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 -129:sc= -1.57 USER MOD Set 1.2: A 18 CYS SG : rot -138:sc= -1.11 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.64! X(o=-4.3!,f=-4.4) USER MOD Single : A 14 LYS NZ :NH3+ 154:sc= 0.163 (180deg=-1.08) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.0104 K(o=-0.01,f=-0.65) 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= -1.22 K(o=-1.2,f=-0.083) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.585 6.058 -1.980 1.00 0.00 N ATOM 160 CA LYS A 14 0.912 5.788 -0.715 1.00 0.00 C ATOM 161 C LYS A 14 0.034 4.545 -0.820 1.00 0.00 C ATOM 162 O LYS A 14 -0.069 3.933 -1.884 1.00 0.00 O ATOM 163 CB LYS A 14 0.064 6.991 -0.298 1.00 0.00 C ATOM 164 CG LYS A 14 -1.389 6.889 -0.728 1.00 0.00 C ATOM 165 CD LYS A 14 -2.230 7.999 -0.120 1.00 0.00 C ATOM 166 CE LYS A 14 -1.831 8.274 1.322 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.853 9.091 2.034 1.00 0.00 N ATOM 0 HA LYS A 14 1.675 5.609 0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.107 7.097 0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.498 7.896 -0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.452 6.938 -1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.791 5.921 -0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.116 8.908 -0.710 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.284 7.723 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.692 7.329 1.847 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.873 8.794 1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.800 8.900 3.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.673 10.100 1.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.801 8.844 1.684 1.00 0.00 H new ATOM 181 N CYS A 15 -0.598 4.177 0.290 1.00 0.00 N ATOM 182 CA CYS A 15 -1.469 3.008 0.323 1.00 0.00 C ATOM 183 C CYS A 15 -2.932 3.416 0.183 1.00 0.00 C ATOM 184 O CYS A 15 -3.710 3.312 1.131 1.00 0.00 O ATOM 185 CB CYS A 15 -1.266 2.233 1.626 1.00 0.00 C ATOM 186 SG CYS A 15 -1.782 0.488 1.540 1.00 0.00 S ATOM 0 H CYS A 15 -0.523 4.672 1.179 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.208 2.366 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.212 2.276 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.824 2.727 2.421 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.563 0.217 2.543 1.00 0.00 H new ATOM 191 N ASN A 16 -3.300 3.881 -1.007 1.00 0.00 N ATOM 192 CA ASN A 16 -4.671 4.304 -1.272 1.00 0.00 C ATOM 193 C ASN A 16 -5.662 3.484 -0.452 1.00 0.00 C ATOM 194 O ASN A 16 -6.677 4.001 0.011 1.00 0.00 O ATOM 195 CB ASN A 16 -4.989 4.170 -2.762 1.00 0.00 C ATOM 196 CG ASN A 16 -4.664 5.431 -3.539 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.518 6.300 -3.720 1.00 0.00 O ATOM 198 ND2 ASN A 16 -3.424 5.538 -4.002 1.00 0.00 N ATOM 0 H ASN A 16 -2.668 3.974 -1.803 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.765 5.350 -0.980 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.425 3.335 -3.177 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.046 3.933 -2.885 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.147 6.365 -4.531 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.749 4.793 -3.828 1.00 0.00 H new ATOM 205 N GLU A 17 -5.358 2.201 -0.278 1.00 0.00 N ATOM 206 CA GLU A 17 -6.223 1.309 0.485 1.00 0.00 C ATOM 207 C GLU A 17 -6.629 1.947 1.811 1.00 0.00 C ATOM 208 O GLU A 17 -7.811 2.008 2.147 1.00 0.00 O ATOM 209 CB GLU A 17 -5.518 -0.024 0.742 1.00 0.00 C ATOM 210 CG GLU A 17 -5.121 -0.758 -0.528 1.00 0.00 C ATOM 211 CD GLU A 17 -4.948 -2.249 -0.310 1.00 0.00 C ATOM 212 OE1 GLU A 17 -5.966 -2.939 -0.095 1.00 0.00 O ATOM 213 OE2 GLU A 17 -3.794 -2.725 -0.354 1.00 0.00 O ATOM 0 H GLU A 17 -4.520 1.757 -0.655 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.124 1.128 -0.102 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.626 0.156 1.341 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.174 -0.664 1.332 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.881 -0.592 -1.292 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.189 -0.340 -0.909 1.00 0.00 H new ATOM 220 N CYS A 18 -5.638 2.420 2.559 1.00 0.00 N ATOM 221 CA CYS A 18 -5.889 3.053 3.849 1.00 0.00 C ATOM 222 C CYS A 18 -5.594 4.549 3.788 1.00 0.00 C ATOM 223 O CYS A 18 -6.316 5.359 4.367 1.00 0.00 O ATOM 224 CB CYS A 18 -5.036 2.397 4.937 1.00 0.00 C ATOM 225 SG CYS A 18 -3.255 2.351 4.557 1.00 0.00 S ATOM 0 H CYS A 18 -4.654 2.377 2.295 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.943 2.919 4.093 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.183 2.935 5.873 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.389 1.378 5.096 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.767 1.197 4.903 1.00 0.00 H new ATOM 230 N GLY A 19 -4.526 4.907 3.081 1.00 0.00 N ATOM 231 CA GLY A 19 -4.154 6.304 2.957 1.00 0.00 C ATOM 232 C GLY A 19 -2.898 6.641 3.736 1.00 0.00 C ATOM 233 O GLY A 19 -2.833 7.671 4.408 1.00 0.00 O ATOM 0 H GLY A 19 -3.913 4.255 2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.001 6.544 1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.975 6.928 3.310 1.00 0.00 H new ATOM 237 N LYS A 20 -1.898 5.771 3.649 1.00 0.00 N ATOM 238 CA LYS A 20 -0.638 5.980 4.352 1.00 0.00 C ATOM 239 C LYS A 20 0.472 6.359 3.377 1.00 0.00 C ATOM 240 O LYS A 20 0.678 5.690 2.365 1.00 0.00 O ATOM 241 CB LYS A 20 -0.244 4.718 5.122 1.00 0.00 C ATOM 242 CG LYS A 20 0.748 4.974 6.244 1.00 0.00 C ATOM 243 CD LYS A 20 2.086 5.452 5.705 1.00 0.00 C ATOM 244 CE LYS A 20 3.233 5.034 6.613 1.00 0.00 C ATOM 245 NZ LYS A 20 3.517 6.058 7.655 1.00 0.00 N ATOM 0 H LYS A 20 -1.936 4.913 3.098 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.776 6.800 5.056 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.142 4.262 5.539 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.186 3.997 4.426 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.342 5.720 6.927 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.892 4.060 6.820 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.244 5.045 4.706 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.074 6.538 5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.990 4.086 7.092 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.128 4.868 6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.305 5.736 8.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.774 6.956 7.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.671 6.199 8.243 1.00 0.00 H new ATOM 259 N ALA A 21 1.186 7.436 3.689 1.00 0.00 N ATOM 260 CA ALA A 21 2.277 7.902 2.842 1.00 0.00 C ATOM 261 C ALA A 21 3.613 7.329 3.303 1.00 0.00 C ATOM 262 O ALA A 21 3.923 7.332 4.495 1.00 0.00 O ATOM 263 CB ALA A 21 2.327 9.423 2.835 1.00 0.00 C ATOM 0 H ALA A 21 1.028 8.002 4.523 1.00 0.00 H new ATOM 0 HA ALA A 21 2.092 7.551 1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.146 9.757 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.386 9.816 2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.485 9.787 3.850 1.00 0.00 H new ATOM 269 N PHE A 22 4.399 6.835 2.353 1.00 0.00 N ATOM 270 CA PHE A 22 5.702 6.257 2.662 1.00 0.00 C ATOM 271 C PHE A 22 6.815 7.001 1.930 1.00 0.00 C ATOM 272 O PHE A 22 6.578 7.646 0.909 1.00 0.00 O ATOM 273 CB PHE A 22 5.728 4.775 2.282 1.00 0.00 C ATOM 274 CG PHE A 22 4.541 4.005 2.787 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.298 4.155 2.193 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.669 3.132 3.855 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.204 3.448 2.655 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.578 2.422 4.321 1.00 0.00 C ATOM 279 CZ PHE A 22 2.344 2.581 3.721 1.00 0.00 C ATOM 0 H PHE A 22 4.157 6.823 1.362 1.00 0.00 H new ATOM 0 HA PHE A 22 5.870 6.354 3.735 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.773 4.687 1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.638 4.323 2.676 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.183 4.832 1.360 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.631 3.005 4.329 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.241 3.573 2.183 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.691 1.743 5.154 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.490 2.028 4.085 1.00 0.00 H new ATOM 289 N SER A 23 8.030 6.906 2.461 1.00 0.00 N ATOM 290 CA SER A 23 9.180 7.573 1.862 1.00 0.00 C ATOM 291 C SER A 23 9.435 7.054 0.450 1.00 0.00 C ATOM 292 O SER A 23 9.769 7.820 -0.453 1.00 0.00 O ATOM 293 CB SER A 23 10.425 7.365 2.727 1.00 0.00 C ATOM 294 OG SER A 23 10.536 8.377 3.713 1.00 0.00 O ATOM 0 H SER A 23 8.243 6.374 3.305 1.00 0.00 H new ATOM 0 HA SER A 23 8.961 8.639 1.804 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.378 6.388 3.208 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.314 7.368 2.097 1.00 0.00 H new ATOM 0 HG SER A 23 11.338 8.221 4.253 1.00 0.00 H new ATOM 300 N GLN A 24 9.275 5.747 0.270 1.00 0.00 N ATOM 301 CA GLN A 24 9.489 5.124 -1.031 1.00 0.00 C ATOM 302 C GLN A 24 8.577 3.915 -1.213 1.00 0.00 C ATOM 303 O GLN A 24 7.896 3.491 -0.278 1.00 0.00 O ATOM 304 CB GLN A 24 10.951 4.703 -1.185 1.00 0.00 C ATOM 305 CG GLN A 24 11.434 3.769 -0.086 1.00 0.00 C ATOM 306 CD GLN A 24 12.933 3.843 0.126 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.674 4.287 -0.751 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.388 3.409 1.295 1.00 0.00 N ATOM 0 H GLN A 24 8.998 5.099 1.008 1.00 0.00 H new ATOM 0 HA GLN A 24 9.247 5.857 -1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.080 4.212 -2.150 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.578 5.594 -1.195 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.926 4.018 0.846 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.156 2.745 -0.337 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.738 3.049 1.993 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.388 3.436 1.495 1.00 0.00 H new ATOM 317 N THR A 25 8.568 3.363 -2.422 1.00 0.00 N ATOM 318 CA THR A 25 7.738 2.204 -2.727 1.00 0.00 C ATOM 319 C THR A 25 7.954 1.091 -1.708 1.00 0.00 C ATOM 320 O THR A 25 7.010 0.640 -1.058 1.00 0.00 O ATOM 321 CB THR A 25 8.033 1.657 -4.137 1.00 0.00 C ATOM 322 OG1 THR A 25 7.987 2.721 -5.094 1.00 0.00 O ATOM 323 CG2 THR A 25 7.030 0.580 -4.520 1.00 0.00 C ATOM 0 H THR A 25 9.126 3.700 -3.206 1.00 0.00 H new ATOM 0 HA THR A 25 6.701 2.537 -2.684 1.00 0.00 H new ATOM 0 HB THR A 25 9.030 1.217 -4.131 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.177 2.366 -5.987 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.258 0.209 -5.519 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.088 -0.241 -3.806 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.024 1.000 -4.510 1.00 0.00 H new ATOM 331 N SER A 26 9.201 0.653 -1.571 1.00 0.00 N ATOM 332 CA SER A 26 9.540 -0.411 -0.632 1.00 0.00 C ATOM 333 C SER A 26 8.778 -0.240 0.679 1.00 0.00 C ATOM 334 O SER A 26 8.061 -1.141 1.115 1.00 0.00 O ATOM 335 CB SER A 26 11.046 -0.422 -0.363 1.00 0.00 C ATOM 336 OG SER A 26 11.370 -1.319 0.685 1.00 0.00 O ATOM 0 H SER A 26 9.994 1.018 -2.098 1.00 0.00 H new ATOM 0 HA SER A 26 9.252 -1.363 -1.079 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.578 -0.709 -1.270 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.379 0.582 -0.102 1.00 0.00 H new ATOM 0 HG SER A 26 12.338 -1.309 0.837 1.00 0.00 H new ATOM 342 N LYS A 27 8.939 0.922 1.302 1.00 0.00 N ATOM 343 CA LYS A 27 8.267 1.213 2.563 1.00 0.00 C ATOM 344 C LYS A 27 6.770 0.944 2.457 1.00 0.00 C ATOM 345 O LYS A 27 6.170 0.348 3.353 1.00 0.00 O ATOM 346 CB LYS A 27 8.506 2.670 2.967 1.00 0.00 C ATOM 347 CG LYS A 27 9.942 2.963 3.366 1.00 0.00 C ATOM 348 CD LYS A 27 10.206 2.590 4.815 1.00 0.00 C ATOM 349 CE LYS A 27 11.496 3.212 5.325 1.00 0.00 C ATOM 350 NZ LYS A 27 11.290 4.611 5.792 1.00 0.00 N ATOM 0 H LYS A 27 9.529 1.678 0.954 1.00 0.00 H new ATOM 0 HA LYS A 27 8.683 0.557 3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.229 3.319 2.136 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.848 2.920 3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.621 2.409 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.153 4.022 3.218 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.372 2.920 5.434 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.262 1.505 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.891 2.610 6.144 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.243 3.200 4.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.193 5.000 6.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.938 5.192 5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.596 4.620 6.566 1.00 0.00 H new ATOM 364 N LEU A 28 6.171 1.383 1.355 1.00 0.00 N ATOM 365 CA LEU A 28 4.743 1.188 1.131 1.00 0.00 C ATOM 366 C LEU A 28 4.395 -0.297 1.101 1.00 0.00 C ATOM 367 O LEU A 28 3.551 -0.762 1.868 1.00 0.00 O ATOM 368 CB LEU A 28 4.317 1.849 -0.181 1.00 0.00 C ATOM 369 CG LEU A 28 3.069 1.272 -0.850 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.813 1.745 -0.134 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.025 1.659 -2.321 1.00 0.00 C ATOM 0 H LEU A 28 6.652 1.876 0.603 1.00 0.00 H new ATOM 0 HA LEU A 28 4.204 1.653 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.146 2.909 0.008 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.146 1.781 -0.885 1.00 0.00 H new ATOM 0 HG LEU A 28 3.113 0.185 -0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.935 1.325 -0.624 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.841 1.417 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.762 2.833 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.130 1.240 -2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.004 2.745 -2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.909 1.270 -2.826 1.00 0.00 H new ATOM 383 N ALA A 29 5.051 -1.036 0.213 1.00 0.00 N ATOM 384 CA ALA A 29 4.814 -2.469 0.087 1.00 0.00 C ATOM 385 C ALA A 29 4.865 -3.156 1.448 1.00 0.00 C ATOM 386 O ALA A 29 3.881 -3.746 1.893 1.00 0.00 O ATOM 387 CB ALA A 29 5.831 -3.091 -0.858 1.00 0.00 C ATOM 0 H ALA A 29 5.751 -0.666 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 29 3.815 -2.612 -0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.642 -4.161 -0.943 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.745 -2.628 -1.841 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.836 -2.930 -0.468 1.00 0.00 H new ATOM 393 N ARG A 30 6.019 -3.076 2.103 1.00 0.00 N ATOM 394 CA ARG A 30 6.198 -3.692 3.412 1.00 0.00 C ATOM 395 C ARG A 30 4.933 -3.555 4.255 1.00 0.00 C ATOM 396 O ARG A 30 4.653 -4.393 5.113 1.00 0.00 O ATOM 397 CB ARG A 30 7.382 -3.053 4.142 1.00 0.00 C ATOM 398 CG ARG A 30 8.095 -4.002 5.091 1.00 0.00 C ATOM 399 CD ARG A 30 7.493 -3.951 6.486 1.00 0.00 C ATOM 400 NE ARG A 30 8.032 -4.996 7.353 1.00 0.00 N ATOM 401 CZ ARG A 30 7.753 -6.287 7.210 1.00 0.00 C ATOM 402 NH1 ARG A 30 6.946 -6.690 6.238 1.00 0.00 N ATOM 403 NH2 ARG A 30 8.283 -7.177 8.038 1.00 0.00 N ATOM 0 H ARG A 30 6.843 -2.591 1.749 1.00 0.00 H new ATOM 0 HA ARG A 30 6.401 -4.752 3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.096 -2.684 3.406 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.028 -2.188 4.704 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.034 -5.019 4.704 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.153 -3.743 5.140 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.689 -2.975 6.930 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.410 -4.059 6.418 1.00 0.00 H new ATOM 0 HE ARG A 30 8.657 -4.719 8.110 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.538 -6.008 5.598 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.733 -7.682 6.130 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.906 -6.871 8.786 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.068 -8.168 7.927 1.00 0.00 H new ATOM 417 N HIS A 31 4.174 -2.493 4.005 1.00 0.00 N ATOM 418 CA HIS A 31 2.939 -2.247 4.741 1.00 0.00 C ATOM 419 C HIS A 31 1.757 -2.938 4.067 1.00 0.00 C ATOM 420 O HIS A 31 1.006 -3.671 4.710 1.00 0.00 O ATOM 421 CB HIS A 31 2.673 -0.745 4.845 1.00 0.00 C ATOM 422 CG HIS A 31 1.234 -0.405 5.083 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.761 0.062 6.291 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.162 -0.467 4.259 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.541 0.272 6.199 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.928 -0.041 4.976 1.00 0.00 N ATOM 0 H HIS A 31 4.392 -1.790 3.299 1.00 0.00 H new ATOM 0 HA HIS A 31 3.055 -2.659 5.743 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.274 -0.334 5.656 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.005 -0.261 3.926 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.327 0.221 7.125 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.164 -0.791 3.229 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.179 0.637 6.990 1.00 0.00 H new ATOM 434 N GLN A 32 1.600 -2.699 2.769 1.00 0.00 N ATOM 435 CA GLN A 32 0.509 -3.298 2.009 1.00 0.00 C ATOM 436 C GLN A 32 0.369 -4.781 2.335 1.00 0.00 C ATOM 437 O GLN A 32 -0.678 -5.383 2.095 1.00 0.00 O ATOM 438 CB GLN A 32 0.743 -3.113 0.509 1.00 0.00 C ATOM 439 CG GLN A 32 0.682 -1.663 0.057 1.00 0.00 C ATOM 440 CD GLN A 32 0.858 -1.510 -1.441 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.162 -0.722 -2.082 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.792 -2.265 -2.008 1.00 0.00 N ATOM 0 H GLN A 32 2.214 -2.095 2.222 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.416 -2.794 2.290 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.718 -3.525 0.248 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.003 -3.688 -0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.276 -1.235 0.352 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.457 -1.094 0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.346 -2.905 -1.438 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.955 -2.205 -3.013 1.00 0.00 H new ATOM 451 N ARG A 33 1.430 -5.364 2.883 1.00 0.00 N ATOM 452 CA ARG A 33 1.425 -6.778 3.240 1.00 0.00 C ATOM 453 C ARG A 33 0.328 -7.078 4.257 1.00 0.00 C ATOM 454 O ARG A 33 0.019 -8.239 4.527 1.00 0.00 O ATOM 455 CB ARG A 33 2.786 -7.187 3.807 1.00 0.00 C ATOM 456 CG ARG A 33 3.963 -6.572 3.069 1.00 0.00 C ATOM 457 CD ARG A 33 3.850 -6.780 1.567 1.00 0.00 C ATOM 458 NE ARG A 33 4.376 -8.078 1.153 1.00 0.00 N ATOM 459 CZ ARG A 33 4.834 -8.331 -0.068 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.831 -7.378 -0.991 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.297 -9.537 -0.368 1.00 0.00 N ATOM 0 H ARG A 33 2.304 -4.880 3.089 1.00 0.00 H new ATOM 0 HA ARG A 33 1.227 -7.355 2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.835 -6.897 4.857 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.873 -8.273 3.772 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.013 -5.505 3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.891 -7.015 3.430 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.805 -6.700 1.268 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.391 -5.988 1.050 1.00 0.00 H new ATOM 0 HE ARG A 33 4.393 -8.832 1.840 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.477 -6.449 -0.764 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.183 -7.574 -1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.302 -10.272 0.339 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.648 -9.730 -1.306 1.00 0.00 H new ATOM 475 N ILE A 34 -0.257 -6.024 4.817 1.00 0.00 N ATOM 476 CA ILE A 34 -1.320 -6.175 5.803 1.00 0.00 C ATOM 477 C ILE A 34 -2.693 -6.122 5.143 1.00 0.00 C ATOM 478 O ILE A 34 -3.711 -6.403 5.777 1.00 0.00 O ATOM 479 CB ILE A 34 -1.241 -5.085 6.887 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.093 -3.878 6.491 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.204 -4.668 7.115 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.676 -3.248 5.180 1.00 0.00 C ATOM 0 H ILE A 34 -0.013 -5.057 4.605 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.182 -7.150 6.270 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.633 -5.492 7.819 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.136 -4.187 6.421 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.035 -3.128 7.280 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.243 -3.897 7.884 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.785 -5.532 7.437 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.620 -4.276 6.187 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.323 -2.398 4.962 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.643 -2.908 5.252 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.761 -3.983 4.380 1.00 0.00 H new