USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 1 MET CE :methyl -163:sc= 0 (180deg=-0.104) USER MOD Single : A 1 MET N :NH3+ 140:sc= 0.00605 (180deg=-0.616) USER MOD Single : A 5 MET CE :methyl -152:sc= -0.222 (180deg=-1.26) USER MOD Single : A 8 SER OG : rot 27:sc= 0.425 USER MOD Single : A 21 THR OG1 : rot -41:sc= 0.445 USER MOD Single : A 23 SER OG : rot 49:sc= 0.422 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.293 -13.199 7.122 1.00 0.00 N ATOM 2 CA MET A 1 -13.674 -11.905 6.684 1.00 0.00 C ATOM 3 C MET A 1 -12.984 -11.205 7.866 1.00 0.00 C ATOM 4 O MET A 1 -13.311 -11.462 9.008 1.00 0.00 O ATOM 5 CB MET A 1 -14.819 -11.035 6.130 1.00 0.00 C ATOM 6 CG MET A 1 -15.854 -10.724 7.220 1.00 0.00 C ATOM 7 SD MET A 1 -17.145 -9.655 6.536 1.00 0.00 S ATOM 8 CE MET A 1 -17.412 -8.638 8.009 1.00 0.00 C ATOM 0 H1 MET A 1 -15.216 -13.317 6.657 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.669 -13.989 6.859 1.00 0.00 H new ATOM 0 H3 MET A 1 -14.423 -13.190 8.154 1.00 0.00 H new ATOM 0 HA MET A 1 -12.910 -12.075 5.926 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.413 -10.104 5.733 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.303 -11.551 5.301 1.00 0.00 H new ATOM 0 HG2 MET A 1 -16.293 -11.649 7.595 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.372 -10.234 8.066 1.00 0.00 H new ATOM 0 HE1 MET A 1 -18.363 -8.113 7.921 1.00 0.00 H new ATOM 0 HE2 MET A 1 -17.429 -9.275 8.893 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.604 -7.912 8.101 1.00 0.00 H new ATOM 20 N ASP A 2 -12.041 -10.327 7.575 1.00 0.00 N ATOM 21 CA ASP A 2 -11.284 -9.562 8.629 1.00 0.00 C ATOM 22 C ASP A 2 -10.494 -10.507 9.553 1.00 0.00 C ATOM 23 O ASP A 2 -11.060 -11.209 10.373 1.00 0.00 O ATOM 24 CB ASP A 2 -12.327 -8.751 9.416 1.00 0.00 C ATOM 25 CG ASP A 2 -12.993 -7.718 8.500 1.00 0.00 C ATOM 26 OD1 ASP A 2 -12.441 -6.641 8.354 1.00 0.00 O ATOM 27 OD2 ASP A 2 -14.042 -8.024 7.959 1.00 0.00 O ATOM 0 H ASP A 2 -11.758 -10.104 6.621 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.545 -8.904 8.173 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.081 -9.420 9.831 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.849 -8.248 10.257 1.00 0.00 H new ATOM 32 N ARG A 3 -9.186 -10.530 9.423 1.00 0.00 N ATOM 33 CA ARG A 3 -8.351 -11.428 10.285 1.00 0.00 C ATOM 34 C ARG A 3 -7.437 -10.613 11.212 1.00 0.00 C ATOM 35 O ARG A 3 -6.330 -10.264 10.841 1.00 0.00 O ATOM 36 CB ARG A 3 -7.535 -12.281 9.302 1.00 0.00 C ATOM 37 CG ARG A 3 -6.881 -13.453 10.042 1.00 0.00 C ATOM 38 CD ARG A 3 -5.359 -13.265 10.064 1.00 0.00 C ATOM 39 NE ARG A 3 -4.838 -14.382 10.904 1.00 0.00 N ATOM 40 CZ ARG A 3 -4.211 -14.129 12.025 1.00 0.00 C ATOM 41 NH1 ARG A 3 -4.885 -13.679 13.053 1.00 0.00 N ATOM 42 NH2 ARG A 3 -2.919 -14.328 12.109 1.00 0.00 N ATOM 0 H ARG A 3 -8.661 -9.964 8.756 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.963 -12.046 10.942 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.182 -12.656 8.509 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.770 -11.669 8.825 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.265 -13.512 11.061 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.134 -14.393 9.551 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.943 -13.303 9.057 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.088 -12.297 10.485 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.971 -15.348 10.604 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.891 -13.528 12.977 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.404 -13.479 13.930 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -2.404 -14.679 11.302 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -2.428 -14.132 12.981 1.00 0.00 H new ATOM 56 N GLU A 4 -7.899 -10.315 12.411 1.00 0.00 N ATOM 57 CA GLU A 4 -7.089 -9.523 13.403 1.00 0.00 C ATOM 58 C GLU A 4 -6.474 -8.276 12.743 1.00 0.00 C ATOM 59 O GLU A 4 -5.291 -8.016 12.870 1.00 0.00 O ATOM 60 CB GLU A 4 -5.994 -10.481 13.893 1.00 0.00 C ATOM 61 CG GLU A 4 -6.577 -11.484 14.898 1.00 0.00 C ATOM 62 CD GLU A 4 -5.543 -11.792 15.985 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.646 -12.576 15.719 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.669 -11.239 17.066 1.00 0.00 O ATOM 0 H GLU A 4 -8.820 -10.593 12.749 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.705 -9.159 14.226 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.561 -11.014 13.046 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.188 -9.915 14.359 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.482 -11.076 15.349 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.863 -12.402 14.385 1.00 0.00 H new ATOM 71 N MET A 5 -7.285 -7.518 12.034 1.00 0.00 N ATOM 72 CA MET A 5 -6.815 -6.276 11.329 1.00 0.00 C ATOM 73 C MET A 5 -5.737 -6.618 10.278 1.00 0.00 C ATOM 74 O MET A 5 -4.778 -5.887 10.099 1.00 0.00 O ATOM 75 CB MET A 5 -6.268 -5.346 12.425 1.00 0.00 C ATOM 76 CG MET A 5 -7.091 -4.053 12.476 1.00 0.00 C ATOM 77 SD MET A 5 -6.818 -3.084 10.969 1.00 0.00 S ATOM 78 CE MET A 5 -5.086 -2.650 11.264 1.00 0.00 C ATOM 0 H MET A 5 -8.278 -7.715 11.912 1.00 0.00 H new ATOM 0 HA MET A 5 -7.624 -5.792 10.782 1.00 0.00 H new ATOM 0 HB2 MET A 5 -6.305 -5.849 13.392 1.00 0.00 H new ATOM 0 HB3 MET A 5 -5.222 -5.113 12.227 1.00 0.00 H new ATOM 0 HG2 MET A 5 -8.150 -4.290 12.579 1.00 0.00 H new ATOM 0 HG3 MET A 5 -6.809 -3.467 13.351 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.859 -1.704 10.773 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.913 -2.553 12.336 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.441 -3.431 10.861 1.00 0.00 H new ATOM 88 N ALA A 6 -5.895 -7.726 9.581 1.00 0.00 N ATOM 89 CA ALA A 6 -4.891 -8.129 8.536 1.00 0.00 C ATOM 90 C ALA A 6 -4.955 -7.183 7.325 1.00 0.00 C ATOM 91 O ALA A 6 -3.931 -6.800 6.785 1.00 0.00 O ATOM 92 CB ALA A 6 -5.258 -9.557 8.123 1.00 0.00 C ATOM 0 H ALA A 6 -6.679 -8.369 9.692 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.874 -8.076 8.924 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.560 -9.906 7.362 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.205 -10.212 8.992 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.271 -9.570 7.720 1.00 0.00 H new ATOM 98 N ALA A 7 -6.144 -6.808 6.901 1.00 0.00 N ATOM 99 CA ALA A 7 -6.288 -5.885 5.730 1.00 0.00 C ATOM 100 C ALA A 7 -7.729 -5.360 5.632 1.00 0.00 C ATOM 101 O ALA A 7 -8.529 -5.841 4.850 1.00 0.00 O ATOM 102 CB ALA A 7 -5.920 -6.710 4.495 1.00 0.00 C ATOM 0 H ALA A 7 -7.025 -7.106 7.321 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.643 -5.012 5.826 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.006 -6.089 3.604 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.895 -7.069 4.589 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.596 -7.561 4.411 1.00 0.00 H new ATOM 108 N SER A 8 -8.058 -4.372 6.425 1.00 0.00 N ATOM 109 CA SER A 8 -9.440 -3.794 6.400 1.00 0.00 C ATOM 110 C SER A 8 -9.361 -2.265 6.294 1.00 0.00 C ATOM 111 O SER A 8 -8.768 -1.617 7.137 1.00 0.00 O ATOM 112 CB SER A 8 -10.105 -4.234 7.711 1.00 0.00 C ATOM 113 OG SER A 8 -9.308 -3.831 8.821 1.00 0.00 O ATOM 0 H SER A 8 -7.424 -3.936 7.095 1.00 0.00 H new ATOM 0 HA SER A 8 -10.018 -4.140 5.543 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.100 -3.795 7.789 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.232 -5.316 7.718 1.00 0.00 H new ATOM 0 HG SER A 8 -8.789 -3.035 8.579 1.00 0.00 H new ATOM 119 N ALA A 9 -9.953 -1.705 5.254 1.00 0.00 N ATOM 120 CA ALA A 9 -9.944 -0.219 5.017 1.00 0.00 C ATOM 121 C ALA A 9 -8.511 0.245 4.715 1.00 0.00 C ATOM 122 O ALA A 9 -8.205 0.609 3.596 1.00 0.00 O ATOM 123 CB ALA A 9 -10.518 0.447 6.278 1.00 0.00 C ATOM 0 H ALA A 9 -10.455 -2.234 4.541 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.553 0.059 4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.528 1.529 6.145 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.535 0.092 6.446 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.898 0.193 7.138 1.00 0.00 H new ATOM 129 N GLY A 10 -7.632 0.215 5.692 1.00 0.00 N ATOM 130 CA GLY A 10 -6.216 0.630 5.472 1.00 0.00 C ATOM 131 C GLY A 10 -5.337 -0.610 5.229 1.00 0.00 C ATOM 132 O GLY A 10 -4.128 -0.528 5.342 1.00 0.00 O ATOM 0 H GLY A 10 -7.844 -0.084 6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.154 1.303 4.617 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.851 1.181 6.339 1.00 0.00 H new ATOM 136 N GLY A 11 -5.919 -1.747 4.892 1.00 0.00 N ATOM 137 CA GLY A 11 -5.111 -2.982 4.637 1.00 0.00 C ATOM 138 C GLY A 11 -4.230 -2.770 3.405 1.00 0.00 C ATOM 139 O GLY A 11 -3.034 -2.996 3.453 1.00 0.00 O ATOM 0 H GLY A 11 -6.926 -1.867 4.784 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.492 -3.210 5.505 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.771 -3.836 4.483 1.00 0.00 H new ATOM 143 N ALA A 12 -4.818 -2.330 2.311 1.00 0.00 N ATOM 144 CA ALA A 12 -4.026 -2.086 1.059 1.00 0.00 C ATOM 145 C ALA A 12 -2.894 -1.085 1.345 1.00 0.00 C ATOM 146 O ALA A 12 -1.776 -1.269 0.900 1.00 0.00 O ATOM 147 CB ALA A 12 -5.015 -1.507 0.044 1.00 0.00 C ATOM 0 H ALA A 12 -5.815 -2.129 2.233 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.565 -2.999 0.683 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.498 -1.306 -0.894 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.818 -2.223 -0.130 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.434 -0.579 0.433 1.00 0.00 H new ATOM 153 N VAL A 13 -3.180 -0.041 2.097 1.00 0.00 N ATOM 154 CA VAL A 13 -2.129 0.977 2.436 1.00 0.00 C ATOM 155 C VAL A 13 -1.005 0.285 3.228 1.00 0.00 C ATOM 156 O VAL A 13 0.162 0.544 3.003 1.00 0.00 O ATOM 157 CB VAL A 13 -2.824 2.053 3.291 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.829 3.160 3.660 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.984 2.681 2.508 1.00 0.00 C ATOM 0 H VAL A 13 -4.101 0.149 2.491 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.686 1.428 1.548 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.202 1.578 4.197 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.332 3.915 4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.003 2.732 4.228 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.444 3.621 2.750 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.468 3.440 3.122 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.601 3.141 1.597 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.708 1.909 2.248 1.00 0.00 H new ATOM 169 N PHE A 14 -1.360 -0.598 4.141 1.00 0.00 N ATOM 170 CA PHE A 14 -0.328 -1.327 4.950 1.00 0.00 C ATOM 171 C PHE A 14 0.533 -2.214 4.035 1.00 0.00 C ATOM 172 O PHE A 14 1.730 -2.312 4.228 1.00 0.00 O ATOM 173 CB PHE A 14 -1.103 -2.180 5.963 1.00 0.00 C ATOM 174 CG PHE A 14 -0.352 -2.202 7.274 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.692 -3.116 7.468 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.698 -1.309 8.294 1.00 0.00 C ATOM 177 CE1 PHE A 14 1.388 -3.136 8.682 1.00 0.00 C ATOM 178 CE2 PHE A 14 -0.003 -1.329 9.509 1.00 0.00 C ATOM 179 CZ PHE A 14 1.040 -2.243 9.703 1.00 0.00 C ATOM 0 H PHE A 14 -2.326 -0.844 4.359 1.00 0.00 H new ATOM 0 HA PHE A 14 0.347 -0.637 5.456 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.103 -1.772 6.110 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.225 -3.194 5.584 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.960 -3.805 6.681 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.502 -0.604 8.144 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.193 -3.840 8.831 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.271 -0.640 10.296 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.576 -2.259 10.640 1.00 0.00 H new ATOM 189 N VAL A 15 -0.065 -2.845 3.044 1.00 0.00 N ATOM 190 CA VAL A 15 0.720 -3.718 2.102 1.00 0.00 C ATOM 191 C VAL A 15 1.806 -2.860 1.431 1.00 0.00 C ATOM 192 O VAL A 15 2.948 -3.271 1.316 1.00 0.00 O ATOM 193 CB VAL A 15 -0.289 -4.249 1.067 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.429 -5.108 0.019 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.353 -5.108 1.760 1.00 0.00 C ATOM 0 H VAL A 15 -1.064 -2.793 2.847 1.00 0.00 H new ATOM 0 HA VAL A 15 1.213 -4.548 2.607 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.762 -3.395 0.582 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.295 -5.477 -0.707 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.180 -4.506 -0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.913 -5.952 0.510 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.061 -5.478 1.019 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.873 -5.951 2.256 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.882 -4.506 2.498 1.00 0.00 H new ATOM 205 N GLY A 16 1.448 -1.665 1.008 1.00 0.00 N ATOM 206 CA GLY A 16 2.435 -0.748 0.359 1.00 0.00 C ATOM 207 C GLY A 16 3.495 -0.338 1.392 1.00 0.00 C ATOM 208 O GLY A 16 4.662 -0.225 1.067 1.00 0.00 O ATOM 0 H GLY A 16 0.504 -1.287 1.088 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.908 -1.244 -0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.928 0.135 -0.030 1.00 0.00 H new ATOM 212 N LEU A 17 3.090 -0.126 2.630 1.00 0.00 N ATOM 213 CA LEU A 17 4.058 0.267 3.709 1.00 0.00 C ATOM 214 C LEU A 17 5.053 -0.878 3.959 1.00 0.00 C ATOM 215 O LEU A 17 6.239 -0.643 4.115 1.00 0.00 O ATOM 216 CB LEU A 17 3.217 0.527 4.966 1.00 0.00 C ATOM 217 CG LEU A 17 2.577 1.919 4.905 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.540 2.052 6.024 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.656 2.994 5.086 1.00 0.00 C ATOM 0 H LEU A 17 2.121 -0.210 2.938 1.00 0.00 H new ATOM 0 HA LEU A 17 4.633 1.150 3.431 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.441 -0.233 5.055 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.845 0.447 5.854 1.00 0.00 H new ATOM 0 HG LEU A 17 2.094 2.050 3.937 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.084 3.041 5.982 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.769 1.292 5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.028 1.918 6.990 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.197 3.982 5.042 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.142 2.863 6.053 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.397 2.903 4.292 1.00 0.00 H new ATOM 231 N VAL A 18 4.578 -2.107 3.986 1.00 0.00 N ATOM 232 CA VAL A 18 5.483 -3.284 4.211 1.00 0.00 C ATOM 233 C VAL A 18 6.538 -3.324 3.092 1.00 0.00 C ATOM 234 O VAL A 18 7.698 -3.602 3.338 1.00 0.00 O ATOM 235 CB VAL A 18 4.568 -4.523 4.181 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.395 -5.809 4.045 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.761 -4.592 5.482 1.00 0.00 C ATOM 0 H VAL A 18 3.594 -2.345 3.861 1.00 0.00 H new ATOM 0 HA VAL A 18 6.022 -3.235 5.157 1.00 0.00 H new ATOM 0 HB VAL A 18 3.901 -4.437 3.323 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.728 -6.671 4.026 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.971 -5.775 3.120 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.075 -5.896 4.892 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.113 -5.468 5.462 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.443 -4.664 6.330 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.153 -3.693 5.581 1.00 0.00 H new ATOM 247 N LEU A 19 6.136 -3.031 1.872 1.00 0.00 N ATOM 248 CA LEU A 19 7.094 -3.027 0.721 1.00 0.00 C ATOM 249 C LEU A 19 8.126 -1.903 0.924 1.00 0.00 C ATOM 250 O LEU A 19 9.309 -2.099 0.716 1.00 0.00 O ATOM 251 CB LEU A 19 6.227 -2.767 -0.518 1.00 0.00 C ATOM 252 CG LEU A 19 7.024 -3.049 -1.796 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.103 -3.681 -2.844 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.596 -1.739 -2.348 1.00 0.00 C ATOM 0 H LEU A 19 5.175 -2.793 1.627 1.00 0.00 H new ATOM 0 HA LEU A 19 7.650 -3.960 0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.340 -3.399 -0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.882 -1.733 -0.518 1.00 0.00 H new ATOM 0 HG LEU A 19 7.841 -3.733 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.670 -3.882 -3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.697 -4.615 -2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.285 -2.997 -3.070 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.162 -1.944 -3.257 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.780 -1.053 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.253 -1.287 -1.605 1.00 0.00 H new ATOM 266 N LEU A 20 7.675 -0.737 1.338 1.00 0.00 N ATOM 267 CA LEU A 20 8.610 0.413 1.573 1.00 0.00 C ATOM 268 C LEU A 20 9.514 0.115 2.782 1.00 0.00 C ATOM 269 O LEU A 20 10.670 0.501 2.801 1.00 0.00 O ATOM 270 CB LEU A 20 7.715 1.631 1.841 1.00 0.00 C ATOM 271 CG LEU A 20 8.384 2.898 1.295 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.365 2.878 -0.236 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.623 4.130 1.791 1.00 0.00 C ATOM 0 H LEU A 20 6.693 -0.534 1.524 1.00 0.00 H new ATOM 0 HA LEU A 20 9.266 0.590 0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.743 1.490 1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.538 1.735 2.911 1.00 0.00 H new ATOM 0 HG LEU A 20 9.416 2.936 1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.842 3.781 -0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.906 2.002 -0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.334 2.836 -0.587 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.098 5.031 1.403 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.591 4.085 1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.637 4.152 2.881 1.00 0.00 H new ATOM 285 N THR A 21 8.997 -0.574 3.778 1.00 0.00 N ATOM 286 CA THR A 21 9.818 -0.914 4.985 1.00 0.00 C ATOM 287 C THR A 21 10.902 -1.931 4.589 1.00 0.00 C ATOM 288 O THR A 21 12.020 -1.853 5.064 1.00 0.00 O ATOM 289 CB THR A 21 8.832 -1.502 6.011 1.00 0.00 C ATOM 290 OG1 THR A 21 7.998 -0.461 6.508 1.00 0.00 O ATOM 291 CG2 THR A 21 9.586 -2.134 7.187 1.00 0.00 C ATOM 0 H THR A 21 8.036 -0.916 3.804 1.00 0.00 H new ATOM 0 HA THR A 21 10.331 -0.049 5.405 1.00 0.00 H new ATOM 0 HB THR A 21 8.234 -2.269 5.519 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.536 0.344 6.661 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.870 -2.543 7.900 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.230 -2.933 6.819 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.195 -1.375 7.679 1.00 0.00 H new ATOM 299 N LEU A 22 10.578 -2.870 3.719 1.00 0.00 N ATOM 300 CA LEU A 22 11.581 -3.895 3.274 1.00 0.00 C ATOM 301 C LEU A 22 12.778 -3.202 2.604 1.00 0.00 C ATOM 302 O LEU A 22 13.918 -3.524 2.884 1.00 0.00 O ATOM 303 CB LEU A 22 10.832 -4.794 2.280 1.00 0.00 C ATOM 304 CG LEU A 22 11.726 -5.963 1.844 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.908 -7.257 1.814 1.00 0.00 C ATOM 306 CD2 LEU A 22 12.292 -5.690 0.445 1.00 0.00 C ATOM 0 H LEU A 22 9.654 -2.967 3.298 1.00 0.00 H new ATOM 0 HA LEU A 22 11.980 -4.475 4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.920 -5.176 2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.531 -4.213 1.409 1.00 0.00 H new ATOM 0 HG LEU A 22 12.546 -6.067 2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.547 -8.084 1.504 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.510 -7.459 2.808 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.084 -7.150 1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.926 -6.523 0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.472 -5.580 -0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.881 -4.773 0.463 1.00 0.00 H new ATOM 318 N SER A 23 12.525 -2.253 1.731 1.00 0.00 N ATOM 319 CA SER A 23 13.643 -1.526 1.046 1.00 0.00 C ATOM 320 C SER A 23 14.296 -0.533 2.026 1.00 0.00 C ATOM 321 O SER A 23 13.681 -0.153 3.006 1.00 0.00 O ATOM 322 CB SER A 23 13.025 -0.781 -0.150 1.00 0.00 C ATOM 323 OG SER A 23 11.657 -0.467 0.099 1.00 0.00 O ATOM 0 H SER A 23 11.589 -1.950 1.463 1.00 0.00 H new ATOM 0 HA SER A 23 14.417 -2.215 0.708 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.584 0.135 -0.341 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.104 -1.396 -1.047 1.00 0.00 H new ATOM 0 HG SER A 23 11.571 -0.057 0.985 1.00 0.00 H new ATOM 329 N PRO A 24 15.521 -0.141 1.738 1.00 0.00 N ATOM 330 CA PRO A 24 16.253 0.818 2.622 1.00 0.00 C ATOM 331 C PRO A 24 15.705 2.257 2.493 1.00 0.00 C ATOM 332 O PRO A 24 16.432 3.190 2.198 1.00 0.00 O ATOM 333 CB PRO A 24 17.699 0.712 2.136 1.00 0.00 C ATOM 334 CG PRO A 24 17.609 0.247 0.719 1.00 0.00 C ATOM 335 CD PRO A 24 16.337 -0.546 0.583 1.00 0.00 C ATOM 0 HA PRO A 24 16.145 0.582 3.681 1.00 0.00 H new ATOM 0 HB2 PRO A 24 18.207 1.674 2.202 1.00 0.00 H new ATOM 0 HB3 PRO A 24 18.267 0.009 2.745 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.606 1.097 0.036 1.00 0.00 H new ATOM 0 HG3 PRO A 24 18.472 -0.366 0.461 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.831 -0.325 -0.357 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.535 -1.618 0.594 1.00 0.00 H new ATOM 343 N HIS A 25 14.425 2.435 2.726 1.00 0.00 N ATOM 344 CA HIS A 25 13.791 3.789 2.639 1.00 0.00 C ATOM 345 C HIS A 25 12.840 4.007 3.832 1.00 0.00 C ATOM 346 O HIS A 25 11.906 4.786 3.751 1.00 0.00 O ATOM 347 CB HIS A 25 13.017 3.774 1.314 1.00 0.00 C ATOM 348 CG HIS A 25 13.128 5.119 0.651 1.00 0.00 C ATOM 349 ND1 HIS A 25 14.116 5.404 -0.277 1.00 0.00 N ATOM 350 CD2 HIS A 25 12.384 6.267 0.772 1.00 0.00 C ATOM 351 CE1 HIS A 25 13.943 6.677 -0.676 1.00 0.00 C ATOM 352 NE2 HIS A 25 12.901 7.249 -0.067 1.00 0.00 N ATOM 0 H HIS A 25 13.782 1.684 2.977 1.00 0.00 H new ATOM 0 HA HIS A 25 14.522 4.597 2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.414 3.000 0.658 1.00 0.00 H new ATOM 0 HB3 HIS A 25 11.970 3.532 1.495 1.00 0.00 H new ATOM 0 HD2 HIS A 25 11.528 6.389 1.420 1.00 0.00 H new ATOM 0 HE1 HIS A 25 14.570 7.176 -1.400 1.00 0.00 H new ATOM 0 HE2 HIS A 25 12.558 8.202 -0.191 1.00 0.00 H new ATOM 360 N TYR A 26 13.069 3.323 4.934 1.00 0.00 N ATOM 361 CA TYR A 26 12.191 3.474 6.134 1.00 0.00 C ATOM 362 C TYR A 26 13.035 3.762 7.383 1.00 0.00 C ATOM 363 O TYR A 26 14.249 3.644 7.365 1.00 0.00 O ATOM 364 CB TYR A 26 11.474 2.126 6.266 1.00 0.00 C ATOM 365 CG TYR A 26 10.032 2.343 6.664 1.00 0.00 C ATOM 366 CD1 TYR A 26 9.090 2.729 5.701 1.00 0.00 C ATOM 367 CD2 TYR A 26 9.640 2.157 7.995 1.00 0.00 C ATOM 368 CE1 TYR A 26 7.755 2.928 6.072 1.00 0.00 C ATOM 369 CE2 TYR A 26 8.305 2.357 8.364 1.00 0.00 C ATOM 370 CZ TYR A 26 7.363 2.743 7.404 1.00 0.00 C ATOM 371 OH TYR A 26 6.047 2.941 7.773 1.00 0.00 O ATOM 0 H TYR A 26 13.836 2.661 5.049 1.00 0.00 H new ATOM 0 HA TYR A 26 11.491 4.303 6.033 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.521 1.586 5.321 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.976 1.509 7.011 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.393 2.873 4.675 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.367 1.860 8.736 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.027 3.224 5.331 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.002 2.213 9.390 1.00 0.00 H new ATOM 0 HH TYR A 26 5.947 2.769 8.733 1.00 0.00 H new ATOM 381 N LYS A 27 12.390 4.138 8.463 1.00 0.00 N ATOM 382 CA LYS A 27 13.125 4.440 9.736 1.00 0.00 C ATOM 383 C LYS A 27 12.906 3.333 10.786 1.00 0.00 C ATOM 384 O LYS A 27 13.684 3.282 11.724 1.00 0.00 O ATOM 385 CB LYS A 27 12.579 5.793 10.227 1.00 0.00 C ATOM 386 CG LYS A 27 11.112 5.677 10.673 1.00 0.00 C ATOM 387 CD LYS A 27 10.971 6.100 12.142 1.00 0.00 C ATOM 388 CE LYS A 27 11.191 4.891 13.064 1.00 0.00 C ATOM 389 NZ LYS A 27 10.078 4.928 14.059 1.00 0.00 N ATOM 390 OXT LYS A 27 11.972 2.557 10.644 1.00 0.00 O ATOM 0 H LYS A 27 11.378 4.250 8.518 1.00 0.00 H new ATOM 0 HA LYS A 27 14.201 4.484 9.570 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.186 6.152 11.058 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.661 6.531 9.429 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.482 6.305 10.044 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.766 4.651 10.547 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.695 6.881 12.375 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.981 6.522 12.313 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.178 3.960 12.497 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.160 4.949 13.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.173 4.128 14.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.118 5.820 14.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.166 4.862 13.563 1.00 0.00 H new TER 404 LYS A 27