478 CG2 VAL X 139 -2.948 -10.787 3.589 1.00 0.00 C ATOM 0 H VAL X 139 -4.899 -9.580 4.616 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.277 -9.017 1.775 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.343 -10.620 1.514 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.694 -8.895 2.240 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -3.107 -8.163 1.444 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -2.964 -8.121 3.217 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -1.877 -10.942 3.457 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.123 -10.221 4.504 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.448 -11.753 3.659 1.00 0.00 H new ATOM 488 N LEU X 140 -6.838 -10.943 1.446 1.00 0.00 N ATOM 489 CA LEU X 140 -7.636 -12.121 1.113 1.00 0.00 C ATOM 490 C LEU X 140 -6.777 -13.178 0.408 1.00 0.00 C ATOM 491 O LEU X 140 -6.973 -14.376 0.591 1.00 0.00 O ATOM 492 CB LEU X 140 -8.823 -11.726 0.229 1.00 0.00 C ATOM 493 CG LEU X 140 -9.852 -10.786 0.876 1.00 0.00 C ATOM 494 CD1 LEU X 140 -10.987 -10.576 -0.097 1.00 0.00 C ATOM 495 CD2 LEU X 140 -10.405 -11.352 2.169 1.00 0.00 C ATOM 0 H LEU X 140 -7.150 -10.074 1.012 1.00 0.00 H new ATOM 0 HA LEU X 140 -8.016 -12.551 2.040 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -8.438 -11.248 -0.672 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.336 -12.635 -0.086 1.00 0.00 H new ATOM 0 HG LEU X 140 -9.355 -9.845 1.112 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -11.728 -9.910 0.346 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -10.602 -10.131 -1.015 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -11.452 -11.535 -0.326 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -11.128 -10.655 2.592 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -10.894 -12.305 1.969 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -9.591 -11.504 2.877 1.00 0.00 H new ATOM 507 N ARG X 141 -5.837 -12.734 -0.419 1.00 0.00 N ATOM 508 CA ARG X 141 -4.973 -13.668 -1.150 1.00 0.00 C ATOM 509 C ARG X 141 -3.600 -13.846 -0.488 1.00 0.00 C ATOM 510 O ARG X 141 -3.337 -13.326 0.583 1.00 0.00 O ATOM 511 CB ARG X 141 -4.764 -13.137 -2.576 1.00 0.00 C ATOM 512 CG ARG X 141 -6.045 -13.067 -3.396 1.00 0.00 C ATOM 513 CD ARG X 141 -5.751 -12.545 -4.803 1.00 0.00 C ATOM 514 NE ARG X 141 -4.909 -13.481 -5.555 1.00 0.00 N ATOM 515 CZ ARG X 141 -5.361 -14.541 -6.205 1.00 0.00 C ATOM 516 NH1 ARG X 141 -6.637 -14.818 -6.222 1.00 0.00 N ATOM 517 NH2 ARG X 141 -4.527 -15.322 -6.837 1.00 0.00 N ATOM 0 H ARG X 141 -5.651 -11.748 -0.602 1.00 0.00 H new ATOM 0 HA ARG X 141 -5.468 -14.639 -1.151 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -4.322 -12.142 -2.523 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -4.048 -13.777 -3.091 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -6.500 -14.056 -3.456 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -6.765 -12.414 -2.902 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -6.688 -12.386 -5.337 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -5.253 -11.577 -4.737 1.00 0.00 H new ATOM 0 HE ARG X 141 -3.905 -13.302 -5.579 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -7.296 -14.214 -5.731 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -6.974 -15.638 -6.726 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -3.528 -15.115 -6.829 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -4.874 -16.140 -7.338 1.00 0.00 H new ATOM 531 N GLN X 142 -2.727 -14.560 -1.180 1.00 0.00 N ATOM 532 CA GLN X 142 -1.361 -14.824 -0.743 1.00 0.00 C ATOM 533 C GLN X 142 -0.499 -13.554 -0.757 1.00 0.00 C ATOM 534 O GLN X 142 0.103 -13.227 -1.776 1.00 0.00 O ATOM 535 CB GLN X 142 -0.709 -15.881 -1.647 1.00 0.00 C ATOM 536 CG GLN X 142 -1.357 -17.270 -1.597 1.00 0.00 C ATOM 537 CD GLN X 142 -2.487 -17.468 -2.610 1.00 0.00 C ATOM 538 OE1 GLN X 142 -3.145 -16.528 -3.055 1.00 0.00 O ATOM 539 NE2 GLN X 142 -2.714 -18.703 -2.973 1.00 0.00 N ATOM 0 H GLN X 142 -2.951 -14.982 -2.081 1.00 0.00 H new ATOM 0 HA GLN X 142 -1.417 -15.190 0.282 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -0.735 -15.522 -2.676 1.00 0.00 H new ATOM 0 HB3 GLN X 142 0.341 -15.977 -1.369 1.00 0.00 H new ATOM 0 HG2 GLN X 142 -0.590 -18.024 -1.773 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -1.748 -17.441 -0.594 1.00 0.00 H new ATOM 0 HE21 GLN X 142 -2.151 -19.460 -2.586 1.00 0.00 H new ATOM 0 HE22 GLN X 142 -3.454 -18.910 -3.644 1.00 0.00 H new ATOM 548 N ALA X 143 -0.447 -12.831 0.349 1.00 0.00 N ATOM 549 CA ALA X 143 0.359 -11.612 0.428 1.00 0.00 C ATOM 550 C ALA X 143 1.836 -11.830 0.073 1.00 0.00 C ATOM 551 O ALA X 143 2.493 -12.727 0.580 1.00 0.00 O ATOM 552 CB ALA X 143 0.235 -11.012 1.757 1.00 0.00 C ATOM 0 H ALA X 143 -0.950 -13.061 1.206 1.00 0.00 H new ATOM 0 HA ALA X 143 -0.036 -10.929 -0.324 1.00 0.00 H new ATOM 0 HB1 ALA X 143 0.839 -10.106 1.805 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.809 -10.763 1.948 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.583 -11.720 2.510 1.00 0.00 H new ATOM 558 N LEU X 144 2.345 -10.994 -0.809 1.00 0.00 N ATOM 559 CA LEU X 144 3.730 -11.066 -1.268 1.00 0.00 C ATOM 560 C LEU X 144 4.674 -10.451 -0.256 1.00 0.00 C ATOM 561 O LEU X 144 4.642 -9.249 -0.041 1.00 0.00 O ATOM 562 CB LEU X 144 3.823 -10.339 -2.596 1.00 0.00 C ATOM 563 CG LEU X 144 3.182 -11.084 -3.779 1.00 0.00 C ATOM 564 CD1 LEU X 144 3.335 -10.245 -4.999 1.00 0.00 C ATOM 565 CD2 LEU X 144 3.806 -12.424 -4.079 1.00 0.00 C ATOM 0 H LEU X 144 1.810 -10.237 -1.235 1.00 0.00 H new ATOM 0 HA LEU X 144 4.024 -12.109 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.346 -9.364 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU X 144 4.873 -10.158 -2.824 1.00 0.00 H new ATOM 0 HG LEU X 144 2.143 -11.262 -3.501 1.00 0.00 H new ATOM 0 HD11 LEU X 144 2.886 -10.756 -5.851 1.00 0.00 H new ATOM 0 HD12 LEU X 144 2.837 -9.287 -4.847 1.00 0.00 H new ATOM 0 HD13 LEU X 144 4.394 -10.076 -5.194 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.295 -12.882 -4.926 1.00 0.00 H new ATOM 0 HD22 LEU X 144 4.860 -12.288 -4.321 1.00 0.00 H new ATOM 0 HD23 LEU X 144 3.714 -13.072 -3.207 1.00 0.00 H new ATOM 577 N ARG X 145 5.511 -11.264 0.378 1.00 0.00 N ATOM 578 CA ARG X 145 6.428 -10.746 1.392 1.00 0.00 C ATOM 579 C ARG X 145 7.845 -10.577 0.964 1.00 0.00 C ATOM 580 O ARG X 145 8.577 -11.543 0.875 1.00 0.00 O ATOM 581 CB ARG X 145 6.409 -11.623 2.649 1.00 0.00 C ATOM 582 CG ARG X 145 7.361 -11.098 3.758 1.00 0.00 C ATOM 583 CD ARG X 145 7.254 -11.859 5.076 1.00 0.00 C ATOM 584 NE ARG X 145 5.992 -11.569 5.758 1.00 0.00 N ATOM 585 CZ ARG X 145 5.642 -12.070 6.928 1.00 0.00 C ATOM 586 NH1 ARG X 145 6.438 -12.892 7.556 1.00 0.00 N ATOM 587 NH2 ARG X 145 4.498 -11.744 7.465 1.00 0.00 N ATOM 0 H ARG X 145 5.576 -12.269 0.214 1.00 0.00 H new ATOM 0 HA ARG X 145 6.045 -9.745 1.590 1.00 0.00 H new ATOM 0 HB2 ARG X 145 5.393 -11.669 3.040 1.00 0.00 H new ATOM 0 HB3 ARG X 145 6.694 -12.640 2.382 1.00 0.00 H new ATOM 0 HG2 ARG X 145 8.388 -11.156 3.399 1.00 0.00 H new ATOM 0 HG3 ARG X 145 7.146 -10.045 3.939 1.00 0.00 H new ATOM 0 HD2 ARG X 145 7.330 -12.930 4.887 1.00 0.00 H new ATOM 0 HD3 ARG X 145 8.089 -11.590 5.723 1.00 0.00 H new ATOM 0 HE ARG X 145 5.338 -10.936 5.298 1.00 0.00 H new ATOM 0 HH11 ARG X 145 7.334 -13.149 7.143 1.00 0.00 H new ATOM 0 HH12 ARG X 145 6.164 -13.277 8.460 1.00 0.00 H new ATOM 0 HH21 ARG X 145 3.872 -11.101 6.980 1.00 0.00 H new ATOM 0 HH22 ARG X 145 4.230 -12.133 8.369 1.00 0.00 H new ATOM 601 N CYS X 146 8.279 -9.359 0.734 1.00 0.00 N ATOM 602 CA CYS X 146 9.672 -9.176 0.403 1.00 0.00 C ATOM 603 C CYS X 146 10.478 -9.307 1.699 1.00 0.00 C ATOM 604 O CYS X 146 10.714 -8.356 2.441 1.00 0.00 O ATOM 605 CB CYS X 146 9.895 -7.864 -0.274 1.00 0.00 C ATOM 606 SG CYS X 146 11.667 -7.330 -0.237 1.00 0.00 S ATOM 0 H CYS X 146 7.713 -8.511 0.768 1.00 0.00 H new ATOM 0 HA CYS X 146 10.002 -9.935 -0.306 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.563 -7.934 -1.310 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.281 -7.103 0.207 1.00 0.00 H new ATOM 0 HG CYS X 146 11.842 -6.348 -1.071 1.00 0.00 H new ATOM 611 N ALA X 147 10.854 -10.540 1.972 1.00 0.00 N ATOM 612 CA ALA X 147 11.617 -10.872 3.160 1.00 0.00 C ATOM 613 C ALA X 147 13.003 -10.230 3.097 1.00 0.00 C ATOM 614 O ALA X 147 13.720 -10.214 4.085 1.00 0.00 O ATOM 615 CB ALA X 147 11.718 -12.383 3.323 1.00 0.00 C ATOM 0 H ALA X 147 10.640 -11.341 1.377 1.00 0.00 H new ATOM 0 HA ALA X 147 11.099 -10.474 4.033 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.294 -12.615 4.219 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.718 -12.807 3.415 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.215 -12.811 2.452 1.00 0.00 H new ATOM 621 N ASN X 148 13.395 -9.739 1.924 1.00 0.00 N ATOM 622 CA ASN X 148 14.694 -9.101 1.785 1.00 0.00 C ATOM 623 C ASN X 148 14.807 -7.806 2.559 1.00 0.00 C ATOM 624 O ASN X 148 15.899 -7.441 2.977 1.00 0.00 O ATOM 625 CB ASN X 148 15.010 -8.777 0.324 1.00 0.00 C ATOM 626 CG ASN X 148 15.082 -9.986 -0.552 1.00 0.00 C ATOM 627 OD1 ASN X 148 14.457 -10.043 -1.594 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.829 -10.963 -0.137 1.00 0.00 N ATOM 0 H ASN X 148 12.839 -9.771 1.070 1.00 0.00 H new ATOM 0 HA ASN X 148 15.401 -9.827 2.187 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.247 -8.102 -0.064 1.00 0.00 H new ATOM 0 HB3 ASN X 148 15.960 -8.245 0.275 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.907 -11.816 -0.691 1.00 0.00 H new ATOM 0 HD22 ASN X 148 16.338 -10.878 0.743 1.00 0.00 H new ATOM 635 N CYS X 149 13.687 -7.114 2.726 1.00 0.00 N ATOM 636 CA CYS X 149 13.704 -5.827 3.391 1.00 0.00 C ATOM 637 C CYS X 149 12.355 -5.205 3.786 1.00 0.00 C ATOM 638 O CYS X 149 12.246 -4.551 4.825 1.00 0.00 O ATOM 639 CB CYS X 149 14.384 -4.869 2.400 1.00 0.00 C ATOM 640 SG CYS X 149 13.578 -4.794 0.786 1.00 0.00 S ATOM 0 H CYS X 149 12.767 -7.422 2.412 1.00 0.00 H new ATOM 0 HA CYS X 149 14.207 -5.984 4.345 1.00 0.00 H new ATOM 0 HB2 CYS X 149 14.404 -3.869 2.832 1.00 0.00 H new ATOM 0 HB3 CYS X 149 15.420 -5.178 2.264 1.00 0.00 H new ATOM 0 HG CYS X 149 12.856 -5.861 0.611 1.00 0.00 H new ATOM 645 N LYS X 150 11.362 -5.345 2.924 1.00 0.00 N ATOM 646 CA LYS X 150 10.048 -4.738 3.154 1.00 0.00 C ATOM 647 C LYS X 150 9.003 -5.489 4.002 1.00 0.00 C ATOM 648 O LYS X 150 9.222 -5.773 5.170 1.00 0.00 O ATOM 649 CB LYS X 150 9.484 -4.267 1.814 1.00 0.00 C ATOM 650 CG LYS X 150 10.328 -3.178 1.207 1.00 0.00 C ATOM 651 CD LYS X 150 9.752 -2.772 -0.093 1.00 0.00 C ATOM 652 CE LYS X 150 10.554 -1.646 -0.746 1.00 0.00 C ATOM 653 NZ LYS X 150 10.580 -0.372 0.026 1.00 0.00 N ATOM 0 H LYS X 150 11.434 -5.874 2.055 1.00 0.00 H new ATOM 0 HA LYS X 150 10.258 -3.909 3.830 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.428 -5.110 1.126 1.00 0.00 H new ATOM 0 HB3 LYS X 150 8.466 -3.903 1.955 1.00 0.00 H new ATOM 0 HG2 LYS X 150 10.374 -2.321 1.880 1.00 0.00 H new ATOM 0 HG3 LYS X 150 11.350 -3.530 1.069 1.00 0.00 H new ATOM 0 HD2 LYS X 150 9.723 -3.632 -0.762 1.00 0.00 H new ATOM 0 HD3 LYS X 150 8.722 -2.447 0.052 1.00 0.00 H new ATOM 0 HE2 LYS X 150 11.579 -1.987 -0.894 1.00 0.00 H new ATOM 0 HE3 LYS X 150 10.138 -1.448 -1.734 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 11.057 0.363 -0.534 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 9.606 -0.072 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 11.095 -0.517 0.918 1.00 0.00 H new ATOM 667 N PHE X 151 7.845 -5.744 3.413 1.00 0.00 N ATOM 668 CA PHE X 151 6.717 -6.368 4.092 1.00 0.00 C ATOM 669 C PHE X 151 5.918 -7.341 3.245 1.00 0.00 C ATOM 670 O PHE X 151 6.306 -7.642 2.124 1.00 0.00 O ATOM 671 CB PHE X 151 5.812 -5.219 4.477 1.00 0.00 C ATOM 672 CG PHE X 151 5.748 -4.124 3.458 1.00 0.00 C ATOM 673 CD1 PHE X 151 5.026 -4.286 2.292 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.393 -2.918 3.683 1.00 0.00 C ATOM 675 CE1 PHE X 151 4.960 -3.278 1.369 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.328 -1.904 2.756 1.00 0.00 C ATOM 677 CZ PHE X 151 5.608 -2.080 1.602 1.00 0.00 C ATOM 0 H PHE X 151 7.658 -5.520 2.435 1.00 0.00 H new ATOM 0 HA PHE X 151 7.097 -6.960 4.925 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.806 -5.603 4.645 1.00 0.00 H new ATOM 0 HB3 PHE X 151 6.156 -4.801 5.423 1.00 0.00 H new ATOM 0 HD1 PHE X 151 4.509 -5.216 2.107 1.00 0.00 H new ATOM 0 HD2 PHE X 151 6.952 -2.773 4.595 1.00 0.00 H new ATOM 0 HE1 PHE X 151 4.400 -3.419 0.456 1.00 0.00 H new ATOM 0 HE2 PHE X 151 6.843 -0.972 2.936 1.00 0.00 H new ATOM 0 HZ PHE X 151 5.548 -1.283 0.876 1.00 0.00 H new ATOM 687 N THR X 152 4.782 -7.794 3.775 1.00 0.00 N ATOM 688 CA THR X 152 3.896 -8.710 3.066 1.00 0.00 C ATOM 689 C THR X 152 2.683 -7.909 2.608 1.00 0.00 C ATOM 690 O THR X 152 1.819 -7.565 3.377 1.00 0.00 O ATOM 691 CB THR X 152 3.558 -9.973 3.922 1.00 0.00 C ATOM 692 OG1 THR X 152 2.956 -10.971 3.105 1.00 0.00 O ATOM 693 CG2 THR X 152 2.633 -9.720 5.085 1.00 0.00 C ATOM 0 H THR X 152 4.453 -7.536 4.705 1.00 0.00 H new ATOM 0 HA THR X 152 4.383 -9.126 2.184 1.00 0.00 H new ATOM 0 HB THR X 152 4.516 -10.294 4.331 1.00 0.00 H new ATOM 0 HG1 THR X 152 2.468 -11.606 3.670 1.00 0.00 H new ATOM 0 HG21 THR X 152 2.456 -10.654 5.619 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.088 -8.996 5.761 1.00 0.00 H new ATOM 0 HG23 THR X 152 1.685 -9.328 4.717 1.00 0.00 H new ATOM 701 N CYS X 153 2.678 -7.535 1.345 1.00 0.00 N ATOM 702 CA CYS X 153 1.598 -6.717 0.803 1.00 0.00 C ATOM 703 C CYS X 153 0.604 -7.491 -0.051 1.00 0.00 C ATOM 704 O CYS X 153 0.901 -8.601 -0.492 1.00 0.00 O ATOM 705 CB CYS X 153 2.237 -5.661 -0.095 1.00 0.00 C ATOM 706 SG CYS X 153 3.105 -6.353 -1.521 1.00 0.00 S ATOM 0 H CYS X 153 3.404 -7.780 0.672 1.00 0.00 H new ATOM 0 HA CYS X 153 1.048 -6.306 1.650 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.463 -4.979 -0.447 1.00 0.00 H new ATOM 0 HB3 CYS X 153 2.938 -5.070 0.495 1.00 0.00 H new ATOM 0 HG CYS X 153 2.239 -6.738 -2.411 1.00 0.00 H new ATOM 712 N HIS X 154 -0.553 -6.905 -0.338 1.00 0.00 N ATOM 713 CA HIS X 154 -1.509 -7.584 -1.236 1.00 0.00 C ATOM 714 C HIS X 154 -0.731 -7.770 -2.539 1.00 0.00 C ATOM 715 O HIS X 154 0.062 -6.898 -2.928 1.00 0.00 O ATOM 716 CB HIS X 154 -2.784 -6.787 -1.612 1.00 0.00 C ATOM 717 CG HIS X 154 -3.685 -6.439 -0.467 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.477 -5.346 0.374 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.838 -7.058 -0.046 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.505 -5.371 1.274 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.320 -6.385 1.034 1.00 0.00 N ATOM 0 H HIS X 154 -0.854 -5.997 0.017 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.860 -8.480 -0.724 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.482 -5.865 -2.108 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.354 -7.367 -2.337 1.00 0.00 H new ATOM 0 HD1 HIS X 154 -2.716 -4.669 0.327 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.286 -7.931 -0.497 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.635 -4.658 2.075 1.00 0.00 H new ATOM 0 HE2 HIS X 154 -6.159 -6.620 1.564 1.00 0.00 H new ATOM 729 N SER X 155 -0.959 -8.876 -3.234 1.00 0.00 N ATOM 730 CA SER X 155 -0.261 -9.116 -4.495 1.00 0.00 C ATOM 731 C SER X 155 -0.494 -7.905 -5.391 1.00 0.00 C ATOM 732 O SER X 155 0.406 -7.426 -6.055 1.00 0.00 O ATOM 733 CB SER X 155 -0.756 -10.410 -5.150 1.00 0.00 C ATOM 734 OG SER X 155 -2.155 -10.362 -5.404 1.00 0.00 O ATOM 0 H SER X 155 -1.609 -9.611 -2.955 1.00 0.00 H new ATOM 0 HA SER X 155 0.808 -9.244 -4.324 1.00 0.00 H new ATOM 0 HB2 SER X 155 -0.220 -10.574 -6.085 1.00 0.00 H new ATOM 0 HB3 SER X 155 -0.531 -11.257 -4.501 1.00 0.00 H new ATOM 0 HG SER X 155 -2.440 -11.201 -5.823 1.00 0.00 H new ATOM 740 N GLU X 156 -1.719 -7.411 -5.382 1.00 0.00 N ATOM 741 CA GLU X 156 -2.102 -6.233 -6.150 1.00 0.00 C ATOM 742 C GLU X 156 -1.310 -4.988 -5.686 1.00 0.00 C ATOM 743 O GLU X 156 -0.796 -4.227 -6.506 1.00 0.00 O ATOM 744 CB GLU X 156 -3.609 -6.046 -5.992 1.00 0.00 C ATOM 745 CG GLU X 156 -4.195 -4.828 -6.676 1.00 0.00 C ATOM 746 CD GLU X 156 -5.708 -4.767 -6.496 1.00 0.00 C ATOM 747 OE1 GLU X 156 -6.248 -5.732 -5.902 1.00 0.00 O ATOM 748 OE2 GLU X 156 -6.318 -3.836 -7.056 1.00 0.00 O ATOM 0 H GLU X 156 -2.482 -7.816 -4.840 1.00 0.00 H new ATOM 0 HA GLU X 156 -1.861 -6.368 -7.205 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -4.109 -6.933 -6.380 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -3.840 -5.989 -4.928 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -3.741 -3.925 -6.267 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -3.954 -4.853 -7.739 1.00 0.00 H new ATOM 755 N CYS X 157 -1.190 -4.811 -4.369 1.00 0.00 N ATOM 756 CA CYS X 157 -0.462 -3.689 -3.784 1.00 0.00 C ATOM 757 C CYS X 157 1.035 -3.697 -4.088 1.00 0.00 C ATOM 758 O CYS X 157 1.711 -2.689 -3.879 1.00 0.00 O ATOM 759 CB CYS X 157 -0.663 -3.671 -2.260 1.00 0.00 C ATOM 760 SG CYS X 157 -2.335 -3.306 -1.779 1.00 0.00 S ATOM 0 H CYS X 157 -1.596 -5.443 -3.679 1.00 0.00 H new ATOM 0 HA CYS X 157 -0.875 -2.792 -4.245 1.00 0.00 H new ATOM 0 HB2 CYS X 157 -0.377 -4.640 -1.851 1.00 0.00 H new ATOM 0 HB3 CYS X 157 0.005 -2.930 -1.821 1.00 0.00 H new ATOM 0 HG CYS X 157 -2.327 -2.484 -0.772 1.00 0.00 H new ATOM 765 N ARG X 158 1.572 -4.820 -4.554 1.00 0.00 N ATOM 766 CA ARG X 158 3.019 -4.877 -4.850 1.00 0.00 C ATOM 767 C ARG X 158 3.355 -3.795 -5.889 1.00 0.00 C ATOM 768 O ARG X 158 4.474 -3.319 -5.956 1.00 0.00 O ATOM 769 CB ARG X 158 3.450 -6.237 -5.405 1.00 0.00 C ATOM 770 CG ARG X 158 3.215 -6.405 -6.897 1.00 0.00 C ATOM 771 CD ARG X 158 3.481 -7.807 -7.345 1.00 0.00 C ATOM 772 NE ARG X 158 3.454 -7.891 -8.797 1.00 0.00 N ATOM 773 CZ ARG X 158 2.368 -7.953 -9.537 1.00 0.00 C ATOM 774 NH1 ARG X 158 1.176 -7.931 -8.996 1.00 0.00 N ATOM 775 NH2 ARG X 158 2.496 -8.030 -10.829 1.00 0.00 N ATOM 0 H ARG X 158 1.057 -5.682 -4.734 1.00 0.00 H new ATOM 0 HA ARG X 158 3.554 -4.714 -3.914 1.00 0.00 H new ATOM 0 HB2 ARG X 158 4.510 -6.382 -5.197 1.00 0.00 H new ATOM 0 HB3 ARG X 158 2.911 -7.021 -4.873 1.00 0.00 H new ATOM 0 HG2 ARG X 158 2.186 -6.136 -7.136 1.00 0.00 H new ATOM 0 HG3 ARG X 158 3.860 -5.719 -7.446 1.00 0.00 H new ATOM 0 HD2 ARG X 158 4.452 -8.136 -6.974 1.00 0.00 H new ATOM 0 HD3 ARG X 158 2.734 -8.478 -6.922 1.00 0.00 H new ATOM 0 HE ARG X 158 4.351 -7.903 -9.282 1.00 0.00 H new ATOM 0 HH11 ARG X 158 1.077 -7.865 -7.983 1.00 0.00 H new ATOM 0 HH12 ARG X 158 0.346 -7.980 -9.588 1.00 0.00 H new ATOM 0 HH21 ARG X 158 3.425 -8.041 -11.250 1.00 0.00 H new ATOM 0 HH22 ARG X 158 1.667 -8.079 -11.422 1.00 0.00 H new ATOM 789 N SER X 159 2.375 -3.422 -6.706 1.00 0.00 N ATOM 790 CA SER X 159 2.580 -2.419 -7.754 1.00 0.00 C ATOM 791 C SER X 159 2.806 -1.007 -7.219 1.00 0.00 C ATOM 792 O SER X 159 3.160 -0.107 -7.969 1.00 0.00 O ATOM 793 CB SER X 159 1.344 -2.390 -8.647 1.00 0.00 C ATOM 794 OG SER X 159 1.190 -3.625 -9.329 1.00 0.00 O ATOM 0 H SER X 159 1.428 -3.798 -6.665 1.00 0.00 H new ATOM 0 HA SER X 159 3.481 -2.710 -8.293 1.00 0.00 H new ATOM 0 HB2 SER X 159 0.458 -2.189 -8.044 1.00 0.00 H new ATOM 0 HB3 SER X 159 1.430 -1.578 -9.369 1.00 0.00 H new ATOM 0 HG SER X 159 0.391 -3.588 -9.896 1.00 0.00 H new ATOM 800 N LEU X 160 2.620 -0.813 -5.922 1.00 0.00 N ATOM 801 CA LEU X 160 2.821 0.494 -5.309 1.00 0.00 C ATOM 802 C LEU X 160 4.262 0.615 -4.821 1.00 0.00 C ATOM 803 O LEU X 160 4.671 1.640 -4.280 1.00 0.00 O ATOM 804 CB LEU X 160 1.863 0.650 -4.122 1.00 0.00 C ATOM 805 CG LEU X 160 0.381 0.419 -4.454 1.00 0.00 C ATOM 806 CD1 LEU X 160 -0.455 0.719 -3.244 1.00 0.00 C ATOM 807 CD2 LEU X 160 -0.058 1.269 -5.613 1.00 0.00 C ATOM 0 H LEU X 160 2.330 -1.544 -5.272 1.00 0.00 H new ATOM 0 HA LEU X 160 2.623 1.275 -6.043 1.00 0.00 H new ATOM 0 HB2 LEU X 160 2.159 -0.050 -3.340 1.00 0.00 H new ATOM 0 HB3 LEU X 160 1.976 1.653 -3.711 1.00 0.00 H new ATOM 0 HG LEU X 160 0.249 -0.625 -4.740 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -1.507 0.555 -3.479 1.00 0.00 H new ATOM 0 HD12 LEU X 160 -0.159 0.062 -2.426 1.00 0.00 H new ATOM 0 HD13 LEU X 160 -0.307 1.757 -2.948 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -1.111 1.082 -5.823 1.00 0.00 H new ATOM 0 HD22 LEU X 160 0.082 2.321 -5.366 1.00 0.00 H new ATOM 0 HD23 LEU X 160 0.537 1.021 -6.492 1.00 0.00 H new ATOM 819 N ILE X 161 5.032 -0.448 -4.993 1.00 0.00 N ATOM 820 CA ILE X 161 6.423 -0.455 -4.559 1.00 0.00 C ATOM 821 C ILE X 161 7.306 0.235 -5.596 1.00 0.00 C ATOM 822 O ILE X 161 7.664 -0.341 -6.612 1.00 0.00 O ATOM 823 CB ILE X 161 6.931 -1.887 -4.305 1.00 0.00 C ATOM 824 CG1 ILE X 161 6.049 -2.602 -3.260 1.00 0.00 C ATOM 825 CG2 ILE X 161 8.357 -1.849 -3.821 1.00 0.00 C ATOM 826 CD1 ILE X 161 6.077 -2.005 -1.874 1.00 0.00 C ATOM 0 H ILE X 161 4.720 -1.316 -5.429 1.00 0.00 H new ATOM 0 HA ILE X 161 6.477 0.093 -3.618 1.00 0.00 H new ATOM 0 HB ILE X 161 6.880 -2.440 -5.243 1.00 0.00 H new ATOM 0 HG12 ILE X 161 5.019 -2.602 -3.617 1.00 0.00 H new ATOM 0 HG13 ILE X 161 6.363 -3.644 -3.195 1.00 0.00 H new ATOM 0 HG21 ILE X 161 8.708 -2.866 -3.644 1.00 0.00 H new ATOM 0 HG22 ILE X 161 8.985 -1.374 -4.575 1.00 0.00 H new ATOM 0 HG23 ILE X 161 8.411 -1.280 -2.893 1.00 0.00 H new ATOM 0 HD11 ILE X 161 5.425 -2.580 -1.217 1.00 0.00 H new ATOM 0 HD12 ILE X 161 7.096 -2.031 -1.487 1.00 0.00 H new ATOM 0 HD13 ILE X 161 5.731 -0.972 -1.916 1.00 0.00 H new ATOM 838 N GLN X 162 7.645 1.483 -5.329 1.00 0.00 N ATOM 839 CA GLN X 162 8.471 2.280 -6.236 1.00 0.00 C ATOM 840 C GLN X 162 9.980 2.241 -5.927 1.00 0.00 C ATOM 841 O GLN X 162 10.719 3.102 -6.394 1.00 0.00 O ATOM 842 CB GLN X 162 7.974 3.730 -6.203 1.00 0.00 C ATOM 843 CG GLN X 162 6.558 3.890 -6.747 1.00 0.00 C ATOM 844 CD GLN X 162 6.093 5.326 -6.719 1.00 0.00 C ATOM 845 OE1 GLN X 162 6.077 5.966 -5.681 1.00 0.00 O ATOM 846 NE2 GLN X 162 5.704 5.837 -7.860 1.00 0.00 N ATOM 0 H GLN X 162 7.360 1.977 -4.483 1.00 0.00 H new ATOM 0 HA GLN X 162 8.364 1.838 -7.227 1.00 0.00 H new ATOM 0 HB2 GLN X 162 8.006 4.095 -5.177 1.00 0.00 H new ATOM 0 HB3 GLN X 162 8.653 4.354 -6.785 1.00 0.00 H new ATOM 0 HG2 GLN X 162 6.520 3.518 -7.771 1.00 0.00 H new ATOM 0 HG3 GLN X 162 5.874 3.277 -6.160 1.00 0.00 H new ATOM 0 HE21 GLN X 162 5.732 5.271 -8.708 1.00 0.00 H new ATOM 0 HE22 GLN X 162 5.373 6.801 -7.901 1.00 0.00 H new ATOM 855 N LEU X 163 10.442 1.271 -5.143 1.00 0.00 N ATOM 856 CA LEU X 163 11.873 1.204 -4.800 1.00 0.00 C ATOM 857 C LEU X 163 12.275 -0.222 -4.366 1.00 0.00 C ATOM 858 O LEU X 163 11.636 -0.818 -3.495 1.00 0.00 O ATOM 859 CB LEU X 163 12.148 2.246 -3.685 1.00 0.00 C ATOM 860 CG LEU X 163 13.552 2.529 -3.120 1.00 0.00 C ATOM 861 CD1 LEU X 163 14.183 1.400 -2.377 1.00 0.00 C ATOM 862 CD2 LEU X 163 14.467 2.945 -4.246 1.00 0.00 C ATOM 0 H LEU X 163 9.867 0.532 -4.737 1.00 0.00 H new ATOM 0 HA LEU X 163 12.481 1.439 -5.674 1.00 0.00 H new ATOM 0 HB2 LEU X 163 11.767 3.198 -4.053 1.00 0.00 H new ATOM 0 HB3 LEU X 163 11.527 1.960 -2.836 1.00 0.00 H new ATOM 0 HG LEU X 163 13.412 3.323 -2.386 1.00 0.00 H new ATOM 0 HD11 LEU X 163 15.168 1.704 -2.022 1.00 0.00 H new ATOM 0 HD12 LEU X 163 13.558 1.130 -1.526 1.00 0.00 H new ATOM 0 HD13 LEU X 163 14.285 0.541 -3.040 1.00 0.00 H new ATOM 0 HD21 LEU X 163 15.462 3.146 -3.850 1.00 0.00 H new ATOM 0 HD22 LEU X 163 14.525 2.144 -4.983 1.00 0.00 H new ATOM 0 HD23 LEU X 163 14.076 3.846 -4.719 1.00 0.00 H new ATOM 874 N ASP X 164 13.314 -0.740 -5.017 1.00 0.00 N ATOM 875 CA ASP X 164 13.897 -2.090 -4.816 1.00 0.00 C ATOM 876 C ASP X 164 14.381 -2.444 -3.415 1.00 0.00 C ATOM 877 O ASP X 164 14.221 -1.678 -2.465 1.00 0.00 O ATOM 878 CB ASP X 164 15.055 -2.309 -5.815 1.00 0.00 C ATOM 879 CG ASP X 164 14.616 -2.184 -7.274 1.00 0.00 C ATOM 880 OD1 ASP X 164 14.116 -1.091 -7.633 1.00 0.00 O ATOM 881 OD2 ASP X 164 15.030 -3.067 -8.053 1.00 0.00 O ATOM 0 H ASP X 164 13.806 -0.213 -5.738 1.00 0.00 H new ATOM 0 HA ASP X 164 13.054 -2.759 -4.988 1.00 0.00 H new ATOM 0 HB2 ASP X 164 15.843 -1.583 -5.615 1.00 0.00 H new ATOM 0 HB3 ASP X 164 15.485 -3.298 -5.654 1.00 0.00 H new ATOM 886 N CYS X 165 14.912 -3.653 -3.264 1.00 0.00 N ATOM 887 CA CYS X 165 15.379 -4.092 -1.976 1.00 0.00 C ATOM 888 C CYS X 165 16.399 -3.128 -1.351 1.00 0.00 C ATOM 889 O CYS X 165 17.453 -2.813 -1.902 1.00 0.00 O ATOM 890 CB CYS X 165 15.947 -5.514 -2.045 1.00 0.00 C ATOM 891 SG CYS X 165 14.794 -6.829 -2.407 1.00 0.00 S ATOM 0 H CYS X 165 15.024 -4.333 -4.016 1.00 0.00 H new ATOM 0 HA CYS X 165 14.508 -4.098 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.729 -5.530 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS X 165 16.425 -5.735 -1.090 1.00 0.00 H new ATOM 0 HG CYS X 165 13.627 -6.322 -2.673 1.00 0.00 H new ATOM 896 N ARG X 166 15.989 -2.678 -0.179 1.00 0.00 N ATOM 897 CA ARG X 166 16.745 -1.749 0.673 1.00 0.00 C ATOM 898 C ARG X 166 18.117 -2.312 1.069 1.00 0.00 C ATOM 899 O ARG X 166 18.217 -3.549 0.954 1.00 0.00 O ATOM 900 CB ARG X 166 15.954 -1.529 1.960 1.00 0.00 C ATOM 901 CG ARG X 166 14.594 -0.879 1.787 1.00 0.00 C ATOM 902 CD ARG X 166 13.829 -0.898 3.118 1.00 0.00 C ATOM 903 NE ARG X 166 14.520 -0.148 4.170 1.00 0.00 N ATOM 904 CZ ARG X 166 15.254 -0.708 5.122 1.00 0.00 C ATOM 905 NH1 ARG X 166 15.400 -2.003 5.186 1.00 0.00 N ATOM 906 NH2 ARG X 166 15.843 0.041 6.014 1.00 0.00 N ATOM 907 OXT ARG X 166 18.703 -1.627 1.938 1.00 0.00 O ATOM 0 H ARG X 166 15.094 -2.951 0.228 1.00 0.00 H new ATOM 0 HA ARG X 166 16.895 -0.827 0.111 1.00 0.00 H new ATOM 0 HB2 ARG X 166 15.817 -2.492 2.451 1.00 0.00 H new ATOM 0 HB3 ARG X 166 16.550 -0.911 2.631 1.00 0.00 H new ATOM 0 HG2 ARG X 166 14.714 0.148 1.442 1.00 0.00 H new ATOM 0 HG3 ARG X 166 14.024 -1.407 1.023 1.00 0.00 H new ATOM 0 HD2 ARG X 166 12.835 -0.477 2.969 1.00 0.00 H new ATOM 0 HD3 ARG X 166 13.693 -1.930 3.441 1.00 0.00 H new ATOM 0 HE ARG X 166 14.431 0.868 4.170 1.00 0.00 H new ATOM 0 HH11 ARG X 166 14.946 -2.602 4.497 1.00 0.00 H new ATOM 0 HH12 ARG X 166 15.968 -2.416 5.925 1.00 0.00 H new ATOM 0 HH21 ARG X 166 15.738 1.055 5.978 1.00 0.00 H new ATOM 0 HH22 ARG X 166 16.408 -0.388 6.747 1.00 0.00 H new