USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 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 30 THR OG1 : rot -19:sc= 1.28 USER MOD Set 1.2: A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -124:sc= 0 (180deg=-1.52!) USER MOD Single : A 20 ASN : amide:sc= -1.12 K(o=-1.1,f=-3.7!) USER MOD Single : A 28 HIS : no HD1:sc= 0.572 K(o=0.57,f=-4.3!) USER MOD Single : A 29 ASN : amide:sc= -0.227! K(o=-0.23!,f=-0.82) USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= -0.0144 (180deg=-0.118) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.178 USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -8.747 -4.694 -8.584 1.00 0.00 N ATOM 110 CA LEU A 9 -7.486 -5.339 -8.251 1.00 0.00 C ATOM 111 C LEU A 9 -7.745 -6.828 -8.012 1.00 0.00 C ATOM 112 O LEU A 9 -8.899 -7.260 -8.047 1.00 0.00 O ATOM 113 CB LEU A 9 -6.872 -4.686 -7.004 1.00 0.00 C ATOM 114 CG LEU A 9 -6.916 -3.157 -6.982 1.00 0.00 C ATOM 115 CD1 LEU A 9 -7.760 -2.650 -5.825 1.00 0.00 C ATOM 116 CD2 LEU A 9 -5.513 -2.593 -6.887 1.00 0.00 C ATOM 0 HA LEU A 9 -6.779 -5.223 -9.073 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.393 -5.061 -6.123 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.833 -5.005 -6.920 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.374 -2.820 -7.912 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.773 -1.560 -5.834 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.778 -3.026 -5.925 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.335 -3.000 -4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.559 -1.504 -6.872 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.039 -2.949 -5.972 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.930 -2.920 -7.748 1.00 0.00 H new ATOM 128 N PRO A 10 -6.698 -7.647 -7.806 1.00 0.00 N ATOM 129 CA PRO A 10 -6.879 -9.065 -7.494 1.00 0.00 C ATOM 130 C PRO A 10 -7.723 -9.251 -6.238 1.00 0.00 C ATOM 131 O PRO A 10 -7.587 -8.490 -5.276 1.00 0.00 O ATOM 132 CB PRO A 10 -5.449 -9.578 -7.282 1.00 0.00 C ATOM 133 CG PRO A 10 -4.588 -8.605 -8.008 1.00 0.00 C ATOM 134 CD PRO A 10 -5.274 -7.278 -7.870 1.00 0.00 C ATOM 0 HA PRO A 10 -7.407 -9.604 -8.281 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.195 -9.618 -6.223 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.327 -10.587 -7.677 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -3.585 -8.574 -7.581 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -4.480 -8.883 -9.056 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.953 -6.749 -6.972 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.064 -6.625 -8.717 1.00 0.00 H new ATOM 142 N PRO A 11 -8.623 -10.247 -6.244 1.00 0.00 N ATOM 143 CA PRO A 11 -9.530 -10.505 -5.121 1.00 0.00 C ATOM 144 C PRO A 11 -8.801 -10.552 -3.786 1.00 0.00 C ATOM 145 O PRO A 11 -7.923 -11.392 -3.566 1.00 0.00 O ATOM 146 CB PRO A 11 -10.133 -11.864 -5.461 1.00 0.00 C ATOM 147 CG PRO A 11 -10.077 -11.935 -6.946 1.00 0.00 C ATOM 148 CD PRO A 11 -8.828 -11.203 -7.348 1.00 0.00 C ATOM 0 HA PRO A 11 -10.273 -9.716 -5.003 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.567 -12.675 -5.003 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.158 -11.946 -5.098 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.049 -12.970 -7.286 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -10.959 -11.476 -7.392 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.981 -11.881 -7.455 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.951 -10.693 -8.304 1.00 0.00 H new ATOM 156 N GLY A 12 -9.157 -9.625 -2.909 1.00 0.00 N ATOM 157 CA GLY A 12 -8.510 -9.533 -1.621 1.00 0.00 C ATOM 158 C GLY A 12 -7.866 -8.180 -1.405 1.00 0.00 C ATOM 159 O GLY A 12 -7.650 -7.762 -0.267 1.00 0.00 O ATOM 0 H GLY A 12 -9.888 -8.932 -3.070 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.242 -9.716 -0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.752 -10.312 -1.539 1.00 0.00 H new ATOM 163 N TRP A 13 -7.540 -7.499 -2.497 1.00 0.00 N ATOM 164 CA TRP A 13 -6.945 -6.174 -2.414 1.00 0.00 C ATOM 165 C TRP A 13 -8.008 -5.129 -2.123 1.00 0.00 C ATOM 166 O TRP A 13 -8.886 -4.866 -2.946 1.00 0.00 O ATOM 167 CB TRP A 13 -6.206 -5.836 -3.704 1.00 0.00 C ATOM 168 CG TRP A 13 -4.883 -6.523 -3.796 1.00 0.00 C ATOM 169 CD1 TRP A 13 -4.628 -7.713 -4.402 1.00 0.00 C ATOM 170 CD2 TRP A 13 -3.641 -6.071 -3.251 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.301 -8.031 -4.275 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.674 -7.041 -3.566 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.253 -4.944 -2.522 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.341 -6.914 -3.184 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -1.930 -4.819 -2.145 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.989 -5.801 -2.472 1.00 0.00 C ATOM 0 H TRP A 13 -7.678 -7.843 -3.447 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.226 -6.173 -1.595 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -6.821 -6.121 -4.558 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.058 -4.758 -3.763 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -5.364 -8.319 -4.909 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.853 -8.868 -4.648 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.974 -4.185 -2.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.611 -7.668 -3.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.617 -3.948 -1.588 1.00 0.00 H new ATOM 0 HH2 TRP A 13 0.036 -5.678 -2.156 1.00 0.00 H new ATOM 187 N GLU A 14 -7.933 -4.546 -0.943 1.00 0.00 N ATOM 188 CA GLU A 14 -8.907 -3.561 -0.517 1.00 0.00 C ATOM 189 C GLU A 14 -8.298 -2.166 -0.525 1.00 0.00 C ATOM 190 O GLU A 14 -7.469 -1.836 0.324 1.00 0.00 O ATOM 191 CB GLU A 14 -9.411 -3.910 0.881 1.00 0.00 C ATOM 192 CG GLU A 14 -10.615 -3.104 1.325 1.00 0.00 C ATOM 193 CD GLU A 14 -11.422 -3.820 2.382 1.00 0.00 C ATOM 194 OE1 GLU A 14 -10.981 -3.858 3.552 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.492 -4.364 2.046 1.00 0.00 O ATOM 0 H GLU A 14 -7.202 -4.739 -0.258 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.745 -3.570 -1.214 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.666 -4.969 0.909 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.602 -3.758 1.595 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.283 -2.142 1.714 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.250 -2.898 0.463 1.00 0.00 H new ATOM 202 N MET A 15 -8.690 -1.357 -1.498 1.00 0.00 N ATOM 203 CA MET A 15 -8.202 0.011 -1.577 1.00 0.00 C ATOM 204 C MET A 15 -8.989 0.921 -0.645 1.00 0.00 C ATOM 205 O MET A 15 -10.218 0.861 -0.583 1.00 0.00 O ATOM 206 CB MET A 15 -8.255 0.548 -3.012 1.00 0.00 C ATOM 207 CG MET A 15 -9.653 0.780 -3.558 1.00 0.00 C ATOM 208 SD MET A 15 -9.805 2.346 -4.438 1.00 0.00 S ATOM 209 CE MET A 15 -9.039 1.925 -6.001 1.00 0.00 C ATOM 0 H MET A 15 -9.340 -1.622 -2.238 1.00 0.00 H new ATOM 0 HA MET A 15 -7.159 0.002 -1.260 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.704 1.488 -3.053 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.737 -0.154 -3.666 1.00 0.00 H new ATOM 0 HG2 MET A 15 -9.916 -0.037 -4.230 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.368 0.759 -2.736 1.00 0.00 H new ATOM 0 HE1 MET A 15 -8.222 2.618 -6.204 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.649 0.908 -5.953 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.779 1.992 -6.799 1.00 0.00 H new ATOM 219 N ARG A 16 -8.262 1.731 0.099 1.00 0.00 N ATOM 220 CA ARG A 16 -8.857 2.730 0.964 1.00 0.00 C ATOM 221 C ARG A 16 -8.116 4.044 0.787 1.00 0.00 C ATOM 222 O ARG A 16 -6.893 4.055 0.664 1.00 0.00 O ATOM 223 CB ARG A 16 -8.798 2.283 2.426 1.00 0.00 C ATOM 224 CG ARG A 16 -9.998 1.462 2.861 1.00 0.00 C ATOM 225 CD ARG A 16 -9.581 0.088 3.359 1.00 0.00 C ATOM 226 NE ARG A 16 -9.817 -0.071 4.793 1.00 0.00 N ATOM 227 CZ ARG A 16 -11.010 -0.326 5.329 1.00 0.00 C ATOM 228 NH1 ARG A 16 -12.074 -0.476 4.551 1.00 0.00 N ATOM 229 NH2 ARG A 16 -11.131 -0.435 6.644 1.00 0.00 N ATOM 0 H ARG A 16 -7.242 1.715 0.121 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.905 2.860 0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.892 1.697 2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.721 3.164 3.063 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.534 1.989 3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.688 1.353 2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.133 -0.678 2.814 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.524 -0.069 3.146 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.019 0.019 5.422 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.981 -0.396 3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.985 -0.671 4.965 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.313 -0.324 7.242 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.043 -0.630 7.058 1.00 0.00 H new ATOM 243 N ILE A 17 -8.842 5.144 0.747 1.00 0.00 N ATOM 244 CA ILE A 17 -8.218 6.440 0.555 1.00 0.00 C ATOM 245 C ILE A 17 -7.844 7.051 1.897 1.00 0.00 C ATOM 246 O ILE A 17 -8.708 7.467 2.672 1.00 0.00 O ATOM 247 CB ILE A 17 -9.120 7.419 -0.224 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.086 6.660 -1.149 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.262 8.393 -1.020 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.420 6.035 -2.363 1.00 0.00 C ATOM 0 H ILE A 17 -9.857 5.168 0.844 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.320 6.273 -0.040 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.720 7.983 0.490 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.581 5.876 -0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.863 7.346 -1.487 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.906 9.081 -1.568 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.624 8.957 -0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.641 7.839 -1.724 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.169 5.519 -2.964 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.949 6.815 -2.962 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.663 5.322 -2.036 1.00 0.00 H new ATOM 262 N ALA A 18 -6.550 7.085 2.171 1.00 0.00 N ATOM 263 CA ALA A 18 -6.048 7.628 3.419 1.00 0.00 C ATOM 264 C ALA A 18 -6.092 9.154 3.391 1.00 0.00 C ATOM 265 O ALA A 18 -6.008 9.758 2.321 1.00 0.00 O ATOM 266 CB ALA A 18 -4.637 7.122 3.679 1.00 0.00 C ATOM 0 H ALA A 18 -5.826 6.740 1.541 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.686 7.290 4.236 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.269 7.536 4.618 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.646 6.034 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.983 7.434 2.865 1.00 0.00 H new ATOM 272 N PRO A 19 -6.208 9.794 4.570 1.00 0.00 N ATOM 273 CA PRO A 19 -6.398 11.252 4.687 1.00 0.00 C ATOM 274 C PRO A 19 -5.210 12.084 4.192 1.00 0.00 C ATOM 275 O PRO A 19 -5.189 13.301 4.367 1.00 0.00 O ATOM 276 CB PRO A 19 -6.605 11.471 6.188 1.00 0.00 C ATOM 277 CG PRO A 19 -5.977 10.288 6.837 1.00 0.00 C ATOM 278 CD PRO A 19 -6.186 9.141 5.892 1.00 0.00 C ATOM 0 HA PRO A 19 -7.229 11.579 4.062 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.138 12.398 6.520 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.664 11.541 6.435 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.915 10.458 7.016 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -6.435 10.085 7.805 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.383 8.407 5.965 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -7.118 8.615 6.097 1.00 0.00 H new ATOM 286 N ASN A 20 -4.222 11.438 3.588 1.00 0.00 N ATOM 287 CA ASN A 20 -3.115 12.164 2.975 1.00 0.00 C ATOM 288 C ASN A 20 -3.454 12.456 1.520 1.00 0.00 C ATOM 289 O ASN A 20 -2.832 13.306 0.881 1.00 0.00 O ATOM 290 CB ASN A 20 -1.798 11.379 3.035 1.00 0.00 C ATOM 291 CG ASN A 20 -1.941 10.008 3.656 1.00 0.00 C ATOM 292 OD1 ASN A 20 -2.443 9.084 3.023 1.00 0.00 O ATOM 293 ND2 ASN A 20 -1.496 9.865 4.893 1.00 0.00 N ATOM 0 H ASN A 20 -4.163 10.423 3.509 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.976 13.088 3.536 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.402 11.272 2.025 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.068 11.953 3.605 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.563 8.959 5.358 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.086 10.660 5.382 1.00 0.00 H new ATOM 300 N GLY A 21 -4.437 11.729 1.001 1.00 0.00 N ATOM 301 CA GLY A 21 -4.873 11.924 -0.365 1.00 0.00 C ATOM 302 C GLY A 21 -4.474 10.768 -1.251 1.00 0.00 C ATOM 303 O GLY A 21 -4.723 10.779 -2.459 1.00 0.00 O ATOM 0 H GLY A 21 -4.942 11.003 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.956 12.042 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.443 12.847 -0.756 1.00 0.00 H new ATOM 307 N ARG A 22 -3.851 9.765 -0.649 1.00 0.00 N ATOM 308 CA ARG A 22 -3.372 8.612 -1.397 1.00 0.00 C ATOM 309 C ARG A 22 -4.208 7.373 -1.102 1.00 0.00 C ATOM 310 O ARG A 22 -4.386 6.996 0.058 1.00 0.00 O ATOM 311 CB ARG A 22 -1.900 8.307 -1.087 1.00 0.00 C ATOM 312 CG ARG A 22 -1.253 9.220 -0.058 1.00 0.00 C ATOM 313 CD ARG A 22 0.093 9.734 -0.544 1.00 0.00 C ATOM 314 NE ARG A 22 0.970 8.643 -0.971 1.00 0.00 N ATOM 315 CZ ARG A 22 2.035 8.228 -0.280 1.00 0.00 C ATOM 316 NH1 ARG A 22 2.364 8.816 0.863 1.00 0.00 N ATOM 317 NH2 ARG A 22 2.771 7.223 -0.732 1.00 0.00 N ATOM 0 H ARG A 22 -3.666 9.726 0.353 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.466 8.867 -2.453 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.825 7.278 -0.735 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.330 8.369 -2.014 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.913 10.062 0.150 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.121 8.679 0.879 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.060 10.424 -1.374 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.576 10.298 0.254 1.00 0.00 H new ATOM 0 HE ARG A 22 0.755 8.171 -1.849 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.802 9.590 1.219 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.179 8.494 1.386 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.525 6.765 -1.609 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.584 6.908 -0.203 1.00 0.00 H new ATOM 331 N PRO A 23 -4.763 6.749 -2.148 1.00 0.00 N ATOM 332 CA PRO A 23 -5.361 5.417 -2.044 1.00 0.00 C ATOM 333 C PRO A 23 -4.320 4.370 -1.682 1.00 0.00 C ATOM 334 O PRO A 23 -3.315 4.219 -2.377 1.00 0.00 O ATOM 335 CB PRO A 23 -5.895 5.143 -3.453 1.00 0.00 C ATOM 336 CG PRO A 23 -6.010 6.486 -4.085 1.00 0.00 C ATOM 337 CD PRO A 23 -4.893 7.302 -3.502 1.00 0.00 C ATOM 0 HA PRO A 23 -6.127 5.373 -1.270 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.218 4.499 -4.014 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.860 4.638 -3.419 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.922 6.418 -5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.979 6.938 -3.872 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.971 7.194 -4.074 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.134 8.365 -3.484 1.00 0.00 H new ATOM 345 N PHE A 24 -4.550 3.658 -0.598 1.00 0.00 N ATOM 346 CA PHE A 24 -3.663 2.580 -0.222 1.00 0.00 C ATOM 347 C PHE A 24 -4.398 1.262 -0.314 1.00 0.00 C ATOM 348 O PHE A 24 -5.577 1.162 0.035 1.00 0.00 O ATOM 349 CB PHE A 24 -3.053 2.795 1.175 1.00 0.00 C ATOM 350 CG PHE A 24 -3.958 2.487 2.338 1.00 0.00 C ATOM 351 CD1 PHE A 24 -4.775 3.472 2.865 1.00 0.00 C ATOM 352 CD2 PHE A 24 -3.979 1.222 2.921 1.00 0.00 C ATOM 353 CE1 PHE A 24 -5.597 3.209 3.941 1.00 0.00 C ATOM 354 CE2 PHE A 24 -4.798 0.956 3.998 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.611 1.951 4.509 1.00 0.00 C ATOM 0 H PHE A 24 -5.338 3.806 0.033 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.826 2.564 -0.920 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.160 2.176 1.260 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.731 3.833 1.254 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.769 4.460 2.428 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.347 0.441 2.525 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.230 3.988 4.339 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.804 -0.028 4.442 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.255 1.744 5.351 1.00 0.00 H new ATOM 365 N PHE A 25 -3.711 0.266 -0.815 1.00 0.00 N ATOM 366 CA PHE A 25 -4.299 -1.031 -1.036 1.00 0.00 C ATOM 367 C PHE A 25 -3.831 -1.997 0.018 1.00 0.00 C ATOM 368 O PHE A 25 -2.647 -2.338 0.099 1.00 0.00 O ATOM 369 CB PHE A 25 -3.953 -1.539 -2.435 1.00 0.00 C ATOM 370 CG PHE A 25 -4.127 -0.490 -3.494 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.370 -0.266 -4.056 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.057 0.281 -3.914 1.00 0.00 C ATOM 373 CE1 PHE A 25 -5.547 0.706 -5.020 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.227 1.254 -4.879 1.00 0.00 C ATOM 375 CZ PHE A 25 -4.473 1.466 -5.431 1.00 0.00 C ATOM 0 H PHE A 25 -2.728 0.332 -1.081 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.383 -0.945 -0.965 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.921 -1.890 -2.444 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.584 -2.396 -2.672 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.214 -0.859 -3.737 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.080 0.120 -3.483 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.524 0.870 -5.451 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.385 1.849 -5.201 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.607 2.227 -6.185 1.00 0.00 H new ATOM 385 N ILE A 26 -4.765 -2.402 0.847 1.00 0.00 N ATOM 386 CA ILE A 26 -4.483 -3.362 1.870 1.00 0.00 C ATOM 387 C ILE A 26 -4.899 -4.753 1.398 1.00 0.00 C ATOM 388 O ILE A 26 -6.077 -5.043 1.168 1.00 0.00 O ATOM 389 CB ILE A 26 -5.136 -2.963 3.221 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.493 -3.756 4.355 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.652 -3.108 3.209 1.00 0.00 C ATOM 392 CD1 ILE A 26 -5.211 -5.038 4.728 1.00 0.00 C ATOM 0 H ILE A 26 -5.731 -2.075 0.826 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.409 -3.382 2.056 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.949 -1.902 3.385 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.469 -4.000 4.072 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.437 -3.119 5.238 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.053 -2.815 4.179 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.073 -2.467 2.434 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.917 -4.146 3.005 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.679 -5.530 5.542 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.227 -4.806 5.047 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.244 -5.701 3.864 1.00 0.00 H new ATOM 404 N ASP A 27 -3.901 -5.589 1.194 1.00 0.00 N ATOM 405 CA ASP A 27 -4.117 -6.936 0.708 1.00 0.00 C ATOM 406 C ASP A 27 -4.607 -7.824 1.838 1.00 0.00 C ATOM 407 O ASP A 27 -3.967 -7.924 2.884 1.00 0.00 O ATOM 408 CB ASP A 27 -2.826 -7.502 0.119 1.00 0.00 C ATOM 409 CG ASP A 27 -2.882 -9.004 -0.024 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.872 -9.515 -0.577 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.948 -9.679 0.447 1.00 0.00 O ATOM 0 H ASP A 27 -2.922 -5.355 1.360 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.875 -6.908 -0.075 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.644 -7.051 -0.857 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.986 -7.229 0.758 1.00 0.00 H new ATOM 416 N HIS A 28 -5.748 -8.457 1.631 1.00 0.00 N ATOM 417 CA HIS A 28 -6.334 -9.316 2.647 1.00 0.00 C ATOM 418 C HIS A 28 -5.927 -10.773 2.441 1.00 0.00 C ATOM 419 O HIS A 28 -6.362 -11.654 3.180 1.00 0.00 O ATOM 420 CB HIS A 28 -7.860 -9.182 2.639 1.00 0.00 C ATOM 421 CG HIS A 28 -8.350 -7.909 3.262 1.00 0.00 C ATOM 422 ND1 HIS A 28 -8.155 -7.597 4.590 1.00 0.00 N ATOM 423 CD2 HIS A 28 -9.038 -6.868 2.732 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.702 -6.423 4.851 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.248 -5.960 3.742 1.00 0.00 N ATOM 0 H HIS A 28 -6.288 -8.393 0.768 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.956 -8.997 3.618 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.216 -9.235 1.610 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.294 -10.029 3.171 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.361 -6.770 1.706 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.702 -5.926 5.810 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.744 -5.074 3.650 1.00 0.00 H new ATOM 434 N ASN A 29 -5.087 -11.026 1.443 1.00 0.00 N ATOM 435 CA ASN A 29 -4.611 -12.371 1.180 1.00 0.00 C ATOM 436 C ASN A 29 -3.375 -12.663 2.021 1.00 0.00 C ATOM 437 O ASN A 29 -3.384 -13.546 2.879 1.00 0.00 O ATOM 438 CB ASN A 29 -4.272 -12.542 -0.303 1.00 0.00 C ATOM 439 CG ASN A 29 -5.465 -12.350 -1.221 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.242 -13.273 -1.457 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.613 -11.146 -1.754 1.00 0.00 N ATOM 0 H ASN A 29 -4.725 -10.316 0.806 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.403 -13.072 1.444 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.495 -11.827 -0.575 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.858 -13.538 -0.461 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.393 -10.960 -2.384 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.947 -10.405 -1.534 1.00 0.00 H new ATOM 448 N THR A 30 -2.320 -11.895 1.786 1.00 0.00 N ATOM 449 CA THR A 30 -1.056 -12.084 2.480 1.00 0.00 C ATOM 450 C THR A 30 -0.832 -10.982 3.514 1.00 0.00 C ATOM 451 O THR A 30 0.179 -10.974 4.219 1.00 0.00 O ATOM 452 CB THR A 30 0.119 -12.114 1.480 1.00 0.00 C ATOM 453 OG1 THR A 30 0.308 -10.819 0.894 1.00 0.00 O ATOM 454 CG2 THR A 30 -0.144 -13.125 0.375 1.00 0.00 C ATOM 0 H THR A 30 -2.317 -11.128 1.113 1.00 0.00 H new ATOM 0 HA THR A 30 -1.101 -13.043 2.997 1.00 0.00 H new ATOM 0 HB THR A 30 1.017 -12.402 2.026 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.507 -10.287 1.007 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.696 -13.131 -0.320 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.262 -14.117 0.810 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.054 -12.852 -0.159 1.00 0.00 H new ATOM 462 N LYS A 31 -1.789 -10.051 3.581 1.00 0.00 N ATOM 463 CA LYS A 31 -1.782 -8.966 4.562 1.00 0.00 C ATOM 464 C LYS A 31 -0.651 -7.973 4.303 1.00 0.00 C ATOM 465 O LYS A 31 0.329 -7.918 5.044 1.00 0.00 O ATOM 466 CB LYS A 31 -1.692 -9.520 5.987 1.00 0.00 C ATOM 467 CG LYS A 31 -2.859 -9.110 6.872 1.00 0.00 C ATOM 468 CD LYS A 31 -3.307 -10.245 7.779 1.00 0.00 C ATOM 469 CE LYS A 31 -2.204 -10.679 8.737 1.00 0.00 C ATOM 470 NZ LYS A 31 -1.789 -9.584 9.656 1.00 0.00 N ATOM 0 H LYS A 31 -2.592 -10.030 2.953 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.724 -8.429 4.455 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.644 -10.608 5.943 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.763 -9.178 6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.571 -8.252 7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.694 -8.792 6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.180 -9.930 8.350 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.614 -11.096 7.171 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.550 -11.531 9.323 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.340 -11.016 8.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.151 -9.965 10.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.295 -8.845 9.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.630 -9.176 10.112 1.00 0.00 H new ATOM 484 N THR A 32 -0.797 -7.179 3.254 1.00 0.00 N ATOM 485 CA THR A 32 0.179 -6.141 2.947 1.00 0.00 C ATOM 486 C THR A 32 -0.508 -4.793 2.759 1.00 0.00 C ATOM 487 O THR A 32 -1.595 -4.720 2.194 1.00 0.00 O ATOM 488 CB THR A 32 0.981 -6.469 1.675 1.00 0.00 C ATOM 489 OG1 THR A 32 0.710 -7.809 1.243 1.00 0.00 O ATOM 490 CG2 THR A 32 2.472 -6.306 1.916 1.00 0.00 C ATOM 0 H THR A 32 -1.579 -7.232 2.601 1.00 0.00 H new ATOM 0 HA THR A 32 0.865 -6.094 3.793 1.00 0.00 H new ATOM 0 HB THR A 32 0.672 -5.770 0.897 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.226 -8.002 0.433 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.016 -6.544 1.002 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.683 -5.277 2.207 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.788 -6.980 2.712 1.00 0.00 H new ATOM 498 N THR A 33 0.125 -3.737 3.231 1.00 0.00 N ATOM 499 CA THR A 33 -0.423 -2.393 3.098 1.00 0.00 C ATOM 500 C THR A 33 0.487 -1.527 2.231 1.00 0.00 C ATOM 501 O THR A 33 1.486 -0.988 2.709 1.00 0.00 O ATOM 502 CB THR A 33 -0.598 -1.724 4.476 1.00 0.00 C ATOM 503 OG1 THR A 33 -0.099 -2.586 5.512 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.058 -1.405 4.746 1.00 0.00 C ATOM 0 H THR A 33 1.023 -3.780 3.713 1.00 0.00 H new ATOM 0 HA THR A 33 -1.400 -2.483 2.623 1.00 0.00 H new ATOM 0 HB THR A 33 -0.032 -0.793 4.470 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.213 -2.151 6.383 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.153 -0.934 5.724 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.430 -0.726 3.979 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.641 -2.326 4.729 1.00 0.00 H new ATOM 512 N THR A 34 0.149 -1.404 0.956 1.00 0.00 N ATOM 513 CA THR A 34 0.964 -0.636 0.028 1.00 0.00 C ATOM 514 C THR A 34 0.142 0.459 -0.645 1.00 0.00 C ATOM 515 O THR A 34 -1.062 0.310 -0.842 1.00 0.00 O ATOM 516 CB THR A 34 1.602 -1.546 -1.048 1.00 0.00 C ATOM 517 OG1 THR A 34 2.430 -0.774 -1.927 1.00 0.00 O ATOM 518 CG2 THR A 34 0.539 -2.273 -1.860 1.00 0.00 C ATOM 0 H THR A 34 -0.682 -1.825 0.542 1.00 0.00 H new ATOM 0 HA THR A 34 1.762 -0.173 0.608 1.00 0.00 H new ATOM 0 HB THR A 34 2.211 -2.288 -0.532 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.829 -1.362 -2.602 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.020 -2.904 -2.607 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.065 -2.892 -1.197 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.100 -1.544 -2.358 1.00 0.00 H new ATOM 526 N TRP A 35 0.797 1.559 -0.984 1.00 0.00 N ATOM 527 CA TRP A 35 0.147 2.652 -1.697 1.00 0.00 C ATOM 528 C TRP A 35 0.275 2.436 -3.196 1.00 0.00 C ATOM 529 O TRP A 35 -0.422 3.055 -3.996 1.00 0.00 O ATOM 530 CB TRP A 35 0.784 3.991 -1.333 1.00 0.00 C ATOM 531 CG TRP A 35 1.141 4.133 0.114 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.289 3.710 0.715 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.355 4.753 1.137 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.267 4.025 2.049 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.091 4.671 2.333 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.898 5.373 1.161 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.615 5.184 3.534 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.366 5.879 2.352 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.613 5.785 3.523 1.00 0.00 C ATOM 0 H TRP A 35 1.783 1.720 -0.776 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.904 2.668 -1.410 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.685 4.126 -1.932 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.097 4.792 -1.606 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.098 3.201 0.213 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.005 3.813 2.721 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.488 5.453 0.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.194 5.111 4.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.334 6.358 2.381 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.009 6.196 4.440 1.00 0.00 H new ATOM 550 N GLU A 36 1.196 1.565 -3.558 1.00 0.00 N ATOM 551 CA GLU A 36 1.464 1.260 -4.953 1.00 0.00 C ATOM 552 C GLU A 36 0.430 0.280 -5.497 1.00 0.00 C ATOM 553 O GLU A 36 0.235 -0.798 -4.936 1.00 0.00 O ATOM 554 CB GLU A 36 2.870 0.679 -5.095 1.00 0.00 C ATOM 555 CG GLU A 36 3.888 1.344 -4.182 1.00 0.00 C ATOM 556 CD GLU A 36 4.461 2.608 -4.783 1.00 0.00 C ATOM 557 OE1 GLU A 36 5.195 2.511 -5.788 1.00 0.00 O ATOM 558 OE2 GLU A 36 4.181 3.708 -4.259 1.00 0.00 O ATOM 0 H GLU A 36 1.778 1.050 -2.898 1.00 0.00 H new ATOM 0 HA GLU A 36 1.399 2.181 -5.532 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.839 -0.389 -4.877 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.197 0.784 -6.130 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.417 1.580 -3.228 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.697 0.644 -3.974 1.00 0.00 H new ATOM 565 N ASP A 37 -0.225 0.664 -6.586 1.00 0.00 N ATOM 566 CA ASP A 37 -1.280 -0.146 -7.179 1.00 0.00 C ATOM 567 C ASP A 37 -0.711 -1.375 -7.882 1.00 0.00 C ATOM 568 O ASP A 37 0.114 -1.268 -8.793 1.00 0.00 O ATOM 569 CB ASP A 37 -2.110 0.688 -8.153 1.00 0.00 C ATOM 570 CG ASP A 37 -3.323 -0.059 -8.651 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.158 -1.041 -9.399 1.00 0.00 O ATOM 572 OD2 ASP A 37 -4.451 0.329 -8.295 1.00 0.00 O ATOM 0 H ASP A 37 -0.042 1.538 -7.079 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.926 -0.492 -6.373 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.428 1.608 -7.662 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.490 0.977 -9.001 1.00 0.00 H new ATOM 577 N PRO A 38 -1.134 -2.562 -7.435 1.00 0.00 N ATOM 578 CA PRO A 38 -0.665 -3.836 -7.968 1.00 0.00 C ATOM 579 C PRO A 38 -1.519 -4.414 -9.107 1.00 0.00 C ATOM 580 O PRO A 38 -1.381 -5.595 -9.432 1.00 0.00 O ATOM 581 CB PRO A 38 -0.764 -4.733 -6.741 1.00 0.00 C ATOM 582 CG PRO A 38 -1.975 -4.236 -6.021 1.00 0.00 C ATOM 583 CD PRO A 38 -2.073 -2.758 -6.318 1.00 0.00 C ATOM 0 HA PRO A 38 0.323 -3.740 -8.418 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.869 -5.781 -7.021 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.128 -4.657 -6.119 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.869 -4.760 -6.358 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.888 -4.411 -4.949 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.088 -2.472 -6.594 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.796 -2.157 -5.452 1.00 0.00 H new ATOM 591 N ARG A 39 -2.405 -3.625 -9.713 1.00 0.00 N ATOM 592 CA ARG A 39 -3.166 -4.117 -10.842 1.00 0.00 C ATOM 593 C ARG A 39 -2.471 -3.733 -12.143 1.00 0.00 C ATOM 594 O ARG A 39 -2.720 -4.321 -13.197 1.00 0.00 O ATOM 595 CB ARG A 39 -4.589 -3.571 -10.810 1.00 0.00 C ATOM 596 CG ARG A 39 -4.749 -2.265 -11.553 1.00 0.00 C ATOM 597 CD ARG A 39 -6.097 -1.644 -11.277 1.00 0.00 C ATOM 598 NE ARG A 39 -5.969 -0.527 -10.356 1.00 0.00 N ATOM 599 CZ ARG A 39 -6.694 0.589 -10.399 1.00 0.00 C ATOM 600 NH1 ARG A 39 -7.628 0.766 -11.326 1.00 0.00 N ATOM 601 NH2 ARG A 39 -6.475 1.537 -9.505 1.00 0.00 N ATOM 0 H ARG A 39 -2.606 -2.662 -9.442 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.221 -5.204 -10.782 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.264 -4.311 -11.241 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.892 -3.430 -9.773 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.960 -1.575 -11.256 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.636 -2.436 -12.624 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.544 -1.303 -12.211 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.769 -2.393 -10.857 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.269 -0.604 -9.619 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.800 0.040 -12.021 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.173 1.628 -11.343 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.757 1.410 -8.792 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.024 2.396 -9.528 1.00 0.00 H new