USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=5 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 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.193 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 28:sc= -0.993 USER MOD Single : A 19 MET CE :methyl 179:sc= -6.01! (180deg=-6.02!) USER MOD Single : A 20 ASN : amide:sc= -0.513 X(o=-0.51,f=-0.81) USER MOD Single : A 22 ASN : amide:sc= -0.0621 K(o=-0.062,f=-3.3) USER MOD Single : A 31 ASN : amide:sc= -0.535 K(o=-0.54,f=-2.4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -48:sc= 0.651 USER MOD Single : A 40 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.437 -9.393 7.044 1.00 0.00 N ATOM 109 CA GLU A 7 5.668 -8.411 8.094 1.00 0.00 C ATOM 110 C GLU A 7 6.402 -7.199 7.537 1.00 0.00 C ATOM 111 O GLU A 7 6.139 -6.066 7.933 1.00 0.00 O ATOM 112 CB GLU A 7 6.459 -9.038 9.248 1.00 0.00 C ATOM 113 CG GLU A 7 5.625 -9.273 10.497 1.00 0.00 C ATOM 114 CD GLU A 7 6.476 -9.509 11.730 1.00 0.00 C ATOM 115 OE1 GLU A 7 7.621 -9.983 11.578 1.00 0.00 O ATOM 116 OE2 GLU A 7 5.997 -9.219 12.846 1.00 0.00 O ATOM 0 HA GLU A 7 4.703 -8.081 8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.878 -9.988 8.917 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.298 -8.389 9.498 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.979 -8.412 10.665 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.975 -10.133 10.339 1.00 0.00 H new ATOM 123 N LEU A 8 7.317 -7.452 6.611 1.00 0.00 N ATOM 124 CA LEU A 8 8.091 -6.390 5.983 1.00 0.00 C ATOM 125 C LEU A 8 7.304 -5.725 4.862 1.00 0.00 C ATOM 126 O LEU A 8 7.375 -4.511 4.673 1.00 0.00 O ATOM 127 CB LEU A 8 9.404 -6.947 5.437 1.00 0.00 C ATOM 128 CG LEU A 8 10.552 -6.997 6.444 1.00 0.00 C ATOM 129 CD1 LEU A 8 11.099 -5.602 6.695 1.00 0.00 C ATOM 130 CD2 LEU A 8 10.107 -7.642 7.751 1.00 0.00 C ATOM 0 H LEU A 8 7.542 -8.389 6.277 1.00 0.00 H new ATOM 0 HA LEU A 8 8.307 -5.638 6.742 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.226 -7.955 5.062 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.713 -6.340 4.586 1.00 0.00 H new ATOM 0 HG LEU A 8 11.347 -7.611 6.021 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.916 -5.656 7.415 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.467 -5.182 5.759 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.307 -4.967 7.092 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.944 -7.664 8.449 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.290 -7.064 8.182 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.768 -8.660 7.558 1.00 0.00 H new ATOM 142 N LEU A 9 6.558 -6.532 4.115 1.00 0.00 N ATOM 143 CA LEU A 9 5.765 -6.024 3.004 1.00 0.00 C ATOM 144 C LEU A 9 4.516 -5.304 3.497 1.00 0.00 C ATOM 145 O LEU A 9 4.102 -4.301 2.917 1.00 0.00 O ATOM 146 CB LEU A 9 5.377 -7.166 2.064 1.00 0.00 C ATOM 147 CG LEU A 9 5.098 -6.747 0.619 1.00 0.00 C ATOM 148 CD1 LEU A 9 6.347 -6.154 -0.014 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.599 -7.934 -0.191 1.00 0.00 C ATOM 0 H LEU A 9 6.487 -7.539 4.259 1.00 0.00 H new ATOM 0 HA LEU A 9 6.376 -5.304 2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.178 -7.905 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.490 -7.658 2.462 1.00 0.00 H new ATOM 0 HG LEU A 9 4.321 -5.983 0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.130 -5.862 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.662 -5.279 0.554 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.145 -6.896 -0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.405 -7.619 -1.216 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.355 -8.719 -0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.679 -8.315 0.251 1.00 0.00 H new ATOM 161 N ILE A 10 3.920 -5.812 4.568 1.00 0.00 N ATOM 162 CA ILE A 10 2.722 -5.199 5.120 1.00 0.00 C ATOM 163 C ILE A 10 3.075 -3.925 5.872 1.00 0.00 C ATOM 164 O ILE A 10 2.370 -2.920 5.775 1.00 0.00 O ATOM 165 CB ILE A 10 1.955 -6.178 6.035 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.468 -7.363 5.207 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.780 -5.493 6.732 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.093 -8.557 6.043 1.00 0.00 C ATOM 0 H ILE A 10 4.244 -6.640 5.067 1.00 0.00 H new ATOM 0 HA ILE A 10 2.065 -4.943 4.289 1.00 0.00 H new ATOM 0 HB ILE A 10 2.633 -6.528 6.814 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.605 -7.055 4.617 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.249 -7.651 4.503 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.264 -6.213 7.367 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.149 -4.669 7.343 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.087 -5.108 5.984 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.755 -9.364 5.393 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.961 -8.889 6.613 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.291 -8.284 6.729 1.00 0.00 H new ATOM 180 N GLU A 11 4.178 -3.963 6.605 1.00 0.00 N ATOM 181 CA GLU A 11 4.624 -2.797 7.348 1.00 0.00 C ATOM 182 C GLU A 11 4.908 -1.642 6.398 1.00 0.00 C ATOM 183 O GLU A 11 4.766 -0.481 6.765 1.00 0.00 O ATOM 184 CB GLU A 11 5.874 -3.128 8.161 1.00 0.00 C ATOM 185 CG GLU A 11 5.576 -3.614 9.570 1.00 0.00 C ATOM 186 CD GLU A 11 5.798 -2.538 10.616 1.00 0.00 C ATOM 187 OE1 GLU A 11 6.705 -1.701 10.423 1.00 0.00 O ATOM 188 OE2 GLU A 11 5.065 -2.533 11.627 1.00 0.00 O ATOM 0 H GLU A 11 4.776 -4.784 6.700 1.00 0.00 H new ATOM 0 HA GLU A 11 3.830 -2.501 8.034 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.446 -3.893 7.636 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.505 -2.241 8.218 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.543 -3.958 9.621 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.209 -4.472 9.796 1.00 0.00 H new ATOM 195 N SER A 12 5.295 -1.973 5.167 1.00 0.00 N ATOM 196 CA SER A 12 5.580 -0.957 4.164 1.00 0.00 C ATOM 197 C SER A 12 4.279 -0.358 3.649 1.00 0.00 C ATOM 198 O SER A 12 4.150 0.859 3.512 1.00 0.00 O ATOM 199 CB SER A 12 6.383 -1.556 3.007 1.00 0.00 C ATOM 200 OG SER A 12 7.174 -0.569 2.369 1.00 0.00 O ATOM 0 H SER A 12 5.417 -2.933 4.845 1.00 0.00 H new ATOM 0 HA SER A 12 6.176 -0.168 4.623 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.024 -2.354 3.381 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.703 -2.005 2.283 1.00 0.00 H new ATOM 0 HG SER A 12 7.678 -0.978 1.635 1.00 0.00 H new ATOM 206 N TYR A 13 3.313 -1.228 3.379 1.00 0.00 N ATOM 207 CA TYR A 13 2.010 -0.799 2.894 1.00 0.00 C ATOM 208 C TYR A 13 1.254 -0.075 3.997 1.00 0.00 C ATOM 209 O TYR A 13 0.538 0.893 3.745 1.00 0.00 O ATOM 210 CB TYR A 13 1.198 -2.004 2.417 1.00 0.00 C ATOM 211 CG TYR A 13 -0.073 -1.629 1.690 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.030 -0.953 0.478 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.318 -1.952 2.217 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.190 -0.608 -0.190 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.483 -1.610 1.555 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.413 -0.938 0.354 1.00 0.00 C ATOM 217 OH TYR A 13 -3.571 -0.595 -0.308 1.00 0.00 O ATOM 0 H TYR A 13 3.410 -2.237 3.489 1.00 0.00 H new ATOM 0 HA TYR A 13 2.159 -0.118 2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.818 -2.611 1.757 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.945 -2.624 3.277 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.926 -0.692 0.050 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.376 -2.478 3.158 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.139 -0.083 -1.132 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.443 -1.868 1.977 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.346 -0.901 0.208 1.00 0.00 H new ATOM 227 N PHE A 14 1.426 -0.554 5.223 1.00 0.00 N ATOM 228 CA PHE A 14 0.766 0.044 6.373 1.00 0.00 C ATOM 229 C PHE A 14 1.445 1.358 6.753 1.00 0.00 C ATOM 230 O PHE A 14 0.783 2.335 7.107 1.00 0.00 O ATOM 231 CB PHE A 14 0.778 -0.942 7.548 1.00 0.00 C ATOM 232 CG PHE A 14 -0.177 -2.114 7.406 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.746 -2.446 6.179 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.493 -2.894 8.509 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.607 -3.523 6.061 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.353 -3.975 8.394 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.910 -4.290 7.168 1.00 0.00 C ATOM 0 H PHE A 14 2.017 -1.355 5.445 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.270 0.265 6.117 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.790 -1.329 7.669 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.532 -0.400 8.461 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.512 -1.854 5.307 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.063 -2.656 9.471 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.042 -3.764 5.102 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.588 -4.572 9.263 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.579 -5.133 7.077 1.00 0.00 H new ATOM 247 N LYS A 15 2.771 1.379 6.654 1.00 0.00 N ATOM 248 CA LYS A 15 3.540 2.577 6.966 1.00 0.00 C ATOM 249 C LYS A 15 3.239 3.678 5.959 1.00 0.00 C ATOM 250 O LYS A 15 2.861 4.788 6.331 1.00 0.00 O ATOM 251 CB LYS A 15 5.040 2.271 6.959 1.00 0.00 C ATOM 252 CG LYS A 15 5.546 1.674 8.263 1.00 0.00 C ATOM 253 CD LYS A 15 5.576 2.707 9.380 1.00 0.00 C ATOM 254 CE LYS A 15 4.424 2.514 10.353 1.00 0.00 C ATOM 255 NZ LYS A 15 4.121 3.756 11.122 1.00 0.00 N ATOM 0 H LYS A 15 3.334 0.581 6.360 1.00 0.00 H new ATOM 0 HA LYS A 15 3.252 2.915 7.962 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.258 1.580 6.144 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.589 3.190 6.753 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.906 0.841 8.555 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.547 1.270 8.114 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.522 2.636 9.917 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.527 3.708 8.952 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.535 2.203 9.804 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.668 1.710 11.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.329 3.577 11.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.960 4.040 11.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.862 4.518 10.463 1.00 0.00 H new ATOM 269 N ALA A 16 3.415 3.360 4.681 1.00 0.00 N ATOM 270 CA ALA A 16 3.173 4.317 3.611 1.00 0.00 C ATOM 271 C ALA A 16 1.733 4.811 3.614 1.00 0.00 C ATOM 272 O ALA A 16 1.463 5.951 3.242 1.00 0.00 O ATOM 273 CB ALA A 16 3.521 3.702 2.264 1.00 0.00 C ATOM 0 H ALA A 16 3.726 2.443 4.362 1.00 0.00 H new ATOM 0 HA ALA A 16 3.817 5.179 3.785 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.335 4.429 1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.573 3.417 2.255 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.905 2.819 2.097 1.00 0.00 H new ATOM 279 N THR A 17 0.809 3.957 4.035 1.00 0.00 N ATOM 280 CA THR A 17 -0.597 4.335 4.081 1.00 0.00 C ATOM 281 C THR A 17 -0.834 5.364 5.180 1.00 0.00 C ATOM 282 O THR A 17 -1.695 6.235 5.055 1.00 0.00 O ATOM 283 CB THR A 17 -1.478 3.107 4.308 1.00 0.00 C ATOM 284 OG1 THR A 17 -0.905 2.248 5.278 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.710 2.296 3.053 1.00 0.00 C ATOM 0 H THR A 17 1.005 3.006 4.347 1.00 0.00 H new ATOM 0 HA THR A 17 -0.864 4.779 3.122 1.00 0.00 H new ATOM 0 HB THR A 17 -2.436 3.500 4.648 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.357 2.774 5.898 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.343 1.439 3.285 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.201 2.917 2.304 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.754 1.946 2.664 1.00 0.00 H new ATOM 293 N GLU A 18 -0.063 5.256 6.259 1.00 0.00 N ATOM 294 CA GLU A 18 -0.189 6.176 7.385 1.00 0.00 C ATOM 295 C GLU A 18 0.475 7.518 7.084 1.00 0.00 C ATOM 296 O GLU A 18 -0.097 8.577 7.344 1.00 0.00 O ATOM 297 CB GLU A 18 0.422 5.553 8.646 1.00 0.00 C ATOM 298 CG GLU A 18 -0.614 5.024 9.624 1.00 0.00 C ATOM 299 CD GLU A 18 -0.116 5.024 11.057 1.00 0.00 C ATOM 300 OE1 GLU A 18 0.620 5.961 11.430 1.00 0.00 O ATOM 301 OE2 GLU A 18 -0.460 4.084 11.805 1.00 0.00 O ATOM 0 H GLU A 18 0.655 4.541 6.377 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.250 6.358 7.554 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.084 4.738 8.355 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.037 6.299 9.149 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.516 5.632 9.557 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.892 4.009 9.340 1.00 0.00 H new ATOM 308 N MET A 19 1.685 7.464 6.546 1.00 0.00 N ATOM 309 CA MET A 19 2.438 8.668 6.219 1.00 0.00 C ATOM 310 C MET A 19 2.015 9.267 4.877 1.00 0.00 C ATOM 311 O MET A 19 2.349 10.412 4.571 1.00 0.00 O ATOM 312 CB MET A 19 3.930 8.349 6.186 1.00 0.00 C ATOM 313 CG MET A 19 4.332 7.402 5.067 1.00 0.00 C ATOM 314 SD MET A 19 6.117 7.313 4.839 1.00 0.00 S ATOM 315 CE MET A 19 6.385 5.550 4.990 1.00 0.00 C ATOM 0 H MET A 19 2.169 6.594 6.325 1.00 0.00 H new ATOM 0 HA MET A 19 2.227 9.406 6.993 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.488 9.279 6.080 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.219 7.911 7.141 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.947 6.405 5.284 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.867 7.727 4.137 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.444 5.330 4.854 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.069 5.217 5.979 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.805 5.027 4.229 1.00 0.00 H new ATOM 325 N ASN A 20 1.297 8.488 4.068 1.00 0.00 N ATOM 326 CA ASN A 20 0.853 8.938 2.749 1.00 0.00 C ATOM 327 C ASN A 20 2.029 8.958 1.779 1.00 0.00 C ATOM 328 O ASN A 20 2.160 9.864 0.956 1.00 0.00 O ATOM 329 CB ASN A 20 0.202 10.324 2.820 1.00 0.00 C ATOM 330 CG ASN A 20 -0.756 10.456 3.988 1.00 0.00 C ATOM 331 OD1 ASN A 20 -0.383 10.927 5.061 1.00 0.00 O ATOM 332 ND2 ASN A 20 -1.999 10.038 3.783 1.00 0.00 N ATOM 0 H ASN A 20 1.010 7.538 4.304 1.00 0.00 H new ATOM 0 HA ASN A 20 0.102 8.234 2.389 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.980 11.083 2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.334 10.518 1.891 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.688 10.101 4.532 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.265 9.654 2.876 1.00 0.00 H new ATOM 339 N LEU A 21 2.882 7.942 1.890 1.00 0.00 N ATOM 340 CA LEU A 21 4.060 7.815 1.036 1.00 0.00 C ATOM 341 C LEU A 21 3.658 7.827 -0.439 1.00 0.00 C ATOM 342 O LEU A 21 2.496 7.592 -0.770 1.00 0.00 O ATOM 343 CB LEU A 21 4.796 6.512 1.375 1.00 0.00 C ATOM 344 CG LEU A 21 6.299 6.496 1.077 1.00 0.00 C ATOM 345 CD1 LEU A 21 7.014 5.519 2.003 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.560 6.147 -0.386 1.00 0.00 C ATOM 0 H LEU A 21 2.777 7.189 2.570 1.00 0.00 H new ATOM 0 HA LEU A 21 4.722 8.662 1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.653 6.302 2.435 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.327 5.698 0.822 1.00 0.00 H new ATOM 0 HG LEU A 21 6.695 7.495 1.259 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.081 5.519 1.779 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.861 5.821 3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.612 4.517 1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.634 6.142 -0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.149 5.161 -0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.084 6.888 -1.027 1.00 0.00 H new ATOM 358 N ASN A 22 4.623 8.111 -1.319 1.00 0.00 N ATOM 359 CA ASN A 22 4.382 8.166 -2.769 1.00 0.00 C ATOM 360 C ASN A 22 3.459 7.041 -3.249 1.00 0.00 C ATOM 361 O ASN A 22 3.594 5.891 -2.831 1.00 0.00 O ATOM 362 CB ASN A 22 5.711 8.096 -3.523 1.00 0.00 C ATOM 363 CG ASN A 22 5.597 8.607 -4.947 1.00 0.00 C ATOM 364 OD1 ASN A 22 5.434 7.828 -5.886 1.00 0.00 O ATOM 365 ND2 ASN A 22 5.683 9.921 -5.112 1.00 0.00 N ATOM 0 H ASN A 22 5.587 8.308 -1.052 1.00 0.00 H new ATOM 0 HA ASN A 22 3.884 9.113 -2.977 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.460 8.681 -2.989 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.063 7.065 -3.537 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.614 10.323 -6.047 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.818 10.529 -4.304 1.00 0.00 H new ATOM 372 N ARG A 23 2.516 7.393 -4.117 1.00 0.00 N ATOM 373 CA ARG A 23 1.555 6.430 -4.651 1.00 0.00 C ATOM 374 C ARG A 23 2.250 5.243 -5.305 1.00 0.00 C ATOM 375 O ARG A 23 1.739 4.123 -5.274 1.00 0.00 O ATOM 376 CB ARG A 23 0.633 7.112 -5.663 1.00 0.00 C ATOM 377 CG ARG A 23 -0.534 6.243 -6.107 1.00 0.00 C ATOM 378 CD ARG A 23 -1.824 6.626 -5.397 1.00 0.00 C ATOM 379 NE ARG A 23 -2.962 6.663 -6.314 1.00 0.00 N ATOM 380 CZ ARG A 23 -4.131 7.241 -6.031 1.00 0.00 C ATOM 381 NH1 ARG A 23 -4.328 7.834 -4.859 1.00 0.00 N ATOM 382 NH2 ARG A 23 -5.109 7.224 -6.928 1.00 0.00 N ATOM 0 H ARG A 23 2.395 8.343 -4.468 1.00 0.00 H new ATOM 0 HA ARG A 23 0.966 6.055 -3.814 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.244 8.032 -5.225 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.216 7.397 -6.539 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.670 6.339 -7.184 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.305 5.196 -5.906 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.025 5.912 -4.599 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.704 7.603 -4.928 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.856 6.220 -7.226 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.582 7.851 -4.164 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.226 8.273 -4.654 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.966 6.770 -7.830 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.004 7.665 -6.715 1.00 0.00 H new ATOM 396 N ASP A 24 3.405 5.490 -5.905 1.00 0.00 N ATOM 397 CA ASP A 24 4.148 4.430 -6.571 1.00 0.00 C ATOM 398 C ASP A 24 4.618 3.376 -5.575 1.00 0.00 C ATOM 399 O ASP A 24 4.655 2.187 -5.890 1.00 0.00 O ATOM 400 CB ASP A 24 5.343 5.008 -7.331 1.00 0.00 C ATOM 401 CG ASP A 24 5.565 4.327 -8.666 1.00 0.00 C ATOM 402 OD1 ASP A 24 5.934 3.133 -8.670 1.00 0.00 O ATOM 403 OD2 ASP A 24 5.369 4.985 -9.709 1.00 0.00 O ATOM 0 H ASP A 24 3.846 6.409 -5.945 1.00 0.00 H new ATOM 0 HA ASP A 24 3.477 3.949 -7.283 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.186 6.074 -7.492 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.241 4.907 -6.721 1.00 0.00 H new ATOM 408 N PHE A 25 4.964 3.814 -4.370 1.00 0.00 N ATOM 409 CA PHE A 25 5.416 2.901 -3.331 1.00 0.00 C ATOM 410 C PHE A 25 4.226 2.137 -2.772 1.00 0.00 C ATOM 411 O PHE A 25 4.274 0.921 -2.605 1.00 0.00 O ATOM 412 CB PHE A 25 6.126 3.668 -2.214 1.00 0.00 C ATOM 413 CG PHE A 25 7.115 2.835 -1.448 1.00 0.00 C ATOM 414 CD1 PHE A 25 8.123 2.152 -2.109 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.036 2.737 -0.068 1.00 0.00 C ATOM 416 CE1 PHE A 25 9.035 1.386 -1.409 1.00 0.00 C ATOM 417 CE2 PHE A 25 7.946 1.972 0.638 1.00 0.00 C ATOM 418 CZ PHE A 25 8.946 1.296 -0.033 1.00 0.00 C ATOM 0 H PHE A 25 4.940 4.795 -4.090 1.00 0.00 H new ATOM 0 HA PHE A 25 6.125 2.195 -3.764 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.642 4.526 -2.645 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.380 4.059 -1.522 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.197 2.219 -3.184 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.256 3.264 0.461 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.816 0.858 -1.936 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.875 1.903 1.713 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.657 0.698 0.517 1.00 0.00 H new ATOM 428 N ILE A 26 3.149 2.865 -2.504 1.00 0.00 N ATOM 429 CA ILE A 26 1.930 2.267 -1.985 1.00 0.00 C ATOM 430 C ILE A 26 1.370 1.261 -2.992 1.00 0.00 C ATOM 431 O ILE A 26 0.933 0.174 -2.617 1.00 0.00 O ATOM 432 CB ILE A 26 0.877 3.358 -1.661 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.377 4.233 -0.506 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.481 2.743 -1.319 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.383 5.285 -0.051 1.00 0.00 C ATOM 0 H ILE A 26 3.097 3.875 -2.639 1.00 0.00 H new ATOM 0 HA ILE A 26 2.167 1.742 -1.060 1.00 0.00 H new ATOM 0 HB ILE A 26 0.741 3.976 -2.549 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.625 3.592 0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.299 4.728 -0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.194 3.537 -1.097 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.840 2.159 -2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.378 2.094 -0.449 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.813 5.861 0.768 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.153 5.952 -0.882 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.532 4.799 0.288 1.00 0.00 H new ATOM 447 N GLU A 27 1.400 1.626 -4.268 1.00 0.00 N ATOM 448 CA GLU A 27 0.908 0.746 -5.318 1.00 0.00 C ATOM 449 C GLU A 27 1.886 -0.398 -5.548 1.00 0.00 C ATOM 450 O GLU A 27 1.490 -1.519 -5.863 1.00 0.00 O ATOM 451 CB GLU A 27 0.698 1.528 -6.615 1.00 0.00 C ATOM 452 CG GLU A 27 -0.503 1.061 -7.422 1.00 0.00 C ATOM 453 CD GLU A 27 -1.702 1.976 -7.265 1.00 0.00 C ATOM 454 OE1 GLU A 27 -2.363 1.913 -6.207 1.00 0.00 O ATOM 455 OE2 GLU A 27 -1.979 2.756 -8.200 1.00 0.00 O ATOM 0 H GLU A 27 1.759 2.522 -4.599 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.050 0.332 -5.002 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.576 2.584 -6.376 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.594 1.442 -7.230 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.229 1.005 -8.475 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.776 0.053 -7.110 1.00 0.00 H new ATOM 462 N LEU A 28 3.169 -0.100 -5.380 1.00 0.00 N ATOM 463 CA LEU A 28 4.219 -1.091 -5.556 1.00 0.00 C ATOM 464 C LEU A 28 4.148 -2.138 -4.447 1.00 0.00 C ATOM 465 O LEU A 28 4.222 -3.340 -4.708 1.00 0.00 O ATOM 466 CB LEU A 28 5.586 -0.381 -5.576 1.00 0.00 C ATOM 467 CG LEU A 28 6.813 -1.246 -5.265 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.053 -0.654 -5.915 1.00 0.00 C ATOM 469 CD2 LEU A 28 7.005 -1.362 -3.760 1.00 0.00 C ATOM 0 H LEU A 28 3.507 0.827 -5.120 1.00 0.00 H new ATOM 0 HA LEU A 28 4.084 -1.610 -6.505 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.724 0.065 -6.561 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.555 0.438 -4.857 1.00 0.00 H new ATOM 0 HG LEU A 28 6.652 -2.244 -5.673 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.917 -1.278 -5.686 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.912 -0.611 -6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.220 0.352 -5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.879 -1.979 -3.551 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.151 -0.369 -3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.122 -1.821 -3.315 1.00 0.00 H new ATOM 481 N ILE A 29 3.991 -1.676 -3.213 1.00 0.00 N ATOM 482 CA ILE A 29 3.896 -2.577 -2.077 1.00 0.00 C ATOM 483 C ILE A 29 2.595 -3.369 -2.145 1.00 0.00 C ATOM 484 O ILE A 29 2.538 -4.525 -1.730 1.00 0.00 O ATOM 485 CB ILE A 29 3.966 -1.810 -0.739 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.227 -0.946 -0.684 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.941 -2.779 0.434 1.00 0.00 C ATOM 488 CD1 ILE A 29 5.047 0.335 0.102 1.00 0.00 C ATOM 0 H ILE A 29 3.927 -0.686 -2.976 1.00 0.00 H new ATOM 0 HA ILE A 29 4.745 -3.260 -2.123 1.00 0.00 H new ATOM 0 HB ILE A 29 3.094 -1.160 -0.671 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.036 -1.525 -0.239 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.534 -0.699 -1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.991 -2.220 1.369 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.019 -3.359 0.407 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.795 -3.453 0.368 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.980 0.898 0.099 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.260 0.935 -0.355 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.770 0.096 1.129 1.00 0.00 H new ATOM 500 N GLU A 30 1.556 -2.741 -2.684 1.00 0.00 N ATOM 501 CA GLU A 30 0.260 -3.389 -2.821 1.00 0.00 C ATOM 502 C GLU A 30 0.274 -4.370 -3.987 1.00 0.00 C ATOM 503 O GLU A 30 -0.393 -5.403 -3.951 1.00 0.00 O ATOM 504 CB GLU A 30 -0.840 -2.348 -3.029 1.00 0.00 C ATOM 505 CG GLU A 30 -2.217 -2.821 -2.594 1.00 0.00 C ATOM 506 CD GLU A 30 -3.097 -3.213 -3.764 1.00 0.00 C ATOM 507 OE1 GLU A 30 -2.923 -2.633 -4.858 1.00 0.00 O ATOM 508 OE2 GLU A 30 -3.960 -4.099 -3.589 1.00 0.00 O ATOM 0 H GLU A 30 1.588 -1.783 -3.033 1.00 0.00 H new ATOM 0 HA GLU A 30 0.055 -3.938 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.583 -1.445 -2.475 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.875 -2.075 -4.084 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.109 -3.674 -1.924 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.706 -2.030 -2.026 1.00 0.00 H new ATOM 515 N ASN A 31 1.041 -4.035 -5.019 1.00 0.00 N ATOM 516 CA ASN A 31 1.149 -4.879 -6.203 1.00 0.00 C ATOM 517 C ASN A 31 1.848 -6.195 -5.873 1.00 0.00 C ATOM 518 O ASN A 31 1.537 -7.235 -6.452 1.00 0.00 O ATOM 519 CB ASN A 31 1.906 -4.140 -7.308 1.00 0.00 C ATOM 520 CG ASN A 31 0.998 -3.252 -8.136 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.215 -3.222 -7.931 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.583 -2.521 -9.079 1.00 0.00 N ATOM 0 H ASN A 31 1.599 -3.182 -5.059 1.00 0.00 H new ATOM 0 HA ASN A 31 0.143 -5.108 -6.553 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.694 -3.534 -6.862 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.392 -4.866 -7.960 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.023 -1.904 -9.667 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.592 -2.577 -9.215 1.00 0.00 H new ATOM 529 N GLU A 32 2.780 -6.145 -4.929 1.00 0.00 N ATOM 530 CA GLU A 32 3.506 -7.338 -4.512 1.00 0.00 C ATOM 531 C GLU A 32 2.640 -8.153 -3.565 1.00 0.00 C ATOM 532 O GLU A 32 2.508 -9.369 -3.705 1.00 0.00 O ATOM 533 CB GLU A 32 4.823 -6.956 -3.833 1.00 0.00 C ATOM 534 CG GLU A 32 5.695 -8.150 -3.476 1.00 0.00 C ATOM 535 CD GLU A 32 7.144 -7.764 -3.248 1.00 0.00 C ATOM 536 OE1 GLU A 32 7.407 -6.569 -2.997 1.00 0.00 O ATOM 537 OE2 GLU A 32 8.014 -8.657 -3.317 1.00 0.00 O ATOM 0 H GLU A 32 3.050 -5.293 -4.439 1.00 0.00 H new ATOM 0 HA GLU A 32 3.739 -7.938 -5.392 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.383 -6.293 -4.493 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.604 -6.393 -2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.303 -8.626 -2.577 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.641 -8.888 -4.277 1.00 0.00 H new ATOM 544 N ILE A 33 2.028 -7.458 -2.615 1.00 0.00 N ATOM 545 CA ILE A 33 1.141 -8.085 -1.652 1.00 0.00 C ATOM 546 C ILE A 33 -0.063 -8.687 -2.380 1.00 0.00 C ATOM 547 O ILE A 33 -0.614 -9.703 -1.954 1.00 0.00 O ATOM 548 CB ILE A 33 0.676 -7.051 -0.592 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.878 -6.553 0.210 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.375 -7.624 0.353 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.595 -5.295 1.000 1.00 0.00 C ATOM 0 H ILE A 33 2.133 -6.451 -2.493 1.00 0.00 H new ATOM 0 HA ILE A 33 1.678 -8.881 -1.137 1.00 0.00 H new ATOM 0 HB ILE A 33 0.216 -6.220 -1.127 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.199 -7.338 0.895 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.708 -6.366 -0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.668 -6.863 1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.248 -7.936 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 33 0.039 -8.484 0.880 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.491 -4.998 1.545 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.303 -4.496 0.319 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.786 -5.483 1.706 1.00 0.00 H new ATOM 563 N LYS A 34 -0.458 -8.054 -3.483 1.00 0.00 N ATOM 564 CA LYS A 34 -1.585 -8.529 -4.274 1.00 0.00 C ATOM 565 C LYS A 34 -1.219 -9.808 -5.016 1.00 0.00 C ATOM 566 O LYS A 34 -1.948 -10.799 -4.963 1.00 0.00 O ATOM 567 CB LYS A 34 -2.022 -7.449 -5.265 1.00 0.00 C ATOM 568 CG LYS A 34 -3.141 -6.565 -4.741 1.00 0.00 C ATOM 569 CD LYS A 34 -4.502 -7.059 -5.201 1.00 0.00 C ATOM 570 CE LYS A 34 -5.626 -6.260 -4.563 1.00 0.00 C ATOM 571 NZ LYS A 34 -6.966 -6.810 -4.910 1.00 0.00 N ATOM 0 H LYS A 34 -0.013 -7.212 -3.847 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.414 -8.748 -3.601 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.163 -6.826 -5.514 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.348 -7.925 -6.189 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.110 -6.544 -3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.989 -5.542 -5.084 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.570 -6.984 -6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.613 -8.113 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.503 -6.261 -3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.564 -5.222 -4.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.705 -6.237 -4.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.095 -6.786 -5.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.035 -7.792 -4.576 1.00 0.00 H new ATOM 585 N ARG A 35 -0.078 -9.785 -5.696 1.00 0.00 N ATOM 586 CA ARG A 35 0.389 -10.952 -6.432 1.00 0.00 C ATOM 587 C ARG A 35 0.822 -12.061 -5.472 1.00 0.00 C ATOM 588 O ARG A 35 0.847 -13.236 -5.838 1.00 0.00 O ATOM 589 CB ARG A 35 1.553 -10.570 -7.349 1.00 0.00 C ATOM 590 CG ARG A 35 2.003 -11.699 -8.264 1.00 0.00 C ATOM 591 CD ARG A 35 3.181 -12.467 -7.679 1.00 0.00 C ATOM 592 NE ARG A 35 4.353 -12.417 -8.550 1.00 0.00 N ATOM 593 CZ ARG A 35 4.459 -13.082 -9.701 1.00 0.00 C ATOM 594 NH1 ARG A 35 3.467 -13.857 -10.128 1.00 0.00 N ATOM 595 NH2 ARG A 35 5.562 -12.973 -10.428 1.00 0.00 N ATOM 0 H ARG A 35 0.538 -8.974 -5.752 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.436 -11.323 -7.041 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.259 -9.715 -7.958 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.397 -10.251 -6.737 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.171 -12.383 -8.433 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.282 -11.290 -9.235 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.436 -12.052 -6.704 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.893 -13.506 -7.518 1.00 0.00 H new ATOM 0 HE ARG A 35 5.140 -11.837 -8.259 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.615 -13.947 -9.574 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.557 -14.362 -11.010 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.328 -12.381 -10.107 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.645 -13.481 -11.309 1.00 0.00 H new ATOM 609 N ARG A 36 1.163 -11.678 -4.241 1.00 0.00 N ATOM 610 CA ARG A 36 1.597 -12.632 -3.229 1.00 0.00 C ATOM 611 C ARG A 36 0.414 -13.289 -2.508 1.00 0.00 C ATOM 612 O ARG A 36 0.611 -14.020 -1.538 1.00 0.00 O ATOM 613 CB ARG A 36 2.495 -11.926 -2.210 1.00 0.00 C ATOM 614 CG ARG A 36 3.956 -11.861 -2.629 1.00 0.00 C ATOM 615 CD ARG A 36 4.821 -12.806 -1.808 1.00 0.00 C ATOM 616 NE ARG A 36 4.880 -14.145 -2.396 1.00 0.00 N ATOM 617 CZ ARG A 36 5.668 -15.123 -1.948 1.00 0.00 C ATOM 618 NH1 ARG A 36 6.470 -14.924 -0.907 1.00 0.00 N ATOM 619 NH2 ARG A 36 5.653 -16.307 -2.544 1.00 0.00 N ATOM 0 H ARG A 36 1.146 -10.709 -3.923 1.00 0.00 H new ATOM 0 HA ARG A 36 2.152 -13.422 -3.736 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.125 -10.913 -2.053 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.422 -12.444 -1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.043 -12.114 -3.686 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.322 -10.841 -2.514 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.829 -12.399 -1.730 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.425 -12.872 -0.795 1.00 0.00 H new ATOM 0 HE ARG A 36 4.281 -14.342 -3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.487 -14.016 -0.442 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.069 -15.679 -0.573 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.040 -16.468 -3.343 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.255 -17.057 -2.204 1.00 0.00 H new ATOM 633 N SER A 37 -0.813 -13.028 -2.968 1.00 0.00 N ATOM 634 CA SER A 37 -1.995 -13.604 -2.333 1.00 0.00 C ATOM 635 C SER A 37 -2.100 -13.129 -0.888 1.00 0.00 C ATOM 636 O SER A 37 -2.533 -13.867 -0.004 1.00 0.00 O ATOM 637 CB SER A 37 -1.939 -15.133 -2.382 1.00 0.00 C ATOM 638 OG SER A 37 -3.137 -15.705 -1.884 1.00 0.00 O ATOM 0 H SER A 37 -1.010 -12.428 -3.769 1.00 0.00 H new ATOM 0 HA SER A 37 -2.878 -13.271 -2.879 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.775 -15.461 -3.408 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.092 -15.488 -1.795 1.00 0.00 H new ATOM 0 HG SER A 37 -3.368 -15.288 -1.028 1.00 0.00 H new ATOM 644 N LEU A 38 -1.685 -11.890 -0.668 1.00 0.00 N ATOM 645 CA LEU A 38 -1.704 -11.282 0.655 1.00 0.00 C ATOM 646 C LEU A 38 -2.537 -9.997 0.650 1.00 0.00 C ATOM 647 O LEU A 38 -2.362 -9.133 1.506 1.00 0.00 O ATOM 648 CB LEU A 38 -0.266 -10.986 1.082 1.00 0.00 C ATOM 649 CG LEU A 38 -0.072 -10.671 2.563 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.044 -11.954 3.382 1.00 0.00 C ATOM 651 CD2 LEU A 38 1.209 -9.873 2.771 1.00 0.00 C ATOM 0 H LEU A 38 -1.326 -11.278 -1.401 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.163 -11.971 1.364 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.354 -11.845 0.827 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.102 -10.142 0.498 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.913 -10.067 2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.095 -11.710 4.435 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.986 -12.488 3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.779 -12.584 3.044 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.334 -9.656 3.832 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.061 -10.453 2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.150 -8.938 2.214 1.00 0.00 H new ATOM 663 N GLY A 39 -3.446 -9.877 -0.321 1.00 0.00 N ATOM 664 CA GLY A 39 -4.288 -8.695 -0.409 1.00 0.00 C ATOM 665 C GLY A 39 -5.418 -8.692 0.608 1.00 0.00 C ATOM 666 O GLY A 39 -6.183 -7.731 0.684 1.00 0.00 O ATOM 0 H GLY A 39 -3.612 -10.576 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.673 -7.807 -0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.710 -8.630 -1.412 1.00 0.00 H new ATOM 670 N HIS A 40 -5.525 -9.756 1.400 1.00 0.00 N ATOM 671 CA HIS A 40 -6.563 -9.839 2.418 1.00 0.00 C ATOM 672 C HIS A 40 -6.062 -9.229 3.722 1.00 0.00 C ATOM 673 O HIS A 40 -6.838 -8.667 4.496 1.00 0.00 O ATOM 674 CB HIS A 40 -6.982 -11.293 2.642 1.00 0.00 C ATOM 675 CG HIS A 40 -5.832 -12.211 2.912 1.00 0.00 C ATOM 676 ND1 HIS A 40 -5.434 -13.199 2.035 1.00 0.00 N ATOM 677 CD2 HIS A 40 -4.991 -12.289 3.970 1.00 0.00 C ATOM 678 CE1 HIS A 40 -4.399 -13.845 2.543 1.00 0.00 C ATOM 679 NE2 HIS A 40 -4.110 -13.312 3.715 1.00 0.00 N ATOM 0 H HIS A 40 -4.908 -10.567 1.355 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.433 -9.280 2.075 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.677 -11.337 3.481 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.521 -11.647 1.763 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.009 -11.664 4.850 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.878 -14.669 2.078 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.355 -13.611 4.332 1.00 0.00 H new ATOM 688 N ILE A 41 -4.753 -9.330 3.950 1.00 0.00 N ATOM 689 CA ILE A 41 -4.140 -8.779 5.149 1.00 0.00 C ATOM 690 C ILE A 41 -4.329 -7.260 5.160 1.00 0.00 C ATOM 691 O ILE A 41 -4.581 -6.649 6.198 1.00 0.00 O ATOM 692 CB ILE A 41 -2.627 -9.156 5.218 1.00 0.00 C ATOM 693 CG1 ILE A 41 -2.148 -9.203 6.667 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.751 -8.206 4.397 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.930 -10.176 7.517 1.00 0.00 C ATOM 0 H ILE A 41 -4.099 -9.790 3.316 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.624 -9.203 6.029 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.527 -10.148 4.778 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.094 -9.479 6.686 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.225 -8.206 7.102 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.708 -8.511 4.478 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.059 -8.239 3.352 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.862 -7.190 4.776 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.542 -10.163 8.535 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.981 -9.888 7.526 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.832 -11.180 7.104 1.00 0.00 H new