USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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 Set 1.1: A 32 TYR OH : rot 180:sc=-0.00658 USER MOD Set 1.2: A 40 MET CE :methyl -120:sc= -0.0298 (180deg=-2.83!) USER MOD Single : A 7 MET CE :methyl 143:sc= -0.229 (180deg=-0.819) USER MOD Single : A 9 THR OG1 : rot 112:sc= 1.26 USER MOD Single : A 10 LYS NZ :NH3+ 134:sc= 0.0456 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0397 USER MOD Single : A 31 SER OG : rot 111:sc= 0.29 USER MOD Single : A 33 HIS : no HD1:sc= -0.498 X(o=-0.5,f=0) USER MOD Single : A 35 GLN : amide:sc=-0.00879 K(o=-0.0088,f=-1.3) USER MOD Single : A 36 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.23) USER MOD Single : A 38 ASN : amide:sc= -0.0327 X(o=-0.033,f=-0.14) USER MOD Single : A 41 GLN : amide:sc= -0.399 K(o=-0.4,f=-5.6!) USER MOD Single : A 43 ASN : amide:sc= -0.058 K(o=-0.058,f=-9.8!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -1.17 K(o=-1.2,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 34 N VAL A 6 1.419 1.516 9.924 1.00 0.00 N ATOM 35 CA VAL A 6 1.018 2.697 9.176 1.00 0.00 C ATOM 36 C VAL A 6 1.866 2.844 7.916 1.00 0.00 C ATOM 37 O VAL A 6 3.063 2.561 7.925 1.00 0.00 O ATOM 38 CB VAL A 6 1.120 3.975 10.046 1.00 0.00 C ATOM 39 CG1 VAL A 6 2.553 4.223 10.500 1.00 0.00 C ATOM 40 CG2 VAL A 6 0.565 5.185 9.309 1.00 0.00 C ATOM 0 HA VAL A 6 -0.025 2.570 8.885 1.00 0.00 H new ATOM 0 HB VAL A 6 0.512 3.816 10.937 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.591 5.127 11.108 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.900 3.374 11.089 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.195 4.346 9.628 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.649 6.068 9.943 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.131 5.343 8.391 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.483 5.013 9.064 1.00 0.00 H new ATOM 50 N MET A 7 1.231 3.253 6.829 1.00 0.00 N ATOM 51 CA MET A 7 1.923 3.435 5.564 1.00 0.00 C ATOM 52 C MET A 7 1.707 4.847 5.038 1.00 0.00 C ATOM 53 O MET A 7 0.580 5.241 4.735 1.00 0.00 O ATOM 54 CB MET A 7 1.430 2.405 4.541 1.00 0.00 C ATOM 55 CG MET A 7 2.085 2.526 3.174 1.00 0.00 C ATOM 56 SD MET A 7 1.497 1.278 2.009 1.00 0.00 S ATOM 57 CE MET A 7 -0.250 1.668 1.941 1.00 0.00 C ATOM 0 H MET A 7 0.234 3.466 6.798 1.00 0.00 H new ATOM 0 HA MET A 7 2.991 3.287 5.726 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.612 1.404 4.932 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.351 2.511 4.426 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.888 3.518 2.768 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.166 2.435 3.284 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.616 1.523 0.925 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.796 1.013 2.620 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.403 2.706 2.237 1.00 0.00 H new ATOM 67 N ALA A 8 2.788 5.609 4.948 1.00 0.00 N ATOM 68 CA ALA A 8 2.727 6.963 4.421 1.00 0.00 C ATOM 69 C ALA A 8 2.985 6.945 2.920 1.00 0.00 C ATOM 70 O ALA A 8 4.043 6.505 2.465 1.00 0.00 O ATOM 71 CB ALA A 8 3.736 7.857 5.127 1.00 0.00 C ATOM 0 H ALA A 8 3.720 5.310 5.234 1.00 0.00 H new ATOM 0 HA ALA A 8 1.731 7.368 4.602 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.676 8.866 4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.515 7.883 6.194 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.741 7.463 4.974 1.00 0.00 H new ATOM 77 N THR A 9 2.018 7.404 2.149 1.00 0.00 N ATOM 78 CA THR A 9 2.129 7.358 0.703 1.00 0.00 C ATOM 79 C THR A 9 2.597 8.689 0.128 1.00 0.00 C ATOM 80 O THR A 9 2.861 9.643 0.861 1.00 0.00 O ATOM 81 CB THR A 9 0.792 6.971 0.046 1.00 0.00 C ATOM 82 OG1 THR A 9 -0.234 7.902 0.418 1.00 0.00 O ATOM 83 CG2 THR A 9 0.377 5.564 0.441 1.00 0.00 C ATOM 0 H THR A 9 1.150 7.811 2.497 1.00 0.00 H new ATOM 0 HA THR A 9 2.874 6.595 0.478 1.00 0.00 H new ATOM 0 HB THR A 9 0.929 7.000 -1.035 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.497 8.429 -0.365 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.571 5.316 -0.037 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.141 4.856 0.120 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.262 5.509 1.524 1.00 0.00 H new ATOM 91 N LYS A 10 2.701 8.718 -1.196 1.00 0.00 N ATOM 92 CA LYS A 10 3.058 9.906 -1.970 1.00 0.00 C ATOM 93 C LYS A 10 2.299 11.143 -1.491 1.00 0.00 C ATOM 94 O LYS A 10 2.862 12.232 -1.378 1.00 0.00 O ATOM 95 CB LYS A 10 2.702 9.635 -3.432 1.00 0.00 C ATOM 96 CG LYS A 10 2.980 10.788 -4.377 1.00 0.00 C ATOM 97 CD LYS A 10 2.742 10.372 -5.819 1.00 0.00 C ATOM 98 CE LYS A 10 1.300 9.947 -6.027 1.00 0.00 C ATOM 99 NZ LYS A 10 1.038 9.522 -7.423 1.00 0.00 N ATOM 0 H LYS A 10 2.536 7.896 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 10 4.123 10.103 -1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.260 8.762 -3.772 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.644 9.380 -3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.338 11.632 -4.127 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.010 11.124 -4.256 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.981 11.201 -6.485 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.409 9.550 -6.080 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.063 9.127 -5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.638 10.774 -5.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.498 8.633 -7.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.491 10.258 -7.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.942 9.376 -7.917 1.00 0.00 H new ATOM 113 N ASP A 11 1.018 10.949 -1.201 1.00 0.00 N ATOM 114 CA ASP A 11 0.114 12.039 -0.844 1.00 0.00 C ATOM 115 C ASP A 11 0.523 12.690 0.472 1.00 0.00 C ATOM 116 O ASP A 11 0.151 13.826 0.755 1.00 0.00 O ATOM 117 CB ASP A 11 -1.317 11.507 -0.706 1.00 0.00 C ATOM 118 CG ASP A 11 -1.679 10.492 -1.773 1.00 0.00 C ATOM 119 OD1 ASP A 11 -1.322 9.302 -1.607 1.00 0.00 O ATOM 120 OD2 ASP A 11 -2.325 10.871 -2.771 1.00 0.00 O ATOM 0 H ASP A 11 0.575 10.030 -1.206 1.00 0.00 H new ATOM 0 HA ASP A 11 0.166 12.785 -1.637 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.435 11.050 0.277 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.015 12.342 -0.756 1.00 0.00 H new ATOM 125 N GLY A 12 1.283 11.961 1.278 1.00 0.00 N ATOM 126 CA GLY A 12 1.636 12.438 2.599 1.00 0.00 C ATOM 127 C GLY A 12 0.645 11.963 3.639 1.00 0.00 C ATOM 128 O GLY A 12 0.769 12.269 4.823 1.00 0.00 O ATOM 0 H GLY A 12 1.662 11.045 1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.635 12.088 2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.670 13.527 2.597 1.00 0.00 H new ATOM 132 N ARG A 13 -0.347 11.206 3.184 1.00 0.00 N ATOM 133 CA ARG A 13 -1.369 10.670 4.067 1.00 0.00 C ATOM 134 C ARG A 13 -0.874 9.396 4.737 1.00 0.00 C ATOM 135 O ARG A 13 -0.154 8.600 4.129 1.00 0.00 O ATOM 136 CB ARG A 13 -2.662 10.395 3.289 1.00 0.00 C ATOM 137 CG ARG A 13 -2.489 9.415 2.140 1.00 0.00 C ATOM 138 CD ARG A 13 -3.780 9.223 1.357 1.00 0.00 C ATOM 139 NE ARG A 13 -3.569 8.440 0.139 1.00 0.00 N ATOM 140 CZ ARG A 13 -4.548 7.892 -0.578 1.00 0.00 C ATOM 141 NH1 ARG A 13 -5.816 8.046 -0.214 1.00 0.00 N ATOM 142 NH2 ARG A 13 -4.261 7.206 -1.677 1.00 0.00 N ATOM 0 H ARG A 13 -0.463 10.950 2.203 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.581 11.410 4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.413 10.006 3.976 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.046 11.337 2.897 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.709 9.776 1.470 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.155 8.454 2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.516 8.723 1.987 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.194 10.197 1.095 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.610 8.305 -0.181 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.045 8.587 0.620 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.561 7.623 -0.768 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.291 7.099 -1.972 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.011 6.786 -2.226 1.00 0.00 H new ATOM 156 N MET A 14 -1.248 9.214 5.989 1.00 0.00 N ATOM 157 CA MET A 14 -0.872 8.024 6.728 1.00 0.00 C ATOM 158 C MET A 14 -2.010 7.019 6.708 1.00 0.00 C ATOM 159 O MET A 14 -3.020 7.195 7.393 1.00 0.00 O ATOM 160 CB MET A 14 -0.503 8.380 8.167 1.00 0.00 C ATOM 161 CG MET A 14 0.742 9.242 8.274 1.00 0.00 C ATOM 162 SD MET A 14 1.143 9.681 9.977 1.00 0.00 S ATOM 163 CE MET A 14 2.703 10.531 9.739 1.00 0.00 C ATOM 0 H MET A 14 -1.814 9.878 6.517 1.00 0.00 H new ATOM 0 HA MET A 14 0.001 7.578 6.251 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.339 8.904 8.630 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.350 7.461 8.733 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.585 8.711 7.832 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.599 10.153 7.693 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.085 10.867 10.703 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.421 9.851 9.281 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.552 11.392 9.088 1.00 0.00 H new ATOM 173 N ILE A 15 -1.860 5.987 5.897 1.00 0.00 N ATOM 174 CA ILE A 15 -2.878 4.959 5.777 1.00 0.00 C ATOM 175 C ILE A 15 -2.711 3.920 6.879 1.00 0.00 C ATOM 176 O ILE A 15 -1.622 3.369 7.065 1.00 0.00 O ATOM 177 CB ILE A 15 -2.819 4.265 4.395 1.00 0.00 C ATOM 178 CG1 ILE A 15 -3.009 5.296 3.276 1.00 0.00 C ATOM 179 CG2 ILE A 15 -3.871 3.164 4.296 1.00 0.00 C ATOM 180 CD1 ILE A 15 -2.919 4.715 1.880 1.00 0.00 C ATOM 0 H ILE A 15 -1.039 5.839 5.310 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.850 5.442 5.877 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.838 3.805 4.282 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.981 5.774 3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.255 6.076 3.383 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.811 2.690 3.316 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.692 2.419 5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.863 3.595 4.430 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.064 5.508 1.146 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.938 4.263 1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.691 3.956 1.751 1.00 0.00 H new ATOM 192 N LEU A 16 -3.783 3.676 7.619 1.00 0.00 N ATOM 193 CA LEU A 16 -3.760 2.699 8.696 1.00 0.00 C ATOM 194 C LEU A 16 -3.845 1.294 8.123 1.00 0.00 C ATOM 195 O LEU A 16 -4.788 0.958 7.407 1.00 0.00 O ATOM 196 CB LEU A 16 -4.904 2.933 9.693 1.00 0.00 C ATOM 197 CG LEU A 16 -4.810 4.213 10.539 1.00 0.00 C ATOM 198 CD1 LEU A 16 -3.437 4.336 11.184 1.00 0.00 C ATOM 199 CD2 LEU A 16 -5.131 5.449 9.708 1.00 0.00 C ATOM 0 H LEU A 16 -4.681 4.143 7.492 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.820 2.814 9.235 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.843 2.955 9.140 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.952 2.078 10.368 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.554 4.143 11.332 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.394 5.249 11.777 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.260 3.475 11.829 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.672 4.372 10.408 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.056 6.338 10.334 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.424 5.526 8.882 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.143 5.368 9.312 1.00 0.00 H new ATOM 211 N THR A 17 -2.851 0.483 8.437 1.00 0.00 N ATOM 212 CA THR A 17 -2.764 -0.861 7.901 1.00 0.00 C ATOM 213 C THR A 17 -2.703 -1.880 9.031 1.00 0.00 C ATOM 214 O THR A 17 -2.351 -1.541 10.158 1.00 0.00 O ATOM 215 CB THR A 17 -1.513 -1.020 7.001 1.00 0.00 C ATOM 216 OG1 THR A 17 -0.325 -0.673 7.730 1.00 0.00 O ATOM 217 CG2 THR A 17 -1.613 -0.147 5.756 1.00 0.00 C ATOM 0 H THR A 17 -2.088 0.735 9.065 1.00 0.00 H new ATOM 0 HA THR A 17 -3.656 -1.037 7.300 1.00 0.00 H new ATOM 0 HB THR A 17 -1.461 -2.064 6.692 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.458 -0.780 7.150 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.720 -0.281 5.145 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.493 -0.434 5.180 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.697 0.899 6.051 1.00 0.00 H new ATOM 225 N ASP A 18 -3.055 -3.122 8.736 1.00 0.00 N ATOM 226 CA ASP A 18 -2.850 -4.211 9.686 1.00 0.00 C ATOM 227 C ASP A 18 -1.363 -4.555 9.719 1.00 0.00 C ATOM 228 O ASP A 18 -0.879 -5.299 10.571 1.00 0.00 O ATOM 229 CB ASP A 18 -3.683 -5.433 9.291 1.00 0.00 C ATOM 230 CG ASP A 18 -3.631 -6.539 10.326 1.00 0.00 C ATOM 231 OD1 ASP A 18 -4.277 -6.400 11.384 1.00 0.00 O ATOM 232 OD2 ASP A 18 -2.946 -7.557 10.082 1.00 0.00 O ATOM 0 H ASP A 18 -3.481 -3.403 7.853 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.174 -3.900 10.679 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.719 -5.128 9.143 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.325 -5.818 8.336 1.00 0.00 H new ATOM 237 N GLY A 19 -0.658 -3.995 8.747 1.00 0.00 N ATOM 238 CA GLY A 19 0.791 -4.055 8.691 1.00 0.00 C ATOM 239 C GLY A 19 1.243 -4.949 7.576 1.00 0.00 C ATOM 240 O GLY A 19 0.411 -5.676 7.029 1.00 0.00 O ATOM 0 H GLY A 19 -1.080 -3.484 7.972 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.196 -3.053 8.547 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.181 -4.423 9.640 1.00 0.00 H new ATOM 244 N LYS A 20 2.530 -4.895 7.195 1.00 0.00 N ATOM 245 CA LYS A 20 3.048 -5.949 6.336 1.00 0.00 C ATOM 246 C LYS A 20 2.521 -5.833 4.908 1.00 0.00 C ATOM 247 O LYS A 20 1.578 -6.522 4.522 1.00 0.00 O ATOM 248 CB LYS A 20 2.806 -7.344 6.927 1.00 0.00 C ATOM 249 CG LYS A 20 3.430 -7.505 8.308 1.00 0.00 C ATOM 250 CD LYS A 20 3.498 -8.956 8.756 1.00 0.00 C ATOM 251 CE LYS A 20 4.512 -9.746 7.944 1.00 0.00 C ATOM 252 NZ LYS A 20 4.901 -11.008 8.625 1.00 0.00 N ATOM 0 H LYS A 20 3.195 -4.168 7.457 1.00 0.00 H new ATOM 0 HA LYS A 20 4.128 -5.812 6.286 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.733 -7.527 6.992 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.218 -8.097 6.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.436 -7.084 8.299 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.851 -6.932 9.033 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.764 -8.999 9.812 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.514 -9.415 8.656 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.093 -9.976 6.964 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.399 -9.135 7.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.593 -11.519 8.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.324 -10.788 9.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.059 -11.602 8.762 1.00 0.00 H new ATOM 266 N PRO A 21 3.097 -4.916 4.119 1.00 0.00 N ATOM 267 CA PRO A 21 2.681 -4.703 2.741 1.00 0.00 C ATOM 268 C PRO A 21 3.303 -5.717 1.785 1.00 0.00 C ATOM 269 O PRO A 21 4.529 -5.818 1.673 1.00 0.00 O ATOM 270 CB PRO A 21 3.185 -3.290 2.445 1.00 0.00 C ATOM 271 CG PRO A 21 4.378 -3.108 3.323 1.00 0.00 C ATOM 272 CD PRO A 21 4.192 -4.013 4.516 1.00 0.00 C ATOM 0 HA PRO A 21 1.606 -4.822 2.608 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.449 -3.178 1.393 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.419 -2.545 2.662 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.293 -3.360 2.787 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.469 -2.069 3.638 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.103 -4.567 4.741 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.935 -3.445 5.410 1.00 0.00 H new ATOM 280 N GLU A 22 2.455 -6.479 1.116 1.00 0.00 N ATOM 281 CA GLU A 22 2.911 -7.437 0.128 1.00 0.00 C ATOM 282 C GLU A 22 3.133 -6.731 -1.196 1.00 0.00 C ATOM 283 O GLU A 22 2.190 -6.452 -1.938 1.00 0.00 O ATOM 284 CB GLU A 22 1.891 -8.566 -0.038 1.00 0.00 C ATOM 285 CG GLU A 22 2.297 -9.617 -1.059 1.00 0.00 C ATOM 286 CD GLU A 22 3.453 -10.479 -0.596 1.00 0.00 C ATOM 287 OE1 GLU A 22 4.611 -10.014 -0.642 1.00 0.00 O ATOM 288 OE2 GLU A 22 3.212 -11.638 -0.193 1.00 0.00 O ATOM 0 H GLU A 22 1.443 -6.451 1.241 1.00 0.00 H new ATOM 0 HA GLU A 22 3.851 -7.874 0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.739 -9.050 0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.934 -8.137 -0.334 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.440 -10.255 -1.276 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.570 -9.123 -1.991 1.00 0.00 H new ATOM 295 N ILE A 23 4.378 -6.409 -1.472 1.00 0.00 N ATOM 296 CA ILE A 23 4.714 -5.735 -2.702 1.00 0.00 C ATOM 297 C ILE A 23 4.865 -6.753 -3.818 1.00 0.00 C ATOM 298 O ILE A 23 5.822 -7.529 -3.835 1.00 0.00 O ATOM 299 CB ILE A 23 6.011 -4.913 -2.568 1.00 0.00 C ATOM 300 CG1 ILE A 23 5.917 -3.972 -1.362 1.00 0.00 C ATOM 301 CG2 ILE A 23 6.270 -4.125 -3.847 1.00 0.00 C ATOM 302 CD1 ILE A 23 7.144 -3.106 -1.166 1.00 0.00 C ATOM 0 H ILE A 23 5.171 -6.604 -0.861 1.00 0.00 H new ATOM 0 HA ILE A 23 3.904 -5.044 -2.936 1.00 0.00 H new ATOM 0 HB ILE A 23 6.847 -5.595 -2.409 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.045 -3.329 -1.482 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.755 -4.565 -0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.189 -3.549 -3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.370 -4.815 -4.685 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.436 -3.448 -4.032 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.003 -2.467 -0.294 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.017 -3.741 -1.014 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.296 -2.486 -2.049 1.00 0.00 H new ATOM 314 N ASP A 24 3.905 -6.761 -4.727 1.00 0.00 N ATOM 315 CA ASP A 24 3.945 -7.650 -5.874 1.00 0.00 C ATOM 316 C ASP A 24 5.062 -7.214 -6.801 1.00 0.00 C ATOM 317 O ASP A 24 5.004 -6.140 -7.400 1.00 0.00 O ATOM 318 CB ASP A 24 2.608 -7.647 -6.615 1.00 0.00 C ATOM 319 CG ASP A 24 1.578 -8.549 -5.970 1.00 0.00 C ATOM 320 OD1 ASP A 24 0.844 -8.090 -5.069 1.00 0.00 O ATOM 321 OD2 ASP A 24 1.485 -9.725 -6.376 1.00 0.00 O ATOM 0 H ASP A 24 3.084 -6.157 -4.691 1.00 0.00 H new ATOM 0 HA ASP A 24 4.131 -8.667 -5.529 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.221 -6.629 -6.652 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.768 -7.965 -7.645 1.00 0.00 H new ATOM 326 N ASP A 25 6.074 -8.058 -6.911 1.00 0.00 N ATOM 327 CA ASP A 25 7.325 -7.681 -7.555 1.00 0.00 C ATOM 328 C ASP A 25 7.174 -7.601 -9.067 1.00 0.00 C ATOM 329 O ASP A 25 7.885 -6.845 -9.728 1.00 0.00 O ATOM 330 CB ASP A 25 8.419 -8.690 -7.190 1.00 0.00 C ATOM 331 CG ASP A 25 9.795 -8.264 -7.662 1.00 0.00 C ATOM 332 OD1 ASP A 25 10.334 -7.275 -7.126 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.356 -8.928 -8.557 1.00 0.00 O ATOM 0 H ASP A 25 6.055 -9.016 -6.561 1.00 0.00 H new ATOM 0 HA ASP A 25 7.605 -6.691 -7.196 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.437 -8.824 -6.108 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.174 -9.658 -7.627 1.00 0.00 H new ATOM 338 N ASP A 26 6.239 -8.368 -9.611 1.00 0.00 N ATOM 339 CA ASP A 26 6.081 -8.442 -11.056 1.00 0.00 C ATOM 340 C ASP A 26 5.202 -7.309 -11.580 1.00 0.00 C ATOM 341 O ASP A 26 5.600 -6.574 -12.482 1.00 0.00 O ATOM 342 CB ASP A 26 5.503 -9.796 -11.478 1.00 0.00 C ATOM 343 CG ASP A 26 5.462 -9.958 -12.983 1.00 0.00 C ATOM 344 OD1 ASP A 26 6.532 -10.191 -13.585 1.00 0.00 O ATOM 345 OD2 ASP A 26 4.365 -9.858 -13.571 1.00 0.00 O ATOM 0 H ASP A 26 5.585 -8.942 -9.079 1.00 0.00 H new ATOM 0 HA ASP A 26 7.073 -8.335 -11.495 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.103 -10.596 -11.045 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.495 -9.900 -11.076 1.00 0.00 H new ATOM 350 N THR A 27 4.017 -7.158 -11.000 1.00 0.00 N ATOM 351 CA THR A 27 3.066 -6.151 -11.465 1.00 0.00 C ATOM 352 C THR A 27 3.377 -4.773 -10.870 1.00 0.00 C ATOM 353 O THR A 27 3.122 -3.744 -11.498 1.00 0.00 O ATOM 354 CB THR A 27 1.603 -6.555 -11.148 1.00 0.00 C ATOM 355 OG1 THR A 27 0.696 -5.544 -11.594 1.00 0.00 O ATOM 356 CG2 THR A 27 1.401 -6.795 -9.664 1.00 0.00 C ATOM 0 H THR A 27 3.691 -7.716 -10.211 1.00 0.00 H new ATOM 0 HA THR A 27 3.173 -6.091 -12.548 1.00 0.00 H new ATOM 0 HB THR A 27 1.401 -7.485 -11.679 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.223 -5.815 -11.388 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.364 -7.076 -9.479 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.060 -7.598 -9.332 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.634 -5.884 -9.113 1.00 0.00 H new ATOM 364 N GLY A 28 3.957 -4.756 -9.673 1.00 0.00 N ATOM 365 CA GLY A 28 4.301 -3.496 -9.040 1.00 0.00 C ATOM 366 C GLY A 28 3.181 -2.951 -8.175 1.00 0.00 C ATOM 367 O GLY A 28 3.101 -1.747 -7.931 1.00 0.00 O ATOM 0 H GLY A 28 4.194 -5.588 -9.133 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.193 -3.633 -8.429 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.550 -2.764 -9.808 1.00 0.00 H new ATOM 371 N LEU A 29 2.314 -3.841 -7.713 1.00 0.00 N ATOM 372 CA LEU A 29 1.199 -3.449 -6.862 1.00 0.00 C ATOM 373 C LEU A 29 1.520 -3.768 -5.407 1.00 0.00 C ATOM 374 O LEU A 29 2.117 -4.799 -5.111 1.00 0.00 O ATOM 375 CB LEU A 29 -0.087 -4.171 -7.279 1.00 0.00 C ATOM 376 CG LEU A 29 -0.488 -4.014 -8.749 1.00 0.00 C ATOM 377 CD1 LEU A 29 -1.811 -4.717 -9.011 1.00 0.00 C ATOM 378 CD2 LEU A 29 -0.574 -2.546 -9.136 1.00 0.00 C ATOM 0 H LEU A 29 2.361 -4.840 -7.913 1.00 0.00 H new ATOM 0 HA LEU A 29 1.044 -2.376 -6.973 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.028 -5.233 -7.064 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.905 -3.807 -6.657 1.00 0.00 H new ATOM 0 HG LEU A 29 0.282 -4.478 -9.366 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.085 -4.598 -10.059 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.711 -5.778 -8.780 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.586 -4.280 -8.382 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.860 -2.462 -10.184 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.320 -2.049 -8.515 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.396 -2.073 -8.986 1.00 0.00 H new ATOM 390 N VAL A 30 1.141 -2.880 -4.508 1.00 0.00 N ATOM 391 CA VAL A 30 1.377 -3.094 -3.089 1.00 0.00 C ATOM 392 C VAL A 30 0.103 -3.579 -2.408 1.00 0.00 C ATOM 393 O VAL A 30 -0.799 -2.792 -2.122 1.00 0.00 O ATOM 394 CB VAL A 30 1.880 -1.814 -2.389 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.199 -2.085 -0.926 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.104 -1.260 -3.104 1.00 0.00 C ATOM 0 H VAL A 30 0.669 -2.004 -4.732 1.00 0.00 H new ATOM 0 HA VAL A 30 2.153 -3.854 -3.002 1.00 0.00 H new ATOM 0 HB VAL A 30 1.085 -1.070 -2.433 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.552 -1.168 -0.455 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.301 -2.433 -0.416 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.974 -2.849 -0.858 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.445 -0.358 -2.596 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.900 -2.005 -3.093 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.845 -1.020 -4.135 1.00 0.00 H new ATOM 406 N SER A 31 0.031 -4.880 -2.182 1.00 0.00 N ATOM 407 CA SER A 31 -1.127 -5.496 -1.553 1.00 0.00 C ATOM 408 C SER A 31 -0.995 -5.435 -0.035 1.00 0.00 C ATOM 409 O SER A 31 -0.157 -6.116 0.549 1.00 0.00 O ATOM 410 CB SER A 31 -1.244 -6.951 -2.010 1.00 0.00 C ATOM 411 OG SER A 31 -1.189 -7.044 -3.424 1.00 0.00 O ATOM 0 H SER A 31 0.771 -5.538 -2.428 1.00 0.00 H new ATOM 0 HA SER A 31 -2.025 -4.953 -1.847 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.438 -7.540 -1.571 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.181 -7.375 -1.650 1.00 0.00 H new ATOM 0 HG SER A 31 -0.349 -7.473 -3.691 1.00 0.00 H new ATOM 417 N TYR A 32 -1.807 -4.615 0.606 1.00 0.00 N ATOM 418 CA TYR A 32 -1.693 -4.434 2.045 1.00 0.00 C ATOM 419 C TYR A 32 -2.980 -4.827 2.750 1.00 0.00 C ATOM 420 O TYR A 32 -4.040 -4.919 2.131 1.00 0.00 O ATOM 421 CB TYR A 32 -1.323 -2.984 2.386 1.00 0.00 C ATOM 422 CG TYR A 32 -2.403 -1.971 2.073 1.00 0.00 C ATOM 423 CD1 TYR A 32 -2.608 -1.524 0.776 1.00 0.00 C ATOM 424 CD2 TYR A 32 -3.206 -1.453 3.078 1.00 0.00 C ATOM 425 CE1 TYR A 32 -3.586 -0.594 0.489 1.00 0.00 C ATOM 426 CE2 TYR A 32 -4.182 -0.518 2.801 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.368 -0.092 1.504 1.00 0.00 C ATOM 428 OH TYR A 32 -5.326 0.853 1.222 1.00 0.00 O ATOM 0 H TYR A 32 -2.545 -4.069 0.162 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.896 -5.088 2.398 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.082 -2.924 3.447 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.420 -2.714 1.839 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.992 -1.910 -0.022 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.065 -1.787 4.095 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.737 -0.262 -0.527 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.797 -0.122 3.596 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.792 1.103 2.047 1.00 0.00 H new ATOM 438 N HIS A 33 -2.874 -5.072 4.047 1.00 0.00 N ATOM 439 CA HIS A 33 -4.037 -5.403 4.851 1.00 0.00 C ATOM 440 C HIS A 33 -4.623 -4.141 5.460 1.00 0.00 C ATOM 441 O HIS A 33 -3.926 -3.386 6.142 1.00 0.00 O ATOM 442 CB HIS A 33 -3.688 -6.401 5.961 1.00 0.00 C ATOM 443 CG HIS A 33 -3.298 -7.757 5.466 1.00 0.00 C ATOM 444 ND1 HIS A 33 -2.235 -8.464 5.980 1.00 0.00 N ATOM 445 CD2 HIS A 33 -3.847 -8.548 4.516 1.00 0.00 C ATOM 446 CE1 HIS A 33 -2.144 -9.629 5.367 1.00 0.00 C ATOM 447 NE2 HIS A 33 -3.112 -9.705 4.473 1.00 0.00 N ATOM 0 H HIS A 33 -1.995 -5.048 4.564 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.773 -5.870 4.197 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.870 -5.994 6.556 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.546 -6.502 6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.705 -8.312 3.904 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.404 -10.390 5.563 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.285 -10.495 3.852 1.00 0.00 H new ATOM 456 N ASP A 34 -5.899 -3.917 5.196 1.00 0.00 N ATOM 457 CA ASP A 34 -6.613 -2.752 5.703 1.00 0.00 C ATOM 458 C ASP A 34 -6.712 -2.786 7.218 1.00 0.00 C ATOM 459 O ASP A 34 -6.564 -3.839 7.838 1.00 0.00 O ATOM 460 CB ASP A 34 -8.040 -2.712 5.155 1.00 0.00 C ATOM 461 CG ASP A 34 -8.137 -2.505 3.658 1.00 0.00 C ATOM 462 OD1 ASP A 34 -7.137 -2.707 2.948 1.00 0.00 O ATOM 463 OD2 ASP A 34 -9.248 -2.157 3.195 1.00 0.00 O ATOM 0 H ASP A 34 -6.472 -4.537 4.624 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.052 -1.874 5.382 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.540 -3.646 5.412 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.584 -1.911 5.655 1.00 0.00 H new ATOM 468 N GLN A 35 -7.002 -1.635 7.802 1.00 0.00 N ATOM 469 CA GLN A 35 -7.351 -1.570 9.215 1.00 0.00 C ATOM 470 C GLN A 35 -8.762 -2.115 9.408 1.00 0.00 C ATOM 471 O GLN A 35 -9.158 -2.488 10.512 1.00 0.00 O ATOM 472 CB GLN A 35 -7.228 -0.132 9.744 1.00 0.00 C ATOM 473 CG GLN A 35 -8.055 0.901 8.987 1.00 0.00 C ATOM 474 CD GLN A 35 -9.396 1.192 9.640 1.00 0.00 C ATOM 475 OE1 GLN A 35 -10.406 0.558 9.334 1.00 0.00 O ATOM 476 NE2 GLN A 35 -9.414 2.158 10.546 1.00 0.00 N ATOM 0 H GLN A 35 -7.003 -0.735 7.323 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.655 -2.183 9.788 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.527 -0.119 10.792 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.180 0.165 9.708 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.486 1.828 8.912 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.223 0.547 7.970 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.556 2.661 10.773 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.286 2.399 11.017 1.00 0.00 H new ATOM 485 N GLN A 36 -9.503 -2.179 8.303 1.00 0.00 N ATOM 486 CA GLN A 36 -10.841 -2.749 8.293 1.00 0.00 C ATOM 487 C GLN A 36 -10.760 -4.271 8.157 1.00 0.00 C ATOM 488 O GLN A 36 -11.740 -4.985 8.370 1.00 0.00 O ATOM 489 CB GLN A 36 -11.650 -2.146 7.140 1.00 0.00 C ATOM 490 CG GLN A 36 -13.129 -2.497 7.167 1.00 0.00 C ATOM 491 CD GLN A 36 -13.819 -2.019 8.427 1.00 0.00 C ATOM 492 OE1 GLN A 36 -13.918 -2.746 9.414 1.00 0.00 O ATOM 493 NE2 GLN A 36 -14.297 -0.788 8.403 1.00 0.00 N ATOM 0 H GLN A 36 -9.190 -1.837 7.394 1.00 0.00 H new ATOM 0 HA GLN A 36 -11.342 -2.514 9.232 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.545 -1.061 7.165 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -11.224 -2.486 6.196 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -13.619 -2.056 6.299 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -13.244 -3.578 7.082 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -14.194 -0.217 7.564 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -14.769 -0.408 9.224 1.00 0.00 H new ATOM 502 N GLY A 37 -9.578 -4.760 7.803 1.00 0.00 N ATOM 503 CA GLY A 37 -9.367 -6.190 7.707 1.00 0.00 C ATOM 504 C GLY A 37 -9.527 -6.721 6.297 1.00 0.00 C ATOM 505 O GLY A 37 -9.932 -7.865 6.107 1.00 0.00 O ATOM 0 H GLY A 37 -8.762 -4.190 7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.366 -6.429 8.067 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.072 -6.700 8.363 1.00 0.00 H new ATOM 509 N ASN A 38 -9.227 -5.893 5.303 1.00 0.00 N ATOM 510 CA ASN A 38 -9.271 -6.336 3.911 1.00 0.00 C ATOM 511 C ASN A 38 -7.858 -6.452 3.365 1.00 0.00 C ATOM 512 O ASN A 38 -6.887 -6.207 4.083 1.00 0.00 O ATOM 513 CB ASN A 38 -10.070 -5.368 3.023 1.00 0.00 C ATOM 514 CG ASN A 38 -11.407 -4.970 3.613 1.00 0.00 C ATOM 515 OD1 ASN A 38 -12.373 -5.733 3.569 1.00 0.00 O ATOM 516 ND2 ASN A 38 -11.487 -3.746 4.111 1.00 0.00 N ATOM 0 H ASN A 38 -8.953 -4.919 5.431 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.770 -7.305 3.893 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -9.476 -4.470 2.852 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -10.235 -5.832 2.050 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -12.374 -3.402 4.478 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -10.661 -3.147 4.128 1.00 0.00 H new ATOM 523 N ALA A 39 -7.745 -6.838 2.107 1.00 0.00 N ATOM 524 CA ALA A 39 -6.460 -6.870 1.430 1.00 0.00 C ATOM 525 C ALA A 39 -6.586 -6.286 0.028 1.00 0.00 C ATOM 526 O ALA A 39 -7.170 -6.907 -0.860 1.00 0.00 O ATOM 527 CB ALA A 39 -5.923 -8.291 1.364 1.00 0.00 C ATOM 0 H ALA A 39 -8.532 -7.135 1.530 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.756 -6.263 2.000 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.960 -8.293 0.853 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.798 -8.680 2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.625 -8.920 0.817 1.00 0.00 H new ATOM 533 N MET A 40 -6.053 -5.091 -0.166 1.00 0.00 N ATOM 534 CA MET A 40 -6.126 -4.432 -1.463 1.00 0.00 C ATOM 535 C MET A 40 -4.784 -3.824 -1.841 1.00 0.00 C ATOM 536 O MET A 40 -3.875 -3.750 -1.020 1.00 0.00 O ATOM 537 CB MET A 40 -7.230 -3.370 -1.490 1.00 0.00 C ATOM 538 CG MET A 40 -7.159 -2.341 -0.371 1.00 0.00 C ATOM 539 SD MET A 40 -8.433 -1.073 -0.540 1.00 0.00 S ATOM 540 CE MET A 40 -8.220 -0.165 0.989 1.00 0.00 C ATOM 0 H MET A 40 -5.566 -4.558 0.554 1.00 0.00 H new ATOM 0 HA MET A 40 -6.377 -5.192 -2.203 1.00 0.00 H new ATOM 0 HB2 MET A 40 -7.189 -2.848 -2.446 1.00 0.00 H new ATOM 0 HB3 MET A 40 -8.197 -3.871 -1.442 1.00 0.00 H new ATOM 0 HG2 MET A 40 -7.271 -2.842 0.591 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.176 -1.870 -0.373 1.00 0.00 H new ATOM 0 HE1 MET A 40 -9.145 -0.200 1.565 1.00 0.00 H new ATOM 0 HE2 MET A 40 -7.414 -0.614 1.569 1.00 0.00 H new ATOM 0 HE3 MET A 40 -7.972 0.872 0.765 1.00 0.00 H new ATOM 550 N GLN A 41 -4.671 -3.388 -3.088 1.00 0.00 N ATOM 551 CA GLN A 41 -3.390 -2.976 -3.642 1.00 0.00 C ATOM 552 C GLN A 41 -3.324 -1.473 -3.896 1.00 0.00 C ATOM 553 O GLN A 41 -4.334 -0.836 -4.190 1.00 0.00 O ATOM 554 CB GLN A 41 -3.114 -3.707 -4.964 1.00 0.00 C ATOM 555 CG GLN A 41 -3.214 -5.226 -4.878 1.00 0.00 C ATOM 556 CD GLN A 41 -4.598 -5.761 -5.208 1.00 0.00 C ATOM 557 OE1 GLN A 41 -5.614 -5.099 -4.992 1.00 0.00 O ATOM 558 NE2 GLN A 41 -4.641 -6.973 -5.739 1.00 0.00 N ATOM 0 H GLN A 41 -5.454 -3.311 -3.737 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.635 -3.235 -2.900 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.818 -3.351 -5.716 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.116 -3.440 -5.311 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.489 -5.669 -5.561 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.940 -5.544 -3.872 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.777 -7.489 -5.902 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.539 -7.391 -5.985 1.00 0.00 H new ATOM 567 N ILE A 42 -2.126 -0.921 -3.757 1.00 0.00 N ATOM 568 CA ILE A 42 -1.828 0.424 -4.235 1.00 0.00 C ATOM 569 C ILE A 42 -0.688 0.346 -5.246 1.00 0.00 C ATOM 570 O ILE A 42 -0.199 -0.741 -5.547 1.00 0.00 O ATOM 571 CB ILE A 42 -1.419 1.407 -3.111 1.00 0.00 C ATOM 572 CG1 ILE A 42 -0.057 1.030 -2.534 1.00 0.00 C ATOM 573 CG2 ILE A 42 -2.468 1.434 -2.012 1.00 0.00 C ATOM 574 CD1 ILE A 42 0.647 2.190 -1.874 1.00 0.00 C ATOM 0 H ILE A 42 -1.337 -1.389 -3.312 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.746 0.809 -4.680 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.347 2.405 -3.544 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.186 0.229 -1.806 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.573 0.637 -3.332 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.160 2.131 -1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.423 1.754 -2.429 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.574 0.437 -1.586 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.609 1.858 -1.484 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.806 2.983 -2.605 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.035 2.569 -1.055 1.00 0.00 H new ATOM 586 N ASN A 43 -0.269 1.485 -5.770 1.00 0.00 N ATOM 587 CA ASN A 43 0.837 1.520 -6.720 1.00 0.00 C ATOM 588 C ASN A 43 2.163 1.610 -5.974 1.00 0.00 C ATOM 589 O ASN A 43 2.251 2.269 -4.937 1.00 0.00 O ATOM 590 CB ASN A 43 0.684 2.725 -7.648 1.00 0.00 C ATOM 591 CG ASN A 43 1.547 2.648 -8.898 1.00 0.00 C ATOM 592 OD1 ASN A 43 2.612 2.036 -8.909 1.00 0.00 O ATOM 593 ND2 ASN A 43 1.090 3.288 -9.961 1.00 0.00 N ATOM 0 H ASN A 43 -0.674 2.396 -5.557 1.00 0.00 H new ATOM 0 HA ASN A 43 0.824 0.605 -7.313 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.361 2.814 -7.944 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.938 3.631 -7.097 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.627 3.284 -10.828 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.201 3.785 -9.914 1.00 0.00 H new ATOM 600 N ARG A 44 3.189 0.950 -6.501 1.00 0.00 N ATOM 601 CA ARG A 44 4.528 1.009 -5.919 1.00 0.00 C ATOM 602 C ARG A 44 5.089 2.427 -6.049 1.00 0.00 C ATOM 603 O ARG A 44 5.938 2.847 -5.266 1.00 0.00 O ATOM 604 CB ARG A 44 5.454 -0.005 -6.610 1.00 0.00 C ATOM 605 CG ARG A 44 6.795 -0.197 -5.917 1.00 0.00 C ATOM 606 CD ARG A 44 7.652 -1.238 -6.630 1.00 0.00 C ATOM 607 NE ARG A 44 7.994 -0.825 -7.989 1.00 0.00 N ATOM 608 CZ ARG A 44 8.299 -1.667 -8.978 1.00 0.00 C ATOM 609 NH1 ARG A 44 8.366 -2.972 -8.760 1.00 0.00 N ATOM 610 NH2 ARG A 44 8.550 -1.197 -10.190 1.00 0.00 N ATOM 0 H ARG A 44 3.120 0.365 -7.334 1.00 0.00 H new ATOM 0 HA ARG A 44 4.468 0.752 -4.861 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.945 -0.967 -6.664 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.631 0.321 -7.635 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.328 0.753 -5.885 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.631 -0.506 -4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.566 -1.407 -6.061 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.117 -2.187 -6.663 1.00 0.00 H new ATOM 0 HE ARG A 44 8.000 0.174 -8.196 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.183 -3.343 -7.828 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.600 -3.605 -9.524 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.510 -0.193 -10.366 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.783 -1.839 -10.948 1.00 0.00 H new ATOM 624 N ASP A 45 4.602 3.162 -7.044 1.00 0.00 N ATOM 625 CA ASP A 45 4.971 4.564 -7.221 1.00 0.00 C ATOM 626 C ASP A 45 4.284 5.442 -6.180 1.00 0.00 C ATOM 627 O ASP A 45 4.800 6.494 -5.794 1.00 0.00 O ATOM 628 CB ASP A 45 4.580 5.056 -8.618 1.00 0.00 C ATOM 629 CG ASP A 45 5.479 4.529 -9.716 1.00 0.00 C ATOM 630 OD1 ASP A 45 5.430 3.316 -10.004 1.00 0.00 O ATOM 631 OD2 ASP A 45 6.218 5.334 -10.321 1.00 0.00 O ATOM 0 H ASP A 45 3.948 2.809 -7.743 1.00 0.00 H new ATOM 0 HA ASP A 45 6.052 4.635 -7.099 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.552 4.757 -8.826 1.00 0.00 H new ATOM 0 HB3 ASP A 45 4.604 6.146 -8.631 1.00 0.00 H new ATOM 636 N ASP A 46 3.117 4.999 -5.723 1.00 0.00 N ATOM 637 CA ASP A 46 2.298 5.788 -4.807 1.00 0.00 C ATOM 638 C ASP A 46 2.729 5.601 -3.360 1.00 0.00 C ATOM 639 O ASP A 46 2.413 6.428 -2.510 1.00 0.00 O ATOM 640 CB ASP A 46 0.815 5.442 -4.953 1.00 0.00 C ATOM 641 CG ASP A 46 0.144 6.194 -6.087 1.00 0.00 C ATOM 642 OD1 ASP A 46 0.170 5.706 -7.237 1.00 0.00 O ATOM 643 OD2 ASP A 46 -0.428 7.271 -5.834 1.00 0.00 O ATOM 0 H ASP A 46 2.716 4.095 -5.973 1.00 0.00 H new ATOM 0 HA ASP A 46 2.445 6.834 -5.076 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.712 4.370 -5.123 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.300 5.668 -4.019 1.00 0.00 H new ATOM 648 N VAL A 47 3.433 4.518 -3.072 1.00 0.00 N ATOM 649 CA VAL A 47 3.944 4.296 -1.726 1.00 0.00 C ATOM 650 C VAL A 47 5.257 5.060 -1.543 1.00 0.00 C ATOM 651 O VAL A 47 6.068 5.148 -2.468 1.00 0.00 O ATOM 652 CB VAL A 47 4.137 2.790 -1.418 1.00 0.00 C ATOM 653 CG1 VAL A 47 5.227 2.180 -2.282 1.00 0.00 C ATOM 654 CG2 VAL A 47 4.434 2.574 0.054 1.00 0.00 C ATOM 0 H VAL A 47 3.663 3.785 -3.743 1.00 0.00 H new ATOM 0 HA VAL A 47 3.205 4.671 -1.018 1.00 0.00 H new ATOM 0 HB VAL A 47 3.202 2.283 -1.658 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.335 1.123 -2.039 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.959 2.285 -3.333 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.170 2.694 -2.095 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.566 1.509 0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.346 3.107 0.323 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.604 2.951 0.652 1.00 0.00 H new ATOM 664 N SER A 48 5.453 5.640 -0.369 1.00 0.00 N ATOM 665 CA SER A 48 6.606 6.498 -0.145 1.00 0.00 C ATOM 666 C SER A 48 7.378 6.096 1.114 1.00 0.00 C ATOM 667 O SER A 48 8.460 5.513 1.028 1.00 0.00 O ATOM 668 CB SER A 48 6.145 7.958 -0.067 1.00 0.00 C ATOM 669 OG SER A 48 7.242 8.848 0.022 1.00 0.00 O ATOM 0 H SER A 48 4.836 5.534 0.436 1.00 0.00 H new ATOM 0 HA SER A 48 7.293 6.382 -0.984 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.551 8.200 -0.948 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.498 8.090 0.800 1.00 0.00 H new ATOM 0 HG SER A 48 6.912 9.770 0.068 1.00 0.00 H new ATOM 675 N GLN A 49 6.820 6.390 2.280 1.00 0.00 N ATOM 676 CA GLN A 49 7.518 6.146 3.533 1.00 0.00 C ATOM 677 C GLN A 49 6.869 5.034 4.339 1.00 0.00 C ATOM 678 O GLN A 49 5.734 5.159 4.805 1.00 0.00 O ATOM 679 CB GLN A 49 7.594 7.424 4.371 1.00 0.00 C ATOM 680 CG GLN A 49 8.772 8.320 4.011 1.00 0.00 C ATOM 681 CD GLN A 49 10.113 7.718 4.407 1.00 0.00 C ATOM 682 OE1 GLN A 49 10.288 6.495 4.430 1.00 0.00 O ATOM 683 NE2 GLN A 49 11.067 8.576 4.735 1.00 0.00 N ATOM 0 H GLN A 49 5.890 6.796 2.384 1.00 0.00 H new ATOM 0 HA GLN A 49 8.528 5.827 3.277 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.669 7.986 4.245 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.662 7.154 5.425 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.766 8.507 2.937 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.652 9.285 4.503 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.884 9.579 4.703 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.985 8.234 5.019 1.00 0.00 H new ATOM 692 N ILE A 50 7.594 3.936 4.478 1.00 0.00 N ATOM 693 CA ILE A 50 7.178 2.837 5.339 1.00 0.00 C ATOM 694 C ILE A 50 8.210 2.632 6.447 1.00 0.00 C ATOM 695 O ILE A 50 7.893 2.152 7.535 1.00 0.00 O ATOM 696 CB ILE A 50 7.015 1.520 4.540 1.00 0.00 C ATOM 697 CG1 ILE A 50 6.028 1.712 3.387 1.00 0.00 C ATOM 698 CG2 ILE A 50 6.551 0.386 5.448 1.00 0.00 C ATOM 699 CD1 ILE A 50 5.852 0.476 2.529 1.00 0.00 C ATOM 0 H ILE A 50 8.482 3.780 4.001 1.00 0.00 H new ATOM 0 HA ILE A 50 6.211 3.097 5.770 1.00 0.00 H new ATOM 0 HB ILE A 50 7.988 1.252 4.128 1.00 0.00 H new ATOM 0 HG12 ILE A 50 5.059 2.003 3.793 1.00 0.00 H new ATOM 0 HG13 ILE A 50 6.371 2.534 2.759 1.00 0.00 H new ATOM 0 HG21 ILE A 50 6.444 -0.528 4.863 1.00 0.00 H new ATOM 0 HG22 ILE A 50 7.286 0.228 6.237 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.591 0.646 5.893 1.00 0.00 H new ATOM 0 HD11 ILE A 50 5.139 0.685 1.732 1.00 0.00 H new ATOM 0 HD12 ILE A 50 6.811 0.196 2.093 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.479 -0.343 3.144 1.00 0.00 H new