USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 302 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 SER OG : rot -72:sc= -2.23! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 7:sc= 0.998 USER MOD Single : A 19 MET CE :methyl -171:sc= -5.94! (180deg=-6.39!) USER MOD Single : A 20 ASN : amide:sc= -0.966 K(o=-0.97,f=-3.9!) USER MOD Single : A 22 ASN : amide:sc= -0.66 X(o=-0.66,f=-0.4) USER MOD Single : A 31 ASN : amide:sc= -0.435 K(o=-0.44,f=-2.3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -43:sc= 1.15 USER MOD Single : A 40 HIS :FLIP no HD1:sc= -0.119 F(o=-1.1,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.641 -9.337 6.864 1.00 0.00 N ATOM 109 CA GLU A 7 5.651 -8.395 7.974 1.00 0.00 C ATOM 110 C GLU A 7 6.355 -7.107 7.570 1.00 0.00 C ATOM 111 O GLU A 7 5.943 -6.015 7.957 1.00 0.00 O ATOM 112 CB GLU A 7 6.329 -9.018 9.198 1.00 0.00 C ATOM 113 CG GLU A 7 5.354 -9.425 10.291 1.00 0.00 C ATOM 114 CD GLU A 7 5.827 -10.636 11.073 1.00 0.00 C ATOM 115 OE1 GLU A 7 6.961 -10.601 11.593 1.00 0.00 O ATOM 116 OE2 GLU A 7 5.062 -11.619 11.165 1.00 0.00 O ATOM 0 HA GLU A 7 4.620 -8.157 8.236 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.895 -9.894 8.883 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.045 -8.306 9.608 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.211 -8.589 10.975 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.383 -9.642 9.845 1.00 0.00 H new ATOM 123 N LEU A 8 7.412 -7.248 6.783 1.00 0.00 N ATOM 124 CA LEU A 8 8.176 -6.099 6.309 1.00 0.00 C ATOM 125 C LEU A 8 7.489 -5.453 5.113 1.00 0.00 C ATOM 126 O LEU A 8 7.530 -4.235 4.938 1.00 0.00 O ATOM 127 CB LEU A 8 9.590 -6.525 5.930 1.00 0.00 C ATOM 128 CG LEU A 8 10.579 -6.552 7.093 1.00 0.00 C ATOM 129 CD1 LEU A 8 10.858 -5.143 7.589 1.00 0.00 C ATOM 130 CD2 LEU A 8 10.051 -7.425 8.223 1.00 0.00 C ATOM 0 H LEU A 8 7.762 -8.149 6.457 1.00 0.00 H new ATOM 0 HA LEU A 8 8.230 -5.368 7.116 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.549 -7.518 5.482 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.967 -5.846 5.165 1.00 0.00 H new ATOM 0 HG LEU A 8 11.516 -6.981 6.738 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.565 -5.182 8.418 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.281 -4.549 6.779 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.928 -4.685 7.927 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.769 -7.432 9.043 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.100 -7.026 8.577 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.905 -8.442 7.859 1.00 0.00 H new ATOM 142 N LEU A 9 6.857 -6.284 4.293 1.00 0.00 N ATOM 143 CA LEU A 9 6.155 -5.811 3.108 1.00 0.00 C ATOM 144 C LEU A 9 4.839 -5.148 3.486 1.00 0.00 C ATOM 145 O LEU A 9 4.490 -4.091 2.962 1.00 0.00 O ATOM 146 CB LEU A 9 5.904 -6.975 2.144 1.00 0.00 C ATOM 147 CG LEU A 9 5.080 -6.633 0.901 1.00 0.00 C ATOM 148 CD1 LEU A 9 5.928 -5.873 -0.108 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.510 -7.898 0.276 1.00 0.00 C ATOM 0 H LEU A 9 6.817 -7.294 4.429 1.00 0.00 H new ATOM 0 HA LEU A 9 6.781 -5.069 2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.867 -7.372 1.823 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.396 -7.772 2.688 1.00 0.00 H new ATOM 0 HG LEU A 9 4.250 -5.994 1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.326 -5.638 -0.986 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.289 -4.948 0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.778 -6.487 -0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.927 -7.637 -0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.326 -8.561 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.869 -8.403 0.998 1.00 0.00 H new ATOM 161 N ILE A 10 4.109 -5.771 4.398 1.00 0.00 N ATOM 162 CA ILE A 10 2.835 -5.226 4.834 1.00 0.00 C ATOM 163 C ILE A 10 3.050 -3.985 5.691 1.00 0.00 C ATOM 164 O ILE A 10 2.266 -3.039 5.636 1.00 0.00 O ATOM 165 CB ILE A 10 2.003 -6.281 5.592 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.676 -7.434 4.649 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.716 -5.680 6.148 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.311 -8.706 5.367 1.00 0.00 C ATOM 0 H ILE A 10 4.375 -6.647 4.847 1.00 0.00 H new ATOM 0 HA ILE A 10 2.271 -4.938 3.947 1.00 0.00 H new ATOM 0 HB ILE A 10 2.590 -6.645 6.435 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.850 -7.141 4.001 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.535 -7.622 4.005 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.153 -6.450 6.676 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.960 -4.872 6.837 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.114 -5.288 5.328 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.090 -9.485 4.637 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.145 -9.022 5.994 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.433 -8.533 5.990 1.00 0.00 H new ATOM 180 N GLU A 11 4.127 -3.986 6.463 1.00 0.00 N ATOM 181 CA GLU A 11 4.448 -2.848 7.307 1.00 0.00 C ATOM 182 C GLU A 11 4.731 -1.622 6.450 1.00 0.00 C ATOM 183 O GLU A 11 4.503 -0.493 6.878 1.00 0.00 O ATOM 184 CB GLU A 11 5.655 -3.158 8.189 1.00 0.00 C ATOM 185 CG GLU A 11 5.289 -3.769 9.531 1.00 0.00 C ATOM 186 CD GLU A 11 4.703 -2.755 10.492 1.00 0.00 C ATOM 187 OE1 GLU A 11 3.667 -2.144 10.153 1.00 0.00 O ATOM 188 OE2 GLU A 11 5.278 -2.570 11.586 1.00 0.00 O ATOM 0 H GLU A 11 4.790 -4.759 6.521 1.00 0.00 H new ATOM 0 HA GLU A 11 3.591 -2.643 7.949 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.317 -3.841 7.657 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.216 -2.239 8.359 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.571 -4.574 9.376 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.177 -4.216 9.977 1.00 0.00 H new ATOM 195 N SER A 12 5.220 -1.851 5.233 1.00 0.00 N ATOM 196 CA SER A 12 5.516 -0.753 4.321 1.00 0.00 C ATOM 197 C SER A 12 4.219 -0.189 3.758 1.00 0.00 C ATOM 198 O SER A 12 4.040 1.027 3.682 1.00 0.00 O ATOM 199 CB SER A 12 6.442 -1.212 3.192 1.00 0.00 C ATOM 200 OG SER A 12 5.773 -2.079 2.298 1.00 0.00 O ATOM 0 H SER A 12 5.418 -2.779 4.860 1.00 0.00 H new ATOM 0 HA SER A 12 6.033 0.031 4.874 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.815 -0.343 2.649 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.309 -1.720 3.614 1.00 0.00 H new ATOM 0 HG SER A 12 5.634 -2.948 2.728 1.00 0.00 H new ATOM 206 N TYR A 13 3.305 -1.082 3.385 1.00 0.00 N ATOM 207 CA TYR A 13 2.012 -0.666 2.856 1.00 0.00 C ATOM 208 C TYR A 13 1.214 0.027 3.949 1.00 0.00 C ATOM 209 O TYR A 13 0.526 1.018 3.704 1.00 0.00 O ATOM 210 CB TYR A 13 1.225 -1.869 2.335 1.00 0.00 C ATOM 211 CG TYR A 13 -0.075 -1.494 1.659 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.082 -0.903 0.401 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.296 -1.729 2.280 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.268 -0.557 -0.218 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.486 -1.386 1.667 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.466 -0.801 0.418 1.00 0.00 C ATOM 217 OH TYR A 13 -3.649 -0.459 -0.195 1.00 0.00 O ATOM 0 H TYR A 13 3.436 -2.092 3.439 1.00 0.00 H new ATOM 0 HA TYR A 13 2.182 0.022 2.028 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.846 -2.421 1.629 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.012 -2.541 3.166 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.855 -0.711 -0.101 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.315 -2.187 3.258 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.256 -0.098 -1.195 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.427 -1.575 2.163 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.400 -0.699 0.387 1.00 0.00 H new ATOM 227 N PHE A 14 1.323 -0.504 5.161 1.00 0.00 N ATOM 228 CA PHE A 14 0.625 0.051 6.310 1.00 0.00 C ATOM 229 C PHE A 14 1.261 1.373 6.728 1.00 0.00 C ATOM 230 O PHE A 14 0.570 2.368 6.950 1.00 0.00 O ATOM 231 CB PHE A 14 0.656 -0.949 7.471 1.00 0.00 C ATOM 232 CG PHE A 14 -0.236 -2.162 7.295 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.780 -2.496 6.057 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.522 -2.978 8.380 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.584 -3.611 5.912 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.329 -4.093 8.239 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.859 -4.410 7.003 1.00 0.00 C ATOM 0 H PHE A 14 1.892 -1.324 5.372 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.413 0.241 6.037 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.682 -1.289 7.611 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.364 -0.431 8.385 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.571 -1.875 5.198 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.109 -2.739 9.349 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.997 -3.857 4.945 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.545 -4.715 9.095 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.487 -5.281 6.891 1.00 0.00 H new ATOM 247 N LYS A 15 2.586 1.374 6.815 1.00 0.00 N ATOM 248 CA LYS A 15 3.330 2.569 7.189 1.00 0.00 C ATOM 249 C LYS A 15 3.148 3.657 6.141 1.00 0.00 C ATOM 250 O LYS A 15 2.922 4.821 6.469 1.00 0.00 O ATOM 251 CB LYS A 15 4.817 2.243 7.341 1.00 0.00 C ATOM 252 CG LYS A 15 5.154 1.519 8.634 1.00 0.00 C ATOM 253 CD LYS A 15 5.172 2.472 9.818 1.00 0.00 C ATOM 254 CE LYS A 15 3.870 2.413 10.601 1.00 0.00 C ATOM 255 NZ LYS A 15 4.095 2.561 12.066 1.00 0.00 N ATOM 0 H LYS A 15 3.168 0.557 6.631 1.00 0.00 H new ATOM 0 HA LYS A 15 2.945 2.928 8.143 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.133 1.629 6.498 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.390 3.169 7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.423 0.730 8.812 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.127 1.037 8.539 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.005 2.222 10.475 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.340 3.489 9.465 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.202 3.202 10.255 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.371 1.464 10.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.183 2.515 12.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.711 1.794 12.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.548 3.478 12.257 1.00 0.00 H new ATOM 269 N ALA A 16 3.258 3.265 4.876 1.00 0.00 N ATOM 270 CA ALA A 16 3.116 4.197 3.767 1.00 0.00 C ATOM 271 C ALA A 16 1.719 4.802 3.716 1.00 0.00 C ATOM 272 O ALA A 16 1.559 5.982 3.406 1.00 0.00 O ATOM 273 CB ALA A 16 3.441 3.504 2.453 1.00 0.00 C ATOM 0 H ALA A 16 3.446 2.303 4.594 1.00 0.00 H new ATOM 0 HA ALA A 16 3.822 5.012 3.925 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.331 4.212 1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.467 3.136 2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.759 2.667 2.305 1.00 0.00 H new ATOM 279 N THR A 17 0.709 3.996 4.015 1.00 0.00 N ATOM 280 CA THR A 17 -0.666 4.475 3.996 1.00 0.00 C ATOM 281 C THR A 17 -0.886 5.515 5.090 1.00 0.00 C ATOM 282 O THR A 17 -1.683 6.440 4.931 1.00 0.00 O ATOM 283 CB THR A 17 -1.644 3.313 4.171 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.283 2.516 5.286 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.718 2.406 2.961 1.00 0.00 C ATOM 0 H THR A 17 0.815 3.015 4.272 1.00 0.00 H new ATOM 0 HA THR A 17 -0.850 4.942 3.028 1.00 0.00 H new ATOM 0 HB THR A 17 -2.620 3.776 4.318 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.543 2.942 5.767 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.430 1.603 3.151 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.044 2.981 2.094 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.734 1.980 2.765 1.00 0.00 H new ATOM 293 N GLU A 18 -0.177 5.353 6.203 1.00 0.00 N ATOM 294 CA GLU A 18 -0.296 6.272 7.329 1.00 0.00 C ATOM 295 C GLU A 18 0.420 7.593 7.052 1.00 0.00 C ATOM 296 O GLU A 18 -0.123 8.669 7.303 1.00 0.00 O ATOM 297 CB GLU A 18 0.263 5.623 8.599 1.00 0.00 C ATOM 298 CG GLU A 18 -0.813 5.115 9.543 1.00 0.00 C ATOM 299 CD GLU A 18 -0.357 3.923 10.362 1.00 0.00 C ATOM 300 OE1 GLU A 18 0.862 3.806 10.613 1.00 0.00 O ATOM 301 OE2 GLU A 18 -1.217 3.107 10.753 1.00 0.00 O ATOM 0 H GLU A 18 0.487 4.592 6.349 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.354 6.491 7.473 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.911 4.792 8.318 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.884 6.348 9.125 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.111 5.920 10.215 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.696 4.838 8.966 1.00 0.00 H new ATOM 308 N MET A 19 1.641 7.502 6.544 1.00 0.00 N ATOM 309 CA MET A 19 2.439 8.682 6.244 1.00 0.00 C ATOM 310 C MET A 19 2.074 9.298 4.891 1.00 0.00 C ATOM 311 O MET A 19 2.472 10.424 4.589 1.00 0.00 O ATOM 312 CB MET A 19 3.921 8.316 6.258 1.00 0.00 C ATOM 313 CG MET A 19 4.341 7.394 5.124 1.00 0.00 C ATOM 314 SD MET A 19 6.126 7.154 5.050 1.00 0.00 S ATOM 315 CE MET A 19 6.231 5.373 5.190 1.00 0.00 C ATOM 0 H MET A 19 2.102 6.618 6.330 1.00 0.00 H new ATOM 0 HA MET A 19 2.227 9.426 7.012 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.511 9.231 6.206 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.158 7.837 7.208 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.853 6.427 5.247 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.994 7.808 4.177 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.272 5.079 5.321 1.00 0.00 H new ATOM 0 HE2 MET A 19 5.649 5.041 6.050 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.835 4.913 4.285 1.00 0.00 H new ATOM 325 N ASN A 20 1.335 8.551 4.070 1.00 0.00 N ATOM 326 CA ASN A 20 0.941 9.014 2.741 1.00 0.00 C ATOM 327 C ASN A 20 2.133 8.957 1.792 1.00 0.00 C ATOM 328 O ASN A 20 2.330 9.844 0.962 1.00 0.00 O ATOM 329 CB ASN A 20 0.367 10.436 2.785 1.00 0.00 C ATOM 330 CG ASN A 20 -0.610 10.632 3.927 1.00 0.00 C ATOM 331 OD1 ASN A 20 -0.913 9.698 4.671 1.00 0.00 O ATOM 332 ND2 ASN A 20 -1.111 11.854 4.072 1.00 0.00 N ATOM 0 H ASN A 20 0.996 7.618 4.305 1.00 0.00 H new ATOM 0 HA ASN A 20 0.157 8.351 2.376 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.184 11.151 2.883 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.134 10.652 1.841 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.774 12.048 4.822 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.832 12.599 3.433 1.00 0.00 H new ATOM 339 N LEU A 21 2.925 7.895 1.930 1.00 0.00 N ATOM 340 CA LEU A 21 4.110 7.690 1.098 1.00 0.00 C ATOM 341 C LEU A 21 3.734 7.717 -0.382 1.00 0.00 C ATOM 342 O LEU A 21 2.571 7.519 -0.734 1.00 0.00 O ATOM 343 CB LEU A 21 4.759 6.348 1.458 1.00 0.00 C ATOM 344 CG LEU A 21 6.265 6.245 1.198 1.00 0.00 C ATOM 345 CD1 LEU A 21 6.887 5.187 2.102 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.547 5.932 -0.270 1.00 0.00 C ATOM 0 H LEU A 21 2.766 7.157 2.616 1.00 0.00 H new ATOM 0 HA LEU A 21 4.821 8.495 1.284 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.577 6.150 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.258 5.561 0.895 1.00 0.00 H new ATOM 0 HG LEU A 21 6.718 7.209 1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.957 5.125 1.906 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.724 5.458 3.145 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.425 4.220 1.902 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.623 5.864 -0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.081 4.983 -0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.138 6.725 -0.896 1.00 0.00 H new ATOM 358 N ASN A 22 4.721 7.970 -1.247 1.00 0.00 N ATOM 359 CA ASN A 22 4.500 8.031 -2.700 1.00 0.00 C ATOM 360 C ASN A 22 3.573 6.914 -3.189 1.00 0.00 C ATOM 361 O ASN A 22 3.740 5.750 -2.827 1.00 0.00 O ATOM 362 CB ASN A 22 5.837 7.952 -3.438 1.00 0.00 C ATOM 363 CG ASN A 22 5.740 8.457 -4.864 1.00 0.00 C ATOM 364 OD1 ASN A 22 5.189 9.528 -5.121 1.00 0.00 O ATOM 365 ND2 ASN A 22 6.277 7.685 -5.802 1.00 0.00 N ATOM 0 H ASN A 22 5.687 8.137 -0.966 1.00 0.00 H new ATOM 0 HA ASN A 22 4.015 8.983 -2.915 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.582 8.537 -2.898 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.185 6.919 -3.444 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.243 7.972 -6.780 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.724 6.805 -5.544 1.00 0.00 H new ATOM 372 N ARG A 23 2.590 7.288 -4.004 1.00 0.00 N ATOM 373 CA ARG A 23 1.622 6.334 -4.537 1.00 0.00 C ATOM 374 C ARG A 23 2.305 5.171 -5.250 1.00 0.00 C ATOM 375 O ARG A 23 1.755 4.073 -5.323 1.00 0.00 O ATOM 376 CB ARG A 23 0.660 7.037 -5.496 1.00 0.00 C ATOM 377 CG ARG A 23 -0.687 6.343 -5.625 1.00 0.00 C ATOM 378 CD ARG A 23 -1.693 6.888 -4.623 1.00 0.00 C ATOM 379 NE ARG A 23 -2.569 7.896 -5.218 1.00 0.00 N ATOM 380 CZ ARG A 23 -3.679 8.358 -4.640 1.00 0.00 C ATOM 381 NH1 ARG A 23 -4.057 7.908 -3.447 1.00 0.00 N ATOM 382 NH2 ARG A 23 -4.413 9.273 -5.256 1.00 0.00 N ATOM 0 H ARG A 23 2.443 8.250 -4.311 1.00 0.00 H new ATOM 0 HA ARG A 23 1.064 5.928 -3.693 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.501 8.059 -5.153 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.123 7.099 -6.481 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.071 6.476 -6.637 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.562 5.271 -5.470 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.296 6.068 -4.233 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.162 7.324 -3.777 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.315 8.270 -6.133 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.497 7.204 -2.967 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.907 8.267 -3.012 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.129 9.623 -6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.262 9.627 -4.815 1.00 0.00 H new ATOM 396 N ASP A 24 3.498 5.412 -5.776 1.00 0.00 N ATOM 397 CA ASP A 24 4.234 4.370 -6.481 1.00 0.00 C ATOM 398 C ASP A 24 4.701 3.285 -5.517 1.00 0.00 C ATOM 399 O ASP A 24 4.695 2.101 -5.852 1.00 0.00 O ATOM 400 CB ASP A 24 5.430 4.968 -7.225 1.00 0.00 C ATOM 401 CG ASP A 24 5.627 4.350 -8.596 1.00 0.00 C ATOM 402 OD1 ASP A 24 5.570 3.107 -8.700 1.00 0.00 O ATOM 403 OD2 ASP A 24 5.837 5.110 -9.565 1.00 0.00 O ATOM 0 H ASP A 24 3.975 6.313 -5.729 1.00 0.00 H new ATOM 0 HA ASP A 24 3.561 3.915 -7.208 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.287 6.043 -7.332 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.333 4.824 -6.631 1.00 0.00 H new ATOM 408 N PHE A 25 5.090 3.693 -4.315 1.00 0.00 N ATOM 409 CA PHE A 25 5.541 2.750 -3.302 1.00 0.00 C ATOM 410 C PHE A 25 4.342 2.016 -2.722 1.00 0.00 C ATOM 411 O PHE A 25 4.379 0.804 -2.514 1.00 0.00 O ATOM 412 CB PHE A 25 6.304 3.477 -2.192 1.00 0.00 C ATOM 413 CG PHE A 25 7.285 2.602 -1.465 1.00 0.00 C ATOM 414 CD1 PHE A 25 8.307 1.967 -2.153 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.185 2.414 -0.096 1.00 0.00 C ATOM 416 CE1 PHE A 25 9.212 1.162 -1.487 1.00 0.00 C ATOM 417 CE2 PHE A 25 8.086 1.609 0.574 1.00 0.00 C ATOM 418 CZ PHE A 25 9.102 0.982 -0.122 1.00 0.00 C ATOM 0 H PHE A 25 5.102 4.669 -4.019 1.00 0.00 H new ATOM 0 HA PHE A 25 6.216 2.030 -3.764 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.836 4.325 -2.623 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.589 3.881 -1.475 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.397 2.103 -3.221 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.394 2.902 0.454 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.005 0.674 -2.034 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.996 1.470 1.641 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.808 0.353 0.400 1.00 0.00 H new ATOM 428 N ILE A 26 3.271 2.764 -2.488 1.00 0.00 N ATOM 429 CA ILE A 26 2.042 2.197 -1.956 1.00 0.00 C ATOM 430 C ILE A 26 1.476 1.169 -2.934 1.00 0.00 C ATOM 431 O ILE A 26 1.041 0.090 -2.532 1.00 0.00 O ATOM 432 CB ILE A 26 0.999 3.309 -1.677 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.515 4.238 -0.573 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.360 2.719 -1.294 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.553 5.350 -0.208 1.00 0.00 C ATOM 0 H ILE A 26 3.231 3.769 -2.660 1.00 0.00 H new ATOM 0 HA ILE A 26 2.269 1.701 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 26 0.858 3.884 -2.592 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.726 3.646 0.318 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.459 4.678 -0.894 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.067 3.527 -1.105 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.729 2.096 -2.109 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.253 2.113 -0.394 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.989 5.964 0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.361 5.967 -1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.384 4.919 0.145 1.00 0.00 H new ATOM 447 N GLU A 27 1.498 1.506 -4.219 1.00 0.00 N ATOM 448 CA GLU A 27 1.001 0.604 -5.246 1.00 0.00 C ATOM 449 C GLU A 27 1.979 -0.545 -5.455 1.00 0.00 C ATOM 450 O GLU A 27 1.580 -1.672 -5.744 1.00 0.00 O ATOM 451 CB GLU A 27 0.781 1.355 -6.560 1.00 0.00 C ATOM 452 CG GLU A 27 -0.450 0.897 -7.325 1.00 0.00 C ATOM 453 CD GLU A 27 -1.133 2.030 -8.064 1.00 0.00 C ATOM 454 OE1 GLU A 27 -1.723 2.905 -7.396 1.00 0.00 O ATOM 455 OE2 GLU A 27 -1.077 2.044 -9.312 1.00 0.00 O ATOM 0 H GLU A 27 1.854 2.395 -4.571 1.00 0.00 H new ATOM 0 HA GLU A 27 0.045 0.198 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.691 2.421 -6.349 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.660 1.228 -7.193 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.163 0.124 -8.038 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.157 0.443 -6.630 1.00 0.00 H new ATOM 462 N LEU A 28 3.262 -0.246 -5.294 1.00 0.00 N ATOM 463 CA LEU A 28 4.309 -1.245 -5.448 1.00 0.00 C ATOM 464 C LEU A 28 4.182 -2.306 -4.358 1.00 0.00 C ATOM 465 O LEU A 28 4.213 -3.506 -4.637 1.00 0.00 O ATOM 466 CB LEU A 28 5.686 -0.551 -5.408 1.00 0.00 C ATOM 467 CG LEU A 28 6.884 -1.419 -4.999 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.164 -0.881 -5.614 1.00 0.00 C ATOM 469 CD2 LEU A 28 7.008 -1.469 -3.484 1.00 0.00 C ATOM 0 H LEU A 28 3.602 0.686 -5.056 1.00 0.00 H new ATOM 0 HA LEU A 28 4.207 -1.747 -6.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.887 -0.137 -6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.623 0.290 -4.717 1.00 0.00 H new ATOM 0 HG LEU A 28 6.720 -2.431 -5.369 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.003 -1.508 -5.314 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.076 -0.888 -6.700 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.332 0.139 -5.270 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.862 -2.088 -3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.152 -0.460 -3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.099 -1.895 -3.058 1.00 0.00 H new ATOM 481 N ILE A 29 4.024 -1.856 -3.119 1.00 0.00 N ATOM 482 CA ILE A 29 3.876 -2.771 -2.002 1.00 0.00 C ATOM 483 C ILE A 29 2.549 -3.510 -2.100 1.00 0.00 C ATOM 484 O ILE A 29 2.438 -4.667 -1.697 1.00 0.00 O ATOM 485 CB ILE A 29 3.955 -2.040 -0.648 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.205 -1.162 -0.581 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.958 -3.047 0.491 1.00 0.00 C ATOM 488 CD1 ILE A 29 5.007 0.111 0.213 1.00 0.00 C ATOM 0 H ILE A 29 3.996 -0.868 -2.867 1.00 0.00 H new ATOM 0 HA ILE A 29 4.701 -3.482 -2.053 1.00 0.00 H new ATOM 0 HB ILE A 29 3.079 -1.399 -0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.019 -1.735 -0.136 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.513 -0.905 -1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.014 -2.519 1.443 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.043 -3.638 0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.820 -3.707 0.391 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.934 0.684 0.218 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.215 0.705 -0.244 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.729 -0.138 1.237 1.00 0.00 H new ATOM 500 N GLU A 30 1.546 -2.835 -2.653 1.00 0.00 N ATOM 501 CA GLU A 30 0.229 -3.432 -2.822 1.00 0.00 C ATOM 502 C GLU A 30 0.244 -4.410 -3.989 1.00 0.00 C ATOM 503 O GLU A 30 -0.452 -5.424 -3.973 1.00 0.00 O ATOM 504 CB GLU A 30 -0.824 -2.347 -3.059 1.00 0.00 C ATOM 505 CG GLU A 30 -2.233 -2.777 -2.688 1.00 0.00 C ATOM 506 CD GLU A 30 -3.263 -2.357 -3.719 1.00 0.00 C ATOM 507 OE1 GLU A 30 -2.920 -2.320 -4.920 1.00 0.00 O ATOM 508 OE2 GLU A 30 -4.412 -2.068 -3.326 1.00 0.00 O ATOM 0 H GLU A 30 1.622 -1.876 -2.991 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.027 -3.972 -1.910 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.559 -1.462 -2.480 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.806 -2.058 -4.110 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.260 -3.861 -2.574 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.497 -2.348 -1.721 1.00 0.00 H new ATOM 515 N ASN A 31 1.049 -4.095 -5.000 1.00 0.00 N ATOM 516 CA ASN A 31 1.168 -4.943 -6.178 1.00 0.00 C ATOM 517 C ASN A 31 1.849 -6.263 -5.833 1.00 0.00 C ATOM 518 O ASN A 31 1.583 -7.290 -6.457 1.00 0.00 O ATOM 519 CB ASN A 31 1.953 -4.214 -7.272 1.00 0.00 C ATOM 520 CG ASN A 31 1.071 -3.318 -8.117 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.142 -3.515 -8.194 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.677 -2.326 -8.759 1.00 0.00 N ATOM 0 H ASN A 31 1.629 -3.256 -5.025 1.00 0.00 H new ATOM 0 HA ASN A 31 0.165 -5.163 -6.544 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.740 -3.616 -6.813 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.442 -4.947 -7.914 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.135 -1.691 -9.344 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.685 -2.199 -8.667 1.00 0.00 H new ATOM 529 N GLU A 32 2.716 -6.234 -4.826 1.00 0.00 N ATOM 530 CA GLU A 32 3.414 -7.436 -4.391 1.00 0.00 C ATOM 531 C GLU A 32 2.499 -8.258 -3.499 1.00 0.00 C ATOM 532 O GLU A 32 2.347 -9.466 -3.681 1.00 0.00 O ATOM 533 CB GLU A 32 4.698 -7.072 -3.640 1.00 0.00 C ATOM 534 CG GLU A 32 5.574 -8.272 -3.317 1.00 0.00 C ATOM 535 CD GLU A 32 6.293 -8.813 -4.538 1.00 0.00 C ATOM 536 OE1 GLU A 32 5.813 -8.572 -5.666 1.00 0.00 O ATOM 537 OE2 GLU A 32 7.335 -9.478 -4.366 1.00 0.00 O ATOM 0 H GLU A 32 2.951 -5.393 -4.298 1.00 0.00 H new ATOM 0 HA GLU A 32 3.687 -8.023 -5.267 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.271 -6.365 -4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.435 -6.564 -2.712 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.308 -7.989 -2.563 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.959 -9.060 -2.883 1.00 0.00 H new ATOM 544 N ILE A 33 1.871 -7.577 -2.550 1.00 0.00 N ATOM 545 CA ILE A 33 0.941 -8.215 -1.637 1.00 0.00 C ATOM 546 C ILE A 33 -0.254 -8.757 -2.417 1.00 0.00 C ATOM 547 O ILE A 33 -0.836 -9.779 -2.051 1.00 0.00 O ATOM 548 CB ILE A 33 0.462 -7.213 -0.560 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.658 -6.676 0.227 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.546 -7.848 0.392 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.373 -5.372 0.939 1.00 0.00 C ATOM 0 H ILE A 33 1.992 -6.576 -2.394 1.00 0.00 H new ATOM 0 HA ILE A 33 1.449 -9.039 -1.137 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.036 -6.389 -1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.965 -7.422 0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.497 -6.534 -0.454 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.859 -7.113 1.134 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.415 -8.187 -0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.086 -8.698 0.895 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.264 -5.049 1.477 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.094 -4.612 0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.555 -5.514 1.645 1.00 0.00 H new ATOM 563 N LYS A 34 -0.609 -8.070 -3.502 1.00 0.00 N ATOM 564 CA LYS A 34 -1.724 -8.489 -4.338 1.00 0.00 C ATOM 565 C LYS A 34 -1.355 -9.743 -5.117 1.00 0.00 C ATOM 566 O LYS A 34 -2.109 -10.716 -5.144 1.00 0.00 O ATOM 567 CB LYS A 34 -2.117 -7.365 -5.298 1.00 0.00 C ATOM 568 CG LYS A 34 -3.144 -6.405 -4.715 1.00 0.00 C ATOM 569 CD LYS A 34 -4.241 -6.073 -5.715 1.00 0.00 C ATOM 570 CE LYS A 34 -5.409 -5.368 -5.043 1.00 0.00 C ATOM 571 NZ LYS A 34 -6.638 -5.409 -5.881 1.00 0.00 N ATOM 0 H LYS A 34 -0.139 -7.222 -3.819 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.576 -8.714 -3.697 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.224 -6.805 -5.576 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.517 -7.802 -6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.588 -6.846 -3.822 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.647 -5.487 -4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.837 -5.439 -6.504 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.592 -6.989 -6.190 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.611 -5.837 -4.080 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.140 -4.331 -4.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.411 -4.918 -5.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.454 -4.939 -6.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.909 -6.398 -6.051 1.00 0.00 H new ATOM 585 N ARG A 35 -0.178 -9.721 -5.735 1.00 0.00 N ATOM 586 CA ARG A 35 0.303 -10.867 -6.496 1.00 0.00 C ATOM 587 C ARG A 35 0.685 -12.014 -5.561 1.00 0.00 C ATOM 588 O ARG A 35 0.697 -13.177 -5.964 1.00 0.00 O ATOM 589 CB ARG A 35 1.506 -10.468 -7.353 1.00 0.00 C ATOM 590 CG ARG A 35 1.574 -11.199 -8.683 1.00 0.00 C ATOM 591 CD ARG A 35 2.276 -10.366 -9.743 1.00 0.00 C ATOM 592 NE ARG A 35 2.718 -11.178 -10.874 1.00 0.00 N ATOM 593 CZ ARG A 35 3.662 -10.806 -11.740 1.00 0.00 C ATOM 594 NH1 ARG A 35 4.271 -9.633 -11.613 1.00 0.00 N ATOM 595 NH2 ARG A 35 3.998 -11.613 -12.736 1.00 0.00 N ATOM 0 H ARG A 35 0.458 -8.924 -5.723 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.501 -11.205 -7.150 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.469 -9.395 -7.539 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.421 -10.663 -6.793 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.102 -12.144 -8.553 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.565 -11.441 -9.018 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.601 -9.587 -10.098 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.136 -9.864 -9.299 1.00 0.00 H new ATOM 0 HE ARG A 35 2.277 -12.087 -11.010 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.018 -9.007 -10.848 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.992 -9.358 -12.280 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.535 -12.516 -12.839 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.719 -11.331 -13.400 1.00 0.00 H new ATOM 609 N ARG A 36 0.993 -11.678 -4.308 1.00 0.00 N ATOM 610 CA ARG A 36 1.372 -12.674 -3.314 1.00 0.00 C ATOM 611 C ARG A 36 0.147 -13.335 -2.669 1.00 0.00 C ATOM 612 O ARG A 36 0.290 -14.126 -1.735 1.00 0.00 O ATOM 613 CB ARG A 36 2.237 -12.020 -2.233 1.00 0.00 C ATOM 614 CG ARG A 36 3.712 -11.956 -2.590 1.00 0.00 C ATOM 615 CD ARG A 36 4.526 -11.306 -1.482 1.00 0.00 C ATOM 616 NE ARG A 36 5.921 -11.109 -1.870 1.00 0.00 N ATOM 617 CZ ARG A 36 6.901 -10.820 -1.014 1.00 0.00 C ATOM 618 NH1 ARG A 36 6.649 -10.694 0.286 1.00 0.00 N ATOM 619 NH2 ARG A 36 8.140 -10.657 -1.458 1.00 0.00 N ATOM 0 H ARG A 36 0.986 -10.719 -3.960 1.00 0.00 H new ATOM 0 HA ARG A 36 1.938 -13.454 -3.824 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.872 -11.009 -2.050 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.121 -12.575 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.087 -12.963 -2.775 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.840 -11.393 -3.515 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.083 -10.345 -1.223 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.483 -11.928 -0.588 1.00 0.00 H new ATOM 0 HE ARG A 36 6.160 -11.198 -2.858 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.699 -10.819 0.636 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.406 -10.473 0.933 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.342 -10.753 -2.453 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.891 -10.436 -0.804 1.00 0.00 H new ATOM 633 N SER A 37 -1.055 -13.016 -3.157 1.00 0.00 N ATOM 634 CA SER A 37 -2.276 -13.595 -2.604 1.00 0.00 C ATOM 635 C SER A 37 -2.428 -13.213 -1.137 1.00 0.00 C ATOM 636 O SER A 37 -2.914 -13.998 -0.323 1.00 0.00 O ATOM 637 CB SER A 37 -2.261 -15.117 -2.750 1.00 0.00 C ATOM 638 OG SER A 37 -3.433 -15.694 -2.203 1.00 0.00 O ATOM 0 H SER A 37 -1.205 -12.365 -3.928 1.00 0.00 H new ATOM 0 HA SER A 37 -3.126 -13.199 -3.160 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.179 -15.383 -3.804 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.383 -15.525 -2.249 1.00 0.00 H new ATOM 0 HG SER A 37 -3.642 -15.262 -1.349 1.00 0.00 H new ATOM 644 N LEU A 38 -1.999 -12.000 -0.810 1.00 0.00 N ATOM 645 CA LEU A 38 -2.071 -11.498 0.557 1.00 0.00 C ATOM 646 C LEU A 38 -2.866 -10.192 0.612 1.00 0.00 C ATOM 647 O LEU A 38 -2.679 -9.380 1.517 1.00 0.00 O ATOM 648 CB LEU A 38 -0.656 -11.286 1.090 1.00 0.00 C ATOM 649 CG LEU A 38 -0.511 -11.397 2.605 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.636 -12.848 3.043 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.819 -10.816 3.052 1.00 0.00 C ATOM 0 H LEU A 38 -1.595 -11.342 -1.477 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.586 -12.229 1.180 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.005 -12.016 0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.311 -10.300 0.779 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.311 -10.826 3.075 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.530 -12.912 4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.613 -13.234 2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.145 -13.440 2.567 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.908 -10.902 4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.633 -11.363 2.576 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.872 -9.765 2.766 1.00 0.00 H new ATOM 663 N GLY A 39 -3.759 -9.998 -0.363 1.00 0.00 N ATOM 664 CA GLY A 39 -4.572 -8.792 -0.405 1.00 0.00 C ATOM 665 C GLY A 39 -5.595 -8.728 0.715 1.00 0.00 C ATOM 666 O GLY A 39 -6.224 -7.693 0.921 1.00 0.00 O ATOM 0 H GLY A 39 -3.932 -10.656 -1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.921 -7.919 -0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.087 -8.741 -1.364 1.00 0.00 H new ATOM 670 N HIS A 40 -5.763 -9.821 1.452 1.00 0.00 N ATOM 671 CA HIS A 40 -6.706 -9.838 2.559 1.00 0.00 C ATOM 672 C HIS A 40 -6.066 -9.210 3.797 1.00 0.00 C ATOM 673 O HIS A 40 -6.750 -8.626 4.638 1.00 0.00 O ATOM 674 CB HIS A 40 -7.178 -11.271 2.850 1.00 0.00 C ATOM 675 CG HIS A 40 -6.143 -12.150 3.491 1.00 0.00 C ATOM 676 ND1 HIS A 40 -4.808 -12.259 3.278 1.00 0.00 N flip ATOM 677 CD2 HIS A 40 -6.444 -13.060 4.484 1.00 0.00 C flip ATOM 678 CE1 HIS A 40 -4.336 -13.221 4.136 1.00 0.00 C flip ATOM 679 NE2 HIS A 40 -5.341 -13.688 4.853 1.00 0.00 N flip ATOM 0 H HIS A 40 -5.263 -10.697 1.303 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.582 -9.250 2.285 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -8.052 -11.227 3.500 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.499 -11.731 1.915 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -7.428 -13.232 4.895 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.308 -13.544 4.212 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -5.277 -14.411 5.570 1.00 0.00 H new ATOM 688 N ILE A 41 -4.741 -9.327 3.889 1.00 0.00 N ATOM 689 CA ILE A 41 -3.992 -8.767 5.003 1.00 0.00 C ATOM 690 C ILE A 41 -4.101 -7.238 4.999 1.00 0.00 C ATOM 691 O ILE A 41 -4.109 -6.595 6.048 1.00 0.00 O ATOM 692 CB ILE A 41 -2.502 -9.218 4.933 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.876 -9.219 6.327 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.679 -8.359 3.968 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.588 -10.138 7.291 1.00 0.00 C ATOM 0 H ILE A 41 -4.166 -9.809 3.198 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.417 -9.138 5.936 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.491 -10.235 4.541 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.831 -9.520 6.250 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.887 -8.204 6.725 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.648 -8.713 3.955 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.101 -8.432 2.966 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.702 -7.320 4.296 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.098 -10.096 8.264 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.626 -9.823 7.394 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.555 -11.159 6.912 1.00 0.00 H new