USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 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 Single : A 1 PHE N :NH3+ 168:sc= -0.0449 (180deg=-0.347) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00562 X(o=-0.0056,f=0) USER MOD Single : A 18 GLN : amide:sc= 0.098 K(o=0.098,f=-6.2!) USER MOD Single : A 19 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.429 -17.420 3.855 1.00 0.00 N ATOM 2 CA PHE A 1 -0.134 -17.483 3.200 1.00 0.00 C ATOM 3 C PHE A 1 0.222 -16.142 2.557 1.00 0.00 C ATOM 4 O PHE A 1 0.902 -16.100 1.533 1.00 0.00 O ATOM 5 CB PHE A 1 -0.237 -18.548 2.105 1.00 0.00 C ATOM 6 CG PHE A 1 0.629 -19.784 2.357 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.971 -19.653 2.522 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.054 -21.016 2.415 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.775 -20.800 2.755 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.857 -22.164 2.647 1.00 0.00 C ATOM 11 CZ PHE A 1 2.200 -22.032 2.813 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.739 -18.381 4.104 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.354 -16.846 4.719 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.123 -16.988 3.212 1.00 0.00 H new ATOM 0 HA PHE A 1 0.640 -17.722 3.930 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.278 -18.859 2.011 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.050 -18.104 1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.427 -18.675 2.476 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.013 -21.121 2.285 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.842 -20.695 2.886 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.401 -23.142 2.692 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.810 -22.905 2.991 1.00 0.00 H new ATOM 21 N ASN A 2 -0.254 -15.076 3.185 1.00 0.00 N ATOM 22 CA ASN A 2 0.006 -13.736 2.687 1.00 0.00 C ATOM 23 C ASN A 2 -0.576 -13.598 1.279 1.00 0.00 C ATOM 24 O ASN A 2 -1.695 -13.115 1.110 1.00 0.00 O ATOM 25 CB ASN A 2 1.508 -13.459 2.606 1.00 0.00 C ATOM 26 CG ASN A 2 2.069 -13.070 3.976 1.00 0.00 C ATOM 27 OD1 ASN A 2 1.441 -13.252 5.007 1.00 0.00 O ATOM 28 ND2 ASN A 2 3.280 -12.525 3.930 1.00 0.00 N ATOM 0 H ASN A 2 -0.818 -15.114 4.034 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.455 -13.027 3.374 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.025 -14.344 2.235 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.696 -12.658 1.891 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.740 -12.230 4.792 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.750 -12.401 3.033 1.00 0.00 H new ATOM 35 N ALA A 3 0.208 -14.032 0.303 1.00 0.00 N ATOM 36 CA ALA A 3 -0.216 -13.963 -1.084 1.00 0.00 C ATOM 37 C ALA A 3 -0.312 -12.497 -1.512 1.00 0.00 C ATOM 38 O ALA A 3 -0.484 -11.614 -0.674 1.00 0.00 O ATOM 39 CB ALA A 3 -1.542 -14.708 -1.251 1.00 0.00 C ATOM 0 H ALA A 3 1.135 -14.433 0.446 1.00 0.00 H new ATOM 0 HA ALA A 3 0.514 -14.448 -1.732 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.860 -14.656 -2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.412 -15.751 -0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.300 -14.248 -0.617 1.00 0.00 H new ATOM 45 N PRO A 4 -0.194 -12.280 -2.849 1.00 0.00 N ATOM 46 CA PRO A 4 -0.266 -10.936 -3.398 1.00 0.00 C ATOM 47 C PRO A 4 -1.708 -10.424 -3.406 1.00 0.00 C ATOM 48 O PRO A 4 -2.431 -10.609 -4.385 1.00 0.00 O ATOM 49 CB PRO A 4 0.332 -11.047 -4.790 1.00 0.00 C ATOM 50 CG PRO A 4 0.291 -12.525 -5.146 1.00 0.00 C ATOM 51 CD PRO A 4 0.010 -13.303 -3.870 1.00 0.00 C ATOM 0 HA PRO A 4 0.282 -10.208 -2.801 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.238 -10.457 -5.508 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.354 -10.670 -4.807 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.483 -12.718 -5.889 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.239 -12.839 -5.584 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.871 -13.936 -3.978 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.843 -13.958 -3.614 1.00 0.00 H new ATOM 59 N PHE A 5 -2.084 -9.792 -2.305 1.00 0.00 N ATOM 60 CA PHE A 5 -3.427 -9.251 -2.173 1.00 0.00 C ATOM 61 C PHE A 5 -3.880 -8.587 -3.475 1.00 0.00 C ATOM 62 O PHE A 5 -3.448 -7.482 -3.795 1.00 0.00 O ATOM 63 CB PHE A 5 -3.378 -8.196 -1.066 1.00 0.00 C ATOM 64 CG PHE A 5 -4.218 -8.547 0.164 1.00 0.00 C ATOM 65 CD1 PHE A 5 -5.546 -8.256 0.186 1.00 0.00 C ATOM 66 CD2 PHE A 5 -3.635 -9.148 1.236 1.00 0.00 C ATOM 67 CE1 PHE A 5 -6.325 -8.582 1.327 1.00 0.00 C ATOM 68 CE2 PHE A 5 -4.414 -9.473 2.378 1.00 0.00 C ATOM 69 CZ PHE A 5 -5.742 -9.182 2.399 1.00 0.00 C ATOM 0 H PHE A 5 -1.482 -9.642 -1.495 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.130 -10.051 -1.941 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.342 -8.055 -0.758 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.723 -7.244 -1.470 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.008 -7.777 -0.665 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.580 -9.378 1.219 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.380 -8.354 1.344 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.952 -9.951 3.229 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.334 -9.428 3.268 1.00 0.00 H new ATOM 79 N ASP A 6 -4.748 -9.290 -4.189 1.00 0.00 N ATOM 80 CA ASP A 6 -5.265 -8.781 -5.448 1.00 0.00 C ATOM 81 C ASP A 6 -5.818 -9.945 -6.274 1.00 0.00 C ATOM 82 O ASP A 6 -5.111 -10.511 -7.107 1.00 0.00 O ATOM 83 CB ASP A 6 -4.162 -8.105 -6.264 1.00 0.00 C ATOM 84 CG ASP A 6 -4.424 -8.031 -7.770 1.00 0.00 C ATOM 85 OD1 ASP A 6 -5.571 -8.146 -8.225 1.00 0.00 O ATOM 86 OD2 ASP A 6 -3.375 -7.845 -8.497 1.00 0.00 O ATOM 0 H ASP A 6 -5.106 -10.207 -3.920 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.044 -8.053 -5.223 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.019 -7.093 -5.885 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.228 -8.642 -6.099 1.00 0.00 H new ATOM 92 N VAL A 7 -7.076 -10.267 -6.014 1.00 0.00 N ATOM 93 CA VAL A 7 -7.732 -11.352 -6.723 1.00 0.00 C ATOM 94 C VAL A 7 -8.622 -10.773 -7.825 1.00 0.00 C ATOM 95 O VAL A 7 -9.848 -10.821 -7.726 1.00 0.00 O ATOM 96 CB VAL A 7 -8.500 -12.234 -5.736 1.00 0.00 C ATOM 97 CG1 VAL A 7 -9.184 -13.397 -6.456 1.00 0.00 C ATOM 98 CG2 VAL A 7 -7.579 -12.743 -4.625 1.00 0.00 C ATOM 0 H VAL A 7 -7.659 -9.796 -5.322 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.994 -11.993 -7.205 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.276 -11.623 -5.275 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.722 -14.008 -5.731 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.885 -13.006 -7.194 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.433 -14.007 -6.957 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.149 -13.367 -3.937 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.771 -13.330 -5.062 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.160 -11.895 -4.083 1.00 0.00 H new ATOM 108 N GLY A 8 -7.971 -10.240 -8.847 1.00 0.00 N ATOM 109 CA GLY A 8 -8.689 -9.652 -9.966 1.00 0.00 C ATOM 110 C GLY A 8 -9.094 -8.208 -9.660 1.00 0.00 C ATOM 111 O GLY A 8 -10.092 -7.715 -10.184 1.00 0.00 O ATOM 0 H GLY A 8 -6.955 -10.202 -8.925 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.063 -9.677 -10.858 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.578 -10.244 -10.184 1.00 0.00 H new ATOM 115 N ILE A 9 -8.299 -7.572 -8.812 1.00 0.00 N ATOM 116 CA ILE A 9 -8.563 -6.195 -8.430 1.00 0.00 C ATOM 117 C ILE A 9 -7.607 -5.269 -9.186 1.00 0.00 C ATOM 118 O ILE A 9 -6.390 -5.391 -9.060 1.00 0.00 O ATOM 119 CB ILE A 9 -8.496 -6.040 -6.908 1.00 0.00 C ATOM 120 CG1 ILE A 9 -9.740 -6.629 -6.242 1.00 0.00 C ATOM 121 CG2 ILE A 9 -8.275 -4.577 -6.516 1.00 0.00 C ATOM 122 CD1 ILE A 9 -9.508 -6.849 -4.745 1.00 0.00 C ATOM 0 H ILE A 9 -7.473 -7.984 -8.379 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.576 -5.907 -8.713 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.638 -6.605 -6.544 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.587 -5.959 -6.388 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.997 -7.576 -6.717 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.231 -4.494 -5.430 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.338 -4.223 -6.945 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.099 -3.971 -6.893 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.408 -7.269 -4.295 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.676 -7.539 -4.603 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.275 -5.897 -4.269 1.00 0.00 H new ATOM 134 N LYS A 10 -8.195 -4.362 -9.952 1.00 0.00 N ATOM 135 CA LYS A 10 -7.412 -3.416 -10.728 1.00 0.00 C ATOM 136 C LYS A 10 -7.705 -1.996 -10.239 1.00 0.00 C ATOM 137 O LYS A 10 -8.258 -1.184 -10.978 1.00 0.00 O ATOM 138 CB LYS A 10 -7.659 -3.615 -12.224 1.00 0.00 C ATOM 139 CG LYS A 10 -6.536 -2.991 -13.054 1.00 0.00 C ATOM 140 CD LYS A 10 -6.177 -3.878 -14.246 1.00 0.00 C ATOM 141 CE LYS A 10 -4.669 -3.868 -14.505 1.00 0.00 C ATOM 142 NZ LYS A 10 -3.975 -4.772 -13.561 1.00 0.00 N ATOM 0 H LYS A 10 -9.205 -4.262 -10.052 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.346 -3.591 -10.579 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.731 -4.680 -12.446 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.613 -3.167 -12.501 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.844 -2.007 -13.408 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.656 -2.843 -12.428 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.510 -4.899 -14.057 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.704 -3.530 -15.134 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.468 -4.179 -15.530 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.282 -2.855 -14.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.953 -4.753 -13.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.152 -4.458 -12.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.332 -5.741 -13.683 1.00 0.00 H new ATOM 155 N LEU A 11 -7.322 -1.742 -8.996 1.00 0.00 N ATOM 156 CA LEU A 11 -7.538 -0.434 -8.400 1.00 0.00 C ATOM 157 C LEU A 11 -9.035 -0.221 -8.174 1.00 0.00 C ATOM 158 O LEU A 11 -9.571 0.840 -8.492 1.00 0.00 O ATOM 159 CB LEU A 11 -6.883 0.657 -9.250 1.00 0.00 C ATOM 160 CG LEU A 11 -6.366 1.880 -8.490 1.00 0.00 C ATOM 161 CD1 LEU A 11 -4.904 2.166 -8.841 1.00 0.00 C ATOM 162 CD2 LEU A 11 -7.262 3.095 -8.732 1.00 0.00 C ATOM 0 H LEU A 11 -6.864 -2.419 -8.386 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.057 -0.377 -7.423 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.050 0.214 -9.795 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.606 0.994 -9.993 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.404 1.660 -7.423 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.561 3.040 -8.287 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.291 1.305 -8.575 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.817 2.357 -9.911 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.872 3.950 -8.180 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.280 3.328 -9.797 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.274 2.875 -8.392 1.00 0.00 H new ATOM 174 N SER A 12 -9.670 -1.248 -7.627 1.00 0.00 N ATOM 175 CA SER A 12 -11.097 -1.187 -7.356 1.00 0.00 C ATOM 176 C SER A 12 -11.336 -1.013 -5.854 1.00 0.00 C ATOM 177 O SER A 12 -12.465 -0.780 -5.424 1.00 0.00 O ATOM 178 CB SER A 12 -11.809 -2.442 -7.864 1.00 0.00 C ATOM 179 OG SER A 12 -12.935 -2.124 -8.677 1.00 0.00 O ATOM 0 H SER A 12 -9.223 -2.126 -7.364 1.00 0.00 H new ATOM 0 HA SER A 12 -11.510 -0.329 -7.886 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.108 -3.050 -8.437 1.00 0.00 H new ATOM 0 HB3 SER A 12 -12.133 -3.044 -7.015 1.00 0.00 H new ATOM 0 HG SER A 12 -13.362 -2.951 -8.983 1.00 0.00 H new ATOM 185 N GLY A 13 -10.255 -1.133 -5.097 1.00 0.00 N ATOM 186 CA GLY A 13 -10.334 -0.991 -3.653 1.00 0.00 C ATOM 187 C GLY A 13 -9.651 0.298 -3.191 1.00 0.00 C ATOM 188 O GLY A 13 -10.311 1.212 -2.698 1.00 0.00 O ATOM 0 H GLY A 13 -9.320 -1.327 -5.456 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.378 -0.985 -3.341 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.863 -1.849 -3.173 1.00 0.00 H new ATOM 192 N ALA A 14 -8.338 0.329 -3.364 1.00 0.00 N ATOM 193 CA ALA A 14 -7.559 1.491 -2.971 1.00 0.00 C ATOM 194 C ALA A 14 -6.424 1.703 -3.975 1.00 0.00 C ATOM 195 O ALA A 14 -6.610 2.361 -4.997 1.00 0.00 O ATOM 196 CB ALA A 14 -7.045 1.301 -1.542 1.00 0.00 C ATOM 0 H ALA A 14 -7.794 -0.432 -3.771 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.178 2.388 -2.979 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.461 2.172 -1.247 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.890 1.184 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.418 0.411 -1.496 1.00 0.00 H new ATOM 202 N GLN A 15 -5.274 1.132 -3.648 1.00 0.00 N ATOM 203 CA GLN A 15 -4.109 1.251 -4.510 1.00 0.00 C ATOM 204 C GLN A 15 -3.699 -0.124 -5.041 1.00 0.00 C ATOM 205 O GLN A 15 -4.554 -0.947 -5.368 1.00 0.00 O ATOM 206 CB GLN A 15 -2.949 1.923 -3.773 1.00 0.00 C ATOM 207 CG GLN A 15 -2.031 2.659 -4.751 1.00 0.00 C ATOM 208 CD GLN A 15 -1.947 4.147 -4.409 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.027 4.610 -3.755 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.957 4.870 -4.886 1.00 0.00 N ATOM 0 H GLN A 15 -5.124 0.586 -2.799 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.372 1.883 -5.359 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.339 2.625 -3.037 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.377 1.173 -3.226 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.034 2.219 -4.722 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.404 2.536 -5.768 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.696 4.420 -5.426 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.992 5.874 -4.711 1.00 0.00 H new ATOM 219 N TYR A 16 -2.393 -0.331 -5.111 1.00 0.00 N ATOM 220 CA TYR A 16 -1.860 -1.593 -5.596 1.00 0.00 C ATOM 221 C TYR A 16 -0.752 -2.110 -4.677 1.00 0.00 C ATOM 222 O TYR A 16 0.421 -1.798 -4.876 1.00 0.00 O ATOM 223 CB TYR A 16 -1.266 -1.296 -6.975 1.00 0.00 C ATOM 224 CG TYR A 16 -0.588 0.071 -7.079 1.00 0.00 C ATOM 225 CD1 TYR A 16 -1.330 1.186 -7.413 1.00 0.00 C ATOM 226 CD2 TYR A 16 0.766 0.190 -6.841 1.00 0.00 C ATOM 227 CE1 TYR A 16 -0.692 2.473 -7.510 1.00 0.00 C ATOM 228 CE2 TYR A 16 1.405 1.477 -6.939 1.00 0.00 C ATOM 229 CZ TYR A 16 0.644 2.555 -7.269 1.00 0.00 C ATOM 230 OH TYR A 16 1.247 3.771 -7.361 1.00 0.00 O ATOM 0 H TYR A 16 -1.687 0.354 -4.840 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.641 -2.352 -5.631 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.539 -2.070 -7.221 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.059 -1.355 -7.721 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.389 1.093 -7.602 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.347 -0.683 -6.581 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.262 3.354 -7.768 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.464 1.584 -6.755 1.00 0.00 H new ATOM 0 HH TYR A 16 2.202 3.678 -7.162 1.00 0.00 H new ATOM 240 N GLN A 17 -1.163 -2.892 -3.690 1.00 0.00 N ATOM 241 CA GLN A 17 -0.220 -3.456 -2.740 1.00 0.00 C ATOM 242 C GLN A 17 0.628 -2.348 -2.112 1.00 0.00 C ATOM 243 O GLN A 17 1.673 -2.618 -1.523 1.00 0.00 O ATOM 244 CB GLN A 17 0.664 -4.512 -3.405 1.00 0.00 C ATOM 245 CG GLN A 17 1.066 -5.600 -2.407 1.00 0.00 C ATOM 246 CD GLN A 17 2.148 -6.509 -2.993 1.00 0.00 C ATOM 247 OE1 GLN A 17 1.906 -7.316 -3.876 1.00 0.00 O ATOM 248 NE2 GLN A 17 3.352 -6.334 -2.453 1.00 0.00 N ATOM 0 H GLN A 17 -2.137 -3.148 -3.528 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.784 -3.949 -1.948 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.131 -4.961 -4.243 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.558 -4.039 -3.812 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.431 -5.139 -1.489 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.192 -6.194 -2.140 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.485 -5.640 -1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.142 -6.893 -2.775 1.00 0.00 H new ATOM 257 N GLN A 18 0.146 -1.122 -2.259 1.00 0.00 N ATOM 258 CA GLN A 18 0.845 0.028 -1.714 1.00 0.00 C ATOM 259 C GLN A 18 2.356 -0.131 -1.902 1.00 0.00 C ATOM 260 O GLN A 18 3.108 -0.147 -0.929 1.00 0.00 O ATOM 261 CB GLN A 18 0.495 0.235 -0.239 1.00 0.00 C ATOM 262 CG GLN A 18 1.053 1.563 0.276 1.00 0.00 C ATOM 263 CD GLN A 18 1.302 1.505 1.784 1.00 0.00 C ATOM 264 OE1 GLN A 18 2.335 1.055 2.253 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.300 1.983 2.517 1.00 0.00 N ATOM 0 H GLN A 18 -0.721 -0.901 -2.748 1.00 0.00 H new ATOM 0 HA GLN A 18 0.522 0.916 -2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.588 0.218 -0.113 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.898 -0.587 0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.984 1.795 -0.241 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.353 2.368 0.050 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.538 2.345 2.061 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.369 1.987 3.535 1.00 0.00 H new ATOM 274 N HIS A 19 2.754 -0.245 -3.160 1.00 0.00 N ATOM 275 CA HIS A 19 4.160 -0.403 -3.489 1.00 0.00 C ATOM 276 C HIS A 19 4.676 -1.725 -2.915 1.00 0.00 C ATOM 277 O HIS A 19 4.829 -2.704 -3.643 1.00 0.00 O ATOM 278 CB HIS A 19 4.969 0.805 -3.013 1.00 0.00 C ATOM 279 CG HIS A 19 5.922 1.354 -4.047 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.242 1.658 -3.764 1.00 0.00 N ATOM 281 CD2 HIS A 19 5.734 1.647 -5.366 1.00 0.00 C ATOM 282 CE1 HIS A 19 7.813 2.114 -4.869 1.00 0.00 C ATOM 283 NE2 HIS A 19 6.876 2.107 -5.860 1.00 0.00 N ATOM 0 H HIS A 19 2.127 -0.231 -3.964 1.00 0.00 H new ATOM 0 HA HIS A 19 4.281 -0.444 -4.571 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.280 1.595 -2.713 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.536 0.523 -2.126 1.00 0.00 H new ATOM 0 HD2 HIS A 19 4.812 1.525 -5.915 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.840 2.435 -4.968 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.028 2.406 -6.823 1.00 0.00 H new ATOM 291 N GLY A 20 4.930 -1.709 -1.615 1.00 0.00 N ATOM 292 CA GLY A 20 5.426 -2.893 -0.935 1.00 0.00 C ATOM 293 C GLY A 20 6.530 -2.532 0.061 1.00 0.00 C ATOM 294 O GLY A 20 6.435 -2.860 1.243 1.00 0.00 O ATOM 0 H GLY A 20 4.802 -0.895 -1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.607 -3.386 -0.412 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.810 -3.603 -1.667 1.00 0.00 H new ATOM 298 N ARG A 21 7.550 -1.861 -0.452 1.00 0.00 N ATOM 299 CA ARG A 21 8.670 -1.453 0.378 1.00 0.00 C ATOM 300 C ARG A 21 9.016 -2.553 1.383 1.00 0.00 C ATOM 301 O ARG A 21 9.193 -2.283 2.569 1.00 0.00 O ATOM 302 CB ARG A 21 8.352 -0.162 1.136 1.00 0.00 C ATOM 303 CG ARG A 21 7.120 -0.338 2.024 1.00 0.00 C ATOM 304 CD ARG A 21 6.956 0.849 2.976 1.00 0.00 C ATOM 305 NE ARG A 21 5.523 1.058 3.283 1.00 0.00 N ATOM 306 CZ ARG A 21 5.021 2.189 3.824 1.00 0.00 C ATOM 307 NH1 ARG A 21 5.834 3.225 4.121 1.00 0.00 N ATOM 308 NH2 ARG A 21 3.725 2.267 4.056 1.00 0.00 N ATOM 0 H ARG A 21 7.624 -1.590 -1.432 1.00 0.00 H new ATOM 0 HA ARG A 21 9.521 -1.276 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.207 0.125 1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.181 0.648 0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.230 -0.436 1.402 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.210 -1.260 2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.511 0.667 3.896 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.375 1.748 2.524 1.00 0.00 H new ATOM 0 HE ARG A 21 4.874 0.300 3.073 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.835 3.157 3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.447 4.076 4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.118 1.480 3.827 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.330 3.114 4.464 1.00 0.00 H new ATOM 321 N ALA A 22 9.103 -3.772 0.870 1.00 0.00 N ATOM 322 CA ALA A 22 9.424 -4.916 1.707 1.00 0.00 C ATOM 323 C ALA A 22 10.943 -5.033 1.839 1.00 0.00 C ATOM 324 O ALA A 22 11.481 -4.971 2.945 1.00 0.00 O ATOM 325 CB ALA A 22 8.790 -6.176 1.117 1.00 0.00 C ATOM 0 H ALA A 22 8.957 -3.992 -0.115 1.00 0.00 H new ATOM 0 HA ALA A 22 9.015 -4.786 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.031 -7.033 1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.708 -6.052 1.072 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.178 -6.342 0.112 1.00 0.00 H new ATOM 331 N LEU A 23 11.594 -5.201 0.697 1.00 0.00 N ATOM 332 CA LEU A 23 13.041 -5.329 0.672 1.00 0.00 C ATOM 333 C LEU A 23 13.544 -5.100 -0.755 1.00 0.00 C ATOM 334 O LEU A 23 14.405 -4.255 -0.986 1.00 0.00 O ATOM 335 CB LEU A 23 13.471 -6.670 1.268 1.00 0.00 C ATOM 336 CG LEU A 23 12.637 -7.885 0.859 1.00 0.00 C ATOM 337 CD1 LEU A 23 13.266 -8.605 -0.336 1.00 0.00 C ATOM 338 CD2 LEU A 23 12.419 -8.826 2.045 1.00 0.00 C ATOM 0 H LEU A 23 11.146 -5.251 -0.218 1.00 0.00 H new ATOM 0 HA LEU A 23 13.502 -4.566 1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.508 -6.854 0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.446 -6.587 2.355 1.00 0.00 H new ATOM 0 HG LEU A 23 11.655 -7.534 0.543 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.653 -9.465 -0.606 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.325 -7.921 -1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.268 -8.942 -0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.823 -9.681 1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.383 -9.174 2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.895 -8.295 2.839 1.00 0.00 H new HETATM 350 N NH2 A 224 12.982 -5.870 -1.676 1.00 0.00 N TER 353 NH2 A 224