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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -1.28! C(o=-1.3!,f=-7.2!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -160:sc= -0.0367 (180deg=-0.485) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 13.194 -7.877 22.668 1.00 0.00 N ATOM 166 CA LEU A 12 12.186 -7.036 23.304 1.00 0.00 C ATOM 167 C LEU A 12 12.461 -6.913 24.799 1.00 0.00 C ATOM 168 O LEU A 12 12.306 -5.842 25.384 1.00 0.00 O ATOM 169 CB LEU A 12 10.791 -7.631 23.090 1.00 0.00 C ATOM 170 CG LEU A 12 10.391 -7.531 21.610 1.00 0.00 C ATOM 171 CD1 LEU A 12 9.096 -8.320 21.387 1.00 0.00 C ATOM 172 CD2 LEU A 12 10.177 -6.056 21.204 1.00 0.00 C ATOM 0 HA LEU A 12 12.230 -6.046 22.851 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.780 -8.674 23.407 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.064 -7.103 23.707 1.00 0.00 H new ATOM 0 HG LEU A 12 11.191 -7.946 20.996 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.806 -8.254 20.339 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.256 -9.365 21.654 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.304 -7.903 22.010 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.894 -6.005 20.153 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.385 -5.622 21.814 1.00 0.00 H new ATOM 0 HD23 LEU A 12 11.101 -5.498 21.359 1.00 0.00 H new ATOM 184 N GLU A 13 12.877 -8.018 25.410 1.00 0.00 N ATOM 185 CA GLU A 13 13.177 -8.021 26.839 1.00 0.00 C ATOM 186 C GLU A 13 14.345 -7.090 27.145 1.00 0.00 C ATOM 187 O GLU A 13 14.343 -6.389 28.157 1.00 0.00 O ATOM 188 CB GLU A 13 13.510 -9.440 27.314 1.00 0.00 C ATOM 189 CG GLU A 13 12.239 -10.298 27.330 1.00 0.00 C ATOM 190 CD GLU A 13 12.598 -11.754 27.609 1.00 0.00 C ATOM 191 OE1 GLU A 13 13.770 -12.081 27.520 1.00 0.00 O ATOM 192 OE2 GLU A 13 11.696 -12.520 27.905 1.00 0.00 O1- ATOM 0 H GLU A 13 13.013 -8.915 24.944 1.00 0.00 H new ATOM 0 HA GLU A 13 12.294 -7.666 27.370 1.00 0.00 H new ATOM 0 HB2 GLU A 13 14.253 -9.888 26.655 1.00 0.00 H new ATOM 0 HB3 GLU A 13 13.948 -9.405 28.311 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.552 -9.931 28.093 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.724 -10.218 26.373 1.00 0.00 H new ATOM 199 N ASP A 14 15.343 -7.091 26.268 1.00 0.00 N ATOM 200 CA ASP A 14 16.514 -6.243 26.457 1.00 0.00 C ATOM 201 C ASP A 14 16.114 -4.770 26.468 1.00 0.00 C ATOM 202 O ASP A 14 16.637 -3.980 27.254 1.00 0.00 O ATOM 203 CB ASP A 14 17.525 -6.490 25.336 1.00 0.00 C ATOM 204 CG ASP A 14 18.173 -7.858 25.512 1.00 0.00 C ATOM 205 OD1 ASP A 14 18.021 -8.433 26.577 1.00 0.00 O ATOM 206 OD2 ASP A 14 18.814 -8.313 24.578 1.00 0.00 O1- ATOM 0 H ASP A 14 15.365 -7.665 25.425 1.00 0.00 H new ATOM 0 HA ASP A 14 16.967 -6.492 27.416 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.027 -6.436 24.368 1.00 0.00 H new ATOM 0 HB3 ASP A 14 18.289 -5.712 25.346 1.00 0.00 H new ATOM 211 N LEU A 15 15.183 -4.408 25.591 1.00 0.00 N ATOM 212 CA LEU A 15 14.720 -3.027 25.509 1.00 0.00 C ATOM 213 C LEU A 15 14.050 -2.613 26.816 1.00 0.00 C ATOM 214 O LEU A 15 14.225 -1.489 27.286 1.00 0.00 O ATOM 215 CB LEU A 15 13.724 -2.874 24.356 1.00 0.00 C ATOM 216 CG LEU A 15 14.443 -3.040 23.008 1.00 0.00 C ATOM 217 CD1 LEU A 15 13.396 -3.106 21.890 1.00 0.00 C ATOM 218 CD2 LEU A 15 15.400 -1.855 22.754 1.00 0.00 C ATOM 0 H LEU A 15 14.737 -5.046 24.932 1.00 0.00 H new ATOM 0 HA LEU A 15 15.582 -2.384 25.331 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.933 -3.618 24.448 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.248 -1.895 24.404 1.00 0.00 H new ATOM 0 HG LEU A 15 15.029 -3.959 23.026 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.897 -3.224 20.929 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.734 -3.955 22.061 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.811 -2.186 21.884 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.900 -1.990 21.795 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.832 -0.925 22.739 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.145 -1.812 23.549 1.00 0.00 H new ATOM 230 N LYS A 16 13.283 -3.530 27.398 1.00 0.00 N ATOM 231 CA LYS A 16 12.589 -3.249 28.650 1.00 0.00 C ATOM 232 C LYS A 16 13.595 -2.924 29.751 1.00 0.00 C ATOM 233 O LYS A 16 13.400 -1.987 30.525 1.00 0.00 O ATOM 234 CB LYS A 16 11.744 -4.460 29.059 1.00 0.00 C ATOM 235 CG LYS A 16 10.981 -4.154 30.351 1.00 0.00 C ATOM 236 CD LYS A 16 10.111 -5.355 30.727 1.00 0.00 C ATOM 237 CE LYS A 16 9.354 -5.053 32.021 1.00 0.00 C ATOM 238 NZ LYS A 16 8.497 -6.219 32.379 1.00 0.00 N1+ ATOM 0 H LYS A 16 13.127 -4.467 27.026 1.00 0.00 H new ATOM 0 HA LYS A 16 11.937 -2.388 28.505 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.042 -4.710 28.263 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.385 -5.329 29.203 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.682 -3.933 31.156 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.359 -3.269 30.218 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.407 -5.573 29.924 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.732 -6.241 30.855 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.058 -4.845 32.827 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.740 -4.161 31.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.982 -6.014 33.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.816 -6.398 31.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.094 -7.060 32.515 1.00 0.00 H new ATOM 252 N ASP A 17 14.668 -3.704 29.816 1.00 0.00 N ATOM 253 CA ASP A 17 15.697 -3.490 30.827 1.00 0.00 C ATOM 254 C ASP A 17 16.320 -2.107 30.674 1.00 0.00 C ATOM 255 O ASP A 17 16.544 -1.405 31.660 1.00 0.00 O ATOM 256 CB ASP A 17 16.784 -4.559 30.699 1.00 0.00 C ATOM 257 CG ASP A 17 17.815 -4.388 31.809 1.00 0.00 C ATOM 258 OD1 ASP A 17 17.732 -3.401 32.521 1.00 0.00 O ATOM 259 OD2 ASP A 17 18.673 -5.248 31.932 1.00 0.00 O1- ATOM 0 H ASP A 17 14.848 -4.485 29.185 1.00 0.00 H new ATOM 0 HA ASP A 17 15.233 -3.559 31.811 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.338 -5.552 30.755 1.00 0.00 H new ATOM 0 HB3 ASP A 17 17.269 -4.482 29.726 1.00 0.00 H new ATOM 264 N ALA A 18 16.600 -1.723 29.434 1.00 0.00 N ATOM 265 CA ALA A 18 17.199 -0.421 29.164 1.00 0.00 C ATOM 266 C ALA A 18 16.281 0.703 29.634 1.00 0.00 C ATOM 267 O ALA A 18 16.742 1.704 30.181 1.00 0.00 O ATOM 268 CB ALA A 18 17.467 -0.271 27.665 1.00 0.00 C ATOM 0 H ALA A 18 16.423 -2.290 28.605 1.00 0.00 H new ATOM 0 HA ALA A 18 18.140 -0.356 29.711 1.00 0.00 H new ATOM 0 HB1 ALA A 18 17.914 0.704 27.471 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.149 -1.055 27.337 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.528 -0.355 27.117 1.00 0.00 H new ATOM 274 N GLU A 19 14.982 0.532 29.414 1.00 0.00 N ATOM 275 CA GLU A 19 14.010 1.541 29.818 1.00 0.00 C ATOM 276 C GLU A 19 14.019 1.724 31.333 1.00 0.00 C ATOM 277 O GLU A 19 13.917 2.844 31.833 1.00 0.00 O ATOM 278 CB GLU A 19 12.609 1.130 29.361 1.00 0.00 C ATOM 279 CG GLU A 19 12.515 1.239 27.838 1.00 0.00 C ATOM 280 CD GLU A 19 11.189 0.662 27.355 1.00 0.00 C ATOM 281 OE1 GLU A 19 10.525 0.012 28.145 1.00 0.00 O ATOM 282 OE2 GLU A 19 10.858 0.878 26.201 1.00 0.00 O1- ATOM 0 H GLU A 19 14.580 -0.289 28.962 1.00 0.00 H new ATOM 0 HA GLU A 19 14.283 2.486 29.349 1.00 0.00 H new ATOM 0 HB2 GLU A 19 12.397 0.108 29.677 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.860 1.770 29.829 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.599 2.282 27.534 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.344 0.704 27.375 1.00 0.00 H new ATOM 289 N LEU A 20 14.143 0.618 32.058 1.00 0.00 N ATOM 290 CA LEU A 20 14.164 0.671 33.516 1.00 0.00 C ATOM 291 C LEU A 20 15.375 1.462 34.001 1.00 0.00 C ATOM 292 O LEU A 20 15.283 2.230 34.959 1.00 0.00 O ATOM 293 CB LEU A 20 14.216 -0.747 34.093 1.00 0.00 C ATOM 294 CG LEU A 20 12.890 -1.477 33.830 1.00 0.00 C ATOM 295 CD1 LEU A 20 13.047 -2.951 34.216 1.00 0.00 C ATOM 296 CD2 LEU A 20 11.748 -0.843 34.654 1.00 0.00 C ATOM 0 H LEU A 20 14.230 -0.319 31.665 1.00 0.00 H new ATOM 0 HA LEU A 20 13.255 1.167 33.856 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.040 -1.301 33.642 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.409 -0.704 35.165 1.00 0.00 H new ATOM 0 HG LEU A 20 12.640 -1.392 32.772 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.110 -3.477 34.033 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.839 -3.401 33.618 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.304 -3.025 35.273 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.817 -1.374 34.454 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.984 -0.912 35.716 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.636 0.204 34.374 1.00 0.00 H new ATOM 308 N LYS A 21 16.508 1.269 33.335 1.00 0.00 N ATOM 309 CA LYS A 21 17.731 1.970 33.709 1.00 0.00 C ATOM 310 C LYS A 21 17.555 3.477 33.551 1.00 0.00 C ATOM 311 O LYS A 21 18.028 4.256 34.380 1.00 0.00 O ATOM 312 CB LYS A 21 18.893 1.495 32.833 1.00 0.00 C ATOM 313 CG LYS A 21 19.251 0.053 33.198 1.00 0.00 C ATOM 314 CD LYS A 21 20.410 -0.424 32.320 1.00 0.00 C ATOM 315 CE LYS A 21 20.772 -1.863 32.690 1.00 0.00 C ATOM 316 NZ LYS A 21 21.895 -2.330 31.828 1.00 0.00 N1+ ATOM 0 H LYS A 21 16.605 0.638 32.539 1.00 0.00 H new ATOM 0 HA LYS A 21 17.949 1.749 34.754 1.00 0.00 H new ATOM 0 HB2 LYS A 21 18.618 1.557 31.780 1.00 0.00 H new ATOM 0 HB3 LYS A 21 19.758 2.143 32.975 1.00 0.00 H new ATOM 0 HG2 LYS A 21 19.529 -0.009 34.250 1.00 0.00 H new ATOM 0 HG3 LYS A 21 18.385 -0.594 33.059 1.00 0.00 H new ATOM 0 HD2 LYS A 21 20.130 -0.367 31.268 1.00 0.00 H new ATOM 0 HD3 LYS A 21 21.274 0.226 32.456 1.00 0.00 H new ATOM 0 HE2 LYS A 21 21.058 -1.919 33.740 1.00 0.00 H new ATOM 0 HE3 LYS A 21 19.906 -2.512 32.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 22.142 -3.309 32.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 21.606 -2.291 30.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 22.722 -1.716 31.973 1.00 0.00 H new ATOM 330 N ARG A 22 16.870 3.881 32.486 1.00 0.00 N ATOM 331 CA ARG A 22 16.638 5.298 32.232 1.00 0.00 C ATOM 332 C ARG A 22 15.850 5.921 33.382 1.00 0.00 C ATOM 333 O ARG A 22 16.177 7.011 33.851 1.00 0.00 O ATOM 334 CB ARG A 22 15.874 5.464 30.908 1.00 0.00 C ATOM 335 CG ARG A 22 15.513 6.940 30.641 1.00 0.00 C ATOM 336 CD ARG A 22 16.776 7.800 30.523 1.00 0.00 C ATOM 337 NE ARG A 22 16.434 9.127 30.024 1.00 0.00 N ATOM 338 CZ ARG A 22 17.341 10.096 29.969 1.00 0.00 C ATOM 339 NH1 ARG A 22 17.011 11.276 29.522 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 18.565 9.867 30.363 1.00 0.00 N ATOM 0 H ARG A 22 16.469 3.253 31.790 1.00 0.00 H new ATOM 0 HA ARG A 22 17.597 5.810 32.158 1.00 0.00 H new ATOM 0 HB2 ARG A 22 16.481 5.083 30.087 1.00 0.00 H new ATOM 0 HB3 ARG A 22 14.963 4.865 30.935 1.00 0.00 H new ATOM 0 HG2 ARG A 22 14.930 7.015 29.723 1.00 0.00 H new ATOM 0 HG3 ARG A 22 14.886 7.317 31.449 1.00 0.00 H new ATOM 0 HD2 ARG A 22 17.261 7.883 31.496 1.00 0.00 H new ATOM 0 HD3 ARG A 22 17.489 7.323 29.851 1.00 0.00 H new ATOM 0 HE ARG A 22 15.481 9.314 29.712 1.00 0.00 H new ATOM 0 HH11 ARG A 22 16.055 11.456 29.214 1.00 0.00 H new ATOM 0 HH12 ARG A 22 17.709 12.019 29.480 1.00 0.00 H new ATOM 0 HH21 ARG A 22 18.824 8.944 30.713 1.00 0.00 H new ATOM 0 HH22 ARG A 22 19.262 10.611 30.321 1.00 0.00 H new ATOM 354 N LEU A 23 14.813 5.222 33.828 1.00 0.00 N ATOM 355 CA LEU A 23 13.985 5.716 34.923 1.00 0.00 C ATOM 356 C LEU A 23 14.814 5.845 36.198 1.00 0.00 C ATOM 357 O LEU A 23 14.656 6.801 36.957 1.00 0.00 O ATOM 358 CB LEU A 23 12.816 4.756 35.168 1.00 0.00 C ATOM 359 CG LEU A 23 11.834 4.803 33.988 1.00 0.00 C ATOM 360 CD1 LEU A 23 10.804 3.681 34.153 1.00 0.00 C ATOM 361 CD2 LEU A 23 11.112 6.167 33.935 1.00 0.00 C ATOM 0 H LEU A 23 14.526 4.318 33.452 1.00 0.00 H new ATOM 0 HA LEU A 23 13.597 6.698 34.650 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.191 3.741 35.298 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.301 5.026 36.090 1.00 0.00 H new ATOM 0 HG LEU A 23 12.387 4.670 33.058 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.102 3.706 33.320 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.314 2.718 34.169 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.262 3.819 35.088 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.421 6.180 33.092 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.558 6.322 34.861 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.847 6.963 33.814 1.00 0.00 H new ATOM 458 N ASP A 29 20.923 14.375 36.991 1.00 0.00 N ATOM 459 CA ASP A 29 22.176 13.752 36.579 1.00 0.00 C ATOM 460 C ASP A 29 22.332 13.816 35.063 1.00 0.00 C ATOM 461 O ASP A 29 23.427 14.052 34.552 1.00 0.00 O ATOM 462 CB ASP A 29 22.209 12.292 37.037 1.00 0.00 C ATOM 463 CG ASP A 29 22.379 12.224 38.551 1.00 0.00 C ATOM 464 OD1 ASP A 29 22.707 13.242 39.137 1.00 0.00 O ATOM 465 OD2 ASP A 29 22.179 11.154 39.101 1.00 0.00 O1- ATOM 0 HA ASP A 29 23.000 14.296 37.041 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.288 11.789 36.743 1.00 0.00 H new ATOM 0 HB3 ASP A 29 23.029 11.767 36.547 1.00 0.00 H new ATOM 470 N HIS A 30 21.231 13.603 34.351 1.00 0.00 N ATOM 471 CA HIS A 30 21.258 13.638 32.892 1.00 0.00 C ATOM 472 C HIS A 30 21.710 15.008 32.397 1.00 0.00 C ATOM 473 O HIS A 30 22.560 15.109 31.512 1.00 0.00 O ATOM 474 CB HIS A 30 19.868 13.320 32.335 1.00 0.00 C ATOM 475 CG HIS A 30 19.896 13.413 30.834 1.00 0.00 C ATOM 476 ND1 HIS A 30 20.533 12.468 30.047 1.00 0.00 N ATOM 477 CD2 HIS A 30 19.368 14.332 29.962 1.00 0.00 C ATOM 478 CE1 HIS A 30 20.375 12.836 28.762 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.672 13.967 28.655 1.00 0.00 N ATOM 0 H HIS A 30 20.316 13.406 34.755 1.00 0.00 H new ATOM 0 HA HIS A 30 21.967 12.888 32.542 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.561 12.320 32.642 1.00 0.00 H new ATOM 0 HB3 HIS A 30 19.134 14.017 32.740 1.00 0.00 H new ATOM 0 HD2 HIS A 30 18.802 15.206 30.248 1.00 0.00 H new ATOM 0 HE1 HIS A 30 20.768 12.285 27.921 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.414 14.457 27.799 1.00 0.00 H new ATOM 487 N ASP A 31 21.138 16.062 32.973 1.00 0.00 N ATOM 488 CA ASP A 31 21.493 17.421 32.581 1.00 0.00 C ATOM 489 C ASP A 31 22.970 17.690 32.852 1.00 0.00 C ATOM 490 O ASP A 31 23.649 18.340 32.057 1.00 0.00 O ATOM 491 CB ASP A 31 20.639 18.427 33.353 1.00 0.00 C ATOM 492 CG ASP A 31 19.199 18.387 32.849 1.00 0.00 C ATOM 493 OD1 ASP A 31 18.975 17.800 31.803 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.343 18.942 33.516 1.00 0.00 O1- ATOM 0 H ASP A 31 20.432 16.002 33.707 1.00 0.00 H new ATOM 0 HA ASP A 31 21.306 17.531 31.513 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.666 18.197 34.418 1.00 0.00 H new ATOM 0 HB3 ASP A 31 21.047 19.431 33.233 1.00 0.00 H new ATOM 499 N LYS A 32 23.459 17.184 33.979 1.00 0.00 N ATOM 500 CA LYS A 32 24.857 17.376 34.347 1.00 0.00 C ATOM 501 C LYS A 32 25.778 16.765 33.295 1.00 0.00 C ATOM 502 O LYS A 32 26.774 17.371 32.902 1.00 0.00 O ATOM 503 CB LYS A 32 25.133 16.730 35.706 1.00 0.00 C ATOM 504 CG LYS A 32 26.601 16.952 36.087 1.00 0.00 C ATOM 505 CD LYS A 32 26.838 16.560 37.552 1.00 0.00 C ATOM 506 CE LYS A 32 26.763 15.038 37.715 1.00 0.00 C ATOM 507 NZ LYS A 32 27.175 14.669 39.099 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.913 16.642 34.649 1.00 0.00 H new ATOM 0 HA LYS A 32 25.053 18.447 34.407 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.480 17.161 36.465 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.914 15.663 35.665 1.00 0.00 H new ATOM 0 HG2 LYS A 32 27.246 16.361 35.437 1.00 0.00 H new ATOM 0 HG3 LYS A 32 26.869 17.998 35.936 1.00 0.00 H new ATOM 0 HD2 LYS A 32 27.814 16.920 37.878 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.093 17.038 38.188 1.00 0.00 H new ATOM 0 HE2 LYS A 32 25.749 14.690 37.520 1.00 0.00 H new ATOM 0 HE3 LYS A 32 27.413 14.551 36.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 27.125 13.636 39.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 28.150 14.989 39.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 26.538 15.124 39.784 1.00 0.00 H new ATOM 521 N ARG A 33 25.437 15.562 32.845 1.00 0.00 N ATOM 522 CA ARG A 33 26.240 14.877 31.839 1.00 0.00 C ATOM 523 C ARG A 33 26.303 15.699 30.554 1.00 0.00 C ATOM 524 O ARG A 33 27.367 15.849 29.954 1.00 0.00 O ATOM 525 CB ARG A 33 25.641 13.501 31.541 1.00 0.00 C ATOM 526 CG ARG A 33 26.509 12.773 30.511 1.00 0.00 C ATOM 527 CD ARG A 33 25.995 11.343 30.331 1.00 0.00 C ATOM 528 NE ARG A 33 24.641 11.358 29.791 1.00 0.00 N ATOM 529 CZ ARG A 33 23.926 10.241 29.699 1.00 0.00 C ATOM 530 NH1 ARG A 33 22.715 10.280 29.213 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 24.436 9.106 30.093 1.00 0.00 N ATOM 0 H ARG A 33 24.616 15.044 33.158 1.00 0.00 H new ATOM 0 HA ARG A 33 27.251 14.755 32.228 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.578 12.915 32.458 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.625 13.610 31.162 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.484 13.303 29.559 1.00 0.00 H new ATOM 0 HG3 ARG A 33 27.548 12.759 30.840 1.00 0.00 H new ATOM 0 HD2 ARG A 33 26.655 10.793 29.660 1.00 0.00 H new ATOM 0 HD3 ARG A 33 26.007 10.822 31.288 1.00 0.00 H new ATOM 0 HE ARG A 33 24.235 12.240 29.479 1.00 0.00 H new ATOM 0 HH11 ARG A 33 22.318 11.167 28.904 1.00 0.00 H new ATOM 0 HH12 ARG A 33 22.166 9.423 29.142 1.00 0.00 H new ATOM 0 HH21 ARG A 33 25.383 9.076 30.471 1.00 0.00 H new ATOM 0 HH22 ARG A 33 23.888 8.249 30.023 1.00 0.00 H new ATOM 545 N GLU A 34 25.158 16.233 30.144 1.00 0.00 N ATOM 546 CA GLU A 34 25.100 17.045 28.931 1.00 0.00 C ATOM 547 C GLU A 34 25.943 18.305 29.088 1.00 0.00 C ATOM 548 O GLU A 34 26.623 18.730 28.153 1.00 0.00 O ATOM 549 CB GLU A 34 23.651 17.432 28.612 1.00 0.00 C ATOM 550 CG GLU A 34 22.878 16.203 28.119 1.00 0.00 C ATOM 551 CD GLU A 34 21.396 16.537 27.995 1.00 0.00 C ATOM 552 OE1 GLU A 34 20.994 17.563 28.520 1.00 0.00 O ATOM 553 OE2 GLU A 34 20.683 15.762 27.377 1.00 0.00 O1- ATOM 0 H GLU A 34 24.266 16.121 30.626 1.00 0.00 H new ATOM 0 HA GLU A 34 25.499 16.452 28.109 1.00 0.00 H new ATOM 0 HB2 GLU A 34 23.171 17.842 29.501 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.633 18.213 27.851 1.00 0.00 H new ATOM 0 HG2 GLU A 34 23.269 15.880 27.154 1.00 0.00 H new ATOM 0 HG3 GLU A 34 23.016 15.374 28.813 1.00 0.00 H new ATOM 560 N ALA A 35 25.896 18.900 30.276 1.00 0.00 N ATOM 561 CA ALA A 35 26.661 20.112 30.545 1.00 0.00 C ATOM 562 C ALA A 35 28.156 19.848 30.391 1.00 0.00 C ATOM 563 O ALA A 35 28.890 20.680 29.860 1.00 0.00 O ATOM 564 CB ALA A 35 26.371 20.608 31.963 1.00 0.00 C ATOM 0 H ALA A 35 25.340 18.565 31.063 1.00 0.00 H new ATOM 0 HA ALA A 35 26.363 20.875 29.826 1.00 0.00 H new ATOM 0 HB1 ALA A 35 26.946 21.514 32.156 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.308 20.825 32.062 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.653 19.839 32.682 1.00 0.00 H new ATOM 570 N GLU A 36 28.597 18.685 30.858 1.00 0.00 N ATOM 571 CA GLU A 36 30.006 18.322 30.766 1.00 0.00 C ATOM 572 C GLU A 36 30.444 18.249 29.306 1.00 0.00 C ATOM 573 O GLU A 36 31.527 18.713 28.950 1.00 0.00 O ATOM 574 CB GLU A 36 30.241 16.969 31.445 1.00 0.00 C ATOM 575 CG GLU A 36 31.730 16.618 31.405 1.00 0.00 C ATOM 576 CD GLU A 36 31.975 15.306 32.143 1.00 0.00 C ATOM 577 OE1 GLU A 36 31.015 14.738 32.637 1.00 0.00 O ATOM 578 OE2 GLU A 36 33.120 14.887 32.201 1.00 0.00 O1- ATOM 0 H GLU A 36 28.004 17.983 31.301 1.00 0.00 H new ATOM 0 HA GLU A 36 30.596 19.087 31.271 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.895 17.006 32.478 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.662 16.194 30.942 1.00 0.00 H new ATOM 0 HG2 GLU A 36 32.064 16.531 30.371 1.00 0.00 H new ATOM 0 HG3 GLU A 36 32.313 17.417 31.863 1.00 0.00 H new ATOM 585 N ARG A 37 29.595 17.665 28.468 1.00 0.00 N ATOM 586 CA ARG A 37 29.904 17.537 27.048 1.00 0.00 C ATOM 587 C ARG A 37 30.038 18.915 26.408 1.00 0.00 C ATOM 588 O ARG A 37 30.908 19.137 25.566 1.00 0.00 O ATOM 589 CB ARG A 37 28.793 16.751 26.339 1.00 0.00 C ATOM 590 CG ARG A 37 28.765 15.292 26.824 1.00 0.00 C ATOM 591 CD ARG A 37 29.837 14.461 26.105 1.00 0.00 C ATOM 592 NE ARG A 37 29.726 13.059 26.494 1.00 0.00 N ATOM 593 CZ ARG A 37 30.544 12.140 25.991 1.00 0.00 C ATOM 594 NH1 ARG A 37 30.426 10.892 26.354 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 31.465 12.485 25.132 1.00 0.00 N ATOM 0 H ARG A 37 28.694 17.275 28.744 1.00 0.00 H new ATOM 0 HA ARG A 37 30.849 17.003 26.946 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.829 17.222 26.530 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.953 16.778 25.261 1.00 0.00 H new ATOM 0 HG2 ARG A 37 28.933 15.258 27.900 1.00 0.00 H new ATOM 0 HG3 ARG A 37 27.780 14.861 26.641 1.00 0.00 H new ATOM 0 HD2 ARG A 37 29.720 14.558 25.026 1.00 0.00 H new ATOM 0 HD3 ARG A 37 30.829 14.838 26.354 1.00 0.00 H new ATOM 0 HE ARG A 37 29.009 12.780 27.163 1.00 0.00 H new ATOM 0 HH11 ARG A 37 29.706 10.622 27.024 1.00 0.00 H new ATOM 0 HH12 ARG A 37 31.054 10.187 25.968 1.00 0.00 H new ATOM 0 HH21 ARG A 37 31.557 13.460 24.847 1.00 0.00 H new ATOM 0 HH22 ARG A 37 32.093 11.779 24.746 1.00 0.00 H new ATOM 609 N LYS A 38 29.170 19.837 26.812 1.00 0.00 N ATOM 610 CA LYS A 38 29.199 21.190 26.270 1.00 0.00 C ATOM 611 C LYS A 38 30.538 21.856 26.573 1.00 0.00 C ATOM 612 O LYS A 38 31.128 22.506 25.710 1.00 0.00 O ATOM 613 CB LYS A 38 28.058 22.016 26.874 1.00 0.00 C ATOM 614 CG LYS A 38 28.060 23.426 26.275 1.00 0.00 C ATOM 615 CD LYS A 38 26.886 24.223 26.846 1.00 0.00 C ATOM 616 CE LYS A 38 26.870 25.623 26.229 1.00 0.00 C ATOM 617 NZ LYS A 38 28.111 26.351 26.618 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.443 19.673 27.508 1.00 0.00 H new ATOM 0 HA LYS A 38 29.072 21.137 25.189 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.102 21.530 26.678 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.171 22.071 27.957 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.000 23.928 26.503 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.983 23.372 25.189 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.948 23.710 26.634 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.974 24.293 27.930 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.802 25.553 25.143 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.992 26.172 26.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 27.964 27.374 26.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 28.338 26.144 27.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.898 26.044 26.012 1.00 0.00 H new ATOM 631 N ALA A 39 31.011 21.693 27.804 1.00 0.00 N ATOM 632 CA ALA A 39 32.280 22.288 28.209 1.00 0.00 C ATOM 633 C ALA A 39 33.427 21.739 27.364 1.00 0.00 C ATOM 634 O ALA A 39 34.325 22.481 26.967 1.00 0.00 O ATOM 635 CB ALA A 39 32.546 21.993 29.687 1.00 0.00 C ATOM 0 H ALA A 39 30.540 21.158 28.534 1.00 0.00 H new ATOM 0 HA ALA A 39 32.218 23.366 28.058 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.495 22.440 29.982 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.743 22.413 30.292 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.590 20.915 29.841 1.00 0.00 H new ATOM 641 N LEU A 40 33.390 20.439 27.094 1.00 0.00 N ATOM 642 CA LEU A 40 34.433 19.806 26.294 1.00 0.00 C ATOM 643 C LEU A 40 34.446 20.384 24.882 1.00 0.00 C ATOM 644 O LEU A 40 35.508 20.602 24.300 1.00 0.00 O ATOM 645 CB LEU A 40 34.202 18.294 26.226 1.00 0.00 C ATOM 646 CG LEU A 40 34.440 17.658 27.605 1.00 0.00 C ATOM 647 CD1 LEU A 40 33.997 16.191 27.563 1.00 0.00 C ATOM 648 CD2 LEU A 40 35.933 17.740 27.991 1.00 0.00 C ATOM 0 H LEU A 40 32.656 19.807 27.414 1.00 0.00 H new ATOM 0 HA LEU A 40 35.395 20.002 26.767 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.184 18.089 25.894 1.00 0.00 H new ATOM 0 HB3 LEU A 40 34.873 17.849 25.491 1.00 0.00 H new ATOM 0 HG LEU A 40 33.861 18.201 28.352 1.00 0.00 H new ATOM 0 HD11 LEU A 40 34.163 15.733 28.538 1.00 0.00 H new ATOM 0 HD12 LEU A 40 32.937 16.138 27.313 1.00 0.00 H new ATOM 0 HD13 LEU A 40 34.575 15.658 26.808 1.00 0.00 H new ATOM 0 HD21 LEU A 40 36.081 17.285 28.970 1.00 0.00 H new ATOM 0 HD22 LEU A 40 36.530 17.209 27.250 1.00 0.00 H new ATOM 0 HD23 LEU A 40 36.243 18.784 28.026 1.00 0.00 H new ATOM 660 N GLU A 41 33.258 20.629 24.338 1.00 0.00 N ATOM 661 CA GLU A 41 33.145 21.182 22.992 1.00 0.00 C ATOM 662 C GLU A 41 33.783 22.565 22.926 1.00 0.00 C ATOM 663 O GLU A 41 34.442 22.908 21.943 1.00 0.00 O ATOM 664 CB GLU A 41 31.672 21.277 22.589 1.00 0.00 C ATOM 665 CG GLU A 41 31.110 19.871 22.369 1.00 0.00 C ATOM 666 CD GLU A 41 29.605 19.942 22.138 1.00 0.00 C ATOM 667 OE1 GLU A 41 29.036 20.994 22.381 1.00 0.00 O ATOM 668 OE2 GLU A 41 29.041 18.942 21.722 1.00 0.00 O1- ATOM 0 H GLU A 41 32.367 20.455 24.803 1.00 0.00 H new ATOM 0 HA GLU A 41 33.668 20.520 22.302 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.104 21.789 23.366 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.571 21.867 21.678 1.00 0.00 H new ATOM 0 HG2 GLU A 41 31.596 19.406 21.512 1.00 0.00 H new ATOM 0 HG3 GLU A 41 31.324 19.245 23.235 1.00 0.00 H new