USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 214 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 16 LYS NZ :NH3+ -130:sc= -0.206 (180deg=-0.927) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 -3.344 14.450 45.122 1.00 0.00 N ATOM 166 CA LEU A 12 -2.283 14.669 46.101 1.00 0.00 C ATOM 167 C LEU A 12 -1.412 13.423 46.227 1.00 0.00 C ATOM 168 O LEU A 12 -0.191 13.519 46.352 1.00 0.00 O ATOM 169 CB LEU A 12 -2.893 15.005 47.465 1.00 0.00 C ATOM 170 CG LEU A 12 -3.565 16.385 47.421 1.00 0.00 C ATOM 171 CD1 LEU A 12 -4.355 16.597 48.717 1.00 0.00 C ATOM 172 CD2 LEU A 12 -2.509 17.501 47.269 1.00 0.00 C ATOM 0 HA LEU A 12 -1.666 15.502 45.764 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.624 14.245 47.741 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.117 14.995 48.231 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.236 16.427 46.563 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.836 17.575 48.694 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.115 15.821 48.811 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.677 16.546 49.569 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.006 18.471 47.240 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.823 17.470 48.115 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.952 17.351 46.344 1.00 0.00 H new ATOM 184 N GLU A 13 -2.048 12.256 46.194 1.00 0.00 N ATOM 185 CA GLU A 13 -1.319 10.999 46.308 1.00 0.00 C ATOM 186 C GLU A 13 -0.334 10.850 45.152 1.00 0.00 C ATOM 187 O GLU A 13 0.808 10.429 45.347 1.00 0.00 O ATOM 188 CB GLU A 13 -2.303 9.824 46.304 1.00 0.00 C ATOM 189 CG GLU A 13 -1.542 8.508 46.484 1.00 0.00 C ATOM 190 CD GLU A 13 -2.524 7.344 46.553 1.00 0.00 C ATOM 191 OE1 GLU A 13 -3.715 7.595 46.463 1.00 0.00 O ATOM 192 OE2 GLU A 13 -2.072 6.220 46.696 1.00 0.00 O1- ATOM 0 H GLU A 13 -3.058 12.155 46.090 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.763 11.001 47.246 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.032 9.946 47.105 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.860 9.807 45.367 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.850 8.362 45.655 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.945 8.545 47.395 1.00 0.00 H new ATOM 199 N ASP A 14 -0.780 11.197 43.950 1.00 0.00 N ATOM 200 CA ASP A 14 0.074 11.100 42.772 1.00 0.00 C ATOM 201 C ASP A 14 1.297 11.998 42.924 1.00 0.00 C ATOM 202 O ASP A 14 2.417 11.595 42.609 1.00 0.00 O ATOM 203 CB ASP A 14 -0.709 11.505 41.523 1.00 0.00 C ATOM 204 CG ASP A 14 0.157 11.321 40.282 1.00 0.00 C ATOM 205 OD1 ASP A 14 1.334 11.041 40.441 1.00 0.00 O ATOM 206 OD2 ASP A 14 -0.369 11.462 39.189 1.00 0.00 O1- ATOM 0 H ASP A 14 -1.721 11.545 43.766 1.00 0.00 H new ATOM 0 HA ASP A 14 0.406 10.067 42.670 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.613 10.901 41.439 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.027 12.545 41.604 1.00 0.00 H new ATOM 211 N LEU A 15 1.074 13.215 43.409 1.00 0.00 N ATOM 212 CA LEU A 15 2.166 14.163 43.599 1.00 0.00 C ATOM 213 C LEU A 15 3.176 13.611 44.600 1.00 0.00 C ATOM 214 O LEU A 15 4.385 13.686 44.382 1.00 0.00 O ATOM 215 CB LEU A 15 1.607 15.502 44.098 1.00 0.00 C ATOM 216 CG LEU A 15 2.741 16.514 44.322 1.00 0.00 C ATOM 217 CD1 LEU A 15 3.494 16.770 43.004 1.00 0.00 C ATOM 218 CD2 LEU A 15 2.138 17.829 44.831 1.00 0.00 C ATOM 0 H LEU A 15 0.154 13.566 43.676 1.00 0.00 H new ATOM 0 HA LEU A 15 2.671 14.319 42.646 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.897 15.899 43.372 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.060 15.349 45.028 1.00 0.00 H new ATOM 0 HG LEU A 15 3.443 16.115 45.054 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.295 17.489 43.176 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.918 15.834 42.640 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.803 17.168 42.261 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.934 18.555 44.994 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.437 18.218 44.092 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.613 17.650 45.769 1.00 0.00 H new ATOM 230 N LYS A 16 2.672 13.057 45.698 1.00 0.00 N ATOM 231 CA LYS A 16 3.539 12.495 46.727 1.00 0.00 C ATOM 232 C LYS A 16 4.380 11.360 46.151 1.00 0.00 C ATOM 233 O LYS A 16 5.579 11.269 46.411 1.00 0.00 O ATOM 234 CB LYS A 16 2.692 11.976 47.894 1.00 0.00 C ATOM 235 CG LYS A 16 3.603 11.425 48.996 1.00 0.00 C ATOM 236 CD LYS A 16 2.750 10.959 50.177 1.00 0.00 C ATOM 237 CE LYS A 16 3.658 10.431 51.287 1.00 0.00 C ATOM 238 NZ LYS A 16 4.399 9.234 50.795 1.00 0.00 N1+ ATOM 0 H LYS A 16 1.674 12.985 45.897 1.00 0.00 H new ATOM 0 HA LYS A 16 4.207 13.277 47.088 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.072 12.780 48.291 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.016 11.195 47.545 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.195 10.595 48.612 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.304 12.194 49.321 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.145 11.785 50.550 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.060 10.179 49.855 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.360 11.205 51.596 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.065 10.170 52.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.303 8.459 51.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.007 8.935 49.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.405 9.472 50.680 1.00 0.00 H new ATOM 252 N ASP A 17 3.742 10.497 45.367 1.00 0.00 N ATOM 253 CA ASP A 17 4.443 9.371 44.760 1.00 0.00 C ATOM 254 C ASP A 17 5.549 9.865 43.833 1.00 0.00 C ATOM 255 O ASP A 17 6.637 9.292 43.789 1.00 0.00 O ATOM 256 CB ASP A 17 3.457 8.509 43.967 1.00 0.00 C ATOM 257 CG ASP A 17 2.541 7.752 44.921 1.00 0.00 C ATOM 258 OD1 ASP A 17 2.846 7.718 46.102 1.00 0.00 O ATOM 259 OD2 ASP A 17 1.548 7.216 44.459 1.00 0.00 O1- ATOM 0 H ASP A 17 2.750 10.554 45.138 1.00 0.00 H new ATOM 0 HA ASP A 17 4.890 8.774 45.555 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.864 9.138 43.303 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.001 7.805 43.337 1.00 0.00 H new ATOM 264 N ALA A 18 5.263 10.932 43.094 1.00 0.00 N ATOM 265 CA ALA A 18 6.242 11.496 42.172 1.00 0.00 C ATOM 266 C ALA A 18 7.481 11.967 42.927 1.00 0.00 C ATOM 267 O ALA A 18 8.606 11.787 42.463 1.00 0.00 O ATOM 268 CB ALA A 18 5.626 12.674 41.414 1.00 0.00 C ATOM 0 H ALA A 18 4.368 11.421 43.115 1.00 0.00 H new ATOM 0 HA ALA A 18 6.535 10.721 41.464 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.363 13.090 40.727 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.758 12.330 40.851 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.317 13.442 42.123 1.00 0.00 H new ATOM 274 N GLU A 19 7.264 12.568 44.092 1.00 0.00 N ATOM 275 CA GLU A 19 8.372 13.062 44.903 1.00 0.00 C ATOM 276 C GLU A 19 9.281 11.908 45.320 1.00 0.00 C ATOM 277 O GLU A 19 10.505 12.027 45.284 1.00 0.00 O ATOM 278 CB GLU A 19 7.832 13.771 46.148 1.00 0.00 C ATOM 279 CG GLU A 19 8.992 14.341 46.967 1.00 0.00 C ATOM 280 CD GLU A 19 8.454 15.111 48.168 1.00 0.00 C ATOM 281 OE1 GLU A 19 7.245 15.169 48.314 1.00 0.00 O ATOM 282 OE2 GLU A 19 9.259 15.629 48.925 1.00 0.00 O1- ATOM 0 H GLU A 19 6.340 12.724 44.494 1.00 0.00 H new ATOM 0 HA GLU A 19 8.951 13.769 44.309 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.154 14.572 45.855 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.256 13.072 46.754 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.642 13.533 47.304 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.598 14.999 46.345 1.00 0.00 H new ATOM 289 N LEU A 20 8.671 10.795 45.714 1.00 0.00 N ATOM 290 CA LEU A 20 9.437 9.626 46.135 1.00 0.00 C ATOM 291 C LEU A 20 10.277 9.097 44.978 1.00 0.00 C ATOM 292 O LEU A 20 11.424 8.690 45.166 1.00 0.00 O ATOM 293 CB LEU A 20 8.488 8.527 46.620 1.00 0.00 C ATOM 294 CG LEU A 20 7.814 8.947 47.937 1.00 0.00 C ATOM 295 CD1 LEU A 20 6.712 7.938 48.276 1.00 0.00 C ATOM 296 CD2 LEU A 20 8.846 8.995 49.084 1.00 0.00 C ATOM 0 H LEU A 20 7.658 10.677 45.751 1.00 0.00 H new ATOM 0 HA LEU A 20 10.099 9.920 46.949 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.730 8.331 45.862 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.040 7.599 46.766 1.00 0.00 H new ATOM 0 HG LEU A 20 7.386 9.942 47.818 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.228 8.227 49.209 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.974 7.922 47.474 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.149 6.946 48.387 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.350 9.294 50.007 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.291 8.009 49.214 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.626 9.716 48.841 1.00 0.00 H new ATOM 308 N LYS A 21 9.701 9.106 43.781 1.00 0.00 N ATOM 309 CA LYS A 21 10.406 8.625 42.599 1.00 0.00 C ATOM 310 C LYS A 21 11.658 9.462 42.356 1.00 0.00 C ATOM 311 O LYS A 21 12.724 8.929 42.050 1.00 0.00 O ATOM 312 CB LYS A 21 9.483 8.700 41.377 1.00 0.00 C ATOM 313 CG LYS A 21 10.186 8.098 40.151 1.00 0.00 C ATOM 314 CD LYS A 21 9.307 8.254 38.901 1.00 0.00 C ATOM 315 CE LYS A 21 8.143 7.257 38.934 1.00 0.00 C ATOM 316 NZ LYS A 21 7.437 7.282 37.621 1.00 0.00 N1+ ATOM 0 H LYS A 21 8.753 9.439 43.604 1.00 0.00 H new ATOM 0 HA LYS A 21 10.702 7.589 42.762 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.557 8.161 41.577 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.212 9.737 41.179 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.144 8.593 39.994 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.397 7.043 40.326 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.920 9.272 38.846 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.907 8.092 38.005 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.514 6.253 39.141 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.452 7.513 39.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.646 6.607 37.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.071 8.239 37.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.101 7.018 36.865 1.00 0.00 H new ATOM 330 N ARG A 22 11.520 10.776 42.498 1.00 0.00 N ATOM 331 CA ARG A 22 12.646 11.680 42.291 1.00 0.00 C ATOM 332 C ARG A 22 13.769 11.366 43.276 1.00 0.00 C ATOM 333 O ARG A 22 14.942 11.333 42.904 1.00 0.00 O ATOM 334 CB ARG A 22 12.191 13.131 42.471 1.00 0.00 C ATOM 335 CG ARG A 22 13.361 14.081 42.198 1.00 0.00 C ATOM 336 CD ARG A 22 12.879 15.528 42.301 1.00 0.00 C ATOM 337 NE ARG A 22 13.987 16.448 42.066 1.00 0.00 N ATOM 338 CZ ARG A 22 13.804 17.763 42.088 1.00 0.00 C ATOM 339 NH1 ARG A 22 14.811 18.565 41.875 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 12.617 18.253 42.323 1.00 0.00 N ATOM 0 H ARG A 22 10.646 11.236 42.754 1.00 0.00 H new ATOM 0 HA ARG A 22 13.020 11.543 41.276 1.00 0.00 H new ATOM 0 HB2 ARG A 22 11.367 13.350 41.792 1.00 0.00 H new ATOM 0 HB3 ARG A 22 11.818 13.281 43.484 1.00 0.00 H new ATOM 0 HG2 ARG A 22 14.163 13.902 42.914 1.00 0.00 H new ATOM 0 HG3 ARG A 22 13.772 13.893 41.206 1.00 0.00 H new ATOM 0 HD2 ARG A 22 12.088 15.708 41.573 1.00 0.00 H new ATOM 0 HD3 ARG A 22 12.452 15.707 43.288 1.00 0.00 H new ATOM 0 HE ARG A 22 14.918 16.075 41.882 1.00 0.00 H new ATOM 0 HH11 ARG A 22 15.738 18.182 41.692 1.00 0.00 H new ATOM 0 HH12 ARG A 22 14.671 19.575 41.892 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.830 17.626 42.490 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.476 19.263 42.340 1.00 0.00 H new ATOM 354 N LEU A 23 13.402 11.139 44.533 1.00 0.00 N ATOM 355 CA LEU A 23 14.388 10.830 45.562 1.00 0.00 C ATOM 356 C LEU A 23 15.111 9.528 45.231 1.00 0.00 C ATOM 357 O LEU A 23 16.322 9.413 45.424 1.00 0.00 O ATOM 358 CB LEU A 23 13.701 10.700 46.924 1.00 0.00 C ATOM 359 CG LEU A 23 13.183 12.069 47.392 1.00 0.00 C ATOM 360 CD1 LEU A 23 12.309 11.873 48.634 1.00 0.00 C ATOM 361 CD2 LEU A 23 14.360 13.010 47.727 1.00 0.00 C ATOM 0 H LEU A 23 12.437 11.163 44.862 1.00 0.00 H new ATOM 0 HA LEU A 23 15.115 11.641 45.599 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.873 9.994 46.856 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.402 10.299 47.656 1.00 0.00 H new ATOM 0 HG LEU A 23 12.598 12.522 46.591 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.937 12.840 48.973 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.467 11.226 48.388 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.900 11.414 49.426 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.973 13.974 48.056 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.963 12.570 48.522 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.977 13.151 46.840 1.00 0.00 H new ATOM 458 N ASP A 29 20.714 14.321 36.985 1.00 0.00 N ATOM 459 CA ASP A 29 22.007 13.711 36.702 1.00 0.00 C ATOM 460 C ASP A 29 22.302 13.759 35.206 1.00 0.00 C ATOM 461 O ASP A 29 23.436 14.007 34.795 1.00 0.00 O ATOM 462 CB ASP A 29 22.016 12.256 37.177 1.00 0.00 C ATOM 463 CG ASP A 29 22.047 12.205 38.701 1.00 0.00 C ATOM 464 OD1 ASP A 29 22.299 13.236 39.304 1.00 0.00 O ATOM 465 OD2 ASP A 29 21.820 11.137 39.243 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.776 14.271 37.234 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.132 11.738 36.806 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.884 11.737 36.770 1.00 0.00 H new ATOM 470 N HIS A 30 21.275 13.521 34.397 1.00 0.00 N ATOM 471 CA HIS A 30 21.437 13.543 32.948 1.00 0.00 C ATOM 472 C HIS A 30 21.835 14.937 32.477 1.00 0.00 C ATOM 473 O HIS A 30 22.673 15.087 31.585 1.00 0.00 O ATOM 474 CB HIS A 30 20.129 13.128 32.270 1.00 0.00 C ATOM 475 CG HIS A 30 19.904 11.653 32.466 1.00 0.00 C ATOM 476 ND1 HIS A 30 19.383 11.136 33.641 1.00 0.00 N ATOM 477 CD2 HIS A 30 20.125 10.573 31.648 1.00 0.00 C ATOM 478 CE1 HIS A 30 19.308 9.799 33.499 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.747 9.405 32.302 1.00 0.00 N ATOM 0 H HIS A 30 20.329 13.312 34.717 1.00 0.00 H new ATOM 0 HA HIS A 30 22.225 12.840 32.678 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.296 13.692 32.689 1.00 0.00 H new ATOM 0 HB3 HIS A 30 20.169 13.362 31.206 1.00 0.00 H new ATOM 0 HD2 HIS A 30 20.531 10.623 30.648 1.00 0.00 H new ATOM 0 HE1 HIS A 30 18.938 9.128 34.260 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.795 8.451 31.943 1.00 0.00 H new ATOM 487 N ASP A 31 21.233 15.956 33.082 1.00 0.00 N ATOM 488 CA ASP A 31 21.534 17.336 32.719 1.00 0.00 C ATOM 489 C ASP A 31 23.001 17.652 32.986 1.00 0.00 C ATOM 490 O ASP A 31 23.651 18.346 32.205 1.00 0.00 O ATOM 491 CB ASP A 31 20.648 18.292 33.520 1.00 0.00 C ATOM 492 CG ASP A 31 19.208 18.208 33.027 1.00 0.00 C ATOM 493 OD1 ASP A 31 18.998 17.639 31.968 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.337 18.716 33.712 1.00 0.00 O1- ATOM 0 H ASP A 31 20.538 15.853 33.821 1.00 0.00 H new ATOM 0 HA ASP A 31 21.335 17.464 31.655 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.693 18.040 34.580 1.00 0.00 H new ATOM 0 HB3 ASP A 31 21.016 19.313 33.419 1.00 0.00 H new ATOM 499 N LYS A 32 23.517 17.138 34.098 1.00 0.00 N ATOM 500 CA LYS A 32 24.909 17.372 34.464 1.00 0.00 C ATOM 501 C LYS A 32 25.839 16.818 33.388 1.00 0.00 C ATOM 502 O LYS A 32 26.810 17.469 33.001 1.00 0.00 O ATOM 503 CB LYS A 32 25.212 16.703 35.809 1.00 0.00 C ATOM 504 CG LYS A 32 26.662 16.982 36.217 1.00 0.00 C ATOM 505 CD LYS A 32 26.940 16.341 37.579 1.00 0.00 C ATOM 506 CE LYS A 32 28.390 16.611 37.985 1.00 0.00 C ATOM 507 NZ LYS A 32 28.656 15.996 39.317 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.996 16.560 34.758 1.00 0.00 H new ATOM 0 HA LYS A 32 25.074 18.446 34.552 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.532 17.079 36.573 1.00 0.00 H new ATOM 0 HB3 LYS A 32 25.046 15.628 35.736 1.00 0.00 H new ATOM 0 HG2 LYS A 32 27.345 16.582 35.468 1.00 0.00 H new ATOM 0 HG3 LYS A 32 26.837 18.057 36.266 1.00 0.00 H new ATOM 0 HD2 LYS A 32 26.260 16.746 38.329 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.759 15.267 37.531 1.00 0.00 H new ATOM 0 HE2 LYS A 32 29.070 16.199 37.240 1.00 0.00 H new ATOM 0 HE3 LYS A 32 28.574 17.685 38.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 29.642 16.179 39.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 28.015 16.409 40.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 28.497 14.970 39.264 1.00 0.00 H new ATOM 521 N ARG A 33 25.533 15.618 32.909 1.00 0.00 N ATOM 522 CA ARG A 33 26.351 14.991 31.873 1.00 0.00 C ATOM 523 C ARG A 33 26.315 15.818 30.591 1.00 0.00 C ATOM 524 O ARG A 33 27.331 15.973 29.913 1.00 0.00 O ATOM 525 CB ARG A 33 25.856 13.570 31.583 1.00 0.00 C ATOM 526 CG ARG A 33 26.192 12.647 32.760 1.00 0.00 C ATOM 527 CD ARG A 33 25.673 11.239 32.467 1.00 0.00 C ATOM 528 NE ARG A 33 25.994 10.343 33.572 1.00 0.00 N ATOM 529 CZ ARG A 33 25.645 9.061 33.540 1.00 0.00 C ATOM 530 NH1 ARG A 33 25.942 8.279 34.541 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 25.003 8.585 32.508 1.00 0.00 N ATOM 0 H ARG A 33 24.734 15.063 33.216 1.00 0.00 H new ATOM 0 HA ARG A 33 27.378 14.941 32.236 1.00 0.00 H new ATOM 0 HB2 ARG A 33 24.779 13.579 31.413 1.00 0.00 H new ATOM 0 HB3 ARG A 33 26.320 13.194 30.671 1.00 0.00 H new ATOM 0 HG2 ARG A 33 27.270 12.623 32.921 1.00 0.00 H new ATOM 0 HG3 ARG A 33 25.741 13.029 33.676 1.00 0.00 H new ATOM 0 HD2 ARG A 33 24.594 11.266 32.313 1.00 0.00 H new ATOM 0 HD3 ARG A 33 26.117 10.864 31.545 1.00 0.00 H new ATOM 0 HE ARG A 33 26.495 10.706 34.383 1.00 0.00 H new ATOM 0 HH11 ARG A 33 26.442 8.651 35.348 1.00 0.00 H new ATOM 0 HH12 ARG A 33 25.674 7.295 34.516 1.00 0.00 H new ATOM 0 HH21 ARG A 33 24.769 9.197 31.726 1.00 0.00 H new ATOM 0 HH22 ARG A 33 24.735 7.601 32.483 1.00 0.00 H new ATOM 545 N GLU A 34 25.142 16.349 30.266 1.00 0.00 N ATOM 546 CA GLU A 34 24.987 17.158 29.064 1.00 0.00 C ATOM 547 C GLU A 34 25.868 18.401 29.144 1.00 0.00 C ATOM 548 O GLU A 34 26.520 18.777 28.170 1.00 0.00 O ATOM 549 CB GLU A 34 23.521 17.570 28.898 1.00 0.00 C ATOM 550 CG GLU A 34 23.350 18.372 27.605 1.00 0.00 C ATOM 551 CD GLU A 34 21.879 18.721 27.400 1.00 0.00 C ATOM 552 OE1 GLU A 34 21.080 18.340 28.238 1.00 0.00 O ATOM 553 OE2 GLU A 34 21.575 19.360 26.407 1.00 0.00 O1- ATOM 0 H GLU A 34 24.290 16.235 30.814 1.00 0.00 H new ATOM 0 HA GLU A 34 25.293 16.565 28.202 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.886 16.685 28.874 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.203 18.168 29.752 1.00 0.00 H new ATOM 0 HG2 GLU A 34 23.946 19.284 27.651 1.00 0.00 H new ATOM 0 HG3 GLU A 34 23.717 17.794 26.757 1.00 0.00 H new ATOM 560 N ALA A 35 25.886 19.028 30.315 1.00 0.00 N ATOM 561 CA ALA A 35 26.695 20.223 30.518 1.00 0.00 C ATOM 562 C ALA A 35 28.173 19.909 30.317 1.00 0.00 C ATOM 563 O ALA A 35 28.921 20.712 29.760 1.00 0.00 O ATOM 564 CB ALA A 35 26.474 20.768 31.931 1.00 0.00 C ATOM 0 H ALA A 35 25.353 18.731 31.133 1.00 0.00 H new ATOM 0 HA ALA A 35 26.392 20.973 29.788 1.00 0.00 H new ATOM 0 HB1 ALA A 35 27.082 21.661 32.076 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.422 21.020 32.063 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.761 20.012 32.662 1.00 0.00 H new ATOM 570 N GLU A 36 28.588 18.736 30.785 1.00 0.00 N ATOM 571 CA GLU A 36 29.981 18.321 30.666 1.00 0.00 C ATOM 572 C GLU A 36 30.396 18.240 29.197 1.00 0.00 C ATOM 573 O GLU A 36 31.491 18.668 28.832 1.00 0.00 O ATOM 574 CB GLU A 36 30.173 16.957 31.342 1.00 0.00 C ATOM 575 CG GLU A 36 31.643 16.521 31.259 1.00 0.00 C ATOM 576 CD GLU A 36 32.530 17.508 32.009 1.00 0.00 C ATOM 577 OE1 GLU A 36 32.010 18.218 32.855 1.00 0.00 O ATOM 578 OE2 GLU A 36 33.716 17.541 31.728 1.00 0.00 O1- ATOM 0 H GLU A 36 27.982 18.059 31.248 1.00 0.00 H new ATOM 0 HA GLU A 36 30.610 19.061 31.160 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.862 17.014 32.385 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.539 16.213 30.861 1.00 0.00 H new ATOM 0 HG2 GLU A 36 31.758 15.523 31.683 1.00 0.00 H new ATOM 0 HG3 GLU A 36 31.954 16.462 30.216 1.00 0.00 H new ATOM 585 N ARG A 37 29.525 17.686 28.359 1.00 0.00 N ATOM 586 CA ARG A 37 29.839 17.559 26.938 1.00 0.00 C ATOM 587 C ARG A 37 30.028 18.935 26.305 1.00 0.00 C ATOM 588 O ARG A 37 30.925 19.127 25.484 1.00 0.00 O ATOM 589 CB ARG A 37 28.722 16.804 26.208 1.00 0.00 C ATOM 590 CG ARG A 37 28.733 15.328 26.621 1.00 0.00 C ATOM 591 CD ARG A 37 27.806 14.531 25.700 1.00 0.00 C ATOM 592 NE ARG A 37 26.416 14.945 25.880 1.00 0.00 N ATOM 593 CZ ARG A 37 25.640 14.386 26.806 1.00 0.00 C ATOM 594 NH1 ARG A 37 24.395 14.756 26.924 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 26.126 13.468 27.597 1.00 0.00 N ATOM 0 H ARG A 37 28.611 17.323 28.631 1.00 0.00 H new ATOM 0 HA ARG A 37 30.768 16.997 26.845 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.756 17.249 26.444 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.858 16.890 25.130 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.747 14.932 26.565 1.00 0.00 H new ATOM 0 HG3 ARG A 37 28.408 15.227 27.657 1.00 0.00 H new ATOM 0 HD2 ARG A 37 28.103 14.678 24.662 1.00 0.00 H new ATOM 0 HD3 ARG A 37 27.903 13.466 25.911 1.00 0.00 H new ATOM 0 HE ARG A 37 26.032 15.678 25.283 1.00 0.00 H new ATOM 0 HH11 ARG A 37 24.016 15.474 26.307 1.00 0.00 H new ATOM 0 HH12 ARG A 37 23.801 14.327 27.634 1.00 0.00 H new ATOM 0 HH21 ARG A 37 27.100 13.179 27.505 1.00 0.00 H new ATOM 0 HH22 ARG A 37 25.532 13.040 28.307 1.00 0.00 H new ATOM 609 N LYS A 38 29.188 19.888 26.694 1.00 0.00 N ATOM 610 CA LYS A 38 29.289 21.240 26.155 1.00 0.00 C ATOM 611 C LYS A 38 30.625 21.870 26.535 1.00 0.00 C ATOM 612 O LYS A 38 31.243 22.570 25.732 1.00 0.00 O ATOM 613 CB LYS A 38 28.144 22.109 26.681 1.00 0.00 C ATOM 614 CG LYS A 38 26.826 21.656 26.048 1.00 0.00 C ATOM 615 CD LYS A 38 25.684 22.528 26.571 1.00 0.00 C ATOM 616 CE LYS A 38 24.368 22.089 25.925 1.00 0.00 C ATOM 617 NZ LYS A 38 23.254 22.933 26.441 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.438 19.753 27.372 1.00 0.00 H new ATOM 0 HA LYS A 38 29.223 21.179 25.069 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.084 22.031 27.767 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.331 23.157 26.446 1.00 0.00 H new ATOM 0 HG2 LYS A 38 26.887 21.731 24.962 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.637 20.609 26.286 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.615 22.443 27.655 1.00 0.00 H new ATOM 0 HD3 LYS A 38 25.880 23.576 26.345 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.435 22.180 24.841 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.175 21.039 26.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 22.360 22.634 26.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 23.186 22.825 27.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.438 23.930 26.209 1.00 0.00 H new ATOM 631 N ALA A 39 31.064 21.619 27.764 1.00 0.00 N ATOM 632 CA ALA A 39 32.327 22.169 28.241 1.00 0.00 C ATOM 633 C ALA A 39 33.488 21.668 27.388 1.00 0.00 C ATOM 634 O ALA A 39 34.410 22.422 27.071 1.00 0.00 O ATOM 635 CB ALA A 39 32.554 21.770 29.700 1.00 0.00 C ATOM 0 H ALA A 39 30.568 21.042 28.443 1.00 0.00 H new ATOM 0 HA ALA A 39 32.278 23.255 28.165 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.500 22.185 30.048 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.740 22.157 30.314 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.584 20.683 29.780 1.00 0.00 H new ATOM 641 N LEU A 40 33.440 20.393 27.017 1.00 0.00 N ATOM 642 CA LEU A 40 34.495 19.805 26.200 1.00 0.00 C ATOM 643 C LEU A 40 34.559 20.495 24.841 1.00 0.00 C ATOM 644 O LEU A 40 35.641 20.744 24.311 1.00 0.00 O ATOM 645 CB LEU A 40 34.233 18.309 26.001 1.00 0.00 C ATOM 646 CG LEU A 40 34.412 17.555 27.330 1.00 0.00 C ATOM 647 CD1 LEU A 40 33.929 16.113 27.152 1.00 0.00 C ATOM 648 CD2 LEU A 40 35.896 17.557 27.757 1.00 0.00 C ATOM 0 H LEU A 40 32.688 19.751 27.267 1.00 0.00 H new ATOM 0 HA LEU A 40 35.447 19.940 26.714 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.222 18.157 25.622 1.00 0.00 H new ATOM 0 HB3 LEU A 40 34.918 17.909 25.253 1.00 0.00 H new ATOM 0 HG LEU A 40 33.829 18.051 28.106 1.00 0.00 H new ATOM 0 HD11 LEU A 40 34.052 15.570 28.089 1.00 0.00 H new ATOM 0 HD12 LEU A 40 32.877 16.114 26.869 1.00 0.00 H new ATOM 0 HD13 LEU A 40 34.514 15.627 26.372 1.00 0.00 H new ATOM 0 HD21 LEU A 40 36.004 17.019 28.699 1.00 0.00 H new ATOM 0 HD22 LEU A 40 36.496 17.069 26.989 1.00 0.00 H new ATOM 0 HD23 LEU A 40 36.237 18.585 27.884 1.00 0.00 H new ATOM 660 N GLU A 41 33.392 20.803 24.284 1.00 0.00 N ATOM 661 CA GLU A 41 33.327 21.466 22.987 1.00 0.00 C ATOM 662 C GLU A 41 34.000 22.833 23.065 1.00 0.00 C ATOM 663 O GLU A 41 34.734 23.226 22.158 1.00 0.00 O ATOM 664 CB GLU A 41 31.862 21.623 22.559 1.00 0.00 C ATOM 665 CG GLU A 41 31.778 22.290 21.179 1.00 0.00 C ATOM 666 CD GLU A 41 32.446 21.410 20.129 1.00 0.00 C ATOM 667 OE1 GLU A 41 32.585 20.223 20.378 1.00 0.00 O ATOM 668 OE2 GLU A 41 32.811 21.935 19.088 1.00 0.00 O1- ATOM 0 H GLU A 41 32.485 20.606 24.707 1.00 0.00 H new ATOM 0 HA GLU A 41 33.851 20.859 22.248 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.378 20.647 22.528 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.324 22.222 23.293 1.00 0.00 H new ATOM 0 HG2 GLU A 41 30.735 22.460 20.912 1.00 0.00 H new ATOM 0 HG3 GLU A 41 32.263 23.266 21.208 1.00 0.00 H new