USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 266 hydrogens (9 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 NoAdj-H: A 13 ASNHD21 : A 13 ASN ND2 : A 101 XYP C1B :(H bumps) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -128:sc= 0 (180deg=-0.0139) USER MOD Single : A 15 THR OG1 : rot 89:sc= 1.18 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.221 K(o=-0.22,f=-6.8!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00428 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.978 K(o=0.98,f=-0.0081) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 XYP O2B : rot 180:sc= 0 USER MOD Single : A 101 XYP O3B : rot 180:sc= 0 USER MOD Single : A 101 XYP O4B : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.187 -2.458 2.784 1.00 0.00 N ATOM 2 CA LYS A 1 -11.153 -1.390 2.701 1.00 0.00 C ATOM 3 C LYS A 1 -10.327 -1.495 1.417 1.00 0.00 C ATOM 4 O LYS A 1 -10.450 -0.639 0.537 1.00 0.00 O ATOM 5 CB LYS A 1 -10.270 -1.338 3.971 1.00 0.00 C ATOM 6 CG LYS A 1 -9.239 -0.192 3.935 1.00 0.00 C ATOM 7 CD LYS A 1 -8.326 -0.162 5.169 1.00 0.00 C ATOM 8 CE LYS A 1 -7.329 -1.331 5.172 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.447 -1.281 6.366 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.725 -2.352 3.668 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.834 -2.379 1.973 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.726 -3.390 2.769 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.680 -0.437 2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.908 -1.219 4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.747 -2.288 4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.626 -0.291 3.039 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.765 0.759 3.857 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.780 0.781 5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.935 -0.202 6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.872 -2.276 5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.723 -1.298 4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.784 -2.082 6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.912 -0.389 6.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.026 -1.337 7.228 1.00 0.00 H new ATOM 25 N LEU A 2 -9.449 -2.499 1.310 1.00 0.00 N ATOM 26 CA LEU A 2 -8.521 -2.690 0.189 1.00 0.00 C ATOM 27 C LEU A 2 -9.195 -3.444 -0.988 1.00 0.00 C ATOM 28 O LEU A 2 -9.906 -4.423 -0.731 1.00 0.00 O ATOM 29 CB LEU A 2 -7.289 -3.429 0.747 1.00 0.00 C ATOM 30 CG LEU A 2 -6.016 -3.301 -0.103 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.415 -1.898 -0.005 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.960 -4.278 0.407 1.00 0.00 C ATOM 0 H LEU A 2 -9.362 -3.223 2.023 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.215 -1.732 -0.232 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.079 -3.051 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.534 -4.486 0.851 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.294 -3.511 -1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.516 -1.844 -0.619 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.141 -1.166 -0.359 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.159 -1.683 1.033 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.057 -4.186 -0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.726 -4.050 1.447 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.342 -5.296 0.336 1.00 0.00 H new ATOM 44 N PRO A 3 -9.014 -3.026 -2.258 1.00 0.00 N ATOM 45 CA PRO A 3 -9.658 -3.656 -3.416 1.00 0.00 C ATOM 46 C PRO A 3 -9.129 -5.077 -3.719 1.00 0.00 C ATOM 47 O PRO A 3 -8.032 -5.435 -3.273 1.00 0.00 O ATOM 48 CB PRO A 3 -9.434 -2.697 -4.592 1.00 0.00 C ATOM 49 CG PRO A 3 -8.179 -1.926 -4.198 1.00 0.00 C ATOM 50 CD PRO A 3 -8.288 -1.842 -2.684 1.00 0.00 C ATOM 0 HA PRO A 3 -10.719 -3.811 -3.218 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.294 -3.238 -5.528 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.285 -2.031 -4.733 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.272 -2.445 -4.509 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.153 -0.937 -4.656 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.300 -1.806 -2.225 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.813 -0.935 -2.382 1.00 0.00 H new ATOM 58 N PRO A 4 -9.874 -5.892 -4.499 1.00 0.00 N ATOM 59 CA PRO A 4 -9.513 -7.273 -4.827 1.00 0.00 C ATOM 60 C PRO A 4 -8.109 -7.440 -5.430 1.00 0.00 C ATOM 61 O PRO A 4 -7.663 -6.637 -6.254 1.00 0.00 O ATOM 62 CB PRO A 4 -10.594 -7.777 -5.790 1.00 0.00 C ATOM 63 CG PRO A 4 -11.813 -6.947 -5.398 1.00 0.00 C ATOM 64 CD PRO A 4 -11.196 -5.595 -5.046 1.00 0.00 C ATOM 0 HA PRO A 4 -9.469 -7.857 -3.907 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.314 -7.617 -6.831 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.776 -8.845 -5.670 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.528 -6.865 -6.217 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.345 -7.382 -4.552 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.121 -4.958 -5.927 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.809 -5.062 -4.319 1.00 0.00 H new ATOM 72 N GLY A 5 -7.413 -8.502 -5.017 1.00 0.00 N ATOM 73 CA GLY A 5 -6.072 -8.872 -5.484 1.00 0.00 C ATOM 74 C GLY A 5 -4.904 -8.116 -4.833 1.00 0.00 C ATOM 75 O GLY A 5 -3.784 -8.629 -4.843 1.00 0.00 O ATOM 0 H GLY A 5 -7.780 -9.153 -4.323 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.930 -9.939 -5.312 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.027 -8.714 -6.561 1.00 0.00 H new ATOM 79 N TRP A 6 -5.132 -6.946 -4.231 1.00 0.00 N ATOM 80 CA TRP A 6 -4.107 -6.202 -3.490 1.00 0.00 C ATOM 81 C TRP A 6 -3.857 -6.731 -2.069 1.00 0.00 C ATOM 82 O TRP A 6 -4.760 -7.251 -1.409 1.00 0.00 O ATOM 83 CB TRP A 6 -4.431 -4.703 -3.461 1.00 0.00 C ATOM 84 CG TRP A 6 -4.368 -4.002 -4.781 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.405 -3.885 -5.637 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.195 -3.540 -5.526 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.992 -3.261 -6.796 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.628 -3.062 -6.802 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.813 -3.454 -5.243 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.737 -2.537 -7.749 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.910 -2.920 -6.187 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.369 -2.468 -7.436 1.00 0.00 C ATOM 0 H TRP A 6 -6.041 -6.483 -4.244 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.177 -6.359 -4.036 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.432 -4.574 -3.049 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.739 -4.213 -2.776 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.410 -4.229 -5.443 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.617 -2.982 -7.553 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.442 -3.802 -4.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.097 -2.190 -8.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.141 -2.858 -5.948 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.670 -2.068 -8.155 1.00 0.00 H new ATOM 103 N GLU A 7 -2.635 -6.534 -1.575 1.00 0.00 N ATOM 104 CA GLU A 7 -2.210 -6.768 -0.194 1.00 0.00 C ATOM 105 C GLU A 7 -1.103 -5.760 0.181 1.00 0.00 C ATOM 106 O GLU A 7 -0.287 -5.381 -0.667 1.00 0.00 O ATOM 107 CB GLU A 7 -1.739 -8.230 -0.054 1.00 0.00 C ATOM 108 CG GLU A 7 -1.507 -8.642 1.408 1.00 0.00 C ATOM 109 CD GLU A 7 -1.132 -10.131 1.591 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.897 -10.544 2.754 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.072 -10.905 0.605 1.00 0.00 O ATOM 0 H GLU A 7 -1.873 -6.188 -2.159 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.039 -6.615 0.497 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.482 -8.891 -0.500 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.815 -8.365 -0.616 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.713 -8.024 1.827 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.410 -8.432 1.981 1.00 0.00 H new ATOM 118 N LYS A 8 -1.057 -5.310 1.443 1.00 0.00 N ATOM 119 CA LYS A 8 0.041 -4.460 1.941 1.00 0.00 C ATOM 120 C LYS A 8 1.375 -5.210 2.012 1.00 0.00 C ATOM 121 O LYS A 8 1.421 -6.407 2.315 1.00 0.00 O ATOM 122 CB LYS A 8 -0.317 -3.789 3.277 1.00 0.00 C ATOM 123 CG LYS A 8 -1.239 -2.597 2.996 1.00 0.00 C ATOM 124 CD LYS A 8 -1.713 -1.854 4.248 1.00 0.00 C ATOM 125 CE LYS A 8 -0.579 -1.009 4.846 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.031 -0.255 6.042 1.00 0.00 N ATOM 0 H LYS A 8 -1.769 -5.520 2.142 1.00 0.00 H new ATOM 0 HA LYS A 8 0.176 -3.663 1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.811 -4.502 3.937 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.587 -3.456 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.716 -1.894 2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.111 -2.950 2.446 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.557 -1.212 3.997 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.067 -2.571 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.254 -1.657 5.117 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.209 -0.312 4.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.240 0.304 6.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.810 0.382 5.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.361 -0.922 6.769 1.00 0.00 H new ATOM 140 N ARG A 9 2.462 -4.491 1.736 1.00 0.00 N ATOM 141 CA ARG A 9 3.833 -5.011 1.572 1.00 0.00 C ATOM 142 C ARG A 9 4.849 -4.018 2.158 1.00 0.00 C ATOM 143 O ARG A 9 4.509 -2.856 2.389 1.00 0.00 O ATOM 144 CB ARG A 9 4.040 -5.282 0.065 1.00 0.00 C ATOM 145 CG ARG A 9 5.151 -6.279 -0.300 1.00 0.00 C ATOM 146 CD ARG A 9 4.854 -7.710 0.169 1.00 0.00 C ATOM 147 NE ARG A 9 5.932 -8.638 -0.230 1.00 0.00 N ATOM 148 CZ ARG A 9 6.013 -9.348 -1.343 1.00 0.00 C ATOM 149 NH1 ARG A 9 5.121 -9.275 -2.290 1.00 0.00 N ATOM 150 NH2 ARG A 9 7.017 -10.155 -1.533 1.00 0.00 N ATOM 0 H ARG A 9 2.416 -3.479 1.613 1.00 0.00 H new ATOM 0 HA ARG A 9 3.985 -5.942 2.118 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.101 -5.649 -0.349 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.256 -4.334 -0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.290 -6.279 -1.381 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.090 -5.946 0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.741 -7.724 1.253 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.907 -8.045 -0.254 1.00 0.00 H new ATOM 0 HE ARG A 9 6.703 -8.743 0.429 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.320 -8.651 -2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.224 -9.841 -3.132 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.744 -10.241 -0.822 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.077 -10.701 -2.392 1.00 0.00 H new ATOM 164 N MET A 10 6.084 -4.447 2.425 1.00 0.00 N ATOM 165 CA MET A 10 7.081 -3.604 3.104 1.00 0.00 C ATOM 166 C MET A 10 8.527 -4.008 2.773 1.00 0.00 C ATOM 167 O MET A 10 8.871 -5.192 2.758 1.00 0.00 O ATOM 168 CB MET A 10 6.835 -3.649 4.625 1.00 0.00 C ATOM 169 CG MET A 10 7.660 -2.610 5.395 1.00 0.00 C ATOM 170 SD MET A 10 7.446 -2.647 7.197 1.00 0.00 S ATOM 171 CE MET A 10 8.405 -4.135 7.601 1.00 0.00 C ATOM 0 H MET A 10 6.423 -5.378 2.181 1.00 0.00 H new ATOM 0 HA MET A 10 6.959 -2.584 2.738 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.776 -3.482 4.822 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.076 -4.645 4.997 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.715 -2.763 5.166 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.396 -1.617 5.033 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.796 -4.807 8.206 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.697 -4.640 6.681 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.298 -3.852 8.159 1.00 0.00 H new ATOM 181 N PHE A 11 9.372 -3.005 2.524 1.00 0.00 N ATOM 182 CA PHE A 11 10.819 -3.135 2.340 1.00 0.00 C ATOM 183 C PHE A 11 11.626 -3.513 3.592 1.00 0.00 C ATOM 184 O PHE A 11 11.187 -3.263 4.718 1.00 0.00 O ATOM 185 CB PHE A 11 11.377 -1.882 1.646 1.00 0.00 C ATOM 186 CG PHE A 11 11.017 -1.764 0.177 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.700 -2.535 -0.784 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.007 -0.872 -0.236 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.372 -2.418 -2.148 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.684 -0.751 -1.599 1.00 0.00 C ATOM 191 CZ PHE A 11 10.364 -1.526 -2.555 1.00 0.00 C ATOM 0 H PHE A 11 9.053 -2.040 2.442 1.00 0.00 H new ATOM 0 HA PHE A 11 10.951 -4.003 1.695 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.010 -0.999 2.169 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.463 -1.882 1.742 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.477 -3.218 -0.474 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.479 -0.280 0.497 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.895 -3.013 -2.882 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.913 -0.062 -1.912 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.112 -1.436 -3.601 1.00 0.00 H new ATOM 201 N ALA A 12 12.840 -4.044 3.415 1.00 0.00 N ATOM 202 CA ALA A 12 13.747 -4.394 4.519 1.00 0.00 C ATOM 203 C ALA A 12 14.154 -3.187 5.399 1.00 0.00 C ATOM 204 O ALA A 12 14.501 -3.363 6.570 1.00 0.00 O ATOM 205 CB ALA A 12 14.978 -5.080 3.914 1.00 0.00 C ATOM 0 H ALA A 12 13.227 -4.246 2.493 1.00 0.00 H new ATOM 0 HA ALA A 12 13.219 -5.065 5.197 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.671 -5.352 4.710 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.668 -5.978 3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.471 -4.398 3.221 1.00 0.00 H new ATOM 211 N ASN A 13 14.085 -1.963 4.859 1.00 0.00 N ATOM 212 CA ASN A 13 14.324 -0.706 5.582 1.00 0.00 C ATOM 213 C ASN A 13 13.097 -0.169 6.366 1.00 0.00 C ATOM 214 O ASN A 13 13.198 0.872 7.021 1.00 0.00 O ATOM 215 CB ASN A 13 14.900 0.336 4.599 1.00 0.00 C ATOM 216 CG ASN A 13 13.957 0.753 3.476 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.736 0.675 3.608 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.522 1.242 2.381 1.00 0.00 N ATOM 0 H ASN A 13 13.854 -1.815 3.876 1.00 0.00 H new ATOM 0 HA ASN A 13 15.053 -0.914 6.365 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.186 1.225 5.162 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.811 -0.068 4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.538 1.290 2.309 1.00 0.00 H new ATOM 224 N GLY A 14 11.945 -0.852 6.308 1.00 0.00 N ATOM 225 CA GLY A 14 10.707 -0.462 6.998 1.00 0.00 C ATOM 226 C GLY A 14 9.768 0.467 6.209 1.00 0.00 C ATOM 227 O GLY A 14 8.903 1.106 6.812 1.00 0.00 O ATOM 0 H GLY A 14 11.846 -1.711 5.767 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.158 -1.367 7.259 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.974 0.030 7.933 1.00 0.00 H new ATOM 231 N THR A 15 9.901 0.548 4.879 1.00 0.00 N ATOM 232 CA THR A 15 9.064 1.396 4.008 1.00 0.00 C ATOM 233 C THR A 15 7.897 0.583 3.445 1.00 0.00 C ATOM 234 O THR A 15 8.111 -0.453 2.816 1.00 0.00 O ATOM 235 CB THR A 15 9.903 1.956 2.847 1.00 0.00 C ATOM 236 OG1 THR A 15 10.958 2.740 3.351 1.00 0.00 O ATOM 237 CG2 THR A 15 9.098 2.819 1.879 1.00 0.00 C ATOM 0 H THR A 15 10.605 0.018 4.365 1.00 0.00 H new ATOM 0 HA THR A 15 8.674 2.223 4.602 1.00 0.00 H new ATOM 0 HB THR A 15 10.273 1.089 2.300 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.741 2.172 3.509 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.751 3.181 1.085 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.294 2.225 1.445 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.674 3.668 2.415 1.00 0.00 H new ATOM 245 N VAL A 16 6.662 1.051 3.648 1.00 0.00 N ATOM 246 CA VAL A 16 5.424 0.322 3.312 1.00 0.00 C ATOM 247 C VAL A 16 4.923 0.737 1.924 1.00 0.00 C ATOM 248 O VAL A 16 5.002 1.907 1.539 1.00 0.00 O ATOM 249 CB VAL A 16 4.348 0.586 4.390 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.974 -0.001 4.049 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.774 -0.007 5.741 1.00 0.00 C ATOM 0 H VAL A 16 6.485 1.967 4.060 1.00 0.00 H new ATOM 0 HA VAL A 16 5.634 -0.747 3.290 1.00 0.00 H new ATOM 0 HB VAL A 16 4.259 1.671 4.436 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.272 0.225 4.852 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.613 0.436 3.118 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.058 -1.082 3.934 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.002 0.191 6.485 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.912 -1.083 5.639 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.711 0.450 6.060 1.00 0.00 H new ATOM 261 N TYR A 17 4.396 -0.234 1.177 1.00 0.00 N ATOM 262 CA TYR A 17 3.844 -0.084 -0.172 1.00 0.00 C ATOM 263 C TYR A 17 2.769 -1.172 -0.401 1.00 0.00 C ATOM 264 O TYR A 17 2.356 -1.875 0.527 1.00 0.00 O ATOM 265 CB TYR A 17 5.003 -0.174 -1.187 1.00 0.00 C ATOM 266 CG TYR A 17 5.688 -1.524 -1.342 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.378 -2.346 -2.445 1.00 0.00 C ATOM 268 CD2 TYR A 17 6.694 -1.919 -0.437 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.077 -3.551 -2.656 1.00 0.00 C ATOM 270 CE2 TYR A 17 7.402 -3.118 -0.651 1.00 0.00 C ATOM 271 CZ TYR A 17 7.107 -3.929 -1.768 1.00 0.00 C ATOM 272 OH TYR A 17 7.817 -5.069 -1.982 1.00 0.00 O ATOM 0 H TYR A 17 4.339 -1.196 1.513 1.00 0.00 H new ATOM 0 HA TYR A 17 3.359 0.884 -0.301 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.621 0.125 -2.163 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.759 0.558 -0.902 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.600 -2.050 -3.133 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.922 -1.303 0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.825 -4.183 -3.495 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.174 -3.418 0.042 1.00 0.00 H new ATOM 0 HH TYR A 17 8.487 -5.175 -1.275 1.00 0.00 H new ATOM 282 N TYR A 18 2.281 -1.294 -1.635 1.00 0.00 N ATOM 283 CA TYR A 18 1.189 -2.179 -2.043 1.00 0.00 C ATOM 284 C TYR A 18 1.578 -3.174 -3.139 1.00 0.00 C ATOM 285 O TYR A 18 2.305 -2.823 -4.070 1.00 0.00 O ATOM 286 CB TYR A 18 -0.040 -1.346 -2.427 1.00 0.00 C ATOM 287 CG TYR A 18 -0.621 -0.593 -1.251 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.113 0.677 -0.915 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.632 -1.177 -0.468 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.579 1.347 0.230 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.137 -0.486 0.647 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.599 0.766 1.015 1.00 0.00 C ATOM 293 OH TYR A 18 -2.060 1.401 2.126 1.00 0.00 O ATOM 0 H TYR A 18 2.654 -0.753 -2.415 1.00 0.00 H new ATOM 0 HA TYR A 18 0.940 -2.801 -1.183 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.235 -0.637 -3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.803 -2.002 -2.847 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.638 1.138 -1.540 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.019 -2.153 -0.722 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.159 2.302 0.508 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.941 -0.916 1.226 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.762 0.860 2.545 1.00 0.00 H new ATOM 303 N PHE A 19 1.077 -4.406 -3.044 1.00 0.00 N ATOM 304 CA PHE A 19 1.372 -5.509 -3.960 1.00 0.00 C ATOM 305 C PHE A 19 0.147 -6.288 -4.447 1.00 0.00 C ATOM 306 O PHE A 19 -0.695 -6.676 -3.638 1.00 0.00 O ATOM 307 CB PHE A 19 2.481 -6.391 -3.373 1.00 0.00 C ATOM 308 CG PHE A 19 2.692 -7.727 -4.059 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.031 -8.886 -3.602 1.00 0.00 C ATOM 310 CD2 PHE A 19 3.587 -7.815 -5.140 1.00 0.00 C ATOM 311 CE1 PHE A 19 2.282 -10.125 -4.218 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.821 -9.051 -5.767 1.00 0.00 C ATOM 313 CZ PHE A 19 3.170 -10.209 -5.304 1.00 0.00 C ATOM 0 H PHE A 19 0.432 -4.673 -2.301 1.00 0.00 H new ATOM 0 HA PHE A 19 1.745 -5.067 -4.884 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.418 -5.835 -3.406 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.256 -6.575 -2.322 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.333 -8.822 -2.780 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.097 -6.929 -5.490 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.790 -11.016 -3.855 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.501 -9.112 -6.604 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.352 -11.160 -5.782 1.00 0.00 H new ATOM 323 N ASN A 20 0.028 -6.521 -5.753 1.00 0.00 N ATOM 324 CA ASN A 20 -1.059 -7.294 -6.343 1.00 0.00 C ATOM 325 C ASN A 20 -0.624 -8.762 -6.484 1.00 0.00 C ATOM 326 O ASN A 20 0.234 -9.086 -7.307 1.00 0.00 O ATOM 327 CB ASN A 20 -1.453 -6.645 -7.678 1.00 0.00 C ATOM 328 CG ASN A 20 -2.722 -7.251 -8.251 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.927 -8.456 -8.241 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.601 -6.445 -8.799 1.00 0.00 N ATOM 0 H ASN A 20 0.696 -6.172 -6.440 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.943 -7.292 -5.705 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.596 -5.574 -7.533 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.639 -6.764 -8.393 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.452 -6.825 -9.215 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.434 -5.439 -8.809 1.00 0.00 H new ATOM 337 N HIS A 21 -1.213 -9.664 -5.695 1.00 0.00 N ATOM 338 CA HIS A 21 -0.822 -11.081 -5.669 1.00 0.00 C ATOM 339 C HIS A 21 -1.363 -11.895 -6.861 1.00 0.00 C ATOM 340 O HIS A 21 -0.863 -12.990 -7.133 1.00 0.00 O ATOM 341 CB HIS A 21 -1.163 -11.688 -4.293 1.00 0.00 C ATOM 342 CG HIS A 21 -2.422 -12.522 -4.231 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.472 -13.920 -4.239 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.696 -12.039 -4.182 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.776 -14.245 -4.178 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.532 -13.134 -4.137 1.00 0.00 N ATOM 0 H HIS A 21 -1.974 -9.436 -5.056 1.00 0.00 H new ATOM 0 HA HIS A 21 0.259 -11.135 -5.800 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.325 -12.307 -3.973 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.253 -10.876 -3.572 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.992 -11.000 -4.179 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.161 -15.254 -4.164 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.550 -13.106 -4.082 1.00 0.00 H new ATOM 354 N ILE A 22 -2.332 -11.354 -7.611 1.00 0.00 N ATOM 355 CA ILE A 22 -2.883 -11.962 -8.830 1.00 0.00 C ATOM 356 C ILE A 22 -1.955 -11.713 -10.034 1.00 0.00 C ATOM 357 O ILE A 22 -1.749 -12.605 -10.861 1.00 0.00 O ATOM 358 CB ILE A 22 -4.285 -11.372 -9.131 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.249 -11.364 -7.921 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.931 -12.080 -10.330 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.620 -12.743 -7.364 1.00 0.00 C ATOM 0 H ILE A 22 -2.765 -10.460 -7.382 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.965 -13.036 -8.666 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.110 -10.324 -9.375 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.796 -10.778 -7.121 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.165 -10.850 -8.212 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.913 -11.648 -10.521 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.301 -11.953 -11.210 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.038 -13.142 -10.111 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.299 -12.624 -6.520 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.108 -13.330 -8.142 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.717 -13.257 -7.034 1.00 0.00 H new ATOM 373 N THR A 23 -1.390 -10.503 -10.125 1.00 0.00 N ATOM 374 CA THR A 23 -0.643 -9.985 -11.291 1.00 0.00 C ATOM 375 C THR A 23 0.855 -9.733 -11.085 1.00 0.00 C ATOM 376 O THR A 23 1.570 -9.443 -12.048 1.00 0.00 O ATOM 377 CB THR A 23 -1.322 -8.731 -11.868 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.010 -7.619 -11.060 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.847 -8.801 -11.952 1.00 0.00 C ATOM 0 H THR A 23 -1.439 -9.828 -9.362 1.00 0.00 H new ATOM 0 HA THR A 23 -0.683 -10.806 -12.006 1.00 0.00 H new ATOM 0 HB THR A 23 -0.941 -8.649 -12.886 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.440 -6.818 -11.426 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.231 -7.871 -12.371 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.138 -9.635 -12.591 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.260 -8.947 -10.954 1.00 0.00 H new ATOM 387 N ASN A 24 1.335 -9.834 -9.842 1.00 0.00 N ATOM 388 CA ASN A 24 2.683 -9.469 -9.384 1.00 0.00 C ATOM 389 C ASN A 24 3.054 -7.974 -9.555 1.00 0.00 C ATOM 390 O ASN A 24 4.223 -7.608 -9.395 1.00 0.00 O ATOM 391 CB ASN A 24 3.741 -10.458 -9.920 1.00 0.00 C ATOM 392 CG ASN A 24 3.489 -11.892 -9.479 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.748 -12.645 -10.097 1.00 0.00 O ATOM 394 ND2 ASN A 24 4.138 -12.338 -8.425 1.00 0.00 N ATOM 0 H ASN A 24 0.760 -10.194 -9.081 1.00 0.00 H new ATOM 0 HA ASN A 24 2.673 -9.576 -8.299 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.752 -10.415 -11.009 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.728 -10.146 -9.578 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.022 -13.307 -8.127 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.757 -11.715 -7.906 1.00 0.00 H new ATOM 401 N ALA A 25 2.086 -7.096 -9.857 1.00 0.00 N ATOM 402 CA ALA A 25 2.283 -5.643 -9.871 1.00 0.00 C ATOM 403 C ALA A 25 2.521 -5.067 -8.456 1.00 0.00 C ATOM 404 O ALA A 25 2.153 -5.678 -7.449 1.00 0.00 O ATOM 405 CB ALA A 25 1.072 -4.983 -10.545 1.00 0.00 C ATOM 0 H ALA A 25 1.137 -7.379 -10.100 1.00 0.00 H new ATOM 0 HA ALA A 25 3.186 -5.422 -10.441 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.209 -3.902 -10.560 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.978 -5.352 -11.567 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.168 -5.226 -9.987 1.00 0.00 H new ATOM 411 N SER A 26 3.104 -3.868 -8.369 1.00 0.00 N ATOM 412 CA SER A 26 3.334 -3.156 -7.100 1.00 0.00 C ATOM 413 C SER A 26 3.384 -1.632 -7.262 1.00 0.00 C ATOM 414 O SER A 26 3.805 -1.127 -8.308 1.00 0.00 O ATOM 415 CB SER A 26 4.606 -3.664 -6.404 1.00 0.00 C ATOM 416 OG SER A 26 5.758 -3.548 -7.229 1.00 0.00 O ATOM 0 H SER A 26 3.435 -3.355 -9.186 1.00 0.00 H new ATOM 0 HA SER A 26 2.472 -3.376 -6.471 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.763 -3.101 -5.484 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.469 -4.707 -6.120 1.00 0.00 H new ATOM 0 HG SER A 26 6.542 -3.881 -6.745 1.00 0.00 H new ATOM 422 N GLN A 27 2.977 -0.899 -6.223 1.00 0.00 N ATOM 423 CA GLN A 27 2.929 0.571 -6.200 1.00 0.00 C ATOM 424 C GLN A 27 3.020 1.123 -4.764 1.00 0.00 C ATOM 425 O GLN A 27 2.615 0.457 -3.814 1.00 0.00 O ATOM 426 CB GLN A 27 1.646 1.050 -6.911 1.00 0.00 C ATOM 427 CG GLN A 27 0.337 0.740 -6.167 1.00 0.00 C ATOM 428 CD GLN A 27 -0.886 1.250 -6.929 1.00 0.00 C ATOM 429 OE1 GLN A 27 -1.072 1.006 -8.116 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.770 1.978 -6.283 1.00 0.00 N ATOM 0 H GLN A 27 2.662 -1.320 -5.349 1.00 0.00 H new ATOM 0 HA GLN A 27 3.796 0.959 -6.734 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.714 2.127 -7.063 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.603 0.591 -7.899 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.250 -0.336 -6.019 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.365 1.197 -5.178 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.631 2.191 -5.295 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.594 2.330 -6.770 1.00 0.00 H new ATOM 439 N PHE A 28 3.528 2.347 -4.590 1.00 0.00 N ATOM 440 CA PHE A 28 3.576 3.031 -3.286 1.00 0.00 C ATOM 441 C PHE A 28 2.266 3.645 -2.765 1.00 0.00 C ATOM 442 O PHE A 28 1.940 3.526 -1.582 1.00 0.00 O ATOM 443 CB PHE A 28 4.795 3.967 -3.217 1.00 0.00 C ATOM 444 CG PHE A 28 4.744 5.014 -2.117 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.165 6.274 -2.368 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.256 4.723 -0.838 1.00 0.00 C ATOM 447 CE1 PHE A 28 4.092 7.236 -1.345 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.190 5.688 0.184 1.00 0.00 C ATOM 449 CZ PHE A 28 4.607 6.944 -0.069 1.00 0.00 C ATOM 0 H PHE A 28 3.921 2.898 -5.353 1.00 0.00 H new ATOM 0 HA PHE A 28 3.711 2.236 -2.553 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.691 3.361 -3.079 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.898 4.475 -4.176 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.776 6.502 -3.349 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.700 3.758 -0.641 1.00 0.00 H new ATOM 0 HE1 PHE A 28 3.641 8.198 -1.539 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.587 5.465 1.163 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.555 7.683 0.716 1.00 0.00 H new ATOM 459 N GLU A 29 1.500 4.284 -3.653 1.00 0.00 N ATOM 460 CA GLU A 29 0.213 4.912 -3.327 1.00 0.00 C ATOM 461 C GLU A 29 -0.891 3.879 -3.030 1.00 0.00 C ATOM 462 O GLU A 29 -0.979 2.839 -3.690 1.00 0.00 O ATOM 463 CB GLU A 29 -0.167 5.887 -4.460 1.00 0.00 C ATOM 464 CG GLU A 29 -1.600 6.450 -4.478 1.00 0.00 C ATOM 465 CD GLU A 29 -2.012 7.300 -3.253 1.00 0.00 C ATOM 466 OE1 GLU A 29 -1.334 7.267 -2.198 1.00 0.00 O ATOM 467 OE2 GLU A 29 -3.041 8.012 -3.342 1.00 0.00 O ATOM 0 H GLU A 29 1.759 4.382 -4.635 1.00 0.00 H new ATOM 0 HA GLU A 29 0.318 5.477 -2.401 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.523 6.730 -4.420 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.004 5.379 -5.409 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.718 7.059 -5.374 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.296 5.615 -4.566 1.00 0.00 H new ATOM 474 N ARG A 30 -1.759 4.172 -2.055 1.00 0.00 N ATOM 475 CA ARG A 30 -2.853 3.285 -1.628 1.00 0.00 C ATOM 476 C ARG A 30 -3.859 3.033 -2.778 1.00 0.00 C ATOM 477 O ARG A 30 -4.384 4.002 -3.332 1.00 0.00 O ATOM 478 CB ARG A 30 -3.453 3.850 -0.326 1.00 0.00 C ATOM 479 CG ARG A 30 -4.639 3.055 0.242 1.00 0.00 C ATOM 480 CD ARG A 30 -5.985 3.523 -0.330 1.00 0.00 C ATOM 481 NE ARG A 30 -6.807 2.391 -0.784 1.00 0.00 N ATOM 482 CZ ARG A 30 -7.895 1.902 -0.220 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.299 2.234 0.973 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.605 1.045 -0.882 1.00 0.00 N ATOM 0 H ARG A 30 -1.722 5.046 -1.530 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.487 2.285 -1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.668 3.892 0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.776 4.875 -0.508 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.502 1.996 0.022 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.654 3.155 1.327 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.528 4.085 0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.809 4.203 -1.164 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.498 1.928 -1.639 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.765 2.906 1.524 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.150 1.822 1.357 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.319 0.761 -1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.450 0.653 -0.466 1.00 0.00 H new ATOM 498 N PRO A 31 -4.135 1.768 -3.163 1.00 0.00 N ATOM 499 CA PRO A 31 -4.898 1.428 -4.370 1.00 0.00 C ATOM 500 C PRO A 31 -6.410 1.658 -4.257 1.00 0.00 C ATOM 501 O PRO A 31 -7.054 1.177 -3.322 1.00 0.00 O ATOM 502 CB PRO A 31 -4.588 -0.049 -4.641 1.00 0.00 C ATOM 503 CG PRO A 31 -4.256 -0.615 -3.263 1.00 0.00 C ATOM 504 CD PRO A 31 -3.563 0.560 -2.589 1.00 0.00 C ATOM 0 HA PRO A 31 -4.599 2.087 -5.185 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.441 -0.560 -5.088 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -3.752 -0.161 -5.331 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.151 -0.923 -2.723 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.606 -1.488 -3.327 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.717 0.533 -1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.487 0.523 -2.758 1.00 0.00 H new ATOM 512 N SER A 32 -6.992 2.336 -5.250 1.00 0.00 N ATOM 513 CA SER A 32 -8.451 2.472 -5.423 1.00 0.00 C ATOM 514 C SER A 32 -9.086 1.299 -6.195 1.00 0.00 C ATOM 515 O SER A 32 -10.286 1.051 -6.056 1.00 0.00 O ATOM 516 CB SER A 32 -8.769 3.779 -6.163 1.00 0.00 C ATOM 517 OG SER A 32 -8.319 4.908 -5.429 1.00 0.00 O ATOM 0 H SER A 32 -6.457 2.817 -5.973 1.00 0.00 H new ATOM 0 HA SER A 32 -8.879 2.474 -4.421 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.296 3.768 -7.145 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.844 3.854 -6.328 1.00 0.00 H new ATOM 0 HG SER A 32 -8.533 5.726 -5.924 1.00 0.00 H new ATOM 523 N GLY A 33 -8.295 0.575 -7.002 1.00 0.00 N ATOM 524 CA GLY A 33 -8.724 -0.567 -7.828 1.00 0.00 C ATOM 525 C GLY A 33 -7.633 -1.051 -8.782 1.00 0.00 C ATOM 526 O GLY A 33 -7.428 -0.390 -9.824 1.00 0.00 O ATOM 527 OXT GLY A 33 -6.992 -2.081 -8.478 1.00 0.00 O ATOM 0 H GLY A 33 -7.300 0.776 -7.102 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.022 -1.389 -7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.604 -0.282 -8.404 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1B XYP A 101 13.764 1.831 1.286 1.00 0.00 C HETATM 533 C2B XYP A 101 14.516 2.989 0.585 1.00 0.00 C HETATM 534 C3B XYP A 101 13.706 3.484 -0.628 1.00 0.00 C HETATM 535 C4B XYP A 101 13.373 2.313 -1.571 1.00 0.00 C HETATM 536 C5B XYP A 101 12.686 1.161 -0.817 1.00 0.00 C HETATM 537 O2B XYP A 101 14.700 4.085 1.517 1.00 0.00 O HETATM 538 O3B XYP A 101 14.464 4.495 -1.363 1.00 0.00 O HETATM 539 O4B XYP A 101 12.488 2.800 -2.613 1.00 0.00 O HETATM 540 O5B XYP A 101 13.525 0.747 0.330 1.00 0.00 O HETATM 0 HO4B XYP A 101 12.267 2.066 -3.224 1.00 0.00 H new HETATM 0 HO3B XYP A 101 13.940 4.801 -2.133 1.00 0.00 H new HETATM 0 HO2B XYP A 101 15.177 4.816 1.072 1.00 0.00 H new HETATM 0 H5B2 XYP A 101 11.704 1.477 -0.466 1.00 0.00 H new HETATM 0 H5B1 XYP A 101 12.528 0.317 -1.488 1.00 0.00 H new HETATM 0 H4B XYP A 101 14.301 1.929 -1.996 1.00 0.00 H new HETATM 0 H3B XYP A 101 12.778 3.921 -0.261 1.00 0.00 H new HETATM 0 H2B XYP A 101 15.487 2.628 0.247 1.00 0.00 H new