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 Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc=-0.00786 K(o=-0.0079,f=-1.4) USER MOD Single : A 28 HIS : no HD1:sc= 0.303 K(o=0.3,f=-5.5!) USER MOD Single : A 29 ASN : amide:sc= 1.14 K(o=1.1,f=-0.074) USER MOD Single : A 30 THR OG1 : rot -64:sc= 1.21 USER MOD Single : A 31 LYS NZ :NH3+ 141:sc= 0.136 (180deg=-0.477) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00261 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -9.312 -4.431 -8.272 1.00 0.00 N ATOM 110 CA LEU A 9 -8.237 -5.353 -7.953 1.00 0.00 C ATOM 111 C LEU A 9 -8.853 -6.710 -7.637 1.00 0.00 C ATOM 112 O LEU A 9 -10.076 -6.847 -7.688 1.00 0.00 O ATOM 113 CB LEU A 9 -7.424 -4.835 -6.756 1.00 0.00 C ATOM 114 CG LEU A 9 -7.230 -3.320 -6.691 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.020 -2.725 -5.536 1.00 0.00 C ATOM 116 CD2 LEU A 9 -5.755 -2.996 -6.549 1.00 0.00 C ATOM 0 HA LEU A 9 -7.557 -5.443 -8.800 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.916 -5.159 -5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.442 -5.308 -6.776 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.602 -2.879 -7.616 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.867 -1.646 -5.508 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.080 -2.938 -5.672 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.679 -3.164 -4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.623 -1.915 -6.503 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.370 -3.448 -5.635 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.211 -3.392 -7.407 1.00 0.00 H new ATOM 128 N PRO A 10 -8.049 -7.745 -7.335 1.00 0.00 N ATOM 129 CA PRO A 10 -8.590 -9.018 -6.859 1.00 0.00 C ATOM 130 C PRO A 10 -9.490 -8.808 -5.641 1.00 0.00 C ATOM 131 O PRO A 10 -9.254 -7.900 -4.843 1.00 0.00 O ATOM 132 CB PRO A 10 -7.341 -9.819 -6.487 1.00 0.00 C ATOM 133 CG PRO A 10 -6.257 -9.240 -7.329 1.00 0.00 C ATOM 134 CD PRO A 10 -6.576 -7.779 -7.454 1.00 0.00 C ATOM 0 HA PRO A 10 -9.211 -9.521 -7.601 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.111 -9.725 -5.426 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -7.476 -10.881 -6.691 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.281 -9.389 -6.868 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.224 -9.719 -8.308 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.095 -7.193 -6.671 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.239 -7.373 -8.408 1.00 0.00 H new ATOM 142 N PRO A 11 -10.538 -9.634 -5.486 1.00 0.00 N ATOM 143 CA PRO A 11 -11.529 -9.498 -4.397 1.00 0.00 C ATOM 144 C PRO A 11 -10.948 -9.696 -2.991 1.00 0.00 C ATOM 145 O PRO A 11 -11.693 -9.806 -2.015 1.00 0.00 O ATOM 146 CB PRO A 11 -12.551 -10.600 -4.701 1.00 0.00 C ATOM 147 CG PRO A 11 -12.341 -10.934 -6.136 1.00 0.00 C ATOM 148 CD PRO A 11 -10.874 -10.747 -6.383 1.00 0.00 C ATOM 0 HA PRO A 11 -11.940 -8.489 -4.377 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.393 -11.471 -4.066 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.569 -10.255 -4.521 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.647 -11.958 -6.349 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.933 -10.284 -6.780 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.305 -11.646 -6.145 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.666 -10.505 -7.425 1.00 0.00 H new ATOM 156 N GLY A 12 -9.629 -9.756 -2.896 1.00 0.00 N ATOM 157 CA GLY A 12 -8.974 -9.830 -1.608 1.00 0.00 C ATOM 158 C GLY A 12 -8.197 -8.564 -1.307 1.00 0.00 C ATOM 159 O GLY A 12 -7.574 -8.441 -0.253 1.00 0.00 O ATOM 0 H GLY A 12 -8.996 -9.755 -3.696 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.718 -9.995 -0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.299 -10.686 -1.591 1.00 0.00 H new ATOM 163 N TRP A 13 -8.236 -7.623 -2.241 1.00 0.00 N ATOM 164 CA TRP A 13 -7.530 -6.360 -2.095 1.00 0.00 C ATOM 165 C TRP A 13 -8.505 -5.241 -1.764 1.00 0.00 C ATOM 166 O TRP A 13 -9.511 -5.056 -2.451 1.00 0.00 O ATOM 167 CB TRP A 13 -6.781 -6.016 -3.379 1.00 0.00 C ATOM 168 CG TRP A 13 -5.500 -6.772 -3.549 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.356 -8.039 -4.028 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.184 -6.307 -3.236 1.00 0.00 C ATOM 171 NE1 TRP A 13 -4.030 -8.389 -4.044 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.290 -7.345 -3.556 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.672 -5.114 -2.718 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.914 -7.225 -3.376 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.307 -4.996 -2.537 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.441 -6.047 -2.867 1.00 0.00 C ATOM 0 H TRP A 13 -8.754 -7.714 -3.115 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.814 -6.465 -1.280 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.428 -6.219 -4.232 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.566 -4.947 -3.389 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.168 -8.675 -4.348 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.656 -9.281 -4.367 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.332 -4.298 -2.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.244 -8.034 -3.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.901 -4.079 -2.135 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.379 -5.924 -2.716 1.00 0.00 H new ATOM 187 N GLU A 14 -8.204 -4.496 -0.717 1.00 0.00 N ATOM 188 CA GLU A 14 -9.066 -3.413 -0.286 1.00 0.00 C ATOM 189 C GLU A 14 -8.362 -2.072 -0.443 1.00 0.00 C ATOM 190 O GLU A 14 -7.393 -1.786 0.258 1.00 0.00 O ATOM 191 CB GLU A 14 -9.472 -3.621 1.170 1.00 0.00 C ATOM 192 CG GLU A 14 -10.745 -2.895 1.559 1.00 0.00 C ATOM 193 CD GLU A 14 -11.004 -2.943 3.049 1.00 0.00 C ATOM 194 OE1 GLU A 14 -11.133 -4.058 3.596 1.00 0.00 O ATOM 195 OE2 GLU A 14 -11.084 -1.872 3.682 1.00 0.00 O ATOM 0 H GLU A 14 -7.367 -4.622 -0.148 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.959 -3.410 -0.911 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.603 -4.688 1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.661 -3.284 1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.680 -1.856 1.238 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.589 -3.339 1.032 1.00 0.00 H new ATOM 202 N MET A 15 -8.836 -1.260 -1.375 1.00 0.00 N ATOM 203 CA MET A 15 -8.289 0.077 -1.553 1.00 0.00 C ATOM 204 C MET A 15 -8.966 1.058 -0.607 1.00 0.00 C ATOM 205 O MET A 15 -10.170 1.299 -0.692 1.00 0.00 O ATOM 206 CB MET A 15 -8.429 0.559 -3.003 1.00 0.00 C ATOM 207 CG MET A 15 -9.833 0.462 -3.573 1.00 0.00 C ATOM 208 SD MET A 15 -10.223 1.832 -4.681 1.00 0.00 S ATOM 209 CE MET A 15 -11.916 2.173 -4.201 1.00 0.00 C ATOM 0 H MET A 15 -9.592 -1.500 -2.016 1.00 0.00 H new ATOM 0 HA MET A 15 -7.226 0.030 -1.319 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.100 1.597 -3.060 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.756 -0.024 -3.632 1.00 0.00 H new ATOM 0 HG2 MET A 15 -9.939 -0.479 -4.112 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.554 0.443 -2.755 1.00 0.00 H new ATOM 0 HE1 MET A 15 -12.304 2.999 -4.797 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.527 1.286 -4.369 1.00 0.00 H new ATOM 0 HE3 MET A 15 -11.948 2.441 -3.145 1.00 0.00 H new ATOM 219 N ARG A 16 -8.188 1.600 0.311 1.00 0.00 N ATOM 220 CA ARG A 16 -8.684 2.598 1.235 1.00 0.00 C ATOM 221 C ARG A 16 -7.997 3.921 0.959 1.00 0.00 C ATOM 222 O ARG A 16 -6.816 3.953 0.619 1.00 0.00 O ATOM 223 CB ARG A 16 -8.437 2.166 2.679 1.00 0.00 C ATOM 224 CG ARG A 16 -9.348 1.041 3.142 1.00 0.00 C ATOM 225 CD ARG A 16 -8.740 0.281 4.309 1.00 0.00 C ATOM 226 NE ARG A 16 -9.078 0.892 5.592 1.00 0.00 N ATOM 227 CZ ARG A 16 -10.150 0.563 6.315 1.00 0.00 C ATOM 228 NH1 ARG A 16 -10.994 -0.369 5.889 1.00 0.00 N ATOM 229 NH2 ARG A 16 -10.380 1.171 7.472 1.00 0.00 N ATOM 0 H ARG A 16 -7.204 1.363 0.436 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.759 2.710 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.400 1.848 2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.573 3.026 3.335 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.314 1.451 3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.531 0.355 2.315 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.093 -0.750 4.294 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.656 0.249 4.196 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.457 1.614 5.957 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.826 -0.842 5.001 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.810 -0.613 6.450 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.738 1.889 7.807 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.199 0.921 8.026 1.00 0.00 H new ATOM 243 N ILE A 17 -8.728 5.009 1.078 1.00 0.00 N ATOM 244 CA ILE A 17 -8.149 6.313 0.827 1.00 0.00 C ATOM 245 C ILE A 17 -7.635 6.919 2.121 1.00 0.00 C ATOM 246 O ILE A 17 -8.410 7.426 2.936 1.00 0.00 O ATOM 247 CB ILE A 17 -9.144 7.288 0.167 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.110 6.541 -0.767 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.391 8.378 -0.586 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.459 5.991 -2.022 1.00 0.00 C ATOM 0 H ILE A 17 -9.713 5.019 1.344 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.325 6.160 0.130 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.739 7.757 0.951 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.566 5.718 -0.217 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.915 7.217 -1.055 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.104 9.060 -1.048 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.759 8.930 0.109 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.771 7.924 -1.359 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.208 5.479 -2.626 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.027 6.810 -2.597 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.673 5.288 -1.746 1.00 0.00 H new ATOM 262 N ALA A 18 -6.324 6.847 2.306 1.00 0.00 N ATOM 263 CA ALA A 18 -5.685 7.395 3.490 1.00 0.00 C ATOM 264 C ALA A 18 -5.904 8.901 3.563 1.00 0.00 C ATOM 265 O ALA A 18 -6.088 9.554 2.532 1.00 0.00 O ATOM 266 CB ALA A 18 -4.197 7.076 3.478 1.00 0.00 C ATOM 0 H ALA A 18 -5.680 6.411 1.645 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.134 6.938 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.729 7.492 4.370 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.057 5.995 3.465 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.738 7.512 2.591 1.00 0.00 H new ATOM 272 N PRO A 19 -5.877 9.477 4.778 1.00 0.00 N ATOM 273 CA PRO A 19 -6.040 10.927 4.981 1.00 0.00 C ATOM 274 C PRO A 19 -5.026 11.744 4.180 1.00 0.00 C ATOM 275 O PRO A 19 -5.199 12.948 3.975 1.00 0.00 O ATOM 276 CB PRO A 19 -5.805 11.106 6.482 1.00 0.00 C ATOM 277 CG PRO A 19 -6.118 9.781 7.080 1.00 0.00 C ATOM 278 CD PRO A 19 -5.707 8.762 6.058 1.00 0.00 C ATOM 0 HA PRO A 19 -7.016 11.277 4.645 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.776 11.399 6.688 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.447 11.886 6.892 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.577 9.637 8.015 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.180 9.697 7.310 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.676 8.439 6.204 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.331 7.870 6.106 1.00 0.00 H new ATOM 286 N ASN A 20 -3.970 11.072 3.729 1.00 0.00 N ATOM 287 CA ASN A 20 -2.942 11.684 2.892 1.00 0.00 C ATOM 288 C ASN A 20 -3.535 12.130 1.563 1.00 0.00 C ATOM 289 O ASN A 20 -3.030 13.045 0.919 1.00 0.00 O ATOM 290 CB ASN A 20 -1.808 10.686 2.613 1.00 0.00 C ATOM 291 CG ASN A 20 -0.940 10.396 3.824 1.00 0.00 C ATOM 292 OD1 ASN A 20 -1.435 10.269 4.945 1.00 0.00 O ATOM 293 ND2 ASN A 20 0.360 10.282 3.601 1.00 0.00 N ATOM 0 H ASN A 20 -3.803 10.087 3.934 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.547 12.547 3.428 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.238 9.751 2.253 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.180 11.077 1.812 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.994 10.081 4.374 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.727 10.395 2.656 1.00 0.00 H new ATOM 300 N GLY A 21 -4.613 11.467 1.160 1.00 0.00 N ATOM 301 CA GLY A 21 -5.225 11.742 -0.121 1.00 0.00 C ATOM 302 C GLY A 21 -4.899 10.670 -1.139 1.00 0.00 C ATOM 303 O GLY A 21 -5.348 10.728 -2.282 1.00 0.00 O ATOM 0 H GLY A 21 -5.075 10.739 1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.306 11.812 -0.000 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.882 12.709 -0.488 1.00 0.00 H new ATOM 307 N ARG A 22 -4.121 9.681 -0.713 1.00 0.00 N ATOM 308 CA ARG A 22 -3.670 8.623 -1.604 1.00 0.00 C ATOM 309 C ARG A 22 -4.391 7.313 -1.314 1.00 0.00 C ATOM 310 O ARG A 22 -4.423 6.856 -0.170 1.00 0.00 O ATOM 311 CB ARG A 22 -2.160 8.398 -1.474 1.00 0.00 C ATOM 312 CG ARG A 22 -1.386 9.609 -0.981 1.00 0.00 C ATOM 313 CD ARG A 22 -0.803 10.402 -2.140 1.00 0.00 C ATOM 314 NE ARG A 22 0.644 10.223 -2.255 1.00 0.00 N ATOM 315 CZ ARG A 22 1.247 9.611 -3.275 1.00 0.00 C ATOM 316 NH1 ARG A 22 0.536 9.121 -4.284 1.00 0.00 N ATOM 317 NH2 ARG A 22 2.568 9.499 -3.290 1.00 0.00 N ATOM 0 H ARG A 22 -3.790 9.592 0.248 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.901 8.943 -2.620 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.986 7.567 -0.790 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.764 8.099 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.044 10.250 -0.394 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.583 9.285 -0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.281 10.091 -3.069 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.028 11.460 -2.004 1.00 0.00 H new ATOM 0 HE ARG A 22 1.231 10.590 -1.506 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.480 9.211 -4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.006 8.655 -5.060 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.121 9.880 -2.522 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.031 9.031 -4.069 1.00 0.00 H new ATOM 331 N PRO A 23 -5.016 6.722 -2.340 1.00 0.00 N ATOM 332 CA PRO A 23 -5.545 5.357 -2.271 1.00 0.00 C ATOM 333 C PRO A 23 -4.448 4.349 -1.963 1.00 0.00 C ATOM 334 O PRO A 23 -3.447 4.277 -2.676 1.00 0.00 O ATOM 335 CB PRO A 23 -6.084 5.107 -3.684 1.00 0.00 C ATOM 336 CG PRO A 23 -6.350 6.464 -4.232 1.00 0.00 C ATOM 337 CD PRO A 23 -5.293 7.353 -3.639 1.00 0.00 C ATOM 0 HA PRO A 23 -6.293 5.249 -1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.359 4.568 -4.295 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.992 4.504 -3.661 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.297 6.464 -5.321 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.348 6.807 -3.961 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.402 7.393 -4.266 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.647 8.377 -3.522 1.00 0.00 H new ATOM 345 N PHE A 24 -4.625 3.584 -0.905 1.00 0.00 N ATOM 346 CA PHE A 24 -3.681 2.536 -0.579 1.00 0.00 C ATOM 347 C PHE A 24 -4.389 1.195 -0.547 1.00 0.00 C ATOM 348 O PHE A 24 -5.507 1.072 -0.038 1.00 0.00 O ATOM 349 CB PHE A 24 -2.943 2.826 0.740 1.00 0.00 C ATOM 350 CG PHE A 24 -3.728 2.580 2.001 1.00 0.00 C ATOM 351 CD1 PHE A 24 -3.744 1.328 2.608 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.423 3.615 2.598 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.444 1.122 3.779 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.128 3.415 3.767 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.137 2.166 4.362 1.00 0.00 C ATOM 0 H PHE A 24 -5.410 3.668 -0.259 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.919 2.502 -1.357 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.041 2.214 0.771 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.622 3.868 0.733 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.203 0.509 2.158 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.414 4.594 2.143 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.450 0.145 4.240 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.672 4.232 4.217 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.684 2.007 5.280 1.00 0.00 H new ATOM 365 N PHE A 25 -3.743 0.199 -1.111 1.00 0.00 N ATOM 366 CA PHE A 25 -4.335 -1.111 -1.261 1.00 0.00 C ATOM 367 C PHE A 25 -3.815 -2.049 -0.202 1.00 0.00 C ATOM 368 O PHE A 25 -2.632 -2.397 -0.171 1.00 0.00 O ATOM 369 CB PHE A 25 -4.054 -1.663 -2.658 1.00 0.00 C ATOM 370 CG PHE A 25 -4.279 -0.651 -3.742 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.556 -0.394 -4.207 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.219 0.054 -4.283 1.00 0.00 C ATOM 373 CE1 PHE A 25 -5.773 0.545 -5.193 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.429 0.994 -5.271 1.00 0.00 C ATOM 375 CZ PHE A 25 -4.707 1.240 -5.726 1.00 0.00 C ATOM 0 H PHE A 25 -2.794 0.274 -1.478 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.414 -1.022 -1.137 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.023 -2.014 -2.704 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.693 -2.528 -2.837 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.394 -0.936 -3.793 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.216 -0.133 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.775 0.736 -5.547 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.593 1.536 -5.687 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.873 1.976 -6.499 1.00 0.00 H new ATOM 385 N ILE A 26 -4.706 -2.429 0.681 1.00 0.00 N ATOM 386 CA ILE A 26 -4.378 -3.353 1.724 1.00 0.00 C ATOM 387 C ILE A 26 -4.878 -4.750 1.350 1.00 0.00 C ATOM 388 O ILE A 26 -6.068 -4.968 1.102 1.00 0.00 O ATOM 389 CB ILE A 26 -4.925 -2.867 3.093 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.203 -3.590 4.228 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.437 -3.005 3.201 1.00 0.00 C ATOM 392 CD1 ILE A 26 -4.870 -4.868 4.692 1.00 0.00 C ATOM 0 H ILE A 26 -5.673 -2.105 0.692 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.295 -3.407 1.833 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.720 -1.800 3.175 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.189 -3.823 3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.119 -2.912 5.077 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.766 -2.651 4.178 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.913 -2.411 2.421 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.716 -4.052 3.082 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.286 -5.311 5.499 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.875 -4.645 5.051 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.930 -5.570 3.860 1.00 0.00 H new ATOM 404 N ASP A 27 -3.943 -5.677 1.248 1.00 0.00 N ATOM 405 CA ASP A 27 -4.253 -7.040 0.853 1.00 0.00 C ATOM 406 C ASP A 27 -4.721 -7.837 2.064 1.00 0.00 C ATOM 407 O ASP A 27 -4.103 -7.783 3.124 1.00 0.00 O ATOM 408 CB ASP A 27 -3.024 -7.700 0.225 1.00 0.00 C ATOM 409 CG ASP A 27 -3.077 -9.206 0.311 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.867 -9.820 -0.432 1.00 0.00 O ATOM 411 OD2 ASP A 27 -2.342 -9.781 1.133 1.00 0.00 O ATOM 0 H ASP A 27 -2.954 -5.509 1.435 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.053 -7.022 0.113 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.947 -7.400 -0.820 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.125 -7.341 0.726 1.00 0.00 H new ATOM 416 N HIS A 28 -5.820 -8.558 1.914 1.00 0.00 N ATOM 417 CA HIS A 28 -6.383 -9.306 3.025 1.00 0.00 C ATOM 418 C HIS A 28 -6.020 -10.787 2.941 1.00 0.00 C ATOM 419 O HIS A 28 -6.538 -11.602 3.704 1.00 0.00 O ATOM 420 CB HIS A 28 -7.901 -9.131 3.068 1.00 0.00 C ATOM 421 CG HIS A 28 -8.335 -7.770 3.517 1.00 0.00 C ATOM 422 ND1 HIS A 28 -8.107 -7.282 4.785 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.993 -6.792 2.856 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.607 -6.067 4.883 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.152 -5.743 3.727 1.00 0.00 N ATOM 0 H HIS A 28 -6.337 -8.641 1.039 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.955 -8.910 3.946 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.309 -9.324 2.076 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.326 -9.878 3.738 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.331 -6.829 1.831 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.576 -5.441 5.763 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.615 -4.859 3.515 1.00 0.00 H new ATOM 434 N ASN A 29 -5.134 -11.135 2.014 1.00 0.00 N ATOM 435 CA ASN A 29 -4.668 -12.507 1.879 1.00 0.00 C ATOM 436 C ASN A 29 -3.463 -12.735 2.779 1.00 0.00 C ATOM 437 O ASN A 29 -3.475 -13.599 3.656 1.00 0.00 O ATOM 438 CB ASN A 29 -4.284 -12.798 0.429 1.00 0.00 C ATOM 439 CG ASN A 29 -5.473 -12.793 -0.508 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.227 -13.764 -0.580 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.649 -11.703 -1.238 1.00 0.00 N ATOM 0 H ASN A 29 -4.725 -10.483 1.345 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.474 -13.179 2.174 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.561 -12.055 0.094 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.791 -13.769 0.377 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.432 -11.646 -1.889 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.002 -10.920 -1.149 1.00 0.00 H new ATOM 448 N THR A 30 -2.430 -11.940 2.556 1.00 0.00 N ATOM 449 CA THR A 30 -1.212 -12.010 3.341 1.00 0.00 C ATOM 450 C THR A 30 -1.222 -10.924 4.409 1.00 0.00 C ATOM 451 O THR A 30 -0.560 -11.046 5.443 1.00 0.00 O ATOM 452 CB THR A 30 0.034 -11.846 2.444 1.00 0.00 C ATOM 453 OG1 THR A 30 0.079 -10.524 1.886 1.00 0.00 O ATOM 454 CG2 THR A 30 0.020 -12.866 1.316 1.00 0.00 C ATOM 0 H THR A 30 -2.413 -11.228 1.825 1.00 0.00 H new ATOM 0 HA THR A 30 -1.168 -12.990 3.816 1.00 0.00 H new ATOM 0 HB THR A 30 0.917 -12.008 3.062 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.690 -10.393 1.293 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.906 -12.734 0.695 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.017 -13.872 1.735 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.873 -12.724 0.708 1.00 0.00 H new ATOM 462 N LYS A 31 -2.007 -9.876 4.136 1.00 0.00 N ATOM 463 CA LYS A 31 -2.162 -8.719 5.021 1.00 0.00 C ATOM 464 C LYS A 31 -0.980 -7.771 4.887 1.00 0.00 C ATOM 465 O LYS A 31 -0.153 -7.655 5.793 1.00 0.00 O ATOM 466 CB LYS A 31 -2.355 -9.129 6.487 1.00 0.00 C ATOM 467 CG LYS A 31 -3.786 -9.495 6.835 1.00 0.00 C ATOM 468 CD LYS A 31 -3.965 -10.998 6.959 1.00 0.00 C ATOM 469 CE LYS A 31 -3.259 -11.541 8.189 1.00 0.00 C ATOM 470 NZ LYS A 31 -2.049 -12.330 7.838 1.00 0.00 N ATOM 0 H LYS A 31 -2.560 -9.808 3.282 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.067 -8.200 4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.709 -9.979 6.705 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.032 -8.310 7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.067 -9.016 7.773 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.457 -9.110 6.067 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.027 -11.236 7.013 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.573 -11.487 6.067 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.975 -10.713 8.838 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.948 -12.168 8.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.294 -12.132 8.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.278 -13.344 7.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.728 -12.067 6.885 1.00 0.00 H new ATOM 484 N THR A 32 -0.901 -7.103 3.748 1.00 0.00 N ATOM 485 CA THR A 32 0.116 -6.092 3.529 1.00 0.00 C ATOM 486 C THR A 32 -0.511 -4.805 3.028 1.00 0.00 C ATOM 487 O THR A 32 -1.671 -4.779 2.613 1.00 0.00 O ATOM 488 CB THR A 32 1.209 -6.556 2.545 1.00 0.00 C ATOM 489 OG1 THR A 32 2.372 -5.728 2.658 1.00 0.00 O ATOM 490 CG2 THR A 32 0.714 -6.554 1.104 1.00 0.00 C ATOM 0 H THR A 32 -1.532 -7.245 2.959 1.00 0.00 H new ATOM 0 HA THR A 32 0.594 -5.916 4.493 1.00 0.00 H new ATOM 0 HB THR A 32 1.467 -7.581 2.811 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.056 -6.037 2.028 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.515 -6.887 0.444 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.137 -7.228 1.011 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.410 -5.545 0.825 1.00 0.00 H new ATOM 498 N THR A 33 0.274 -3.755 3.061 1.00 0.00 N ATOM 499 CA THR A 33 -0.207 -2.417 2.737 1.00 0.00 C ATOM 500 C THR A 33 0.679 -1.736 1.693 1.00 0.00 C ATOM 501 O THR A 33 1.822 -1.381 1.979 1.00 0.00 O ATOM 502 CB THR A 33 -0.277 -1.539 4.000 1.00 0.00 C ATOM 503 OG1 THR A 33 0.293 -2.238 5.119 1.00 0.00 O ATOM 504 CG2 THR A 33 -1.716 -1.172 4.315 1.00 0.00 C ATOM 0 H THR A 33 1.262 -3.795 3.311 1.00 0.00 H new ATOM 0 HA THR A 33 -1.208 -2.531 2.320 1.00 0.00 H new ATOM 0 HB THR A 33 0.289 -0.626 3.814 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.246 -1.671 5.917 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.746 -0.551 5.211 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.143 -0.620 3.477 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.295 -2.080 4.484 1.00 0.00 H new ATOM 512 N THR A 34 0.161 -1.567 0.488 1.00 0.00 N ATOM 513 CA THR A 34 0.903 -0.899 -0.573 1.00 0.00 C ATOM 514 C THR A 34 0.110 0.285 -1.124 1.00 0.00 C ATOM 515 O THR A 34 -1.118 0.253 -1.154 1.00 0.00 O ATOM 516 CB THR A 34 1.255 -1.886 -1.714 1.00 0.00 C ATOM 517 OG1 THR A 34 2.269 -1.329 -2.561 1.00 0.00 O ATOM 518 CG2 THR A 34 0.030 -2.239 -2.548 1.00 0.00 C ATOM 0 H THR A 34 -0.771 -1.883 0.218 1.00 0.00 H new ATOM 0 HA THR A 34 1.833 -0.527 -0.145 1.00 0.00 H new ATOM 0 HB THR A 34 1.628 -2.800 -1.252 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.483 -1.964 -3.276 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.316 -2.933 -3.338 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.722 -2.704 -1.911 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.381 -1.333 -2.992 1.00 0.00 H new ATOM 526 N TRP A 35 0.802 1.337 -1.540 1.00 0.00 N ATOM 527 CA TRP A 35 0.138 2.467 -2.173 1.00 0.00 C ATOM 528 C TRP A 35 0.083 2.244 -3.670 1.00 0.00 C ATOM 529 O TRP A 35 -0.881 2.609 -4.338 1.00 0.00 O ATOM 530 CB TRP A 35 0.878 3.779 -1.922 1.00 0.00 C ATOM 531 CG TRP A 35 1.308 4.009 -0.513 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.477 3.612 0.052 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.588 4.720 0.499 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.536 4.024 1.355 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.385 4.711 1.656 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.653 5.364 0.539 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.982 5.325 2.840 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.050 5.969 1.710 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.237 5.949 2.844 1.00 0.00 C ATOM 0 H TRP A 35 1.814 1.431 -1.452 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.861 2.538 -1.743 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.759 3.808 -2.563 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.234 4.604 -2.227 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.249 3.052 -0.454 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.308 3.850 1.998 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.289 5.386 -0.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.607 5.309 3.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.007 6.468 1.752 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.577 6.437 3.746 1.00 0.00 H new ATOM 550 N GLU A 36 1.141 1.644 -4.180 1.00 0.00 N ATOM 551 CA GLU A 36 1.306 1.452 -5.606 1.00 0.00 C ATOM 552 C GLU A 36 0.346 0.388 -6.122 1.00 0.00 C ATOM 553 O GLU A 36 0.363 -0.751 -5.655 1.00 0.00 O ATOM 554 CB GLU A 36 2.752 1.064 -5.905 1.00 0.00 C ATOM 555 CG GLU A 36 3.769 2.029 -5.304 1.00 0.00 C ATOM 556 CD GLU A 36 4.330 2.994 -6.329 1.00 0.00 C ATOM 557 OE1 GLU A 36 3.718 4.058 -6.546 1.00 0.00 O ATOM 558 OE2 GLU A 36 5.382 2.689 -6.929 1.00 0.00 O ATOM 0 H GLU A 36 1.909 1.277 -3.618 1.00 0.00 H new ATOM 0 HA GLU A 36 1.075 2.386 -6.118 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.940 0.062 -5.520 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.894 1.022 -6.985 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.298 2.593 -4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.586 1.460 -4.860 1.00 0.00 H new ATOM 565 N ASP A 37 -0.492 0.783 -7.073 1.00 0.00 N ATOM 566 CA ASP A 37 -1.493 -0.107 -7.661 1.00 0.00 C ATOM 567 C ASP A 37 -0.814 -1.299 -8.341 1.00 0.00 C ATOM 568 O ASP A 37 -0.081 -1.137 -9.315 1.00 0.00 O ATOM 569 CB ASP A 37 -2.359 0.685 -8.658 1.00 0.00 C ATOM 570 CG ASP A 37 -3.499 -0.110 -9.278 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.553 -1.346 -9.113 1.00 0.00 O ATOM 572 OD2 ASP A 37 -4.360 0.513 -9.941 1.00 0.00 O ATOM 0 H ASP A 37 -0.499 1.727 -7.460 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.138 -0.500 -6.875 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.775 1.554 -8.148 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.719 1.061 -9.456 1.00 0.00 H new ATOM 577 N PRO A 38 -1.049 -2.514 -7.820 1.00 0.00 N ATOM 578 CA PRO A 38 -0.419 -3.736 -8.328 1.00 0.00 C ATOM 579 C PRO A 38 -0.866 -4.096 -9.745 1.00 0.00 C ATOM 580 O PRO A 38 -0.259 -4.941 -10.397 1.00 0.00 O ATOM 581 CB PRO A 38 -0.863 -4.815 -7.337 1.00 0.00 C ATOM 582 CG PRO A 38 -2.099 -4.279 -6.702 1.00 0.00 C ATOM 583 CD PRO A 38 -1.947 -2.785 -6.681 1.00 0.00 C ATOM 0 HA PRO A 38 0.663 -3.622 -8.400 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.059 -5.759 -7.845 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.090 -5.008 -6.593 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.985 -4.572 -7.266 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.220 -4.672 -5.692 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.907 -2.282 -6.798 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.518 -2.438 -5.741 1.00 0.00 H new ATOM 591 N ARG A 39 -1.914 -3.441 -10.230 1.00 0.00 N ATOM 592 CA ARG A 39 -2.431 -3.713 -11.563 1.00 0.00 C ATOM 593 C ARG A 39 -1.789 -2.781 -12.580 1.00 0.00 C ATOM 594 O ARG A 39 -2.118 -2.815 -13.767 1.00 0.00 O ATOM 595 CB ARG A 39 -3.947 -3.558 -11.590 1.00 0.00 C ATOM 596 CG ARG A 39 -4.646 -4.192 -10.398 1.00 0.00 C ATOM 597 CD ARG A 39 -5.960 -3.498 -10.089 1.00 0.00 C ATOM 598 NE ARG A 39 -5.894 -2.062 -10.341 1.00 0.00 N ATOM 599 CZ ARG A 39 -6.718 -1.410 -11.159 1.00 0.00 C ATOM 600 NH1 ARG A 39 -7.721 -2.052 -11.750 1.00 0.00 N ATOM 601 NH2 ARG A 39 -6.543 -0.115 -11.371 1.00 0.00 N ATOM 0 H ARG A 39 -2.421 -2.718 -9.719 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.183 -4.741 -11.825 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.195 -2.497 -11.623 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.333 -4.004 -12.506 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.830 -5.247 -10.602 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.994 -4.145 -9.525 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.753 -3.936 -10.696 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.224 -3.671 -9.046 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.172 -1.525 -9.861 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.861 -3.047 -11.577 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.350 -1.549 -12.376 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.780 0.379 -10.909 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.171 0.389 -11.997 1.00 0.00 H new