USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 169 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 CYS SG : rot 90:sc= 0.0252 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.266 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.12 K(o=-1.4,f=-2.9) USER MOD Single : A 14 LYS NZ :NH3+ 155:sc= -1.29! (180deg=-1.88!) USER MOD Single : A 16 ASN : amide:sc= -0.0282 X(o=-0.028,f=-0.028) USER MOD Single : A 20 LYS NZ :NH3+ 147:sc= 1.6 (180deg=0.528) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0458 K(o=-0.046,f=-1.7!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -2.65 K(o=-2.7,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.590 6.224 -2.012 1.00 0.00 N ATOM 160 CA LYS A 14 0.804 6.012 -0.803 1.00 0.00 C ATOM 161 C LYS A 14 -0.144 4.828 -0.970 1.00 0.00 C ATOM 162 O LYS A 14 -0.418 4.393 -2.089 1.00 0.00 O ATOM 163 CB LYS A 14 0.007 7.273 -0.460 1.00 0.00 C ATOM 164 CG LYS A 14 -1.029 7.641 -1.508 1.00 0.00 C ATOM 165 CD LYS A 14 -2.375 7.000 -1.210 1.00 0.00 C ATOM 166 CE LYS A 14 -3.239 7.898 -0.338 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.659 7.452 -0.318 1.00 0.00 N ATOM 0 HA LYS A 14 1.492 5.791 0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.493 7.128 0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.698 8.107 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.141 8.725 -1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.683 7.322 -2.491 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.894 6.790 -2.145 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.221 6.044 -0.710 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.846 7.904 0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.185 8.922 -0.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.113 7.779 0.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.160 7.851 -1.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.697 6.414 -0.361 1.00 0.00 H new ATOM 181 N CYS A 15 -0.643 4.313 0.148 1.00 0.00 N ATOM 182 CA CYS A 15 -1.561 3.181 0.126 1.00 0.00 C ATOM 183 C CYS A 15 -2.948 3.615 -0.339 1.00 0.00 C ATOM 184 O CYS A 15 -3.617 4.407 0.323 1.00 0.00 O ATOM 185 CB CYS A 15 -1.653 2.544 1.514 1.00 0.00 C ATOM 186 SG CYS A 15 -2.175 0.799 1.499 1.00 0.00 S ATOM 0 H CYS A 15 -0.427 4.662 1.082 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.174 2.445 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.680 2.617 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.356 3.117 2.119 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.128 0.034 1.411 1.00 0.00 H new ATOM 191 N ASN A 16 -3.374 3.089 -1.483 1.00 0.00 N ATOM 192 CA ASN A 16 -4.681 3.421 -2.038 1.00 0.00 C ATOM 193 C ASN A 16 -5.798 2.787 -1.215 1.00 0.00 C ATOM 194 O ASN A 16 -6.975 3.091 -1.410 1.00 0.00 O ATOM 195 CB ASN A 16 -4.775 2.955 -3.492 1.00 0.00 C ATOM 196 CG ASN A 16 -5.958 3.565 -4.219 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.012 4.776 -4.432 1.00 0.00 O ATOM 198 ND2 ASN A 16 -6.912 2.725 -4.605 1.00 0.00 N ATOM 0 H ASN A 16 -2.833 2.431 -2.044 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.798 4.504 -2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.856 3.218 -4.015 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.857 1.868 -3.518 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.732 3.077 -5.100 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.825 1.728 -4.407 1.00 0.00 H new ATOM 205 N GLU A 17 -5.421 1.905 -0.294 1.00 0.00 N ATOM 206 CA GLU A 17 -6.391 1.229 0.558 1.00 0.00 C ATOM 207 C GLU A 17 -6.761 2.096 1.758 1.00 0.00 C ATOM 208 O GLU A 17 -7.924 2.452 1.947 1.00 0.00 O ATOM 209 CB GLU A 17 -5.834 -0.114 1.037 1.00 0.00 C ATOM 210 CG GLU A 17 -5.673 -1.137 -0.074 1.00 0.00 C ATOM 211 CD GLU A 17 -5.802 -2.564 0.424 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.696 -2.822 1.258 1.00 0.00 O ATOM 213 OE2 GLU A 17 -5.011 -3.422 -0.020 1.00 0.00 O ATOM 0 H GLU A 17 -4.451 1.643 -0.119 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.291 1.052 -0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.866 0.052 1.510 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.497 -0.521 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.424 -0.955 -0.842 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.698 -1.007 -0.544 1.00 0.00 H new ATOM 220 N CYS A 18 -5.761 2.433 2.566 1.00 0.00 N ATOM 221 CA CYS A 18 -5.979 3.257 3.749 1.00 0.00 C ATOM 222 C CYS A 18 -5.580 4.706 3.483 1.00 0.00 C ATOM 223 O CYS A 18 -6.285 5.636 3.869 1.00 0.00 O ATOM 224 CB CYS A 18 -5.182 2.707 4.934 1.00 0.00 C ATOM 225 SG CYS A 18 -3.410 2.464 4.589 1.00 0.00 S ATOM 0 H CYS A 18 -4.792 2.148 2.423 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.042 3.229 3.990 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.287 3.390 5.777 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.616 1.755 5.239 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.272 1.748 3.513 1.00 0.00 H new ATOM 230 N GLY A 19 -4.442 4.888 2.819 1.00 0.00 N ATOM 231 CA GLY A 19 -3.969 6.225 2.512 1.00 0.00 C ATOM 232 C GLY A 19 -2.708 6.583 3.274 1.00 0.00 C ATOM 233 O GLY A 19 -2.479 7.748 3.599 1.00 0.00 O ATOM 0 H GLY A 19 -3.840 4.134 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.777 6.303 1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.750 6.947 2.749 1.00 0.00 H new ATOM 237 N LYS A 20 -1.887 5.578 3.561 1.00 0.00 N ATOM 238 CA LYS A 20 -0.642 5.791 4.290 1.00 0.00 C ATOM 239 C LYS A 20 0.455 6.294 3.357 1.00 0.00 C ATOM 240 O LYS A 20 0.778 5.650 2.360 1.00 0.00 O ATOM 241 CB LYS A 20 -0.196 4.493 4.967 1.00 0.00 C ATOM 242 CG LYS A 20 0.785 4.708 6.107 1.00 0.00 C ATOM 243 CD LYS A 20 2.122 5.224 5.602 1.00 0.00 C ATOM 244 CE LYS A 20 3.258 4.833 6.535 1.00 0.00 C ATOM 245 NZ LYS A 20 4.540 5.488 6.152 1.00 0.00 N ATOM 0 H LYS A 20 -2.062 4.608 3.300 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.821 6.549 5.053 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.074 3.971 5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.263 3.843 4.222 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.366 5.418 6.820 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.934 3.770 6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.314 4.826 4.606 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.083 6.309 5.509 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.000 5.109 7.557 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.384 3.750 6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.100 5.682 7.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.077 4.858 5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.340 6.382 5.659 1.00 0.00 H new ATOM 259 N ALA A 21 1.025 7.447 3.690 1.00 0.00 N ATOM 260 CA ALA A 21 2.088 8.034 2.884 1.00 0.00 C ATOM 261 C ALA A 21 3.454 7.504 3.307 1.00 0.00 C ATOM 262 O ALA A 21 3.855 7.645 4.462 1.00 0.00 O ATOM 263 CB ALA A 21 2.054 9.552 2.989 1.00 0.00 C ATOM 0 H ALA A 21 0.768 7.993 4.512 1.00 0.00 H new ATOM 0 HA ALA A 21 1.922 7.749 1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.854 9.977 2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.092 9.920 2.631 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.192 9.848 4.029 1.00 0.00 H new ATOM 269 N PHE A 22 4.164 6.893 2.364 1.00 0.00 N ATOM 270 CA PHE A 22 5.484 6.339 2.640 1.00 0.00 C ATOM 271 C PHE A 22 6.567 7.120 1.899 1.00 0.00 C ATOM 272 O PHE A 22 6.279 7.860 0.959 1.00 0.00 O ATOM 273 CB PHE A 22 5.537 4.864 2.236 1.00 0.00 C ATOM 274 CG PHE A 22 4.385 4.057 2.762 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.137 4.135 2.165 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.549 3.222 3.856 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.075 3.393 2.646 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.491 2.478 4.341 1.00 0.00 C ATOM 279 CZ PHE A 22 2.252 2.564 3.737 1.00 0.00 C ATOM 0 H PHE A 22 3.847 6.769 1.402 1.00 0.00 H new ATOM 0 HA PHE A 22 5.668 6.422 3.711 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.553 4.794 1.148 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.469 4.430 2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.993 4.783 1.314 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.515 3.152 4.335 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.108 3.461 2.170 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.633 1.829 5.193 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.423 1.985 4.117 1.00 0.00 H new ATOM 289 N SER A 23 7.812 6.949 2.332 1.00 0.00 N ATOM 290 CA SER A 23 8.937 7.640 1.714 1.00 0.00 C ATOM 291 C SER A 23 9.288 7.012 0.368 1.00 0.00 C ATOM 292 O SER A 23 9.373 7.702 -0.647 1.00 0.00 O ATOM 293 CB SER A 23 10.155 7.604 2.639 1.00 0.00 C ATOM 294 OG SER A 23 9.885 8.264 3.863 1.00 0.00 O ATOM 0 H SER A 23 8.067 6.338 3.108 1.00 0.00 H new ATOM 0 HA SER A 23 8.647 8.677 1.547 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.437 6.569 2.835 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.004 8.078 2.146 1.00 0.00 H new ATOM 0 HG SER A 23 10.678 8.226 4.437 1.00 0.00 H new ATOM 300 N GLN A 24 9.490 5.698 0.370 1.00 0.00 N ATOM 301 CA GLN A 24 9.832 4.977 -0.850 1.00 0.00 C ATOM 302 C GLN A 24 8.843 3.846 -1.109 1.00 0.00 C ATOM 303 O GLN A 24 8.033 3.504 -0.246 1.00 0.00 O ATOM 304 CB GLN A 24 11.252 4.416 -0.755 1.00 0.00 C ATOM 305 CG GLN A 24 11.508 3.619 0.514 1.00 0.00 C ATOM 306 CD GLN A 24 12.985 3.422 0.792 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.837 4.049 0.161 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.298 2.546 1.740 1.00 0.00 N ATOM 0 H GLN A 24 9.423 5.112 1.202 1.00 0.00 H new ATOM 0 HA GLN A 24 9.781 5.678 -1.683 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.440 3.778 -1.619 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.963 5.240 -0.806 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.048 4.131 1.359 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.025 2.645 0.431 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.560 2.048 2.238 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.276 2.371 1.970 1.00 0.00 H new ATOM 317 N THR A 25 8.912 3.267 -2.304 1.00 0.00 N ATOM 318 CA THR A 25 8.022 2.176 -2.678 1.00 0.00 C ATOM 319 C THR A 25 8.166 0.997 -1.722 1.00 0.00 C ATOM 320 O THR A 25 7.180 0.513 -1.165 1.00 0.00 O ATOM 321 CB THR A 25 8.297 1.693 -4.115 1.00 0.00 C ATOM 322 OG1 THR A 25 8.360 2.814 -5.004 1.00 0.00 O ATOM 323 CG2 THR A 25 7.213 0.731 -4.579 1.00 0.00 C ATOM 0 H THR A 25 9.576 3.536 -3.030 1.00 0.00 H new ATOM 0 HA THR A 25 7.005 2.565 -2.622 1.00 0.00 H new ATOM 0 HB THR A 25 9.253 1.169 -4.123 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.537 2.499 -5.915 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.428 0.403 -5.596 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.187 -0.134 -3.917 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.246 1.234 -4.557 1.00 0.00 H new ATOM 331 N SER A 26 9.400 0.539 -1.536 1.00 0.00 N ATOM 332 CA SER A 26 9.672 -0.586 -0.649 1.00 0.00 C ATOM 333 C SER A 26 8.901 -0.444 0.661 1.00 0.00 C ATOM 334 O SER A 26 8.364 -1.419 1.188 1.00 0.00 O ATOM 335 CB SER A 26 11.171 -0.686 -0.363 1.00 0.00 C ATOM 336 OG SER A 26 11.838 -1.408 -1.384 1.00 0.00 O ATOM 0 H SER A 26 10.227 0.930 -1.988 1.00 0.00 H new ATOM 0 HA SER A 26 9.343 -1.498 -1.147 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.597 0.314 -0.283 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.329 -1.177 0.597 1.00 0.00 H new ATOM 0 HG SER A 26 12.795 -1.456 -1.179 1.00 0.00 H new ATOM 342 N LYS A 27 8.851 0.777 1.181 1.00 0.00 N ATOM 343 CA LYS A 27 8.146 1.050 2.428 1.00 0.00 C ATOM 344 C LYS A 27 6.654 0.773 2.281 1.00 0.00 C ATOM 345 O LYS A 27 6.057 0.076 3.104 1.00 0.00 O ATOM 346 CB LYS A 27 8.366 2.503 2.855 1.00 0.00 C ATOM 347 CG LYS A 27 9.755 2.771 3.409 1.00 0.00 C ATOM 348 CD LYS A 27 9.941 2.137 4.777 1.00 0.00 C ATOM 349 CE LYS A 27 9.115 2.847 5.838 1.00 0.00 C ATOM 350 NZ LYS A 27 9.385 2.312 7.201 1.00 0.00 N ATOM 0 H LYS A 27 9.291 1.594 0.758 1.00 0.00 H new ATOM 0 HA LYS A 27 8.547 0.388 3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.194 3.155 1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.626 2.767 3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.504 2.380 2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.918 3.846 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.654 1.086 4.734 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.995 2.169 5.053 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.336 3.914 5.816 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.055 2.736 5.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.803 2.822 7.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.150 1.299 7.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.391 2.441 7.431 1.00 0.00 H new ATOM 364 N LEU A 28 6.056 1.319 1.228 1.00 0.00 N ATOM 365 CA LEU A 28 4.632 1.129 0.973 1.00 0.00 C ATOM 366 C LEU A 28 4.285 -0.354 0.903 1.00 0.00 C ATOM 367 O LEU A 28 3.507 -0.858 1.713 1.00 0.00 O ATOM 368 CB LEU A 28 4.232 1.820 -0.332 1.00 0.00 C ATOM 369 CG LEU A 28 3.005 1.249 -1.045 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.730 1.655 -0.323 1.00 0.00 C ATOM 371 CD2 LEU A 28 2.969 1.708 -2.495 1.00 0.00 C ATOM 0 H LEU A 28 6.535 1.897 0.537 1.00 0.00 H new ATOM 0 HA LEU A 28 4.077 1.574 1.799 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.047 2.873 -0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.079 1.776 -1.017 1.00 0.00 H new ATOM 0 HG LEU A 28 3.074 0.161 -1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.868 1.239 -0.845 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.753 1.275 0.698 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.653 2.742 -0.304 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.089 1.292 -2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.924 2.796 -2.531 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.868 1.365 -3.008 1.00 0.00 H new ATOM 383 N ALA A 29 4.869 -1.049 -0.067 1.00 0.00 N ATOM 384 CA ALA A 29 4.625 -2.476 -0.240 1.00 0.00 C ATOM 385 C ALA A 29 4.618 -3.197 1.104 1.00 0.00 C ATOM 386 O ALA A 29 3.616 -3.799 1.491 1.00 0.00 O ATOM 387 CB ALA A 29 5.672 -3.083 -1.162 1.00 0.00 C ATOM 0 H ALA A 29 5.515 -0.647 -0.746 1.00 0.00 H new ATOM 0 HA ALA A 29 3.642 -2.600 -0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.477 -4.149 -1.282 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.627 -2.594 -2.135 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.663 -2.942 -0.730 1.00 0.00 H new ATOM 393 N ARG A 30 5.742 -3.134 1.810 1.00 0.00 N ATOM 394 CA ARG A 30 5.865 -3.783 3.110 1.00 0.00 C ATOM 395 C ARG A 30 4.566 -3.667 3.901 1.00 0.00 C ATOM 396 O ARG A 30 4.192 -4.579 4.639 1.00 0.00 O ATOM 397 CB ARG A 30 7.017 -3.165 3.905 1.00 0.00 C ATOM 398 CG ARG A 30 7.184 -3.757 5.295 1.00 0.00 C ATOM 399 CD ARG A 30 8.556 -3.447 5.872 1.00 0.00 C ATOM 400 NE ARG A 30 9.619 -4.160 5.170 1.00 0.00 N ATOM 401 CZ ARG A 30 10.912 -3.968 5.404 1.00 0.00 C ATOM 402 NH1 ARG A 30 11.300 -3.089 6.318 1.00 0.00 N ATOM 403 NH2 ARG A 30 11.821 -4.656 4.724 1.00 0.00 N ATOM 0 H ARG A 30 6.580 -2.640 1.504 1.00 0.00 H new ATOM 0 HA ARG A 30 6.074 -4.840 2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.944 -3.299 3.348 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.851 -2.091 3.994 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.413 -3.361 5.955 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.042 -4.837 5.251 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.740 -2.374 5.814 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.575 -3.717 6.928 1.00 0.00 H new ATOM 0 HE ARG A 30 9.354 -4.843 4.461 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.605 -2.559 6.843 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.294 -2.943 6.496 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.527 -5.333 4.020 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.814 -4.507 4.905 1.00 0.00 H new ATOM 417 N HIS A 31 3.882 -2.538 3.743 1.00 0.00 N ATOM 418 CA HIS A 31 2.624 -2.302 4.443 1.00 0.00 C ATOM 419 C HIS A 31 1.447 -2.864 3.650 1.00 0.00 C ATOM 420 O HIS A 31 0.473 -3.345 4.226 1.00 0.00 O ATOM 421 CB HIS A 31 2.423 -0.806 4.685 1.00 0.00 C ATOM 422 CG HIS A 31 1.000 -0.429 4.961 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.532 -0.129 6.223 1.00 0.00 N ATOM 424 CD2 HIS A 31 -0.060 -0.304 4.129 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.754 0.164 6.155 1.00 0.00 C ATOM 426 NE2 HIS A 31 -1.138 0.065 4.895 1.00 0.00 N ATOM 0 H HIS A 31 4.177 -1.773 3.137 1.00 0.00 H new ATOM 0 HA HIS A 31 2.670 -2.815 5.404 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.042 -0.496 5.527 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.773 -0.255 3.812 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.058 -0.465 3.061 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.384 0.438 6.988 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.082 0.235 4.548 1.00 0.00 H new ATOM 434 N GLN A 32 1.547 -2.797 2.326 1.00 0.00 N ATOM 435 CA GLN A 32 0.490 -3.298 1.455 1.00 0.00 C ATOM 436 C GLN A 32 0.232 -4.779 1.708 1.00 0.00 C ATOM 437 O GLN A 32 -0.800 -5.317 1.307 1.00 0.00 O ATOM 438 CB GLN A 32 0.861 -3.075 -0.012 1.00 0.00 C ATOM 439 CG GLN A 32 1.215 -1.633 -0.338 1.00 0.00 C ATOM 440 CD GLN A 32 1.177 -1.345 -1.826 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.475 -0.440 -2.277 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.934 -2.116 -2.598 1.00 0.00 N ATOM 0 H GLN A 32 2.348 -2.401 1.834 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.423 -2.746 1.679 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.707 -3.714 -0.265 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.027 -3.386 -0.640 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.521 -0.968 0.175 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.211 -1.412 0.046 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.501 -2.855 -2.182 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.949 -1.969 -3.607 1.00 0.00 H new ATOM 451 N ARG A 33 1.177 -5.434 2.375 1.00 0.00 N ATOM 452 CA ARG A 33 1.053 -6.854 2.680 1.00 0.00 C ATOM 453 C ARG A 33 0.550 -7.062 4.105 1.00 0.00 C ATOM 454 O ARG A 33 0.475 -8.193 4.588 1.00 0.00 O ATOM 455 CB ARG A 33 2.399 -7.557 2.495 1.00 0.00 C ATOM 456 CG ARG A 33 3.293 -6.897 1.458 1.00 0.00 C ATOM 457 CD ARG A 33 2.538 -6.617 0.168 1.00 0.00 C ATOM 458 NE ARG A 33 3.413 -6.667 -1.000 1.00 0.00 N ATOM 459 CZ ARG A 33 4.045 -7.765 -1.399 1.00 0.00 C ATOM 460 NH1 ARG A 33 3.898 -8.899 -0.727 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.824 -7.731 -2.472 1.00 0.00 N ATOM 0 H ARG A 33 2.037 -5.003 2.714 1.00 0.00 H new ATOM 0 HA ARG A 33 0.328 -7.286 1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.922 -7.580 3.451 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.222 -8.592 2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.689 -5.964 1.859 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.146 -7.542 1.249 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.736 -7.346 0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.069 -5.635 0.228 1.00 0.00 H new ATOM 0 HE ARG A 33 3.546 -5.811 -1.539 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.299 -8.929 0.098 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.384 -9.741 -1.035 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.938 -6.861 -2.992 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.309 -8.575 -2.777 1.00 0.00 H new ATOM 475 N ILE A 34 0.208 -5.966 4.773 1.00 0.00 N ATOM 476 CA ILE A 34 -0.288 -6.029 6.142 1.00 0.00 C ATOM 477 C ILE A 34 -1.812 -6.090 6.172 1.00 0.00 C ATOM 478 O ILE A 34 -2.401 -6.704 7.062 1.00 0.00 O ATOM 479 CB ILE A 34 0.182 -4.816 6.967 1.00 0.00 C ATOM 480 CG1 ILE A 34 -0.656 -3.583 6.625 1.00 0.00 C ATOM 481 CG2 ILE A 34 1.659 -4.547 6.718 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.781 -3.326 7.602 1.00 0.00 C ATOM 0 H ILE A 34 0.265 -5.023 4.388 1.00 0.00 H new ATOM 0 HA ILE A 34 0.119 -6.939 6.584 1.00 0.00 H new ATOM 0 HB ILE A 34 0.047 -5.040 8.025 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.006 -2.709 6.595 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.074 -3.704 5.626 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.977 -3.687 7.308 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.242 -5.421 7.008 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.818 -4.340 5.660 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.332 -2.437 7.297 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.454 -4.183 7.615 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.369 -3.173 8.599 1.00 0.00 H new