USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=9 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 23 SER OG : rot 180:sc= -0.276 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 15 CYS SG : rot 30:sc= -0.455 USER MOD Set 2.2: A 18 CYS SG : rot -55:sc= -0.122 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.11 X(o=-2.7,f=-3) USER MOD Single : A 14 LYS NZ :NH3+ 151:sc= -0.925 (180deg=-1.74!) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.23 F(o=-1.5!,f=0.23) USER MOD Single : A 20 LYS NZ :NH3+ -120:sc= 1.03 (180deg=-0.061) USER MOD Single : A 24 GLN : amide:sc= -0.505 K(o=-0.51,f=-4.2!) 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 32 GLN :FLIP amide:sc= -0.269 F(o=-1.2,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.406 6.385 -2.062 1.00 0.00 N ATOM 160 CA LYS A 14 0.599 6.201 -0.862 1.00 0.00 C ATOM 161 C LYS A 14 -0.347 5.015 -1.020 1.00 0.00 C ATOM 162 O LYS A 14 -0.778 4.694 -2.128 1.00 0.00 O ATOM 163 CB LYS A 14 -0.203 7.470 -0.562 1.00 0.00 C ATOM 164 CG LYS A 14 -1.428 7.638 -1.444 1.00 0.00 C ATOM 165 CD LYS A 14 -2.656 6.994 -0.822 1.00 0.00 C ATOM 166 CE LYS A 14 -3.413 7.974 0.060 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.867 7.659 0.119 1.00 0.00 N ATOM 0 HA LYS A 14 1.272 5.999 -0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.517 7.453 0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.445 8.337 -0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.616 8.699 -1.608 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.238 7.193 -2.421 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.315 6.628 -1.610 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.355 6.129 -0.231 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.996 7.953 1.067 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.276 8.986 -0.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.254 7.974 1.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.360 8.150 -0.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.004 6.633 0.021 1.00 0.00 H new ATOM 181 N CYS A 15 -0.668 4.367 0.096 1.00 0.00 N ATOM 182 CA CYS A 15 -1.563 3.217 0.082 1.00 0.00 C ATOM 183 C CYS A 15 -2.984 3.638 -0.281 1.00 0.00 C ATOM 184 O CYS A 15 -3.672 4.286 0.507 1.00 0.00 O ATOM 185 CB CYS A 15 -1.558 2.524 1.446 1.00 0.00 C ATOM 186 SG CYS A 15 -2.125 0.793 1.403 1.00 0.00 S ATOM 0 H CYS A 15 -0.321 4.620 1.021 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.205 2.519 -0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.547 2.554 1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.194 3.086 2.130 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.838 0.271 0.248 1.00 0.00 H new ATOM 191 N ASN A 16 -3.417 3.266 -1.481 1.00 0.00 N ATOM 192 CA ASN A 16 -4.756 3.605 -1.950 1.00 0.00 C ATOM 193 C ASN A 16 -5.821 2.934 -1.087 1.00 0.00 C ATOM 194 O ASN A 16 -6.981 3.344 -1.086 1.00 0.00 O ATOM 195 CB ASN A 16 -4.929 3.185 -3.411 1.00 0.00 C ATOM 196 CG ASN A 16 -3.741 3.575 -4.269 1.00 0.00 C ATOM 197 OD1 ASN A 16 -2.699 2.752 -4.246 1.00 0.00 O flip ATOM 198 ND2 ASN A 16 -3.760 4.603 -4.945 1.00 0.00 N flip ATOM 0 H ASN A 16 -2.860 2.730 -2.147 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.878 4.685 -1.872 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.071 2.106 -3.461 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.831 3.645 -3.814 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.582 5.206 -4.933 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.954 4.852 -5.518 1.00 0.00 H new ATOM 205 N GLU A 17 -5.416 1.902 -0.354 1.00 0.00 N ATOM 206 CA GLU A 17 -6.336 1.175 0.513 1.00 0.00 C ATOM 207 C GLU A 17 -6.717 2.015 1.728 1.00 0.00 C ATOM 208 O GLU A 17 -7.867 2.431 1.874 1.00 0.00 O ATOM 209 CB GLU A 17 -5.708 -0.145 0.967 1.00 0.00 C ATOM 210 CG GLU A 17 -5.507 -1.143 -0.160 1.00 0.00 C ATOM 211 CD GLU A 17 -5.566 -2.581 0.317 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.310 -2.855 1.282 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.869 -3.432 -0.274 1.00 0.00 O ATOM 0 H GLU A 17 -4.458 1.551 -0.343 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.240 0.962 -0.057 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.745 0.062 1.433 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.342 -0.595 1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.271 -0.985 -0.921 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.543 -0.961 -0.634 1.00 0.00 H new ATOM 220 N CYS A 18 -5.744 2.260 2.599 1.00 0.00 N ATOM 221 CA CYS A 18 -5.975 3.049 3.803 1.00 0.00 C ATOM 222 C CYS A 18 -5.630 4.517 3.566 1.00 0.00 C ATOM 223 O CYS A 18 -6.418 5.409 3.879 1.00 0.00 O ATOM 224 CB CYS A 18 -5.145 2.500 4.965 1.00 0.00 C ATOM 225 SG CYS A 18 -3.362 2.381 4.614 1.00 0.00 S ATOM 0 H CYS A 18 -4.787 1.923 2.493 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.033 2.979 4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.291 3.139 5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.519 1.511 5.229 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.178 1.673 3.540 1.00 0.00 H new ATOM 230 N GLY A 19 -4.447 4.759 3.011 1.00 0.00 N ATOM 231 CA GLY A 19 -4.018 6.119 2.741 1.00 0.00 C ATOM 232 C GLY A 19 -2.744 6.482 3.477 1.00 0.00 C ATOM 233 O GLY A 19 -2.612 7.590 3.997 1.00 0.00 O ATOM 0 H GLY A 19 -3.778 4.038 2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.862 6.241 1.669 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.810 6.810 3.029 1.00 0.00 H new ATOM 237 N LYS A 20 -1.802 5.546 3.524 1.00 0.00 N ATOM 238 CA LYS A 20 -0.531 5.771 4.202 1.00 0.00 C ATOM 239 C LYS A 20 0.505 6.342 3.240 1.00 0.00 C ATOM 240 O LYS A 20 0.717 5.807 2.152 1.00 0.00 O ATOM 241 CB LYS A 20 -0.015 4.464 4.809 1.00 0.00 C ATOM 242 CG LYS A 20 0.943 4.670 5.970 1.00 0.00 C ATOM 243 CD LYS A 20 2.271 5.242 5.503 1.00 0.00 C ATOM 244 CE LYS A 20 3.410 4.828 6.422 1.00 0.00 C ATOM 245 NZ LYS A 20 4.594 5.718 6.273 1.00 0.00 N ATOM 0 H LYS A 20 -1.895 4.623 3.100 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.696 6.494 5.000 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.864 3.871 5.150 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.487 3.886 4.033 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.492 5.343 6.700 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.113 3.719 6.476 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.478 4.901 4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.208 6.330 5.467 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.068 4.849 7.457 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.698 3.800 6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.415 5.156 5.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.392 6.448 5.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.804 6.172 7.185 1.00 0.00 H new ATOM 259 N ALA A 21 1.149 7.431 3.648 1.00 0.00 N ATOM 260 CA ALA A 21 2.166 8.071 2.823 1.00 0.00 C ATOM 261 C ALA A 21 3.560 7.564 3.178 1.00 0.00 C ATOM 262 O ALA A 21 4.026 7.737 4.304 1.00 0.00 O ATOM 263 CB ALA A 21 2.096 9.583 2.980 1.00 0.00 C ATOM 0 H ALA A 21 0.984 7.888 4.545 1.00 0.00 H new ATOM 0 HA ALA A 21 1.970 7.815 1.782 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.861 10.049 2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.112 9.936 2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.265 9.849 4.024 1.00 0.00 H new ATOM 269 N PHE A 22 4.220 6.938 2.210 1.00 0.00 N ATOM 270 CA PHE A 22 5.561 6.404 2.420 1.00 0.00 C ATOM 271 C PHE A 22 6.597 7.217 1.650 1.00 0.00 C ATOM 272 O PHE A 22 6.253 8.134 0.905 1.00 0.00 O ATOM 273 CB PHE A 22 5.622 4.937 1.988 1.00 0.00 C ATOM 274 CG PHE A 22 4.483 4.110 2.511 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.233 4.172 1.916 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.662 3.270 3.598 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.183 3.412 2.394 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.616 2.506 4.081 1.00 0.00 C ATOM 279 CZ PHE A 22 2.374 2.579 3.479 1.00 0.00 C ATOM 0 H PHE A 22 3.848 6.788 1.272 1.00 0.00 H new ATOM 0 HA PHE A 22 5.790 6.472 3.484 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.627 4.887 0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.562 4.504 2.331 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.078 4.823 1.068 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.630 3.211 4.074 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.214 3.469 1.920 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.769 1.853 4.928 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.554 1.986 3.856 1.00 0.00 H new ATOM 289 N SER A 23 7.867 6.873 1.836 1.00 0.00 N ATOM 290 CA SER A 23 8.955 7.573 1.163 1.00 0.00 C ATOM 291 C SER A 23 9.404 6.811 -0.080 1.00 0.00 C ATOM 292 O SER A 23 9.519 7.384 -1.163 1.00 0.00 O ATOM 293 CB SER A 23 10.137 7.759 2.116 1.00 0.00 C ATOM 294 OG SER A 23 10.664 6.508 2.526 1.00 0.00 O ATOM 0 H SER A 23 8.168 6.114 2.447 1.00 0.00 H new ATOM 0 HA SER A 23 8.589 8.552 0.855 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.916 8.342 1.625 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.818 8.327 2.990 1.00 0.00 H new ATOM 0 HG SER A 23 11.419 6.654 3.133 1.00 0.00 H new ATOM 300 N GLN A 24 9.657 5.517 0.086 1.00 0.00 N ATOM 301 CA GLN A 24 10.095 4.676 -1.022 1.00 0.00 C ATOM 302 C GLN A 24 9.090 3.560 -1.288 1.00 0.00 C ATOM 303 O GLN A 24 8.451 3.052 -0.366 1.00 0.00 O ATOM 304 CB GLN A 24 11.471 4.080 -0.725 1.00 0.00 C ATOM 305 CG GLN A 24 12.068 3.314 -1.894 1.00 0.00 C ATOM 306 CD GLN A 24 12.613 4.228 -2.974 1.00 0.00 C ATOM 307 OE1 GLN A 24 12.150 5.357 -3.139 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.601 3.744 -3.717 1.00 0.00 N ATOM 0 H GLN A 24 9.566 5.028 0.977 1.00 0.00 H new ATOM 0 HA GLN A 24 10.163 5.299 -1.914 1.00 0.00 H new ATOM 0 HB2 GLN A 24 12.152 4.883 -0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.391 3.412 0.133 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.869 2.670 -1.530 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.306 2.664 -2.324 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.954 2.803 -3.545 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.007 4.314 -4.459 1.00 0.00 H new ATOM 317 N THR A 25 8.955 3.181 -2.555 1.00 0.00 N ATOM 318 CA THR A 25 8.028 2.126 -2.943 1.00 0.00 C ATOM 319 C THR A 25 8.144 0.923 -2.014 1.00 0.00 C ATOM 320 O THR A 25 7.139 0.324 -1.630 1.00 0.00 O ATOM 321 CB THR A 25 8.274 1.666 -4.392 1.00 0.00 C ATOM 322 OG1 THR A 25 8.317 2.801 -5.265 1.00 0.00 O ATOM 323 CG2 THR A 25 7.183 0.710 -4.849 1.00 0.00 C ATOM 0 H THR A 25 9.477 3.590 -3.330 1.00 0.00 H new ATOM 0 HA THR A 25 7.024 2.545 -2.868 1.00 0.00 H new ATOM 0 HB THR A 25 9.230 1.144 -4.427 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.475 2.501 -6.184 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.378 0.399 -5.875 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.171 -0.166 -4.200 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.216 1.211 -4.800 1.00 0.00 H new ATOM 331 N SER A 26 9.375 0.576 -1.654 1.00 0.00 N ATOM 332 CA SER A 26 9.622 -0.558 -0.771 1.00 0.00 C ATOM 333 C SER A 26 8.840 -0.414 0.531 1.00 0.00 C ATOM 334 O SER A 26 8.233 -1.371 1.014 1.00 0.00 O ATOM 335 CB SER A 26 11.117 -0.681 -0.470 1.00 0.00 C ATOM 336 OG SER A 26 11.351 -1.598 0.584 1.00 0.00 O ATOM 0 H SER A 26 10.217 1.064 -1.960 1.00 0.00 H new ATOM 0 HA SER A 26 9.285 -1.462 -1.279 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.646 -1.008 -1.365 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.519 0.296 -0.202 1.00 0.00 H new ATOM 0 HG SER A 26 12.314 -1.660 0.756 1.00 0.00 H new ATOM 342 N LYS A 27 8.858 0.789 1.094 1.00 0.00 N ATOM 343 CA LYS A 27 8.150 1.062 2.339 1.00 0.00 C ATOM 344 C LYS A 27 6.658 0.780 2.190 1.00 0.00 C ATOM 345 O LYS A 27 6.049 0.136 3.046 1.00 0.00 O ATOM 346 CB LYS A 27 8.365 2.516 2.764 1.00 0.00 C ATOM 347 CG LYS A 27 9.623 2.729 3.589 1.00 0.00 C ATOM 348 CD LYS A 27 10.822 3.040 2.709 1.00 0.00 C ATOM 349 CE LYS A 27 12.129 2.855 3.463 1.00 0.00 C ATOM 350 NZ LYS A 27 12.491 4.066 4.252 1.00 0.00 N ATOM 0 H LYS A 27 9.356 1.591 0.708 1.00 0.00 H new ATOM 0 HA LYS A 27 8.552 0.402 3.108 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.414 3.143 1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.502 2.849 3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.464 3.547 4.291 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.827 1.836 4.180 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.811 2.390 1.834 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.752 4.065 2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.044 1.998 4.131 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.927 2.630 2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.388 3.900 4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.597 4.879 3.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.741 4.266 4.944 1.00 0.00 H new ATOM 364 N LEU A 28 6.076 1.265 1.099 1.00 0.00 N ATOM 365 CA LEU A 28 4.655 1.064 0.837 1.00 0.00 C ATOM 366 C LEU A 28 4.295 -0.417 0.895 1.00 0.00 C ATOM 367 O LEU A 28 3.399 -0.820 1.637 1.00 0.00 O ATOM 368 CB LEU A 28 4.282 1.638 -0.531 1.00 0.00 C ATOM 369 CG LEU A 28 3.009 1.081 -1.168 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.776 1.699 -0.527 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.012 1.328 -2.669 1.00 0.00 C ATOM 0 H LEU A 28 6.566 1.800 0.382 1.00 0.00 H new ATOM 0 HA LEU A 28 4.091 1.587 1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.172 2.718 -0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.113 1.464 -1.215 1.00 0.00 H new ATOM 0 HG LEU A 28 2.981 0.005 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.880 1.290 -0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.767 1.470 0.539 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.797 2.780 -0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.098 0.925 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.064 2.400 -2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.876 0.837 -3.117 1.00 0.00 H new ATOM 383 N ALA A 29 5.001 -1.224 0.110 1.00 0.00 N ATOM 384 CA ALA A 29 4.758 -2.660 0.075 1.00 0.00 C ATOM 385 C ALA A 29 4.828 -3.263 1.474 1.00 0.00 C ATOM 386 O ALA A 29 3.835 -3.779 1.988 1.00 0.00 O ATOM 387 CB ALA A 29 5.759 -3.342 -0.846 1.00 0.00 C ATOM 0 H ALA A 29 5.746 -0.907 -0.510 1.00 0.00 H new ATOM 0 HA ALA A 29 3.753 -2.824 -0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.566 -4.415 -0.863 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.659 -2.940 -1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.770 -3.161 -0.482 1.00 0.00 H new ATOM 393 N ARG A 30 6.007 -3.195 2.084 1.00 0.00 N ATOM 394 CA ARG A 30 6.206 -3.736 3.423 1.00 0.00 C ATOM 395 C ARG A 30 4.974 -3.502 4.293 1.00 0.00 C ATOM 396 O ARG A 30 4.696 -4.271 5.214 1.00 0.00 O ATOM 397 CB ARG A 30 7.433 -3.098 4.077 1.00 0.00 C ATOM 398 CG ARG A 30 8.072 -3.965 5.149 1.00 0.00 C ATOM 399 CD ARG A 30 9.437 -3.433 5.556 1.00 0.00 C ATOM 400 NE ARG A 30 10.273 -4.471 6.154 1.00 0.00 N ATOM 401 CZ ARG A 30 11.538 -4.280 6.511 1.00 0.00 C ATOM 402 NH1 ARG A 30 12.110 -3.097 6.332 1.00 0.00 N ATOM 403 NH2 ARG A 30 12.234 -5.274 7.049 1.00 0.00 N ATOM 0 H ARG A 30 6.838 -2.771 1.672 1.00 0.00 H new ATOM 0 HA ARG A 30 6.368 -4.810 3.333 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.174 -2.882 3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.144 -2.144 4.518 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.421 -4.005 6.022 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.173 -4.986 4.780 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.941 -3.021 4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.311 -2.616 6.266 1.00 0.00 H new ATOM 0 HE ARG A 30 9.863 -5.393 6.306 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.578 -2.331 5.919 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.082 -2.953 6.607 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.797 -6.185 7.188 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.205 -5.127 7.323 1.00 0.00 H new ATOM 417 N HIS A 31 4.239 -2.435 3.995 1.00 0.00 N ATOM 418 CA HIS A 31 3.037 -2.100 4.749 1.00 0.00 C ATOM 419 C HIS A 31 1.816 -2.805 4.167 1.00 0.00 C ATOM 420 O HIS A 31 1.075 -3.476 4.884 1.00 0.00 O ATOM 421 CB HIS A 31 2.815 -0.587 4.749 1.00 0.00 C ATOM 422 CG HIS A 31 1.380 -0.192 4.915 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.851 0.240 6.113 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.361 -0.164 4.024 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.431 0.514 5.952 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.754 0.278 4.694 1.00 0.00 N ATOM 0 H HIS A 31 4.455 -1.788 3.237 1.00 0.00 H new ATOM 0 HA HIS A 31 3.175 -2.440 5.775 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.401 -0.142 5.553 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.191 -0.173 3.814 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.415 -0.438 2.981 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.102 0.871 6.720 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.680 0.403 4.286 1.00 0.00 H new ATOM 434 N GLN A 32 1.613 -2.647 2.863 1.00 0.00 N ATOM 435 CA GLN A 32 0.481 -3.268 2.186 1.00 0.00 C ATOM 436 C GLN A 32 0.340 -4.731 2.590 1.00 0.00 C ATOM 437 O GLN A 32 -0.719 -5.335 2.415 1.00 0.00 O ATOM 438 CB GLN A 32 0.645 -3.159 0.669 1.00 0.00 C ATOM 439 CG GLN A 32 0.595 -1.730 0.152 1.00 0.00 C ATOM 440 CD GLN A 32 0.724 -1.650 -1.356 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.637 -2.436 -1.915 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.011 -0.890 -2.012 1.00 0.00 N flip ATOM 0 H GLN A 32 2.217 -2.095 2.255 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.424 -2.739 2.486 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.596 -3.607 0.382 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.140 -3.739 0.185 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.345 -1.270 0.457 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.397 -1.153 0.613 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.678 -0.304 -1.541 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.109 -0.847 -3.026 1.00 0.00 H new ATOM 451 N ARG A 33 1.414 -5.296 3.131 1.00 0.00 N ATOM 452 CA ARG A 33 1.411 -6.690 3.559 1.00 0.00 C ATOM 453 C ARG A 33 0.349 -6.928 4.629 1.00 0.00 C ATOM 454 O ARG A 33 0.024 -8.071 4.952 1.00 0.00 O ATOM 455 CB ARG A 33 2.788 -7.084 4.096 1.00 0.00 C ATOM 456 CG ARG A 33 3.943 -6.517 3.287 1.00 0.00 C ATOM 457 CD ARG A 33 3.779 -6.809 1.803 1.00 0.00 C ATOM 458 NE ARG A 33 4.310 -8.121 1.442 1.00 0.00 N ATOM 459 CZ ARG A 33 5.601 -8.365 1.252 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.490 -7.390 1.388 1.00 0.00 N ATOM 461 NH2 ARG A 33 6.007 -9.585 0.925 1.00 0.00 N ATOM 0 H ARG A 33 2.298 -4.810 3.283 1.00 0.00 H new ATOM 0 HA ARG A 33 1.175 -7.309 2.693 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.877 -6.744 5.128 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.865 -8.171 4.111 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.004 -5.440 3.443 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.881 -6.944 3.642 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.723 -6.760 1.538 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.289 -6.039 1.223 1.00 0.00 H new ATOM 0 HE ARG A 33 3.652 -8.893 1.330 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.182 -6.451 1.639 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.481 -7.580 1.242 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.327 -10.338 0.819 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.999 -9.770 0.779 1.00 0.00 H new ATOM 475 N ILE A 34 -0.188 -5.841 5.174 1.00 0.00 N ATOM 476 CA ILE A 34 -1.213 -5.932 6.207 1.00 0.00 C ATOM 477 C ILE A 34 -2.610 -5.877 5.600 1.00 0.00 C ATOM 478 O ILE A 34 -3.610 -6.050 6.298 1.00 0.00 O ATOM 479 CB ILE A 34 -1.070 -4.801 7.242 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.927 -3.600 6.839 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.389 -4.394 7.385 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.587 -3.046 5.473 1.00 0.00 C ATOM 0 H ILE A 34 0.070 -4.888 4.918 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.074 -6.891 6.707 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.421 -5.166 8.207 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.977 -3.892 6.852 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.806 -2.812 7.582 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.473 -3.594 8.120 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.976 -5.252 7.714 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.765 -4.044 6.424 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.234 -2.197 5.254 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.546 -2.722 5.460 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.735 -3.819 4.719 1.00 0.00 H new