USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 313 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= 0.0922 USER MOD Single : A 13 GLN : amide:sc= -5.59! C(o=-5.6!,f=-7.1!) USER MOD Single : A 15 ASN :FLIP amide:sc= -19.1! C(o=-25!,f=-19!) USER MOD Single : A 19 SER OG : rot -11:sc= 0.332! USER MOD Single : A 20 GLN : amide:sc=-0.00291 X(o=-0.0029,f=-0.11) USER MOD Single : A 27 GLN : amide:sc= -0.0364 X(o=-0.036,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.0216 X(o=-0.022,f=-0.15) USER MOD Single : A 69 THR OG1 : rot -56:sc= 0.232 USER MOD Single : A 71 MET CE :methyl -164:sc= -0.495 (180deg=-1.09) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.57! C(o=-7.6!,f=-11!) USER MOD Single : A 79 HIS : no HD1:sc= -15.1! C(o=-15!,f=-15!) USER MOD Single : A 80 THR OG1 : rot -40:sc= -6.3! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -9.16! C(o=-12!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.964 -2.081 -3.022 1.00 0.00 N ATOM 134 CA THR A 11 0.013 -2.307 -1.967 1.00 0.00 C ATOM 135 C THR A 11 1.379 -1.839 -2.415 1.00 0.00 C ATOM 136 O THR A 11 1.526 -1.265 -3.491 1.00 0.00 O ATOM 137 CB THR A 11 0.075 -3.781 -1.572 1.00 0.00 C ATOM 138 OG1 THR A 11 1.027 -3.981 -0.542 1.00 0.00 O ATOM 139 CG2 THR A 11 0.447 -4.693 -2.718 1.00 0.00 C ATOM 0 HA THR A 11 -0.299 -1.734 -1.094 1.00 0.00 H new ATOM 0 HB THR A 11 -0.932 -4.034 -1.239 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.053 -4.930 -0.300 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.473 -5.725 -2.368 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.292 -4.598 -3.513 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.429 -4.415 -3.100 1.00 0.00 H new ATOM 147 N LEU A 12 2.373 -2.083 -1.584 1.00 0.00 N ATOM 148 CA LEU A 12 3.729 -1.675 -1.894 1.00 0.00 C ATOM 149 C LEU A 12 4.393 -2.637 -2.853 1.00 0.00 C ATOM 150 O LEU A 12 4.285 -3.855 -2.713 1.00 0.00 O ATOM 151 CB LEU A 12 4.548 -1.566 -0.622 1.00 0.00 C ATOM 152 CG LEU A 12 4.128 -0.430 0.293 1.00 0.00 C ATOM 153 CD1 LEU A 12 2.649 -0.544 0.619 1.00 0.00 C ATOM 154 CD2 LEU A 12 4.963 -0.449 1.561 1.00 0.00 C ATOM 0 H LEU A 12 2.267 -2.561 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 12 3.679 -0.699 -2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.474 -2.505 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.597 -1.434 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 12 4.295 0.520 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.357 0.275 1.276 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.069 -0.495 -0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.459 -1.494 1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.655 0.369 2.212 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.818 -1.398 2.078 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.016 -0.332 1.305 1.00 0.00 H new ATOM 166 N GLN A 13 5.087 -2.076 -3.825 1.00 0.00 N ATOM 167 CA GLN A 13 5.783 -2.881 -4.814 1.00 0.00 C ATOM 168 C GLN A 13 7.277 -2.689 -4.721 1.00 0.00 C ATOM 169 O GLN A 13 7.927 -2.242 -5.664 1.00 0.00 O ATOM 170 CB GLN A 13 5.323 -2.544 -6.208 1.00 0.00 C ATOM 171 CG GLN A 13 4.072 -3.291 -6.629 1.00 0.00 C ATOM 172 CD GLN A 13 3.783 -3.169 -8.113 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.460 -2.433 -8.830 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.772 -3.892 -8.580 1.00 0.00 N ATOM 0 H GLN A 13 5.185 -1.069 -3.952 1.00 0.00 H new ATOM 0 HA GLN A 13 5.546 -3.924 -4.603 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.135 -1.472 -6.271 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.125 -2.769 -6.911 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.180 -4.344 -6.370 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.220 -2.910 -6.066 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.238 -4.489 -7.949 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.530 -3.850 -9.570 1.00 0.00 H new ATOM 183 N GLU A 14 7.789 -3.028 -3.563 1.00 0.00 N ATOM 184 CA GLU A 14 9.212 -2.913 -3.254 1.00 0.00 C ATOM 185 C GLU A 14 9.987 -2.299 -4.400 1.00 0.00 C ATOM 186 O GLU A 14 10.007 -2.805 -5.522 1.00 0.00 O ATOM 187 CB GLU A 14 9.817 -4.261 -2.900 1.00 0.00 C ATOM 188 CG GLU A 14 11.199 -4.160 -2.268 1.00 0.00 C ATOM 189 CD GLU A 14 11.933 -5.488 -2.275 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.179 -6.023 -3.376 1.00 0.00 O ATOM 191 OE2 GLU A 14 12.256 -5.997 -1.181 1.00 0.00 O ATOM 0 H GLU A 14 7.231 -3.397 -2.793 1.00 0.00 H new ATOM 0 HA GLU A 14 9.287 -2.254 -2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.149 -4.781 -2.213 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.882 -4.869 -3.802 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.789 -3.418 -2.806 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.102 -3.806 -1.242 1.00 0.00 H new ATOM 198 N ASN A 15 10.620 -1.202 -4.082 1.00 0.00 N ATOM 199 CA ASN A 15 11.417 -0.448 -5.030 1.00 0.00 C ATOM 200 C ASN A 15 12.431 -1.325 -5.753 1.00 0.00 C ATOM 201 O ASN A 15 13.382 -1.819 -5.146 1.00 0.00 O ATOM 202 CB ASN A 15 12.133 0.666 -4.294 1.00 0.00 C ATOM 203 CG ASN A 15 11.974 2.003 -4.972 1.00 0.00 C ATOM 204 OD1 ASN A 15 12.589 3.019 -4.393 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 11.308 2.122 -6.000 1.00 0.00 N flip ATOM 0 H ASN A 15 10.601 -0.796 -3.146 1.00 0.00 H new ATOM 0 HA ASN A 15 10.748 -0.038 -5.786 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.748 0.731 -3.276 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.193 0.424 -4.219 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.852 1.307 -6.409 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.212 3.036 -6.443 1.00 0.00 H new ATOM 212 N PRO A 16 12.255 -1.516 -7.072 1.00 0.00 N ATOM 213 CA PRO A 16 13.174 -2.318 -7.877 1.00 0.00 C ATOM 214 C PRO A 16 14.426 -1.532 -8.250 1.00 0.00 C ATOM 215 O PRO A 16 15.152 -1.891 -9.178 1.00 0.00 O ATOM 216 CB PRO A 16 12.349 -2.644 -9.118 1.00 0.00 C ATOM 217 CG PRO A 16 11.422 -1.485 -9.271 1.00 0.00 C ATOM 218 CD PRO A 16 11.158 -0.954 -7.882 1.00 0.00 C ATOM 0 HA PRO A 16 13.536 -3.201 -7.350 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.984 -2.762 -9.996 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.799 -3.577 -8.994 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.866 -0.715 -9.902 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.493 -1.793 -9.751 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.165 0.136 -7.863 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.184 -1.273 -7.511 1.00 0.00 H new ATOM 226 N PHE A 17 14.664 -0.452 -7.514 1.00 0.00 N ATOM 227 CA PHE A 17 15.816 0.408 -7.742 1.00 0.00 C ATOM 228 C PHE A 17 16.630 0.556 -6.467 1.00 0.00 C ATOM 229 O PHE A 17 17.830 0.287 -6.439 1.00 0.00 O ATOM 230 CB PHE A 17 15.351 1.787 -8.203 1.00 0.00 C ATOM 231 CG PHE A 17 16.451 2.808 -8.243 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.861 3.448 -7.084 1.00 0.00 C ATOM 233 CD2 PHE A 17 17.072 3.130 -9.438 1.00 0.00 C ATOM 234 CE1 PHE A 17 17.872 4.390 -7.117 1.00 0.00 C ATOM 235 CE2 PHE A 17 18.084 4.071 -9.478 1.00 0.00 C ATOM 236 CZ PHE A 17 18.484 4.701 -8.315 1.00 0.00 C ATOM 0 H PHE A 17 14.065 -0.150 -6.745 1.00 0.00 H new ATOM 0 HA PHE A 17 16.439 -0.047 -8.512 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.911 1.700 -9.196 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.564 2.138 -7.535 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.385 3.208 -6.145 1.00 0.00 H new ATOM 0 HD2 PHE A 17 16.762 2.640 -10.349 1.00 0.00 H new ATOM 0 HE1 PHE A 17 18.183 4.882 -6.207 1.00 0.00 H new ATOM 0 HE2 PHE A 17 18.561 4.313 -10.416 1.00 0.00 H new ATOM 0 HZ PHE A 17 19.275 5.436 -8.343 1.00 0.00 H new ATOM 246 N PHE A 18 15.954 0.992 -5.413 1.00 0.00 N ATOM 247 CA PHE A 18 16.588 1.193 -4.119 1.00 0.00 C ATOM 248 C PHE A 18 16.894 -0.143 -3.452 1.00 0.00 C ATOM 249 O PHE A 18 17.677 -0.210 -2.506 1.00 0.00 O ATOM 250 CB PHE A 18 15.672 2.016 -3.217 1.00 0.00 C ATOM 251 CG PHE A 18 16.341 3.213 -2.603 1.00 0.00 C ATOM 252 CD1 PHE A 18 16.666 4.313 -3.378 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.651 3.234 -1.253 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.288 5.413 -2.819 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.270 4.332 -0.687 1.00 0.00 C ATOM 256 CZ PHE A 18 17.592 5.423 -1.472 1.00 0.00 C ATOM 0 H PHE A 18 14.959 1.215 -5.431 1.00 0.00 H new ATOM 0 HA PHE A 18 17.525 1.727 -4.275 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.811 2.350 -3.797 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.291 1.376 -2.421 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.431 4.311 -4.432 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.406 2.382 -0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.536 6.264 -3.435 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.502 4.338 0.368 1.00 0.00 H new ATOM 0 HZ PHE A 18 18.080 6.281 -1.033 1.00 0.00 H new ATOM 266 N SER A 19 16.267 -1.203 -3.949 1.00 0.00 N ATOM 267 CA SER A 19 16.473 -2.534 -3.395 1.00 0.00 C ATOM 268 C SER A 19 17.963 -2.833 -3.254 1.00 0.00 C ATOM 269 O SER A 19 18.584 -3.391 -4.159 1.00 0.00 O ATOM 270 CB SER A 19 15.807 -3.587 -4.283 1.00 0.00 C ATOM 271 OG SER A 19 16.692 -4.043 -5.291 1.00 0.00 O ATOM 0 H SER A 19 15.614 -1.166 -4.732 1.00 0.00 H new ATOM 0 HA SER A 19 16.018 -2.568 -2.405 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.483 -4.429 -3.672 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.914 -3.165 -4.744 1.00 0.00 H new ATOM 0 HG SER A 19 17.485 -3.468 -5.314 1.00 0.00 H new ATOM 277 N GLN A 20 18.534 -2.456 -2.115 1.00 0.00 N ATOM 278 CA GLN A 20 19.953 -2.682 -1.862 1.00 0.00 C ATOM 279 C GLN A 20 20.155 -3.684 -0.732 1.00 0.00 C ATOM 280 O GLN A 20 19.253 -3.918 0.071 1.00 0.00 O ATOM 281 CB GLN A 20 20.651 -1.363 -1.518 1.00 0.00 C ATOM 282 CG GLN A 20 20.230 -0.201 -2.401 1.00 0.00 C ATOM 283 CD GLN A 20 21.403 0.655 -2.841 1.00 0.00 C ATOM 284 OE1 GLN A 20 22.393 0.148 -3.368 1.00 0.00 O ATOM 285 NE2 GLN A 20 21.294 1.961 -2.626 1.00 0.00 N ATOM 0 H GLN A 20 18.037 -1.993 -1.354 1.00 0.00 H new ATOM 0 HA GLN A 20 20.393 -3.093 -2.771 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.442 -1.112 -0.478 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.729 -1.500 -1.602 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.716 -0.587 -3.282 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.515 0.420 -1.861 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.454 2.337 -2.186 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.050 2.588 -2.901 1.00 0.00 H new ATOM 294 N PRO A 21 21.350 -4.289 -0.661 1.00 0.00 N ATOM 295 CA PRO A 21 21.681 -5.273 0.375 1.00 0.00 C ATOM 296 C PRO A 21 21.463 -4.724 1.782 1.00 0.00 C ATOM 297 O PRO A 21 22.416 -4.526 2.536 1.00 0.00 O ATOM 298 CB PRO A 21 23.168 -5.557 0.138 1.00 0.00 C ATOM 299 CG PRO A 21 23.404 -5.199 -1.288 1.00 0.00 C ATOM 300 CD PRO A 21 22.472 -4.060 -1.588 1.00 0.00 C ATOM 0 HA PRO A 21 21.050 -6.159 0.311 1.00 0.00 H new ATOM 0 HB2 PRO A 21 23.795 -4.963 0.803 1.00 0.00 H new ATOM 0 HB3 PRO A 21 23.405 -6.604 0.327 1.00 0.00 H new ATOM 0 HG2 PRO A 21 24.442 -4.907 -1.451 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.205 -6.048 -1.942 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.947 -3.095 -1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.144 -4.071 -2.627 1.00 0.00 H new ATOM 308 N GLY A 22 20.204 -4.477 2.128 1.00 0.00 N ATOM 309 CA GLY A 22 19.884 -3.953 3.441 1.00 0.00 C ATOM 310 C GLY A 22 18.720 -2.985 3.419 1.00 0.00 C ATOM 311 O GLY A 22 18.265 -2.529 4.469 1.00 0.00 O ATOM 0 H GLY A 22 19.399 -4.631 1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 22 19.650 -4.781 4.110 1.00 0.00 H new ATOM 0 HA3 GLY A 22 20.761 -3.451 3.850 1.00 0.00 H new ATOM 315 N ALA A 23 18.234 -2.664 2.224 1.00 0.00 N ATOM 316 CA ALA A 23 17.117 -1.741 2.089 1.00 0.00 C ATOM 317 C ALA A 23 16.328 -1.992 0.820 1.00 0.00 C ATOM 318 O ALA A 23 16.757 -1.674 -0.288 1.00 0.00 O ATOM 319 CB ALA A 23 17.608 -0.305 2.149 1.00 0.00 C ATOM 0 H ALA A 23 18.594 -3.028 1.342 1.00 0.00 H new ATOM 0 HA ALA A 23 16.440 -1.914 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.761 0.374 2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 23 18.101 -0.129 3.105 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.315 -0.128 1.338 1.00 0.00 H new ATOM 325 N PRO A 24 15.155 -2.591 1.002 1.00 0.00 N ATOM 326 CA PRO A 24 14.236 -2.945 -0.053 1.00 0.00 C ATOM 327 C PRO A 24 13.063 -1.987 -0.148 1.00 0.00 C ATOM 328 O PRO A 24 11.925 -2.347 0.148 1.00 0.00 O ATOM 329 CB PRO A 24 13.775 -4.311 0.433 1.00 0.00 C ATOM 330 CG PRO A 24 13.797 -4.217 1.934 1.00 0.00 C ATOM 331 CD PRO A 24 14.619 -3.009 2.293 1.00 0.00 C ATOM 0 HA PRO A 24 14.679 -2.924 -1.049 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.775 -4.544 0.067 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.437 -5.101 0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.785 -4.125 2.328 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.228 -5.119 2.370 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.012 -2.228 2.752 1.00 0.00 H new ATOM 0 HD3 PRO A 24 15.411 -3.254 3.000 1.00 0.00 H new ATOM 339 N ILE A 25 13.363 -0.768 -0.555 1.00 0.00 N ATOM 340 CA ILE A 25 12.386 0.280 -0.700 1.00 0.00 C ATOM 341 C ILE A 25 11.067 -0.196 -1.282 1.00 0.00 C ATOM 342 O ILE A 25 10.825 -1.395 -1.404 1.00 0.00 O ATOM 343 CB ILE A 25 12.995 1.384 -1.540 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.140 1.959 -0.753 1.00 0.00 C ATOM 345 CG2 ILE A 25 11.978 2.465 -1.836 1.00 0.00 C ATOM 346 CD1 ILE A 25 13.706 2.322 0.638 1.00 0.00 C ATOM 0 H ILE A 25 14.311 -0.479 -0.797 1.00 0.00 H new ATOM 0 HA ILE A 25 12.135 0.651 0.294 1.00 0.00 H new ATOM 0 HB ILE A 25 13.334 0.985 -2.496 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.954 1.236 -0.707 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.527 2.843 -1.260 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.441 3.245 -2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.138 2.035 -2.381 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.621 2.895 -0.900 1.00 0.00 H new ATOM 0 HD11 ILE A 25 14.552 2.736 1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.908 3.063 0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.342 1.431 1.150 1.00 0.00 H new ATOM 358 N LEU A 26 10.173 0.752 -1.550 1.00 0.00 N ATOM 359 CA LEU A 26 8.844 0.417 -2.002 1.00 0.00 C ATOM 360 C LEU A 26 8.176 1.481 -2.832 1.00 0.00 C ATOM 361 O LEU A 26 8.805 2.360 -3.415 1.00 0.00 O ATOM 362 CB LEU A 26 8.036 0.209 -0.752 1.00 0.00 C ATOM 363 CG LEU A 26 8.912 0.196 0.483 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.162 0.712 1.692 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.457 -1.197 0.745 1.00 0.00 C ATOM 0 H LEU A 26 10.353 1.752 -1.460 1.00 0.00 H new ATOM 0 HA LEU A 26 8.910 -0.457 -2.650 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.292 1.001 -0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.492 -0.733 -0.823 1.00 0.00 H new ATOM 0 HG LEU A 26 9.754 0.864 0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.817 0.691 2.563 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.836 1.736 1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.292 0.082 1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.083 -1.181 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.629 -1.889 0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.051 -1.522 -0.109 1.00 0.00 H new ATOM 377 N GLN A 27 6.867 1.356 -2.858 1.00 0.00 N ATOM 378 CA GLN A 27 6.001 2.267 -3.592 1.00 0.00 C ATOM 379 C GLN A 27 4.645 1.613 -3.842 1.00 0.00 C ATOM 380 O GLN A 27 4.499 0.767 -4.724 1.00 0.00 O ATOM 381 CB GLN A 27 6.670 2.681 -4.901 1.00 0.00 C ATOM 382 CG GLN A 27 5.699 3.017 -6.024 1.00 0.00 C ATOM 383 CD GLN A 27 6.248 2.660 -7.391 1.00 0.00 C ATOM 384 OE1 GLN A 27 6.915 3.469 -8.035 1.00 0.00 O ATOM 385 NE2 GLN A 27 5.970 1.441 -7.840 1.00 0.00 N ATOM 0 H GLN A 27 6.365 0.615 -2.368 1.00 0.00 H new ATOM 0 HA GLN A 27 5.835 3.166 -2.999 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.303 3.548 -4.713 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.324 1.874 -5.232 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.762 2.484 -5.862 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.469 4.082 -5.995 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.413 0.803 -7.272 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.314 1.143 -8.753 1.00 0.00 H new ATOM 394 N CYS A 28 3.665 2.005 -3.037 1.00 0.00 N ATOM 395 CA CYS A 28 2.316 1.459 -3.133 1.00 0.00 C ATOM 396 C CYS A 28 1.834 1.438 -4.578 1.00 0.00 C ATOM 397 O CYS A 28 1.457 2.471 -5.130 1.00 0.00 O ATOM 398 CB CYS A 28 1.336 2.266 -2.273 1.00 0.00 C ATOM 399 SG CYS A 28 0.311 1.243 -1.159 1.00 0.00 S ATOM 0 H CYS A 28 3.781 2.705 -2.304 1.00 0.00 H new ATOM 0 HA CYS A 28 2.351 0.435 -2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.898 2.984 -1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.681 2.840 -2.928 1.00 0.00 H new ATOM 404 N MET A 29 1.841 0.257 -5.185 1.00 0.00 N ATOM 405 CA MET A 29 1.397 0.110 -6.565 1.00 0.00 C ATOM 406 C MET A 29 0.221 -0.856 -6.659 1.00 0.00 C ATOM 407 O MET A 29 0.187 -1.876 -5.971 1.00 0.00 O ATOM 408 CB MET A 29 2.547 -0.383 -7.443 1.00 0.00 C ATOM 409 CG MET A 29 2.157 -0.591 -8.897 1.00 0.00 C ATOM 410 SD MET A 29 2.772 0.718 -9.972 1.00 0.00 S ATOM 411 CE MET A 29 1.309 1.071 -10.945 1.00 0.00 C ATOM 0 H MET A 29 2.148 -0.610 -4.744 1.00 0.00 H new ATOM 0 HA MET A 29 1.070 1.087 -6.920 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.364 0.336 -7.394 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.925 -1.322 -7.039 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.545 -1.550 -9.240 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.071 -0.640 -8.975 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.530 1.864 -11.660 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.004 0.173 -11.482 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.502 1.391 -10.286 1.00 0.00 H new ATOM 894 N VAL A 61 -2.493 5.468 0.170 1.00 0.00 N ATOM 895 CA VAL A 61 -1.617 6.559 0.571 1.00 0.00 C ATOM 896 C VAL A 61 -0.792 6.163 1.787 1.00 0.00 C ATOM 897 O VAL A 61 -1.084 6.580 2.907 1.00 0.00 O ATOM 898 CB VAL A 61 -2.415 7.834 0.901 1.00 0.00 C ATOM 899 CG1 VAL A 61 -2.491 8.742 -0.315 1.00 0.00 C ATOM 900 CG2 VAL A 61 -3.808 7.484 1.405 1.00 0.00 C ATOM 0 HA VAL A 61 -0.957 6.767 -0.271 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.895 8.369 1.696 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.058 9.638 -0.065 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.484 9.024 -0.622 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -2.985 8.216 -1.132 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.354 8.400 1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -4.342 6.924 0.638 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -3.727 6.877 2.307 1.00 0.00 H new ATOM 910 N ALA A 62 0.231 5.342 1.552 1.00 0.00 N ATOM 911 CA ALA A 62 1.106 4.861 2.620 1.00 0.00 C ATOM 912 C ALA A 62 0.796 5.505 3.948 1.00 0.00 C ATOM 913 O ALA A 62 1.186 6.636 4.232 1.00 0.00 O ATOM 914 CB ALA A 62 2.572 5.047 2.260 1.00 0.00 C ATOM 0 H ALA A 62 0.475 4.994 0.625 1.00 0.00 H new ATOM 0 HA ALA A 62 0.912 3.794 2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.196 4.680 3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 62 2.797 4.490 1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.775 6.105 2.096 1.00 0.00 H new ATOM 920 N LYS A 63 0.117 4.728 4.765 1.00 0.00 N ATOM 921 CA LYS A 63 -0.245 5.136 6.099 1.00 0.00 C ATOM 922 C LYS A 63 0.976 5.639 6.790 1.00 0.00 C ATOM 923 O LYS A 63 0.971 6.674 7.456 1.00 0.00 O ATOM 924 CB LYS A 63 -0.741 3.946 6.885 1.00 0.00 C ATOM 925 CG LYS A 63 -1.024 2.739 6.049 1.00 0.00 C ATOM 926 CD LYS A 63 -2.245 1.986 6.547 1.00 0.00 C ATOM 927 CE LYS A 63 -1.874 0.964 7.607 1.00 0.00 C ATOM 928 NZ LYS A 63 -2.889 0.902 8.694 1.00 0.00 N ATOM 0 H LYS A 63 -0.200 3.791 4.517 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.019 5.901 6.038 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.002 3.687 7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.650 4.228 7.417 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.180 3.042 5.014 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.158 2.077 6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.967 2.692 6.958 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -2.731 1.484 5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.775 -0.019 7.146 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.902 1.217 8.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.601 0.193 9.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.966 1.833 9.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.811 0.636 8.293 1.00 0.00 H new ATOM 942 N SER A 64 2.034 4.873 6.617 1.00 0.00 N ATOM 943 CA SER A 64 3.285 5.209 7.212 1.00 0.00 C ATOM 944 C SER A 64 4.416 4.947 6.244 1.00 0.00 C ATOM 945 O SER A 64 4.694 3.807 5.889 1.00 0.00 O ATOM 946 CB SER A 64 3.499 4.451 8.522 1.00 0.00 C ATOM 947 OG SER A 64 2.660 4.956 9.547 1.00 0.00 O ATOM 0 H SER A 64 2.039 4.015 6.066 1.00 0.00 H new ATOM 0 HA SER A 64 3.273 6.273 7.448 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.295 3.391 8.370 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.542 4.534 8.828 1.00 0.00 H new ATOM 0 HG SER A 64 2.815 4.453 10.374 1.00 0.00 H new ATOM 953 N TYR A 65 5.047 6.018 5.807 1.00 0.00 N ATOM 954 CA TYR A 65 6.137 5.930 4.855 1.00 0.00 C ATOM 955 C TYR A 65 7.483 6.024 5.532 1.00 0.00 C ATOM 956 O TYR A 65 7.600 6.483 6.668 1.00 0.00 O ATOM 957 CB TYR A 65 6.026 7.058 3.843 1.00 0.00 C ATOM 958 CG TYR A 65 5.389 8.310 4.401 1.00 0.00 C ATOM 959 CD1 TYR A 65 4.012 8.481 4.382 1.00 0.00 C ATOM 960 CD2 TYR A 65 6.169 9.323 4.942 1.00 0.00 C ATOM 961 CE1 TYR A 65 3.428 9.625 4.891 1.00 0.00 C ATOM 962 CE2 TYR A 65 5.595 10.471 5.452 1.00 0.00 C ATOM 963 CZ TYR A 65 4.223 10.618 5.424 1.00 0.00 C ATOM 964 OH TYR A 65 3.647 11.759 5.932 1.00 0.00 O ATOM 0 H TYR A 65 4.821 6.969 6.099 1.00 0.00 H new ATOM 0 HA TYR A 65 6.062 4.960 4.363 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.022 7.301 3.472 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.443 6.713 2.989 1.00 0.00 H new ATOM 0 HD1 TYR A 65 3.386 7.707 3.962 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.243 9.211 4.964 1.00 0.00 H new ATOM 0 HE1 TYR A 65 2.354 9.741 4.872 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.216 11.249 5.870 1.00 0.00 H new ATOM 0 HH TYR A 65 4.347 12.356 6.269 1.00 0.00 H new ATOM 974 N ASN A 66 8.506 5.632 4.796 1.00 0.00 N ATOM 975 CA ASN A 66 9.868 5.719 5.291 1.00 0.00 C ATOM 976 C ASN A 66 10.718 6.299 4.194 1.00 0.00 C ATOM 977 O ASN A 66 11.910 6.028 4.069 1.00 0.00 O ATOM 978 CB ASN A 66 10.393 4.364 5.734 1.00 0.00 C ATOM 979 CG ASN A 66 10.752 4.333 7.205 1.00 0.00 C ATOM 980 OD1 ASN A 66 9.991 4.800 8.054 1.00 0.00 O ATOM 981 ND2 ASN A 66 11.921 3.784 7.515 1.00 0.00 N ATOM 0 H ASN A 66 8.420 5.250 3.854 1.00 0.00 H new ATOM 0 HA ASN A 66 9.899 6.360 6.172 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.640 3.602 5.531 1.00 0.00 H new ATOM 0 HB3 ASN A 66 11.273 4.108 5.143 1.00 0.00 H new ATOM 0 HD21 ASN A 66 12.220 3.737 8.489 1.00 0.00 H new ATOM 0 HD22 ASN A 66 12.520 3.409 6.779 1.00 0.00 H new ATOM 988 N ARG A 67 10.034 7.099 3.410 1.00 0.00 N ATOM 989 CA ARG A 67 10.591 7.795 2.264 1.00 0.00 C ATOM 990 C ARG A 67 12.099 7.617 2.151 1.00 0.00 C ATOM 991 O ARG A 67 12.844 7.816 3.110 1.00 0.00 O ATOM 992 CB ARG A 67 10.220 9.270 2.348 1.00 0.00 C ATOM 993 CG ARG A 67 9.758 9.860 1.030 1.00 0.00 C ATOM 994 CD ARG A 67 10.673 10.989 0.577 1.00 0.00 C ATOM 995 NE ARG A 67 10.209 12.293 1.046 1.00 0.00 N ATOM 996 CZ ARG A 67 10.767 13.446 0.687 1.00 0.00 C ATOM 997 NH1 ARG A 67 11.805 13.454 -0.137 1.00 0.00 N ATOM 998 NH2 ARG A 67 10.286 14.591 1.151 1.00 0.00 N ATOM 0 H ARG A 67 9.043 7.292 3.553 1.00 0.00 H new ATOM 0 HA ARG A 67 10.165 7.359 1.361 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.430 9.395 3.088 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.083 9.832 2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 67 9.735 9.080 0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 67 8.740 10.234 1.134 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.682 10.809 0.948 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.730 10.995 -0.512 1.00 0.00 H new ATOM 0 HE ARG A 67 9.413 12.321 1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 67 12.177 12.575 -0.497 1.00 0.00 H new ATOM 0 HH12 ARG A 67 12.232 14.339 -0.411 1.00 0.00 H new ATOM 0 HH21 ARG A 67 9.487 14.589 1.785 1.00 0.00 H new ATOM 0 HH22 ARG A 67 10.715 15.474 0.874 1.00 0.00 H new ATOM 1012 N VAL A 68 12.527 7.239 0.955 1.00 0.00 N ATOM 1013 CA VAL A 68 13.937 7.016 0.661 1.00 0.00 C ATOM 1014 C VAL A 68 14.280 7.525 -0.728 1.00 0.00 C ATOM 1015 O VAL A 68 14.919 6.825 -1.513 1.00 0.00 O ATOM 1016 CB VAL A 68 14.295 5.518 0.732 1.00 0.00 C ATOM 1017 CG1 VAL A 68 13.694 4.869 1.968 1.00 0.00 C ATOM 1018 CG2 VAL A 68 13.826 4.801 -0.530 1.00 0.00 C ATOM 0 H VAL A 68 11.908 7.078 0.161 1.00 0.00 H new ATOM 0 HA VAL A 68 14.510 7.560 1.412 1.00 0.00 H new ATOM 0 HB VAL A 68 15.379 5.432 0.802 1.00 0.00 H new ATOM 0 HG11 VAL A 68 13.963 3.813 1.992 1.00 0.00 H new ATOM 0 HG12 VAL A 68 14.079 5.362 2.861 1.00 0.00 H new ATOM 0 HG13 VAL A 68 12.609 4.966 1.939 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.086 3.744 -0.466 1.00 0.00 H new ATOM 0 HG22 VAL A 68 12.745 4.904 -0.627 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.312 5.242 -1.401 1.00 0.00 H new ATOM 1028 N THR A 69 13.839 8.737 -1.025 1.00 0.00 N ATOM 1029 CA THR A 69 14.078 9.344 -2.331 1.00 0.00 C ATOM 1030 C THR A 69 15.010 8.484 -3.174 1.00 0.00 C ATOM 1031 O THR A 69 16.152 8.229 -2.793 1.00 0.00 O ATOM 1032 CB THR A 69 14.658 10.745 -2.185 1.00 0.00 C ATOM 1033 OG1 THR A 69 13.685 11.641 -1.677 1.00 0.00 O ATOM 1034 CG2 THR A 69 15.160 11.299 -3.497 1.00 0.00 C ATOM 0 H THR A 69 13.311 9.324 -0.379 1.00 0.00 H new ATOM 0 HA THR A 69 13.116 9.415 -2.838 1.00 0.00 H new ATOM 0 HB THR A 69 15.496 10.654 -1.494 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.894 11.626 -2.255 1.00 0.00 H new ATOM 0 HG21 THR A 69 15.563 12.299 -3.339 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.942 10.650 -3.890 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.337 11.348 -4.210 1.00 0.00 H new ATOM 1042 N VAL A 70 14.506 8.023 -4.310 1.00 0.00 N ATOM 1043 CA VAL A 70 15.287 7.167 -5.191 1.00 0.00 C ATOM 1044 C VAL A 70 15.500 7.773 -6.563 1.00 0.00 C ATOM 1045 O VAL A 70 15.211 8.943 -6.808 1.00 0.00 O ATOM 1046 CB VAL A 70 14.620 5.789 -5.381 1.00 0.00 C ATOM 1047 CG1 VAL A 70 14.244 5.188 -4.038 1.00 0.00 C ATOM 1048 CG2 VAL A 70 13.394 5.891 -6.270 1.00 0.00 C ATOM 0 H VAL A 70 13.563 8.226 -4.642 1.00 0.00 H new ATOM 0 HA VAL A 70 16.252 7.056 -4.697 1.00 0.00 H new ATOM 0 HB VAL A 70 15.342 5.135 -5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 70 13.775 4.216 -4.193 1.00 0.00 H new ATOM 0 HG12 VAL A 70 15.141 5.065 -3.430 1.00 0.00 H new ATOM 0 HG13 VAL A 70 13.546 5.850 -3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 70 12.945 4.904 -6.386 1.00 0.00 H new ATOM 0 HG22 VAL A 70 12.670 6.568 -5.816 1.00 0.00 H new ATOM 0 HG23 VAL A 70 13.685 6.274 -7.248 1.00 0.00 H new ATOM 1058 N MET A 71 16.011 6.938 -7.451 1.00 0.00 N ATOM 1059 CA MET A 71 16.280 7.328 -8.820 1.00 0.00 C ATOM 1060 C MET A 71 16.725 8.776 -8.909 1.00 0.00 C ATOM 1061 O MET A 71 17.653 9.202 -8.221 1.00 0.00 O ATOM 1062 CB MET A 71 15.034 7.124 -9.673 1.00 0.00 C ATOM 1063 CG MET A 71 14.350 5.802 -9.436 1.00 0.00 C ATOM 1064 SD MET A 71 14.790 4.564 -10.671 1.00 0.00 S ATOM 1065 CE MET A 71 13.414 3.426 -10.530 1.00 0.00 C ATOM 0 H MET A 71 16.251 5.969 -7.241 1.00 0.00 H new ATOM 0 HA MET A 71 17.089 6.700 -9.192 1.00 0.00 H new ATOM 0 HB2 MET A 71 14.329 7.930 -9.470 1.00 0.00 H new ATOM 0 HB3 MET A 71 15.308 7.198 -10.725 1.00 0.00 H new ATOM 0 HG2 MET A 71 14.615 5.432 -8.445 1.00 0.00 H new ATOM 0 HG3 MET A 71 13.270 5.949 -9.443 1.00 0.00 H new ATOM 0 HE1 MET A 71 13.672 2.482 -11.009 1.00 0.00 H new ATOM 0 HE2 MET A 71 13.194 3.250 -9.477 1.00 0.00 H new ATOM 0 HE3 MET A 71 12.538 3.853 -11.018 1.00 0.00 H new ATOM 1075 N GLY A 72 16.054 9.523 -9.770 1.00 0.00 N ATOM 1076 CA GLY A 72 16.376 10.914 -9.958 1.00 0.00 C ATOM 1077 C GLY A 72 15.730 11.806 -8.919 1.00 0.00 C ATOM 1078 O GLY A 72 15.322 12.927 -9.219 1.00 0.00 O ATOM 0 H GLY A 72 15.284 9.183 -10.346 1.00 0.00 H new ATOM 0 HA2 GLY A 72 17.458 11.041 -9.919 1.00 0.00 H new ATOM 0 HA3 GLY A 72 16.054 11.227 -10.951 1.00 0.00 H new ATOM 1082 N GLY A 73 15.633 11.303 -7.693 1.00 0.00 N ATOM 1083 CA GLY A 73 15.028 12.069 -6.620 1.00 0.00 C ATOM 1084 C GLY A 73 13.625 11.598 -6.308 1.00 0.00 C ATOM 1085 O GLY A 73 12.837 12.318 -5.695 1.00 0.00 O ATOM 0 H GLY A 73 15.963 10.376 -7.423 1.00 0.00 H new ATOM 0 HA2 GLY A 73 15.645 11.989 -5.725 1.00 0.00 H new ATOM 0 HA3 GLY A 73 15.003 13.123 -6.896 1.00 0.00 H new ATOM 1089 N PHE A 74 13.318 10.378 -6.732 1.00 0.00 N ATOM 1090 CA PHE A 74 12.008 9.786 -6.506 1.00 0.00 C ATOM 1091 C PHE A 74 11.621 9.861 -5.037 1.00 0.00 C ATOM 1092 O PHE A 74 12.348 10.429 -4.226 1.00 0.00 O ATOM 1093 CB PHE A 74 12.023 8.332 -6.972 1.00 0.00 C ATOM 1094 CG PHE A 74 11.670 8.170 -8.423 1.00 0.00 C ATOM 1095 CD1 PHE A 74 12.164 9.056 -9.368 1.00 0.00 C ATOM 1096 CD2 PHE A 74 10.845 7.138 -8.843 1.00 0.00 C ATOM 1097 CE1 PHE A 74 11.844 8.915 -10.704 1.00 0.00 C ATOM 1098 CE2 PHE A 74 10.523 6.993 -10.179 1.00 0.00 C ATOM 1099 CZ PHE A 74 11.022 7.883 -11.111 1.00 0.00 C ATOM 0 H PHE A 74 13.966 9.776 -7.239 1.00 0.00 H new ATOM 0 HA PHE A 74 11.268 10.346 -7.077 1.00 0.00 H new ATOM 0 HB2 PHE A 74 13.013 7.912 -6.797 1.00 0.00 H new ATOM 0 HB3 PHE A 74 11.321 7.757 -6.368 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.807 9.866 -9.056 1.00 0.00 H new ATOM 0 HD2 PHE A 74 10.450 6.441 -8.119 1.00 0.00 H new ATOM 0 HE1 PHE A 74 12.236 9.612 -11.430 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.881 6.184 -10.495 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.770 7.772 -12.155 1.00 0.00 H new ATOM 1109 N LYS A 75 10.473 9.282 -4.706 1.00 0.00 N ATOM 1110 CA LYS A 75 9.985 9.279 -3.332 1.00 0.00 C ATOM 1111 C LYS A 75 9.078 8.075 -3.078 1.00 0.00 C ATOM 1112 O LYS A 75 7.879 8.122 -3.348 1.00 0.00 O ATOM 1113 CB LYS A 75 9.226 10.574 -3.028 1.00 0.00 C ATOM 1114 CG LYS A 75 9.876 11.817 -3.616 1.00 0.00 C ATOM 1115 CD LYS A 75 9.509 13.065 -2.828 1.00 0.00 C ATOM 1116 CE LYS A 75 8.005 13.284 -2.797 1.00 0.00 C ATOM 1117 NZ LYS A 75 7.478 13.725 -4.118 1.00 0.00 N ATOM 0 H LYS A 75 9.862 8.808 -5.371 1.00 0.00 H new ATOM 0 HA LYS A 75 10.849 9.210 -2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 75 8.210 10.489 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 75 9.147 10.693 -1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 75 10.959 11.694 -3.621 1.00 0.00 H new ATOM 0 HG3 LYS A 75 9.564 11.936 -4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.886 12.977 -1.809 1.00 0.00 H new ATOM 0 HD3 LYS A 75 9.995 13.933 -3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 75 7.510 12.359 -2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 75 7.763 14.032 -2.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 6.449 13.863 -4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 7.931 14.621 -4.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 7.685 13.000 -4.834 1.00 0.00 H new ATOM 1131 N VAL A 76 9.660 7.001 -2.551 1.00 0.00 N ATOM 1132 CA VAL A 76 8.903 5.787 -2.251 1.00 0.00 C ATOM 1133 C VAL A 76 8.292 5.871 -0.895 1.00 0.00 C ATOM 1134 O VAL A 76 7.811 4.873 -0.359 1.00 0.00 O ATOM 1135 CB VAL A 76 9.811 4.540 -2.253 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.408 4.315 -3.631 1.00 0.00 C ATOM 1137 CG2 VAL A 76 10.898 4.765 -1.214 1.00 0.00 C ATOM 0 H VAL A 76 10.653 6.946 -2.323 1.00 0.00 H new ATOM 0 HA VAL A 76 8.139 5.701 -3.023 1.00 0.00 H new ATOM 0 HB VAL A 76 9.237 3.647 -2.007 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.045 3.431 -3.612 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.607 4.169 -4.355 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.001 5.184 -3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.561 3.900 -1.188 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.472 5.654 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 76 10.442 4.902 -0.234 1.00 0.00 H new ATOM 1147 N GLU A 77 8.348 7.054 -0.334 1.00 0.00 N ATOM 1148 CA GLU A 77 7.833 7.257 1.011 1.00 0.00 C ATOM 1149 C GLU A 77 7.936 5.908 1.697 1.00 0.00 C ATOM 1150 O GLU A 77 7.001 5.434 2.335 1.00 0.00 O ATOM 1151 CB GLU A 77 6.381 7.741 0.953 1.00 0.00 C ATOM 1152 CG GLU A 77 6.100 8.953 1.823 1.00 0.00 C ATOM 1153 CD GLU A 77 6.208 10.261 1.063 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.371 10.217 -0.174 1.00 0.00 O ATOM 1155 OE2 GLU A 77 6.126 11.328 1.706 1.00 0.00 O ATOM 0 H GLU A 77 8.739 7.886 -0.776 1.00 0.00 H new ATOM 0 HA GLU A 77 8.394 8.017 1.555 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.130 7.982 -0.080 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.725 6.926 1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.099 8.866 2.247 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.800 8.965 2.658 1.00 0.00 H new ATOM 1162 N ASN A 78 9.080 5.264 1.439 1.00 0.00 N ATOM 1163 CA ASN A 78 9.342 3.910 1.888 1.00 0.00 C ATOM 1164 C ASN A 78 8.159 3.412 2.670 1.00 0.00 C ATOM 1165 O ASN A 78 8.189 3.285 3.893 1.00 0.00 O ATOM 1166 CB ASN A 78 10.627 3.754 2.678 1.00 0.00 C ATOM 1167 CG ASN A 78 10.949 2.283 2.780 1.00 0.00 C ATOM 1168 OD1 ASN A 78 11.007 1.587 1.767 1.00 0.00 O ATOM 1169 ND2 ASN A 78 11.166 1.795 3.984 1.00 0.00 N ATOM 0 H ASN A 78 9.848 5.678 0.910 1.00 0.00 H new ATOM 0 HA ASN A 78 9.489 3.301 0.996 1.00 0.00 H new ATOM 0 HB2 ASN A 78 11.441 4.287 2.187 1.00 0.00 H new ATOM 0 HB3 ASN A 78 10.516 4.188 3.672 1.00 0.00 H new ATOM 0 HD21 ASN A 78 11.392 0.807 4.101 1.00 0.00 H new ATOM 0 HD22 ASN A 78 11.109 2.405 4.800 1.00 0.00 H new ATOM 1174 N HIS A 79 7.096 3.194 1.929 1.00 0.00 N ATOM 1175 CA HIS A 79 5.840 2.777 2.486 1.00 0.00 C ATOM 1176 C HIS A 79 5.975 1.707 3.538 1.00 0.00 C ATOM 1177 O HIS A 79 6.307 0.556 3.268 1.00 0.00 O ATOM 1178 CB HIS A 79 4.900 2.339 1.380 1.00 0.00 C ATOM 1179 CG HIS A 79 4.604 3.470 0.479 1.00 0.00 C ATOM 1180 ND1 HIS A 79 3.776 3.408 -0.605 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.092 4.723 0.522 1.00 0.00 C ATOM 1182 CE1 HIS A 79 3.788 4.613 -1.192 1.00 0.00 C ATOM 1183 NE2 HIS A 79 4.573 5.452 -0.541 1.00 0.00 N ATOM 0 H HIS A 79 7.084 3.304 0.915 1.00 0.00 H new ATOM 0 HA HIS A 79 5.419 3.643 2.998 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.349 1.523 0.814 1.00 0.00 H new ATOM 0 HB3 HIS A 79 3.974 1.957 1.811 1.00 0.00 H new ATOM 0 HD2 HIS A 79 5.778 5.102 1.265 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.229 4.865 -2.081 1.00 0.00 H new ATOM 0 HE2 HIS A 79 4.759 6.428 -0.770 1.00 0.00 H new ATOM 1191 N THR A 80 5.670 2.112 4.742 1.00 0.00 N ATOM 1192 CA THR A 80 5.698 1.217 5.876 1.00 0.00 C ATOM 1193 C THR A 80 4.310 0.609 6.044 1.00 0.00 C ATOM 1194 O THR A 80 4.168 -0.554 6.419 1.00 0.00 O ATOM 1195 CB THR A 80 6.150 1.973 7.120 1.00 0.00 C ATOM 1196 OG1 THR A 80 5.054 2.589 7.771 1.00 0.00 O ATOM 1197 CG2 THR A 80 7.169 3.046 6.792 1.00 0.00 C ATOM 0 H THR A 80 5.395 3.068 4.968 1.00 0.00 H new ATOM 0 HA THR A 80 6.412 0.409 5.716 1.00 0.00 H new ATOM 0 HB THR A 80 6.606 1.232 7.776 1.00 0.00 H new ATOM 0 HG1 THR A 80 4.447 2.968 7.102 1.00 0.00 H new ATOM 0 HG21 THR A 80 7.464 3.560 7.707 1.00 0.00 H new ATOM 0 HG22 THR A 80 8.046 2.587 6.335 1.00 0.00 H new ATOM 0 HG23 THR A 80 6.731 3.763 6.098 1.00 0.00 H new ATOM 1205 N ALA A 81 3.287 1.403 5.716 1.00 0.00 N ATOM 1206 CA ALA A 81 1.914 0.956 5.776 1.00 0.00 C ATOM 1207 C ALA A 81 1.113 1.694 4.708 1.00 0.00 C ATOM 1208 O ALA A 81 1.450 2.825 4.363 1.00 0.00 O ATOM 1209 CB ALA A 81 1.345 1.196 7.165 1.00 0.00 C ATOM 0 H ALA A 81 3.398 2.368 5.404 1.00 0.00 H new ATOM 0 HA ALA A 81 1.857 -0.115 5.582 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.310 0.855 7.198 1.00 0.00 H new ATOM 0 HB2 ALA A 81 1.932 0.644 7.899 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.384 2.261 7.395 1.00 0.00 H new ATOM 1215 N CYS A 82 0.066 1.067 4.173 1.00 0.00 N ATOM 1216 CA CYS A 82 -0.742 1.711 3.138 1.00 0.00 C ATOM 1217 C CYS A 82 -2.232 1.658 3.471 1.00 0.00 C ATOM 1218 O CYS A 82 -2.771 0.603 3.808 1.00 0.00 O ATOM 1219 CB CYS A 82 -0.483 1.064 1.773 1.00 0.00 C ATOM 1220 SG CYS A 82 0.633 2.024 0.690 1.00 0.00 S ATOM 0 H CYS A 82 -0.239 0.129 4.433 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.445 2.759 3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -0.057 0.073 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.436 0.925 1.262 1.00 0.00 H new ATOM 1225 N HIS A 83 -2.889 2.814 3.379 1.00 0.00 N ATOM 1226 CA HIS A 83 -4.318 2.915 3.674 1.00 0.00 C ATOM 1227 C HIS A 83 -5.065 3.675 2.582 1.00 0.00 C ATOM 1228 O HIS A 83 -4.660 4.765 2.179 1.00 0.00 O ATOM 1229 CB HIS A 83 -4.533 3.626 5.012 1.00 0.00 C ATOM 1230 CG HIS A 83 -3.868 4.968 5.090 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -3.119 5.642 4.184 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -3.936 5.779 6.204 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -2.753 6.831 4.761 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -3.258 6.892 5.978 1.00 0.00 N flip ATOM 0 H HIS A 83 -2.454 3.694 3.102 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.712 1.900 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -5.603 3.749 5.181 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -4.154 2.994 5.815 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.461 5.542 7.118 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.149 7.595 4.294 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -3.145 7.666 6.633 1.00 0.00 H new