USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 268 hydrogens (2 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 266 SER OG : rot 180:sc= 0.68 USER MOD Set 1.2: A 267 THR OG1 : rot 70:sc= 0.53 USER MOD Single : A 237 THR OG1 : rot 180:sc= 0 USER MOD Single : A 239 SER OG : rot 180:sc= 0 USER MOD Single : A 242 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 243 MET CE :methyl 149:sc= 0 (180deg=-0.00672) USER MOD Single : A 244 THR OG1 : rot 84:sc= 1.15 USER MOD Single : A 246 SER OG : rot 180:sc= -0.175 USER MOD Single : A 248 SER OG : rot 4:sc= 0.573 USER MOD Single : A 252 SER OG : rot 180:sc= 0 USER MOD Single : A 254 THR OG1 : rot 81:sc= 0.88 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 236 -6.464 22.655 4.433 1.00 0.00 N ATOM 2 CA PRO A 236 -5.877 21.336 4.589 1.00 0.00 C ATOM 3 C PRO A 236 -5.314 21.151 5.999 1.00 0.00 C ATOM 4 O PRO A 236 -5.210 22.112 6.761 1.00 0.00 O ATOM 5 CB PRO A 236 -4.810 21.249 3.509 1.00 0.00 C ATOM 6 CG PRO A 236 -4.522 22.682 3.090 1.00 0.00 C ATOM 7 CD PRO A 236 -5.632 23.561 3.644 1.00 0.00 C ATOM 0 HA PRO A 236 -6.607 20.535 4.475 1.00 0.00 H new ATOM 0 HB2 PRO A 236 -3.910 20.765 3.888 1.00 0.00 H new ATOM 0 HB3 PRO A 236 -5.159 20.657 2.663 1.00 0.00 H new ATOM 0 HG2 PRO A 236 -3.553 23.004 3.472 1.00 0.00 H new ATOM 0 HG3 PRO A 236 -4.479 22.761 2.004 1.00 0.00 H new ATOM 0 HD2 PRO A 236 -5.230 24.366 4.259 1.00 0.00 H new ATOM 0 HD3 PRO A 236 -6.205 24.028 2.843 1.00 0.00 H new ATOM 16 N THR A 237 -4.966 19.910 6.305 1.00 0.00 N ATOM 17 CA THR A 237 -4.413 19.586 7.609 1.00 0.00 C ATOM 18 C THR A 237 -2.895 19.783 7.607 1.00 0.00 C ATOM 19 O THR A 237 -2.311 20.144 8.627 1.00 0.00 O ATOM 20 CB THR A 237 -4.841 18.162 7.965 1.00 0.00 C ATOM 21 OG1 THR A 237 -4.452 18.013 9.328 1.00 0.00 O ATOM 22 CG2 THR A 237 -4.023 17.102 7.226 1.00 0.00 C ATOM 0 H THR A 237 -5.056 19.116 5.671 1.00 0.00 H new ATOM 0 HA THR A 237 -4.796 20.256 8.379 1.00 0.00 H new ATOM 0 HB THR A 237 -5.898 18.032 7.732 1.00 0.00 H new ATOM 0 HG1 THR A 237 -4.694 17.116 9.641 1.00 0.00 H new ATOM 0 HG21 THR A 237 -4.368 16.109 7.515 1.00 0.00 H new ATOM 0 HG22 THR A 237 -4.148 17.230 6.151 1.00 0.00 H new ATOM 0 HG23 THR A 237 -2.970 17.210 7.485 1.00 0.00 H new ATOM 30 N ASP A 238 -2.301 19.535 6.449 1.00 0.00 N ATOM 31 CA ASP A 238 -0.854 19.580 6.325 1.00 0.00 C ATOM 32 C ASP A 238 -0.434 18.879 5.031 1.00 0.00 C ATOM 33 O ASP A 238 -0.805 17.731 4.795 1.00 0.00 O ATOM 34 CB ASP A 238 -0.179 18.857 7.493 1.00 0.00 C ATOM 35 CG ASP A 238 0.464 19.776 8.536 1.00 0.00 C ATOM 36 OD1 ASP A 238 1.299 20.638 8.064 1.00 0.00 O ATOM 37 OD2 ASP A 238 0.179 19.673 9.739 1.00 0.00 O ATOM 0 H ASP A 238 -2.796 19.302 5.588 1.00 0.00 H new ATOM 0 HA ASP A 238 -0.549 20.626 6.322 1.00 0.00 H new ATOM 0 HB2 ASP A 238 -0.919 18.230 7.990 1.00 0.00 H new ATOM 0 HB3 ASP A 238 0.587 18.191 7.095 1.00 0.00 H new ATOM 42 N SER A 239 0.333 19.601 4.228 1.00 0.00 N ATOM 43 CA SER A 239 0.676 19.127 2.898 1.00 0.00 C ATOM 44 C SER A 239 1.238 17.707 2.977 1.00 0.00 C ATOM 45 O SER A 239 0.853 16.839 2.195 1.00 0.00 O ATOM 46 CB SER A 239 1.687 20.059 2.225 1.00 0.00 C ATOM 47 OG SER A 239 2.857 20.240 3.018 1.00 0.00 O ATOM 0 H SER A 239 0.726 20.510 4.472 1.00 0.00 H new ATOM 0 HA SER A 239 -0.231 19.120 2.294 1.00 0.00 H new ATOM 0 HB2 SER A 239 1.967 19.650 1.254 1.00 0.00 H new ATOM 0 HB3 SER A 239 1.221 21.027 2.041 1.00 0.00 H new ATOM 0 HG SER A 239 3.478 20.839 2.553 1.00 0.00 H new ATOM 53 N GLY A 240 2.140 17.512 3.928 1.00 0.00 N ATOM 54 CA GLY A 240 2.899 16.276 3.999 1.00 0.00 C ATOM 55 C GLY A 240 2.060 15.151 4.606 1.00 0.00 C ATOM 56 O GLY A 240 2.422 13.978 4.506 1.00 0.00 O ATOM 0 H GLY A 240 2.362 18.191 4.656 1.00 0.00 H new ATOM 0 HA2 GLY A 240 3.229 15.990 3.000 1.00 0.00 H new ATOM 0 HA3 GLY A 240 3.796 16.430 4.599 1.00 0.00 H new ATOM 60 N GLU A 241 0.955 15.546 5.221 1.00 0.00 N ATOM 61 CA GLU A 241 0.023 14.580 5.777 1.00 0.00 C ATOM 62 C GLU A 241 -0.733 13.865 4.655 1.00 0.00 C ATOM 63 O GLU A 241 -0.992 12.665 4.742 1.00 0.00 O ATOM 64 CB GLU A 241 -0.947 15.252 6.750 1.00 0.00 C ATOM 65 CG GLU A 241 -1.012 14.490 8.075 1.00 0.00 C ATOM 66 CD GLU A 241 -1.948 15.188 9.065 1.00 0.00 C ATOM 67 OE1 GLU A 241 -1.445 16.217 9.656 1.00 0.00 O ATOM 68 OE2 GLU A 241 -3.095 14.753 9.245 1.00 0.00 O ATOM 0 H GLU A 241 0.684 16.521 5.346 1.00 0.00 H new ATOM 0 HA GLU A 241 0.591 13.837 6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 241 -0.631 16.279 6.932 1.00 0.00 H new ATOM 0 HB3 GLU A 241 -1.941 15.299 6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 241 -1.359 13.472 7.897 1.00 0.00 H new ATOM 0 HG3 GLU A 241 -0.013 14.415 8.505 1.00 0.00 H new ATOM 76 N LYS A 242 -1.065 14.631 3.628 1.00 0.00 N ATOM 77 CA LYS A 242 -1.722 14.072 2.457 1.00 0.00 C ATOM 78 C LYS A 242 -0.785 13.064 1.786 1.00 0.00 C ATOM 79 O LYS A 242 -1.226 12.009 1.334 1.00 0.00 O ATOM 80 CB LYS A 242 -2.196 15.188 1.524 1.00 0.00 C ATOM 81 CG LYS A 242 -3.158 14.645 0.465 1.00 0.00 C ATOM 82 CD LYS A 242 -4.575 14.514 1.027 1.00 0.00 C ATOM 83 CE LYS A 242 -5.475 15.637 0.508 1.00 0.00 C ATOM 84 NZ LYS A 242 -5.041 16.943 1.054 1.00 0.00 N ATOM 0 H LYS A 242 -0.892 15.635 3.581 1.00 0.00 H new ATOM 0 HA LYS A 242 -2.621 13.529 2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 242 -2.690 15.967 2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 242 -1.337 15.650 1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 242 -3.166 15.309 -0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 242 -2.810 13.673 0.117 1.00 0.00 H new ATOM 0 HD2 LYS A 242 -4.994 13.548 0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 242 -4.543 14.543 2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 242 -5.443 15.663 -0.581 1.00 0.00 H new ATOM 0 HE3 LYS A 242 -6.509 15.443 0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 242 -5.662 17.694 0.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 242 -5.094 16.920 2.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 242 -4.061 17.133 0.762 1.00 0.00 H new ATOM 98 N MET A 243 0.489 13.426 1.744 1.00 0.00 N ATOM 99 CA MET A 243 1.495 12.554 1.162 1.00 0.00 C ATOM 100 C MET A 243 1.655 11.275 1.987 1.00 0.00 C ATOM 101 O MET A 243 1.639 10.174 1.439 1.00 0.00 O ATOM 102 CB MET A 243 2.834 13.291 1.098 1.00 0.00 C ATOM 103 CG MET A 243 2.826 14.343 -0.013 1.00 0.00 C ATOM 104 SD MET A 243 3.030 13.557 -1.601 1.00 0.00 S ATOM 105 CE MET A 243 4.808 13.414 -1.652 1.00 0.00 C ATOM 0 H MET A 243 0.847 14.311 2.103 1.00 0.00 H new ATOM 0 HA MET A 243 1.173 12.279 0.158 1.00 0.00 H new ATOM 0 HB2 MET A 243 3.036 13.770 2.056 1.00 0.00 H new ATOM 0 HB3 MET A 243 3.639 12.577 0.922 1.00 0.00 H new ATOM 0 HG2 MET A 243 1.889 14.899 0.009 1.00 0.00 H new ATOM 0 HG3 MET A 243 3.628 15.063 0.151 1.00 0.00 H new ATOM 0 HE1 MET A 243 5.086 12.528 -2.223 1.00 0.00 H new ATOM 0 HE2 MET A 243 5.231 14.299 -2.127 1.00 0.00 H new ATOM 0 HE3 MET A 243 5.195 13.327 -0.637 1.00 0.00 H new ATOM 115 N THR A 244 1.805 11.465 3.290 1.00 0.00 N ATOM 116 CA THR A 244 1.975 10.340 4.194 1.00 0.00 C ATOM 117 C THR A 244 0.763 9.411 4.124 1.00 0.00 C ATOM 118 O THR A 244 0.898 8.195 4.252 1.00 0.00 O ATOM 119 CB THR A 244 2.234 10.895 5.596 1.00 0.00 C ATOM 120 OG1 THR A 244 3.460 11.610 5.465 1.00 0.00 O ATOM 121 CG2 THR A 244 2.551 9.796 6.612 1.00 0.00 C ATOM 0 H THR A 244 1.812 12.380 3.741 1.00 0.00 H new ATOM 0 HA THR A 244 2.831 9.729 3.907 1.00 0.00 H new ATOM 0 HB THR A 244 1.362 11.458 5.930 1.00 0.00 H new ATOM 0 HG1 THR A 244 3.279 12.510 5.121 1.00 0.00 H new ATOM 0 HG21 THR A 244 2.726 10.244 7.590 1.00 0.00 H new ATOM 0 HG22 THR A 244 1.710 9.105 6.675 1.00 0.00 H new ATOM 0 HG23 THR A 244 3.443 9.254 6.296 1.00 0.00 H new ATOM 129 N LEU A 245 -0.398 10.018 3.920 1.00 0.00 N ATOM 130 CA LEU A 245 -1.621 9.254 3.742 1.00 0.00 C ATOM 131 C LEU A 245 -1.487 8.369 2.502 1.00 0.00 C ATOM 132 O LEU A 245 -1.816 7.184 2.542 1.00 0.00 O ATOM 133 CB LEU A 245 -2.835 10.187 3.704 1.00 0.00 C ATOM 134 CG LEU A 245 -3.495 10.482 5.052 1.00 0.00 C ATOM 135 CD1 LEU A 245 -4.305 11.778 4.993 1.00 0.00 C ATOM 136 CD2 LEU A 245 -4.343 9.297 5.519 1.00 0.00 C ATOM 0 H LEU A 245 -0.517 11.030 3.874 1.00 0.00 H new ATOM 0 HA LEU A 245 -1.784 8.591 4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 245 -2.528 11.133 3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 245 -3.584 9.750 3.043 1.00 0.00 H new ATOM 0 HG LEU A 245 -2.709 10.627 5.793 1.00 0.00 H new ATOM 0 HD11 LEU A 245 -4.764 11.965 5.964 1.00 0.00 H new ATOM 0 HD12 LEU A 245 -3.646 12.608 4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 245 -5.083 11.686 4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 245 -4.801 9.533 6.480 1.00 0.00 H new ATOM 0 HD22 LEU A 245 -5.123 9.096 4.785 1.00 0.00 H new ATOM 0 HD23 LEU A 245 -3.710 8.416 5.626 1.00 0.00 H new ATOM 148 N SER A 246 -1.007 8.977 1.427 1.00 0.00 N ATOM 149 CA SER A 246 -0.873 8.273 0.165 1.00 0.00 C ATOM 150 C SER A 246 0.045 7.060 0.337 1.00 0.00 C ATOM 151 O SER A 246 -0.202 6.003 -0.240 1.00 0.00 O ATOM 152 CB SER A 246 -0.331 9.197 -0.928 1.00 0.00 C ATOM 153 OG SER A 246 -0.430 8.609 -2.223 1.00 0.00 O ATOM 0 H SER A 246 -0.706 9.951 1.405 1.00 0.00 H new ATOM 0 HA SER A 246 -1.862 7.933 -0.142 1.00 0.00 H new ATOM 0 HB2 SER A 246 -0.882 10.137 -0.914 1.00 0.00 H new ATOM 0 HB3 SER A 246 0.711 9.435 -0.717 1.00 0.00 H new ATOM 0 HG SER A 246 -0.075 9.231 -2.892 1.00 0.00 H new ATOM 159 N ILE A 247 1.086 7.256 1.133 1.00 0.00 N ATOM 160 CA ILE A 247 2.066 6.206 1.353 1.00 0.00 C ATOM 161 C ILE A 247 1.448 5.109 2.222 1.00 0.00 C ATOM 162 O ILE A 247 1.525 3.929 1.885 1.00 0.00 O ATOM 163 CB ILE A 247 3.357 6.791 1.930 1.00 0.00 C ATOM 164 CG1 ILE A 247 3.974 7.812 0.970 1.00 0.00 C ATOM 165 CG2 ILE A 247 4.345 5.683 2.300 1.00 0.00 C ATOM 166 CD1 ILE A 247 5.386 8.198 1.413 1.00 0.00 C ATOM 0 H ILE A 247 1.272 8.125 1.633 1.00 0.00 H new ATOM 0 HA ILE A 247 2.346 5.743 0.407 1.00 0.00 H new ATOM 0 HB ILE A 247 3.110 7.321 2.849 1.00 0.00 H new ATOM 0 HG12 ILE A 247 4.006 7.396 -0.037 1.00 0.00 H new ATOM 0 HG13 ILE A 247 3.346 8.702 0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 247 5.253 6.127 2.707 1.00 0.00 H new ATOM 0 HG22 ILE A 247 3.895 5.028 3.046 1.00 0.00 H new ATOM 0 HG23 ILE A 247 4.592 5.104 1.410 1.00 0.00 H new ATOM 0 HD11 ILE A 247 5.801 8.924 0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 247 5.347 8.636 2.411 1.00 0.00 H new ATOM 0 HD13 ILE A 247 6.017 7.310 1.431 1.00 0.00 H new ATOM 178 N SER A 248 0.848 5.539 3.323 1.00 0.00 N ATOM 179 CA SER A 248 0.314 4.602 4.298 1.00 0.00 C ATOM 180 C SER A 248 -0.724 3.694 3.638 1.00 0.00 C ATOM 181 O SER A 248 -0.949 2.573 4.089 1.00 0.00 O ATOM 182 CB SER A 248 -0.304 5.340 5.488 1.00 0.00 C ATOM 183 OG SER A 248 -1.233 6.338 5.072 1.00 0.00 O ATOM 0 H SER A 248 0.720 6.522 3.561 1.00 0.00 H new ATOM 0 HA SER A 248 1.135 3.990 4.671 1.00 0.00 H new ATOM 0 HB2 SER A 248 -0.808 4.624 6.137 1.00 0.00 H new ATOM 0 HB3 SER A 248 0.487 5.804 6.078 1.00 0.00 H new ATOM 0 HG SER A 248 -1.333 6.306 4.098 1.00 0.00 H new ATOM 189 N VAL A 249 -1.330 4.212 2.580 1.00 0.00 N ATOM 190 CA VAL A 249 -2.390 3.491 1.897 1.00 0.00 C ATOM 191 C VAL A 249 -1.784 2.636 0.783 1.00 0.00 C ATOM 192 O VAL A 249 -1.952 1.417 0.769 1.00 0.00 O ATOM 193 CB VAL A 249 -3.447 4.474 1.387 1.00 0.00 C ATOM 194 CG1 VAL A 249 -4.384 3.799 0.384 1.00 0.00 C ATOM 195 CG2 VAL A 249 -4.234 5.084 2.549 1.00 0.00 C ATOM 0 H VAL A 249 -1.107 5.123 2.179 1.00 0.00 H new ATOM 0 HA VAL A 249 -2.897 2.816 2.586 1.00 0.00 H new ATOM 0 HB VAL A 249 -2.931 5.284 0.871 1.00 0.00 H new ATOM 0 HG11 VAL A 249 -5.125 4.519 0.037 1.00 0.00 H new ATOM 0 HG12 VAL A 249 -3.806 3.435 -0.466 1.00 0.00 H new ATOM 0 HG13 VAL A 249 -4.889 2.961 0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 249 -4.978 5.779 2.159 1.00 0.00 H new ATOM 0 HG22 VAL A 249 -4.734 4.291 3.106 1.00 0.00 H new ATOM 0 HG23 VAL A 249 -3.551 5.617 3.211 1.00 0.00 H new ATOM 205 N LEU A 250 -1.090 3.307 -0.126 1.00 0.00 N ATOM 206 CA LEU A 250 -0.615 2.657 -1.335 1.00 0.00 C ATOM 207 C LEU A 250 0.446 1.617 -0.966 1.00 0.00 C ATOM 208 O LEU A 250 0.492 0.538 -1.552 1.00 0.00 O ATOM 209 CB LEU A 250 -0.130 3.697 -2.347 1.00 0.00 C ATOM 210 CG LEU A 250 -1.200 4.642 -2.900 1.00 0.00 C ATOM 211 CD1 LEU A 250 -0.562 5.800 -3.671 1.00 0.00 C ATOM 212 CD2 LEU A 250 -2.219 3.881 -3.750 1.00 0.00 C ATOM 0 H LEU A 250 -0.846 4.294 -0.049 1.00 0.00 H new ATOM 0 HA LEU A 250 -1.429 2.123 -1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 250 0.649 4.297 -1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 250 0.332 3.173 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 250 -1.742 5.074 -2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 250 -1.343 6.457 -4.054 1.00 0.00 H new ATOM 0 HD12 LEU A 250 0.092 6.364 -3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 250 0.020 5.406 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 250 -2.967 4.576 -4.130 1.00 0.00 H new ATOM 0 HD22 LEU A 250 -1.710 3.403 -4.587 1.00 0.00 H new ATOM 0 HD23 LEU A 250 -2.707 3.121 -3.140 1.00 0.00 H new ATOM 224 N LEU A 251 1.274 1.982 0.003 1.00 0.00 N ATOM 225 CA LEU A 251 2.351 1.108 0.435 1.00 0.00 C ATOM 226 C LEU A 251 1.757 -0.156 1.061 1.00 0.00 C ATOM 227 O LEU A 251 2.241 -1.260 0.816 1.00 0.00 O ATOM 228 CB LEU A 251 3.312 1.858 1.358 1.00 0.00 C ATOM 229 CG LEU A 251 4.642 1.160 1.651 1.00 0.00 C ATOM 230 CD1 LEU A 251 5.513 1.091 0.395 1.00 0.00 C ATOM 231 CD2 LEU A 251 5.369 1.834 2.817 1.00 0.00 C ATOM 0 H LEU A 251 1.220 2.871 0.501 1.00 0.00 H new ATOM 0 HA LEU A 251 2.949 0.790 -0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 251 3.525 2.831 0.915 1.00 0.00 H new ATOM 0 HB3 LEU A 251 2.805 2.043 2.305 1.00 0.00 H new ATOM 0 HG LEU A 251 4.431 0.134 1.953 1.00 0.00 H new ATOM 0 HD11 LEU A 251 6.452 0.590 0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 251 4.989 0.533 -0.381 1.00 0.00 H new ATOM 0 HD13 LEU A 251 5.719 2.100 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 251 6.311 1.319 3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 251 5.569 2.876 2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 251 4.746 1.788 3.710 1.00 0.00 H new ATOM 243 N SER A 252 0.718 0.048 1.856 1.00 0.00 N ATOM 244 CA SER A 252 0.022 -1.064 2.481 1.00 0.00 C ATOM 245 C SER A 252 -0.694 -1.897 1.415 1.00 0.00 C ATOM 246 O SER A 252 -0.773 -3.120 1.529 1.00 0.00 O ATOM 247 CB SER A 252 -0.976 -0.571 3.529 1.00 0.00 C ATOM 248 OG SER A 252 -1.662 -1.648 4.163 1.00 0.00 O ATOM 0 H SER A 252 0.340 0.968 2.082 1.00 0.00 H new ATOM 0 HA SER A 252 0.759 -1.688 2.987 1.00 0.00 H new ATOM 0 HB2 SER A 252 -0.450 0.017 4.282 1.00 0.00 H new ATOM 0 HB3 SER A 252 -1.701 0.092 3.056 1.00 0.00 H new ATOM 0 HG SER A 252 -2.289 -1.291 4.826 1.00 0.00 H new ATOM 254 N LEU A 253 -1.199 -1.202 0.407 1.00 0.00 N ATOM 255 CA LEU A 253 -1.892 -1.864 -0.685 1.00 0.00 C ATOM 256 C LEU A 253 -0.889 -2.688 -1.497 1.00 0.00 C ATOM 257 O LEU A 253 -1.206 -3.785 -1.955 1.00 0.00 O ATOM 258 CB LEU A 253 -2.671 -0.847 -1.521 1.00 0.00 C ATOM 259 CG LEU A 253 -3.977 -1.348 -2.141 1.00 0.00 C ATOM 260 CD1 LEU A 253 -3.746 -2.625 -2.949 1.00 0.00 C ATOM 261 CD2 LEU A 253 -5.055 -1.533 -1.072 1.00 0.00 C ATOM 0 H LEU A 253 -1.142 -0.187 0.323 1.00 0.00 H new ATOM 0 HA LEU A 253 -2.636 -2.560 -0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 253 -2.897 0.014 -0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 253 -2.023 -0.494 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 253 -4.339 -0.590 -2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 253 -4.690 -2.960 -3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 253 -3.034 -2.425 -3.749 1.00 0.00 H new ATOM 0 HD13 LEU A 253 -3.349 -3.402 -2.296 1.00 0.00 H new ATOM 0 HD21 LEU A 253 -5.973 -1.890 -1.539 1.00 0.00 H new ATOM 0 HD22 LEU A 253 -4.716 -2.261 -0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 253 -5.245 -0.580 -0.579 1.00 0.00 H new ATOM 273 N THR A 254 0.302 -2.127 -1.649 1.00 0.00 N ATOM 274 CA THR A 254 1.336 -2.771 -2.441 1.00 0.00 C ATOM 275 C THR A 254 1.899 -3.984 -1.698 1.00 0.00 C ATOM 276 O THR A 254 2.193 -5.010 -2.309 1.00 0.00 O ATOM 277 CB THR A 254 2.396 -1.719 -2.779 1.00 0.00 C ATOM 278 OG1 THR A 254 1.725 -0.823 -3.661 1.00 0.00 O ATOM 279 CG2 THR A 254 3.536 -2.289 -3.625 1.00 0.00 C ATOM 0 H THR A 254 0.574 -1.234 -1.237 1.00 0.00 H new ATOM 0 HA THR A 254 0.934 -3.160 -3.376 1.00 0.00 H new ATOM 0 HB THR A 254 2.801 -1.301 -1.857 1.00 0.00 H new ATOM 0 HG1 THR A 254 1.182 -0.196 -3.139 1.00 0.00 H new ATOM 0 HG21 THR A 254 4.260 -1.502 -3.837 1.00 0.00 H new ATOM 0 HG22 THR A 254 4.026 -3.096 -3.080 1.00 0.00 H new ATOM 0 HG23 THR A 254 3.136 -2.675 -4.562 1.00 0.00 H new ATOM 287 N VAL A 255 2.035 -3.824 -0.389 1.00 0.00 N ATOM 288 CA VAL A 255 2.495 -4.915 0.454 1.00 0.00 C ATOM 289 C VAL A 255 1.453 -6.035 0.447 1.00 0.00 C ATOM 290 O VAL A 255 1.798 -7.210 0.329 1.00 0.00 O ATOM 291 CB VAL A 255 2.806 -4.396 1.859 1.00 0.00 C ATOM 292 CG1 VAL A 255 2.862 -5.544 2.868 1.00 0.00 C ATOM 293 CG2 VAL A 255 4.108 -3.591 1.871 1.00 0.00 C ATOM 0 H VAL A 255 1.835 -2.956 0.108 1.00 0.00 H new ATOM 0 HA VAL A 255 3.423 -5.333 0.064 1.00 0.00 H new ATOM 0 HB VAL A 255 1.997 -3.729 2.156 1.00 0.00 H new ATOM 0 HG11 VAL A 255 3.085 -5.147 3.859 1.00 0.00 H new ATOM 0 HG12 VAL A 255 1.900 -6.056 2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 255 3.641 -6.248 2.575 1.00 0.00 H new ATOM 0 HG21 VAL A 255 4.306 -3.234 2.882 1.00 0.00 H new ATOM 0 HG22 VAL A 255 4.931 -4.226 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 255 4.016 -2.740 1.197 1.00 0.00 H new ATOM 303 N PHE A 256 0.197 -5.632 0.574 1.00 0.00 N ATOM 304 CA PHE A 256 -0.901 -6.582 0.548 1.00 0.00 C ATOM 305 C PHE A 256 -1.011 -7.253 -0.824 1.00 0.00 C ATOM 306 O PHE A 256 -1.348 -8.432 -0.916 1.00 0.00 O ATOM 307 CB PHE A 256 -2.183 -5.794 0.821 1.00 0.00 C ATOM 308 CG PHE A 256 -3.458 -6.638 0.763 1.00 0.00 C ATOM 309 CD1 PHE A 256 -3.562 -7.764 1.518 1.00 0.00 C ATOM 310 CD2 PHE A 256 -4.486 -6.262 -0.043 1.00 0.00 C ATOM 311 CE1 PHE A 256 -4.745 -8.549 1.465 1.00 0.00 C ATOM 312 CE2 PHE A 256 -5.669 -7.045 -0.096 1.00 0.00 C ATOM 313 CZ PHE A 256 -5.773 -8.172 0.658 1.00 0.00 C ATOM 0 H PHE A 256 -0.084 -4.659 0.695 1.00 0.00 H new ATOM 0 HA PHE A 256 -0.737 -7.361 1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 256 -2.110 -5.332 1.805 1.00 0.00 H new ATOM 0 HB3 PHE A 256 -2.262 -4.985 0.094 1.00 0.00 H new ATOM 0 HD1 PHE A 256 -2.745 -8.062 2.158 1.00 0.00 H new ATOM 0 HD2 PHE A 256 -4.403 -5.368 -0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 256 -4.828 -9.444 2.064 1.00 0.00 H new ATOM 0 HE2 PHE A 256 -6.486 -6.746 -0.735 1.00 0.00 H new ATOM 0 HZ PHE A 256 -6.673 -8.768 0.616 1.00 0.00 H new ATOM 323 N LEU A 257 -0.722 -6.471 -1.854 1.00 0.00 N ATOM 324 CA LEU A 257 -0.704 -6.996 -3.209 1.00 0.00 C ATOM 325 C LEU A 257 0.453 -7.985 -3.353 1.00 0.00 C ATOM 326 O LEU A 257 0.330 -8.994 -4.046 1.00 0.00 O ATOM 327 CB LEU A 257 -0.666 -5.852 -4.224 1.00 0.00 C ATOM 328 CG LEU A 257 -0.765 -6.260 -5.696 1.00 0.00 C ATOM 329 CD1 LEU A 257 -2.172 -6.759 -6.033 1.00 0.00 C ATOM 330 CD2 LEU A 257 -0.328 -5.114 -6.613 1.00 0.00 C ATOM 0 H LEU A 257 -0.499 -5.479 -1.778 1.00 0.00 H new ATOM 0 HA LEU A 257 -1.621 -7.547 -3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 257 -1.484 -5.167 -4.001 1.00 0.00 H new ATOM 0 HB3 LEU A 257 0.262 -5.297 -4.082 1.00 0.00 H new ATOM 0 HG LEU A 257 -0.079 -7.090 -5.868 1.00 0.00 H new ATOM 0 HD11 LEU A 257 -2.215 -7.042 -7.085 1.00 0.00 H new ATOM 0 HD12 LEU A 257 -2.409 -7.624 -5.414 1.00 0.00 H new ATOM 0 HD13 LEU A 257 -2.895 -5.966 -5.841 1.00 0.00 H new ATOM 0 HD21 LEU A 257 -0.408 -5.430 -7.653 1.00 0.00 H new ATOM 0 HD22 LEU A 257 -0.970 -4.249 -6.446 1.00 0.00 H new ATOM 0 HD23 LEU A 257 0.705 -4.846 -6.393 1.00 0.00 H new ATOM 342 N LEU A 258 1.552 -7.663 -2.687 1.00 0.00 N ATOM 343 CA LEU A 258 2.695 -8.560 -2.647 1.00 0.00 C ATOM 344 C LEU A 258 2.279 -9.879 -1.993 1.00 0.00 C ATOM 345 O LEU A 258 2.546 -10.954 -2.529 1.00 0.00 O ATOM 346 CB LEU A 258 3.885 -7.884 -1.966 1.00 0.00 C ATOM 347 CG LEU A 258 5.265 -8.223 -2.533 1.00 0.00 C ATOM 348 CD1 LEU A 258 6.360 -7.418 -1.832 1.00 0.00 C ATOM 349 CD2 LEU A 258 5.529 -9.729 -2.465 1.00 0.00 C ATOM 0 H LEU A 258 1.676 -6.792 -2.170 1.00 0.00 H new ATOM 0 HA LEU A 258 3.029 -8.796 -3.657 1.00 0.00 H new ATOM 0 HB2 LEU A 258 3.746 -6.804 -2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 258 3.873 -8.151 -0.909 1.00 0.00 H new ATOM 0 HG LEU A 258 5.281 -7.939 -3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 258 7.330 -7.679 -2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 258 6.176 -6.353 -1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 258 6.355 -7.648 -0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 258 6.516 -9.944 -2.874 1.00 0.00 H new ATOM 0 HD22 LEU A 258 5.486 -10.059 -1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 258 4.773 -10.258 -3.045 1.00 0.00 H new ATOM 361 N VAL A 259 1.633 -9.754 -0.842 1.00 0.00 N ATOM 362 CA VAL A 259 1.185 -10.922 -0.105 1.00 0.00 C ATOM 363 C VAL A 259 0.310 -11.789 -1.012 1.00 0.00 C ATOM 364 O VAL A 259 0.366 -13.016 -0.946 1.00 0.00 O ATOM 365 CB VAL A 259 0.471 -10.490 1.178 1.00 0.00 C ATOM 366 CG1 VAL A 259 -0.366 -11.635 1.753 1.00 0.00 C ATOM 367 CG2 VAL A 259 1.471 -9.969 2.213 1.00 0.00 C ATOM 0 H VAL A 259 1.410 -8.861 -0.403 1.00 0.00 H new ATOM 0 HA VAL A 259 2.037 -11.529 0.201 1.00 0.00 H new ATOM 0 HB VAL A 259 -0.206 -9.674 0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 259 -0.862 -11.301 2.664 1.00 0.00 H new ATOM 0 HG12 VAL A 259 -1.115 -11.940 1.023 1.00 0.00 H new ATOM 0 HG13 VAL A 259 0.283 -12.480 1.982 1.00 0.00 H new ATOM 0 HG21 VAL A 259 0.938 -9.669 3.115 1.00 0.00 H new ATOM 0 HG22 VAL A 259 2.184 -10.756 2.458 1.00 0.00 H new ATOM 0 HG23 VAL A 259 2.004 -9.111 1.804 1.00 0.00 H new ATOM 377 N ILE A 260 -0.477 -11.118 -1.839 1.00 0.00 N ATOM 378 CA ILE A 260 -1.386 -11.810 -2.736 1.00 0.00 C ATOM 379 C ILE A 260 -0.579 -12.520 -3.824 1.00 0.00 C ATOM 380 O ILE A 260 -0.895 -13.648 -4.201 1.00 0.00 O ATOM 381 CB ILE A 260 -2.441 -10.844 -3.281 1.00 0.00 C ATOM 382 CG1 ILE A 260 -3.509 -10.545 -2.229 1.00 0.00 C ATOM 383 CG2 ILE A 260 -3.048 -11.374 -4.582 1.00 0.00 C ATOM 384 CD1 ILE A 260 -4.386 -9.367 -2.656 1.00 0.00 C ATOM 0 H ILE A 260 -0.504 -10.101 -1.907 1.00 0.00 H new ATOM 0 HA ILE A 260 -1.941 -12.579 -2.198 1.00 0.00 H new ATOM 0 HB ILE A 260 -1.950 -9.899 -3.516 1.00 0.00 H new ATOM 0 HG12 ILE A 260 -4.130 -11.428 -2.075 1.00 0.00 H new ATOM 0 HG13 ILE A 260 -3.032 -10.320 -1.275 1.00 0.00 H new ATOM 0 HG21 ILE A 260 -3.795 -10.670 -4.949 1.00 0.00 H new ATOM 0 HG22 ILE A 260 -2.263 -11.492 -5.329 1.00 0.00 H new ATOM 0 HG23 ILE A 260 -3.520 -12.339 -4.397 1.00 0.00 H new ATOM 0 HD11 ILE A 260 -5.137 -9.176 -1.890 1.00 0.00 H new ATOM 0 HD12 ILE A 260 -3.766 -8.480 -2.786 1.00 0.00 H new ATOM 0 HD13 ILE A 260 -4.881 -9.604 -3.598 1.00 0.00 H new ATOM 396 N VAL A 261 0.446 -11.830 -4.301 1.00 0.00 N ATOM 397 CA VAL A 261 1.267 -12.356 -5.378 1.00 0.00 C ATOM 398 C VAL A 261 2.089 -13.538 -4.857 1.00 0.00 C ATOM 399 O VAL A 261 2.566 -14.358 -5.638 1.00 0.00 O ATOM 400 CB VAL A 261 2.131 -11.242 -5.970 1.00 0.00 C ATOM 401 CG1 VAL A 261 3.297 -11.821 -6.775 1.00 0.00 C ATOM 402 CG2 VAL A 261 1.291 -10.294 -6.829 1.00 0.00 C ATOM 0 H VAL A 261 0.727 -10.910 -3.961 1.00 0.00 H new ATOM 0 HA VAL A 261 0.640 -12.728 -6.189 1.00 0.00 H new ATOM 0 HB VAL A 261 2.547 -10.666 -5.143 1.00 0.00 H new ATOM 0 HG11 VAL A 261 3.896 -11.008 -7.185 1.00 0.00 H new ATOM 0 HG12 VAL A 261 3.918 -12.436 -6.124 1.00 0.00 H new ATOM 0 HG13 VAL A 261 2.909 -12.432 -7.590 1.00 0.00 H new ATOM 0 HG21 VAL A 261 1.930 -9.511 -7.238 1.00 0.00 H new ATOM 0 HG22 VAL A 261 0.833 -10.852 -7.646 1.00 0.00 H new ATOM 0 HG23 VAL A 261 0.511 -9.842 -6.216 1.00 0.00 H new ATOM 412 N GLU A 262 2.228 -13.585 -3.540 1.00 0.00 N ATOM 413 CA GLU A 262 2.907 -14.697 -2.899 1.00 0.00 C ATOM 414 C GLU A 262 1.974 -15.906 -2.807 1.00 0.00 C ATOM 415 O GLU A 262 2.385 -17.035 -3.075 1.00 0.00 O ATOM 416 CB GLU A 262 3.426 -14.300 -1.516 1.00 0.00 C ATOM 417 CG GLU A 262 4.663 -13.406 -1.631 1.00 0.00 C ATOM 418 CD GLU A 262 5.186 -13.013 -0.248 1.00 0.00 C ATOM 419 OE1 GLU A 262 4.505 -12.096 0.351 1.00 0.00 O ATOM 420 OE2 GLU A 262 6.194 -13.567 0.213 1.00 0.00 O ATOM 0 H GLU A 262 1.882 -12.870 -2.900 1.00 0.00 H new ATOM 0 HA GLU A 262 3.768 -14.971 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 262 2.644 -13.776 -0.967 1.00 0.00 H new ATOM 0 HB3 GLU A 262 3.672 -15.195 -0.945 1.00 0.00 H new ATOM 0 HG2 GLU A 262 5.444 -13.929 -2.184 1.00 0.00 H new ATOM 0 HG3 GLU A 262 4.416 -12.509 -2.199 1.00 0.00 H new ATOM 428 N LEU A 263 0.735 -15.630 -2.428 1.00 0.00 N ATOM 429 CA LEU A 263 -0.211 -16.692 -2.132 1.00 0.00 C ATOM 430 C LEU A 263 -0.730 -17.289 -3.441 1.00 0.00 C ATOM 431 O LEU A 263 -0.961 -18.493 -3.530 1.00 0.00 O ATOM 432 CB LEU A 263 -1.320 -16.179 -1.209 1.00 0.00 C ATOM 433 CG LEU A 263 -0.900 -15.846 0.224 1.00 0.00 C ATOM 434 CD1 LEU A 263 -1.960 -14.992 0.921 1.00 0.00 C ATOM 435 CD2 LEU A 263 -0.578 -17.118 1.011 1.00 0.00 C ATOM 0 H LEU A 263 0.364 -14.686 -2.319 1.00 0.00 H new ATOM 0 HA LEU A 263 0.281 -17.498 -1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 263 -1.753 -15.284 -1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 263 -2.109 -16.930 -1.170 1.00 0.00 H new ATOM 0 HG LEU A 263 0.014 -15.254 0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 263 -1.637 -14.769 1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 263 -2.096 -14.061 0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 263 -2.904 -15.536 0.951 1.00 0.00 H new ATOM 0 HD21 LEU A 263 -0.282 -16.853 2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 263 -1.460 -17.758 1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 263 0.238 -17.651 0.523 1.00 0.00 H new ATOM 447 N ILE A 264 -0.896 -16.419 -4.427 1.00 0.00 N ATOM 448 CA ILE A 264 -1.390 -16.844 -5.725 1.00 0.00 C ATOM 449 C ILE A 264 -0.656 -18.116 -6.154 1.00 0.00 C ATOM 450 O ILE A 264 -1.284 -19.139 -6.422 1.00 0.00 O ATOM 451 CB ILE A 264 -1.286 -15.702 -6.738 1.00 0.00 C ATOM 452 CG1 ILE A 264 -2.495 -14.770 -6.640 1.00 0.00 C ATOM 453 CG2 ILE A 264 -1.092 -16.242 -8.155 1.00 0.00 C ATOM 454 CD1 ILE A 264 -2.288 -13.512 -7.485 1.00 0.00 C ATOM 0 H ILE A 264 -0.697 -15.421 -4.352 1.00 0.00 H new ATOM 0 HA ILE A 264 -2.450 -17.092 -5.667 1.00 0.00 H new ATOM 0 HB ILE A 264 -0.403 -15.110 -6.496 1.00 0.00 H new ATOM 0 HG12 ILE A 264 -3.390 -15.294 -6.975 1.00 0.00 H new ATOM 0 HG13 ILE A 264 -2.660 -14.490 -5.599 1.00 0.00 H new ATOM 0 HG21 ILE A 264 -1.021 -15.410 -8.855 1.00 0.00 H new ATOM 0 HG22 ILE A 264 -0.176 -16.831 -8.198 1.00 0.00 H new ATOM 0 HG23 ILE A 264 -1.941 -16.871 -8.424 1.00 0.00 H new ATOM 0 HD11 ILE A 264 -3.162 -12.867 -7.397 1.00 0.00 H new ATOM 0 HD12 ILE A 264 -1.406 -12.978 -7.132 1.00 0.00 H new ATOM 0 HD13 ILE A 264 -2.148 -13.794 -8.529 1.00 0.00 H new ATOM 466 N PRO A 265 0.699 -18.007 -6.209 1.00 0.00 N ATOM 467 CA PRO A 265 1.536 -19.177 -6.414 1.00 0.00 C ATOM 468 C PRO A 265 1.621 -20.019 -5.140 1.00 0.00 C ATOM 469 O PRO A 265 2.681 -20.112 -4.522 1.00 0.00 O ATOM 470 CB PRO A 265 2.883 -18.625 -6.851 1.00 0.00 C ATOM 471 CG PRO A 265 2.892 -17.163 -6.431 1.00 0.00 C ATOM 472 CD PRO A 265 1.467 -16.771 -6.079 1.00 0.00 C ATOM 0 HA PRO A 265 1.135 -19.855 -7.167 1.00 0.00 H new ATOM 0 HB2 PRO A 265 3.700 -19.171 -6.380 1.00 0.00 H new ATOM 0 HB3 PRO A 265 3.014 -18.722 -7.929 1.00 0.00 H new ATOM 0 HG2 PRO A 265 3.551 -17.016 -5.575 1.00 0.00 H new ATOM 0 HG3 PRO A 265 3.272 -16.536 -7.238 1.00 0.00 H new ATOM 0 HD2 PRO A 265 1.405 -16.371 -5.067 1.00 0.00 H new ATOM 0 HD3 PRO A 265 1.091 -15.999 -6.751 1.00 0.00 H new ATOM 480 N SER A 266 0.491 -20.611 -4.784 1.00 0.00 N ATOM 481 CA SER A 266 0.430 -21.464 -3.607 1.00 0.00 C ATOM 482 C SER A 266 -0.990 -21.999 -3.422 1.00 0.00 C ATOM 483 O SER A 266 -1.221 -23.203 -3.517 1.00 0.00 O ATOM 484 CB SER A 266 0.880 -20.708 -2.357 1.00 0.00 C ATOM 485 OG SER A 266 0.150 -21.106 -1.200 1.00 0.00 O ATOM 0 H SER A 266 -0.390 -20.518 -5.289 1.00 0.00 H new ATOM 0 HA SER A 266 1.110 -22.303 -3.756 1.00 0.00 H new ATOM 0 HB2 SER A 266 1.943 -20.881 -2.192 1.00 0.00 H new ATOM 0 HB3 SER A 266 0.752 -19.637 -2.515 1.00 0.00 H new ATOM 0 HG SER A 266 0.468 -20.601 -0.423 1.00 0.00 H new ATOM 491 N THR A 267 -1.907 -21.077 -3.160 1.00 0.00 N ATOM 492 CA THR A 267 -3.285 -21.447 -2.892 1.00 0.00 C ATOM 493 C THR A 267 -4.225 -20.759 -3.884 1.00 0.00 C ATOM 494 O THR A 267 -4.037 -19.588 -4.212 1.00 0.00 O ATOM 495 CB THR A 267 -3.591 -21.110 -1.432 1.00 0.00 C ATOM 496 OG1 THR A 267 -2.575 -21.791 -0.700 1.00 0.00 O ATOM 497 CG2 THR A 267 -4.893 -21.748 -0.943 1.00 0.00 C ATOM 0 H THR A 267 -1.721 -20.075 -3.128 1.00 0.00 H new ATOM 0 HA THR A 267 -3.441 -22.517 -3.033 1.00 0.00 H new ATOM 0 HB THR A 267 -3.651 -20.028 -1.314 1.00 0.00 H new ATOM 0 HG1 THR A 267 -1.712 -21.353 -0.853 1.00 0.00 H new ATOM 0 HG21 THR A 267 -5.062 -21.477 0.099 1.00 0.00 H new ATOM 0 HG22 THR A 267 -5.724 -21.390 -1.551 1.00 0.00 H new ATOM 0 HG23 THR A 267 -4.821 -22.832 -1.029 1.00 0.00 H new HETATM 505 N NH2 A 268 -5.217 -21.514 -4.333 1.00 0.00 N TER 508 NH2 A 268