USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 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 -87:sc= 2.19 USER MOD Set 1.2: A 32 THR OG1 : rot 89:sc= 1.16 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.239 K(o=-0.24,f=-1.4!) USER MOD Single : A 28 HIS : no HD1:sc= 0.921 K(o=0.92,f=-5.1!) USER MOD Single : A 29 ASN : amide:sc= -0.554! X(o=-0.55!,f=-0.18) 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 -125:sc= 0.458 USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -9.554 -3.946 -8.482 1.00 0.00 N ATOM 110 CA LEU A 9 -8.661 -5.014 -8.054 1.00 0.00 C ATOM 111 C LEU A 9 -9.481 -6.228 -7.630 1.00 0.00 C ATOM 112 O LEU A 9 -10.711 -6.166 -7.631 1.00 0.00 O ATOM 113 CB LEU A 9 -7.778 -4.537 -6.891 1.00 0.00 C ATOM 114 CG LEU A 9 -7.526 -3.032 -6.828 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.313 -2.395 -5.691 1.00 0.00 C ATOM 116 CD2 LEU A 9 -6.041 -2.768 -6.659 1.00 0.00 C ATOM 0 HA LEU A 9 -8.014 -5.292 -8.886 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.241 -4.849 -5.955 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.816 -5.046 -6.956 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.865 -2.583 -7.762 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.116 -1.323 -5.668 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.378 -2.565 -5.846 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.009 -2.840 -4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.865 -1.693 -6.615 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.692 -3.231 -5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.498 -3.190 -7.505 1.00 0.00 H new ATOM 128 N PRO A 10 -8.828 -7.356 -7.292 1.00 0.00 N ATOM 129 CA PRO A 10 -9.522 -8.533 -6.759 1.00 0.00 C ATOM 130 C PRO A 10 -10.219 -8.210 -5.438 1.00 0.00 C ATOM 131 O PRO A 10 -9.775 -7.327 -4.704 1.00 0.00 O ATOM 132 CB PRO A 10 -8.398 -9.557 -6.547 1.00 0.00 C ATOM 133 CG PRO A 10 -7.278 -9.084 -7.409 1.00 0.00 C ATOM 134 CD PRO A 10 -7.376 -7.587 -7.408 1.00 0.00 C ATOM 0 HA PRO A 10 -10.304 -8.895 -7.426 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.098 -9.603 -5.500 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.718 -10.559 -6.831 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.316 -9.415 -7.018 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.366 -9.482 -8.420 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.828 -7.146 -6.575 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.969 -7.154 -8.322 1.00 0.00 H new ATOM 142 N PRO A 11 -11.306 -8.930 -5.105 1.00 0.00 N ATOM 143 CA PRO A 11 -12.115 -8.651 -3.904 1.00 0.00 C ATOM 144 C PRO A 11 -11.357 -8.872 -2.592 1.00 0.00 C ATOM 145 O PRO A 11 -11.901 -8.656 -1.506 1.00 0.00 O ATOM 146 CB PRO A 11 -13.279 -9.638 -4.018 1.00 0.00 C ATOM 147 CG PRO A 11 -12.775 -10.724 -4.902 1.00 0.00 C ATOM 148 CD PRO A 11 -11.844 -10.063 -5.874 1.00 0.00 C ATOM 0 HA PRO A 11 -12.418 -7.604 -3.870 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.566 -10.025 -3.040 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -14.162 -9.160 -4.443 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.257 -11.490 -4.324 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.596 -11.218 -5.422 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.054 -10.740 -6.200 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.367 -9.729 -6.770 1.00 0.00 H new ATOM 156 N GLY A 12 -10.115 -9.319 -2.694 1.00 0.00 N ATOM 157 CA GLY A 12 -9.279 -9.472 -1.520 1.00 0.00 C ATOM 158 C GLY A 12 -8.452 -8.230 -1.259 1.00 0.00 C ATOM 159 O GLY A 12 -7.850 -8.085 -0.194 1.00 0.00 O ATOM 0 H GLY A 12 -9.668 -9.580 -3.573 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.904 -9.683 -0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.618 -10.329 -1.652 1.00 0.00 H new ATOM 163 N TRP A 13 -8.434 -7.332 -2.235 1.00 0.00 N ATOM 164 CA TRP A 13 -7.686 -6.091 -2.131 1.00 0.00 C ATOM 165 C TRP A 13 -8.612 -4.955 -1.746 1.00 0.00 C ATOM 166 O TRP A 13 -9.477 -4.548 -2.523 1.00 0.00 O ATOM 167 CB TRP A 13 -6.998 -5.765 -3.453 1.00 0.00 C ATOM 168 CG TRP A 13 -5.770 -6.578 -3.694 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.708 -7.825 -4.245 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.423 -6.205 -3.387 1.00 0.00 C ATOM 171 NE1 TRP A 13 -4.408 -8.251 -4.302 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.597 -7.274 -3.779 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.834 -5.071 -2.823 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -2.214 -7.243 -3.623 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.461 -5.041 -2.666 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.664 -6.120 -3.066 1.00 0.00 C ATOM 0 H TRP A 13 -8.936 -7.444 -3.116 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.925 -6.214 -1.360 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.700 -5.929 -4.270 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.734 -4.708 -3.466 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.561 -8.393 -4.586 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.093 -9.148 -4.672 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.441 -4.232 -2.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.597 -8.075 -3.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.995 -4.171 -2.227 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.594 -6.065 -2.932 1.00 0.00 H new ATOM 187 N GLU A 14 -8.434 -4.444 -0.548 1.00 0.00 N ATOM 188 CA GLU A 14 -9.285 -3.386 -0.049 1.00 0.00 C ATOM 189 C GLU A 14 -8.593 -2.038 -0.177 1.00 0.00 C ATOM 190 O GLU A 14 -7.676 -1.724 0.583 1.00 0.00 O ATOM 191 CB GLU A 14 -9.666 -3.655 1.407 1.00 0.00 C ATOM 192 CG GLU A 14 -10.961 -2.982 1.827 1.00 0.00 C ATOM 193 CD GLU A 14 -11.108 -2.876 3.330 1.00 0.00 C ATOM 194 OE1 GLU A 14 -10.917 -3.894 4.031 1.00 0.00 O ATOM 195 OE2 GLU A 14 -11.409 -1.769 3.821 1.00 0.00 O ATOM 0 H GLU A 14 -7.706 -4.745 0.100 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.195 -3.362 -0.649 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.759 -4.731 1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.860 -3.311 2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.004 -1.984 1.391 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.804 -3.543 1.423 1.00 0.00 H new ATOM 202 N MET A 15 -9.009 -1.255 -1.159 1.00 0.00 N ATOM 203 CA MET A 15 -8.499 0.095 -1.298 1.00 0.00 C ATOM 204 C MET A 15 -9.013 0.954 -0.155 1.00 0.00 C ATOM 205 O MET A 15 -10.213 0.994 0.134 1.00 0.00 O ATOM 206 CB MET A 15 -8.881 0.705 -2.655 1.00 0.00 C ATOM 207 CG MET A 15 -9.479 2.102 -2.583 1.00 0.00 C ATOM 208 SD MET A 15 -10.431 2.530 -4.053 1.00 0.00 S ATOM 209 CE MET A 15 -12.090 2.573 -3.379 1.00 0.00 C ATOM 0 H MET A 15 -9.692 -1.529 -1.865 1.00 0.00 H new ATOM 0 HA MET A 15 -7.410 0.059 -1.257 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.992 0.738 -3.285 1.00 0.00 H new ATOM 0 HB3 MET A 15 -9.596 0.044 -3.146 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.122 2.172 -1.706 1.00 0.00 H new ATOM 0 HG3 MET A 15 -8.678 2.829 -2.450 1.00 0.00 H new ATOM 0 HE1 MET A 15 -12.797 2.825 -4.169 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.340 1.596 -2.966 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.143 3.324 -2.591 1.00 0.00 H new ATOM 219 N ARG A 16 -8.090 1.603 0.506 1.00 0.00 N ATOM 220 CA ARG A 16 -8.406 2.526 1.570 1.00 0.00 C ATOM 221 C ARG A 16 -7.757 3.857 1.262 1.00 0.00 C ATOM 222 O ARG A 16 -6.550 3.928 1.042 1.00 0.00 O ATOM 223 CB ARG A 16 -7.902 1.997 2.910 1.00 0.00 C ATOM 224 CG ARG A 16 -8.918 1.157 3.655 1.00 0.00 C ATOM 225 CD ARG A 16 -8.239 0.142 4.559 1.00 0.00 C ATOM 226 NE ARG A 16 -9.175 -0.880 5.021 1.00 0.00 N ATOM 227 CZ ARG A 16 -8.998 -1.629 6.108 1.00 0.00 C ATOM 228 NH1 ARG A 16 -7.899 -1.516 6.838 1.00 0.00 N ATOM 229 NH2 ARG A 16 -9.924 -2.513 6.453 1.00 0.00 N ATOM 0 H ARG A 16 -7.091 1.507 0.322 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.487 2.643 1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.005 1.401 2.741 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.611 2.840 3.537 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.562 1.804 4.251 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.559 0.640 2.941 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.418 -0.332 4.022 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.804 0.653 5.418 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.022 -1.030 4.473 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.175 -0.849 6.570 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.776 -2.096 7.668 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.766 -2.617 5.887 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.794 -3.090 7.284 1.00 0.00 H new ATOM 243 N ILE A 17 -8.548 4.906 1.210 1.00 0.00 N ATOM 244 CA ILE A 17 -8.007 6.215 0.920 1.00 0.00 C ATOM 245 C ILE A 17 -7.690 6.932 2.211 1.00 0.00 C ATOM 246 O ILE A 17 -8.584 7.408 2.913 1.00 0.00 O ATOM 247 CB ILE A 17 -8.939 7.090 0.056 1.00 0.00 C ATOM 248 CG1 ILE A 17 -9.975 6.239 -0.694 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.102 7.902 -0.918 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.473 5.644 -1.995 1.00 0.00 C ATOM 0 H ILE A 17 -9.556 4.880 1.363 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.101 6.054 0.336 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.491 7.764 0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.304 5.430 -0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.850 6.855 -0.904 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.756 8.522 -1.531 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.414 8.539 -0.363 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.535 7.228 -1.560 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.268 5.059 -2.458 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.172 6.446 -2.670 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.618 4.999 -1.794 1.00 0.00 H new ATOM 262 N ALA A 18 -6.414 6.963 2.535 1.00 0.00 N ATOM 263 CA ALA A 18 -5.948 7.619 3.738 1.00 0.00 C ATOM 264 C ALA A 18 -6.197 9.118 3.647 1.00 0.00 C ATOM 265 O ALA A 18 -6.220 9.679 2.547 1.00 0.00 O ATOM 266 CB ALA A 18 -4.467 7.333 3.944 1.00 0.00 C ATOM 0 H ALA A 18 -5.675 6.537 1.976 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.500 7.230 4.594 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.123 7.830 4.851 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.314 6.258 4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.902 7.706 3.090 1.00 0.00 H new ATOM 272 N PRO A 19 -6.375 9.791 4.798 1.00 0.00 N ATOM 273 CA PRO A 19 -6.587 11.246 4.851 1.00 0.00 C ATOM 274 C PRO A 19 -5.411 12.026 4.256 1.00 0.00 C ATOM 275 O PRO A 19 -5.445 13.253 4.151 1.00 0.00 O ATOM 276 CB PRO A 19 -6.725 11.539 6.350 1.00 0.00 C ATOM 277 CG PRO A 19 -7.086 10.235 6.969 1.00 0.00 C ATOM 278 CD PRO A 19 -6.403 9.185 6.141 1.00 0.00 C ATOM 0 HA PRO A 19 -7.455 11.551 4.267 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.794 11.927 6.763 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.493 12.290 6.536 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -6.756 10.190 8.007 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.166 10.089 6.972 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.399 8.970 6.508 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.953 8.244 6.148 1.00 0.00 H new ATOM 286 N ASN A 20 -4.374 11.297 3.872 1.00 0.00 N ATOM 287 CA ASN A 20 -3.223 11.872 3.190 1.00 0.00 C ATOM 288 C ASN A 20 -3.591 12.254 1.762 1.00 0.00 C ATOM 289 O ASN A 20 -2.986 13.140 1.160 1.00 0.00 O ATOM 290 CB ASN A 20 -2.073 10.860 3.162 1.00 0.00 C ATOM 291 CG ASN A 20 -0.823 11.367 3.851 1.00 0.00 C ATOM 292 OD1 ASN A 20 -0.623 12.572 3.996 1.00 0.00 O ATOM 293 ND2 ASN A 20 0.028 10.449 4.282 1.00 0.00 N ATOM 0 H ASN A 20 -4.306 10.291 4.024 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.911 12.765 3.731 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.397 9.937 3.642 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.837 10.615 2.126 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.887 10.731 4.754 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.175 9.459 4.142 1.00 0.00 H new ATOM 300 N GLY A 21 -4.598 11.576 1.230 1.00 0.00 N ATOM 301 CA GLY A 21 -4.994 11.789 -0.146 1.00 0.00 C ATOM 302 C GLY A 21 -4.487 10.684 -1.047 1.00 0.00 C ATOM 303 O GLY A 21 -4.625 10.752 -2.270 1.00 0.00 O ATOM 0 H GLY A 21 -5.150 10.879 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.081 11.841 -0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.608 12.748 -0.492 1.00 0.00 H new ATOM 307 N ARG A 22 -3.887 9.667 -0.441 1.00 0.00 N ATOM 308 CA ARG A 22 -3.349 8.540 -1.191 1.00 0.00 C ATOM 309 C ARG A 22 -4.214 7.303 -1.002 1.00 0.00 C ATOM 310 O ARG A 22 -4.416 6.848 0.126 1.00 0.00 O ATOM 311 CB ARG A 22 -1.918 8.201 -0.758 1.00 0.00 C ATOM 312 CG ARG A 22 -1.089 9.389 -0.313 1.00 0.00 C ATOM 313 CD ARG A 22 -0.081 9.780 -1.379 1.00 0.00 C ATOM 314 NE ARG A 22 1.291 9.676 -0.890 1.00 0.00 N ATOM 315 CZ ARG A 22 1.982 10.700 -0.395 1.00 0.00 C ATOM 316 NH1 ARG A 22 1.459 11.920 -0.380 1.00 0.00 N ATOM 317 NH2 ARG A 22 3.210 10.509 0.066 1.00 0.00 N ATOM 0 H ARG A 22 -3.761 9.600 0.569 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.344 8.837 -2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.962 7.480 0.059 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.409 7.711 -1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.744 10.234 -0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.568 9.147 0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.206 9.138 -2.251 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.274 10.802 -1.705 1.00 0.00 H new ATOM 0 HE ARG A 22 1.747 8.764 -0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.521 12.078 -0.749 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.995 12.700 0.001 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.625 9.578 0.041 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.740 11.294 0.445 1.00 0.00 H new ATOM 331 N PRO A 23 -4.761 6.762 -2.094 1.00 0.00 N ATOM 332 CA PRO A 23 -5.393 5.450 -2.079 1.00 0.00 C ATOM 333 C PRO A 23 -4.372 4.351 -1.866 1.00 0.00 C ATOM 334 O PRO A 23 -3.516 4.112 -2.717 1.00 0.00 O ATOM 335 CB PRO A 23 -6.010 5.311 -3.470 1.00 0.00 C ATOM 336 CG PRO A 23 -6.042 6.698 -4.020 1.00 0.00 C ATOM 337 CD PRO A 23 -4.856 7.394 -3.417 1.00 0.00 C ATOM 0 HA PRO A 23 -6.121 5.363 -1.272 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.416 4.650 -4.101 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.012 4.885 -3.416 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.982 6.690 -5.108 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.971 7.204 -3.756 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.952 7.241 -4.006 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.010 8.470 -3.343 1.00 0.00 H new ATOM 345 N PHE A 24 -4.457 3.692 -0.734 1.00 0.00 N ATOM 346 CA PHE A 24 -3.557 2.596 -0.453 1.00 0.00 C ATOM 347 C PHE A 24 -4.331 1.293 -0.450 1.00 0.00 C ATOM 348 O PHE A 24 -5.441 1.210 0.079 1.00 0.00 O ATOM 349 CB PHE A 24 -2.775 2.819 0.856 1.00 0.00 C ATOM 350 CG PHE A 24 -3.542 2.609 2.136 1.00 0.00 C ATOM 351 CD1 PHE A 24 -3.730 1.338 2.665 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.045 3.696 2.828 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.406 1.162 3.855 1.00 0.00 C ATOM 354 CE2 PHE A 24 -4.726 3.524 4.017 1.00 0.00 C ATOM 355 CZ PHE A 24 -4.905 2.257 4.531 1.00 0.00 C ATOM 0 H PHE A 24 -5.134 3.892 0.002 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.806 2.544 -1.241 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.915 2.150 0.859 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.386 3.837 0.853 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.343 0.478 2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.903 4.691 2.434 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.544 0.169 4.257 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.118 4.381 4.544 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.435 2.122 5.462 1.00 0.00 H new ATOM 365 N PHE A 25 -3.760 0.291 -1.079 1.00 0.00 N ATOM 366 CA PHE A 25 -4.428 -0.977 -1.250 1.00 0.00 C ATOM 367 C PHE A 25 -3.913 -1.977 -0.248 1.00 0.00 C ATOM 368 O PHE A 25 -2.728 -2.323 -0.238 1.00 0.00 O ATOM 369 CB PHE A 25 -4.242 -1.490 -2.677 1.00 0.00 C ATOM 370 CG PHE A 25 -4.470 -0.427 -3.717 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.757 -0.056 -4.075 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.399 0.212 -4.323 1.00 0.00 C ATOM 373 CE1 PHE A 25 -5.972 0.930 -5.019 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.611 1.199 -5.266 1.00 0.00 C ATOM 375 CZ PHE A 25 -4.898 1.558 -5.614 1.00 0.00 C ATOM 0 H PHE A 25 -2.825 0.332 -1.484 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.495 -0.838 -1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.233 -1.887 -2.786 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.930 -2.317 -2.853 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.602 -0.543 -3.611 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.390 -0.064 -4.055 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.980 1.208 -5.290 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.769 1.690 -5.731 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.063 2.330 -6.351 1.00 0.00 H new ATOM 385 N ILE A 26 -4.806 -2.408 0.616 1.00 0.00 N ATOM 386 CA ILE A 26 -4.464 -3.367 1.627 1.00 0.00 C ATOM 387 C ILE A 26 -4.974 -4.753 1.226 1.00 0.00 C ATOM 388 O ILE A 26 -6.178 -4.991 1.088 1.00 0.00 O ATOM 389 CB ILE A 26 -4.981 -2.915 3.023 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.209 -3.635 4.128 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.481 -3.092 3.183 1.00 0.00 C ATOM 392 CD1 ILE A 26 -4.811 -4.958 4.559 1.00 0.00 C ATOM 0 H ILE A 26 -5.779 -2.103 0.633 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.379 -3.431 1.710 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.798 -1.844 3.107 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.189 -3.809 3.786 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.147 -2.979 4.996 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.783 -2.760 4.176 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.000 -2.500 2.429 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.739 -4.144 3.058 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.198 -5.398 5.346 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.821 -4.793 4.935 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.848 -5.636 3.706 1.00 0.00 H new ATOM 404 N ASP A 27 -4.038 -5.648 0.972 1.00 0.00 N ATOM 405 CA ASP A 27 -4.374 -7.013 0.606 1.00 0.00 C ATOM 406 C ASP A 27 -4.700 -7.806 1.853 1.00 0.00 C ATOM 407 O ASP A 27 -3.913 -7.848 2.794 1.00 0.00 O ATOM 408 CB ASP A 27 -3.223 -7.683 -0.143 1.00 0.00 C ATOM 409 CG ASP A 27 -3.545 -9.119 -0.510 1.00 0.00 C ATOM 410 OD1 ASP A 27 -4.737 -9.467 -0.584 1.00 0.00 O ATOM 411 OD2 ASP A 27 -2.607 -9.912 -0.705 1.00 0.00 O ATOM 0 H ASP A 27 -3.037 -5.455 1.012 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.241 -6.987 -0.054 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.002 -7.118 -1.049 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.325 -7.659 0.475 1.00 0.00 H new ATOM 416 N HIS A 28 -5.857 -8.434 1.864 1.00 0.00 N ATOM 417 CA HIS A 28 -6.281 -9.196 3.023 1.00 0.00 C ATOM 418 C HIS A 28 -5.815 -10.638 2.912 1.00 0.00 C ATOM 419 O HIS A 28 -5.938 -11.415 3.858 1.00 0.00 O ATOM 420 CB HIS A 28 -7.799 -9.131 3.184 1.00 0.00 C ATOM 421 CG HIS A 28 -8.277 -7.820 3.726 1.00 0.00 C ATOM 422 ND1 HIS A 28 -7.977 -7.370 4.994 1.00 0.00 N ATOM 423 CD2 HIS A 28 -9.020 -6.846 3.152 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.515 -6.180 5.176 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.153 -5.839 4.074 1.00 0.00 N ATOM 0 H HIS A 28 -6.519 -8.433 1.088 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.825 -8.755 3.910 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.269 -9.310 2.217 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.122 -9.932 3.849 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.432 -6.859 2.154 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.445 -5.586 6.075 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.663 -4.967 3.930 1.00 0.00 H new ATOM 434 N ASN A 29 -5.269 -10.991 1.756 1.00 0.00 N ATOM 435 CA ASN A 29 -4.757 -12.330 1.534 1.00 0.00 C ATOM 436 C ASN A 29 -3.347 -12.458 2.103 1.00 0.00 C ATOM 437 O ASN A 29 -3.070 -13.342 2.915 1.00 0.00 O ATOM 438 CB ASN A 29 -4.745 -12.650 0.039 1.00 0.00 C ATOM 439 CG ASN A 29 -6.114 -12.519 -0.610 1.00 0.00 C ATOM 440 OD1 ASN A 29 -7.006 -13.340 -0.389 1.00 0.00 O ATOM 441 ND2 ASN A 29 -6.297 -11.474 -1.403 1.00 0.00 N ATOM 0 H ASN A 29 -5.171 -10.364 0.957 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.409 -13.040 2.043 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.046 -11.982 -0.464 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.376 -13.665 -0.106 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.200 -11.328 -1.854 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.535 -10.815 -1.562 1.00 0.00 H new ATOM 448 N THR A 30 -2.459 -11.565 1.676 1.00 0.00 N ATOM 449 CA THR A 30 -1.079 -11.568 2.147 1.00 0.00 C ATOM 450 C THR A 30 -0.889 -10.615 3.327 1.00 0.00 C ATOM 451 O THR A 30 0.138 -10.654 4.007 1.00 0.00 O ATOM 452 CB THR A 30 -0.111 -11.171 1.012 1.00 0.00 C ATOM 453 OG1 THR A 30 -0.395 -9.834 0.574 1.00 0.00 O ATOM 454 CG2 THR A 30 -0.240 -12.125 -0.166 1.00 0.00 C ATOM 0 H THR A 30 -2.672 -10.829 1.003 1.00 0.00 H new ATOM 0 HA THR A 30 -0.855 -12.583 2.476 1.00 0.00 H new ATOM 0 HB THR A 30 0.907 -11.224 1.397 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.094 -9.856 -0.113 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.451 -11.826 -0.954 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.004 -13.138 0.159 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.260 -12.095 -0.548 1.00 0.00 H new ATOM 462 N LYS A 31 -1.893 -9.768 3.564 1.00 0.00 N ATOM 463 CA LYS A 31 -1.855 -8.765 4.629 1.00 0.00 C ATOM 464 C LYS A 31 -0.731 -7.756 4.394 1.00 0.00 C ATOM 465 O LYS A 31 0.158 -7.582 5.230 1.00 0.00 O ATOM 466 CB LYS A 31 -1.716 -9.425 6.003 1.00 0.00 C ATOM 467 CG LYS A 31 -3.049 -9.664 6.690 1.00 0.00 C ATOM 468 CD LYS A 31 -3.058 -10.972 7.466 1.00 0.00 C ATOM 469 CE LYS A 31 -2.912 -12.176 6.546 1.00 0.00 C ATOM 470 NZ LYS A 31 -1.974 -13.188 7.099 1.00 0.00 N ATOM 0 H LYS A 31 -2.757 -9.759 3.021 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.802 -8.225 4.610 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.197 -10.377 5.891 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.094 -8.796 6.640 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.262 -8.838 7.368 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.845 -9.678 5.945 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.246 -10.969 8.193 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.988 -11.055 8.028 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.889 -12.634 6.390 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.555 -11.846 5.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.903 -13.991 6.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.035 -12.759 7.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.327 -13.523 8.018 1.00 0.00 H new ATOM 484 N THR A 32 -0.786 -7.092 3.249 1.00 0.00 N ATOM 485 CA THR A 32 0.210 -6.094 2.893 1.00 0.00 C ATOM 486 C THR A 32 -0.461 -4.781 2.500 1.00 0.00 C ATOM 487 O THR A 32 -1.597 -4.772 2.025 1.00 0.00 O ATOM 488 CB THR A 32 1.098 -6.580 1.731 1.00 0.00 C ATOM 489 OG1 THR A 32 1.216 -8.011 1.767 1.00 0.00 O ATOM 490 CG2 THR A 32 2.482 -5.954 1.803 1.00 0.00 C ATOM 0 H THR A 32 -1.514 -7.228 2.548 1.00 0.00 H new ATOM 0 HA THR A 32 0.837 -5.933 3.770 1.00 0.00 H new ATOM 0 HB THR A 32 0.627 -6.275 0.796 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.490 -8.412 1.245 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.088 -6.314 0.972 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.394 -4.869 1.745 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.957 -6.230 2.744 1.00 0.00 H new ATOM 498 N THR A 33 0.252 -3.685 2.695 1.00 0.00 N ATOM 499 CA THR A 33 -0.271 -2.355 2.416 1.00 0.00 C ATOM 500 C THR A 33 0.623 -1.622 1.419 1.00 0.00 C ATOM 501 O THR A 33 1.772 -1.305 1.726 1.00 0.00 O ATOM 502 CB THR A 33 -0.360 -1.519 3.709 1.00 0.00 C ATOM 503 OG1 THR A 33 0.278 -2.214 4.794 1.00 0.00 O ATOM 504 CG2 THR A 33 -1.806 -1.230 4.069 1.00 0.00 C ATOM 0 H THR A 33 1.208 -3.690 3.050 1.00 0.00 H new ATOM 0 HA THR A 33 -1.268 -2.477 1.992 1.00 0.00 H new ATOM 0 HB THR A 33 0.152 -0.572 3.535 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.217 -1.674 5.609 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.842 -0.639 4.984 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.278 -0.674 3.259 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.338 -2.169 4.222 1.00 0.00 H new ATOM 512 N THR A 34 0.108 -1.375 0.228 1.00 0.00 N ATOM 513 CA THR A 34 0.865 -0.666 -0.789 1.00 0.00 C ATOM 514 C THR A 34 0.105 0.565 -1.273 1.00 0.00 C ATOM 515 O THR A 34 -1.123 0.575 -1.305 1.00 0.00 O ATOM 516 CB THR A 34 1.198 -1.580 -1.989 1.00 0.00 C ATOM 517 OG1 THR A 34 1.958 -0.856 -2.967 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.066 -2.140 -2.630 1.00 0.00 C ATOM 0 H THR A 34 -0.830 -1.654 -0.059 1.00 0.00 H new ATOM 0 HA THR A 34 1.801 -0.348 -0.330 1.00 0.00 H new ATOM 0 HB THR A 34 1.789 -2.416 -1.616 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.512 -0.916 -3.838 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.205 -2.779 -3.471 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.619 -2.724 -1.894 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.689 -1.319 -2.984 1.00 0.00 H new ATOM 526 N TRP A 35 0.843 1.607 -1.628 1.00 0.00 N ATOM 527 CA TRP A 35 0.248 2.826 -2.161 1.00 0.00 C ATOM 528 C TRP A 35 0.173 2.744 -3.673 1.00 0.00 C ATOM 529 O TRP A 35 -0.428 3.587 -4.341 1.00 0.00 O ATOM 530 CB TRP A 35 1.091 4.034 -1.783 1.00 0.00 C ATOM 531 CG TRP A 35 1.419 4.116 -0.327 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.528 3.619 0.288 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.635 4.736 0.696 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.484 3.889 1.630 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.331 4.577 1.907 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.588 5.409 0.705 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.842 5.073 3.114 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.070 5.897 1.898 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.359 5.729 3.088 1.00 0.00 C ATOM 0 H TRP A 35 1.860 1.633 -1.556 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.752 2.931 -1.741 1.00 0.00 H new ATOM 0 HB2 TRP A 35 2.020 4.009 -2.353 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.561 4.940 -2.077 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.326 3.089 -0.210 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.194 3.622 2.312 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.147 5.544 -0.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.390 4.945 4.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.015 6.419 1.914 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.765 6.125 4.007 1.00 0.00 H new ATOM 550 N GLU A 36 0.816 1.726 -4.196 1.00 0.00 N ATOM 551 CA GLU A 36 0.957 1.548 -5.625 1.00 0.00 C ATOM 552 C GLU A 36 0.098 0.388 -6.100 1.00 0.00 C ATOM 553 O GLU A 36 0.205 -0.724 -5.580 1.00 0.00 O ATOM 554 CB GLU A 36 2.428 1.308 -5.957 1.00 0.00 C ATOM 555 CG GLU A 36 3.376 1.913 -4.926 1.00 0.00 C ATOM 556 CD GLU A 36 4.805 1.467 -5.106 1.00 0.00 C ATOM 557 OE1 GLU A 36 5.197 1.168 -6.249 1.00 0.00 O ATOM 558 OE2 GLU A 36 5.551 1.427 -4.107 1.00 0.00 O ATOM 0 H GLU A 36 1.259 0.994 -3.641 1.00 0.00 H new ATOM 0 HA GLU A 36 0.618 2.447 -6.141 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.610 0.235 -6.025 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.648 1.731 -6.937 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.330 3.000 -4.992 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.039 1.639 -3.926 1.00 0.00 H new ATOM 565 N ASP A 37 -0.750 0.661 -7.084 1.00 0.00 N ATOM 566 CA ASP A 37 -1.714 -0.318 -7.580 1.00 0.00 C ATOM 567 C ASP A 37 -0.992 -1.544 -8.143 1.00 0.00 C ATOM 568 O ASP A 37 -0.248 -1.456 -9.124 1.00 0.00 O ATOM 569 CB ASP A 37 -2.633 0.345 -8.621 1.00 0.00 C ATOM 570 CG ASP A 37 -3.397 -0.621 -9.514 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.610 -1.788 -9.125 1.00 0.00 O ATOM 572 OD2 ASP A 37 -3.820 -0.195 -10.609 1.00 0.00 O ATOM 0 H ASP A 37 -0.790 1.562 -7.560 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.338 -0.668 -6.757 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.351 0.978 -8.099 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.030 0.999 -9.251 1.00 0.00 H new ATOM 577 N PRO A 38 -1.208 -2.704 -7.502 1.00 0.00 N ATOM 578 CA PRO A 38 -0.489 -3.946 -7.808 1.00 0.00 C ATOM 579 C PRO A 38 -0.804 -4.507 -9.191 1.00 0.00 C ATOM 580 O PRO A 38 -0.067 -5.346 -9.702 1.00 0.00 O ATOM 581 CB PRO A 38 -0.971 -4.915 -6.726 1.00 0.00 C ATOM 582 CG PRO A 38 -2.298 -4.386 -6.314 1.00 0.00 C ATOM 583 CD PRO A 38 -2.186 -2.894 -6.415 1.00 0.00 C ATOM 0 HA PRO A 38 0.588 -3.781 -7.817 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.052 -5.931 -7.111 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.278 -4.947 -5.885 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.089 -4.764 -6.961 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.544 -4.693 -5.297 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.145 -2.433 -6.651 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.841 -2.452 -5.481 1.00 0.00 H new ATOM 591 N ARG A 39 -1.884 -4.042 -9.801 1.00 0.00 N ATOM 592 CA ARG A 39 -2.281 -4.540 -11.112 1.00 0.00 C ATOM 593 C ARG A 39 -1.338 -4.022 -12.194 1.00 0.00 C ATOM 594 O ARG A 39 -1.295 -4.555 -13.303 1.00 0.00 O ATOM 595 CB ARG A 39 -3.719 -4.140 -11.430 1.00 0.00 C ATOM 596 CG ARG A 39 -4.724 -4.615 -10.394 1.00 0.00 C ATOM 597 CD ARG A 39 -6.024 -3.836 -10.490 1.00 0.00 C ATOM 598 NE ARG A 39 -5.786 -2.414 -10.725 1.00 0.00 N ATOM 599 CZ ARG A 39 -6.633 -1.608 -11.356 1.00 0.00 C ATOM 600 NH1 ARG A 39 -7.801 -2.070 -11.775 1.00 0.00 N ATOM 601 NH2 ARG A 39 -6.304 -0.340 -11.562 1.00 0.00 N ATOM 0 H ARG A 39 -2.498 -3.326 -9.414 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.221 -5.628 -11.091 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.777 -3.054 -11.509 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.994 -4.546 -12.404 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.922 -5.677 -10.537 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.302 -4.501 -9.396 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.632 -4.242 -11.298 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.593 -3.962 -9.569 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.913 -2.014 -10.382 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.051 -3.046 -11.613 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.451 -1.450 -12.259 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.404 0.013 -11.237 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.951 0.283 -12.046 1.00 0.00 H new