USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 329 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 12 THR OG1 : rot 180:sc= 0.191 USER MOD Single : A 16 HIS : no HD1:sc= -0.287 X(o=-0.29,f=-0.023) USER MOD Single : A 18 LYS NZ :NH3+ -162:sc= 1.28 (180deg=1.16) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 168:sc= 1.16 (180deg=1.05) USER MOD Single : A 34 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00295) USER MOD Single : A 36 TYR OH : rot 30:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -2.86! C(o=-2.9!,f=-2.9!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.147 X(o=-0.15,f=-0.29) USER MOD Single : A 50 GLN : amide:sc=-0.00896 X(o=-0.009,f=-0.009) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 29.288 42.360 36.404 1.00 0.00 N ATOM 185 CA THR A 12 27.884 42.726 36.657 1.00 0.00 C ATOM 186 C THR A 12 26.963 41.604 36.155 1.00 0.00 C ATOM 187 O THR A 12 27.390 40.768 35.348 1.00 0.00 O ATOM 188 CB THR A 12 27.532 44.093 36.033 1.00 0.00 C ATOM 189 OG1 THR A 12 27.196 43.944 34.673 1.00 0.00 O ATOM 190 CG2 THR A 12 28.668 45.115 36.106 1.00 0.00 C ATOM 0 HA THR A 12 27.735 42.837 37.731 1.00 0.00 H new ATOM 0 HB THR A 12 26.693 44.464 36.621 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.974 44.820 34.293 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.346 46.050 35.648 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.931 45.293 37.149 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.538 44.731 35.573 1.00 0.00 H new ATOM 198 N ASP A 13 25.708 41.539 36.602 1.00 0.00 N ATOM 199 CA ASP A 13 24.736 40.546 36.109 1.00 0.00 C ATOM 200 C ASP A 13 24.459 40.756 34.608 1.00 0.00 C ATOM 201 O ASP A 13 24.314 39.799 33.845 1.00 0.00 O ATOM 202 CB ASP A 13 23.414 40.625 36.902 1.00 0.00 C ATOM 203 CG ASP A 13 23.536 40.488 38.423 1.00 0.00 C ATOM 204 OD1 ASP A 13 24.479 39.841 38.935 1.00 0.00 O ATOM 205 OD2 ASP A 13 22.628 41.008 39.120 1.00 0.00 O1- ATOM 0 H ASP A 13 25.332 42.167 37.312 1.00 0.00 H new ATOM 0 HA ASP A 13 25.169 39.556 36.254 1.00 0.00 H new ATOM 0 HB2 ASP A 13 22.936 41.579 36.680 1.00 0.00 H new ATOM 0 HB3 ASP A 13 22.748 39.843 36.539 1.00 0.00 H new ATOM 210 N ALA A 14 24.411 42.021 34.175 1.00 0.00 N ATOM 211 CA ALA A 14 24.256 42.416 32.776 1.00 0.00 C ATOM 212 C ALA A 14 25.479 42.073 31.898 1.00 0.00 C ATOM 213 O ALA A 14 25.328 41.809 30.706 1.00 0.00 O ATOM 214 CB ALA A 14 23.973 43.920 32.751 1.00 0.00 C ATOM 0 H ALA A 14 24.481 42.818 34.808 1.00 0.00 H new ATOM 0 HA ALA A 14 23.431 41.849 32.346 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.851 44.250 31.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 23.060 44.128 33.309 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.806 44.455 33.207 1.00 0.00 H new ATOM 220 N GLU A 15 26.690 42.044 32.461 1.00 0.00 N ATOM 221 CA GLU A 15 27.934 41.772 31.727 1.00 0.00 C ATOM 222 C GLU A 15 28.155 40.263 31.553 1.00 0.00 C ATOM 223 O GLU A 15 28.725 39.815 30.555 1.00 0.00 O ATOM 224 CB GLU A 15 29.113 42.442 32.457 1.00 0.00 C ATOM 225 CG GLU A 15 30.390 42.585 31.611 1.00 0.00 C ATOM 226 CD GLU A 15 30.390 43.896 30.808 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.412 44.622 30.821 1.00 0.00 O ATOM 228 OE2 GLU A 15 29.351 44.241 30.202 1.00 0.00 O1- ATOM 0 H GLU A 15 26.839 42.211 33.456 1.00 0.00 H new ATOM 0 HA GLU A 15 27.860 42.195 30.725 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.801 43.432 32.792 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.347 41.863 33.350 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.264 42.556 32.262 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.472 41.739 30.929 1.00 0.00 H new ATOM 235 N HIS A 16 27.630 39.449 32.483 1.00 0.00 N ATOM 236 CA HIS A 16 27.688 37.982 32.404 1.00 0.00 C ATOM 237 C HIS A 16 27.095 37.466 31.085 1.00 0.00 C ATOM 238 O HIS A 16 27.693 36.616 30.419 1.00 0.00 O ATOM 239 CB HIS A 16 27.025 37.334 33.644 1.00 0.00 C ATOM 240 CG HIS A 16 25.959 36.301 33.343 1.00 0.00 C ATOM 241 ND1 HIS A 16 24.587 36.557 33.323 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.177 35.037 32.870 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.013 35.445 32.842 1.00 0.00 C ATOM 244 NE2 HIS A 16 24.938 34.515 32.561 1.00 0.00 N ATOM 0 H HIS A 16 27.151 39.793 33.315 1.00 0.00 H new ATOM 0 HA HIS A 16 28.736 37.683 32.409 1.00 0.00 H new ATOM 0 HB2 HIS A 16 27.802 36.865 34.247 1.00 0.00 H new ATOM 0 HB3 HIS A 16 26.582 38.123 34.252 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.132 34.544 32.760 1.00 0.00 H new ATOM 0 HE1 HIS A 16 22.950 35.316 32.700 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.757 33.584 32.185 1.00 0.00 H new ATOM 252 N ALA A 17 25.988 38.080 30.662 1.00 0.00 N ATOM 253 CA ALA A 17 25.285 37.832 29.408 1.00 0.00 C ATOM 254 C ALA A 17 26.126 38.054 28.132 1.00 0.00 C ATOM 255 O ALA A 17 25.673 37.703 27.044 1.00 0.00 O ATOM 256 CB ALA A 17 24.049 38.732 29.408 1.00 0.00 C ATOM 0 H ALA A 17 25.535 38.804 31.219 1.00 0.00 H new ATOM 0 HA ALA A 17 25.029 36.773 29.369 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.489 38.581 28.485 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.418 38.483 30.261 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.358 39.775 29.478 1.00 0.00 H new ATOM 262 N LYS A 18 27.341 38.619 28.235 1.00 0.00 N ATOM 263 CA LYS A 18 28.318 38.719 27.144 1.00 0.00 C ATOM 264 C LYS A 18 29.331 37.572 27.170 1.00 0.00 C ATOM 265 O LYS A 18 29.633 36.976 26.142 1.00 0.00 O ATOM 266 CB LYS A 18 29.033 40.051 27.237 1.00 0.00 C ATOM 267 CG LYS A 18 28.043 41.214 27.118 1.00 0.00 C ATOM 268 CD LYS A 18 28.853 42.472 27.318 1.00 0.00 C ATOM 269 CE LYS A 18 27.985 43.716 27.099 1.00 0.00 C ATOM 270 NZ LYS A 18 28.620 44.945 27.631 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.677 39.030 29.106 1.00 0.00 H new ATOM 0 HA LYS A 18 27.779 38.648 26.199 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.565 40.117 28.186 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.781 40.123 26.447 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.557 41.214 26.143 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.255 41.134 27.867 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.270 42.486 28.325 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.694 42.483 26.625 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.794 43.840 26.033 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.018 43.571 27.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.900 45.687 27.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.052 44.741 28.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.354 45.271 26.970 1.00 0.00 H new ATOM 284 N PHE A 19 29.863 37.232 28.347 1.00 0.00 N ATOM 285 CA PHE A 19 30.862 36.156 28.512 1.00 0.00 C ATOM 286 C PHE A 19 30.326 34.823 28.002 1.00 0.00 C ATOM 287 O PHE A 19 31.034 34.078 27.324 1.00 0.00 O ATOM 288 CB PHE A 19 31.351 36.112 29.980 1.00 0.00 C ATOM 289 CG PHE A 19 30.966 34.904 30.831 1.00 0.00 C ATOM 290 CD1 PHE A 19 31.377 33.603 30.487 1.00 0.00 C ATOM 291 CD2 PHE A 19 30.214 35.077 32.008 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.946 32.498 31.236 1.00 0.00 C ATOM 293 CE2 PHE A 19 29.839 33.975 32.793 1.00 0.00 C ATOM 294 CZ PHE A 19 30.179 32.676 32.390 1.00 0.00 C ATOM 0 H PHE A 19 29.616 37.694 29.222 1.00 0.00 H new ATOM 0 HA PHE A 19 31.735 36.370 27.896 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.439 36.180 29.971 1.00 0.00 H new ATOM 0 HB3 PHE A 19 30.980 37.005 30.482 1.00 0.00 H new ATOM 0 HD1 PHE A 19 32.030 33.454 29.639 1.00 0.00 H new ATOM 0 HD2 PHE A 19 29.921 36.071 32.312 1.00 0.00 H new ATOM 0 HE1 PHE A 19 31.210 31.500 30.918 1.00 0.00 H new ATOM 0 HE2 PHE A 19 29.288 34.128 33.709 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.852 31.823 32.965 1.00 0.00 H new ATOM 304 N VAL A 20 29.051 34.573 28.287 1.00 0.00 N ATOM 305 CA VAL A 20 28.348 33.325 27.942 1.00 0.00 C ATOM 306 C VAL A 20 28.154 33.125 26.428 1.00 0.00 C ATOM 307 O VAL A 20 27.933 32.004 25.967 1.00 0.00 O ATOM 308 CB VAL A 20 27.040 33.263 28.745 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.999 34.260 28.241 1.00 0.00 C ATOM 310 CG2 VAL A 20 26.432 31.858 28.777 1.00 0.00 C ATOM 0 H VAL A 20 28.458 35.243 28.776 1.00 0.00 H new ATOM 0 HA VAL A 20 28.974 32.479 28.225 1.00 0.00 H new ATOM 0 HB VAL A 20 27.318 33.537 29.763 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.094 34.176 28.842 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.395 35.272 28.322 1.00 0.00 H new ATOM 0 HG13 VAL A 20 25.764 34.045 27.199 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.510 31.874 29.358 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.215 31.532 27.760 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.138 31.166 29.236 1.00 0.00 H new ATOM 320 N GLU A 21 28.315 34.195 25.644 1.00 0.00 N ATOM 321 CA GLU A 21 28.262 34.172 24.178 1.00 0.00 C ATOM 322 C GLU A 21 29.590 33.747 23.572 1.00 0.00 C ATOM 323 O GLU A 21 29.611 32.844 22.742 1.00 0.00 O ATOM 324 CB GLU A 21 27.900 35.556 23.608 1.00 0.00 C ATOM 325 CG GLU A 21 26.746 36.248 24.324 1.00 0.00 C ATOM 326 CD GLU A 21 25.401 35.548 24.075 1.00 0.00 C ATOM 327 OE1 GLU A 21 24.897 35.600 22.929 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.832 34.896 24.980 1.00 0.00 O1- ATOM 0 H GLU A 21 28.491 35.126 26.021 1.00 0.00 H new ATOM 0 HA GLU A 21 27.492 33.447 23.915 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.780 36.198 23.658 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.645 35.446 22.554 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.948 36.272 25.395 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.682 37.283 23.989 1.00 0.00 H new ATOM 335 N GLY A 22 30.712 34.312 24.037 1.00 0.00 N ATOM 336 CA GLY A 22 32.043 33.931 23.565 1.00 0.00 C ATOM 337 C GLY A 22 32.343 32.437 23.735 1.00 0.00 C ATOM 338 O GLY A 22 33.187 31.911 23.013 1.00 0.00 O ATOM 0 H GLY A 22 30.719 35.043 24.748 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.137 34.196 22.512 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.792 34.509 24.107 1.00 0.00 H new ATOM 342 N LEU A 23 31.618 31.727 24.606 1.00 0.00 N ATOM 343 CA LEU A 23 31.730 30.264 24.732 1.00 0.00 C ATOM 344 C LEU A 23 31.323 29.543 23.428 1.00 0.00 C ATOM 345 O LEU A 23 31.926 28.543 23.033 1.00 0.00 O ATOM 346 CB LEU A 23 30.905 29.747 25.932 1.00 0.00 C ATOM 347 CG LEU A 23 30.863 30.624 27.191 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.121 29.926 28.325 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.262 30.949 27.681 1.00 0.00 C ATOM 0 H LEU A 23 30.939 32.145 25.242 1.00 0.00 H new ATOM 0 HA LEU A 23 32.779 30.033 24.916 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.880 29.593 25.595 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.298 28.770 26.215 1.00 0.00 H new ATOM 0 HG LEU A 23 30.343 31.541 26.914 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.108 30.572 29.203 1.00 0.00 H new ATOM 0 HD12 LEU A 23 29.098 29.715 28.015 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.626 28.992 28.569 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.199 31.571 28.574 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.788 30.025 27.919 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.805 31.485 26.902 1.00 0.00 H new ATOM 361 N ALA A 24 30.326 30.085 22.722 1.00 0.00 N ATOM 362 CA ALA A 24 29.856 29.612 21.422 1.00 0.00 C ATOM 363 C ALA A 24 30.760 30.045 20.245 1.00 0.00 C ATOM 364 O ALA A 24 30.818 29.346 19.226 1.00 0.00 O ATOM 365 CB ALA A 24 28.424 30.136 21.243 1.00 0.00 C ATOM 0 H ALA A 24 29.806 30.897 23.056 1.00 0.00 H new ATOM 0 HA ALA A 24 29.886 28.523 21.408 1.00 0.00 H new ATOM 0 HB1 ALA A 24 28.033 29.805 20.281 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.793 29.750 22.044 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.428 31.225 21.277 1.00 0.00 H new ATOM 371 N LEU A 25 31.456 31.184 20.364 1.00 0.00 N ATOM 372 CA LEU A 25 32.287 31.790 19.300 1.00 0.00 C ATOM 373 C LEU A 25 33.719 31.247 19.300 1.00 0.00 C ATOM 374 O LEU A 25 34.251 30.830 18.274 1.00 0.00 O ATOM 375 CB LEU A 25 32.341 33.331 19.451 1.00 0.00 C ATOM 376 CG LEU A 25 31.000 34.005 19.755 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.158 35.516 19.920 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.961 33.724 18.674 1.00 0.00 C ATOM 0 H LEU A 25 31.460 31.729 21.226 1.00 0.00 H new ATOM 0 HA LEU A 25 31.814 31.523 18.355 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.042 33.577 20.249 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.743 33.756 18.531 1.00 0.00 H new ATOM 0 HG LEU A 25 30.650 33.577 20.694 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.187 35.962 20.135 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.842 35.723 20.743 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.558 35.943 19.000 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.026 34.221 18.930 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.321 34.100 17.716 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.793 32.650 18.602 1.00 0.00 H new ATOM 390 N PHE A 26 34.351 31.280 20.469 1.00 0.00 N ATOM 391 CA PHE A 26 35.764 30.937 20.651 1.00 0.00 C ATOM 392 C PHE A 26 36.010 29.519 21.178 1.00 0.00 C ATOM 393 O PHE A 26 37.145 29.049 21.114 1.00 0.00 O ATOM 394 CB PHE A 26 36.403 31.940 21.611 1.00 0.00 C ATOM 395 CG PHE A 26 35.977 33.382 21.425 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.337 34.032 22.491 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.218 34.064 20.217 1.00 0.00 C ATOM 398 CE1 PHE A 26 34.936 35.372 22.366 1.00 0.00 C ATOM 399 CE2 PHE A 26 35.851 35.416 20.102 1.00 0.00 C ATOM 400 CZ PHE A 26 35.198 36.057 21.171 1.00 0.00 C ATOM 0 H PHE A 26 33.889 31.551 21.337 1.00 0.00 H new ATOM 0 HA PHE A 26 36.215 30.978 19.660 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.169 31.639 22.632 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.486 31.882 21.502 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.152 33.499 23.412 1.00 0.00 H new ATOM 0 HD2 PHE A 26 36.681 33.553 19.386 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.431 35.869 23.181 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.070 35.961 19.196 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.895 37.089 21.070 1.00 0.00 H new ATOM 410 N HIS A 27 34.972 28.873 21.724 1.00 0.00 N ATOM 411 CA HIS A 27 34.987 27.477 22.215 1.00 0.00 C ATOM 412 C HIS A 27 36.107 27.189 23.234 1.00 0.00 C ATOM 413 O HIS A 27 37.157 26.633 22.897 1.00 0.00 O ATOM 414 CB HIS A 27 34.987 26.510 21.015 1.00 0.00 C ATOM 415 CG HIS A 27 34.784 25.053 21.380 1.00 0.00 C ATOM 416 ND1 HIS A 27 33.574 24.486 21.798 1.00 0.00 N ATOM 417 CD2 HIS A 27 35.734 24.077 21.319 1.00 0.00 C ATOM 418 CE1 HIS A 27 33.827 23.168 21.957 1.00 0.00 C ATOM 419 NE2 HIS A 27 35.113 22.899 21.693 1.00 0.00 N ATOM 0 H HIS A 27 34.062 29.319 21.843 1.00 0.00 H new ATOM 0 HA HIS A 27 34.074 27.313 22.787 1.00 0.00 H new ATOM 0 HB2 HIS A 27 34.201 26.811 20.323 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.934 26.610 20.485 1.00 0.00 H new ATOM 0 HD2 HIS A 27 36.769 24.200 21.034 1.00 0.00 H new ATOM 0 HE1 HIS A 27 33.094 22.433 22.256 1.00 0.00 H new ATOM 0 HE2 HIS A 27 35.557 21.983 21.757 1.00 0.00 H new ATOM 427 N LYS A 28 35.876 27.601 24.487 1.00 0.00 N ATOM 428 CA LYS A 28 36.765 27.439 25.652 1.00 0.00 C ATOM 429 C LYS A 28 38.125 28.094 25.391 1.00 0.00 C ATOM 430 O LYS A 28 39.132 27.438 25.121 1.00 0.00 O ATOM 431 CB LYS A 28 36.804 25.955 26.085 1.00 0.00 C ATOM 432 CG LYS A 28 37.180 25.718 27.558 1.00 0.00 C ATOM 433 CD LYS A 28 38.609 26.153 27.909 1.00 0.00 C ATOM 434 CE LYS A 28 38.987 25.773 29.340 1.00 0.00 C ATOM 435 NZ LYS A 28 40.328 26.304 29.676 1.00 0.00 N1+ ATOM 0 H LYS A 28 35.013 28.086 24.733 1.00 0.00 H new ATOM 0 HA LYS A 28 36.371 27.975 26.516 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.826 25.512 25.899 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.518 25.426 25.454 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.479 26.259 28.194 1.00 0.00 H new ATOM 0 HG3 LYS A 28 37.066 24.658 27.787 1.00 0.00 H new ATOM 0 HD2 LYS A 28 39.310 25.691 27.214 1.00 0.00 H new ATOM 0 HD3 LYS A 28 38.701 27.232 27.784 1.00 0.00 H new ATOM 0 HE2 LYS A 28 38.247 26.168 30.036 1.00 0.00 H new ATOM 0 HE3 LYS A 28 38.980 24.689 29.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 40.572 26.038 30.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 41.033 25.907 29.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 40.322 27.340 29.591 1.00 0.00 H new ATOM 449 N ASP A 29 38.123 29.423 25.416 1.00 0.00 N ATOM 450 CA ASP A 29 39.272 30.252 25.066 1.00 0.00 C ATOM 451 C ASP A 29 39.109 31.662 25.660 1.00 0.00 C ATOM 452 O ASP A 29 38.596 32.601 25.039 1.00 0.00 O ATOM 453 CB ASP A 29 39.418 30.284 23.541 1.00 0.00 C ATOM 454 CG ASP A 29 40.751 30.847 23.054 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.034 30.667 21.846 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.543 31.409 23.846 1.00 0.00 O1- ATOM 0 H ASP A 29 37.303 29.967 25.686 1.00 0.00 H new ATOM 0 HA ASP A 29 40.184 29.830 25.488 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.300 29.272 23.154 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.609 30.882 23.122 1.00 0.00 H new ATOM 461 N TRP A 30 39.487 31.820 26.925 1.00 0.00 N ATOM 462 CA TRP A 30 39.278 33.052 27.669 1.00 0.00 C ATOM 463 C TRP A 30 40.125 34.200 27.092 1.00 0.00 C ATOM 464 O TRP A 30 39.683 35.353 27.076 1.00 0.00 O ATOM 465 CB TRP A 30 39.612 32.818 29.143 1.00 0.00 C ATOM 466 CG TRP A 30 39.308 31.476 29.724 1.00 0.00 C ATOM 467 CD1 TRP A 30 40.116 30.790 30.562 1.00 0.00 C ATOM 468 CD2 TRP A 30 38.113 30.659 29.571 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.488 29.625 30.961 1.00 0.00 N ATOM 470 CE2 TRP A 30 38.237 29.508 30.399 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.943 30.773 28.795 1.00 0.00 C ATOM 472 CZ2 TRP A 30 37.213 28.555 30.501 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.912 29.821 28.876 1.00 0.00 C ATOM 474 CH2 TRP A 30 36.042 28.717 29.736 1.00 0.00 C ATOM 0 H TRP A 30 39.951 31.089 27.464 1.00 0.00 H new ATOM 0 HA TRP A 30 38.231 33.343 27.580 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.677 33.008 29.279 1.00 0.00 H new ATOM 0 HB3 TRP A 30 39.078 33.565 29.730 1.00 0.00 H new ATOM 0 HD1 TRP A 30 41.102 31.104 30.873 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.900 28.938 31.593 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.836 31.611 28.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.322 27.706 31.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 35.020 29.938 28.278 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.244 27.993 29.810 1.00 0.00 H new ATOM 485 N LYS A 31 41.292 33.862 26.510 1.00 0.00 N ATOM 486 CA LYS A 31 42.191 34.757 25.747 1.00 0.00 C ATOM 487 C LYS A 31 41.582 35.271 24.426 1.00 0.00 C ATOM 488 O LYS A 31 42.224 36.033 23.701 1.00 0.00 O ATOM 489 CB LYS A 31 43.574 34.110 25.533 1.00 0.00 C ATOM 490 CG LYS A 31 44.494 34.159 26.772 1.00 0.00 C ATOM 491 CD LYS A 31 44.161 33.099 27.833 1.00 0.00 C ATOM 492 CE LYS A 31 45.018 33.195 29.108 1.00 0.00 C ATOM 493 NZ LYS A 31 46.459 32.981 28.838 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.654 32.910 26.560 1.00 0.00 H new ATOM 0 HA LYS A 31 42.326 35.646 26.364 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.434 33.070 25.239 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.073 34.612 24.704 1.00 0.00 H new ATOM 0 HG2 LYS A 31 45.527 34.027 26.451 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.425 35.148 27.225 1.00 0.00 H new ATOM 0 HD2 LYS A 31 43.110 33.192 28.107 1.00 0.00 H new ATOM 0 HD3 LYS A 31 44.290 32.109 27.395 1.00 0.00 H new ATOM 0 HE2 LYS A 31 44.878 34.175 29.563 1.00 0.00 H new ATOM 0 HE3 LYS A 31 44.673 32.456 29.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.994 33.055 29.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 46.599 32.035 28.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 46.798 33.702 28.169 1.00 0.00 H new ATOM 507 N LYS A 32 40.297 34.978 24.172 1.00 0.00 N ATOM 508 CA LYS A 32 39.468 35.598 23.123 1.00 0.00 C ATOM 509 C LYS A 32 38.277 36.328 23.724 1.00 0.00 C ATOM 510 O LYS A 32 37.985 37.436 23.306 1.00 0.00 O ATOM 511 CB LYS A 32 39.005 34.529 22.134 1.00 0.00 C ATOM 512 CG LYS A 32 40.131 33.865 21.331 1.00 0.00 C ATOM 513 CD LYS A 32 40.802 34.815 20.334 1.00 0.00 C ATOM 514 CE LYS A 32 39.904 35.142 19.135 1.00 0.00 C ATOM 515 NZ LYS A 32 40.469 36.267 18.363 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.787 34.278 24.710 1.00 0.00 H new ATOM 0 HA LYS A 32 40.071 36.335 22.593 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.464 33.757 22.682 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.298 34.980 21.437 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.883 33.482 22.021 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.727 33.008 20.791 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.072 35.740 20.844 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.729 34.366 19.977 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.807 34.265 18.495 1.00 0.00 H new ATOM 0 HE3 LYS A 32 38.902 35.396 19.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.972 36.348 17.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.353 37.150 18.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.481 36.097 18.192 1.00 0.00 H new ATOM 529 N ILE A 33 37.644 35.792 24.770 1.00 0.00 N ATOM 530 CA ILE A 33 36.472 36.413 25.431 1.00 0.00 C ATOM 531 C ILE A 33 36.727 37.867 25.842 1.00 0.00 C ATOM 532 O ILE A 33 35.834 38.705 25.705 1.00 0.00 O ATOM 533 CB ILE A 33 36.016 35.551 26.625 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.506 34.187 26.125 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.930 36.273 27.434 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.924 33.289 27.222 1.00 0.00 C ATOM 0 H ILE A 33 37.925 34.907 25.193 1.00 0.00 H new ATOM 0 HA ILE A 33 35.663 36.449 24.701 1.00 0.00 H new ATOM 0 HB ILE A 33 36.870 35.386 27.282 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.742 34.354 25.366 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.328 33.661 25.640 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.623 35.646 28.271 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.324 37.216 27.812 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.070 36.470 26.794 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.589 32.349 26.783 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.690 33.087 27.971 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.079 33.791 27.693 1.00 0.00 H new ATOM 548 N LYS A 34 37.949 38.200 26.277 1.00 0.00 N ATOM 549 CA LYS A 34 38.331 39.580 26.623 1.00 0.00 C ATOM 550 C LYS A 34 38.038 40.601 25.522 1.00 0.00 C ATOM 551 O LYS A 34 37.688 41.742 25.816 1.00 0.00 O ATOM 552 CB LYS A 34 39.799 39.610 27.088 1.00 0.00 C ATOM 553 CG LYS A 34 40.896 39.855 26.030 1.00 0.00 C ATOM 554 CD LYS A 34 41.063 38.777 24.940 1.00 0.00 C ATOM 555 CE LYS A 34 42.023 39.256 23.831 1.00 0.00 C ATOM 556 NZ LYS A 34 43.401 39.529 24.318 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.702 37.523 26.400 1.00 0.00 H new ATOM 0 HA LYS A 34 37.695 39.897 27.450 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.891 40.385 27.848 1.00 0.00 H new ATOM 0 HB3 LYS A 34 40.013 38.659 27.575 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.688 40.806 25.539 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.849 39.965 26.548 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.446 37.860 25.387 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.091 38.539 24.507 1.00 0.00 H new ATOM 0 HE2 LYS A 34 42.066 38.500 23.047 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.620 40.162 23.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.998 39.830 23.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 43.373 40.283 25.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.797 38.665 24.740 1.00 0.00 H new ATOM 570 N GLU A 35 38.154 40.181 24.264 1.00 0.00 N ATOM 571 CA GLU A 35 37.924 41.016 23.074 1.00 0.00 C ATOM 572 C GLU A 35 36.423 41.245 22.817 1.00 0.00 C ATOM 573 O GLU A 35 36.051 42.295 22.299 1.00 0.00 O ATOM 574 CB GLU A 35 38.686 40.432 21.858 1.00 0.00 C ATOM 575 CG GLU A 35 37.871 39.556 20.888 1.00 0.00 C ATOM 576 CD GLU A 35 38.727 38.785 19.856 1.00 0.00 C ATOM 577 OE1 GLU A 35 39.867 38.343 20.149 1.00 0.00 O ATOM 578 OE2 GLU A 35 38.241 38.589 18.713 1.00 0.00 O1- ATOM 0 H GLU A 35 38.418 39.224 24.031 1.00 0.00 H new ATOM 0 HA GLU A 35 38.332 42.011 23.253 1.00 0.00 H new ATOM 0 HB2 GLU A 35 39.111 41.261 21.293 1.00 0.00 H new ATOM 0 HB3 GLU A 35 39.521 39.840 22.232 1.00 0.00 H new ATOM 0 HG2 GLU A 35 37.287 38.840 21.466 1.00 0.00 H new ATOM 0 HG3 GLU A 35 37.161 40.188 20.354 1.00 0.00 H new ATOM 585 N TYR A 36 35.539 40.320 23.233 1.00 0.00 N ATOM 586 CA TYR A 36 34.090 40.437 23.010 1.00 0.00 C ATOM 587 C TYR A 36 33.473 41.452 23.970 1.00 0.00 C ATOM 588 O TYR A 36 32.711 42.336 23.568 1.00 0.00 O ATOM 589 CB TYR A 36 33.423 39.065 23.174 1.00 0.00 C ATOM 590 CG TYR A 36 31.933 39.066 22.908 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.476 39.255 21.591 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.000 38.866 23.946 1.00 0.00 C ATOM 593 CE1 TYR A 36 30.099 39.257 21.297 1.00 0.00 C ATOM 594 CE2 TYR A 36 29.622 38.836 23.646 1.00 0.00 C ATOM 595 CZ TYR A 36 29.164 39.036 22.325 1.00 0.00 C ATOM 596 OH TYR A 36 27.833 39.027 22.048 1.00 0.00 O ATOM 0 H TYR A 36 35.810 39.473 23.732 1.00 0.00 H new ATOM 0 HA TYR A 36 33.922 40.791 21.993 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.901 38.357 22.497 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.600 38.706 24.188 1.00 0.00 H new ATOM 0 HD1 TYR A 36 32.191 39.401 20.795 1.00 0.00 H new ATOM 0 HD2 TYR A 36 31.338 38.737 24.964 1.00 0.00 H new ATOM 0 HE1 TYR A 36 29.761 39.428 20.285 1.00 0.00 H new ATOM 0 HE2 TYR A 36 28.908 38.658 24.437 1.00 0.00 H new ATOM 0 HH TYR A 36 27.692 38.714 21.130 1.00 0.00 H new ATOM 606 N ILE A 37 33.847 41.325 25.246 1.00 0.00 N ATOM 607 CA ILE A 37 33.408 42.205 26.335 1.00 0.00 C ATOM 608 C ILE A 37 34.032 43.606 26.259 1.00 0.00 C ATOM 609 O ILE A 37 33.273 44.565 26.325 1.00 0.00 O ATOM 610 CB ILE A 37 33.628 41.530 27.709 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.586 40.408 27.926 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.518 42.521 28.874 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.137 39.042 27.567 1.00 0.00 C ATOM 0 H ILE A 37 34.480 40.589 25.559 1.00 0.00 H new ATOM 0 HA ILE A 37 32.336 42.362 26.213 1.00 0.00 H new ATOM 0 HB ILE A 37 34.639 41.123 27.696 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.266 40.407 28.968 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.702 40.612 27.322 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.681 41.996 29.815 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.270 43.302 28.760 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.525 42.971 28.876 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.371 38.285 27.735 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.432 39.033 26.518 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.005 38.825 28.190 1.00 0.00 H new ATOM 625 N GLY A 38 35.364 43.782 26.138 1.00 0.00 N ATOM 626 CA GLY A 38 35.923 45.142 26.320 1.00 0.00 C ATOM 627 C GLY A 38 37.423 45.400 26.109 1.00 0.00 C ATOM 628 O GLY A 38 37.945 46.363 26.672 1.00 0.00 O ATOM 0 H GLY A 38 36.041 43.049 25.928 1.00 0.00 H new ATOM 0 HA2 GLY A 38 35.384 45.805 25.644 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.681 45.457 27.335 1.00 0.00 H new ATOM 682 N VAL A 42 42.302 38.908 31.193 1.00 0.00 N ATOM 683 CA VAL A 42 41.589 37.608 31.207 1.00 0.00 C ATOM 684 C VAL A 42 41.329 37.057 32.614 1.00 0.00 C ATOM 685 O VAL A 42 40.376 36.297 32.788 1.00 0.00 O ATOM 686 CB VAL A 42 42.321 36.602 30.294 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.795 35.178 30.377 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.217 37.041 28.837 1.00 0.00 C ATOM 0 HA VAL A 42 40.591 37.779 30.805 1.00 0.00 H new ATOM 0 HB VAL A 42 43.351 36.598 30.652 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.366 34.539 29.703 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.897 34.811 31.398 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.744 35.161 30.089 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.737 36.323 28.203 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.168 37.089 28.546 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.672 38.025 28.720 1.00 0.00 H new ATOM 698 N VAL A 43 42.084 37.474 33.633 1.00 0.00 N ATOM 699 CA VAL A 43 42.038 36.906 35.006 1.00 0.00 C ATOM 700 C VAL A 43 40.612 36.808 35.584 1.00 0.00 C ATOM 701 O VAL A 43 40.204 35.753 36.069 1.00 0.00 O ATOM 702 CB VAL A 43 42.956 37.717 35.950 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.924 37.200 37.396 1.00 0.00 C ATOM 704 CG2 VAL A 43 44.415 37.669 35.476 1.00 0.00 C ATOM 0 H VAL A 43 42.762 38.230 33.537 1.00 0.00 H new ATOM 0 HA VAL A 43 42.403 35.882 34.931 1.00 0.00 H new ATOM 0 HB VAL A 43 42.572 38.737 35.925 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.586 37.806 38.014 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.907 37.264 37.783 1.00 0.00 H new ATOM 0 HG13 VAL A 43 43.256 36.162 37.419 1.00 0.00 H new ATOM 0 HG21 VAL A 43 45.038 38.247 36.158 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.758 36.635 35.459 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.486 38.091 34.473 1.00 0.00 H new ATOM 714 N GLN A 44 39.817 37.876 35.461 1.00 0.00 N ATOM 715 CA GLN A 44 38.396 37.924 35.864 1.00 0.00 C ATOM 716 C GLN A 44 37.511 36.959 35.072 1.00 0.00 C ATOM 717 O GLN A 44 36.540 36.427 35.603 1.00 0.00 O ATOM 718 CB GLN A 44 37.786 39.342 35.742 1.00 0.00 C ATOM 719 CG GLN A 44 38.727 40.510 35.408 1.00 0.00 C ATOM 720 CD GLN A 44 39.423 40.381 34.058 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.622 40.557 33.938 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.763 39.906 33.026 1.00 0.00 N ATOM 0 H GLN A 44 40.147 38.758 35.069 1.00 0.00 H new ATOM 0 HA GLN A 44 38.409 37.620 36.911 1.00 0.00 H new ATOM 0 HB2 GLN A 44 37.013 39.307 34.974 1.00 0.00 H new ATOM 0 HB3 GLN A 44 37.289 39.573 36.684 1.00 0.00 H new ATOM 0 HG2 GLN A 44 38.156 41.438 35.423 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.483 40.588 36.189 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.758 39.747 33.093 1.00 0.00 H new ATOM 0 HE22 GLN A 44 39.256 39.696 32.158 1.00 0.00 H new ATOM 731 N ILE A 45 37.790 36.761 33.784 1.00 0.00 N ATOM 732 CA ILE A 45 36.998 35.870 32.924 1.00 0.00 C ATOM 733 C ILE A 45 37.238 34.412 33.300 1.00 0.00 C ATOM 734 O ILE A 45 36.298 33.630 33.252 1.00 0.00 O ATOM 735 CB ILE A 45 37.280 36.139 31.426 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.785 37.543 31.007 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.625 35.083 30.517 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.547 38.117 29.810 1.00 0.00 C ATOM 0 H ILE A 45 38.569 37.211 33.304 1.00 0.00 H new ATOM 0 HA ILE A 45 35.941 36.082 33.088 1.00 0.00 H new ATOM 0 HB ILE A 45 38.361 36.083 31.302 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.724 37.489 30.763 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.883 38.224 31.853 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.849 35.311 29.475 1.00 0.00 H new ATOM 0 HG22 ILE A 45 37.016 34.096 30.765 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.545 35.093 30.667 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.152 39.103 29.566 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.605 38.201 30.059 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.428 37.456 28.952 1.00 0.00 H new ATOM 750 N ARG A 46 38.451 34.041 33.721 1.00 0.00 N ATOM 751 CA ARG A 46 38.791 32.628 34.002 1.00 0.00 C ATOM 752 C ARG A 46 37.949 32.019 35.126 1.00 0.00 C ATOM 753 O ARG A 46 37.450 30.901 35.007 1.00 0.00 O ATOM 754 CB ARG A 46 40.284 32.480 34.316 1.00 0.00 C ATOM 755 CG ARG A 46 41.171 33.051 33.204 1.00 0.00 C ATOM 756 CD ARG A 46 42.484 32.294 33.041 1.00 0.00 C ATOM 757 NE ARG A 46 43.366 32.432 34.205 1.00 0.00 N ATOM 758 CZ ARG A 46 44.596 31.981 34.302 1.00 0.00 C ATOM 759 NH1 ARG A 46 45.200 31.354 33.336 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 45.230 32.159 35.417 1.00 0.00 N ATOM 0 H ARG A 46 39.219 34.694 33.877 1.00 0.00 H new ATOM 0 HA ARG A 46 38.556 32.071 33.095 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.508 32.988 35.254 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.520 31.426 34.461 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.624 33.026 32.262 1.00 0.00 H new ATOM 0 HG3 ARG A 46 41.386 34.098 33.420 1.00 0.00 H new ATOM 0 HD2 ARG A 46 42.271 31.238 32.875 1.00 0.00 H new ATOM 0 HD3 ARG A 46 43.001 32.659 32.153 1.00 0.00 H new ATOM 0 HE ARG A 46 42.989 32.924 35.015 1.00 0.00 H new ATOM 0 HH11 ARG A 46 44.717 31.193 32.452 1.00 0.00 H new ATOM 0 HH12 ARG A 46 46.157 31.024 33.462 1.00 0.00 H new ATOM 0 HH21 ARG A 46 44.773 32.639 36.192 1.00 0.00 H new ATOM 0 HH22 ARG A 46 46.186 31.819 35.520 1.00 0.00 H new ATOM 774 N SER A 47 37.768 32.774 36.204 1.00 0.00 N ATOM 775 CA SER A 47 36.915 32.392 37.336 1.00 0.00 C ATOM 776 C SER A 47 35.430 32.587 37.043 1.00 0.00 C ATOM 777 O SER A 47 34.616 31.786 37.508 1.00 0.00 O ATOM 778 CB SER A 47 37.326 33.177 38.591 1.00 0.00 C ATOM 779 OG SER A 47 37.313 34.578 38.362 1.00 0.00 O ATOM 0 H SER A 47 38.214 33.683 36.323 1.00 0.00 H new ATOM 0 HA SER A 47 37.063 31.326 37.509 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.648 32.936 39.409 1.00 0.00 H new ATOM 0 HB3 SER A 47 38.324 32.868 38.903 1.00 0.00 H new ATOM 0 HG SER A 47 37.578 35.046 39.181 1.00 0.00 H new ATOM 785 N HIS A 48 35.030 33.607 36.273 1.00 0.00 N ATOM 786 CA HIS A 48 33.612 33.789 35.921 1.00 0.00 C ATOM 787 C HIS A 48 33.102 32.772 34.910 1.00 0.00 C ATOM 788 O HIS A 48 31.955 32.350 35.007 1.00 0.00 O ATOM 789 CB HIS A 48 33.337 35.202 35.412 1.00 0.00 C ATOM 790 CG HIS A 48 32.047 35.757 35.968 1.00 0.00 C ATOM 791 ND1 HIS A 48 31.709 35.735 37.323 1.00 0.00 N ATOM 792 CD2 HIS A 48 31.100 36.449 35.280 1.00 0.00 C ATOM 793 CE1 HIS A 48 30.556 36.415 37.420 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.165 36.843 36.218 1.00 0.00 N ATOM 0 H HIS A 48 35.657 34.312 35.885 1.00 0.00 H new ATOM 0 HA HIS A 48 33.064 33.626 36.849 1.00 0.00 H new ATOM 0 HB2 HIS A 48 34.164 35.856 35.690 1.00 0.00 H new ATOM 0 HB3 HIS A 48 33.290 35.193 34.323 1.00 0.00 H new ATOM 0 HD2 HIS A 48 31.082 36.649 34.219 1.00 0.00 H new ATOM 0 HE1 HIS A 48 30.020 36.591 38.341 1.00 0.00 H new ATOM 0 HE2 HIS A 48 29.316 37.374 36.024 1.00 0.00 H new ATOM 802 N ALA A 49 33.961 32.315 33.997 1.00 0.00 N ATOM 803 CA ALA A 49 33.654 31.240 33.060 1.00 0.00 C ATOM 804 C ALA A 49 33.075 30.029 33.798 1.00 0.00 C ATOM 805 O ALA A 49 31.953 29.620 33.531 1.00 0.00 O ATOM 806 CB ALA A 49 34.898 30.895 32.233 1.00 0.00 C ATOM 0 H ALA A 49 34.904 32.689 33.889 1.00 0.00 H new ATOM 0 HA ALA A 49 32.886 31.573 32.362 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.660 30.091 31.536 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.220 31.775 31.676 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.699 30.573 32.898 1.00 0.00 H new ATOM 812 N GLN A 50 33.751 29.561 34.841 1.00 0.00 N ATOM 813 CA GLN A 50 33.284 28.502 35.735 1.00 0.00 C ATOM 814 C GLN A 50 31.827 28.656 36.252 1.00 0.00 C ATOM 815 O GLN A 50 31.154 27.648 36.461 1.00 0.00 O ATOM 816 CB GLN A 50 34.307 28.448 36.872 1.00 0.00 C ATOM 817 CG GLN A 50 34.549 27.047 37.432 1.00 0.00 C ATOM 818 CD GLN A 50 33.422 26.497 38.297 1.00 0.00 C ATOM 819 OE1 GLN A 50 32.859 25.446 38.030 1.00 0.00 O ATOM 820 NE2 GLN A 50 33.071 27.148 39.380 1.00 0.00 N ATOM 0 H GLN A 50 34.671 29.919 35.098 1.00 0.00 H new ATOM 0 HA GLN A 50 33.225 27.564 35.182 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.254 28.852 36.513 1.00 0.00 H new ATOM 0 HB3 GLN A 50 33.969 29.097 37.680 1.00 0.00 H new ATOM 0 HG2 GLN A 50 34.715 26.363 36.600 1.00 0.00 H new ATOM 0 HG3 GLN A 50 35.466 27.061 38.021 1.00 0.00 H new ATOM 0 HE21 GLN A 50 33.531 28.027 39.618 1.00 0.00 H new ATOM 0 HE22 GLN A 50 32.339 26.775 39.984 1.00 0.00 H new ATOM 829 N LYS A 51 31.268 29.874 36.357 1.00 0.00 N ATOM 830 CA LYS A 51 29.830 30.064 36.654 1.00 0.00 C ATOM 831 C LYS A 51 28.904 29.425 35.604 1.00 0.00 C ATOM 832 O LYS A 51 27.872 28.874 35.989 1.00 0.00 O ATOM 833 CB LYS A 51 29.461 31.557 36.791 1.00 0.00 C ATOM 834 CG LYS A 51 30.224 32.379 37.833 1.00 0.00 C ATOM 835 CD LYS A 51 29.882 32.004 39.279 1.00 0.00 C ATOM 836 CE LYS A 51 30.329 33.167 40.165 1.00 0.00 C ATOM 837 NZ LYS A 51 30.230 32.851 41.608 1.00 0.00 N1+ ATOM 0 H LYS A 51 31.787 30.744 36.241 1.00 0.00 H new ATOM 0 HA LYS A 51 29.674 29.557 37.606 1.00 0.00 H new ATOM 0 HB2 LYS A 51 29.603 32.030 35.819 1.00 0.00 H new ATOM 0 HB3 LYS A 51 28.398 31.621 37.024 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.294 32.247 37.675 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.007 33.436 37.679 1.00 0.00 H new ATOM 0 HD2 LYS A 51 28.812 31.827 39.388 1.00 0.00 H new ATOM 0 HD3 LYS A 51 30.389 31.083 39.568 1.00 0.00 H new ATOM 0 HE2 LYS A 51 31.359 33.428 39.923 1.00 0.00 H new ATOM 0 HE3 LYS A 51 29.718 34.043 39.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 30.544 33.671 42.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 29.243 32.627 41.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 30.833 32.032 41.826 1.00 0.00 H new ATOM 851 N TYR A 52 29.269 29.416 34.310 1.00 0.00 N ATOM 852 CA TYR A 52 28.496 28.706 33.280 1.00 0.00 C ATOM 853 C TYR A 52 28.393 27.206 33.620 1.00 0.00 C ATOM 854 O TYR A 52 27.343 26.592 33.423 1.00 0.00 O ATOM 855 CB TYR A 52 29.073 28.961 31.858 1.00 0.00 C ATOM 856 CG TYR A 52 30.006 27.896 31.290 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.515 26.619 30.952 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.379 28.162 31.131 1.00 0.00 C ATOM 859 CE1 TYR A 52 30.406 25.584 30.617 1.00 0.00 C ATOM 860 CE2 TYR A 52 32.272 27.143 30.778 1.00 0.00 C ATOM 861 CZ TYR A 52 31.792 25.837 30.556 1.00 0.00 C ATOM 862 OH TYR A 52 32.655 24.847 30.222 1.00 0.00 O ATOM 0 H TYR A 52 30.097 29.894 33.954 1.00 0.00 H new ATOM 0 HA TYR A 52 27.482 29.105 33.272 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.237 29.082 31.169 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.611 29.909 31.875 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.451 26.435 30.950 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.749 29.165 31.283 1.00 0.00 H new ATOM 0 HE1 TYR A 52 30.028 24.594 30.406 1.00 0.00 H new ATOM 0 HE2 TYR A 52 33.326 27.357 30.676 1.00 0.00 H new ATOM 0 HH TYR A 52 33.571 25.196 30.227 1.00 0.00 H new ATOM 872 N PHE A 53 29.474 26.625 34.155 1.00 0.00 N ATOM 873 CA PHE A 53 29.577 25.207 34.485 1.00 0.00 C ATOM 874 C PHE A 53 28.794 24.838 35.758 1.00 0.00 C ATOM 875 O PHE A 53 28.233 23.745 35.833 1.00 0.00 O ATOM 876 CB PHE A 53 31.062 24.849 34.623 1.00 0.00 C ATOM 877 CG PHE A 53 31.309 23.360 34.777 1.00 0.00 C ATOM 878 CD1 PHE A 53 31.444 22.790 36.058 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.382 22.541 33.633 1.00 0.00 C ATOM 880 CE1 PHE A 53 31.651 21.405 36.195 1.00 0.00 C ATOM 881 CE2 PHE A 53 31.588 21.157 33.769 1.00 0.00 C ATOM 882 CZ PHE A 53 31.723 20.591 35.049 1.00 0.00 C ATOM 0 H PHE A 53 30.322 27.147 34.375 1.00 0.00 H new ATOM 0 HA PHE A 53 29.124 24.627 33.681 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.599 25.210 33.746 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.475 25.370 35.487 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.389 23.417 36.936 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.280 22.977 32.650 1.00 0.00 H new ATOM 0 HE1 PHE A 53 31.754 20.968 37.177 1.00 0.00 H new ATOM 0 HE2 PHE A 53 31.642 20.530 32.892 1.00 0.00 H new ATOM 0 HZ PHE A 53 31.882 19.528 35.153 1.00 0.00 H new