USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 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 12:sc= 1.1 USER MOD Set 1.2: A 32 THR OG1 : rot 74:sc= 1.27 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.26 K(o=-0.26,f=-1.3) USER MOD Single : A 28 HIS : no HD1:sc= 0.458 K(o=0.46,f=-5.3!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.263 F(o=-0.79,f=-0.26) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 2:sc= 0.826 USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -10.250 -4.304 -7.223 1.00 0.00 N ATOM 110 CA LEU A 9 -9.063 -5.141 -7.318 1.00 0.00 C ATOM 111 C LEU A 9 -9.435 -6.612 -7.072 1.00 0.00 C ATOM 112 O LEU A 9 -10.607 -6.912 -6.835 1.00 0.00 O ATOM 113 CB LEU A 9 -8.028 -4.647 -6.303 1.00 0.00 C ATOM 114 CG LEU A 9 -7.768 -3.141 -6.330 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.309 -2.482 -5.076 1.00 0.00 C ATOM 116 CD2 LEU A 9 -6.284 -2.862 -6.473 1.00 0.00 C ATOM 0 HA LEU A 9 -8.633 -5.074 -8.318 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.360 -4.926 -5.303 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.087 -5.167 -6.483 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.286 -2.720 -7.191 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.114 -1.410 -5.115 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.383 -2.653 -5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.819 -2.908 -4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.116 -1.785 -6.491 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.749 -3.299 -5.630 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.919 -3.301 -7.401 1.00 0.00 H new ATOM 128 N PRO A 10 -8.469 -7.559 -7.161 1.00 0.00 N ATOM 129 CA PRO A 10 -8.737 -8.982 -6.910 1.00 0.00 C ATOM 130 C PRO A 10 -9.276 -9.231 -5.502 1.00 0.00 C ATOM 131 O PRO A 10 -9.011 -8.452 -4.582 1.00 0.00 O ATOM 132 CB PRO A 10 -7.367 -9.652 -7.091 1.00 0.00 C ATOM 133 CG PRO A 10 -6.593 -8.704 -7.934 1.00 0.00 C ATOM 134 CD PRO A 10 -7.056 -7.338 -7.528 1.00 0.00 C ATOM 0 HA PRO A 10 -9.502 -9.373 -7.581 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.878 -9.819 -6.131 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -7.462 -10.625 -7.574 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.521 -8.819 -7.772 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.776 -8.882 -8.994 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.478 -6.949 -6.690 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.959 -6.621 -8.343 1.00 0.00 H new ATOM 142 N PRO A 11 -10.044 -10.321 -5.321 1.00 0.00 N ATOM 143 CA PRO A 11 -10.647 -10.675 -4.034 1.00 0.00 C ATOM 144 C PRO A 11 -9.634 -10.662 -2.893 1.00 0.00 C ATOM 145 O PRO A 11 -8.648 -11.403 -2.906 1.00 0.00 O ATOM 146 CB PRO A 11 -11.197 -12.094 -4.252 1.00 0.00 C ATOM 147 CG PRO A 11 -10.650 -12.541 -5.568 1.00 0.00 C ATOM 148 CD PRO A 11 -10.395 -11.295 -6.360 1.00 0.00 C ATOM 0 HA PRO A 11 -11.413 -9.957 -3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -10.884 -12.763 -3.450 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.287 -12.095 -4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.731 -13.112 -5.434 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.357 -13.191 -6.083 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.587 -11.430 -7.079 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.275 -10.986 -6.924 1.00 0.00 H new ATOM 156 N GLY A 12 -9.875 -9.800 -1.919 1.00 0.00 N ATOM 157 CA GLY A 12 -8.973 -9.683 -0.796 1.00 0.00 C ATOM 158 C GLY A 12 -8.311 -8.326 -0.746 1.00 0.00 C ATOM 159 O GLY A 12 -7.857 -7.890 0.310 1.00 0.00 O ATOM 0 H GLY A 12 -10.682 -9.177 -1.887 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.522 -9.854 0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.209 -10.458 -0.861 1.00 0.00 H new ATOM 163 N TRP A 13 -8.256 -7.655 -1.889 1.00 0.00 N ATOM 164 CA TRP A 13 -7.669 -6.328 -1.958 1.00 0.00 C ATOM 165 C TRP A 13 -8.684 -5.274 -1.547 1.00 0.00 C ATOM 166 O TRP A 13 -9.796 -5.228 -2.072 1.00 0.00 O ATOM 167 CB TRP A 13 -7.158 -6.041 -3.368 1.00 0.00 C ATOM 168 CG TRP A 13 -5.863 -6.718 -3.669 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.695 -7.914 -4.299 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.554 -6.241 -3.353 1.00 0.00 C ATOM 171 NE1 TRP A 13 -4.361 -8.210 -4.397 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.639 -7.201 -3.817 1.00 0.00 C ATOM 173 CE3 TRP A 13 -4.066 -5.097 -2.718 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -2.263 -7.050 -3.667 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.701 -4.947 -2.571 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.813 -5.922 -3.042 1.00 0.00 C ATOM 0 H TRP A 13 -8.610 -8.009 -2.778 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.827 -6.291 -1.267 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.907 -6.363 -4.092 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -7.036 -4.965 -3.492 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.496 -8.538 -4.667 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.969 -9.046 -4.831 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.744 -4.342 -2.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.576 -7.799 -4.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.312 -4.064 -2.085 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.751 -5.779 -2.908 1.00 0.00 H new ATOM 187 N GLU A 14 -8.298 -4.442 -0.599 1.00 0.00 N ATOM 188 CA GLU A 14 -9.176 -3.409 -0.084 1.00 0.00 C ATOM 189 C GLU A 14 -8.583 -2.029 -0.329 1.00 0.00 C ATOM 190 O GLU A 14 -7.597 -1.649 0.308 1.00 0.00 O ATOM 191 CB GLU A 14 -9.382 -3.624 1.411 1.00 0.00 C ATOM 192 CG GLU A 14 -10.729 -3.165 1.925 1.00 0.00 C ATOM 193 CD GLU A 14 -10.897 -3.464 3.398 1.00 0.00 C ATOM 194 OE1 GLU A 14 -9.926 -3.271 4.160 1.00 0.00 O ATOM 195 OE2 GLU A 14 -11.987 -3.911 3.800 1.00 0.00 O ATOM 0 H GLU A 14 -7.374 -4.462 -0.167 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.134 -3.469 -0.601 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.263 -4.684 1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.599 -3.094 1.954 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.837 -2.094 1.757 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.521 -3.658 1.361 1.00 0.00 H new ATOM 202 N MET A 15 -9.162 -1.283 -1.260 1.00 0.00 N ATOM 203 CA MET A 15 -8.720 0.082 -1.502 1.00 0.00 C ATOM 204 C MET A 15 -9.340 1.025 -0.479 1.00 0.00 C ATOM 205 O MET A 15 -10.565 1.138 -0.368 1.00 0.00 O ATOM 206 CB MET A 15 -9.041 0.540 -2.936 1.00 0.00 C ATOM 207 CG MET A 15 -10.524 0.627 -3.269 1.00 0.00 C ATOM 208 SD MET A 15 -11.231 -0.963 -3.745 1.00 0.00 S ATOM 209 CE MET A 15 -12.702 -0.429 -4.619 1.00 0.00 C ATOM 0 H MET A 15 -9.930 -1.596 -1.854 1.00 0.00 H new ATOM 0 HA MET A 15 -7.636 0.107 -1.391 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.590 1.519 -3.098 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.567 -0.149 -3.636 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.063 1.015 -2.405 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.668 1.340 -4.080 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.249 -1.301 -4.977 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.337 0.147 -3.945 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.416 0.193 -5.467 1.00 0.00 H new ATOM 219 N ARG A 16 -8.486 1.664 0.296 1.00 0.00 N ATOM 220 CA ARG A 16 -8.915 2.632 1.286 1.00 0.00 C ATOM 221 C ARG A 16 -8.151 3.928 1.077 1.00 0.00 C ATOM 222 O ARG A 16 -6.969 3.909 0.739 1.00 0.00 O ATOM 223 CB ARG A 16 -8.678 2.094 2.698 1.00 0.00 C ATOM 224 CG ARG A 16 -9.549 0.895 3.045 1.00 0.00 C ATOM 225 CD ARG A 16 -8.781 -0.132 3.859 1.00 0.00 C ATOM 226 NE ARG A 16 -8.563 0.319 5.229 1.00 0.00 N ATOM 227 CZ ARG A 16 -8.826 -0.412 6.310 1.00 0.00 C ATOM 228 NH1 ARG A 16 -9.301 -1.648 6.205 1.00 0.00 N ATOM 229 NH2 ARG A 16 -8.614 0.102 7.507 1.00 0.00 N ATOM 0 H ARG A 16 -7.476 1.527 0.257 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.983 2.818 1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.630 1.813 2.800 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.866 2.890 3.418 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.422 1.228 3.607 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.917 0.434 2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.330 -1.073 3.869 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.820 -0.329 3.383 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.184 1.256 5.368 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.470 -2.053 5.284 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.496 -2.192 7.045 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.252 1.051 7.598 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.812 -0.450 8.341 1.00 0.00 H new ATOM 243 N ILE A 17 -8.817 5.050 1.257 1.00 0.00 N ATOM 244 CA ILE A 17 -8.192 6.334 0.992 1.00 0.00 C ATOM 245 C ILE A 17 -7.617 6.924 2.270 1.00 0.00 C ATOM 246 O ILE A 17 -8.355 7.277 3.192 1.00 0.00 O ATOM 247 CB ILE A 17 -9.174 7.341 0.355 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.242 6.612 -0.476 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.412 8.338 -0.505 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.720 5.999 -1.758 1.00 0.00 C ATOM 0 H ILE A 17 -9.782 5.102 1.583 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.388 6.152 0.279 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.682 7.883 1.153 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.687 5.826 0.134 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.038 7.315 -0.721 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.113 9.044 -0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.695 8.879 0.113 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.881 7.806 -1.295 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.537 5.504 -2.284 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.302 6.781 -2.391 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.945 5.269 -1.523 1.00 0.00 H new ATOM 262 N ALA A 18 -6.295 7.009 2.326 1.00 0.00 N ATOM 263 CA ALA A 18 -5.613 7.584 3.471 1.00 0.00 C ATOM 264 C ALA A 18 -5.802 9.096 3.494 1.00 0.00 C ATOM 265 O ALA A 18 -5.997 9.711 2.443 1.00 0.00 O ATOM 266 CB ALA A 18 -4.133 7.230 3.428 1.00 0.00 C ATOM 0 H ALA A 18 -5.673 6.684 1.586 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.043 7.171 4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.629 7.666 4.291 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.017 6.146 3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.691 7.624 2.513 1.00 0.00 H new ATOM 272 N PRO A 19 -5.734 9.721 4.683 1.00 0.00 N ATOM 273 CA PRO A 19 -5.915 11.173 4.837 1.00 0.00 C ATOM 274 C PRO A 19 -4.879 11.979 4.055 1.00 0.00 C ATOM 275 O PRO A 19 -5.012 13.194 3.896 1.00 0.00 O ATOM 276 CB PRO A 19 -5.736 11.408 6.339 1.00 0.00 C ATOM 277 CG PRO A 19 -5.968 10.080 6.972 1.00 0.00 C ATOM 278 CD PRO A 19 -5.490 9.062 5.977 1.00 0.00 C ATOM 0 HA PRO A 19 -6.883 11.495 4.453 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.737 11.782 6.563 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.444 12.150 6.709 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.422 9.994 7.912 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.024 9.936 7.202 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.435 8.826 6.117 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.040 8.125 6.063 1.00 0.00 H new ATOM 286 N ASN A 20 -3.852 11.296 3.571 1.00 0.00 N ATOM 287 CA ASN A 20 -2.805 11.932 2.777 1.00 0.00 C ATOM 288 C ASN A 20 -3.272 12.123 1.337 1.00 0.00 C ATOM 289 O ASN A 20 -2.531 12.622 0.492 1.00 0.00 O ATOM 290 CB ASN A 20 -1.513 11.099 2.796 1.00 0.00 C ATOM 291 CG ASN A 20 -1.199 10.486 4.154 1.00 0.00 C ATOM 292 OD1 ASN A 20 -1.681 10.943 5.189 1.00 0.00 O ATOM 293 ND2 ASN A 20 -0.377 9.448 4.160 1.00 0.00 N ATOM 0 H ASN A 20 -3.719 10.295 3.714 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.596 12.906 3.220 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.595 10.301 2.058 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.679 11.731 2.491 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.125 9.002 5.042 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.005 9.095 3.283 1.00 0.00 H new ATOM 300 N GLY A 21 -4.489 11.664 1.057 1.00 0.00 N ATOM 301 CA GLY A 21 -5.107 11.897 -0.235 1.00 0.00 C ATOM 302 C GLY A 21 -4.844 10.759 -1.184 1.00 0.00 C ATOM 303 O GLY A 21 -5.261 10.780 -2.343 1.00 0.00 O ATOM 0 H GLY A 21 -5.062 11.130 1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.182 12.025 -0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.724 12.824 -0.661 1.00 0.00 H new ATOM 307 N ARG A 22 -4.164 9.750 -0.675 1.00 0.00 N ATOM 308 CA ARG A 22 -3.708 8.646 -1.492 1.00 0.00 C ATOM 309 C ARG A 22 -4.494 7.379 -1.190 1.00 0.00 C ATOM 310 O ARG A 22 -4.526 6.918 -0.044 1.00 0.00 O ATOM 311 CB ARG A 22 -2.209 8.391 -1.288 1.00 0.00 C ATOM 312 CG ARG A 22 -1.599 9.064 -0.066 1.00 0.00 C ATOM 313 CD ARG A 22 -0.197 9.563 -0.359 1.00 0.00 C ATOM 314 NE ARG A 22 -0.165 11.004 -0.622 1.00 0.00 N ATOM 315 CZ ARG A 22 0.930 11.659 -1.010 1.00 0.00 C ATOM 316 NH1 ARG A 22 2.072 11.000 -1.174 1.00 0.00 N ATOM 317 NH2 ARG A 22 0.886 12.968 -1.226 1.00 0.00 N ATOM 0 H ARG A 22 -3.914 9.674 0.311 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.877 8.920 -2.533 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.047 7.316 -1.210 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.675 8.731 -2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.228 9.898 0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.571 8.359 0.765 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.452 9.336 0.487 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.204 9.029 -1.221 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.027 11.535 -0.502 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.110 9.995 -1.003 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.911 11.499 -1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.012 13.477 -1.095 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.726 13.464 -1.523 1.00 0.00 H new ATOM 331 N PRO A 23 -5.173 6.825 -2.198 1.00 0.00 N ATOM 332 CA PRO A 23 -5.765 5.491 -2.111 1.00 0.00 C ATOM 333 C PRO A 23 -4.695 4.432 -1.906 1.00 0.00 C ATOM 334 O PRO A 23 -3.784 4.292 -2.725 1.00 0.00 O ATOM 335 CB PRO A 23 -6.432 5.293 -3.475 1.00 0.00 C ATOM 336 CG PRO A 23 -6.613 6.670 -4.013 1.00 0.00 C ATOM 337 CD PRO A 23 -5.450 7.464 -3.493 1.00 0.00 C ATOM 0 HA PRO A 23 -6.457 5.403 -1.273 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.810 4.689 -4.136 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.387 4.778 -3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.629 6.666 -5.103 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.559 7.099 -3.682 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.592 7.410 -4.163 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.699 8.519 -3.379 1.00 0.00 H new ATOM 345 N PHE A 24 -4.794 3.702 -0.814 1.00 0.00 N ATOM 346 CA PHE A 24 -3.873 2.619 -0.551 1.00 0.00 C ATOM 347 C PHE A 24 -4.634 1.310 -0.531 1.00 0.00 C ATOM 348 O PHE A 24 -5.772 1.238 -0.061 1.00 0.00 O ATOM 349 CB PHE A 24 -3.082 2.842 0.751 1.00 0.00 C ATOM 350 CG PHE A 24 -3.821 2.526 2.024 1.00 0.00 C ATOM 351 CD1 PHE A 24 -3.769 1.256 2.589 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.550 3.510 2.667 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.434 0.982 3.766 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.219 3.240 3.842 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.163 1.974 4.393 1.00 0.00 C ATOM 0 H PHE A 24 -5.504 3.840 -0.095 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.133 2.584 -1.351 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.179 2.232 0.715 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.762 3.883 0.787 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.202 0.477 2.101 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.596 4.502 2.243 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.385 -0.007 4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.787 4.018 4.332 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.688 1.760 5.312 1.00 0.00 H new ATOM 365 N PHE A 25 -4.012 0.290 -1.067 1.00 0.00 N ATOM 366 CA PHE A 25 -4.641 -0.997 -1.209 1.00 0.00 C ATOM 367 C PHE A 25 -4.044 -1.968 -0.233 1.00 0.00 C ATOM 368 O PHE A 25 -2.871 -2.342 -0.326 1.00 0.00 O ATOM 369 CB PHE A 25 -4.496 -1.504 -2.642 1.00 0.00 C ATOM 370 CG PHE A 25 -4.721 -0.431 -3.670 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.999 -0.132 -4.106 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.655 0.285 -4.192 1.00 0.00 C ATOM 373 CE1 PHE A 25 -6.217 0.858 -5.044 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.867 1.278 -5.130 1.00 0.00 C ATOM 375 CZ PHE A 25 -5.149 1.563 -5.557 1.00 0.00 C ATOM 0 H PHE A 25 -3.055 0.330 -1.417 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.705 -0.900 -0.992 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.498 -1.923 -2.774 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.206 -2.314 -2.809 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.839 -0.681 -3.707 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.650 0.065 -3.863 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.221 1.079 -5.375 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.030 1.831 -5.529 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.315 2.337 -6.292 1.00 0.00 H new ATOM 385 N ILE A 26 -4.850 -2.346 0.726 1.00 0.00 N ATOM 386 CA ILE A 26 -4.423 -3.283 1.716 1.00 0.00 C ATOM 387 C ILE A 26 -4.904 -4.684 1.346 1.00 0.00 C ATOM 388 O ILE A 26 -6.103 -4.954 1.240 1.00 0.00 O ATOM 389 CB ILE A 26 -4.870 -2.854 3.137 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.076 -3.636 4.184 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.374 -2.988 3.343 1.00 0.00 C ATOM 392 CD1 ILE A 26 -4.762 -4.881 4.707 1.00 0.00 C ATOM 0 H ILE A 26 -5.808 -2.014 0.837 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.333 -3.301 1.739 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.653 -1.792 3.254 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.117 -3.922 3.752 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.863 -2.976 5.025 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.632 -2.674 4.355 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.897 -2.358 2.623 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.670 -4.027 3.199 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.122 -5.367 5.444 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.708 -4.606 5.173 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.950 -5.567 3.881 1.00 0.00 H new ATOM 404 N ASP A 27 -3.949 -5.550 1.085 1.00 0.00 N ATOM 405 CA ASP A 27 -4.239 -6.917 0.706 1.00 0.00 C ATOM 406 C ASP A 27 -4.532 -7.742 1.951 1.00 0.00 C ATOM 407 O ASP A 27 -3.751 -7.752 2.904 1.00 0.00 O ATOM 408 CB ASP A 27 -3.063 -7.497 -0.085 1.00 0.00 C ATOM 409 CG ASP A 27 -2.651 -8.870 0.381 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.375 -9.842 0.103 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.604 -8.977 1.041 1.00 0.00 O ATOM 0 H ASP A 27 -2.954 -5.329 1.129 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.121 -6.944 0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.332 -7.544 -1.140 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.211 -6.822 -0.003 1.00 0.00 H new ATOM 416 N HIS A 28 -5.669 -8.411 1.952 1.00 0.00 N ATOM 417 CA HIS A 28 -6.088 -9.186 3.107 1.00 0.00 C ATOM 418 C HIS A 28 -5.791 -10.668 2.907 1.00 0.00 C ATOM 419 O HIS A 28 -6.199 -11.503 3.712 1.00 0.00 O ATOM 420 CB HIS A 28 -7.582 -8.983 3.376 1.00 0.00 C ATOM 421 CG HIS A 28 -7.918 -7.636 3.939 1.00 0.00 C ATOM 422 ND1 HIS A 28 -7.676 -7.287 5.249 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.486 -6.548 3.363 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.083 -6.049 5.457 1.00 0.00 C ATOM 425 NE2 HIS A 28 -8.577 -5.578 4.330 1.00 0.00 N ATOM 0 H HIS A 28 -6.320 -8.434 1.167 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.522 -8.834 3.970 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.132 -9.125 2.445 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.925 -9.752 4.069 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.807 -6.461 2.335 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.022 -5.513 6.392 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -8.964 -4.644 4.198 1.00 0.00 H new ATOM 434 N ASN A 29 -5.073 -10.994 1.838 1.00 0.00 N ATOM 435 CA ASN A 29 -4.732 -12.370 1.544 1.00 0.00 C ATOM 436 C ASN A 29 -3.357 -12.685 2.102 1.00 0.00 C ATOM 437 O ASN A 29 -3.170 -13.680 2.802 1.00 0.00 O ATOM 438 CB ASN A 29 -4.741 -12.614 0.035 1.00 0.00 C ATOM 439 CG ASN A 29 -6.060 -12.248 -0.615 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.018 -11.286 -1.522 1.00 0.00 O flip ATOM 441 ND2 ASN A 29 -7.105 -12.821 -0.308 1.00 0.00 N flip ATOM 0 H ASN A 29 -4.718 -10.318 1.162 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.474 -13.020 2.008 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.942 -12.034 -0.426 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.526 -13.665 -0.159 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.094 -13.558 0.397 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.982 -12.559 -0.758 1.00 0.00 H new ATOM 448 N THR A 30 -2.396 -11.826 1.796 1.00 0.00 N ATOM 449 CA THR A 30 -1.040 -12.000 2.290 1.00 0.00 C ATOM 450 C THR A 30 -0.664 -10.886 3.270 1.00 0.00 C ATOM 451 O THR A 30 0.487 -10.787 3.703 1.00 0.00 O ATOM 452 CB THR A 30 -0.024 -12.077 1.127 1.00 0.00 C ATOM 453 OG1 THR A 30 -0.070 -10.892 0.321 1.00 0.00 O ATOM 454 CG2 THR A 30 -0.324 -13.280 0.248 1.00 0.00 C ATOM 0 H THR A 30 -2.531 -11.003 1.209 1.00 0.00 H new ATOM 0 HA THR A 30 -1.004 -12.948 2.827 1.00 0.00 H new ATOM 0 HB THR A 30 0.971 -12.172 1.563 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.595 -10.204 0.780 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.398 -13.324 -0.568 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.256 -14.191 0.842 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.330 -13.189 -0.162 1.00 0.00 H new ATOM 462 N LYS A 31 -1.658 -10.065 3.615 1.00 0.00 N ATOM 463 CA LYS A 31 -1.521 -9.010 4.626 1.00 0.00 C ATOM 464 C LYS A 31 -0.420 -8.012 4.269 1.00 0.00 C ATOM 465 O LYS A 31 0.605 -7.939 4.946 1.00 0.00 O ATOM 466 CB LYS A 31 -1.250 -9.613 6.006 1.00 0.00 C ATOM 467 CG LYS A 31 -2.410 -10.423 6.560 1.00 0.00 C ATOM 468 CD LYS A 31 -1.917 -11.626 7.351 1.00 0.00 C ATOM 469 CE LYS A 31 -1.397 -12.720 6.432 1.00 0.00 C ATOM 470 NZ LYS A 31 0.042 -13.018 6.666 1.00 0.00 N ATOM 0 H LYS A 31 -2.588 -10.112 3.199 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.467 -8.469 4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.369 -10.252 5.946 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.014 -8.809 6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.024 -9.791 7.201 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.045 -10.759 5.741 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.126 -11.315 8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.729 -12.018 7.963 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.983 -13.627 6.583 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.539 -12.418 5.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.351 -13.769 6.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.606 -12.161 6.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.176 -13.332 7.648 1.00 0.00 H new ATOM 484 N THR A 32 -0.635 -7.250 3.210 1.00 0.00 N ATOM 485 CA THR A 32 0.311 -6.218 2.815 1.00 0.00 C ATOM 486 C THR A 32 -0.392 -4.881 2.592 1.00 0.00 C ATOM 487 O THR A 32 -1.532 -4.835 2.129 1.00 0.00 O ATOM 488 CB THR A 32 1.065 -6.607 1.532 1.00 0.00 C ATOM 489 OG1 THR A 32 0.853 -7.993 1.228 1.00 0.00 O ATOM 490 CG2 THR A 32 2.555 -6.342 1.681 1.00 0.00 C ATOM 0 H THR A 32 -1.455 -7.326 2.608 1.00 0.00 H new ATOM 0 HA THR A 32 1.026 -6.118 3.632 1.00 0.00 H new ATOM 0 HB THR A 32 0.678 -5.997 0.716 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.058 -8.118 0.890 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.068 -6.624 0.762 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.718 -5.282 1.877 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.948 -6.929 2.511 1.00 0.00 H new ATOM 498 N THR A 33 0.290 -3.797 2.923 1.00 0.00 N ATOM 499 CA THR A 33 -0.251 -2.460 2.729 1.00 0.00 C ATOM 500 C THR A 33 0.534 -1.728 1.647 1.00 0.00 C ATOM 501 O THR A 33 1.691 -1.360 1.848 1.00 0.00 O ATOM 502 CB THR A 33 -0.211 -1.637 4.032 1.00 0.00 C ATOM 503 OG1 THR A 33 0.433 -2.389 5.075 1.00 0.00 O ATOM 504 CG2 THR A 33 -1.611 -1.252 4.475 1.00 0.00 C ATOM 0 H THR A 33 1.225 -3.817 3.330 1.00 0.00 H new ATOM 0 HA THR A 33 -1.291 -2.569 2.423 1.00 0.00 H new ATOM 0 HB THR A 33 0.356 -0.727 3.837 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.454 -1.856 5.897 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.555 -0.672 5.396 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.087 -0.653 3.698 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.198 -2.154 4.649 1.00 0.00 H new ATOM 512 N THR A 34 -0.092 -1.531 0.498 1.00 0.00 N ATOM 513 CA THR A 34 0.580 -0.931 -0.640 1.00 0.00 C ATOM 514 C THR A 34 -0.157 0.330 -1.104 1.00 0.00 C ATOM 515 O THR A 34 -1.380 0.405 -1.032 1.00 0.00 O ATOM 516 CB THR A 34 0.692 -1.969 -1.791 1.00 0.00 C ATOM 517 OG1 THR A 34 1.891 -1.769 -2.551 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.510 -1.922 -2.721 1.00 0.00 C ATOM 0 H THR A 34 -1.067 -1.779 0.330 1.00 0.00 H new ATOM 0 HA THR A 34 1.585 -0.633 -0.341 1.00 0.00 H new ATOM 0 HB THR A 34 0.723 -2.952 -1.321 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.408 -1.035 -2.159 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.389 -2.664 -3.510 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.416 -2.138 -2.155 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.588 -0.930 -3.165 1.00 0.00 H new ATOM 526 N TRP A 35 0.594 1.332 -1.541 1.00 0.00 N ATOM 527 CA TRP A 35 0.006 2.534 -2.118 1.00 0.00 C ATOM 528 C TRP A 35 0.017 2.407 -3.626 1.00 0.00 C ATOM 529 O TRP A 35 -0.871 2.895 -4.326 1.00 0.00 O ATOM 530 CB TRP A 35 0.790 3.784 -1.720 1.00 0.00 C ATOM 531 CG TRP A 35 1.208 3.824 -0.285 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.324 3.262 0.256 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.521 4.471 0.788 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.376 3.518 1.602 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.278 4.262 1.954 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.663 5.211 0.876 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.887 4.769 3.193 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.049 5.710 2.100 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.279 5.490 3.244 1.00 0.00 C ATOM 0 H TRP A 35 1.613 1.336 -1.507 1.00 0.00 H new ATOM 0 HA TRP A 35 -1.013 2.634 -1.743 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.679 3.854 -2.346 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.181 4.662 -1.932 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.061 2.697 -0.295 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.110 3.206 2.238 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.265 5.388 -0.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.480 4.600 4.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -1.962 6.281 2.176 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.608 5.896 4.189 1.00 0.00 H new ATOM 550 N GLU A 36 1.049 1.743 -4.105 1.00 0.00 N ATOM 551 CA GLU A 36 1.231 1.502 -5.520 1.00 0.00 C ATOM 552 C GLU A 36 0.327 0.366 -5.959 1.00 0.00 C ATOM 553 O GLU A 36 0.526 -0.785 -5.558 1.00 0.00 O ATOM 554 CB GLU A 36 2.696 1.167 -5.812 1.00 0.00 C ATOM 555 CG GLU A 36 3.644 1.501 -4.665 1.00 0.00 C ATOM 556 CD GLU A 36 3.703 0.413 -3.615 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.367 -0.616 -3.849 1.00 0.00 O ATOM 558 OE2 GLU A 36 3.075 0.580 -2.546 1.00 0.00 O ATOM 0 H GLU A 36 1.788 1.354 -3.520 1.00 0.00 H new ATOM 0 HA GLU A 36 0.967 2.400 -6.078 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.777 0.104 -6.041 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.013 1.710 -6.703 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.644 1.669 -5.064 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.327 2.433 -4.198 1.00 0.00 H new ATOM 565 N ASP A 37 -0.670 0.700 -6.767 1.00 0.00 N ATOM 566 CA ASP A 37 -1.687 -0.236 -7.183 1.00 0.00 C ATOM 567 C ASP A 37 -1.080 -1.477 -7.825 1.00 0.00 C ATOM 568 O ASP A 37 -0.211 -1.386 -8.693 1.00 0.00 O ATOM 569 CB ASP A 37 -2.667 0.440 -8.150 1.00 0.00 C ATOM 570 CG ASP A 37 -2.132 1.702 -8.802 1.00 0.00 C ATOM 571 OD1 ASP A 37 -1.865 2.690 -8.085 1.00 0.00 O ATOM 572 OD2 ASP A 37 -2.004 1.722 -10.042 1.00 0.00 O ATOM 0 H ASP A 37 -0.790 1.637 -7.151 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.228 -0.556 -6.293 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.938 -0.271 -8.930 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.582 0.684 -7.610 1.00 0.00 H new ATOM 577 N PRO A 38 -1.543 -2.666 -7.402 1.00 0.00 N ATOM 578 CA PRO A 38 -1.036 -3.949 -7.906 1.00 0.00 C ATOM 579 C PRO A 38 -1.475 -4.235 -9.341 1.00 0.00 C ATOM 580 O PRO A 38 -1.343 -5.354 -9.830 1.00 0.00 O ATOM 581 CB PRO A 38 -1.648 -4.975 -6.952 1.00 0.00 C ATOM 582 CG PRO A 38 -2.889 -4.326 -6.449 1.00 0.00 C ATOM 583 CD PRO A 38 -2.588 -2.855 -6.378 1.00 0.00 C ATOM 0 HA PRO A 38 0.053 -3.965 -7.935 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.870 -5.911 -7.465 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.966 -5.213 -6.136 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.729 -4.521 -7.116 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.163 -4.716 -5.469 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.472 -2.254 -6.591 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.237 -2.565 -5.388 1.00 0.00 H new ATOM 591 N ARG A 39 -2.001 -3.216 -10.008 1.00 0.00 N ATOM 592 CA ARG A 39 -2.394 -3.331 -11.406 1.00 0.00 C ATOM 593 C ARG A 39 -1.220 -2.966 -12.306 1.00 0.00 C ATOM 594 O ARG A 39 -1.344 -2.922 -13.529 1.00 0.00 O ATOM 595 CB ARG A 39 -3.590 -2.422 -11.710 1.00 0.00 C ATOM 596 CG ARG A 39 -4.466 -2.135 -10.503 1.00 0.00 C ATOM 597 CD ARG A 39 -5.922 -2.460 -10.783 1.00 0.00 C ATOM 598 NE ARG A 39 -6.162 -3.901 -10.794 1.00 0.00 N ATOM 599 CZ ARG A 39 -7.369 -4.461 -10.833 1.00 0.00 C ATOM 600 NH1 ARG A 39 -8.461 -3.704 -10.903 1.00 0.00 N ATOM 601 NH2 ARG A 39 -7.482 -5.782 -10.830 1.00 0.00 N ATOM 0 H ARG A 39 -2.166 -2.296 -9.600 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.688 -4.363 -11.599 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.223 -1.478 -12.113 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.198 -2.886 -12.486 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.118 -2.721 -9.652 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.373 -1.085 -10.226 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.551 -1.992 -10.026 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.211 -2.036 -11.744 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.351 -4.519 -10.770 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.376 -2.688 -10.927 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.383 -4.140 -10.933 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.646 -6.365 -10.798 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.405 -6.215 -10.860 1.00 0.00 H new