USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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: A 24 HIS : no HD1:sc= -4.84! C(o=-4.8!,f=-5.3!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.0333 USER MOD Set 2.1: A 15 CYS SG : rot 90:sc= -1.18 USER MOD Set 2.2: A 18 CYS SG : rot -52:sc= 0.25 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -7.57! C(o=-9!,f=-12!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.455 K(o=-9,f=-9.7) USER MOD Set 3.1: A 13 SER OG : rot 33:sc= 0.0909 USER MOD Set 3.2: A 25 SER OG : rot -5:sc= 0.166 USER MOD Single : A 16 GLN : amide:sc= -1.84 K(o=-1.8,f=-6.2!) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00966) USER MOD Single : A 32 GLN : amide:sc= -0.027 K(o=-0.027,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.996 2.659 2.207 1.00 0.00 N ATOM 137 CA SER A 13 -3.684 2.050 2.019 1.00 0.00 C ATOM 138 C SER A 13 -3.728 0.558 2.331 1.00 0.00 C ATOM 139 O SER A 13 -3.305 0.124 3.402 1.00 0.00 O ATOM 140 CB SER A 13 -2.648 2.739 2.909 1.00 0.00 C ATOM 141 OG SER A 13 -2.918 4.124 3.029 1.00 0.00 O ATOM 0 HA SER A 13 -3.398 2.176 0.975 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.649 2.278 3.897 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.652 2.595 2.491 1.00 0.00 H new ATOM 0 HG SER A 13 -3.886 4.272 2.999 1.00 0.00 H new ATOM 147 N GLU A 14 -4.244 -0.223 1.386 1.00 0.00 N ATOM 148 CA GLU A 14 -4.344 -1.667 1.560 1.00 0.00 C ATOM 149 C GLU A 14 -3.170 -2.378 0.893 1.00 0.00 C ATOM 150 O GLU A 14 -2.725 -1.987 -0.186 1.00 0.00 O ATOM 151 CB GLU A 14 -5.663 -2.183 0.981 1.00 0.00 C ATOM 152 CG GLU A 14 -5.680 -3.685 0.750 1.00 0.00 C ATOM 153 CD GLU A 14 -6.915 -4.146 0.001 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.934 -4.437 0.662 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.864 -4.215 -1.245 1.00 0.00 O ATOM 0 H GLU A 14 -4.599 0.120 0.493 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.316 -1.881 2.628 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.475 -1.919 1.658 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.858 -1.676 0.036 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.791 -3.973 0.189 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.630 -4.197 1.711 1.00 0.00 H new ATOM 162 N CYS A 15 -2.672 -3.425 1.544 1.00 0.00 N ATOM 163 CA CYS A 15 -1.550 -4.191 1.016 1.00 0.00 C ATOM 164 C CYS A 15 -2.017 -5.172 -0.055 1.00 0.00 C ATOM 165 O CYS A 15 -2.661 -6.176 0.248 1.00 0.00 O ATOM 166 CB CYS A 15 -0.846 -4.947 2.145 1.00 0.00 C ATOM 167 SG CYS A 15 0.833 -5.514 1.726 1.00 0.00 S ATOM 0 H CYS A 15 -3.029 -3.762 2.438 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.847 -3.493 0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.792 -4.301 3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.451 -5.810 2.422 1.00 0.00 H new ATOM 0 HG CYS A 15 1.694 -4.593 2.044 1.00 0.00 H new ATOM 172 N GLN A 16 -1.686 -4.874 -1.308 1.00 0.00 N ATOM 173 CA GLN A 16 -2.072 -5.729 -2.424 1.00 0.00 C ATOM 174 C GLN A 16 -1.311 -7.051 -2.385 1.00 0.00 C ATOM 175 O GLN A 16 -1.707 -8.024 -3.025 1.00 0.00 O ATOM 176 CB GLN A 16 -1.813 -5.017 -3.752 1.00 0.00 C ATOM 177 CG GLN A 16 -0.352 -4.664 -3.979 1.00 0.00 C ATOM 178 CD GLN A 16 0.411 -5.764 -4.690 1.00 0.00 C ATOM 179 OE1 GLN A 16 1.150 -6.526 -4.066 1.00 0.00 O ATOM 180 NE2 GLN A 16 0.235 -5.854 -6.003 1.00 0.00 N ATOM 0 H GLN A 16 -1.152 -4.047 -1.575 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.137 -5.941 -2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.155 -5.653 -4.568 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.408 -4.105 -3.788 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.291 -3.747 -4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.122 -4.461 -3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.387 -5.201 -6.480 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.722 -6.576 -6.535 1.00 0.00 H new ATOM 189 N GLU A 17 -0.217 -7.076 -1.629 1.00 0.00 N ATOM 190 CA GLU A 17 0.599 -8.279 -1.509 1.00 0.00 C ATOM 191 C GLU A 17 -0.154 -9.375 -0.760 1.00 0.00 C ATOM 192 O GLU A 17 -0.158 -10.535 -1.174 1.00 0.00 O ATOM 193 CB GLU A 17 1.910 -7.961 -0.788 1.00 0.00 C ATOM 194 CG GLU A 17 2.997 -7.429 -1.706 1.00 0.00 C ATOM 195 CD GLU A 17 3.659 -8.523 -2.522 1.00 0.00 C ATOM 196 OE1 GLU A 17 2.937 -9.417 -3.011 1.00 0.00 O ATOM 197 OE2 GLU A 17 4.898 -8.485 -2.670 1.00 0.00 O ATOM 0 H GLU A 17 0.124 -6.279 -1.092 1.00 0.00 H new ATOM 0 HA GLU A 17 0.822 -8.638 -2.514 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.716 -7.227 -0.006 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.272 -8.864 -0.295 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.568 -6.688 -2.380 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.753 -6.918 -1.110 1.00 0.00 H new ATOM 204 N CYS A 18 -0.790 -8.999 0.344 1.00 0.00 N ATOM 205 CA CYS A 18 -1.546 -9.948 1.153 1.00 0.00 C ATOM 206 C CYS A 18 -3.017 -9.550 1.225 1.00 0.00 C ATOM 207 O CYS A 18 -3.906 -10.395 1.131 1.00 0.00 O ATOM 208 CB CYS A 18 -0.958 -10.030 2.563 1.00 0.00 C ATOM 209 SG CYS A 18 -0.817 -8.420 3.404 1.00 0.00 S ATOM 0 H CYS A 18 -0.797 -8.043 0.699 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.476 -10.928 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.580 -10.690 3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.030 -10.487 2.507 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.190 -7.581 2.633 1.00 0.00 H new ATOM 214 N GLY A 19 -3.267 -8.254 1.394 1.00 0.00 N ATOM 215 CA GLY A 19 -4.631 -7.766 1.476 1.00 0.00 C ATOM 216 C GLY A 19 -4.966 -7.208 2.845 1.00 0.00 C ATOM 217 O GLY A 19 -6.060 -7.429 3.364 1.00 0.00 O ATOM 0 H GLY A 19 -2.549 -7.534 1.475 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.782 -6.991 0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.319 -8.578 1.240 1.00 0.00 H new ATOM 221 N LYS A 20 -4.020 -6.485 3.435 1.00 0.00 N ATOM 222 CA LYS A 20 -4.218 -5.893 4.753 1.00 0.00 C ATOM 223 C LYS A 20 -4.457 -4.391 4.644 1.00 0.00 C ATOM 224 O LYS A 20 -3.599 -3.650 4.163 1.00 0.00 O ATOM 225 CB LYS A 20 -3.004 -6.165 5.644 1.00 0.00 C ATOM 226 CG LYS A 20 -3.336 -6.213 7.125 1.00 0.00 C ATOM 227 CD LYS A 20 -2.351 -7.081 7.890 1.00 0.00 C ATOM 228 CE LYS A 20 -2.595 -7.014 9.389 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.879 -7.664 9.772 1.00 0.00 N ATOM 0 H LYS A 20 -3.108 -6.295 3.021 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.100 -6.351 5.202 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.553 -7.113 5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.257 -5.390 5.472 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.326 -5.203 7.534 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.346 -6.601 7.260 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.436 -8.114 7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.333 -6.757 7.671 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.772 -7.500 9.913 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.606 -5.972 9.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.976 -7.657 10.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.672 -7.143 9.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.886 -8.646 9.430 1.00 0.00 H new ATOM 243 N ILE A 21 -5.626 -3.948 5.096 1.00 0.00 N ATOM 244 CA ILE A 21 -5.975 -2.534 5.051 1.00 0.00 C ATOM 245 C ILE A 21 -5.295 -1.764 6.179 1.00 0.00 C ATOM 246 O ILE A 21 -5.190 -2.253 7.304 1.00 0.00 O ATOM 247 CB ILE A 21 -7.498 -2.326 5.149 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.207 -3.043 3.998 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.832 -0.842 5.143 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.396 -4.525 4.234 1.00 0.00 C ATOM 0 H ILE A 21 -6.347 -4.548 5.497 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.626 -2.153 4.091 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.849 -2.752 6.089 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.182 -2.582 3.839 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.633 -2.899 3.083 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.912 -0.712 5.213 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.352 -0.358 5.994 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.471 -0.392 4.218 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.905 -4.968 3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.423 -5.000 4.363 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.996 -4.677 5.131 1.00 0.00 H new ATOM 262 N PHE A 22 -4.835 -0.556 5.870 1.00 0.00 N ATOM 263 CA PHE A 22 -4.166 0.283 6.857 1.00 0.00 C ATOM 264 C PHE A 22 -4.727 1.702 6.836 1.00 0.00 C ATOM 265 O PHE A 22 -4.922 2.288 5.770 1.00 0.00 O ATOM 266 CB PHE A 22 -2.659 0.314 6.593 1.00 0.00 C ATOM 267 CG PHE A 22 -1.996 -1.025 6.742 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.595 -1.479 7.988 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.774 -1.830 5.636 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.985 -2.712 8.129 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.165 -3.063 5.771 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.769 -3.504 7.019 1.00 0.00 C ATOM 0 H PHE A 22 -4.913 -0.136 4.944 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.347 -0.145 7.843 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.483 0.687 5.584 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.192 1.020 7.280 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.761 -0.863 8.859 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.080 -1.490 4.658 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.678 -3.055 9.106 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.999 -3.682 4.901 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.291 -4.467 7.126 1.00 0.00 H new ATOM 282 N ARG A 23 -4.986 2.247 8.020 1.00 0.00 N ATOM 283 CA ARG A 23 -5.526 3.596 8.137 1.00 0.00 C ATOM 284 C ARG A 23 -4.787 4.561 7.215 1.00 0.00 C ATOM 285 O ARG A 23 -5.342 5.039 6.225 1.00 0.00 O ATOM 286 CB ARG A 23 -5.430 4.082 9.585 1.00 0.00 C ATOM 287 CG ARG A 23 -6.469 5.131 9.945 1.00 0.00 C ATOM 288 CD ARG A 23 -7.881 4.577 9.835 1.00 0.00 C ATOM 289 NE ARG A 23 -8.423 4.724 8.487 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.637 4.316 8.135 1.00 0.00 C ATOM 291 NH1 ARG A 23 -10.431 3.740 9.026 1.00 0.00 N ATOM 292 NH2 ARG A 23 -10.059 4.484 6.888 1.00 0.00 N ATOM 0 H ARG A 23 -4.831 1.776 8.911 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.574 3.568 7.838 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.541 3.229 10.254 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.435 4.494 9.756 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.294 5.485 10.961 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.362 5.992 9.285 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.879 3.523 10.112 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.529 5.092 10.544 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.837 5.164 7.777 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.110 3.609 9.985 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.363 3.428 8.752 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.451 4.927 6.199 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.991 4.170 6.619 1.00 0.00 H new ATOM 306 N HIS A 24 -3.531 4.843 7.547 1.00 0.00 N ATOM 307 CA HIS A 24 -2.715 5.751 6.748 1.00 0.00 C ATOM 308 C HIS A 24 -1.574 5.001 6.069 1.00 0.00 C ATOM 309 O HIS A 24 -0.999 4.075 6.642 1.00 0.00 O ATOM 310 CB HIS A 24 -2.154 6.871 7.625 1.00 0.00 C ATOM 311 CG HIS A 24 -1.750 6.415 8.993 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.440 6.172 9.349 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.491 6.160 10.097 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.393 5.785 10.611 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.625 5.770 11.088 1.00 0.00 N ATOM 0 H HIS A 24 -3.056 4.456 8.363 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.350 6.187 5.976 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.290 7.312 7.128 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.903 7.657 7.719 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.564 6.247 10.182 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.500 5.525 11.160 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.890 5.511 12.038 1.00 0.00 H new ATOM 323 N SER A 25 -1.252 5.405 4.845 1.00 0.00 N ATOM 324 CA SER A 25 -0.182 4.768 4.085 1.00 0.00 C ATOM 325 C SER A 25 0.945 4.317 5.009 1.00 0.00 C ATOM 326 O SER A 25 1.346 3.153 4.996 1.00 0.00 O ATOM 327 CB SER A 25 0.363 5.728 3.027 1.00 0.00 C ATOM 328 OG SER A 25 -0.621 6.024 2.051 1.00 0.00 O ATOM 0 H SER A 25 -1.717 6.171 4.357 1.00 0.00 H new ATOM 0 HA SER A 25 -0.595 3.890 3.589 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.695 6.650 3.505 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.236 5.286 2.546 1.00 0.00 H new ATOM 0 HG SER A 25 -1.419 5.479 2.215 1.00 0.00 H new ATOM 334 N SER A 26 1.453 5.248 5.810 1.00 0.00 N ATOM 335 CA SER A 26 2.538 4.949 6.738 1.00 0.00 C ATOM 336 C SER A 26 2.412 3.529 7.282 1.00 0.00 C ATOM 337 O SER A 26 3.249 2.669 7.004 1.00 0.00 O ATOM 338 CB SER A 26 2.539 5.952 7.894 1.00 0.00 C ATOM 339 OG SER A 26 2.342 7.274 7.423 1.00 0.00 O ATOM 0 H SER A 26 1.131 6.215 5.835 1.00 0.00 H new ATOM 0 HA SER A 26 3.480 5.029 6.195 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.753 5.695 8.604 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.485 5.891 8.431 1.00 0.00 H new ATOM 0 HG SER A 26 2.345 7.895 8.181 1.00 0.00 H new ATOM 345 N LEU A 27 1.360 3.291 8.057 1.00 0.00 N ATOM 346 CA LEU A 27 1.123 1.975 8.641 1.00 0.00 C ATOM 347 C LEU A 27 1.438 0.870 7.638 1.00 0.00 C ATOM 348 O LEU A 27 2.089 -0.121 7.973 1.00 0.00 O ATOM 349 CB LEU A 27 -0.329 1.857 9.108 1.00 0.00 C ATOM 350 CG LEU A 27 -0.635 2.422 10.496 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.138 2.504 10.719 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.020 1.572 11.574 1.00 0.00 C ATOM 0 H LEU A 27 0.658 3.991 8.296 1.00 0.00 H new ATOM 0 HA LEU A 27 1.785 1.861 9.499 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.965 2.364 8.383 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.609 0.804 9.096 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.224 3.430 10.556 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.337 2.908 11.712 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.583 3.155 9.966 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.573 1.508 10.639 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.208 1.989 12.555 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.361 0.553 11.515 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.100 1.565 11.425 1.00 0.00 H new ATOM 364 N LEU A 28 0.973 1.046 6.406 1.00 0.00 N ATOM 365 CA LEU A 28 1.207 0.065 5.352 1.00 0.00 C ATOM 366 C LEU A 28 2.670 0.068 4.920 1.00 0.00 C ATOM 367 O LEU A 28 3.238 -0.980 4.611 1.00 0.00 O ATOM 368 CB LEU A 28 0.307 0.354 4.150 1.00 0.00 C ATOM 369 CG LEU A 28 0.696 -0.332 2.840 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.369 -1.816 2.897 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.009 0.327 1.663 1.00 0.00 C ATOM 0 H LEU A 28 0.432 1.859 6.112 1.00 0.00 H new ATOM 0 HA LEU A 28 0.967 -0.922 5.748 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.711 0.057 4.404 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.293 1.431 3.983 1.00 0.00 H new ATOM 0 HG LEU A 28 1.772 -0.223 2.701 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.653 -2.287 1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.920 -2.279 3.716 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.701 -1.947 3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.280 -0.174 0.739 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.088 0.250 1.796 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.276 1.378 1.610 1.00 0.00 H new ATOM 383 N ILE A 29 3.273 1.252 4.902 1.00 0.00 N ATOM 384 CA ILE A 29 4.671 1.390 4.511 1.00 0.00 C ATOM 385 C ILE A 29 5.571 0.502 5.363 1.00 0.00 C ATOM 386 O ILE A 29 6.466 -0.166 4.847 1.00 0.00 O ATOM 387 CB ILE A 29 5.147 2.850 4.632 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.302 3.761 3.739 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.619 2.959 4.266 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.641 5.228 3.880 1.00 0.00 C ATOM 0 H ILE A 29 2.816 2.129 5.153 1.00 0.00 H new ATOM 0 HA ILE A 29 4.739 1.078 3.469 1.00 0.00 H new ATOM 0 HB ILE A 29 5.025 3.172 5.666 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.437 3.464 2.699 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.249 3.615 3.978 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.941 3.997 4.356 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.208 2.337 4.939 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.765 2.622 3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.003 5.814 3.218 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.479 5.541 4.911 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.686 5.387 3.612 1.00 0.00 H new ATOM 402 N GLU A 30 5.325 0.498 6.669 1.00 0.00 N ATOM 403 CA GLU A 30 6.113 -0.310 7.592 1.00 0.00 C ATOM 404 C GLU A 30 5.776 -1.791 7.443 1.00 0.00 C ATOM 405 O GLU A 30 6.640 -2.655 7.600 1.00 0.00 O ATOM 406 CB GLU A 30 5.867 0.137 9.035 1.00 0.00 C ATOM 407 CG GLU A 30 6.534 1.457 9.385 1.00 0.00 C ATOM 408 CD GLU A 30 8.043 1.402 9.249 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.708 0.935 10.197 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.559 1.826 8.193 1.00 0.00 O ATOM 0 H GLU A 30 4.587 1.045 7.112 1.00 0.00 H new ATOM 0 HA GLU A 30 7.166 -0.168 7.350 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.793 0.227 9.201 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.231 -0.635 9.713 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.143 2.241 8.736 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.275 1.731 10.408 1.00 0.00 H new ATOM 417 N HIS A 31 4.514 -2.077 7.138 1.00 0.00 N ATOM 418 CA HIS A 31 4.062 -3.453 6.968 1.00 0.00 C ATOM 419 C HIS A 31 4.694 -4.083 5.730 1.00 0.00 C ATOM 420 O HIS A 31 5.187 -5.209 5.778 1.00 0.00 O ATOM 421 CB HIS A 31 2.538 -3.502 6.858 1.00 0.00 C ATOM 422 CG HIS A 31 2.022 -4.762 6.234 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.651 -5.868 6.968 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.816 -5.087 4.936 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.239 -6.820 6.150 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.329 -6.371 4.911 1.00 0.00 N ATOM 0 H HIS A 31 3.787 -1.374 7.004 1.00 0.00 H new ATOM 0 HA HIS A 31 4.374 -4.023 7.844 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.107 -3.396 7.853 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.197 -2.649 6.271 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.000 -4.455 4.080 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.888 -7.798 6.444 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.078 -6.893 4.072 1.00 0.00 H new ATOM 434 N GLN A 32 4.673 -3.348 4.622 1.00 0.00 N ATOM 435 CA GLN A 32 5.242 -3.836 3.372 1.00 0.00 C ATOM 436 C GLN A 32 6.657 -4.365 3.587 1.00 0.00 C ATOM 437 O GLN A 32 7.024 -5.414 3.060 1.00 0.00 O ATOM 438 CB GLN A 32 5.256 -2.722 2.324 1.00 0.00 C ATOM 439 CG GLN A 32 3.869 -2.308 1.858 1.00 0.00 C ATOM 440 CD GLN A 32 3.892 -1.064 0.992 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.642 -0.123 1.256 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.067 -1.051 -0.049 1.00 0.00 N ATOM 0 H GLN A 32 4.268 -2.413 4.565 1.00 0.00 H new ATOM 0 HA GLN A 32 4.618 -4.655 3.014 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.766 -1.852 2.737 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.836 -3.052 1.462 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.418 -3.128 1.298 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.236 -2.129 2.727 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.463 -1.852 -0.231 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.038 -0.240 -0.667 1.00 0.00 H new ATOM 451 N ALA A 33 7.446 -3.630 4.365 1.00 0.00 N ATOM 452 CA ALA A 33 8.819 -4.026 4.651 1.00 0.00 C ATOM 453 C ALA A 33 8.898 -5.503 5.024 1.00 0.00 C ATOM 454 O ALA A 33 9.864 -6.188 4.685 1.00 0.00 O ATOM 455 CB ALA A 33 9.394 -3.166 5.766 1.00 0.00 C ATOM 0 H ALA A 33 7.157 -2.758 4.808 1.00 0.00 H new ATOM 0 HA ALA A 33 9.411 -3.875 3.748 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.420 -3.472 5.970 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.381 -2.119 5.462 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.793 -3.289 6.667 1.00 0.00 H new ATOM 461 N LEU A 34 7.878 -5.987 5.724 1.00 0.00 N ATOM 462 CA LEU A 34 7.832 -7.383 6.144 1.00 0.00 C ATOM 463 C LEU A 34 7.948 -8.317 4.943 1.00 0.00 C ATOM 464 O LEU A 34 8.577 -9.373 5.024 1.00 0.00 O ATOM 465 CB LEU A 34 6.533 -7.666 6.901 1.00 0.00 C ATOM 466 CG LEU A 34 5.317 -8.012 6.041 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.235 -9.513 5.812 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.041 -7.499 6.692 1.00 0.00 C ATOM 0 H LEU A 34 7.072 -5.433 6.013 1.00 0.00 H new ATOM 0 HA LEU A 34 8.678 -7.566 6.806 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.711 -8.490 7.592 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.289 -6.791 7.504 1.00 0.00 H new ATOM 0 HG LEU A 34 5.429 -7.524 5.073 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.363 -9.740 5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.137 -9.853 5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.146 -10.023 6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.186 -7.754 6.066 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.923 -7.959 7.673 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.099 -6.416 6.803 1.00 0.00 H new ATOM 480 N HIS A 35 7.340 -7.920 3.830 1.00 0.00 N ATOM 481 CA HIS A 35 7.378 -8.720 2.611 1.00 0.00 C ATOM 482 C HIS A 35 8.757 -8.656 1.961 1.00 0.00 C ATOM 483 O HIS A 35 9.357 -9.685 1.652 1.00 0.00 O ATOM 484 CB HIS A 35 6.313 -8.237 1.626 1.00 0.00 C ATOM 485 CG HIS A 35 4.911 -8.428 2.118 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.385 -9.663 2.430 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.926 -7.530 2.352 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.135 -9.517 2.834 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.833 -8.232 2.796 1.00 0.00 N ATOM 0 H HIS A 35 6.815 -7.049 3.747 1.00 0.00 H new ATOM 0 HA HIS A 35 7.171 -9.756 2.879 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.475 -7.179 1.418 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.434 -8.770 0.683 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.882 -10.551 2.360 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.988 -6.461 2.215 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.473 -10.313 3.143 1.00 0.00 H new