USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 182 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 12 GLN : amide:sc= -0.348 X(o=-0.35,f=-0.52) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0152 USER MOD Single : A 21 HIS : no HD1:sc= -0.0656 X(o=-0.066,f=-0.32) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -13.227 4.523 0.177 1.00 0.00 N ATOM 115 CA LEU A 7 -12.463 3.969 -0.981 1.00 0.00 C ATOM 116 C LEU A 7 -11.746 2.666 -0.582 1.00 0.00 C ATOM 117 O LEU A 7 -10.658 2.400 -1.059 1.00 0.00 O ATOM 118 CB LEU A 7 -11.459 5.067 -1.355 1.00 0.00 C ATOM 119 CG LEU A 7 -11.959 5.826 -2.585 1.00 0.00 C ATOM 120 CD1 LEU A 7 -11.321 7.216 -2.629 1.00 0.00 C ATOM 121 CD2 LEU A 7 -11.581 5.052 -3.852 1.00 0.00 C ATOM 0 HA LEU A 7 -13.109 3.714 -1.821 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.330 5.755 -0.519 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.483 4.627 -1.559 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.043 5.928 -2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.680 7.753 -3.507 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.591 7.769 -1.729 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.237 7.117 -2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.937 5.593 -4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.497 4.948 -3.905 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.039 4.063 -3.825 1.00 0.00 H new ATOM 133 N ILE A 8 -12.336 1.853 0.280 1.00 0.00 N ATOM 134 CA ILE A 8 -11.669 0.561 0.695 1.00 0.00 C ATOM 135 C ILE A 8 -11.266 -0.253 -0.538 1.00 0.00 C ATOM 136 O ILE A 8 -10.166 -0.764 -0.610 1.00 0.00 O ATOM 137 CB ILE A 8 -12.645 -0.288 1.538 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.110 -0.133 1.089 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.520 0.082 3.013 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.733 -1.517 0.896 1.00 0.00 C ATOM 0 H ILE A 8 -13.244 2.027 0.711 1.00 0.00 H new ATOM 0 HA ILE A 8 -10.783 0.809 1.279 1.00 0.00 H new ATOM 0 HB ILE A 8 -12.368 -1.331 1.387 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.672 0.430 1.834 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.159 0.433 0.158 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.212 -0.522 3.600 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.500 -0.105 3.350 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.758 1.137 3.145 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.770 -1.408 0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -14.176 -2.064 0.135 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.698 -2.066 1.837 1.00 0.00 H new ATOM 152 N TRP A 9 -12.159 -0.367 -1.495 1.00 0.00 N ATOM 153 CA TRP A 9 -11.872 -1.145 -2.754 1.00 0.00 C ATOM 154 C TRP A 9 -10.546 -0.689 -3.387 1.00 0.00 C ATOM 155 O TRP A 9 -9.824 -1.488 -3.955 1.00 0.00 O ATOM 156 CB TRP A 9 -13.030 -0.864 -3.724 1.00 0.00 C ATOM 157 CG TRP A 9 -14.347 -1.228 -3.106 1.00 0.00 C ATOM 158 CD1 TRP A 9 -15.385 -0.375 -2.942 1.00 0.00 C ATOM 159 CD2 TRP A 9 -14.785 -2.512 -2.572 1.00 0.00 C ATOM 160 NE1 TRP A 9 -16.429 -1.052 -2.340 1.00 0.00 N ATOM 161 CE2 TRP A 9 -16.110 -2.371 -2.092 1.00 0.00 C ATOM 162 CE3 TRP A 9 -14.170 -3.770 -2.455 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -16.797 -3.442 -1.519 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -14.857 -4.848 -1.881 1.00 0.00 C ATOM 165 CH2 TRP A 9 -16.168 -4.685 -1.413 1.00 0.00 C ATOM 0 H TRP A 9 -13.089 0.051 -1.460 1.00 0.00 H new ATOM 0 HA TRP A 9 -11.784 -2.209 -2.532 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -13.032 0.191 -3.998 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.886 -1.432 -4.643 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -15.396 0.665 -3.234 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -17.327 -0.628 -2.107 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.159 -3.907 -2.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -17.807 -3.311 -1.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -14.373 -5.810 -1.799 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -16.692 -5.520 -0.971 1.00 0.00 H new ATOM 176 N TRP A 10 -10.229 0.582 -3.288 1.00 0.00 N ATOM 177 CA TRP A 10 -8.957 1.107 -3.872 1.00 0.00 C ATOM 178 C TRP A 10 -7.843 1.105 -2.812 1.00 0.00 C ATOM 179 O TRP A 10 -6.742 0.660 -3.073 1.00 0.00 O ATOM 180 CB TRP A 10 -9.283 2.538 -4.326 1.00 0.00 C ATOM 181 CG TRP A 10 -8.152 3.090 -5.141 1.00 0.00 C ATOM 182 CD1 TRP A 10 -7.608 4.318 -4.983 1.00 0.00 C ATOM 183 CD2 TRP A 10 -7.420 2.458 -6.233 1.00 0.00 C ATOM 184 NE1 TRP A 10 -6.591 4.481 -5.907 1.00 0.00 N ATOM 185 CE2 TRP A 10 -6.436 3.361 -6.699 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.513 1.200 -6.855 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -5.576 3.028 -7.747 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -6.651 0.862 -7.909 1.00 0.00 C ATOM 189 CH2 TRP A 10 -5.685 1.774 -8.354 1.00 0.00 C ATOM 0 H TRP A 10 -10.805 1.283 -2.822 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.599 0.496 -4.700 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.201 2.541 -4.914 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.459 3.172 -3.457 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.917 5.052 -4.254 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.025 5.325 -5.992 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.253 0.489 -6.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.832 3.734 -8.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.733 -0.106 -8.380 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.025 1.508 -9.166 1.00 0.00 H new ATOM 200 N LEU A 11 -8.129 1.604 -1.628 1.00 0.00 N ATOM 201 CA LEU A 11 -7.109 1.653 -0.526 1.00 0.00 C ATOM 202 C LEU A 11 -6.564 0.260 -0.182 1.00 0.00 C ATOM 203 O LEU A 11 -5.369 0.109 -0.015 1.00 0.00 O ATOM 204 CB LEU A 11 -7.826 2.258 0.694 1.00 0.00 C ATOM 205 CG LEU A 11 -7.386 3.711 0.929 1.00 0.00 C ATOM 206 CD1 LEU A 11 -5.860 3.795 1.047 1.00 0.00 C ATOM 207 CD2 LEU A 11 -7.861 4.594 -0.232 1.00 0.00 C ATOM 0 H LEU A 11 -9.041 1.985 -1.376 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.250 2.248 -0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.905 2.222 0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.609 1.661 1.580 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.832 4.063 1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.564 4.831 1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.526 3.183 1.885 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.403 3.431 0.127 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.546 5.623 -0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.427 4.233 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.948 4.554 -0.298 1.00 0.00 H new ATOM 219 N GLN A 12 -7.415 -0.740 -0.073 1.00 0.00 N ATOM 220 CA GLN A 12 -6.944 -2.129 0.263 1.00 0.00 C ATOM 221 C GLN A 12 -5.839 -2.568 -0.705 1.00 0.00 C ATOM 222 O GLN A 12 -4.781 -2.998 -0.283 1.00 0.00 O ATOM 223 CB GLN A 12 -8.180 -3.026 0.131 1.00 0.00 C ATOM 224 CG GLN A 12 -7.867 -4.436 0.645 1.00 0.00 C ATOM 225 CD GLN A 12 -7.450 -5.336 -0.524 1.00 0.00 C ATOM 226 OE1 GLN A 12 -8.183 -5.481 -1.482 1.00 0.00 O ATOM 227 NE2 GLN A 12 -6.298 -5.949 -0.493 1.00 0.00 N ATOM 0 H GLN A 12 -8.423 -0.652 -0.203 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.519 -2.184 1.265 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.009 -2.601 0.696 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.495 -3.072 -0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.069 -4.394 1.386 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.742 -4.854 1.143 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.679 -5.831 0.309 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.017 -6.546 -1.271 1.00 0.00 H new ATOM 236 N TYR A 13 -6.076 -2.449 -1.991 1.00 0.00 N ATOM 237 CA TYR A 13 -5.035 -2.847 -2.986 1.00 0.00 C ATOM 238 C TYR A 13 -3.876 -1.840 -2.926 1.00 0.00 C ATOM 239 O TYR A 13 -2.724 -2.217 -3.031 1.00 0.00 O ATOM 240 CB TYR A 13 -5.720 -2.819 -4.356 1.00 0.00 C ATOM 241 CG TYR A 13 -5.042 -3.816 -5.263 1.00 0.00 C ATOM 242 CD1 TYR A 13 -3.947 -3.422 -6.040 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.506 -5.135 -5.323 1.00 0.00 C ATOM 244 CE1 TYR A 13 -3.316 -4.346 -6.879 1.00 0.00 C ATOM 245 CE2 TYR A 13 -4.874 -6.060 -6.161 1.00 0.00 C ATOM 246 CZ TYR A 13 -3.780 -5.665 -6.939 1.00 0.00 C ATOM 247 OH TYR A 13 -3.157 -6.577 -7.765 1.00 0.00 O ATOM 0 H TYR A 13 -6.944 -2.094 -2.391 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.625 -3.837 -2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.778 -3.062 -4.253 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.662 -1.819 -4.786 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.589 -2.404 -5.992 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.351 -5.439 -4.723 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.472 -4.042 -7.480 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.230 -7.078 -6.207 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.602 -7.446 -7.687 1.00 0.00 H new ATOM 257 N PHE A 14 -4.183 -0.570 -2.748 1.00 0.00 N ATOM 258 CA PHE A 14 -3.119 0.483 -2.665 1.00 0.00 C ATOM 259 C PHE A 14 -2.151 0.179 -1.512 1.00 0.00 C ATOM 260 O PHE A 14 -0.967 0.431 -1.627 1.00 0.00 O ATOM 261 CB PHE A 14 -3.847 1.809 -2.411 1.00 0.00 C ATOM 262 CG PHE A 14 -3.169 2.909 -3.187 1.00 0.00 C ATOM 263 CD1 PHE A 14 -1.957 3.444 -2.730 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.748 3.394 -4.364 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.327 4.463 -3.451 1.00 0.00 C ATOM 266 CE2 PHE A 14 -3.118 4.415 -5.085 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.906 4.950 -4.629 1.00 0.00 C ATOM 0 H PHE A 14 -5.136 -0.219 -2.656 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.530 0.521 -3.581 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.891 1.727 -2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.840 2.042 -1.346 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.510 3.069 -1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -4.681 2.981 -4.717 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.393 4.875 -3.099 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.566 4.790 -5.993 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.419 5.737 -5.186 1.00 0.00 H new ATOM 277 N ILE A 15 -2.650 -0.360 -0.416 1.00 0.00 N ATOM 278 CA ILE A 15 -1.773 -0.695 0.756 1.00 0.00 C ATOM 279 C ILE A 15 -0.642 -1.636 0.304 1.00 0.00 C ATOM 280 O ILE A 15 0.475 -1.526 0.779 1.00 0.00 O ATOM 281 CB ILE A 15 -2.698 -1.367 1.789 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.539 -0.292 2.492 1.00 0.00 C ATOM 283 CG2 ILE A 15 -1.874 -2.119 2.843 1.00 0.00 C ATOM 284 CD1 ILE A 15 -4.831 -0.915 3.027 1.00 0.00 C ATOM 0 H ILE A 15 -3.637 -0.583 -0.285 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.294 0.184 1.187 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.344 -2.075 1.269 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.971 0.150 3.311 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.773 0.513 1.796 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.545 -2.587 3.564 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.273 -2.887 2.355 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.218 -1.418 3.360 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.425 -0.149 3.525 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.402 -1.336 2.199 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.587 -1.704 3.738 1.00 0.00 H new ATOM 296 N THR A 16 -0.917 -2.543 -0.613 1.00 0.00 N ATOM 297 CA THR A 16 0.148 -3.478 -1.105 1.00 0.00 C ATOM 298 C THR A 16 1.276 -2.650 -1.738 1.00 0.00 C ATOM 299 O THR A 16 2.445 -2.870 -1.470 1.00 0.00 O ATOM 300 CB THR A 16 -0.513 -4.381 -2.158 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.743 -4.897 -1.658 1.00 0.00 O ATOM 302 CG2 THR A 16 0.423 -5.541 -2.503 1.00 0.00 C ATOM 0 H THR A 16 -1.834 -2.673 -1.040 1.00 0.00 H new ATOM 0 HA THR A 16 0.572 -4.079 -0.301 1.00 0.00 H new ATOM 0 HB THR A 16 -0.710 -3.792 -3.054 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.157 -5.470 -2.337 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.049 -6.179 -3.250 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.359 -5.148 -2.901 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.627 -6.124 -1.605 1.00 0.00 H new ATOM 310 N ARG A 17 0.922 -1.687 -2.561 1.00 0.00 N ATOM 311 CA ARG A 17 1.954 -0.816 -3.208 1.00 0.00 C ATOM 312 C ARG A 17 2.535 0.128 -2.148 1.00 0.00 C ATOM 313 O ARG A 17 3.727 0.364 -2.118 1.00 0.00 O ATOM 314 CB ARG A 17 1.223 -0.025 -4.302 1.00 0.00 C ATOM 315 CG ARG A 17 1.591 -0.580 -5.682 1.00 0.00 C ATOM 316 CD ARG A 17 2.388 0.469 -6.469 1.00 0.00 C ATOM 317 NE ARG A 17 3.525 -0.278 -7.085 1.00 0.00 N ATOM 318 CZ ARG A 17 4.713 -0.237 -6.541 1.00 0.00 C ATOM 319 NH1 ARG A 17 5.020 -1.078 -5.585 1.00 0.00 N ATOM 320 NH2 ARG A 17 5.590 0.644 -6.951 1.00 0.00 N ATOM 0 H ARG A 17 -0.042 -1.468 -2.812 1.00 0.00 H new ATOM 0 HA ARG A 17 2.776 -1.390 -3.637 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.145 -0.089 -4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.492 1.030 -4.241 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.180 -1.491 -5.573 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.687 -0.849 -6.229 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.769 0.942 -7.232 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.748 1.262 -5.814 1.00 0.00 H new ATOM 0 HE ARG A 17 3.374 -0.823 -7.934 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.333 -1.762 -5.267 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.946 -1.049 -5.158 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.346 1.298 -7.695 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.517 0.676 -6.527 1.00 0.00 H new ATOM 334 N ALA A 18 1.694 0.658 -1.283 1.00 0.00 N ATOM 335 CA ALA A 18 2.161 1.589 -0.204 1.00 0.00 C ATOM 336 C ALA A 18 3.247 0.920 0.652 1.00 0.00 C ATOM 337 O ALA A 18 4.267 1.527 0.927 1.00 0.00 O ATOM 338 CB ALA A 18 0.922 1.897 0.643 1.00 0.00 C ATOM 0 H ALA A 18 0.690 0.480 -1.282 1.00 0.00 H new ATOM 0 HA ALA A 18 2.599 2.497 -0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.194 2.575 1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.161 2.365 0.018 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.528 0.971 1.062 1.00 0.00 H new ATOM 344 N GLU A 19 3.044 -0.318 1.066 1.00 0.00 N ATOM 345 CA GLU A 19 4.077 -1.025 1.898 1.00 0.00 C ATOM 346 C GLU A 19 5.388 -1.126 1.100 1.00 0.00 C ATOM 347 O GLU A 19 6.454 -0.825 1.610 1.00 0.00 O ATOM 348 CB GLU A 19 3.501 -2.417 2.203 1.00 0.00 C ATOM 349 CG GLU A 19 3.610 -2.713 3.708 1.00 0.00 C ATOM 350 CD GLU A 19 2.230 -3.057 4.289 1.00 0.00 C ATOM 351 OE1 GLU A 19 1.590 -3.965 3.779 1.00 0.00 O ATOM 352 OE2 GLU A 19 1.836 -2.407 5.244 1.00 0.00 O ATOM 0 H GLU A 19 2.208 -0.866 0.862 1.00 0.00 H new ATOM 0 HA GLU A 19 4.299 -0.494 2.824 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.458 -2.465 1.889 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.040 -3.175 1.635 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.298 -3.542 3.873 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.024 -1.848 4.226 1.00 0.00 H new ATOM 359 N ALA A 20 5.307 -1.530 -0.151 1.00 0.00 N ATOM 360 CA ALA A 20 6.533 -1.638 -1.010 1.00 0.00 C ATOM 361 C ALA A 20 7.168 -0.246 -1.163 1.00 0.00 C ATOM 362 O ALA A 20 8.378 -0.107 -1.152 1.00 0.00 O ATOM 363 CB ALA A 20 6.049 -2.162 -2.365 1.00 0.00 C ATOM 0 H ALA A 20 4.437 -1.791 -0.615 1.00 0.00 H new ATOM 0 HA ALA A 20 7.284 -2.301 -0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.899 -2.264 -3.040 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.574 -3.134 -2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.329 -1.462 -2.790 1.00 0.00 H new ATOM 369 N HIS A 21 6.353 0.782 -1.286 1.00 0.00 N ATOM 370 CA HIS A 21 6.882 2.179 -1.420 1.00 0.00 C ATOM 371 C HIS A 21 7.605 2.611 -0.129 1.00 0.00 C ATOM 372 O HIS A 21 8.391 3.538 -0.146 1.00 0.00 O ATOM 373 CB HIS A 21 5.658 3.068 -1.674 1.00 0.00 C ATOM 374 CG HIS A 21 5.494 3.291 -3.152 1.00 0.00 C ATOM 375 ND1 HIS A 21 6.080 4.362 -3.805 1.00 0.00 N ATOM 376 CD2 HIS A 21 4.815 2.587 -4.117 1.00 0.00 C ATOM 377 CE1 HIS A 21 5.747 4.273 -5.106 1.00 0.00 C ATOM 378 NE2 HIS A 21 4.977 3.209 -5.350 1.00 0.00 N ATOM 0 H HIS A 21 5.336 0.709 -1.299 1.00 0.00 H new ATOM 0 HA HIS A 21 7.607 2.255 -2.230 1.00 0.00 H new ATOM 0 HB2 HIS A 21 4.763 2.598 -1.266 1.00 0.00 H new ATOM 0 HB3 HIS A 21 5.778 4.023 -1.163 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.243 1.688 -3.944 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.064 4.977 -5.861 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.591 2.916 -6.248 1.00 0.00 H new ATOM 386 N LEU A 22 7.349 1.944 0.979 1.00 0.00 N ATOM 387 CA LEU A 22 8.013 2.292 2.277 1.00 0.00 C ATOM 388 C LEU A 22 9.310 1.476 2.468 1.00 0.00 C ATOM 389 O LEU A 22 10.049 1.708 3.411 1.00 0.00 O ATOM 390 CB LEU A 22 6.979 1.922 3.349 1.00 0.00 C ATOM 391 CG LEU A 22 7.287 2.648 4.666 1.00 0.00 C ATOM 392 CD1 LEU A 22 6.064 3.457 5.104 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.624 1.619 5.751 1.00 0.00 C ATOM 0 H LEU A 22 6.697 1.162 1.035 1.00 0.00 H new ATOM 0 HA LEU A 22 8.303 3.342 2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.979 2.188 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.984 0.844 3.511 1.00 0.00 H new ATOM 0 HG LEU A 22 8.135 3.317 4.518 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.284 3.972 6.039 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.818 4.190 4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.217 2.786 5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.843 2.135 6.686 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.775 0.951 5.895 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.494 1.039 5.444 1.00 0.00 H new ATOM 405 N GLN A 23 9.601 0.529 1.597 1.00 0.00 N ATOM 406 CA GLN A 23 10.850 -0.287 1.748 1.00 0.00 C ATOM 407 C GLN A 23 12.059 0.399 1.079 1.00 0.00 C ATOM 408 O GLN A 23 12.829 -0.235 0.380 1.00 0.00 O ATOM 409 CB GLN A 23 10.528 -1.636 1.085 1.00 0.00 C ATOM 410 CG GLN A 23 10.943 -2.779 2.017 1.00 0.00 C ATOM 411 CD GLN A 23 10.500 -4.123 1.427 1.00 0.00 C ATOM 412 OE1 GLN A 23 9.349 -4.299 1.079 1.00 0.00 O ATOM 413 NE2 GLN A 23 11.369 -5.090 1.298 1.00 0.00 N ATOM 0 H GLN A 23 9.025 0.289 0.790 1.00 0.00 H new ATOM 0 HA GLN A 23 11.130 -0.408 2.794 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.462 -1.700 0.867 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.054 -1.720 0.134 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.024 -2.772 2.156 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.494 -2.639 3.000 1.00 0.00 H new ATOM 0 HE21 GLN A 23 12.337 -4.948 1.588 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.080 -5.987 0.907 1.00 0.00 H new ATOM 422 N VAL A 24 12.235 1.686 1.297 1.00 0.00 N ATOM 423 CA VAL A 24 13.395 2.429 0.690 1.00 0.00 C ATOM 424 C VAL A 24 13.932 3.504 1.658 1.00 0.00 C ATOM 425 O VAL A 24 14.534 4.476 1.233 1.00 0.00 O ATOM 426 CB VAL A 24 12.871 3.091 -0.597 1.00 0.00 C ATOM 427 CG1 VAL A 24 12.642 2.035 -1.682 1.00 0.00 C ATOM 428 CG2 VAL A 24 11.558 3.839 -0.328 1.00 0.00 C ATOM 0 H VAL A 24 11.619 2.259 1.875 1.00 0.00 H new ATOM 0 HA VAL A 24 14.218 1.746 0.480 1.00 0.00 H new ATOM 0 HB VAL A 24 13.621 3.805 -0.939 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.271 2.517 -2.587 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.582 1.528 -1.900 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.909 1.307 -1.333 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.206 4.299 -1.251 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.808 3.138 0.037 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.727 4.612 0.421 1.00 0.00 H new ATOM 438 N TRP A 25 13.721 3.341 2.947 1.00 0.00 N ATOM 439 CA TRP A 25 14.211 4.349 3.944 1.00 0.00 C ATOM 440 C TRP A 25 14.656 3.652 5.241 1.00 0.00 C ATOM 441 O TRP A 25 15.762 3.860 5.707 1.00 0.00 O ATOM 442 CB TRP A 25 13.014 5.274 4.210 1.00 0.00 C ATOM 443 CG TRP A 25 13.157 6.538 3.420 1.00 0.00 C ATOM 444 CD1 TRP A 25 12.558 6.784 2.231 1.00 0.00 C ATOM 445 CD2 TRP A 25 13.933 7.731 3.741 1.00 0.00 C ATOM 446 NE1 TRP A 25 12.918 8.049 1.802 1.00 0.00 N ATOM 447 CE2 TRP A 25 13.764 8.672 2.697 1.00 0.00 C ATOM 448 CE3 TRP A 25 14.759 8.083 4.823 1.00 0.00 C ATOM 449 CZ2 TRP A 25 14.392 9.919 2.728 1.00 0.00 C ATOM 450 CZ3 TRP A 25 15.392 9.335 4.858 1.00 0.00 C ATOM 451 CH2 TRP A 25 15.209 10.251 3.813 1.00 0.00 C ATOM 0 H TRP A 25 13.226 2.546 3.352 1.00 0.00 H new ATOM 0 HA TRP A 25 15.074 4.902 3.572 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.087 4.769 3.939 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.952 5.505 5.273 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.906 6.104 1.704 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.597 8.470 0.930 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.907 7.385 5.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.248 10.621 1.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 16.024 9.594 5.695 1.00 0.00 H new ATOM 0 HH2 TRP A 25 15.699 11.213 3.846 1.00 0.00 H new ATOM 462 N ILE A 26 13.805 2.834 5.821 1.00 0.00 N ATOM 463 CA ILE A 26 14.168 2.117 7.091 1.00 0.00 C ATOM 464 C ILE A 26 15.183 0.996 6.792 1.00 0.00 C ATOM 465 O ILE A 26 14.981 0.220 5.876 1.00 0.00 O ATOM 466 CB ILE A 26 12.859 1.525 7.644 1.00 0.00 C ATOM 467 CG1 ILE A 26 11.843 2.645 7.917 1.00 0.00 C ATOM 468 CG2 ILE A 26 13.141 0.781 8.955 1.00 0.00 C ATOM 469 CD1 ILE A 26 10.428 2.062 7.954 1.00 0.00 C ATOM 0 H ILE A 26 12.870 2.631 5.468 1.00 0.00 H new ATOM 0 HA ILE A 26 14.628 2.791 7.813 1.00 0.00 H new ATOM 0 HB ILE A 26 12.450 0.836 6.905 1.00 0.00 H new ATOM 0 HG12 ILE A 26 12.071 3.132 8.865 1.00 0.00 H new ATOM 0 HG13 ILE A 26 11.912 3.408 7.142 1.00 0.00 H new ATOM 0 HG21 ILE A 26 12.212 0.363 9.343 1.00 0.00 H new ATOM 0 HG22 ILE A 26 13.852 -0.024 8.771 1.00 0.00 H new ATOM 0 HG23 ILE A 26 13.560 1.475 9.684 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.711 2.860 8.148 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.202 1.595 6.995 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.363 1.315 8.745 1.00 0.00 H new