USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 283 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 15 SER OG : rot 150:sc= 0 USER MOD Set 1.2: A 19 MET CE :methyl -139:sc= -1.88! (180deg=-1.94) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 150:sc= -0.506 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -149:sc= -0.142 (180deg=-0.657) USER MOD ----------------------------------------------------------------- ATOM 91 N LEU A 10 19.513 -4.076 -0.740 1.00 0.00 N ATOM 92 CA LEU A 10 19.211 -4.268 0.669 1.00 0.00 C ATOM 93 C LEU A 10 18.495 -5.607 0.854 1.00 0.00 C ATOM 94 O LEU A 10 19.047 -6.533 1.447 1.00 0.00 O ATOM 95 CB LEU A 10 18.430 -3.072 1.217 1.00 0.00 C ATOM 96 CG LEU A 10 19.263 -1.853 1.616 1.00 0.00 C ATOM 97 CD1 LEU A 10 19.924 -2.063 2.980 1.00 0.00 C ATOM 98 CD2 LEU A 10 20.285 -1.508 0.531 1.00 0.00 C ATOM 0 HA LEU A 10 20.130 -4.314 1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.705 -2.761 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.864 -3.401 2.088 1.00 0.00 H new ATOM 0 HG LEU A 10 18.593 -0.998 1.711 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.510 -1.182 3.240 1.00 0.00 H new ATOM 0 HD12 LEU A 10 19.155 -2.223 3.736 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.578 -2.934 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.864 -0.638 0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.955 -2.354 0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 10 19.765 -1.286 -0.401 1.00 0.00 H new ATOM 110 N THR A 11 17.277 -5.668 0.337 1.00 0.00 N ATOM 111 CA THR A 11 16.480 -6.878 0.439 1.00 0.00 C ATOM 112 C THR A 11 15.470 -6.950 -0.708 1.00 0.00 C ATOM 113 O THR A 11 15.742 -6.476 -1.810 1.00 0.00 O ATOM 114 CB THR A 11 15.829 -6.902 1.823 1.00 0.00 C ATOM 115 OG1 THR A 11 14.985 -5.754 1.829 1.00 0.00 O ATOM 116 CG2 THR A 11 16.833 -6.631 2.946 1.00 0.00 C ATOM 0 H THR A 11 16.822 -4.898 -0.154 1.00 0.00 H new ATOM 0 HA THR A 11 17.101 -7.769 0.341 1.00 0.00 H new ATOM 0 HB THR A 11 15.355 -7.870 1.985 1.00 0.00 H new ATOM 0 HG1 THR A 11 14.522 -5.693 2.690 1.00 0.00 H new ATOM 0 HG21 THR A 11 16.320 -6.659 3.907 1.00 0.00 H new ATOM 0 HG22 THR A 11 17.613 -7.392 2.928 1.00 0.00 H new ATOM 0 HG23 THR A 11 17.282 -5.648 2.803 1.00 0.00 H new ATOM 124 N ALA A 12 14.325 -7.546 -0.410 1.00 0.00 N ATOM 125 CA ALA A 12 13.273 -7.685 -1.402 1.00 0.00 C ATOM 126 C ALA A 12 12.354 -6.463 -1.340 1.00 0.00 C ATOM 127 O ALA A 12 11.712 -6.114 -2.330 1.00 0.00 O ATOM 128 CB ALA A 12 12.518 -8.995 -1.166 1.00 0.00 C ATOM 0 H ALA A 12 14.103 -7.938 0.505 1.00 0.00 H new ATOM 0 HA ALA A 12 13.696 -7.729 -2.406 1.00 0.00 H new ATOM 0 HB1 ALA A 12 11.729 -9.099 -1.910 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.209 -9.834 -1.250 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.078 -8.987 -0.169 1.00 0.00 H new ATOM 134 N LEU A 13 12.320 -5.847 -0.168 1.00 0.00 N ATOM 135 CA LEU A 13 11.491 -4.671 0.036 1.00 0.00 C ATOM 136 C LEU A 13 12.290 -3.419 -0.330 1.00 0.00 C ATOM 137 O LEU A 13 11.943 -2.711 -1.274 1.00 0.00 O ATOM 138 CB LEU A 13 10.933 -4.650 1.460 1.00 0.00 C ATOM 139 CG LEU A 13 9.408 -4.702 1.584 1.00 0.00 C ATOM 140 CD1 LEU A 13 8.741 -3.864 0.492 1.00 0.00 C ATOM 141 CD2 LEU A 13 8.907 -6.147 1.584 1.00 0.00 C ATOM 0 H LEU A 13 12.853 -6.140 0.651 1.00 0.00 H new ATOM 0 HA LEU A 13 10.622 -4.698 -0.622 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.351 -5.496 2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.287 -3.746 1.955 1.00 0.00 H new ATOM 0 HG LEU A 13 9.128 -4.264 2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.658 -3.918 0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.064 -2.827 0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.025 -4.249 -0.487 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.821 -6.155 1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.198 -6.633 0.653 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.344 -6.684 2.426 1.00 0.00 H new ATOM 153 N GLU A 14 13.345 -3.184 0.436 1.00 0.00 N ATOM 154 CA GLU A 14 14.196 -2.029 0.204 1.00 0.00 C ATOM 155 C GLU A 14 14.522 -1.901 -1.285 1.00 0.00 C ATOM 156 O GLU A 14 14.545 -0.797 -1.827 1.00 0.00 O ATOM 157 CB GLU A 14 15.474 -2.113 1.040 1.00 0.00 C ATOM 158 CG GLU A 14 15.200 -1.740 2.499 1.00 0.00 C ATOM 159 CD GLU A 14 14.610 -0.333 2.604 1.00 0.00 C ATOM 160 OE1 GLU A 14 15.383 0.625 2.386 1.00 0.00 O ATOM 161 OE2 GLU A 14 13.398 -0.246 2.899 1.00 0.00 O ATOM 0 H GLU A 14 13.630 -3.774 1.218 1.00 0.00 H new ATOM 0 HA GLU A 14 13.656 -1.135 0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 14 15.880 -3.123 0.989 1.00 0.00 H new ATOM 0 HB3 GLU A 14 16.229 -1.445 0.625 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.511 -2.461 2.939 1.00 0.00 H new ATOM 0 HG3 GLU A 14 16.126 -1.794 3.072 1.00 0.00 H new ATOM 168 N SER A 15 14.768 -3.046 -1.905 1.00 0.00 N ATOM 169 CA SER A 15 15.093 -3.076 -3.321 1.00 0.00 C ATOM 170 C SER A 15 14.007 -2.354 -4.122 1.00 0.00 C ATOM 171 O SER A 15 14.244 -1.278 -4.667 1.00 0.00 O ATOM 172 CB SER A 15 15.253 -4.513 -3.819 1.00 0.00 C ATOM 173 OG SER A 15 15.405 -4.574 -5.235 1.00 0.00 O ATOM 0 H SER A 15 14.749 -3.960 -1.452 1.00 0.00 H new ATOM 0 HA SER A 15 16.044 -2.563 -3.465 1.00 0.00 H new ATOM 0 HB2 SER A 15 16.121 -4.968 -3.341 1.00 0.00 H new ATOM 0 HB3 SER A 15 14.383 -5.098 -3.522 1.00 0.00 H new ATOM 0 HG SER A 15 15.955 -5.350 -5.472 1.00 0.00 H new ATOM 179 N LEU A 16 12.838 -2.977 -4.168 1.00 0.00 N ATOM 180 CA LEU A 16 11.715 -2.408 -4.893 1.00 0.00 C ATOM 181 C LEU A 16 11.517 -0.954 -4.459 1.00 0.00 C ATOM 182 O LEU A 16 11.233 -0.089 -5.286 1.00 0.00 O ATOM 183 CB LEU A 16 10.468 -3.277 -4.718 1.00 0.00 C ATOM 184 CG LEU A 16 10.581 -4.720 -5.212 1.00 0.00 C ATOM 185 CD1 LEU A 16 9.230 -5.434 -5.135 1.00 0.00 C ATOM 186 CD2 LEU A 16 11.178 -4.772 -6.620 1.00 0.00 C ATOM 0 H LEU A 16 12.645 -3.870 -3.715 1.00 0.00 H new ATOM 0 HA LEU A 16 11.920 -2.397 -5.964 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.208 -3.296 -3.660 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.640 -2.799 -5.241 1.00 0.00 H new ATOM 0 HG LEU A 16 11.265 -5.254 -4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.339 -6.458 -5.492 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.883 -5.445 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.505 -4.908 -5.756 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.248 -5.809 -6.948 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.539 -4.217 -7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.173 -4.327 -6.610 1.00 0.00 H new ATOM 198 N ILE A 17 11.675 -0.730 -3.163 1.00 0.00 N ATOM 199 CA ILE A 17 11.517 0.604 -2.609 1.00 0.00 C ATOM 200 C ILE A 17 12.609 1.517 -3.172 1.00 0.00 C ATOM 201 O ILE A 17 12.406 2.723 -3.304 1.00 0.00 O ATOM 202 CB ILE A 17 11.489 0.550 -1.080 1.00 0.00 C ATOM 203 CG1 ILE A 17 10.213 -0.130 -0.580 1.00 0.00 C ATOM 204 CG2 ILE A 17 11.669 1.945 -0.479 1.00 0.00 C ATOM 205 CD1 ILE A 17 10.295 -0.412 0.922 1.00 0.00 C ATOM 0 H ILE A 17 11.911 -1.450 -2.480 1.00 0.00 H new ATOM 0 HA ILE A 17 10.559 1.029 -2.907 1.00 0.00 H new ATOM 0 HB ILE A 17 12.330 -0.056 -0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.352 0.506 -0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.058 -1.063 -1.121 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.645 1.878 0.609 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.627 2.357 -0.797 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.863 2.595 -0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.376 -0.896 1.252 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.142 -1.067 1.123 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.426 0.526 1.462 1.00 0.00 H new ATOM 217 N GLU A 18 13.741 0.907 -3.488 1.00 0.00 N ATOM 218 CA GLU A 18 14.864 1.650 -4.034 1.00 0.00 C ATOM 219 C GLU A 18 14.691 1.843 -5.542 1.00 0.00 C ATOM 220 O GLU A 18 15.516 2.488 -6.187 1.00 0.00 O ATOM 221 CB GLU A 18 16.189 0.952 -3.719 1.00 0.00 C ATOM 222 CG GLU A 18 16.951 1.692 -2.618 1.00 0.00 C ATOM 223 CD GLU A 18 18.250 2.292 -3.160 1.00 0.00 C ATOM 224 OE1 GLU A 18 18.188 2.880 -4.261 1.00 0.00 O ATOM 225 OE2 GLU A 18 19.276 2.149 -2.461 1.00 0.00 O ATOM 0 H GLU A 18 13.905 -0.094 -3.377 1.00 0.00 H new ATOM 0 HA GLU A 18 14.888 2.632 -3.562 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.998 -0.075 -3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.801 0.903 -4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.325 2.483 -2.206 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.176 1.006 -1.802 1.00 0.00 H new ATOM 232 N MET A 19 13.614 1.271 -6.059 1.00 0.00 N ATOM 233 CA MET A 19 13.322 1.372 -7.479 1.00 0.00 C ATOM 234 C MET A 19 12.370 2.535 -7.762 1.00 0.00 C ATOM 235 O MET A 19 12.226 2.960 -8.907 1.00 0.00 O ATOM 236 CB MET A 19 12.691 0.066 -7.965 1.00 0.00 C ATOM 237 CG MET A 19 13.646 -1.113 -7.765 1.00 0.00 C ATOM 238 SD MET A 19 13.273 -2.407 -8.936 1.00 0.00 S ATOM 239 CE MET A 19 14.310 -3.712 -8.297 1.00 0.00 C ATOM 0 H MET A 19 12.933 0.736 -5.520 1.00 0.00 H new ATOM 0 HA MET A 19 14.256 1.554 -8.010 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.763 -0.117 -7.423 1.00 0.00 H new ATOM 0 HB3 MET A 19 12.432 0.154 -9.020 1.00 0.00 H new ATOM 0 HG2 MET A 19 14.677 -0.782 -7.892 1.00 0.00 H new ATOM 0 HG3 MET A 19 13.557 -1.495 -6.748 1.00 0.00 H new ATOM 0 HE1 MET A 19 14.783 -4.239 -9.125 1.00 0.00 H new ATOM 0 HE2 MET A 19 15.078 -3.284 -7.653 1.00 0.00 H new ATOM 0 HE3 MET A 19 13.703 -4.411 -7.722 1.00 0.00 H new ATOM 249 N GLY A 20 11.744 3.018 -6.698 1.00 0.00 N ATOM 250 CA GLY A 20 10.810 4.124 -6.818 1.00 0.00 C ATOM 251 C GLY A 20 9.384 3.676 -6.490 1.00 0.00 C ATOM 252 O GLY A 20 8.487 4.504 -6.344 1.00 0.00 O ATOM 0 H GLY A 20 11.866 2.663 -5.749 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.106 4.929 -6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.845 4.526 -7.831 1.00 0.00 H new ATOM 256 N PHE A 21 9.220 2.365 -6.385 1.00 0.00 N ATOM 257 CA PHE A 21 7.919 1.796 -6.077 1.00 0.00 C ATOM 258 C PHE A 21 7.511 2.109 -4.636 1.00 0.00 C ATOM 259 O PHE A 21 8.366 2.288 -3.770 1.00 0.00 O ATOM 260 CB PHE A 21 8.043 0.280 -6.242 1.00 0.00 C ATOM 261 CG PHE A 21 7.931 -0.199 -7.691 1.00 0.00 C ATOM 262 CD1 PHE A 21 6.818 0.088 -8.418 1.00 0.00 C ATOM 263 CD2 PHE A 21 8.945 -0.911 -8.252 1.00 0.00 C ATOM 264 CE1 PHE A 21 6.714 -0.357 -9.763 1.00 0.00 C ATOM 265 CE2 PHE A 21 8.841 -1.356 -9.596 1.00 0.00 C ATOM 266 CZ PHE A 21 7.728 -1.070 -10.323 1.00 0.00 C ATOM 0 H PHE A 21 9.967 1.681 -6.508 1.00 0.00 H new ATOM 0 HA PHE A 21 7.163 2.217 -6.740 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.002 -0.042 -5.837 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.267 -0.204 -5.649 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.013 0.654 -7.973 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.829 -1.138 -7.675 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.830 -0.129 -10.341 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.646 -1.922 -10.041 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.649 -1.409 -11.345 1.00 0.00 H new ATOM 276 N PRO A 22 6.170 2.166 -4.418 1.00 0.00 N ATOM 277 CA PRO A 22 5.638 2.453 -3.096 1.00 0.00 C ATOM 278 C PRO A 22 5.771 1.239 -2.176 1.00 0.00 C ATOM 279 O PRO A 22 5.508 0.110 -2.589 1.00 0.00 O ATOM 280 CB PRO A 22 4.194 2.863 -3.334 1.00 0.00 C ATOM 281 CG PRO A 22 3.836 2.346 -4.718 1.00 0.00 C ATOM 282 CD PRO A 22 5.128 1.959 -5.419 1.00 0.00 C ATOM 0 HA PRO A 22 6.184 3.246 -2.586 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.537 2.437 -2.576 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.082 3.946 -3.281 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.170 1.487 -4.644 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.308 3.111 -5.287 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.101 0.922 -5.754 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.299 2.575 -6.302 1.00 0.00 H new ATOM 290 N ARG A 23 6.178 1.511 -0.945 1.00 0.00 N ATOM 291 CA ARG A 23 6.349 0.454 0.038 1.00 0.00 C ATOM 292 C ARG A 23 5.109 -0.442 0.074 1.00 0.00 C ATOM 293 O ARG A 23 5.205 -1.649 -0.147 1.00 0.00 O ATOM 294 CB ARG A 23 6.591 1.034 1.433 1.00 0.00 C ATOM 295 CG ARG A 23 6.902 -0.075 2.441 1.00 0.00 C ATOM 296 CD ARG A 23 7.717 0.466 3.617 1.00 0.00 C ATOM 297 NE ARG A 23 7.779 -0.544 4.697 1.00 0.00 N ATOM 298 CZ ARG A 23 8.353 -0.335 5.890 1.00 0.00 C ATOM 299 NH1 ARG A 23 8.917 0.850 6.163 1.00 0.00 N ATOM 300 NH2 ARG A 23 8.362 -1.309 6.809 1.00 0.00 N ATOM 0 H ARG A 23 6.394 2.448 -0.605 1.00 0.00 H new ATOM 0 HA ARG A 23 7.219 -0.134 -0.255 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.419 1.741 1.398 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.711 1.589 1.758 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.972 -0.509 2.808 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.455 -0.875 1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.724 0.719 3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.265 1.384 3.992 1.00 0.00 H new ATOM 0 HE ARG A 23 7.358 -1.457 4.522 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.909 1.592 5.463 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.354 1.010 7.071 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.932 -2.210 6.601 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.799 -1.150 7.717 1.00 0.00 H new ATOM 314 N GLY A 24 3.975 0.182 0.354 1.00 0.00 N ATOM 315 CA GLY A 24 2.718 -0.545 0.422 1.00 0.00 C ATOM 316 C GLY A 24 2.653 -1.628 -0.656 1.00 0.00 C ATOM 317 O GLY A 24 2.383 -2.791 -0.357 1.00 0.00 O ATOM 0 H GLY A 24 3.900 1.183 0.536 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.609 -1.000 1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.886 0.148 0.297 1.00 0.00 H new ATOM 321 N ARG A 25 2.904 -1.209 -1.887 1.00 0.00 N ATOM 322 CA ARG A 25 2.877 -2.130 -3.011 1.00 0.00 C ATOM 323 C ARG A 25 3.960 -3.198 -2.849 1.00 0.00 C ATOM 324 O ARG A 25 3.654 -4.371 -2.641 1.00 0.00 O ATOM 325 CB ARG A 25 3.093 -1.391 -4.334 1.00 0.00 C ATOM 326 CG ARG A 25 1.773 -1.221 -5.089 1.00 0.00 C ATOM 327 CD ARG A 25 1.979 -0.429 -6.381 1.00 0.00 C ATOM 328 NE ARG A 25 0.971 0.651 -6.478 1.00 0.00 N ATOM 329 CZ ARG A 25 0.832 1.456 -7.541 1.00 0.00 C ATOM 330 NH1 ARG A 25 1.636 1.308 -8.603 1.00 0.00 N ATOM 331 NH2 ARG A 25 -0.110 2.409 -7.541 1.00 0.00 N ATOM 0 H ARG A 25 3.127 -0.244 -2.131 1.00 0.00 H new ATOM 0 HA ARG A 25 1.895 -2.603 -3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.534 -0.413 -4.141 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.801 -1.943 -4.952 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.354 -2.200 -5.321 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.051 -0.707 -4.455 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.983 -0.004 -6.401 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.897 -1.093 -7.242 1.00 0.00 H new ATOM 0 HE ARG A 25 0.343 0.791 -5.687 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.353 0.583 -8.602 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.530 1.920 -9.412 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.721 2.522 -6.732 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.216 3.022 -8.350 1.00 0.00 H new ATOM 345 N ALA A 26 5.204 -2.753 -2.950 1.00 0.00 N ATOM 346 CA ALA A 26 6.335 -3.656 -2.817 1.00 0.00 C ATOM 347 C ALA A 26 6.064 -4.642 -1.679 1.00 0.00 C ATOM 348 O ALA A 26 6.036 -5.852 -1.894 1.00 0.00 O ATOM 349 CB ALA A 26 7.613 -2.845 -2.595 1.00 0.00 C ATOM 0 H ALA A 26 5.454 -1.779 -3.122 1.00 0.00 H new ATOM 0 HA ALA A 26 6.472 -4.236 -3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.461 -3.522 -2.495 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.776 -2.182 -3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.514 -2.251 -1.686 1.00 0.00 H new ATOM 355 N GLU A 27 5.871 -4.086 -0.492 1.00 0.00 N ATOM 356 CA GLU A 27 5.603 -4.901 0.681 1.00 0.00 C ATOM 357 C GLU A 27 4.462 -5.880 0.398 1.00 0.00 C ATOM 358 O GLU A 27 4.631 -7.091 0.533 1.00 0.00 O ATOM 359 CB GLU A 27 5.286 -4.026 1.896 1.00 0.00 C ATOM 360 CG GLU A 27 6.272 -4.291 3.035 1.00 0.00 C ATOM 361 CD GLU A 27 5.700 -3.822 4.375 1.00 0.00 C ATOM 362 OE1 GLU A 27 4.908 -4.595 4.955 1.00 0.00 O ATOM 363 OE2 GLU A 27 6.069 -2.702 4.788 1.00 0.00 O ATOM 0 H GLU A 27 5.895 -3.081 -0.317 1.00 0.00 H new ATOM 0 HA GLU A 27 6.500 -5.476 0.912 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.327 -2.974 1.612 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.270 -4.225 2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.498 -5.356 3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.211 -3.775 2.836 1.00 0.00 H new ATOM 370 N LYS A 28 3.326 -5.319 0.011 1.00 0.00 N ATOM 371 CA LYS A 28 2.157 -6.128 -0.292 1.00 0.00 C ATOM 372 C LYS A 28 2.559 -7.262 -1.237 1.00 0.00 C ATOM 373 O LYS A 28 2.343 -8.434 -0.933 1.00 0.00 O ATOM 374 CB LYS A 28 1.024 -5.252 -0.830 1.00 0.00 C ATOM 375 CG LYS A 28 -0.116 -6.109 -1.385 1.00 0.00 C ATOM 376 CD LYS A 28 -1.395 -5.285 -1.541 1.00 0.00 C ATOM 377 CE LYS A 28 -2.635 -6.143 -1.281 1.00 0.00 C ATOM 378 NZ LYS A 28 -3.701 -5.334 -0.649 1.00 0.00 N ATOM 0 H LYS A 28 3.190 -4.314 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 28 1.768 -6.590 0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.647 -4.610 -0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.406 -4.597 -1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.173 -6.524 -2.350 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.301 -6.951 -0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.378 -4.445 -0.847 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.442 -4.867 -2.546 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.997 -6.563 -2.219 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.375 -6.982 -0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.535 -5.931 -0.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.358 -4.953 0.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.960 -4.548 -1.279 1.00 0.00 H new ATOM 392 N ALA A 29 3.137 -6.874 -2.364 1.00 0.00 N ATOM 393 CA ALA A 29 3.571 -7.844 -3.356 1.00 0.00 C ATOM 394 C ALA A 29 4.481 -8.876 -2.688 1.00 0.00 C ATOM 395 O ALA A 29 4.187 -10.070 -2.702 1.00 0.00 O ATOM 396 CB ALA A 29 4.261 -7.118 -4.512 1.00 0.00 C ATOM 0 H ALA A 29 3.315 -5.901 -2.613 1.00 0.00 H new ATOM 0 HA ALA A 29 2.716 -8.378 -3.771 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.586 -7.845 -5.256 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.563 -6.418 -4.970 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.126 -6.573 -4.135 1.00 0.00 H new ATOM 402 N LEU A 30 5.570 -8.379 -2.120 1.00 0.00 N ATOM 403 CA LEU A 30 6.525 -9.243 -1.448 1.00 0.00 C ATOM 404 C LEU A 30 5.780 -10.169 -0.485 1.00 0.00 C ATOM 405 O LEU A 30 6.271 -11.246 -0.149 1.00 0.00 O ATOM 406 CB LEU A 30 7.621 -8.412 -0.778 1.00 0.00 C ATOM 407 CG LEU A 30 8.861 -8.126 -1.627 1.00 0.00 C ATOM 408 CD1 LEU A 30 9.353 -9.396 -2.324 1.00 0.00 C ATOM 409 CD2 LEU A 30 8.596 -6.993 -2.621 1.00 0.00 C ATOM 0 H LEU A 30 5.812 -7.388 -2.112 1.00 0.00 H new ATOM 0 HA LEU A 30 7.036 -9.879 -2.170 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.189 -7.460 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.937 -8.928 0.129 1.00 0.00 H new ATOM 0 HG LEU A 30 9.659 -7.792 -0.964 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.235 -9.165 -2.921 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.608 -10.146 -1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.567 -9.783 -2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.494 -6.810 -3.212 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.777 -7.274 -3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.329 -6.087 -2.077 1.00 0.00 H new ATOM 421 N ALA A 31 4.607 -9.716 -0.068 1.00 0.00 N ATOM 422 CA ALA A 31 3.789 -10.491 0.850 1.00 0.00 C ATOM 423 C ALA A 31 3.103 -11.623 0.083 1.00 0.00 C ATOM 424 O ALA A 31 3.341 -12.798 0.359 1.00 0.00 O ATOM 425 CB ALA A 31 2.787 -9.567 1.545 1.00 0.00 C ATOM 0 H ALA A 31 4.203 -8.822 -0.349 1.00 0.00 H new ATOM 0 HA ALA A 31 4.406 -10.945 1.625 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.173 -10.148 2.234 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.325 -8.798 2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.148 -9.096 0.798 1.00 0.00 H new ATOM 431 N LEU A 32 2.265 -11.230 -0.865 1.00 0.00 N ATOM 432 CA LEU A 32 1.543 -12.198 -1.674 1.00 0.00 C ATOM 433 C LEU A 32 2.526 -13.237 -2.216 1.00 0.00 C ATOM 434 O LEU A 32 2.316 -14.439 -2.055 1.00 0.00 O ATOM 435 CB LEU A 32 0.734 -11.489 -2.762 1.00 0.00 C ATOM 436 CG LEU A 32 -0.506 -10.728 -2.288 1.00 0.00 C ATOM 437 CD1 LEU A 32 -1.768 -11.576 -2.459 1.00 0.00 C ATOM 438 CD2 LEU A 32 -0.333 -10.241 -0.848 1.00 0.00 C ATOM 0 H LEU A 32 2.070 -10.255 -1.091 1.00 0.00 H new ATOM 0 HA LEU A 32 0.814 -12.735 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.391 -10.788 -3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.422 -12.231 -3.496 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.625 -9.844 -2.915 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.635 -11.012 -2.115 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.895 -11.831 -3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.674 -12.490 -1.873 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.228 -9.703 -0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.176 -11.096 -0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.528 -9.576 -0.790 1.00 0.00 H new ATOM 450 N THR A 33 3.577 -12.737 -2.849 1.00 0.00 N ATOM 451 CA THR A 33 4.592 -13.608 -3.416 1.00 0.00 C ATOM 452 C THR A 33 5.134 -14.562 -2.350 1.00 0.00 C ATOM 453 O THR A 33 5.155 -15.775 -2.550 1.00 0.00 O ATOM 454 CB THR A 33 5.672 -12.726 -4.047 1.00 0.00 C ATOM 455 OG1 THR A 33 6.256 -12.046 -2.939 1.00 0.00 O ATOM 456 CG2 THR A 33 5.084 -11.605 -4.906 1.00 0.00 C ATOM 0 H THR A 33 3.747 -11.740 -2.982 1.00 0.00 H new ATOM 0 HA THR A 33 4.175 -14.246 -4.195 1.00 0.00 H new ATOM 0 HB THR A 33 6.333 -13.342 -4.657 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.197 -11.853 -3.133 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.892 -11.009 -5.330 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.491 -12.037 -5.712 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.449 -10.969 -4.289 1.00 0.00 H new ATOM 464 N GLY A 34 5.558 -13.977 -1.239 1.00 0.00 N ATOM 465 CA GLY A 34 6.098 -14.760 -0.141 1.00 0.00 C ATOM 466 C GLY A 34 7.591 -14.484 0.048 1.00 0.00 C ATOM 467 O GLY A 34 8.361 -15.395 0.347 1.00 0.00 O ATOM 0 H GLY A 34 5.538 -12.970 -1.076 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.562 -14.523 0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.943 -15.821 -0.336 1.00 0.00 H new ATOM 471 N ASN A 35 7.955 -13.224 -0.136 1.00 0.00 N ATOM 472 CA ASN A 35 9.342 -12.817 0.010 1.00 0.00 C ATOM 473 C ASN A 35 10.243 -13.826 -0.705 1.00 0.00 C ATOM 474 O ASN A 35 11.168 -14.371 -0.104 1.00 0.00 O ATOM 475 CB ASN A 35 9.753 -12.776 1.483 1.00 0.00 C ATOM 476 CG ASN A 35 9.233 -11.507 2.162 1.00 0.00 C ATOM 477 OD1 ASN A 35 9.767 -10.422 2.000 1.00 0.00 O ATOM 478 ND2 ASN A 35 8.165 -11.703 2.929 1.00 0.00 N ATOM 0 H ASN A 35 7.313 -12.471 -0.385 1.00 0.00 H new ATOM 0 HA ASN A 35 9.448 -11.821 -0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.363 -13.654 1.998 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.839 -12.816 1.562 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.743 -10.918 3.426 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.768 -12.638 3.021 1.00 0.00 H new ATOM 485 N GLN A 36 9.942 -14.044 -1.976 1.00 0.00 N ATOM 486 CA GLN A 36 10.713 -14.979 -2.778 1.00 0.00 C ATOM 487 C GLN A 36 11.846 -14.248 -3.502 1.00 0.00 C ATOM 488 O GLN A 36 12.981 -14.720 -3.521 1.00 0.00 O ATOM 489 CB GLN A 36 9.816 -15.719 -3.772 1.00 0.00 C ATOM 490 CG GLN A 36 8.742 -16.529 -3.043 1.00 0.00 C ATOM 491 CD GLN A 36 9.162 -17.994 -2.900 1.00 0.00 C ATOM 492 OE1 GLN A 36 9.793 -18.394 -1.935 1.00 0.00 O ATOM 493 NE2 GLN A 36 8.779 -18.768 -3.911 1.00 0.00 N ATOM 0 H GLN A 36 9.175 -13.589 -2.471 1.00 0.00 H new ATOM 0 HA GLN A 36 11.152 -15.722 -2.112 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.343 -15.003 -4.444 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.421 -16.383 -4.389 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.565 -16.100 -2.057 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.802 -16.468 -3.591 1.00 0.00 H new ATOM 0 HE21 GLN A 36 8.253 -18.369 -4.688 1.00 0.00 H new ATOM 0 HE22 GLN A 36 9.011 -19.761 -3.909 1.00 0.00 H new ATOM 502 N GLY A 37 11.498 -13.108 -4.080 1.00 0.00 N ATOM 503 CA GLY A 37 12.471 -12.307 -4.803 1.00 0.00 C ATOM 504 C GLY A 37 11.818 -11.060 -5.402 1.00 0.00 C ATOM 505 O GLY A 37 10.638 -10.801 -5.172 1.00 0.00 O ATOM 0 H GLY A 37 10.555 -12.720 -4.062 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.277 -12.013 -4.130 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.920 -12.903 -5.597 1.00 0.00 H new ATOM 509 N ILE A 38 12.615 -10.321 -6.160 1.00 0.00 N ATOM 510 CA ILE A 38 12.130 -9.107 -6.795 1.00 0.00 C ATOM 511 C ILE A 38 11.217 -9.479 -7.966 1.00 0.00 C ATOM 512 O ILE A 38 10.051 -9.091 -7.996 1.00 0.00 O ATOM 513 CB ILE A 38 13.300 -8.204 -7.190 1.00 0.00 C ATOM 514 CG1 ILE A 38 14.018 -7.664 -5.952 1.00 0.00 C ATOM 515 CG2 ILE A 38 12.836 -7.081 -8.119 1.00 0.00 C ATOM 516 CD1 ILE A 38 13.115 -6.710 -5.167 1.00 0.00 C ATOM 0 H ILE A 38 13.593 -10.539 -6.349 1.00 0.00 H new ATOM 0 HA ILE A 38 11.531 -8.524 -6.095 1.00 0.00 H new ATOM 0 HB ILE A 38 14.022 -8.803 -7.745 1.00 0.00 H new ATOM 0 HG12 ILE A 38 14.321 -8.493 -5.312 1.00 0.00 H new ATOM 0 HG13 ILE A 38 14.928 -7.145 -6.253 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.687 -6.454 -8.385 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.406 -7.511 -9.023 1.00 0.00 H new ATOM 0 HG23 ILE A 38 12.084 -6.477 -7.612 1.00 0.00 H new ATOM 0 HD11 ILE A 38 13.650 -6.340 -4.292 1.00 0.00 H new ATOM 0 HD12 ILE A 38 12.834 -5.870 -5.802 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.217 -7.239 -4.847 1.00 0.00 H new ATOM 528 N GLU A 39 11.784 -10.227 -8.902 1.00 0.00 N ATOM 529 CA GLU A 39 11.036 -10.655 -10.072 1.00 0.00 C ATOM 530 C GLU A 39 9.649 -11.153 -9.662 1.00 0.00 C ATOM 531 O GLU A 39 8.638 -10.683 -10.181 1.00 0.00 O ATOM 532 CB GLU A 39 11.799 -11.733 -10.845 1.00 0.00 C ATOM 533 CG GLU A 39 13.195 -11.243 -11.235 1.00 0.00 C ATOM 534 CD GLU A 39 13.806 -12.134 -12.318 1.00 0.00 C ATOM 535 OE1 GLU A 39 13.747 -13.369 -12.137 1.00 0.00 O ATOM 536 OE2 GLU A 39 14.318 -11.559 -13.304 1.00 0.00 O ATOM 0 H GLU A 39 12.752 -10.547 -8.874 1.00 0.00 H new ATOM 0 HA GLU A 39 10.912 -9.798 -10.734 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.883 -12.633 -10.235 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.242 -12.006 -11.741 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.136 -10.216 -11.595 1.00 0.00 H new ATOM 0 HG3 GLU A 39 13.841 -11.237 -10.357 1.00 0.00 H new ATOM 543 N ALA A 40 9.645 -12.099 -8.734 1.00 0.00 N ATOM 544 CA ALA A 40 8.398 -12.666 -8.249 1.00 0.00 C ATOM 545 C ALA A 40 7.440 -11.534 -7.874 1.00 0.00 C ATOM 546 O ALA A 40 6.292 -11.515 -8.316 1.00 0.00 O ATOM 547 CB ALA A 40 8.686 -13.600 -7.071 1.00 0.00 C ATOM 0 H ALA A 40 10.485 -12.487 -8.305 1.00 0.00 H new ATOM 0 HA ALA A 40 7.918 -13.260 -9.027 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.751 -14.025 -6.707 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.348 -14.403 -7.397 1.00 0.00 H new ATOM 0 HB3 ALA A 40 9.165 -13.038 -6.270 1.00 0.00 H new ATOM 553 N ALA A 41 7.946 -10.617 -7.062 1.00 0.00 N ATOM 554 CA ALA A 41 7.149 -9.484 -6.623 1.00 0.00 C ATOM 555 C ALA A 41 6.729 -8.660 -7.841 1.00 0.00 C ATOM 556 O ALA A 41 5.538 -8.468 -8.084 1.00 0.00 O ATOM 557 CB ALA A 41 7.947 -8.662 -5.609 1.00 0.00 C ATOM 0 H ALA A 41 8.898 -10.636 -6.697 1.00 0.00 H new ATOM 0 HA ALA A 41 6.240 -9.823 -6.125 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.350 -7.812 -5.279 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.196 -9.286 -4.750 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.865 -8.302 -6.074 1.00 0.00 H new ATOM 563 N MET A 42 7.729 -8.193 -8.574 1.00 0.00 N ATOM 564 CA MET A 42 7.477 -7.393 -9.761 1.00 0.00 C ATOM 565 C MET A 42 6.252 -7.908 -10.519 1.00 0.00 C ATOM 566 O MET A 42 5.300 -7.162 -10.746 1.00 0.00 O ATOM 567 CB MET A 42 8.702 -7.440 -10.677 1.00 0.00 C ATOM 568 CG MET A 42 9.440 -6.100 -10.675 1.00 0.00 C ATOM 569 SD MET A 42 10.050 -5.736 -12.312 1.00 0.00 S ATOM 570 CE MET A 42 11.437 -6.858 -12.383 1.00 0.00 C ATOM 0 H MET A 42 8.715 -8.353 -8.369 1.00 0.00 H new ATOM 0 HA MET A 42 7.283 -6.366 -9.451 1.00 0.00 H new ATOM 0 HB2 MET A 42 9.376 -8.231 -10.348 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.392 -7.687 -11.692 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.770 -5.307 -10.343 1.00 0.00 H new ATOM 0 HG3 MET A 42 10.269 -6.133 -9.968 1.00 0.00 H new ATOM 0 HE1 MET A 42 11.935 -6.760 -13.347 1.00 0.00 H new ATOM 0 HE2 MET A 42 12.140 -6.618 -11.585 1.00 0.00 H new ATOM 0 HE3 MET A 42 11.084 -7.882 -12.260 1.00 0.00 H new ATOM 580 N ASP A 43 6.315 -9.178 -10.890 1.00 0.00 N ATOM 581 CA ASP A 43 5.223 -9.801 -11.618 1.00 0.00 C ATOM 582 C ASP A 43 3.901 -9.482 -10.916 1.00 0.00 C ATOM 583 O ASP A 43 2.919 -9.126 -11.567 1.00 0.00 O ATOM 584 CB ASP A 43 5.383 -11.322 -11.656 1.00 0.00 C ATOM 585 CG ASP A 43 4.337 -12.061 -12.493 1.00 0.00 C ATOM 586 OD1 ASP A 43 3.541 -11.361 -13.155 1.00 0.00 O ATOM 587 OD2 ASP A 43 4.356 -13.310 -12.451 1.00 0.00 O ATOM 0 H ASP A 43 7.106 -9.793 -10.700 1.00 0.00 H new ATOM 0 HA ASP A 43 5.231 -9.412 -12.636 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.373 -11.559 -12.047 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.344 -11.702 -10.635 1.00 0.00 H new ATOM 592 N TRP A 44 3.918 -9.620 -9.599 1.00 0.00 N ATOM 593 CA TRP A 44 2.733 -9.351 -8.802 1.00 0.00 C ATOM 594 C TRP A 44 2.314 -7.902 -9.054 1.00 0.00 C ATOM 595 O TRP A 44 1.149 -7.630 -9.344 1.00 0.00 O ATOM 596 CB TRP A 44 2.987 -9.652 -7.324 1.00 0.00 C ATOM 597 CG TRP A 44 1.728 -9.606 -6.455 1.00 0.00 C ATOM 598 CD1 TRP A 44 1.012 -10.637 -5.986 1.00 0.00 C ATOM 599 CD2 TRP A 44 1.063 -8.422 -5.967 1.00 0.00 C ATOM 600 NE1 TRP A 44 -0.063 -10.206 -5.235 1.00 0.00 N ATOM 601 CE2 TRP A 44 -0.031 -8.816 -5.223 1.00 0.00 C ATOM 602 CE3 TRP A 44 1.374 -7.063 -6.148 1.00 0.00 C ATOM 603 CZ2 TRP A 44 -0.901 -7.913 -4.601 1.00 0.00 C ATOM 604 CZ3 TRP A 44 0.495 -6.173 -5.521 1.00 0.00 C ATOM 605 CH2 TRP A 44 -0.610 -6.554 -4.768 1.00 0.00 C ATOM 0 H TRP A 44 4.734 -9.915 -9.063 1.00 0.00 H new ATOM 0 HA TRP A 44 1.913 -10.007 -9.095 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.440 -10.640 -7.237 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.710 -8.934 -6.937 1.00 0.00 H new ATOM 0 HD1 TRP A 44 1.247 -11.675 -6.172 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -0.754 -10.798 -4.774 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.224 -6.732 -6.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.751 -8.247 -4.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.688 -5.116 -5.630 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.241 -5.805 -4.314 1.00 0.00 H new ATOM 616 N LEU A 45 3.285 -7.009 -8.935 1.00 0.00 N ATOM 617 CA LEU A 45 3.031 -5.594 -9.146 1.00 0.00 C ATOM 618 C LEU A 45 2.433 -5.390 -10.539 1.00 0.00 C ATOM 619 O LEU A 45 1.498 -4.609 -10.710 1.00 0.00 O ATOM 620 CB LEU A 45 4.300 -4.778 -8.896 1.00 0.00 C ATOM 621 CG LEU A 45 4.787 -4.721 -7.446 1.00 0.00 C ATOM 622 CD1 LEU A 45 6.314 -4.661 -7.382 1.00 0.00 C ATOM 623 CD2 LEU A 45 4.135 -3.559 -6.694 1.00 0.00 C ATOM 0 H LEU A 45 4.250 -7.238 -8.695 1.00 0.00 H new ATOM 0 HA LEU A 45 2.298 -5.228 -8.427 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.100 -5.190 -9.511 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.126 -3.759 -9.240 1.00 0.00 H new ATOM 0 HG LEU A 45 4.480 -5.640 -6.946 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.633 -4.621 -6.341 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.733 -5.548 -7.856 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.665 -3.771 -7.903 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.498 -3.541 -5.666 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.389 -2.620 -7.185 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.053 -3.687 -6.694 1.00 0.00 H new ATOM 635 N MET A 46 2.998 -6.105 -11.501 1.00 0.00 N ATOM 636 CA MET A 46 2.533 -6.012 -12.874 1.00 0.00 C ATOM 637 C MET A 46 1.064 -6.426 -12.985 1.00 0.00 C ATOM 638 O MET A 46 0.322 -5.883 -13.802 1.00 0.00 O ATOM 639 CB MET A 46 3.387 -6.917 -13.765 1.00 0.00 C ATOM 640 CG MET A 46 4.764 -6.298 -14.016 1.00 0.00 C ATOM 641 SD MET A 46 4.602 -4.841 -15.035 1.00 0.00 S ATOM 642 CE MET A 46 4.923 -3.575 -13.818 1.00 0.00 C ATOM 0 H MET A 46 3.774 -6.751 -11.356 1.00 0.00 H new ATOM 0 HA MET A 46 2.625 -4.976 -13.199 1.00 0.00 H new ATOM 0 HB2 MET A 46 3.503 -7.893 -13.293 1.00 0.00 H new ATOM 0 HB3 MET A 46 2.879 -7.081 -14.716 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.233 -6.038 -13.067 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.414 -7.023 -14.505 1.00 0.00 H new ATOM 0 HE1 MET A 46 4.363 -2.675 -14.073 1.00 0.00 H new ATOM 0 HE2 MET A 46 4.614 -3.929 -12.835 1.00 0.00 H new ATOM 0 HE3 MET A 46 5.989 -3.347 -13.803 1.00 0.00 H new