USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 331 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 Single : A 11 THR OG1 : rot 180:sc= -0.0907! USER MOD Single : A 13 GLN : amide:sc= -1.67 K(o=-1.7,f=-4!) USER MOD Single : A 15 ASN : amide:sc= -27.7! C(o=-28!,f=-31!) USER MOD Single : A 19 SER OG : rot -7:sc= 0.878! USER MOD Single : A 20 GLN : amide:sc= -0.325 K(o=-0.32,f=-0.84) USER MOD Single : A 27 GLN : amide:sc= -0.064 K(o=-0.064,f=-1) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot 22:sc= 0.0177 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 69 THR OG1 : rot -65:sc= 0.129 USER MOD Single : A 71 MET CE :methyl -132:sc= -6.28! (180deg=-9.74!) USER MOD Single : A 75 LYS NZ :NH3+ 150:sc= -0.0603 (180deg=-0.545) USER MOD Single : A 78 ASN : amide:sc= -7.28! C(o=-7.3!,f=-18!) USER MOD Single : A 79 HIS : no HE2:sc= -24.2! C(o=-24!,f=-35!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -3.16! USER MOD Single : A 83 HIS :FLIP no HE2:sc= -2.15! C(o=-5.9!,f=-2.1!) USER MOD Single : A 84 CYS SG : rot 48:sc= 0.0958 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 0.885 7.055 -1.078 1.00 0.00 N ATOM 124 CA CYS A 10 1.061 5.607 -1.058 1.00 0.00 C ATOM 125 C CYS A 10 1.617 5.108 -2.387 1.00 0.00 C ATOM 126 O CYS A 10 1.098 5.442 -3.453 1.00 0.00 O ATOM 127 CB CYS A 10 -0.273 4.916 -0.762 1.00 0.00 C ATOM 128 SG CYS A 10 -0.389 3.209 -1.393 1.00 0.00 S ATOM 0 HA CYS A 10 1.774 5.364 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.431 4.904 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.079 5.507 -1.196 1.00 0.00 H new ATOM 133 N THR A 11 2.672 4.300 -2.319 1.00 0.00 N ATOM 134 CA THR A 11 3.289 3.752 -3.519 1.00 0.00 C ATOM 135 C THR A 11 4.593 3.051 -3.182 1.00 0.00 C ATOM 136 O THR A 11 4.876 2.764 -2.019 1.00 0.00 O ATOM 137 CB THR A 11 3.536 4.855 -4.548 1.00 0.00 C ATOM 138 OG1 THR A 11 4.309 4.369 -5.631 1.00 0.00 O ATOM 139 CG2 THR A 11 4.252 6.059 -3.977 1.00 0.00 C ATOM 0 H THR A 11 3.115 4.012 -1.447 1.00 0.00 H new ATOM 0 HA THR A 11 2.603 3.021 -3.947 1.00 0.00 H new ATOM 0 HB THR A 11 2.545 5.166 -4.879 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.454 5.090 -6.279 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.395 6.803 -4.761 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.655 6.489 -3.173 1.00 0.00 H new ATOM 0 HG23 THR A 11 5.222 5.753 -3.586 1.00 0.00 H new ATOM 147 N LEU A 12 5.382 2.773 -4.207 1.00 0.00 N ATOM 148 CA LEU A 12 6.654 2.098 -4.023 1.00 0.00 C ATOM 149 C LEU A 12 7.785 3.098 -3.877 1.00 0.00 C ATOM 150 O LEU A 12 7.922 4.021 -4.680 1.00 0.00 O ATOM 151 CB LEU A 12 6.939 1.175 -5.200 1.00 0.00 C ATOM 152 CG LEU A 12 6.149 -0.128 -5.200 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.674 0.162 -5.009 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.380 -0.882 -6.496 1.00 0.00 C ATOM 0 H LEU A 12 5.163 3.005 -5.176 1.00 0.00 H new ATOM 0 HA LEU A 12 6.590 1.508 -3.109 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.726 1.712 -6.124 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.003 0.938 -5.208 1.00 0.00 H new ATOM 0 HG LEU A 12 6.492 -0.751 -4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.116 -0.774 -5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.524 0.673 -4.058 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.320 0.796 -5.821 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.810 -1.811 -6.483 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.055 -0.269 -7.337 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.441 -1.109 -6.601 1.00 0.00 H new ATOM 166 N GLN A 13 8.597 2.901 -2.853 1.00 0.00 N ATOM 167 CA GLN A 13 9.732 3.785 -2.608 1.00 0.00 C ATOM 168 C GLN A 13 10.954 3.311 -3.352 1.00 0.00 C ATOM 169 O GLN A 13 12.074 3.327 -2.840 1.00 0.00 O ATOM 170 CB GLN A 13 10.036 3.864 -1.137 1.00 0.00 C ATOM 171 CG GLN A 13 8.849 4.309 -0.316 1.00 0.00 C ATOM 172 CD GLN A 13 9.099 5.609 0.423 1.00 0.00 C ATOM 173 OE1 GLN A 13 8.981 5.675 1.647 1.00 0.00 O ATOM 174 NE2 GLN A 13 9.445 6.654 -0.321 1.00 0.00 N ATOM 0 H GLN A 13 8.496 2.142 -2.179 1.00 0.00 H new ATOM 0 HA GLN A 13 9.463 4.777 -2.970 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.368 2.887 -0.787 1.00 0.00 H new ATOM 0 HB3 GLN A 13 10.862 4.557 -0.978 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.985 4.429 -0.970 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.598 3.530 0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.531 6.554 -1.332 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.625 7.556 0.119 1.00 0.00 H new ATOM 183 N GLU A 14 10.700 2.892 -4.560 1.00 0.00 N ATOM 184 CA GLU A 14 11.728 2.385 -5.462 1.00 0.00 C ATOM 185 C GLU A 14 13.124 2.637 -4.924 1.00 0.00 C ATOM 186 O GLU A 14 13.576 3.779 -4.848 1.00 0.00 O ATOM 187 CB GLU A 14 11.615 3.035 -6.827 1.00 0.00 C ATOM 188 CG GLU A 14 11.946 2.110 -7.990 1.00 0.00 C ATOM 189 CD GLU A 14 10.878 2.119 -9.066 1.00 0.00 C ATOM 190 OE1 GLU A 14 10.147 3.127 -9.167 1.00 0.00 O ATOM 191 OE2 GLU A 14 10.772 1.119 -9.807 1.00 0.00 O ATOM 0 H GLU A 14 9.763 2.888 -4.963 1.00 0.00 H new ATOM 0 HA GLU A 14 11.567 1.310 -5.545 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.600 3.411 -6.955 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.281 3.897 -6.862 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.899 2.409 -8.427 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.071 1.094 -7.616 1.00 0.00 H new ATOM 198 N ASN A 15 13.807 1.566 -4.572 1.00 0.00 N ATOM 199 CA ASN A 15 15.170 1.687 -4.061 1.00 0.00 C ATOM 200 C ASN A 15 16.224 1.408 -5.122 1.00 0.00 C ATOM 201 O ASN A 15 16.462 0.260 -5.499 1.00 0.00 O ATOM 202 CB ASN A 15 15.433 0.824 -2.820 1.00 0.00 C ATOM 203 CG ASN A 15 14.739 -0.512 -2.837 1.00 0.00 C ATOM 204 OD1 ASN A 15 13.523 -0.594 -2.989 1.00 0.00 O ATOM 205 ND2 ASN A 15 15.525 -1.569 -2.659 1.00 0.00 N ATOM 0 H ASN A 15 13.452 0.611 -4.627 1.00 0.00 H new ATOM 0 HA ASN A 15 15.257 2.731 -3.761 1.00 0.00 H new ATOM 0 HB2 ASN A 15 16.507 0.662 -2.726 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.115 1.375 -1.935 1.00 0.00 H new ATOM 0 HD21 ASN A 15 15.123 -2.506 -2.644 1.00 0.00 H new ATOM 0 HD22 ASN A 15 16.530 -1.443 -2.538 1.00 0.00 H new ATOM 212 N PRO A 16 16.894 2.477 -5.599 1.00 0.00 N ATOM 213 CA PRO A 16 17.953 2.377 -6.598 1.00 0.00 C ATOM 214 C PRO A 16 19.241 1.856 -5.979 1.00 0.00 C ATOM 215 O PRO A 16 20.299 1.857 -6.607 1.00 0.00 O ATOM 216 CB PRO A 16 18.142 3.817 -7.100 1.00 0.00 C ATOM 217 CG PRO A 16 17.093 4.635 -6.414 1.00 0.00 C ATOM 218 CD PRO A 16 16.686 3.867 -5.187 1.00 0.00 C ATOM 0 HA PRO A 16 17.697 1.683 -7.399 1.00 0.00 H new ATOM 0 HB2 PRO A 16 19.140 4.185 -6.863 1.00 0.00 H new ATOM 0 HB3 PRO A 16 18.032 3.870 -8.183 1.00 0.00 H new ATOM 0 HG2 PRO A 16 17.481 5.617 -6.145 1.00 0.00 H new ATOM 0 HG3 PRO A 16 16.238 4.799 -7.070 1.00 0.00 H new ATOM 0 HD2 PRO A 16 17.296 4.130 -4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.648 4.058 -4.914 1.00 0.00 H new ATOM 226 N PHE A 17 19.123 1.382 -4.747 1.00 0.00 N ATOM 227 CA PHE A 17 20.246 0.814 -4.023 1.00 0.00 C ATOM 228 C PHE A 17 20.539 -0.528 -4.624 1.00 0.00 C ATOM 229 O PHE A 17 21.631 -0.795 -5.124 1.00 0.00 O ATOM 230 CB PHE A 17 19.898 0.625 -2.549 1.00 0.00 C ATOM 231 CG PHE A 17 21.088 0.669 -1.632 1.00 0.00 C ATOM 232 CD1 PHE A 17 21.962 -0.405 -1.561 1.00 0.00 C ATOM 233 CD2 PHE A 17 21.330 1.779 -0.840 1.00 0.00 C ATOM 234 CE1 PHE A 17 23.056 -0.371 -0.716 1.00 0.00 C ATOM 235 CE2 PHE A 17 22.423 1.819 0.006 1.00 0.00 C ATOM 236 CZ PHE A 17 23.287 0.742 0.069 1.00 0.00 C ATOM 0 H PHE A 17 18.247 1.381 -4.224 1.00 0.00 H new ATOM 0 HA PHE A 17 21.104 1.482 -4.094 1.00 0.00 H new ATOM 0 HB2 PHE A 17 19.192 1.400 -2.250 1.00 0.00 H new ATOM 0 HB3 PHE A 17 19.391 -0.332 -2.425 1.00 0.00 H new ATOM 0 HD1 PHE A 17 21.786 -1.278 -2.172 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.657 2.623 -0.884 1.00 0.00 H new ATOM 0 HE1 PHE A 17 23.729 -1.214 -0.670 1.00 0.00 H new ATOM 0 HE2 PHE A 17 22.601 2.691 0.617 1.00 0.00 H new ATOM 0 HZ PHE A 17 24.140 0.771 0.730 1.00 0.00 H new ATOM 246 N PHE A 18 19.515 -1.361 -4.594 1.00 0.00 N ATOM 247 CA PHE A 18 19.605 -2.677 -5.161 1.00 0.00 C ATOM 248 C PHE A 18 19.645 -2.555 -6.677 1.00 0.00 C ATOM 249 O PHE A 18 20.352 -3.294 -7.360 1.00 0.00 O ATOM 250 CB PHE A 18 18.414 -3.520 -4.729 1.00 0.00 C ATOM 251 CG PHE A 18 18.313 -4.803 -5.488 1.00 0.00 C ATOM 252 CD1 PHE A 18 18.033 -4.798 -6.843 1.00 0.00 C ATOM 253 CD2 PHE A 18 18.526 -6.008 -4.852 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.964 -5.982 -7.552 1.00 0.00 C ATOM 255 CE2 PHE A 18 18.465 -7.197 -5.553 1.00 0.00 C ATOM 256 CZ PHE A 18 18.184 -7.183 -6.906 1.00 0.00 C ATOM 0 H PHE A 18 18.610 -1.140 -4.179 1.00 0.00 H new ATOM 0 HA PHE A 18 20.512 -3.168 -4.809 1.00 0.00 H new ATOM 0 HB2 PHE A 18 18.495 -3.738 -3.664 1.00 0.00 H new ATOM 0 HB3 PHE A 18 17.498 -2.946 -4.869 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.867 -3.860 -7.351 1.00 0.00 H new ATOM 0 HD2 PHE A 18 18.743 -6.022 -3.794 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.739 -5.968 -8.608 1.00 0.00 H new ATOM 0 HE2 PHE A 18 18.636 -8.135 -5.045 1.00 0.00 H new ATOM 0 HZ PHE A 18 18.136 -8.110 -7.458 1.00 0.00 H new ATOM 266 N SER A 19 18.881 -1.587 -7.175 1.00 0.00 N ATOM 267 CA SER A 19 18.795 -1.290 -8.600 1.00 0.00 C ATOM 268 C SER A 19 19.167 -2.484 -9.473 1.00 0.00 C ATOM 269 O SER A 19 20.307 -2.949 -9.468 1.00 0.00 O ATOM 270 CB SER A 19 19.689 -0.098 -8.929 1.00 0.00 C ATOM 271 OG SER A 19 21.018 -0.510 -9.197 1.00 0.00 O ATOM 0 H SER A 19 18.300 -0.982 -6.595 1.00 0.00 H new ATOM 0 HA SER A 19 17.755 -1.050 -8.821 1.00 0.00 H new ATOM 0 HB2 SER A 19 19.289 0.432 -9.793 1.00 0.00 H new ATOM 0 HB3 SER A 19 19.685 0.604 -8.095 1.00 0.00 H new ATOM 0 HG SER A 19 21.109 -1.467 -9.004 1.00 0.00 H new ATOM 277 N GLN A 20 18.192 -2.957 -10.240 1.00 0.00 N ATOM 278 CA GLN A 20 18.394 -4.083 -11.143 1.00 0.00 C ATOM 279 C GLN A 20 18.459 -3.597 -12.587 1.00 0.00 C ATOM 280 O GLN A 20 18.478 -2.392 -12.843 1.00 0.00 O ATOM 281 CB GLN A 20 17.265 -5.104 -10.977 1.00 0.00 C ATOM 282 CG GLN A 20 16.075 -4.859 -11.892 1.00 0.00 C ATOM 283 CD GLN A 20 15.031 -5.956 -11.801 1.00 0.00 C ATOM 284 OE1 GLN A 20 15.356 -7.121 -11.568 1.00 0.00 O ATOM 285 NE2 GLN A 20 13.768 -5.588 -11.981 1.00 0.00 N ATOM 0 H GLN A 20 17.247 -2.574 -10.254 1.00 0.00 H new ATOM 0 HA GLN A 20 19.340 -4.565 -10.895 1.00 0.00 H new ATOM 0 HB2 GLN A 20 17.659 -6.102 -11.169 1.00 0.00 H new ATOM 0 HB3 GLN A 20 16.924 -5.090 -9.942 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.616 -3.904 -11.636 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.424 -4.780 -12.922 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.544 -4.611 -12.172 1.00 0.00 H new ATOM 0 HE22 GLN A 20 13.022 -6.282 -11.928 1.00 0.00 H new ATOM 294 N PRO A 21 18.495 -4.526 -13.553 1.00 0.00 N ATOM 295 CA PRO A 21 18.559 -4.182 -14.978 1.00 0.00 C ATOM 296 C PRO A 21 17.444 -3.229 -15.397 1.00 0.00 C ATOM 297 O PRO A 21 16.471 -3.637 -16.032 1.00 0.00 O ATOM 298 CB PRO A 21 18.398 -5.532 -15.679 1.00 0.00 C ATOM 299 CG PRO A 21 18.859 -6.536 -14.681 1.00 0.00 C ATOM 300 CD PRO A 21 18.478 -5.983 -13.336 1.00 0.00 C ATOM 0 HA PRO A 21 19.485 -3.664 -15.229 1.00 0.00 H new ATOM 0 HB2 PRO A 21 17.361 -5.707 -15.967 1.00 0.00 H new ATOM 0 HB3 PRO A 21 18.994 -5.578 -16.591 1.00 0.00 H new ATOM 0 HG2 PRO A 21 18.388 -7.504 -14.854 1.00 0.00 H new ATOM 0 HG3 PRO A 21 19.936 -6.689 -14.750 1.00 0.00 H new ATOM 0 HD2 PRO A 21 17.494 -6.332 -13.021 1.00 0.00 H new ATOM 0 HD3 PRO A 21 19.185 -6.283 -12.562 1.00 0.00 H new ATOM 308 N GLY A 22 17.593 -1.958 -15.040 1.00 0.00 N ATOM 309 CA GLY A 22 16.592 -0.968 -15.391 1.00 0.00 C ATOM 310 C GLY A 22 15.483 -0.870 -14.365 1.00 0.00 C ATOM 311 O GLY A 22 14.309 -0.760 -14.720 1.00 0.00 O ATOM 0 H GLY A 22 18.389 -1.596 -14.514 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.071 0.005 -15.497 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.163 -1.219 -16.361 1.00 0.00 H new ATOM 315 N ALA A 23 15.849 -0.908 -13.090 1.00 0.00 N ATOM 316 CA ALA A 23 14.867 -0.821 -12.018 1.00 0.00 C ATOM 317 C ALA A 23 15.535 -0.640 -10.672 1.00 0.00 C ATOM 318 O ALA A 23 16.365 -1.443 -10.254 1.00 0.00 O ATOM 319 CB ALA A 23 13.973 -2.049 -12.016 1.00 0.00 C ATOM 0 H ALA A 23 16.815 -0.998 -12.774 1.00 0.00 H new ATOM 0 HA ALA A 23 14.248 0.058 -12.199 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.245 -1.968 -11.209 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.451 -2.120 -12.970 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.581 -2.941 -11.868 1.00 0.00 H new ATOM 325 N PRO A 24 15.173 0.444 -9.986 1.00 0.00 N ATOM 326 CA PRO A 24 15.713 0.793 -8.692 1.00 0.00 C ATOM 327 C PRO A 24 14.873 0.262 -7.535 1.00 0.00 C ATOM 328 O PRO A 24 14.382 1.032 -6.717 1.00 0.00 O ATOM 329 CB PRO A 24 15.687 2.323 -8.729 1.00 0.00 C ATOM 330 CG PRO A 24 14.763 2.713 -9.847 1.00 0.00 C ATOM 331 CD PRO A 24 14.207 1.445 -10.429 1.00 0.00 C ATOM 0 HA PRO A 24 16.700 0.363 -8.523 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.337 2.727 -7.779 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.687 2.723 -8.896 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.960 3.351 -9.477 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.298 3.282 -10.607 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.204 1.234 -10.058 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.141 1.492 -11.516 1.00 0.00 H new ATOM 339 N ILE A 25 14.738 -1.060 -7.474 1.00 0.00 N ATOM 340 CA ILE A 25 13.990 -1.739 -6.426 1.00 0.00 C ATOM 341 C ILE A 25 12.951 -0.877 -5.759 1.00 0.00 C ATOM 342 O ILE A 25 12.702 0.238 -6.184 1.00 0.00 O ATOM 343 CB ILE A 25 14.947 -2.322 -5.394 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.849 -3.267 -6.121 1.00 0.00 C ATOM 345 CG2 ILE A 25 14.183 -3.088 -4.347 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.048 -4.109 -7.061 1.00 0.00 C ATOM 0 H ILE A 25 15.150 -1.694 -8.159 1.00 0.00 H new ATOM 0 HA ILE A 25 13.437 -2.541 -6.915 1.00 0.00 H new ATOM 0 HB ILE A 25 15.506 -1.526 -4.902 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.606 -2.710 -6.673 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.376 -3.902 -5.409 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.880 -3.499 -3.616 1.00 0.00 H new ATOM 0 HG22 ILE A 25 13.483 -2.420 -3.845 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.632 -3.901 -4.820 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.710 -4.796 -7.588 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.308 -4.678 -6.499 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.541 -3.468 -7.782 1.00 0.00 H new ATOM 358 N LEU A 26 12.278 -1.431 -4.754 1.00 0.00 N ATOM 359 CA LEU A 26 11.209 -0.711 -4.113 1.00 0.00 C ATOM 360 C LEU A 26 10.946 -1.113 -2.686 1.00 0.00 C ATOM 361 O LEU A 26 11.762 -1.719 -2.001 1.00 0.00 O ATOM 362 CB LEU A 26 9.968 -0.975 -4.922 1.00 0.00 C ATOM 363 CG LEU A 26 10.284 -1.583 -6.275 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.177 -2.501 -6.738 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.549 -0.499 -7.302 1.00 0.00 C ATOM 0 H LEU A 26 12.458 -2.362 -4.379 1.00 0.00 H new ATOM 0 HA LEU A 26 11.495 0.340 -4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.312 -1.646 -4.368 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.423 -0.042 -5.063 1.00 0.00 H new ATOM 0 HG LEU A 26 11.188 -2.182 -6.167 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.435 -2.920 -7.711 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.049 -3.309 -6.017 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.248 -1.937 -6.821 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.774 -0.957 -8.265 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.667 0.134 -7.398 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.397 0.106 -6.982 1.00 0.00 H new ATOM 377 N GLN A 27 9.756 -0.742 -2.279 1.00 0.00 N ATOM 378 CA GLN A 27 9.257 -1.016 -0.938 1.00 0.00 C ATOM 379 C GLN A 27 8.014 -0.182 -0.627 1.00 0.00 C ATOM 380 O GLN A 27 8.076 0.801 0.112 1.00 0.00 O ATOM 381 CB GLN A 27 10.347 -0.747 0.100 1.00 0.00 C ATOM 382 CG GLN A 27 9.811 -0.558 1.509 1.00 0.00 C ATOM 383 CD GLN A 27 10.790 -1.019 2.570 1.00 0.00 C ATOM 384 OE1 GLN A 27 11.975 -1.206 2.298 1.00 0.00 O ATOM 385 NE2 GLN A 27 10.296 -1.206 3.789 1.00 0.00 N ATOM 0 H GLN A 27 9.095 -0.236 -2.869 1.00 0.00 H new ATOM 0 HA GLN A 27 8.977 -2.068 -0.894 1.00 0.00 H new ATOM 0 HB2 GLN A 27 11.053 -1.578 0.097 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.902 0.144 -0.191 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.578 0.495 1.667 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.878 -1.110 1.616 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.306 -1.039 3.969 1.00 0.00 H new ATOM 0 HE22 GLN A 27 10.907 -1.517 4.545 1.00 0.00 H new ATOM 394 N CYS A 28 6.889 -0.596 -1.202 1.00 0.00 N ATOM 395 CA CYS A 28 5.604 0.081 -1.012 1.00 0.00 C ATOM 396 C CYS A 28 5.569 0.839 0.310 1.00 0.00 C ATOM 397 O CYS A 28 5.461 0.232 1.375 1.00 0.00 O ATOM 398 CB CYS A 28 4.451 -0.934 -1.034 1.00 0.00 C ATOM 399 SG CYS A 28 3.801 -1.309 -2.696 1.00 0.00 S ATOM 0 H CYS A 28 6.839 -1.411 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 28 5.486 0.790 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.792 -1.861 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.637 -0.553 -0.417 1.00 0.00 H new ATOM 404 N MET A 29 5.651 2.163 0.244 1.00 0.00 N ATOM 405 CA MET A 29 5.617 2.976 1.457 1.00 0.00 C ATOM 406 C MET A 29 4.826 4.263 1.242 1.00 0.00 C ATOM 407 O MET A 29 4.888 4.874 0.175 1.00 0.00 O ATOM 408 CB MET A 29 7.036 3.298 1.925 1.00 0.00 C ATOM 409 CG MET A 29 7.185 3.337 3.437 1.00 0.00 C ATOM 410 SD MET A 29 8.205 1.989 4.066 1.00 0.00 S ATOM 411 CE MET A 29 6.947 0.854 4.646 1.00 0.00 C ATOM 0 H MET A 29 5.740 2.692 -0.623 1.00 0.00 H new ATOM 0 HA MET A 29 5.113 2.397 2.231 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.721 2.553 1.520 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.335 4.262 1.514 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.626 4.290 3.731 1.00 0.00 H new ATOM 0 HG3 MET A 29 6.198 3.287 3.897 1.00 0.00 H new ATOM 0 HE1 MET A 29 7.422 -0.033 5.065 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.345 1.340 5.414 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.307 0.564 3.813 1.00 0.00 H new ATOM 874 N CYS A 59 -3.401 -0.263 4.074 1.00 0.00 N ATOM 875 CA CYS A 59 -1.973 -0.375 3.806 1.00 0.00 C ATOM 876 C CYS A 59 -1.719 -0.895 2.395 1.00 0.00 C ATOM 877 O CYS A 59 -2.444 -1.758 1.900 1.00 0.00 O ATOM 878 CB CYS A 59 -1.308 -1.291 4.838 1.00 0.00 C ATOM 879 SG CYS A 59 -1.931 -1.074 6.537 1.00 0.00 S ATOM 0 HA CYS A 59 -1.535 0.620 3.884 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.458 -2.328 4.537 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.233 -1.109 4.831 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.113 -0.533 6.500 1.00 0.00 H new ATOM 884 N CYS A 60 -0.687 -0.357 1.752 1.00 0.00 N ATOM 885 CA CYS A 60 -0.335 -0.756 0.394 1.00 0.00 C ATOM 886 C CYS A 60 0.653 -1.919 0.394 1.00 0.00 C ATOM 887 O CYS A 60 1.867 -1.715 0.366 1.00 0.00 O ATOM 888 CB CYS A 60 0.262 0.430 -0.368 1.00 0.00 C ATOM 889 SG CYS A 60 -0.244 2.059 0.274 1.00 0.00 S ATOM 0 H CYS A 60 -0.079 0.358 2.151 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.248 -1.084 -0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.349 0.360 -0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.029 0.358 -1.416 1.00 0.00 H new ATOM 894 N VAL A 61 0.124 -3.138 0.413 1.00 0.00 N ATOM 895 CA VAL A 61 0.957 -4.334 0.403 1.00 0.00 C ATOM 896 C VAL A 61 1.141 -4.843 -1.024 1.00 0.00 C ATOM 897 O VAL A 61 0.262 -5.508 -1.573 1.00 0.00 O ATOM 898 CB VAL A 61 0.349 -5.448 1.280 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.780 -6.823 0.790 1.00 0.00 C ATOM 900 CG2 VAL A 61 0.740 -5.247 2.736 1.00 0.00 C ATOM 0 H VAL A 61 -0.879 -3.323 0.435 1.00 0.00 H new ATOM 0 HA VAL A 61 1.929 -4.064 0.817 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.737 -5.391 1.202 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.338 -7.591 1.425 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.445 -6.965 -0.237 1.00 0.00 H new ATOM 0 HG13 VAL A 61 1.867 -6.900 0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.304 -6.041 3.343 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.826 -5.275 2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.371 -4.281 3.082 1.00 0.00 H new ATOM 910 N ALA A 62 2.284 -4.510 -1.620 1.00 0.00 N ATOM 911 CA ALA A 62 2.596 -4.909 -2.991 1.00 0.00 C ATOM 912 C ALA A 62 1.714 -6.052 -3.472 1.00 0.00 C ATOM 913 O ALA A 62 1.858 -7.191 -3.030 1.00 0.00 O ATOM 914 CB ALA A 62 4.056 -5.306 -3.121 1.00 0.00 C ATOM 0 H ALA A 62 3.016 -3.960 -1.170 1.00 0.00 H new ATOM 0 HA ALA A 62 2.398 -4.041 -3.620 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.263 -5.599 -4.150 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.688 -4.461 -2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.266 -6.144 -2.456 1.00 0.00 H new ATOM 920 N LYS A 63 0.824 -5.744 -4.405 1.00 0.00 N ATOM 921 CA LYS A 63 -0.056 -6.746 -4.977 1.00 0.00 C ATOM 922 C LYS A 63 0.780 -7.832 -5.620 1.00 0.00 C ATOM 923 O LYS A 63 0.458 -9.018 -5.557 1.00 0.00 O ATOM 924 CB LYS A 63 -0.953 -6.109 -6.032 1.00 0.00 C ATOM 925 CG LYS A 63 -2.189 -6.928 -6.354 1.00 0.00 C ATOM 926 CD LYS A 63 -3.072 -6.222 -7.367 1.00 0.00 C ATOM 927 CE LYS A 63 -4.263 -5.559 -6.696 1.00 0.00 C ATOM 928 NZ LYS A 63 -5.316 -5.180 -7.677 1.00 0.00 N ATOM 0 H LYS A 63 0.694 -4.805 -4.781 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.677 -7.172 -4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -1.261 -5.122 -5.687 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.377 -5.962 -6.946 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.891 -7.901 -6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.755 -7.111 -5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.488 -5.472 -7.900 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -3.423 -6.939 -8.109 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.685 -6.237 -5.955 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -3.929 -4.670 -6.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.110 -4.731 -7.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.921 -4.513 -8.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.654 -6.031 -8.170 1.00 0.00 H new ATOM 942 N SER A 64 1.869 -7.397 -6.235 1.00 0.00 N ATOM 943 CA SER A 64 2.790 -8.297 -6.898 1.00 0.00 C ATOM 944 C SER A 64 4.219 -7.836 -6.666 1.00 0.00 C ATOM 945 O SER A 64 4.592 -6.722 -7.027 1.00 0.00 O ATOM 946 CB SER A 64 2.480 -8.370 -8.394 1.00 0.00 C ATOM 947 OG SER A 64 1.087 -8.514 -8.621 1.00 0.00 O ATOM 0 H SER A 64 2.135 -6.414 -6.287 1.00 0.00 H new ATOM 0 HA SER A 64 2.674 -9.297 -6.479 1.00 0.00 H new ATOM 0 HB2 SER A 64 2.841 -7.468 -8.888 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.013 -9.211 -8.838 1.00 0.00 H new ATOM 0 HG SER A 64 0.915 -8.557 -9.585 1.00 0.00 H new ATOM 953 N TYR A 65 5.002 -8.693 -6.032 1.00 0.00 N ATOM 954 CA TYR A 65 6.385 -8.375 -5.713 1.00 0.00 C ATOM 955 C TYR A 65 7.356 -9.122 -6.603 1.00 0.00 C ATOM 956 O TYR A 65 7.057 -10.211 -7.092 1.00 0.00 O ATOM 957 CB TYR A 65 6.680 -8.757 -4.264 1.00 0.00 C ATOM 958 CG TYR A 65 6.095 -10.091 -3.863 1.00 0.00 C ATOM 959 CD1 TYR A 65 6.594 -11.271 -4.397 1.00 0.00 C ATOM 960 CD2 TYR A 65 5.049 -10.173 -2.951 1.00 0.00 C ATOM 961 CE1 TYR A 65 6.069 -12.496 -4.036 1.00 0.00 C ATOM 962 CE2 TYR A 65 4.518 -11.396 -2.585 1.00 0.00 C ATOM 963 CZ TYR A 65 5.032 -12.554 -3.130 1.00 0.00 C ATOM 964 OH TYR A 65 4.508 -13.773 -2.769 1.00 0.00 O ATOM 0 H TYR A 65 4.702 -9.619 -5.727 1.00 0.00 H new ATOM 0 HA TYR A 65 6.515 -7.304 -5.871 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.760 -8.783 -4.116 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.286 -7.983 -3.605 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.407 -11.230 -5.107 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.645 -9.268 -2.522 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.469 -13.404 -4.462 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.705 -11.444 -1.876 1.00 0.00 H new ATOM 0 HH TYR A 65 3.785 -13.639 -2.121 1.00 0.00 H new ATOM 974 N ASN A 66 8.548 -8.564 -6.755 1.00 0.00 N ATOM 975 CA ASN A 66 9.585 -9.230 -7.526 1.00 0.00 C ATOM 976 C ASN A 66 10.807 -9.309 -6.651 1.00 0.00 C ATOM 977 O ASN A 66 11.949 -9.330 -7.107 1.00 0.00 O ATOM 978 CB ASN A 66 9.881 -8.496 -8.830 1.00 0.00 C ATOM 979 CG ASN A 66 9.807 -9.405 -10.041 1.00 0.00 C ATOM 980 OD1 ASN A 66 8.741 -9.593 -10.627 1.00 0.00 O ATOM 981 ND2 ASN A 66 10.943 -9.978 -10.422 1.00 0.00 N ATOM 0 H ASN A 66 8.818 -7.663 -6.360 1.00 0.00 H new ATOM 0 HA ASN A 66 9.256 -10.228 -7.815 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.171 -7.678 -8.951 1.00 0.00 H new ATOM 0 HB3 ASN A 66 10.874 -8.051 -8.775 1.00 0.00 H new ATOM 0 HD21 ASN A 66 10.954 -10.602 -11.229 1.00 0.00 H new ATOM 0 HD22 ASN A 66 11.804 -9.795 -9.907 1.00 0.00 H new ATOM 988 N ARG A 67 10.495 -9.328 -5.372 1.00 0.00 N ATOM 989 CA ARG A 67 11.469 -9.382 -4.296 1.00 0.00 C ATOM 990 C ARG A 67 12.889 -9.481 -4.822 1.00 0.00 C ATOM 991 O ARG A 67 13.231 -10.372 -5.600 1.00 0.00 O ATOM 992 CB ARG A 67 11.143 -10.538 -3.365 1.00 0.00 C ATOM 993 CG ARG A 67 11.233 -10.183 -1.892 1.00 0.00 C ATOM 994 CD ARG A 67 11.873 -11.305 -1.090 1.00 0.00 C ATOM 995 NE ARG A 67 11.117 -12.552 -1.197 1.00 0.00 N ATOM 996 CZ ARG A 67 11.047 -13.461 -0.227 1.00 0.00 C ATOM 997 NH1 ARG A 67 11.686 -13.269 0.919 1.00 0.00 N ATOM 998 NH2 ARG A 67 10.335 -14.566 -0.404 1.00 0.00 N ATOM 0 H ARG A 67 9.531 -9.306 -5.040 1.00 0.00 H new ATOM 0 HA ARG A 67 11.409 -8.450 -3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 67 10.136 -10.894 -3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.825 -11.363 -3.573 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.815 -9.269 -1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 67 10.235 -9.979 -1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.892 -11.467 -1.442 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.940 -11.010 -0.043 1.00 0.00 H new ATOM 0 HE ARG A 67 10.614 -12.736 -2.065 1.00 0.00 H new ATOM 0 HH11 ARG A 67 12.235 -12.421 1.061 1.00 0.00 H new ATOM 0 HH12 ARG A 67 11.629 -13.969 1.658 1.00 0.00 H new ATOM 0 HH21 ARG A 67 9.841 -14.719 -1.283 1.00 0.00 H new ATOM 0 HH22 ARG A 67 10.281 -15.263 0.339 1.00 0.00 H new ATOM 1012 N VAL A 68 13.700 -8.535 -4.390 1.00 0.00 N ATOM 1013 CA VAL A 68 15.091 -8.455 -4.803 1.00 0.00 C ATOM 1014 C VAL A 68 16.013 -8.291 -3.604 1.00 0.00 C ATOM 1015 O VAL A 68 16.844 -7.385 -3.566 1.00 0.00 O ATOM 1016 CB VAL A 68 15.305 -7.269 -5.759 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.246 -7.246 -6.845 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.296 -5.957 -4.991 1.00 0.00 C ATOM 0 H VAL A 68 13.415 -7.800 -3.743 1.00 0.00 H new ATOM 0 HA VAL A 68 15.331 -9.388 -5.313 1.00 0.00 H new ATOM 0 HB VAL A 68 16.279 -7.393 -6.233 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.421 -6.398 -7.506 1.00 0.00 H new ATOM 0 HG12 VAL A 68 14.295 -8.171 -7.420 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.260 -7.153 -6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.449 -5.129 -5.683 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.337 -5.837 -4.488 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.096 -5.963 -4.251 1.00 0.00 H new ATOM 1028 N THR A 69 15.854 -9.169 -2.627 1.00 0.00 N ATOM 1029 CA THR A 69 16.659 -9.124 -1.417 1.00 0.00 C ATOM 1030 C THR A 69 18.001 -8.445 -1.662 1.00 0.00 C ATOM 1031 O THR A 69 18.812 -8.904 -2.467 1.00 0.00 O ATOM 1032 CB THR A 69 16.896 -10.528 -0.868 1.00 0.00 C ATOM 1033 OG1 THR A 69 15.735 -11.025 -0.225 1.00 0.00 O ATOM 1034 CG2 THR A 69 18.033 -10.575 0.127 1.00 0.00 C ATOM 0 H THR A 69 15.171 -9.926 -2.649 1.00 0.00 H new ATOM 0 HA THR A 69 16.101 -8.540 -0.685 1.00 0.00 H new ATOM 0 HB THR A 69 17.151 -11.145 -1.730 1.00 0.00 H new ATOM 0 HG1 THR A 69 15.542 -10.482 0.567 1.00 0.00 H new ATOM 0 HG21 THR A 69 18.160 -11.596 0.487 1.00 0.00 H new ATOM 0 HG22 THR A 69 18.953 -10.244 -0.355 1.00 0.00 H new ATOM 0 HG23 THR A 69 17.808 -9.919 0.968 1.00 0.00 H new ATOM 1042 N VAL A 70 18.222 -7.354 -0.948 1.00 0.00 N ATOM 1043 CA VAL A 70 19.466 -6.593 -1.057 1.00 0.00 C ATOM 1044 C VAL A 70 20.328 -6.755 0.175 1.00 0.00 C ATOM 1045 O VAL A 70 20.184 -7.702 0.948 1.00 0.00 O ATOM 1046 CB VAL A 70 19.224 -5.085 -1.234 1.00 0.00 C ATOM 1047 CG1 VAL A 70 20.114 -4.520 -2.335 1.00 0.00 C ATOM 1048 CG2 VAL A 70 17.756 -4.792 -1.508 1.00 0.00 C ATOM 0 H VAL A 70 17.554 -6.969 -0.280 1.00 0.00 H new ATOM 0 HA VAL A 70 19.965 -6.995 -1.939 1.00 0.00 H new ATOM 0 HB VAL A 70 19.489 -4.590 -0.300 1.00 0.00 H new ATOM 0 HG11 VAL A 70 19.926 -3.452 -2.443 1.00 0.00 H new ATOM 0 HG12 VAL A 70 21.160 -4.680 -2.075 1.00 0.00 H new ATOM 0 HG13 VAL A 70 19.893 -5.024 -3.276 1.00 0.00 H new ATOM 0 HG21 VAL A 70 17.616 -3.718 -1.629 1.00 0.00 H new ATOM 0 HG22 VAL A 70 17.447 -5.303 -2.420 1.00 0.00 H new ATOM 0 HG23 VAL A 70 17.152 -5.145 -0.672 1.00 0.00 H new ATOM 1058 N MET A 71 21.226 -5.800 0.328 1.00 0.00 N ATOM 1059 CA MET A 71 22.154 -5.762 1.441 1.00 0.00 C ATOM 1060 C MET A 71 21.605 -6.492 2.662 1.00 0.00 C ATOM 1061 O MET A 71 20.395 -6.525 2.889 1.00 0.00 O ATOM 1062 CB MET A 71 22.480 -4.313 1.804 1.00 0.00 C ATOM 1063 CG MET A 71 21.283 -3.379 1.714 1.00 0.00 C ATOM 1064 SD MET A 71 21.326 -2.075 2.958 1.00 0.00 S ATOM 1065 CE MET A 71 22.638 -1.039 2.315 1.00 0.00 C ATOM 0 H MET A 71 21.332 -5.022 -0.323 1.00 0.00 H new ATOM 0 HA MET A 71 23.064 -6.274 1.128 1.00 0.00 H new ATOM 0 HB2 MET A 71 22.879 -4.282 2.818 1.00 0.00 H new ATOM 0 HB3 MET A 71 23.265 -3.949 1.141 1.00 0.00 H new ATOM 0 HG2 MET A 71 21.252 -2.929 0.722 1.00 0.00 H new ATOM 0 HG3 MET A 71 20.366 -3.957 1.830 1.00 0.00 H new ATOM 0 HE1 MET A 71 23.337 -0.798 3.116 1.00 0.00 H new ATOM 0 HE2 MET A 71 23.164 -1.569 1.521 1.00 0.00 H new ATOM 0 HE3 MET A 71 22.212 -0.118 1.916 1.00 0.00 H new ATOM 1075 N GLY A 72 22.507 -7.073 3.446 1.00 0.00 N ATOM 1076 CA GLY A 72 22.103 -7.793 4.639 1.00 0.00 C ATOM 1077 C GLY A 72 20.869 -8.641 4.419 1.00 0.00 C ATOM 1078 O GLY A 72 20.131 -8.931 5.360 1.00 0.00 O ATOM 0 H GLY A 72 23.513 -7.058 3.276 1.00 0.00 H new ATOM 0 HA2 GLY A 72 22.923 -8.431 4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 72 21.911 -7.080 5.441 1.00 0.00 H new ATOM 1082 N GLY A 73 20.641 -9.040 3.174 1.00 0.00 N ATOM 1083 CA GLY A 73 19.485 -9.854 2.862 1.00 0.00 C ATOM 1084 C GLY A 73 18.187 -9.088 3.009 1.00 0.00 C ATOM 1085 O GLY A 73 17.180 -9.638 3.454 1.00 0.00 O ATOM 0 H GLY A 73 21.236 -8.814 2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 73 19.571 -10.227 1.841 1.00 0.00 H new ATOM 0 HA3 GLY A 73 19.468 -10.724 3.519 1.00 0.00 H new ATOM 1089 N PHE A 74 18.209 -7.812 2.634 1.00 0.00 N ATOM 1090 CA PHE A 74 17.022 -6.970 2.725 1.00 0.00 C ATOM 1091 C PHE A 74 15.892 -7.543 1.885 1.00 0.00 C ATOM 1092 O PHE A 74 16.023 -8.620 1.306 1.00 0.00 O ATOM 1093 CB PHE A 74 17.338 -5.544 2.269 1.00 0.00 C ATOM 1094 CG PHE A 74 17.587 -4.597 3.406 1.00 0.00 C ATOM 1095 CD1 PHE A 74 18.019 -5.071 4.634 1.00 0.00 C ATOM 1096 CD2 PHE A 74 17.390 -3.236 3.249 1.00 0.00 C ATOM 1097 CE1 PHE A 74 18.249 -4.204 5.685 1.00 0.00 C ATOM 1098 CE2 PHE A 74 17.618 -2.363 4.296 1.00 0.00 C ATOM 1099 CZ PHE A 74 18.049 -2.848 5.515 1.00 0.00 C ATOM 0 H PHE A 74 19.034 -7.340 2.265 1.00 0.00 H new ATOM 0 HA PHE A 74 16.705 -6.944 3.768 1.00 0.00 H new ATOM 0 HB2 PHE A 74 18.216 -5.563 1.623 1.00 0.00 H new ATOM 0 HB3 PHE A 74 16.508 -5.170 1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 74 18.178 -6.130 4.771 1.00 0.00 H new ATOM 0 HD2 PHE A 74 17.054 -2.852 2.297 1.00 0.00 H new ATOM 0 HE1 PHE A 74 18.585 -4.586 6.638 1.00 0.00 H new ATOM 0 HE2 PHE A 74 17.459 -1.303 4.161 1.00 0.00 H new ATOM 0 HZ PHE A 74 18.229 -2.168 6.334 1.00 0.00 H new ATOM 1109 N LYS A 75 14.785 -6.815 1.823 1.00 0.00 N ATOM 1110 CA LYS A 75 13.631 -7.251 1.051 1.00 0.00 C ATOM 1111 C LYS A 75 12.826 -6.059 0.544 1.00 0.00 C ATOM 1112 O LYS A 75 12.599 -5.090 1.269 1.00 0.00 O ATOM 1113 CB LYS A 75 12.736 -8.164 1.894 1.00 0.00 C ATOM 1114 CG LYS A 75 13.451 -9.384 2.453 1.00 0.00 C ATOM 1115 CD LYS A 75 13.819 -9.192 3.916 1.00 0.00 C ATOM 1116 CE LYS A 75 13.170 -10.247 4.799 1.00 0.00 C ATOM 1117 NZ LYS A 75 13.525 -11.627 4.370 1.00 0.00 N ATOM 0 H LYS A 75 14.663 -5.921 2.298 1.00 0.00 H new ATOM 0 HA LYS A 75 13.998 -7.809 0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 75 12.322 -7.587 2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.895 -8.496 1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 75 12.812 -10.261 2.349 1.00 0.00 H new ATOM 0 HG3 LYS A 75 14.353 -9.577 1.872 1.00 0.00 H new ATOM 0 HD2 LYS A 75 14.902 -9.238 4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 75 13.507 -8.200 4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 75 13.482 -10.097 5.833 1.00 0.00 H new ATOM 0 HE3 LYS A 75 12.087 -10.126 4.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 13.526 -12.258 5.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 12.827 -11.965 3.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 14.470 -11.623 3.936 1.00 0.00 H new ATOM 1131 N VAL A 76 12.402 -6.144 -0.709 1.00 0.00 N ATOM 1132 CA VAL A 76 11.619 -5.086 -1.340 1.00 0.00 C ATOM 1133 C VAL A 76 10.554 -5.680 -2.199 1.00 0.00 C ATOM 1134 O VAL A 76 9.966 -5.005 -3.044 1.00 0.00 O ATOM 1135 CB VAL A 76 12.501 -4.224 -2.251 1.00 0.00 C ATOM 1136 CG1 VAL A 76 13.497 -3.420 -1.427 1.00 0.00 C ATOM 1137 CG2 VAL A 76 13.213 -5.165 -3.208 1.00 0.00 C ATOM 0 H VAL A 76 12.589 -6.943 -1.316 1.00 0.00 H new ATOM 0 HA VAL A 76 11.189 -4.480 -0.543 1.00 0.00 H new ATOM 0 HB VAL A 76 11.899 -3.505 -2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 76 14.114 -2.815 -2.091 1.00 0.00 H new ATOM 0 HG12 VAL A 76 12.958 -2.769 -0.739 1.00 0.00 H new ATOM 0 HG13 VAL A 76 14.133 -4.100 -0.860 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.853 -4.589 -3.876 1.00 0.00 H new ATOM 0 HG22 VAL A 76 13.821 -5.869 -2.641 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.476 -5.713 -3.795 1.00 0.00 H new ATOM 1147 N GLU A 77 10.339 -6.953 -1.988 1.00 0.00 N ATOM 1148 CA GLU A 77 9.364 -7.695 -2.768 1.00 0.00 C ATOM 1149 C GLU A 77 9.211 -6.995 -4.106 1.00 0.00 C ATOM 1150 O GLU A 77 8.110 -6.823 -4.621 1.00 0.00 O ATOM 1151 CB GLU A 77 8.032 -7.759 -2.021 1.00 0.00 C ATOM 1152 CG GLU A 77 8.074 -7.098 -0.656 1.00 0.00 C ATOM 1153 CD GLU A 77 8.750 -7.961 0.393 1.00 0.00 C ATOM 1154 OE1 GLU A 77 9.718 -8.669 0.045 1.00 0.00 O ATOM 1155 OE2 GLU A 77 8.311 -7.928 1.562 1.00 0.00 O ATOM 0 H GLU A 77 10.825 -7.505 -1.281 1.00 0.00 H new ATOM 0 HA GLU A 77 9.696 -8.721 -2.927 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.262 -7.279 -2.625 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.740 -8.803 -1.902 1.00 0.00 H new ATOM 0 HG2 GLU A 77 8.602 -6.147 -0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.057 -6.873 -0.335 1.00 0.00 H new ATOM 1162 N ASN A 78 10.357 -6.557 -4.627 1.00 0.00 N ATOM 1163 CA ASN A 78 10.434 -5.809 -5.872 1.00 0.00 C ATOM 1164 C ASN A 78 9.028 -5.500 -6.342 1.00 0.00 C ATOM 1165 O ASN A 78 8.559 -6.015 -7.355 1.00 0.00 O ATOM 1166 CB ASN A 78 11.190 -6.600 -6.921 1.00 0.00 C ATOM 1167 CG ASN A 78 11.733 -5.717 -8.015 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.942 -5.578 -8.191 1.00 0.00 O ATOM 1169 ND2 ASN A 78 10.832 -5.112 -8.762 1.00 0.00 N ATOM 0 H ASN A 78 11.264 -6.715 -4.189 1.00 0.00 H new ATOM 0 HA ASN A 78 10.975 -4.877 -5.708 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.012 -7.136 -6.447 1.00 0.00 H new ATOM 0 HB3 ASN A 78 10.529 -7.350 -7.356 1.00 0.00 H new ATOM 0 HD21 ASN A 78 11.128 -4.499 -9.522 1.00 0.00 H new ATOM 0 HD22 ASN A 78 9.839 -5.256 -8.580 1.00 0.00 H new ATOM 1176 N HIS A 79 8.346 -4.713 -5.533 1.00 0.00 N ATOM 1177 CA HIS A 79 6.955 -4.373 -5.768 1.00 0.00 C ATOM 1178 C HIS A 79 6.634 -4.032 -7.205 1.00 0.00 C ATOM 1179 O HIS A 79 6.959 -2.963 -7.716 1.00 0.00 O ATOM 1180 CB HIS A 79 6.508 -3.273 -4.819 1.00 0.00 C ATOM 1181 CG HIS A 79 6.641 -3.726 -3.414 1.00 0.00 C ATOM 1182 ND1 HIS A 79 6.269 -3.005 -2.313 1.00 0.00 N ATOM 1183 CD2 HIS A 79 7.141 -4.887 -2.959 1.00 0.00 C ATOM 1184 CE1 HIS A 79 6.556 -3.738 -1.229 1.00 0.00 C ATOM 1185 NE2 HIS A 79 7.087 -4.896 -1.569 1.00 0.00 N ATOM 0 H HIS A 79 8.741 -4.290 -4.693 1.00 0.00 H new ATOM 0 HA HIS A 79 6.383 -5.277 -5.560 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.109 -2.378 -4.979 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.472 -3.003 -5.025 1.00 0.00 H new ATOM 0 HD1 HIS A 79 5.848 -2.076 -2.317 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.524 -5.687 -3.575 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.376 -3.422 -0.212 1.00 0.00 H new ATOM 1193 N THR A 80 5.947 -4.962 -7.831 1.00 0.00 N ATOM 1194 CA THR A 80 5.509 -4.803 -9.208 1.00 0.00 C ATOM 1195 C THR A 80 4.103 -4.219 -9.225 1.00 0.00 C ATOM 1196 O THR A 80 3.642 -3.694 -10.239 1.00 0.00 O ATOM 1197 CB THR A 80 5.536 -6.146 -9.934 1.00 0.00 C ATOM 1198 OG1 THR A 80 4.239 -6.708 -9.998 1.00 0.00 O ATOM 1199 CG2 THR A 80 6.444 -7.154 -9.271 1.00 0.00 C ATOM 0 H THR A 80 5.675 -5.848 -7.405 1.00 0.00 H new ATOM 0 HA THR A 80 6.187 -4.124 -9.725 1.00 0.00 H new ATOM 0 HB THR A 80 5.918 -5.933 -10.932 1.00 0.00 H new ATOM 0 HG1 THR A 80 4.278 -7.567 -10.468 1.00 0.00 H new ATOM 0 HG21 THR A 80 6.422 -8.088 -9.832 1.00 0.00 H new ATOM 0 HG22 THR A 80 7.463 -6.768 -9.250 1.00 0.00 H new ATOM 0 HG23 THR A 80 6.104 -7.335 -8.251 1.00 0.00 H new ATOM 1207 N ALA A 81 3.433 -4.312 -8.078 1.00 0.00 N ATOM 1208 CA ALA A 81 2.083 -3.793 -7.927 1.00 0.00 C ATOM 1209 C ALA A 81 1.759 -3.609 -6.451 1.00 0.00 C ATOM 1210 O ALA A 81 2.247 -4.361 -5.610 1.00 0.00 O ATOM 1211 CB ALA A 81 1.078 -4.730 -8.583 1.00 0.00 C ATOM 0 H ALA A 81 3.810 -4.746 -7.236 1.00 0.00 H new ATOM 0 HA ALA A 81 2.020 -2.824 -8.422 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.072 -4.328 -8.461 1.00 0.00 H new ATOM 0 HB2 ALA A 81 1.306 -4.822 -9.645 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.135 -5.712 -8.113 1.00 0.00 H new ATOM 1217 N CYS A 82 0.945 -2.608 -6.134 1.00 0.00 N ATOM 1218 CA CYS A 82 0.575 -2.344 -4.746 1.00 0.00 C ATOM 1219 C CYS A 82 -0.940 -2.263 -4.588 1.00 0.00 C ATOM 1220 O CYS A 82 -1.658 -1.957 -5.540 1.00 0.00 O ATOM 1221 CB CYS A 82 1.216 -1.041 -4.258 1.00 0.00 C ATOM 1222 SG CYS A 82 1.790 -1.092 -2.526 1.00 0.00 S ATOM 0 H CYS A 82 0.531 -1.969 -6.813 1.00 0.00 H new ATOM 0 HA CYS A 82 0.943 -3.172 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 82 2.062 -0.802 -4.902 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.494 -0.231 -4.366 1.00 0.00 H new ATOM 1227 N HIS A 83 -1.418 -2.531 -3.378 1.00 0.00 N ATOM 1228 CA HIS A 83 -2.847 -2.479 -3.087 1.00 0.00 C ATOM 1229 C HIS A 83 -3.081 -2.093 -1.629 1.00 0.00 C ATOM 1230 O HIS A 83 -2.472 -2.659 -0.722 1.00 0.00 O ATOM 1231 CB HIS A 83 -3.510 -3.825 -3.397 1.00 0.00 C ATOM 1232 CG HIS A 83 -3.366 -4.837 -2.304 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -2.364 -5.046 -1.419 1.00 0.00 N flip ATOM 1234 CD2 HIS A 83 -4.324 -5.790 -2.027 1.00 0.00 C flip ATOM 1235 CE1 HIS A 83 -2.732 -6.110 -0.632 1.00 0.00 C flip ATOM 1236 NE2 HIS A 83 -3.918 -6.540 -1.018 1.00 0.00 N flip ATOM 0 H HIS A 83 -0.836 -2.787 -2.581 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.299 -1.719 -3.724 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.570 -3.661 -3.590 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.078 -4.229 -4.313 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -1.497 -4.513 -1.349 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -5.260 -5.905 -2.553 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.145 -6.527 0.173 1.00 0.00 H new ATOM 1245 N CYS A 84 -3.956 -1.119 -1.409 1.00 0.00 N ATOM 1246 CA CYS A 84 -4.254 -0.654 -0.058 1.00 0.00 C ATOM 1247 C CYS A 84 -5.124 -1.656 0.689 1.00 0.00 C ATOM 1248 O CYS A 84 -5.513 -2.688 0.141 1.00 0.00 O ATOM 1249 CB CYS A 84 -4.945 0.708 -0.101 1.00 0.00 C ATOM 1250 SG CYS A 84 -4.129 1.981 0.914 1.00 0.00 S ATOM 0 H CYS A 84 -4.471 -0.637 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 84 -3.309 -0.556 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -4.985 1.052 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -5.975 0.593 0.237 1.00 0.00 H new ATOM 0 HG CYS A 84 -2.851 1.973 0.676 1.00 0.00 H new