USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=8 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 148:sc= -0.572 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.0698 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.68 K(o=-3.3,f=-4.2) USER MOD Single : A 14 LYS NZ :NH3+ 126:sc= -0.178 (180deg=-0.78) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.183! F(o=-1.1,f=0.18!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.16 K(o=-1.2,f=-4.8!) USER MOD Single : A 25 THR OG1 : rot 180:sc=0.000572 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 :FLIP amide:sc= -0.16 F(o=-1.2,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.791 6.423 -1.915 1.00 0.00 N ATOM 160 CA LYS A 14 0.967 6.204 -0.732 1.00 0.00 C ATOM 161 C LYS A 14 -0.001 5.045 -0.951 1.00 0.00 C ATOM 162 O LYS A 14 -0.349 4.719 -2.086 1.00 0.00 O ATOM 163 CB LYS A 14 0.188 7.475 -0.385 1.00 0.00 C ATOM 164 CG LYS A 14 -0.912 7.805 -1.379 1.00 0.00 C ATOM 165 CD LYS A 14 -2.241 7.197 -0.963 1.00 0.00 C ATOM 166 CE LYS A 14 -3.043 8.152 -0.094 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.379 9.410 -0.816 1.00 0.00 N ATOM 0 HA LYS A 14 1.627 5.952 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.251 7.362 0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.882 8.314 -0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.016 8.887 -1.462 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.635 7.435 -2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.818 6.940 -1.851 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.063 6.270 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.962 7.663 0.230 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.474 8.390 0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.406 9.569 -0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.888 10.209 -0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.078 9.332 -1.809 1.00 0.00 H new ATOM 181 N CYS A 15 -0.435 4.428 0.144 1.00 0.00 N ATOM 182 CA CYS A 15 -1.364 3.307 0.072 1.00 0.00 C ATOM 183 C CYS A 15 -2.737 3.768 -0.406 1.00 0.00 C ATOM 184 O CYS A 15 -3.361 4.634 0.207 1.00 0.00 O ATOM 185 CB CYS A 15 -1.488 2.633 1.440 1.00 0.00 C ATOM 186 SG CYS A 15 -2.149 0.937 1.376 1.00 0.00 S ATOM 0 H CYS A 15 -0.158 4.686 1.091 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.972 2.588 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.506 2.611 1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.134 3.240 2.075 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.621 0.229 2.330 1.00 0.00 H new ATOM 191 N ASN A 16 -3.202 3.183 -1.506 1.00 0.00 N ATOM 192 CA ASN A 16 -4.501 3.534 -2.067 1.00 0.00 C ATOM 193 C ASN A 16 -5.632 2.921 -1.246 1.00 0.00 C ATOM 194 O ASN A 16 -6.805 3.219 -1.468 1.00 0.00 O ATOM 195 CB ASN A 16 -4.597 3.062 -3.519 1.00 0.00 C ATOM 196 CG ASN A 16 -5.670 3.799 -4.298 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.366 4.140 -5.544 1.00 0.00 O flip ATOM 198 ND2 ASN A 16 -6.758 4.058 -3.783 1.00 0.00 N flip ATOM 0 H ASN A 16 -2.698 2.464 -2.026 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.600 4.619 -2.037 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.634 3.205 -4.009 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.809 1.993 -3.537 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.947 3.776 -2.821 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.470 4.555 -4.318 1.00 0.00 H new ATOM 205 N GLU A 17 -5.270 2.065 -0.296 1.00 0.00 N ATOM 206 CA GLU A 17 -6.254 1.411 0.558 1.00 0.00 C ATOM 207 C GLU A 17 -6.580 2.275 1.773 1.00 0.00 C ATOM 208 O GLU A 17 -7.698 2.770 1.915 1.00 0.00 O ATOM 209 CB GLU A 17 -5.739 0.044 1.014 1.00 0.00 C ATOM 210 CG GLU A 17 -5.770 -1.013 -0.077 1.00 0.00 C ATOM 211 CD GLU A 17 -5.974 -2.412 0.472 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.732 -2.559 1.453 1.00 0.00 O ATOM 213 OE2 GLU A 17 -5.375 -3.359 -0.079 1.00 0.00 O ATOM 0 H GLU A 17 -4.303 1.808 -0.098 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.166 1.272 -0.023 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.716 0.152 1.374 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.339 -0.298 1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.571 -0.782 -0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.836 -0.979 -0.637 1.00 0.00 H new ATOM 220 N CYS A 18 -5.595 2.451 2.648 1.00 0.00 N ATOM 221 CA CYS A 18 -5.775 3.254 3.851 1.00 0.00 C ATOM 222 C CYS A 18 -5.385 4.707 3.600 1.00 0.00 C ATOM 223 O CYS A 18 -6.106 5.629 3.978 1.00 0.00 O ATOM 224 CB CYS A 18 -4.942 2.682 5.000 1.00 0.00 C ATOM 225 SG CYS A 18 -3.165 2.538 4.629 1.00 0.00 S ATOM 0 H CYS A 18 -4.664 2.048 2.546 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.830 3.222 4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.069 3.316 5.877 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.329 1.697 5.260 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.005 1.870 3.526 1.00 0.00 H new ATOM 230 N GLY A 19 -4.237 4.903 2.957 1.00 0.00 N ATOM 231 CA GLY A 19 -3.771 6.246 2.665 1.00 0.00 C ATOM 232 C GLY A 19 -2.535 6.616 3.461 1.00 0.00 C ATOM 233 O GLY A 19 -2.439 7.721 3.996 1.00 0.00 O ATOM 0 H GLY A 19 -3.622 4.156 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.552 6.328 1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.566 6.959 2.883 1.00 0.00 H new ATOM 237 N LYS A 20 -1.586 5.689 3.543 1.00 0.00 N ATOM 238 CA LYS A 20 -0.350 5.922 4.280 1.00 0.00 C ATOM 239 C LYS A 20 0.759 6.398 3.347 1.00 0.00 C ATOM 240 O LYS A 20 1.024 5.778 2.317 1.00 0.00 O ATOM 241 CB LYS A 20 0.087 4.644 5.000 1.00 0.00 C ATOM 242 CG LYS A 20 0.941 4.901 6.230 1.00 0.00 C ATOM 243 CD LYS A 20 2.314 5.434 5.854 1.00 0.00 C ATOM 244 CE LYS A 20 3.366 5.034 6.878 1.00 0.00 C ATOM 245 NZ LYS A 20 3.441 6.005 8.004 1.00 0.00 N ATOM 0 H LYS A 20 -1.650 4.769 3.108 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.538 6.701 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.799 4.082 5.294 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.646 4.018 4.304 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.438 5.616 6.881 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.051 3.977 6.797 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.597 5.054 4.872 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.275 6.521 5.776 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.135 4.043 7.268 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.339 4.966 6.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.169 5.697 8.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.687 6.946 7.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.520 6.051 8.485 1.00 0.00 H new ATOM 259 N ALA A 21 1.403 7.500 3.714 1.00 0.00 N ATOM 260 CA ALA A 21 2.485 8.056 2.911 1.00 0.00 C ATOM 261 C ALA A 21 3.837 7.512 3.360 1.00 0.00 C ATOM 262 O ALA A 21 4.260 7.731 4.495 1.00 0.00 O ATOM 263 CB ALA A 21 2.474 9.575 2.989 1.00 0.00 C ATOM 0 H ALA A 21 1.194 8.026 4.563 1.00 0.00 H new ATOM 0 HA ALA A 21 2.327 7.755 1.875 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.287 9.976 2.385 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.523 9.952 2.613 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.604 9.887 4.025 1.00 0.00 H new ATOM 269 N PHE A 22 4.511 6.800 2.462 1.00 0.00 N ATOM 270 CA PHE A 22 5.815 6.222 2.767 1.00 0.00 C ATOM 271 C PHE A 22 6.925 6.971 2.035 1.00 0.00 C ATOM 272 O PHE A 22 6.661 7.803 1.168 1.00 0.00 O ATOM 273 CB PHE A 22 5.843 4.742 2.382 1.00 0.00 C ATOM 274 CG PHE A 22 4.627 3.983 2.830 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.457 4.023 2.089 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.653 3.229 3.993 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.336 3.326 2.499 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.536 2.530 4.407 1.00 0.00 C ATOM 279 CZ PHE A 22 2.375 2.579 3.660 1.00 0.00 C ATOM 0 H PHE A 22 4.176 6.610 1.518 1.00 0.00 H new ATOM 0 HA PHE A 22 5.984 6.314 3.840 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.935 4.658 1.299 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.730 4.279 2.814 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.420 4.606 1.180 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.557 3.188 4.582 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.430 3.366 1.912 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.570 1.945 5.314 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.500 2.035 3.983 1.00 0.00 H new ATOM 289 N SER A 23 8.169 6.668 2.393 1.00 0.00 N ATOM 290 CA SER A 23 9.321 7.315 1.774 1.00 0.00 C ATOM 291 C SER A 23 9.626 6.695 0.414 1.00 0.00 C ATOM 292 O SER A 23 9.594 7.375 -0.611 1.00 0.00 O ATOM 293 CB SER A 23 10.545 7.203 2.685 1.00 0.00 C ATOM 294 OG SER A 23 11.465 8.251 2.433 1.00 0.00 O ATOM 0 H SER A 23 8.405 5.979 3.108 1.00 0.00 H new ATOM 0 HA SER A 23 9.081 8.368 1.628 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.230 7.234 3.728 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.033 6.241 2.528 1.00 0.00 H new ATOM 0 HG SER A 23 12.238 8.158 3.029 1.00 0.00 H new ATOM 300 N GLN A 24 9.924 5.399 0.415 1.00 0.00 N ATOM 301 CA GLN A 24 10.236 4.687 -0.818 1.00 0.00 C ATOM 302 C GLN A 24 9.218 3.582 -1.082 1.00 0.00 C ATOM 303 O GLN A 24 8.587 3.070 -0.156 1.00 0.00 O ATOM 304 CB GLN A 24 11.644 4.092 -0.746 1.00 0.00 C ATOM 305 CG GLN A 24 12.107 3.465 -2.051 1.00 0.00 C ATOM 306 CD GLN A 24 12.353 4.493 -3.138 1.00 0.00 C ATOM 307 OE1 GLN A 24 11.498 5.334 -3.419 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.527 4.433 -3.755 1.00 0.00 N ATOM 0 H GLN A 24 9.956 4.822 1.255 1.00 0.00 H new ATOM 0 HA GLN A 24 10.192 5.401 -1.641 1.00 0.00 H new ATOM 0 HB2 GLN A 24 12.346 4.875 -0.460 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.671 3.337 0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.024 2.903 -1.874 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.357 2.752 -2.393 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.206 3.720 -3.490 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.750 5.100 -4.494 1.00 0.00 H new ATOM 317 N THR A 25 9.061 3.220 -2.351 1.00 0.00 N ATOM 318 CA THR A 25 8.118 2.177 -2.737 1.00 0.00 C ATOM 319 C THR A 25 8.194 0.987 -1.788 1.00 0.00 C ATOM 320 O THR A 25 7.175 0.520 -1.280 1.00 0.00 O ATOM 321 CB THR A 25 8.377 1.690 -4.175 1.00 0.00 C ATOM 322 OG1 THR A 25 8.478 2.810 -5.062 1.00 0.00 O ATOM 323 CG2 THR A 25 7.263 0.765 -4.642 1.00 0.00 C ATOM 0 H THR A 25 9.575 3.633 -3.129 1.00 0.00 H new ATOM 0 HA THR A 25 7.122 2.617 -2.684 1.00 0.00 H new ATOM 0 HB THR A 25 9.315 1.136 -4.183 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.644 2.491 -5.974 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.468 0.434 -5.660 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.209 -0.101 -3.983 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.313 1.299 -4.618 1.00 0.00 H new ATOM 331 N SER A 26 9.409 0.502 -1.551 1.00 0.00 N ATOM 332 CA SER A 26 9.618 -0.636 -0.664 1.00 0.00 C ATOM 333 C SER A 26 8.812 -0.478 0.621 1.00 0.00 C ATOM 334 O SER A 26 8.193 -1.429 1.101 1.00 0.00 O ATOM 335 CB SER A 26 11.104 -0.785 -0.332 1.00 0.00 C ATOM 336 OG SER A 26 11.623 0.408 0.230 1.00 0.00 O ATOM 0 H SER A 26 10.263 0.880 -1.961 1.00 0.00 H new ATOM 0 HA SER A 26 9.276 -1.534 -1.179 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.243 -1.610 0.366 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.659 -1.036 -1.236 1.00 0.00 H new ATOM 0 HG SER A 26 12.574 0.287 0.435 1.00 0.00 H new ATOM 342 N LYS A 27 8.823 0.729 1.175 1.00 0.00 N ATOM 343 CA LYS A 27 8.092 1.015 2.404 1.00 0.00 C ATOM 344 C LYS A 27 6.599 0.760 2.221 1.00 0.00 C ATOM 345 O LYS A 27 5.952 0.161 3.081 1.00 0.00 O ATOM 346 CB LYS A 27 8.324 2.465 2.834 1.00 0.00 C ATOM 347 CG LYS A 27 9.739 2.739 3.312 1.00 0.00 C ATOM 348 CD LYS A 27 10.033 2.026 4.621 1.00 0.00 C ATOM 349 CE LYS A 27 11.175 2.692 5.374 1.00 0.00 C ATOM 350 NZ LYS A 27 12.503 2.195 4.920 1.00 0.00 N ATOM 0 H LYS A 27 9.331 1.526 0.792 1.00 0.00 H new ATOM 0 HA LYS A 27 8.464 0.348 3.182 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.099 3.124 1.996 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.625 2.715 3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.450 2.414 2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.879 3.812 3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.138 2.022 5.244 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.286 0.985 4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.123 3.771 5.232 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.063 2.506 6.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.255 2.673 5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.563 1.169 5.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.621 2.396 3.906 1.00 0.00 H new ATOM 364 N LEU A 28 6.059 1.218 1.097 1.00 0.00 N ATOM 365 CA LEU A 28 4.642 1.038 0.801 1.00 0.00 C ATOM 366 C LEU A 28 4.260 -0.438 0.842 1.00 0.00 C ATOM 367 O LEU A 28 3.408 -0.848 1.630 1.00 0.00 O ATOM 368 CB LEU A 28 4.309 1.624 -0.572 1.00 0.00 C ATOM 369 CG LEU A 28 3.020 1.122 -1.222 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.806 1.753 -0.558 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.026 1.414 -2.715 1.00 0.00 C ATOM 0 H LEU A 28 6.581 1.716 0.376 1.00 0.00 H new ATOM 0 HA LEU A 28 4.068 1.564 1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.246 2.708 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.139 1.412 -1.246 1.00 0.00 H new ATOM 0 HG LEU A 28 2.963 0.042 -1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.898 1.384 -1.034 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.793 1.492 0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.856 2.837 -0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.101 1.049 -3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.107 2.489 -2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.875 0.913 -3.180 1.00 0.00 H new ATOM 383 N ALA A 29 4.898 -1.233 -0.011 1.00 0.00 N ATOM 384 CA ALA A 29 4.629 -2.664 -0.069 1.00 0.00 C ATOM 385 C ALA A 29 4.736 -3.300 1.313 1.00 0.00 C ATOM 386 O ALA A 29 3.760 -3.836 1.838 1.00 0.00 O ATOM 387 CB ALA A 29 5.585 -3.342 -1.040 1.00 0.00 C ATOM 0 H ALA A 29 5.605 -0.910 -0.671 1.00 0.00 H new ATOM 0 HA ALA A 29 3.608 -2.802 -0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.373 -4.411 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.456 -2.915 -2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.612 -3.186 -0.708 1.00 0.00 H new ATOM 393 N ARG A 30 5.928 -3.237 1.897 1.00 0.00 N ATOM 394 CA ARG A 30 6.163 -3.809 3.218 1.00 0.00 C ATOM 395 C ARG A 30 4.967 -3.568 4.134 1.00 0.00 C ATOM 396 O ARG A 30 4.723 -4.334 5.067 1.00 0.00 O ATOM 397 CB ARG A 30 7.425 -3.208 3.839 1.00 0.00 C ATOM 398 CG ARG A 30 7.707 -3.707 5.247 1.00 0.00 C ATOM 399 CD ARG A 30 8.160 -5.159 5.244 1.00 0.00 C ATOM 400 NE ARG A 30 8.727 -5.558 6.529 1.00 0.00 N ATOM 401 CZ ARG A 30 9.903 -5.133 6.977 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.632 -4.299 6.249 1.00 0.00 N ATOM 403 NH2 ARG A 30 10.351 -5.541 8.158 1.00 0.00 N ATOM 0 H ARG A 30 6.746 -2.796 1.477 1.00 0.00 H new ATOM 0 HA ARG A 30 6.300 -4.884 3.103 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.279 -3.440 3.202 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.328 -2.123 3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.476 -3.086 5.707 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.809 -3.606 5.856 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.313 -5.802 5.006 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.902 -5.306 4.459 1.00 0.00 H new ATOM 0 HE ARG A 30 8.191 -6.198 7.115 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.290 -3.982 5.342 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.535 -3.975 6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.792 -6.181 8.722 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.254 -5.214 8.501 1.00 0.00 H new ATOM 417 N HIS A 31 4.225 -2.499 3.863 1.00 0.00 N ATOM 418 CA HIS A 31 3.055 -2.157 4.663 1.00 0.00 C ATOM 419 C HIS A 31 1.798 -2.806 4.092 1.00 0.00 C ATOM 420 O HIS A 31 1.040 -3.453 4.814 1.00 0.00 O ATOM 421 CB HIS A 31 2.878 -0.640 4.724 1.00 0.00 C ATOM 422 CG HIS A 31 1.455 -0.210 4.909 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.928 0.141 6.134 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.448 -0.074 4.015 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.342 0.473 5.985 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.658 0.351 4.709 1.00 0.00 N ATOM 0 H HIS A 31 4.414 -1.855 3.095 1.00 0.00 H new ATOM 0 HA HIS A 31 3.212 -2.537 5.672 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.478 -0.245 5.544 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.265 -0.200 3.805 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.504 -0.264 2.953 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.009 0.790 6.773 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.575 0.541 4.304 1.00 0.00 H new ATOM 434 N GLN A 32 1.584 -2.627 2.792 1.00 0.00 N ATOM 435 CA GLN A 32 0.418 -3.194 2.125 1.00 0.00 C ATOM 436 C GLN A 32 0.228 -4.658 2.511 1.00 0.00 C ATOM 437 O GLN A 32 -0.855 -5.218 2.344 1.00 0.00 O ATOM 438 CB GLN A 32 0.561 -3.069 0.608 1.00 0.00 C ATOM 439 CG GLN A 32 0.500 -1.635 0.107 1.00 0.00 C ATOM 440 CD GLN A 32 0.581 -1.539 -1.403 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.469 -2.326 -2.000 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 -0.146 -0.767 -2.028 1.00 0.00 N flip ATOM 0 H GLN A 32 2.202 -2.094 2.180 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.461 -2.635 2.447 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.509 -3.511 0.303 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.229 -3.647 0.128 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.428 -1.175 0.447 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.318 -1.065 0.548 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.815 -0.180 -1.529 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.080 -0.714 -3.044 1.00 0.00 H new ATOM 451 N ARG A 33 1.289 -5.271 3.026 1.00 0.00 N ATOM 452 CA ARG A 33 1.240 -6.670 3.433 1.00 0.00 C ATOM 453 C ARG A 33 0.181 -6.885 4.511 1.00 0.00 C ATOM 454 O ARG A 33 -0.194 -8.020 4.808 1.00 0.00 O ATOM 455 CB ARG A 33 2.607 -7.121 3.950 1.00 0.00 C ATOM 456 CG ARG A 33 3.774 -6.560 3.154 1.00 0.00 C ATOM 457 CD ARG A 33 3.581 -6.768 1.660 1.00 0.00 C ATOM 458 NE ARG A 33 3.902 -8.133 1.252 1.00 0.00 N ATOM 459 CZ ARG A 33 4.098 -8.495 -0.011 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.007 -7.598 -0.984 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.387 -9.756 -0.304 1.00 0.00 N ATOM 0 H ARG A 33 2.193 -4.821 3.171 1.00 0.00 H new ATOM 0 HA ARG A 33 0.974 -7.267 2.561 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.710 -6.818 4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.653 -8.210 3.928 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.880 -5.496 3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.698 -7.042 3.473 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.548 -6.543 1.393 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.212 -6.068 1.112 1.00 0.00 H new ATOM 0 HE ARG A 33 3.980 -8.847 1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.786 -6.627 -0.763 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.158 -7.879 -1.953 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.459 -10.449 0.441 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.537 -10.033 -1.274 1.00 0.00 H new ATOM 475 N ILE A 34 -0.297 -5.790 5.091 1.00 0.00 N ATOM 476 CA ILE A 34 -1.312 -5.859 6.135 1.00 0.00 C ATOM 477 C ILE A 34 -2.714 -5.756 5.545 1.00 0.00 C ATOM 478 O ILE A 34 -3.709 -5.801 6.269 1.00 0.00 O ATOM 479 CB ILE A 34 -1.124 -4.743 7.179 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.940 -3.508 6.791 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.350 -4.389 7.316 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.657 -3.013 5.390 1.00 0.00 C ATOM 0 H ILE A 34 0.002 -4.844 4.856 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.195 -6.826 6.625 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.483 -5.104 8.143 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.001 -3.742 6.878 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.731 -2.707 7.500 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.467 -3.599 8.058 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.908 -5.270 7.634 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.732 -4.044 6.355 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.270 -2.136 5.183 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.603 -2.748 5.304 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.893 -3.798 4.672 1.00 0.00 H new