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 -77:sc= 2.2 USER MOD Set 1.2: A 32 THR OG1 : rot 82:sc= 1.12 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc=-0.00757 K(o=-0.0076,f=-5.2!) USER MOD Single : A 28 HIS : no HD1:sc= 0.654 K(o=0.65,f=-3.9!) USER MOD Single : A 29 ASN : amide:sc= 1.09 K(o=1.1,f=-0.19) 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 180:sc= 0.0285 USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -8.906 -4.936 -8.712 1.00 0.00 N ATOM 110 CA LEU A 9 -8.043 -5.835 -7.966 1.00 0.00 C ATOM 111 C LEU A 9 -8.841 -7.035 -7.479 1.00 0.00 C ATOM 112 O LEU A 9 -10.068 -6.973 -7.375 1.00 0.00 O ATOM 113 CB LEU A 9 -7.394 -5.124 -6.773 1.00 0.00 C ATOM 114 CG LEU A 9 -7.221 -3.613 -6.915 1.00 0.00 C ATOM 115 CD1 LEU A 9 -7.999 -2.876 -5.839 1.00 0.00 C ATOM 116 CD2 LEU A 9 -5.752 -3.255 -6.843 1.00 0.00 C ATOM 0 HA LEU A 9 -7.249 -6.170 -8.633 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.996 -5.320 -5.886 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.414 -5.568 -6.598 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.615 -3.308 -7.884 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.860 -1.802 -5.961 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.058 -3.117 -5.926 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.638 -3.179 -4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.635 -2.176 -6.945 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.346 -3.575 -5.883 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.216 -3.756 -7.649 1.00 0.00 H new ATOM 128 N PRO A 10 -8.153 -8.142 -7.185 1.00 0.00 N ATOM 129 CA PRO A 10 -8.788 -9.371 -6.702 1.00 0.00 C ATOM 130 C PRO A 10 -9.520 -9.157 -5.381 1.00 0.00 C ATOM 131 O PRO A 10 -9.013 -8.465 -4.496 1.00 0.00 O ATOM 132 CB PRO A 10 -7.614 -10.338 -6.504 1.00 0.00 C ATOM 133 CG PRO A 10 -6.493 -9.765 -7.302 1.00 0.00 C ATOM 134 CD PRO A 10 -6.695 -8.279 -7.295 1.00 0.00 C ATOM 0 HA PRO A 10 -9.542 -9.736 -7.400 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.345 -10.420 -5.451 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -7.868 -11.341 -6.847 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.529 -10.029 -6.866 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.500 -10.155 -8.320 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.181 -7.806 -6.458 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.314 -7.816 -8.205 1.00 0.00 H new ATOM 142 N PRO A 11 -10.727 -9.739 -5.239 1.00 0.00 N ATOM 143 CA PRO A 11 -11.496 -9.677 -3.992 1.00 0.00 C ATOM 144 C PRO A 11 -10.632 -10.013 -2.783 1.00 0.00 C ATOM 145 O PRO A 11 -10.191 -11.152 -2.614 1.00 0.00 O ATOM 146 CB PRO A 11 -12.581 -10.733 -4.196 1.00 0.00 C ATOM 147 CG PRO A 11 -12.787 -10.773 -5.671 1.00 0.00 C ATOM 148 CD PRO A 11 -11.441 -10.492 -6.289 1.00 0.00 C ATOM 0 HA PRO A 11 -11.894 -8.682 -3.793 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.268 -11.704 -3.812 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.499 -10.465 -3.674 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.165 -11.746 -5.985 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.521 -10.030 -5.982 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.918 -11.413 -6.547 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.535 -9.910 -7.206 1.00 0.00 H new ATOM 156 N GLY A 12 -10.389 -9.012 -1.957 1.00 0.00 N ATOM 157 CA GLY A 12 -9.450 -9.151 -0.867 1.00 0.00 C ATOM 158 C GLY A 12 -8.470 -8.002 -0.853 1.00 0.00 C ATOM 159 O GLY A 12 -7.928 -7.642 0.192 1.00 0.00 O ATOM 0 H GLY A 12 -10.831 -8.095 -2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.988 -9.187 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.911 -10.093 -0.964 1.00 0.00 H new ATOM 163 N TRP A 13 -8.237 -7.434 -2.028 1.00 0.00 N ATOM 164 CA TRP A 13 -7.434 -6.230 -2.155 1.00 0.00 C ATOM 165 C TRP A 13 -8.305 -5.016 -1.902 1.00 0.00 C ATOM 166 O TRP A 13 -9.071 -4.595 -2.767 1.00 0.00 O ATOM 167 CB TRP A 13 -6.821 -6.139 -3.548 1.00 0.00 C ATOM 168 CG TRP A 13 -5.544 -6.896 -3.688 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.402 -8.190 -4.086 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.225 -6.407 -3.428 1.00 0.00 C ATOM 171 NE1 TRP A 13 -4.077 -8.532 -4.105 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.332 -7.457 -3.700 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.712 -5.184 -2.996 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.952 -7.322 -3.555 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.345 -5.047 -2.850 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.477 -6.110 -3.130 1.00 0.00 C ATOM 0 H TRP A 13 -8.597 -7.793 -2.912 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.628 -6.266 -1.422 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.539 -6.515 -4.277 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.641 -5.091 -3.789 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.216 -8.850 -4.348 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.704 -9.442 -4.377 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.373 -4.358 -2.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.283 -8.142 -3.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.939 -4.104 -2.514 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.413 -5.971 -3.008 1.00 0.00 H new ATOM 187 N GLU A 14 -8.196 -4.463 -0.716 1.00 0.00 N ATOM 188 CA GLU A 14 -9.065 -3.378 -0.315 1.00 0.00 C ATOM 189 C GLU A 14 -8.384 -2.032 -0.489 1.00 0.00 C ATOM 190 O GLU A 14 -7.512 -1.659 0.298 1.00 0.00 O ATOM 191 CB GLU A 14 -9.493 -3.566 1.133 1.00 0.00 C ATOM 192 CG GLU A 14 -10.929 -3.166 1.399 1.00 0.00 C ATOM 193 CD GLU A 14 -11.594 -4.087 2.390 1.00 0.00 C ATOM 194 OE1 GLU A 14 -11.240 -4.024 3.587 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.459 -4.886 1.978 1.00 0.00 O ATOM 0 H GLU A 14 -7.515 -4.746 -0.011 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.946 -3.393 -0.957 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.359 -4.612 1.410 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.837 -2.980 1.776 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.957 -2.144 1.777 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.488 -3.175 0.463 1.00 0.00 H new ATOM 202 N MET A 15 -8.779 -1.313 -1.529 1.00 0.00 N ATOM 203 CA MET A 15 -8.289 0.038 -1.734 1.00 0.00 C ATOM 204 C MET A 15 -9.045 1.002 -0.839 1.00 0.00 C ATOM 205 O MET A 15 -10.266 1.122 -0.915 1.00 0.00 O ATOM 206 CB MET A 15 -8.403 0.482 -3.200 1.00 0.00 C ATOM 207 CG MET A 15 -9.793 0.360 -3.795 1.00 0.00 C ATOM 208 SD MET A 15 -10.166 1.680 -4.968 1.00 0.00 S ATOM 209 CE MET A 15 -10.551 0.725 -6.435 1.00 0.00 C ATOM 0 H MET A 15 -9.433 -1.641 -2.239 1.00 0.00 H new ATOM 0 HA MET A 15 -7.230 0.045 -1.474 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.080 1.520 -3.277 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.713 -0.112 -3.800 1.00 0.00 H new ATOM 0 HG2 MET A 15 -9.886 -0.603 -4.297 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.530 0.374 -2.992 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.803 1.400 -7.253 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.686 0.123 -6.715 1.00 0.00 H new ATOM 0 HE3 MET A 15 -11.398 0.070 -6.231 1.00 0.00 H new ATOM 219 N ARG A 16 -8.315 1.657 0.033 1.00 0.00 N ATOM 220 CA ARG A 16 -8.881 2.671 0.893 1.00 0.00 C ATOM 221 C ARG A 16 -8.113 3.960 0.704 1.00 0.00 C ATOM 222 O ARG A 16 -6.894 3.943 0.553 1.00 0.00 O ATOM 223 CB ARG A 16 -8.833 2.233 2.358 1.00 0.00 C ATOM 224 CG ARG A 16 -10.100 1.539 2.832 1.00 0.00 C ATOM 225 CD ARG A 16 -9.880 0.046 3.021 1.00 0.00 C ATOM 226 NE ARG A 16 -10.145 -0.374 4.397 1.00 0.00 N ATOM 227 CZ ARG A 16 -9.200 -0.553 5.318 1.00 0.00 C ATOM 228 NH1 ARG A 16 -7.921 -0.415 4.999 1.00 0.00 N ATOM 229 NH2 ARG A 16 -9.531 -0.881 6.561 1.00 0.00 N ATOM 0 H ARG A 16 -7.316 1.503 0.167 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.927 2.823 0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.987 1.561 2.499 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.653 3.107 2.983 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.428 1.981 3.772 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.898 1.701 2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.530 -0.506 2.341 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.853 -0.206 2.756 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.114 -0.540 4.668 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.657 -0.171 4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.201 -0.553 5.708 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.512 -0.997 6.814 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.804 -1.017 7.263 1.00 0.00 H new ATOM 243 N ILE A 17 -8.818 5.070 0.677 1.00 0.00 N ATOM 244 CA ILE A 17 -8.164 6.353 0.517 1.00 0.00 C ATOM 245 C ILE A 17 -7.779 6.908 1.874 1.00 0.00 C ATOM 246 O ILE A 17 -8.630 7.375 2.633 1.00 0.00 O ATOM 247 CB ILE A 17 -9.038 7.386 -0.226 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.002 6.704 -1.209 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.152 8.384 -0.957 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.320 6.073 -2.410 1.00 0.00 C ATOM 0 H ILE A 17 -9.834 5.112 0.763 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.277 6.179 -0.092 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.640 7.915 0.513 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.562 5.935 -0.677 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.726 7.439 -1.561 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.775 9.110 -1.479 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.517 8.902 -0.238 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.528 7.856 -1.678 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.070 5.613 -3.054 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.783 6.840 -2.968 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.617 5.312 -2.071 1.00 0.00 H new ATOM 262 N ALA A 18 -6.496 6.823 2.180 1.00 0.00 N ATOM 263 CA ALA A 18 -5.976 7.298 3.450 1.00 0.00 C ATOM 264 C ALA A 18 -6.046 8.819 3.517 1.00 0.00 C ATOM 265 O ALA A 18 -6.059 9.483 2.478 1.00 0.00 O ATOM 266 CB ALA A 18 -4.544 6.814 3.641 1.00 0.00 C ATOM 0 H ALA A 18 -5.790 6.426 1.560 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.589 6.894 4.256 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.162 7.175 4.596 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.524 5.724 3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.920 7.196 2.833 1.00 0.00 H new ATOM 272 N PRO A 19 -6.082 9.392 4.738 1.00 0.00 N ATOM 273 CA PRO A 19 -6.150 10.851 4.944 1.00 0.00 C ATOM 274 C PRO A 19 -4.940 11.594 4.372 1.00 0.00 C ATOM 275 O PRO A 19 -4.864 12.823 4.438 1.00 0.00 O ATOM 276 CB PRO A 19 -6.195 11.001 6.469 1.00 0.00 C ATOM 277 CG PRO A 19 -6.647 9.676 6.977 1.00 0.00 C ATOM 278 CD PRO A 19 -6.090 8.664 6.019 1.00 0.00 C ATOM 0 HA PRO A 19 -7.009 11.283 4.431 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.215 11.263 6.868 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.882 11.793 6.767 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -6.283 9.499 7.989 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.735 9.622 7.016 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.089 8.343 6.307 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.710 7.769 5.971 1.00 0.00 H new ATOM 286 N ASN A 20 -3.983 10.842 3.836 1.00 0.00 N ATOM 287 CA ASN A 20 -2.851 11.426 3.124 1.00 0.00 C ATOM 288 C ASN A 20 -3.287 11.833 1.718 1.00 0.00 C ATOM 289 O ASN A 20 -2.609 12.601 1.036 1.00 0.00 O ATOM 290 CB ASN A 20 -1.675 10.438 3.027 1.00 0.00 C ATOM 291 CG ASN A 20 -1.485 9.578 4.268 1.00 0.00 C ATOM 292 OD1 ASN A 20 -2.387 8.851 4.686 1.00 0.00 O ATOM 293 ND2 ASN A 20 -0.305 9.647 4.863 1.00 0.00 N ATOM 0 H ASN A 20 -3.969 9.823 3.882 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.516 12.300 3.683 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.831 9.787 2.167 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.758 10.998 2.841 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.120 9.087 5.695 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.419 10.260 4.489 1.00 0.00 H new ATOM 300 N GLY A 21 -4.420 11.289 1.284 1.00 0.00 N ATOM 301 CA GLY A 21 -4.975 11.626 -0.011 1.00 0.00 C ATOM 302 C GLY A 21 -4.669 10.570 -1.049 1.00 0.00 C ATOM 303 O GLY A 21 -5.051 10.697 -2.211 1.00 0.00 O ATOM 0 H GLY A 21 -4.968 10.613 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.055 11.746 0.077 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.574 12.585 -0.339 1.00 0.00 H new ATOM 307 N ARG A 22 -3.990 9.519 -0.615 1.00 0.00 N ATOM 308 CA ARG A 22 -3.533 8.469 -1.513 1.00 0.00 C ATOM 309 C ARG A 22 -4.333 7.190 -1.306 1.00 0.00 C ATOM 310 O ARG A 22 -4.514 6.739 -0.172 1.00 0.00 O ATOM 311 CB ARG A 22 -2.043 8.169 -1.297 1.00 0.00 C ATOM 312 CG ARG A 22 -1.318 9.152 -0.391 1.00 0.00 C ATOM 313 CD ARG A 22 -0.782 10.343 -1.170 1.00 0.00 C ATOM 314 NE ARG A 22 -0.329 11.415 -0.282 1.00 0.00 N ATOM 315 CZ ARG A 22 0.931 11.561 0.127 1.00 0.00 C ATOM 316 NH1 ARG A 22 1.863 10.691 -0.254 1.00 0.00 N ATOM 317 NH2 ARG A 22 1.254 12.571 0.928 1.00 0.00 N ATOM 0 H ARG A 22 -3.741 9.370 0.363 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.683 8.827 -2.532 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.946 7.169 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.545 8.156 -2.267 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.998 9.501 0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.494 8.645 0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.045 10.021 -1.802 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.560 10.724 -1.832 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.020 12.091 0.044 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.614 9.910 -0.861 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.827 10.805 0.061 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.538 13.233 1.229 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.218 12.685 1.242 1.00 0.00 H new ATOM 331 N PRO A 23 -4.854 6.617 -2.395 1.00 0.00 N ATOM 332 CA PRO A 23 -5.438 5.276 -2.382 1.00 0.00 C ATOM 333 C PRO A 23 -4.396 4.220 -2.049 1.00 0.00 C ATOM 334 O PRO A 23 -3.388 4.097 -2.744 1.00 0.00 O ATOM 335 CB PRO A 23 -5.924 5.076 -3.821 1.00 0.00 C ATOM 336 CG PRO A 23 -6.054 6.452 -4.373 1.00 0.00 C ATOM 337 CD PRO A 23 -4.959 7.246 -3.719 1.00 0.00 C ATOM 0 HA PRO A 23 -6.225 5.182 -1.634 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.215 4.483 -4.399 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.877 4.548 -3.847 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.946 6.453 -5.458 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.034 6.875 -4.150 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.023 7.180 -4.274 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.213 8.304 -3.646 1.00 0.00 H new ATOM 345 N PHE A 24 -4.631 3.468 -0.993 1.00 0.00 N ATOM 346 CA PHE A 24 -3.730 2.390 -0.633 1.00 0.00 C ATOM 347 C PHE A 24 -4.470 1.068 -0.657 1.00 0.00 C ATOM 348 O PHE A 24 -5.635 0.982 -0.264 1.00 0.00 O ATOM 349 CB PHE A 24 -3.057 2.637 0.729 1.00 0.00 C ATOM 350 CG PHE A 24 -3.924 2.400 1.935 1.00 0.00 C ATOM 351 CD1 PHE A 24 -4.008 1.145 2.521 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.637 3.443 2.494 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.791 0.939 3.639 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.423 3.244 3.610 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.501 1.991 4.183 1.00 0.00 C ATOM 0 H PHE A 24 -5.432 3.581 -0.372 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.930 2.353 -1.372 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.180 1.994 0.802 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.701 3.667 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.454 0.320 2.098 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.578 4.427 2.052 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.848 -0.042 4.087 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.977 4.068 4.035 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.117 1.833 5.056 1.00 0.00 H new ATOM 365 N PHE A 25 -3.795 0.049 -1.134 1.00 0.00 N ATOM 366 CA PHE A 25 -4.393 -1.251 -1.299 1.00 0.00 C ATOM 367 C PHE A 25 -3.882 -2.190 -0.241 1.00 0.00 C ATOM 368 O PHE A 25 -2.696 -2.530 -0.197 1.00 0.00 O ATOM 369 CB PHE A 25 -4.098 -1.792 -2.696 1.00 0.00 C ATOM 370 CG PHE A 25 -4.271 -0.760 -3.772 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.523 -0.497 -4.294 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.187 -0.046 -4.255 1.00 0.00 C ATOM 373 CE1 PHE A 25 -5.697 0.456 -5.275 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.355 0.908 -5.236 1.00 0.00 C ATOM 375 CZ PHE A 25 -4.611 1.158 -5.747 1.00 0.00 C ATOM 0 H PHE A 25 -2.817 0.099 -1.418 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.474 -1.164 -1.188 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.077 -2.171 -2.725 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.757 -2.636 -2.900 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.378 -1.046 -3.928 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.201 -0.238 -3.859 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.682 0.651 -5.672 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.503 1.460 -5.604 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.743 1.904 -6.517 1.00 0.00 H new ATOM 385 N ILE A 26 -4.780 -2.573 0.634 1.00 0.00 N ATOM 386 CA ILE A 26 -4.457 -3.502 1.677 1.00 0.00 C ATOM 387 C ILE A 26 -4.901 -4.904 1.271 1.00 0.00 C ATOM 388 O ILE A 26 -6.090 -5.182 1.090 1.00 0.00 O ATOM 389 CB ILE A 26 -5.057 -3.053 3.035 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.342 -3.773 4.176 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.570 -3.237 3.110 1.00 0.00 C ATOM 392 CD1 ILE A 26 -4.980 -5.076 4.603 1.00 0.00 C ATOM 0 H ILE A 26 -5.747 -2.249 0.640 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.376 -3.524 1.818 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.891 -1.980 3.131 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.313 -3.970 3.874 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.299 -3.106 5.037 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.929 -2.905 4.084 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.047 -2.648 2.327 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.816 -4.290 2.972 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.403 -5.514 5.417 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.999 -4.889 4.940 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.998 -5.766 3.759 1.00 0.00 H new ATOM 404 N ASP A 27 -3.924 -5.764 1.061 1.00 0.00 N ATOM 405 CA ASP A 27 -4.193 -7.132 0.663 1.00 0.00 C ATOM 406 C ASP A 27 -4.579 -7.946 1.884 1.00 0.00 C ATOM 407 O ASP A 27 -3.768 -8.153 2.785 1.00 0.00 O ATOM 408 CB ASP A 27 -2.972 -7.736 -0.031 1.00 0.00 C ATOM 409 CG ASP A 27 -3.054 -9.242 -0.142 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.834 -9.747 -0.973 1.00 0.00 O ATOM 411 OD2 ASP A 27 -2.343 -9.926 0.615 1.00 0.00 O ATOM 0 H ASP A 27 -2.934 -5.539 1.160 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.021 -7.146 -0.046 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.875 -7.306 -1.028 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.073 -7.464 0.522 1.00 0.00 H new ATOM 416 N HIS A 28 -5.821 -8.398 1.916 1.00 0.00 N ATOM 417 CA HIS A 28 -6.348 -9.109 3.073 1.00 0.00 C ATOM 418 C HIS A 28 -5.944 -10.580 3.053 1.00 0.00 C ATOM 419 O HIS A 28 -6.489 -11.388 3.802 1.00 0.00 O ATOM 420 CB HIS A 28 -7.870 -8.984 3.127 1.00 0.00 C ATOM 421 CG HIS A 28 -8.341 -7.674 3.683 1.00 0.00 C ATOM 422 ND1 HIS A 28 -8.152 -7.306 4.995 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.997 -6.642 3.099 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.672 -6.111 5.197 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.192 -5.681 4.061 1.00 0.00 N ATOM 0 H HIS A 28 -6.487 -8.286 1.152 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.921 -8.653 3.966 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.273 -9.110 2.122 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.272 -9.794 3.735 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.309 -6.585 2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.673 -5.574 6.134 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.660 -4.785 3.922 1.00 0.00 H new ATOM 434 N ASN A 29 -4.994 -10.922 2.196 1.00 0.00 N ATOM 435 CA ASN A 29 -4.490 -12.280 2.114 1.00 0.00 C ATOM 436 C ASN A 29 -3.205 -12.406 2.923 1.00 0.00 C ATOM 437 O ASN A 29 -3.109 -13.213 3.845 1.00 0.00 O ATOM 438 CB ASN A 29 -4.223 -12.648 0.656 1.00 0.00 C ATOM 439 CG ASN A 29 -5.486 -12.680 -0.185 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.293 -13.608 -0.086 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.670 -11.670 -1.024 1.00 0.00 N ATOM 0 H ASN A 29 -4.556 -10.271 1.544 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.236 -12.961 2.523 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.525 -11.929 0.227 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.740 -13.625 0.615 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.501 -11.643 -1.615 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.981 -10.920 -1.078 1.00 0.00 H new ATOM 448 N THR A 30 -2.226 -11.588 2.571 1.00 0.00 N ATOM 449 CA THR A 30 -0.943 -11.571 3.255 1.00 0.00 C ATOM 450 C THR A 30 -0.940 -10.518 4.359 1.00 0.00 C ATOM 451 O THR A 30 -0.057 -10.509 5.219 1.00 0.00 O ATOM 452 CB THR A 30 0.202 -11.277 2.263 1.00 0.00 C ATOM 453 OG1 THR A 30 0.021 -9.984 1.665 1.00 0.00 O ATOM 454 CG2 THR A 30 0.249 -12.334 1.170 1.00 0.00 C ATOM 0 H THR A 30 -2.298 -10.919 1.805 1.00 0.00 H new ATOM 0 HA THR A 30 -0.786 -12.555 3.696 1.00 0.00 H new ATOM 0 HB THR A 30 1.142 -11.294 2.815 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.677 -10.036 0.979 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.063 -12.109 0.481 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.414 -13.314 1.618 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.696 -12.338 0.627 1.00 0.00 H new ATOM 462 N LYS A 31 -1.937 -9.633 4.307 1.00 0.00 N ATOM 463 CA LYS A 31 -2.119 -8.560 5.289 1.00 0.00 C ATOM 464 C LYS A 31 -1.062 -7.471 5.123 1.00 0.00 C ATOM 465 O LYS A 31 -0.584 -6.896 6.102 1.00 0.00 O ATOM 466 CB LYS A 31 -2.107 -9.103 6.722 1.00 0.00 C ATOM 467 CG LYS A 31 -3.495 -9.341 7.290 1.00 0.00 C ATOM 468 CD LYS A 31 -3.586 -10.686 7.987 1.00 0.00 C ATOM 469 CE LYS A 31 -5.022 -11.175 8.066 1.00 0.00 C ATOM 470 NZ LYS A 31 -5.118 -12.644 7.878 1.00 0.00 N ATOM 0 H LYS A 31 -2.648 -9.640 3.576 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.098 -8.117 5.103 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.549 -10.039 6.743 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.576 -8.401 7.364 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.742 -8.547 7.995 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.231 -9.295 6.487 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.981 -11.417 7.451 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.172 -10.605 8.992 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.445 -10.905 9.034 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.619 -10.672 7.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.114 -12.937 7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.738 -12.900 6.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.569 -13.125 8.619 1.00 0.00 H new ATOM 484 N THR A 32 -0.708 -7.181 3.881 1.00 0.00 N ATOM 485 CA THR A 32 0.265 -6.134 3.598 1.00 0.00 C ATOM 486 C THR A 32 -0.418 -4.909 2.994 1.00 0.00 C ATOM 487 O THR A 32 -1.478 -5.018 2.376 1.00 0.00 O ATOM 488 CB THR A 32 1.371 -6.639 2.652 1.00 0.00 C ATOM 489 OG1 THR A 32 1.574 -8.046 2.852 1.00 0.00 O ATOM 490 CG2 THR A 32 2.678 -5.895 2.898 1.00 0.00 C ATOM 0 H THR A 32 -1.077 -7.653 3.055 1.00 0.00 H new ATOM 0 HA THR A 32 0.726 -5.851 4.544 1.00 0.00 H new ATOM 0 HB THR A 32 1.055 -6.455 1.625 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.899 -8.549 2.350 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.443 -6.269 2.218 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.528 -4.829 2.724 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.999 -6.053 3.928 1.00 0.00 H new ATOM 498 N THR A 33 0.199 -3.751 3.176 1.00 0.00 N ATOM 499 CA THR A 33 -0.379 -2.487 2.740 1.00 0.00 C ATOM 500 C THR A 33 0.526 -1.803 1.722 1.00 0.00 C ATOM 501 O THR A 33 1.658 -1.440 2.040 1.00 0.00 O ATOM 502 CB THR A 33 -0.587 -1.542 3.942 1.00 0.00 C ATOM 503 OG1 THR A 33 -0.002 -2.117 5.124 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.062 -1.282 4.180 1.00 0.00 C ATOM 0 H THR A 33 1.109 -3.660 3.627 1.00 0.00 H new ATOM 0 HA THR A 33 -1.342 -2.705 2.278 1.00 0.00 H new ATOM 0 HB THR A 33 -0.100 -0.593 3.717 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.136 -1.512 5.883 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.181 -0.613 5.033 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.498 -0.821 3.294 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.569 -2.225 4.385 1.00 0.00 H new ATOM 512 N THR A 34 0.042 -1.642 0.504 1.00 0.00 N ATOM 513 CA THR A 34 0.826 -1.000 -0.536 1.00 0.00 C ATOM 514 C THR A 34 0.081 0.199 -1.120 1.00 0.00 C ATOM 515 O THR A 34 -1.138 0.173 -1.274 1.00 0.00 O ATOM 516 CB THR A 34 1.194 -2.002 -1.658 1.00 0.00 C ATOM 517 OG1 THR A 34 2.221 -1.458 -2.495 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.018 -2.363 -2.507 1.00 0.00 C ATOM 0 H THR A 34 -0.887 -1.946 0.211 1.00 0.00 H new ATOM 0 HA THR A 34 1.750 -0.644 -0.079 1.00 0.00 H new ATOM 0 HB THR A 34 1.558 -2.911 -1.178 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.445 -2.102 -3.199 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.279 -3.068 -3.284 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.781 -2.818 -1.876 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.420 -1.461 -2.969 1.00 0.00 H new ATOM 526 N TRP A 35 0.816 1.259 -1.413 1.00 0.00 N ATOM 527 CA TRP A 35 0.251 2.421 -2.084 1.00 0.00 C ATOM 528 C TRP A 35 0.431 2.269 -3.582 1.00 0.00 C ATOM 529 O TRP A 35 -0.103 3.035 -4.381 1.00 0.00 O ATOM 530 CB TRP A 35 0.942 3.702 -1.622 1.00 0.00 C ATOM 531 CG TRP A 35 1.151 3.773 -0.143 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.193 3.239 0.554 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.308 4.418 0.822 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.049 3.497 1.889 1.00 0.00 N ATOM 535 CE2 TRP A 35 0.901 4.223 2.083 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.887 5.135 0.745 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.338 4.723 3.254 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.443 5.628 1.906 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.831 5.422 3.146 1.00 0.00 C ATOM 0 H TRP A 35 1.809 1.340 -1.196 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.808 2.487 -1.836 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.908 3.783 -2.121 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.347 4.559 -1.937 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.014 2.691 0.115 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.692 3.198 2.623 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.368 5.301 -0.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 0.808 4.564 4.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.368 6.183 1.857 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.292 5.824 4.037 1.00 0.00 H new ATOM 550 N GLU A 36 1.221 1.281 -3.937 1.00 0.00 N ATOM 551 CA GLU A 36 1.541 1.002 -5.322 1.00 0.00 C ATOM 552 C GLU A 36 0.465 0.129 -5.954 1.00 0.00 C ATOM 553 O GLU A 36 0.300 -1.032 -5.587 1.00 0.00 O ATOM 554 CB GLU A 36 2.905 0.318 -5.407 1.00 0.00 C ATOM 555 CG GLU A 36 3.842 0.691 -4.266 1.00 0.00 C ATOM 556 CD GLU A 36 4.775 1.822 -4.626 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.290 2.941 -4.885 1.00 0.00 O ATOM 558 OE2 GLU A 36 6.002 1.595 -4.656 1.00 0.00 O ATOM 0 H GLU A 36 1.662 0.645 -3.272 1.00 0.00 H new ATOM 0 HA GLU A 36 1.581 1.942 -5.873 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.761 -0.763 -5.411 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.376 0.580 -6.354 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.252 0.975 -3.395 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.429 -0.183 -3.982 1.00 0.00 H new ATOM 565 N ASP A 37 -0.267 0.713 -6.894 1.00 0.00 N ATOM 566 CA ASP A 37 -1.364 0.029 -7.573 1.00 0.00 C ATOM 567 C ASP A 37 -0.863 -1.184 -8.355 1.00 0.00 C ATOM 568 O ASP A 37 -0.137 -1.043 -9.340 1.00 0.00 O ATOM 569 CB ASP A 37 -2.076 1.013 -8.503 1.00 0.00 C ATOM 570 CG ASP A 37 -3.436 0.533 -8.969 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.663 -0.692 -9.027 1.00 0.00 O ATOM 572 OD2 ASP A 37 -4.286 1.389 -9.292 1.00 0.00 O ATOM 0 H ASP A 37 -0.119 1.672 -7.208 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.067 -0.335 -6.823 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.194 1.966 -7.988 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.447 1.197 -9.374 1.00 0.00 H new ATOM 577 N PRO A 38 -1.245 -2.396 -7.916 1.00 0.00 N ATOM 578 CA PRO A 38 -0.823 -3.643 -8.556 1.00 0.00 C ATOM 579 C PRO A 38 -1.455 -3.848 -9.930 1.00 0.00 C ATOM 580 O PRO A 38 -1.064 -4.753 -10.671 1.00 0.00 O ATOM 581 CB PRO A 38 -1.284 -4.729 -7.581 1.00 0.00 C ATOM 582 CG PRO A 38 -2.404 -4.112 -6.821 1.00 0.00 C ATOM 583 CD PRO A 38 -2.105 -2.639 -6.745 1.00 0.00 C ATOM 0 HA PRO A 38 0.251 -3.652 -8.742 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.612 -5.623 -8.112 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.475 -5.032 -6.916 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.357 -4.290 -7.320 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.481 -4.545 -5.824 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.017 -2.043 -6.787 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.598 -2.381 -5.815 1.00 0.00 H new ATOM 591 N ARG A 39 -2.428 -3.006 -10.274 1.00 0.00 N ATOM 592 CA ARG A 39 -3.034 -3.050 -11.598 1.00 0.00 C ATOM 593 C ARG A 39 -2.083 -2.446 -12.624 1.00 0.00 C ATOM 594 O ARG A 39 -2.246 -2.632 -13.829 1.00 0.00 O ATOM 595 CB ARG A 39 -4.366 -2.302 -11.614 1.00 0.00 C ATOM 596 CG ARG A 39 -5.391 -2.867 -10.645 1.00 0.00 C ATOM 597 CD ARG A 39 -6.576 -1.931 -10.478 1.00 0.00 C ATOM 598 NE ARG A 39 -6.168 -0.527 -10.424 1.00 0.00 N ATOM 599 CZ ARG A 39 -6.763 0.457 -11.099 1.00 0.00 C ATOM 600 NH1 ARG A 39 -7.793 0.195 -11.903 1.00 0.00 N ATOM 601 NH2 ARG A 39 -6.322 1.699 -10.967 1.00 0.00 N ATOM 0 H ARG A 39 -2.810 -2.290 -9.656 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.225 -4.092 -11.854 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.188 -1.254 -11.372 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.777 -2.331 -12.623 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.739 -3.835 -11.006 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.922 -3.038 -9.676 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.270 -2.074 -11.306 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.113 -2.187 -9.565 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.375 -0.285 -9.830 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.130 -0.762 -12.004 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.244 0.952 -12.417 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.533 1.897 -10.352 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.772 2.457 -11.480 1.00 0.00 H new