USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 29 SER OG : rot -30:sc= 0.181 USER MOD Set 1.2: A 31 SER OG : rot 58:sc= 1.19 USER MOD Single : A 15 LYS NZ :NH3+ -144:sc= -0.817 (180deg=-2.33!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -12.9! C(o=-13!,f=-16!) USER MOD Single : A 32 THR OG1 : rot 37:sc= 0.94 USER MOD Single : A 33 GLN : amide:sc= -0.329 X(o=-0.33,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N LEU A 9 6.238 -2.628 -3.652 1.00 0.00 N ATOM 74 CA LEU A 9 7.010 -1.730 -2.800 1.00 0.00 C ATOM 75 C LEU A 9 8.186 -2.462 -2.161 1.00 0.00 C ATOM 76 O LEU A 9 8.086 -3.626 -1.773 1.00 0.00 O ATOM 77 CB LEU A 9 6.116 -1.133 -1.713 1.00 0.00 C ATOM 78 CG LEU A 9 4.748 -0.625 -2.172 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.896 -0.230 -0.975 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.908 0.549 -3.127 1.00 0.00 C ATOM 0 HA LEU A 9 7.401 -0.926 -3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.961 -1.889 -0.943 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.650 -0.306 -1.245 1.00 0.00 H new ATOM 0 HG LEU A 9 4.241 -1.431 -2.702 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.927 0.129 -1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.753 -1.096 -0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.397 0.561 -0.417 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.925 0.897 -3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.435 1.359 -2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.479 0.233 -4.000 1.00 0.00 H new ATOM 92 N PRO A 10 9.326 -1.767 -2.049 1.00 0.00 N ATOM 93 CA PRO A 10 10.542 -2.330 -1.454 1.00 0.00 C ATOM 94 C PRO A 10 10.408 -2.543 0.049 1.00 0.00 C ATOM 95 O PRO A 10 9.455 -2.088 0.682 1.00 0.00 O ATOM 96 CB PRO A 10 11.606 -1.271 -1.752 1.00 0.00 C ATOM 97 CG PRO A 10 10.845 0.001 -1.894 1.00 0.00 C ATOM 98 CD PRO A 10 9.517 -0.375 -2.491 1.00 0.00 C ATOM 0 HA PRO A 10 10.776 -3.314 -1.860 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.337 -1.207 -0.946 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.156 -1.507 -2.663 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.715 0.488 -0.927 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.376 0.704 -2.536 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.717 0.274 -2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.528 -0.297 -3.578 1.00 0.00 H new ATOM 106 N PRO A 11 11.385 -3.250 0.637 1.00 0.00 N ATOM 107 CA PRO A 11 11.399 -3.538 2.075 1.00 0.00 C ATOM 108 C PRO A 11 11.661 -2.291 2.912 1.00 0.00 C ATOM 109 O PRO A 11 12.780 -1.777 2.945 1.00 0.00 O ATOM 110 CB PRO A 11 12.550 -4.536 2.225 1.00 0.00 C ATOM 111 CG PRO A 11 13.447 -4.256 1.071 1.00 0.00 C ATOM 112 CD PRO A 11 12.552 -3.821 -0.056 1.00 0.00 C ATOM 0 HA PRO A 11 10.439 -3.918 2.425 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.071 -4.400 3.173 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.188 -5.564 2.205 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.169 -3.478 1.318 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.017 -5.143 0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.040 -3.085 -0.695 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.271 -4.660 -0.693 1.00 0.00 H new ATOM 120 N GLY A 12 10.624 -1.809 3.591 1.00 0.00 N ATOM 121 CA GLY A 12 10.765 -0.626 4.420 1.00 0.00 C ATOM 122 C GLY A 12 9.508 0.220 4.441 1.00 0.00 C ATOM 123 O GLY A 12 9.292 1.000 5.368 1.00 0.00 O ATOM 0 H GLY A 12 9.689 -2.217 3.582 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.014 -0.927 5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.597 -0.026 4.053 1.00 0.00 H new ATOM 127 N TRP A 13 8.678 0.067 3.415 1.00 0.00 N ATOM 128 CA TRP A 13 7.436 0.826 3.319 1.00 0.00 C ATOM 129 C TRP A 13 6.388 0.282 4.285 1.00 0.00 C ATOM 130 O TRP A 13 6.497 -0.849 4.760 1.00 0.00 O ATOM 131 CB TRP A 13 6.898 0.784 1.888 1.00 0.00 C ATOM 132 CG TRP A 13 7.706 1.602 0.926 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.665 1.147 0.068 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.624 3.018 0.727 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.185 2.195 -0.654 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.562 3.353 -0.269 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.848 4.035 1.290 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.745 4.661 -0.710 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.031 5.333 0.852 1.00 0.00 C ATOM 140 CH2 TRP A 13 7.972 5.636 -0.140 1.00 0.00 C ATOM 0 H TRP A 13 8.842 -0.575 2.639 1.00 0.00 H new ATOM 0 HA TRP A 13 7.650 1.860 3.590 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.877 -0.251 1.546 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.869 1.143 1.884 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.970 0.116 -0.029 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.916 2.122 -1.362 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.118 3.811 2.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.471 4.898 -1.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.438 6.127 1.282 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.090 6.660 -0.462 1.00 0.00 H new ATOM 151 N ARG A 14 5.376 1.093 4.571 1.00 0.00 N ATOM 152 CA ARG A 14 4.309 0.692 5.481 1.00 0.00 C ATOM 153 C ARG A 14 3.007 1.411 5.143 1.00 0.00 C ATOM 154 O ARG A 14 2.967 2.638 5.055 1.00 0.00 O ATOM 155 CB ARG A 14 4.707 0.988 6.929 1.00 0.00 C ATOM 156 CG ARG A 14 5.471 -0.144 7.595 1.00 0.00 C ATOM 157 CD ARG A 14 6.084 0.298 8.915 1.00 0.00 C ATOM 158 NE ARG A 14 5.135 0.191 10.020 1.00 0.00 N ATOM 159 CZ ARG A 14 4.920 -0.930 10.699 1.00 0.00 C ATOM 160 NH1 ARG A 14 5.583 -2.035 10.386 1.00 0.00 N ATOM 161 NH2 ARG A 14 4.041 -0.948 11.692 1.00 0.00 N ATOM 0 H ARG A 14 5.272 2.032 4.186 1.00 0.00 H new ATOM 0 HA ARG A 14 4.152 -0.380 5.366 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.319 1.890 6.951 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.808 1.198 7.508 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.800 -0.985 7.768 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.257 -0.496 6.927 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.961 -0.312 9.130 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.426 1.329 8.829 1.00 0.00 H new ATOM 0 HE ARG A 14 4.608 1.023 10.285 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.259 -2.025 9.623 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.417 -2.895 10.909 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.529 -0.100 11.935 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.877 -1.810 12.212 1.00 0.00 H new ATOM 175 N LYS A 15 1.943 0.637 4.955 1.00 0.00 N ATOM 176 CA LYS A 15 0.637 1.198 4.626 1.00 0.00 C ATOM 177 C LYS A 15 -0.140 1.545 5.892 1.00 0.00 C ATOM 178 O LYS A 15 -0.527 0.659 6.655 1.00 0.00 O ATOM 179 CB LYS A 15 -0.166 0.211 3.776 1.00 0.00 C ATOM 180 CG LYS A 15 -1.624 0.600 3.607 1.00 0.00 C ATOM 181 CD LYS A 15 -2.186 0.097 2.288 1.00 0.00 C ATOM 182 CE LYS A 15 -2.264 -1.421 2.258 1.00 0.00 C ATOM 183 NZ LYS A 15 -0.939 -2.039 1.974 1.00 0.00 N ATOM 0 H LYS A 15 1.959 -0.380 5.025 1.00 0.00 H new ATOM 0 HA LYS A 15 0.796 2.113 4.056 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.297 0.132 2.792 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.113 -0.777 4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.208 0.192 4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.720 1.685 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.180 0.517 2.131 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.559 0.446 1.467 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.636 -1.784 3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.981 -1.733 1.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.070 -2.887 1.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.339 -1.357 1.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.481 -2.305 2.869 1.00 0.00 H new ATOM 197 N ILE A 16 -0.365 2.835 6.107 1.00 0.00 N ATOM 198 CA ILE A 16 -1.099 3.298 7.279 1.00 0.00 C ATOM 199 C ILE A 16 -2.541 3.645 6.925 1.00 0.00 C ATOM 200 O ILE A 16 -2.844 3.989 5.781 1.00 0.00 O ATOM 201 CB ILE A 16 -0.427 4.529 7.915 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.096 4.404 7.837 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.878 4.693 9.359 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.677 3.462 8.867 1.00 0.00 C ATOM 0 H ILE A 16 -0.050 3.580 5.485 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.092 2.479 7.998 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.728 5.416 7.358 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.374 4.057 6.842 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.541 5.391 7.967 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.394 5.567 9.794 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.960 4.824 9.390 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.604 3.805 9.929 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.760 3.422 8.753 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.430 3.819 9.867 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.260 2.465 8.724 1.00 0.00 H new ATOM 216 N HIS A 17 -3.426 3.555 7.912 1.00 0.00 N ATOM 217 CA HIS A 17 -4.836 3.862 7.705 1.00 0.00 C ATOM 218 C HIS A 17 -5.320 4.902 8.710 1.00 0.00 C ATOM 219 O HIS A 17 -5.475 4.608 9.896 1.00 0.00 O ATOM 220 CB HIS A 17 -5.679 2.592 7.822 1.00 0.00 C ATOM 221 CG HIS A 17 -6.918 2.616 6.980 1.00 0.00 C ATOM 222 ND1 HIS A 17 -7.017 1.967 5.768 1.00 0.00 N ATOM 223 CD2 HIS A 17 -8.116 3.215 7.184 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.221 2.166 5.262 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.907 2.920 6.102 1.00 0.00 N ATOM 0 H HIS A 17 -3.191 3.272 8.863 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.949 4.273 6.702 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.071 1.734 7.535 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -5.961 2.448 8.865 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -8.396 3.813 8.039 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.583 1.778 4.321 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.869 3.232 5.968 1.00 0.00 H new ATOM 233 N ASP A 18 -5.554 6.118 8.230 1.00 0.00 N ATOM 234 CA ASP A 18 -6.020 7.202 9.088 1.00 0.00 C ATOM 235 C ASP A 18 -7.371 7.729 8.614 1.00 0.00 C ATOM 236 O ASP A 18 -7.838 7.379 7.529 1.00 0.00 O ATOM 237 CB ASP A 18 -4.996 8.338 9.113 1.00 0.00 C ATOM 238 CG ASP A 18 -5.259 9.331 10.227 1.00 0.00 C ATOM 239 OD1 ASP A 18 -5.549 8.889 11.358 1.00 0.00 O ATOM 240 OD2 ASP A 18 -5.175 10.550 9.968 1.00 0.00 O ATOM 0 H ASP A 18 -5.429 6.378 7.252 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.138 6.807 10.097 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.997 7.920 9.232 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.012 8.858 8.155 1.00 0.00 H new ATOM 245 N ALA A 19 -7.993 8.570 9.432 1.00 0.00 N ATOM 246 CA ALA A 19 -9.290 9.145 9.096 1.00 0.00 C ATOM 247 C ALA A 19 -9.212 9.956 7.807 1.00 0.00 C ATOM 248 O ALA A 19 -10.204 10.102 7.093 1.00 0.00 O ATOM 249 CB ALA A 19 -9.794 10.013 10.239 1.00 0.00 C ATOM 0 H ALA A 19 -7.620 8.869 10.333 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.994 8.328 8.938 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.763 10.436 9.975 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.896 9.406 11.139 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.084 10.819 10.424 1.00 0.00 H new ATOM 255 N ALA A 20 -8.028 10.483 7.515 1.00 0.00 N ATOM 256 CA ALA A 20 -7.821 11.279 6.311 1.00 0.00 C ATOM 257 C ALA A 20 -7.764 10.394 5.072 1.00 0.00 C ATOM 258 O ALA A 20 -8.329 10.729 4.031 1.00 0.00 O ATOM 259 CB ALA A 20 -6.546 12.102 6.435 1.00 0.00 C ATOM 0 H ALA A 20 -7.197 10.373 8.096 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.668 11.957 6.202 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.404 12.691 5.529 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.626 12.769 7.293 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.694 11.435 6.571 1.00 0.00 H new ATOM 265 N GLY A 21 -7.077 9.262 5.189 1.00 0.00 N ATOM 266 CA GLY A 21 -6.959 8.346 4.069 1.00 0.00 C ATOM 267 C GLY A 21 -5.865 7.317 4.275 1.00 0.00 C ATOM 268 O GLY A 21 -5.601 6.895 5.400 1.00 0.00 O ATOM 0 H GLY A 21 -6.600 8.963 6.039 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.910 7.835 3.919 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.755 8.912 3.160 1.00 0.00 H new ATOM 272 N THR A 22 -5.224 6.911 3.182 1.00 0.00 N ATOM 273 CA THR A 22 -4.155 5.923 3.247 1.00 0.00 C ATOM 274 C THR A 22 -2.938 6.379 2.448 1.00 0.00 C ATOM 275 O THR A 22 -3.045 6.702 1.264 1.00 0.00 O ATOM 276 CB THR A 22 -4.620 4.554 2.716 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.820 4.152 3.387 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.542 3.500 2.917 1.00 0.00 C ATOM 0 H THR A 22 -5.427 7.252 2.242 1.00 0.00 H new ATOM 0 HA THR A 22 -3.881 5.822 4.297 1.00 0.00 H new ATOM 0 HB THR A 22 -4.815 4.650 1.648 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.111 3.281 3.044 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.894 2.542 2.534 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.640 3.796 2.381 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.319 3.406 3.980 1.00 0.00 H new ATOM 286 N TYR A 23 -1.781 6.401 3.101 1.00 0.00 N ATOM 287 CA TYR A 23 -0.545 6.817 2.452 1.00 0.00 C ATOM 288 C TYR A 23 0.541 5.758 2.616 1.00 0.00 C ATOM 289 O TYR A 23 0.338 4.744 3.286 1.00 0.00 O ATOM 290 CB TYR A 23 -0.065 8.150 3.030 1.00 0.00 C ATOM 291 CG TYR A 23 0.081 8.140 4.534 1.00 0.00 C ATOM 292 CD1 TYR A 23 -0.986 8.476 5.358 1.00 0.00 C ATOM 293 CD2 TYR A 23 1.286 7.795 5.133 1.00 0.00 C ATOM 294 CE1 TYR A 23 -0.858 8.468 6.734 1.00 0.00 C ATOM 295 CE2 TYR A 23 1.424 7.783 6.508 1.00 0.00 C ATOM 296 CZ TYR A 23 0.349 8.121 7.303 1.00 0.00 C ATOM 297 OH TYR A 23 0.481 8.112 8.673 1.00 0.00 O ATOM 0 H TYR A 23 -1.674 6.135 4.080 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.747 6.941 1.388 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.895 8.406 2.582 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.768 8.933 2.747 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.933 8.748 4.915 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.130 7.531 4.513 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.698 8.732 7.360 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.368 7.511 6.957 1.00 0.00 H new ATOM 0 HH TYR A 23 1.393 7.844 8.912 1.00 0.00 H new ATOM 307 N TYR A 24 1.693 6.002 2.002 1.00 0.00 N ATOM 308 CA TYR A 24 2.811 5.069 2.077 1.00 0.00 C ATOM 309 C TYR A 24 4.028 5.728 2.721 1.00 0.00 C ATOM 310 O TYR A 24 4.544 6.727 2.220 1.00 0.00 O ATOM 311 CB TYR A 24 3.173 4.559 0.681 1.00 0.00 C ATOM 312 CG TYR A 24 2.106 3.685 0.061 1.00 0.00 C ATOM 313 CD1 TYR A 24 2.094 2.312 0.275 1.00 0.00 C ATOM 314 CD2 TYR A 24 1.110 4.232 -0.739 1.00 0.00 C ATOM 315 CE1 TYR A 24 1.122 1.509 -0.290 1.00 0.00 C ATOM 316 CE2 TYR A 24 0.134 3.438 -1.307 1.00 0.00 C ATOM 317 CZ TYR A 24 0.144 2.077 -1.080 1.00 0.00 C ATOM 318 OH TYR A 24 -0.827 1.282 -1.645 1.00 0.00 O ATOM 0 H TYR A 24 1.877 6.838 1.447 1.00 0.00 H new ATOM 0 HA TYR A 24 2.506 4.226 2.696 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.357 5.412 0.028 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.104 3.995 0.739 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.858 1.865 0.894 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.099 5.297 -0.919 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.128 0.443 -0.114 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.633 3.880 -1.926 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.440 1.838 -2.171 1.00 0.00 H new ATOM 328 N TRP A 25 4.480 5.161 3.834 1.00 0.00 N ATOM 329 CA TRP A 25 5.636 5.692 4.547 1.00 0.00 C ATOM 330 C TRP A 25 6.827 4.747 4.434 1.00 0.00 C ATOM 331 O TRP A 25 6.732 3.569 4.779 1.00 0.00 O ATOM 332 CB TRP A 25 5.291 5.924 6.019 1.00 0.00 C ATOM 333 CG TRP A 25 6.469 5.783 6.934 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.672 6.420 6.826 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.556 4.949 8.095 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.502 6.033 7.851 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.841 5.132 8.644 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.674 4.069 8.727 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.262 4.466 9.791 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.094 3.408 9.865 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.378 3.609 10.389 1.00 0.00 C ATOM 0 H TRP A 25 4.064 4.334 4.262 1.00 0.00 H new ATOM 0 HA TRP A 25 5.907 6.644 4.090 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.869 6.923 6.133 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.519 5.216 6.320 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.933 7.124 6.050 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.456 6.363 7.998 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.681 3.908 8.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.252 4.620 10.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.421 2.724 10.360 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.676 3.078 11.281 1.00 0.00 H new ATOM 352 N HIS A 26 7.949 5.269 3.947 1.00 0.00 N ATOM 353 CA HIS A 26 9.159 4.470 3.790 1.00 0.00 C ATOM 354 C HIS A 26 10.054 4.591 5.020 1.00 0.00 C ATOM 355 O HIS A 26 10.396 5.695 5.446 1.00 0.00 O ATOM 356 CB HIS A 26 9.926 4.909 2.542 1.00 0.00 C ATOM 357 CG HIS A 26 10.700 3.802 1.896 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.565 4.005 0.841 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.738 2.475 2.161 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.100 2.851 0.486 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.615 1.907 1.271 1.00 0.00 N ATOM 0 H HIS A 26 8.045 6.241 3.655 1.00 0.00 H new ATOM 0 HA HIS A 26 8.864 3.427 3.679 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.222 5.320 1.818 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.612 5.712 2.811 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.182 1.959 2.930 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.813 2.704 -0.311 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.853 0.916 1.224 1.00 0.00 H new ATOM 369 N VAL A 27 10.427 3.450 5.589 1.00 0.00 N ATOM 370 CA VAL A 27 11.281 3.427 6.770 1.00 0.00 C ATOM 371 C VAL A 27 12.686 3.921 6.441 1.00 0.00 C ATOM 372 O VAL A 27 13.210 4.842 7.069 1.00 0.00 O ATOM 373 CB VAL A 27 11.374 2.011 7.369 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.708 1.816 8.076 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.215 1.760 8.321 1.00 0.00 C ATOM 0 H VAL A 27 10.151 2.528 5.251 1.00 0.00 H new ATOM 0 HA VAL A 27 10.826 4.094 7.503 1.00 0.00 H new ATOM 0 HB VAL A 27 11.312 1.286 6.557 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.755 0.810 8.493 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.521 1.952 7.363 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.804 2.546 8.879 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.296 0.755 8.735 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.244 2.490 9.130 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.273 1.855 7.781 1.00 0.00 H new ATOM 385 N PRO A 28 13.312 3.297 5.433 1.00 0.00 N ATOM 386 CA PRO A 28 14.664 3.656 4.996 1.00 0.00 C ATOM 387 C PRO A 28 14.709 5.017 4.311 1.00 0.00 C ATOM 388 O PRO A 28 15.521 5.873 4.663 1.00 0.00 O ATOM 389 CB PRO A 28 15.024 2.546 4.005 1.00 0.00 C ATOM 390 CG PRO A 28 13.715 2.052 3.497 1.00 0.00 C ATOM 391 CD PRO A 28 12.748 2.191 4.640 1.00 0.00 C ATOM 0 HA PRO A 28 15.355 3.737 5.835 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.645 2.926 3.194 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.586 1.749 4.491 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.387 2.633 2.635 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.789 1.014 3.172 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.742 2.421 4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.680 1.272 5.223 1.00 0.00 H new ATOM 399 N SER A 29 13.833 5.211 3.331 1.00 0.00 N ATOM 400 CA SER A 29 13.774 6.467 2.594 1.00 0.00 C ATOM 401 C SER A 29 13.076 7.547 3.414 1.00 0.00 C ATOM 402 O SER A 29 12.954 8.692 2.980 1.00 0.00 O ATOM 403 CB SER A 29 13.045 6.269 1.264 1.00 0.00 C ATOM 404 OG SER A 29 13.264 7.366 0.394 1.00 0.00 O ATOM 0 H SER A 29 13.153 4.513 3.029 1.00 0.00 H new ATOM 0 HA SER A 29 14.796 6.791 2.395 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.390 5.350 0.790 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.977 6.152 1.445 1.00 0.00 H new ATOM 0 HG SER A 29 13.403 8.180 0.922 1.00 0.00 H new ATOM 410 N GLY A 30 12.618 7.173 4.605 1.00 0.00 N ATOM 411 CA GLY A 30 11.936 8.119 5.469 1.00 0.00 C ATOM 412 C GLY A 30 11.118 9.130 4.690 1.00 0.00 C ATOM 413 O GLY A 30 11.017 10.292 5.083 1.00 0.00 O ATOM 0 H GLY A 30 12.707 6.231 4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.283 7.577 6.152 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.671 8.644 6.080 1.00 0.00 H new ATOM 417 N SER A 31 10.535 8.689 3.580 1.00 0.00 N ATOM 418 CA SER A 31 9.727 9.565 2.740 1.00 0.00 C ATOM 419 C SER A 31 8.261 9.144 2.769 1.00 0.00 C ATOM 420 O SER A 31 7.945 7.953 2.781 1.00 0.00 O ATOM 421 CB SER A 31 10.246 9.549 1.302 1.00 0.00 C ATOM 422 OG SER A 31 11.520 10.164 1.212 1.00 0.00 O ATOM 0 H SER A 31 10.607 7.730 3.241 1.00 0.00 H new ATOM 0 HA SER A 31 9.804 10.578 3.134 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.309 8.521 0.946 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.542 10.068 0.652 1.00 0.00 H new ATOM 0 HG SER A 31 12.148 9.704 1.807 1.00 0.00 H new ATOM 428 N THR A 32 7.368 10.129 2.779 1.00 0.00 N ATOM 429 CA THR A 32 5.936 9.862 2.807 1.00 0.00 C ATOM 430 C THR A 32 5.234 10.502 1.616 1.00 0.00 C ATOM 431 O THR A 32 5.136 11.726 1.527 1.00 0.00 O ATOM 432 CB THR A 32 5.293 10.381 4.107 1.00 0.00 C ATOM 433 OG1 THR A 32 5.428 11.805 4.186 1.00 0.00 O ATOM 434 CG2 THR A 32 5.940 9.737 5.326 1.00 0.00 C ATOM 0 H THR A 32 7.612 11.119 2.768 1.00 0.00 H new ATOM 0 HA THR A 32 5.816 8.780 2.758 1.00 0.00 H new ATOM 0 HB THR A 32 4.236 10.117 4.094 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.336 12.193 3.291 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.470 10.119 6.232 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.811 8.656 5.278 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.004 9.975 5.342 1.00 0.00 H new ATOM 442 N GLN A 33 4.747 9.668 0.703 1.00 0.00 N ATOM 443 CA GLN A 33 4.053 10.155 -0.483 1.00 0.00 C ATOM 444 C GLN A 33 2.595 9.709 -0.483 1.00 0.00 C ATOM 445 O GLN A 33 2.223 8.768 0.218 1.00 0.00 O ATOM 446 CB GLN A 33 4.751 9.655 -1.750 1.00 0.00 C ATOM 447 CG GLN A 33 6.241 9.953 -1.781 1.00 0.00 C ATOM 448 CD GLN A 33 6.869 9.651 -3.127 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.707 10.408 -3.617 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.467 8.541 -3.733 1.00 0.00 N ATOM 0 H GLN A 33 4.820 8.652 0.762 1.00 0.00 H new ATOM 0 HA GLN A 33 4.081 11.245 -0.467 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.602 8.579 -1.836 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.279 10.113 -2.620 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.403 11.003 -1.536 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.741 9.366 -1.011 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.770 7.942 -3.290 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.855 8.287 -4.641 1.00 0.00 H new ATOM 459 N TRP A 34 1.773 10.391 -1.273 1.00 0.00 N ATOM 460 CA TRP A 34 0.355 10.064 -1.363 1.00 0.00 C ATOM 461 C TRP A 34 0.127 8.878 -2.293 1.00 0.00 C ATOM 462 O TRP A 34 -0.783 8.076 -2.079 1.00 0.00 O ATOM 463 CB TRP A 34 -0.438 11.276 -1.858 1.00 0.00 C ATOM 464 CG TRP A 34 -0.372 12.448 -0.929 1.00 0.00 C ATOM 465 CD1 TRP A 34 0.253 13.641 -1.157 1.00 0.00 C ATOM 466 CD2 TRP A 34 -0.952 12.541 0.378 1.00 0.00 C ATOM 467 NE1 TRP A 34 0.097 14.469 -0.072 1.00 0.00 N ATOM 468 CE2 TRP A 34 -0.640 13.818 0.883 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.706 11.670 1.168 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.054 14.241 2.143 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -2.116 12.091 2.418 1.00 0.00 C ATOM 472 CH2 TRP A 34 -1.791 13.367 2.896 1.00 0.00 C ATOM 0 H TRP A 34 2.064 11.173 -1.860 1.00 0.00 H new ATOM 0 HA TRP A 34 0.007 9.792 -0.367 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.059 11.575 -2.835 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.480 10.988 -1.995 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.791 13.896 -2.058 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.469 15.415 0.010 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.964 10.685 0.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.803 15.224 2.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.697 11.425 3.038 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.128 13.667 3.877 1.00 0.00 H new ATOM 483 N GLN A 35 0.958 8.771 -3.324 1.00 0.00 N ATOM 484 CA GLN A 35 0.846 7.680 -4.286 1.00 0.00 C ATOM 485 C GLN A 35 1.650 6.468 -3.831 1.00 0.00 C ATOM 486 O GLN A 35 2.208 6.457 -2.734 1.00 0.00 O ATOM 487 CB GLN A 35 1.326 8.138 -5.665 1.00 0.00 C ATOM 488 CG GLN A 35 0.556 9.329 -6.213 1.00 0.00 C ATOM 489 CD GLN A 35 1.075 9.789 -7.561 1.00 0.00 C ATOM 490 OE1 GLN A 35 2.203 9.477 -7.945 1.00 0.00 O ATOM 491 NE2 GLN A 35 0.253 10.536 -8.288 1.00 0.00 N ATOM 0 H GLN A 35 1.716 9.426 -3.515 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.203 7.392 -4.351 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.383 8.396 -5.605 1.00 0.00 H new ATOM 0 HB3 GLN A 35 1.240 7.307 -6.365 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.498 9.065 -6.304 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.617 10.154 -5.503 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.673 10.771 -7.931 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.548 10.875 -9.204 1.00 0.00 H new ATOM 500 N ARG A 36 1.705 5.447 -4.681 1.00 0.00 N ATOM 501 CA ARG A 36 2.440 4.229 -4.365 1.00 0.00 C ATOM 502 C ARG A 36 3.885 4.325 -4.847 1.00 0.00 C ATOM 503 O ARG A 36 4.160 4.486 -6.036 1.00 0.00 O ATOM 504 CB ARG A 36 1.758 3.017 -5.003 1.00 0.00 C ATOM 505 CG ARG A 36 2.315 1.685 -4.526 1.00 0.00 C ATOM 506 CD ARG A 36 1.692 0.520 -5.281 1.00 0.00 C ATOM 507 NE ARG A 36 2.391 0.244 -6.534 1.00 0.00 N ATOM 508 CZ ARG A 36 2.069 -0.752 -7.350 1.00 0.00 C ATOM 509 NH1 ARG A 36 1.065 -1.563 -7.048 1.00 0.00 N ATOM 510 NH2 ARG A 36 2.752 -0.939 -8.473 1.00 0.00 N ATOM 0 H ARG A 36 1.249 5.440 -5.593 1.00 0.00 H new ATOM 0 HA ARG A 36 2.444 4.107 -3.282 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.691 3.054 -4.785 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.864 3.079 -6.086 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.396 1.672 -4.662 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.126 1.571 -3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.709 -0.370 -4.652 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.646 0.742 -5.491 1.00 0.00 H new ATOM 0 HE ARG A 36 3.169 0.850 -6.796 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.537 -1.423 -6.186 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.820 -2.328 -7.677 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.525 -0.317 -8.709 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.504 -1.705 -9.099 1.00 0.00 H new ATOM 524 N PRO A 37 4.832 4.225 -3.902 1.00 0.00 N ATOM 525 CA PRO A 37 6.264 4.299 -4.206 1.00 0.00 C ATOM 526 C PRO A 37 6.758 3.074 -4.969 1.00 0.00 C ATOM 527 O PRO A 37 6.121 2.020 -4.953 1.00 0.00 O ATOM 528 CB PRO A 37 6.918 4.366 -2.823 1.00 0.00 C ATOM 529 CG PRO A 37 5.938 3.714 -1.909 1.00 0.00 C ATOM 530 CD PRO A 37 4.578 4.034 -2.465 1.00 0.00 C ATOM 0 HA PRO A 37 6.501 5.149 -4.846 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.876 3.846 -2.812 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.111 5.397 -2.526 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.099 2.637 -1.868 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.042 4.091 -0.892 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.870 3.224 -2.286 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.158 4.931 -2.009 1.00 0.00 H new ATOM 538 N THR A 38 7.899 3.218 -5.637 1.00 0.00 N ATOM 539 CA THR A 38 8.477 2.124 -6.407 1.00 0.00 C ATOM 540 C THR A 38 9.977 2.010 -6.157 1.00 0.00 C ATOM 541 O THR A 38 10.646 3.003 -5.873 1.00 0.00 O ATOM 542 CB THR A 38 8.232 2.309 -7.916 1.00 0.00 C ATOM 543 OG1 THR A 38 8.750 3.573 -8.346 1.00 0.00 O ATOM 544 CG2 THR A 38 6.748 2.225 -8.238 1.00 0.00 C ATOM 0 H THR A 38 8.441 4.082 -5.660 1.00 0.00 H new ATOM 0 HA THR A 38 7.985 1.209 -6.076 1.00 0.00 H new ATOM 0 HB THR A 38 8.747 1.508 -8.446 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.592 3.682 -9.307 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.600 2.359 -9.310 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.365 1.250 -7.938 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.214 3.006 -7.698 1.00 0.00 H new ATOM 552 N TRP A 39 10.498 0.793 -6.264 1.00 0.00 N ATOM 553 CA TRP A 39 11.920 0.549 -6.050 1.00 0.00 C ATOM 554 C TRP A 39 12.618 0.208 -7.362 1.00 0.00 C ATOM 555 O TRP A 39 11.966 -0.055 -8.373 1.00 0.00 O ATOM 556 CB TRP A 39 12.118 -0.584 -5.043 1.00 0.00 C ATOM 557 CG TRP A 39 11.855 -1.944 -5.618 1.00 0.00 C ATOM 558 CD1 TRP A 39 11.125 -2.233 -6.735 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.320 -3.196 -5.104 1.00 0.00 C ATOM 560 NE1 TRP A 39 11.107 -3.590 -6.946 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.833 -4.204 -5.960 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.100 -3.565 -4.005 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.102 -5.553 -5.748 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.366 -4.905 -3.796 1.00 0.00 C ATOM 565 CH2 TRP A 39 12.869 -5.886 -4.665 1.00 0.00 C ATOM 0 H TRP A 39 9.957 -0.040 -6.498 1.00 0.00 H new ATOM 0 HA TRP A 39 12.363 1.461 -5.651 1.00 0.00 H new ATOM 0 HB2 TRP A 39 13.139 -0.549 -4.664 1.00 0.00 H new ATOM 0 HB3 TRP A 39 11.457 -0.423 -4.192 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.634 -1.502 -7.361 1.00 0.00 H new ATOM 0 HE1 TRP A 39 10.630 -4.064 -7.713 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.488 -2.816 -3.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 11.719 -6.311 -6.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 13.967 -5.201 -2.949 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.096 -6.925 -4.476 1.00 0.00 H new