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 Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.638 K(o=-0.64,f=-3.4!) USER MOD Single : A 28 HIS : no HD1:sc= -0.573 K(o=-0.57,f=-5.4!) USER MOD Single : A 29 ASN : amide:sc= 0.123 K(o=0.12,f=-0.52) USER MOD Single : A 30 THR OG1 : rot 4:sc= 1.08 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 70:sc= 1.2 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 40:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -9.586 -4.821 -8.166 1.00 0.00 N ATOM 110 CA LEU A 9 -8.440 -5.574 -7.691 1.00 0.00 C ATOM 111 C LEU A 9 -8.878 -6.986 -7.328 1.00 0.00 C ATOM 112 O LEU A 9 -10.070 -7.227 -7.127 1.00 0.00 O ATOM 113 CB LEU A 9 -7.801 -4.886 -6.480 1.00 0.00 C ATOM 114 CG LEU A 9 -7.751 -3.361 -6.551 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.342 -2.738 -5.298 1.00 0.00 C ATOM 116 CD2 LEU A 9 -6.322 -2.898 -6.741 1.00 0.00 C ATOM 0 HA LEU A 9 -7.693 -5.620 -8.484 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.353 -5.174 -5.585 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.785 -5.262 -6.363 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.348 -3.038 -7.404 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.294 -1.652 -5.374 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.381 -3.049 -5.193 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.775 -3.066 -4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.296 -1.809 -6.791 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.715 -3.238 -5.902 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.925 -3.313 -7.667 1.00 0.00 H new ATOM 128 N PRO A 10 -7.931 -7.935 -7.255 1.00 0.00 N ATOM 129 CA PRO A 10 -8.234 -9.328 -6.909 1.00 0.00 C ATOM 130 C PRO A 10 -8.953 -9.445 -5.562 1.00 0.00 C ATOM 131 O PRO A 10 -8.803 -8.583 -4.691 1.00 0.00 O ATOM 132 CB PRO A 10 -6.855 -9.990 -6.843 1.00 0.00 C ATOM 133 CG PRO A 10 -5.975 -9.125 -7.676 1.00 0.00 C ATOM 134 CD PRO A 10 -6.496 -7.729 -7.504 1.00 0.00 C ATOM 0 HA PRO A 10 -8.905 -9.792 -7.632 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.494 -10.049 -5.816 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.887 -11.009 -7.229 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.936 -9.198 -7.353 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.006 -9.428 -8.723 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.012 -7.218 -6.672 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.324 -7.123 -8.393 1.00 0.00 H new ATOM 142 N PRO A 11 -9.754 -10.511 -5.386 1.00 0.00 N ATOM 143 CA PRO A 11 -10.518 -10.743 -4.154 1.00 0.00 C ATOM 144 C PRO A 11 -9.638 -10.685 -2.913 1.00 0.00 C ATOM 145 O PRO A 11 -8.786 -11.549 -2.703 1.00 0.00 O ATOM 146 CB PRO A 11 -11.078 -12.155 -4.343 1.00 0.00 C ATOM 147 CG PRO A 11 -11.149 -12.336 -5.818 1.00 0.00 C ATOM 148 CD PRO A 11 -9.981 -11.577 -6.381 1.00 0.00 C ATOM 0 HA PRO A 11 -11.284 -9.983 -4.000 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -10.432 -12.903 -3.882 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.061 -12.256 -3.883 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.095 -13.391 -6.085 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.090 -11.955 -6.214 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.104 -12.215 -6.494 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.205 -11.167 -7.366 1.00 0.00 H new ATOM 156 N GLY A 12 -9.829 -9.651 -2.111 1.00 0.00 N ATOM 157 CA GLY A 12 -9.050 -9.499 -0.904 1.00 0.00 C ATOM 158 C GLY A 12 -8.349 -8.161 -0.837 1.00 0.00 C ATOM 159 O GLY A 12 -7.954 -7.714 0.238 1.00 0.00 O ATOM 0 H GLY A 12 -10.512 -8.912 -2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.702 -9.609 -0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.310 -10.297 -0.849 1.00 0.00 H new ATOM 163 N TRP A 13 -8.185 -7.521 -1.984 1.00 0.00 N ATOM 164 CA TRP A 13 -7.543 -6.217 -2.034 1.00 0.00 C ATOM 165 C TRP A 13 -8.531 -5.118 -1.692 1.00 0.00 C ATOM 166 O TRP A 13 -9.557 -4.958 -2.355 1.00 0.00 O ATOM 167 CB TRP A 13 -6.940 -5.972 -3.408 1.00 0.00 C ATOM 168 CG TRP A 13 -5.691 -6.752 -3.632 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.597 -8.010 -4.144 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.356 -6.337 -3.334 1.00 0.00 C ATOM 171 NE1 TRP A 13 -4.288 -8.399 -4.200 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.504 -7.392 -3.702 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.800 -5.174 -2.798 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -2.125 -7.321 -3.545 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.431 -5.105 -2.642 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.605 -6.173 -3.015 1.00 0.00 C ATOM 0 H TRP A 13 -8.486 -7.881 -2.889 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.743 -6.204 -1.294 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.670 -6.235 -4.173 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.726 -4.909 -3.523 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.435 -8.613 -4.460 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.950 -9.294 -4.555 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.429 -4.345 -2.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.487 -8.144 -3.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.989 -4.212 -2.225 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.537 -6.088 -2.881 1.00 0.00 H new ATOM 187 N GLU A 14 -8.225 -4.378 -0.647 1.00 0.00 N ATOM 188 CA GLU A 14 -9.093 -3.312 -0.188 1.00 0.00 C ATOM 189 C GLU A 14 -8.421 -1.959 -0.359 1.00 0.00 C ATOM 190 O GLU A 14 -7.440 -1.654 0.319 1.00 0.00 O ATOM 191 CB GLU A 14 -9.448 -3.532 1.275 1.00 0.00 C ATOM 192 CG GLU A 14 -10.775 -2.929 1.680 1.00 0.00 C ATOM 193 CD GLU A 14 -11.169 -3.337 3.079 1.00 0.00 C ATOM 194 OE1 GLU A 14 -10.389 -3.068 4.018 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.237 -3.955 3.245 1.00 0.00 O ATOM 0 H GLU A 14 -7.375 -4.496 -0.095 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.003 -3.323 -0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.470 -4.603 1.477 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.661 -3.106 1.898 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.714 -1.842 1.621 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.547 -3.243 0.978 1.00 0.00 H new ATOM 202 N MET A 15 -8.937 -1.156 -1.278 1.00 0.00 N ATOM 203 CA MET A 15 -8.437 0.195 -1.460 1.00 0.00 C ATOM 204 C MET A 15 -8.998 1.113 -0.381 1.00 0.00 C ATOM 205 O MET A 15 -10.172 1.483 -0.394 1.00 0.00 O ATOM 206 CB MET A 15 -8.768 0.728 -2.862 1.00 0.00 C ATOM 207 CG MET A 15 -10.251 0.758 -3.206 1.00 0.00 C ATOM 208 SD MET A 15 -10.893 -0.853 -3.704 1.00 0.00 S ATOM 209 CE MET A 15 -11.961 -0.380 -5.064 1.00 0.00 C ATOM 0 H MET A 15 -9.698 -1.416 -1.905 1.00 0.00 H new ATOM 0 HA MET A 15 -7.351 0.173 -1.367 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.369 1.738 -2.954 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.252 0.113 -3.599 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.811 1.115 -2.342 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.417 1.474 -4.011 1.00 0.00 H new ATOM 0 HE1 MET A 15 -12.434 -1.269 -5.481 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.729 0.304 -4.703 1.00 0.00 H new ATOM 0 HE3 MET A 15 -11.370 0.113 -5.836 1.00 0.00 H new ATOM 219 N ARG A 16 -8.157 1.444 0.573 1.00 0.00 N ATOM 220 CA ARG A 16 -8.529 2.355 1.638 1.00 0.00 C ATOM 221 C ARG A 16 -7.917 3.719 1.367 1.00 0.00 C ATOM 222 O ARG A 16 -6.703 3.841 1.218 1.00 0.00 O ATOM 223 CB ARG A 16 -8.058 1.817 2.992 1.00 0.00 C ATOM 224 CG ARG A 16 -9.040 0.862 3.656 1.00 0.00 C ATOM 225 CD ARG A 16 -8.345 -0.001 4.699 1.00 0.00 C ATOM 226 NE ARG A 16 -9.266 -0.910 5.382 1.00 0.00 N ATOM 227 CZ ARG A 16 -9.552 -0.839 6.685 1.00 0.00 C ATOM 228 NH1 ARG A 16 -9.023 0.126 7.432 1.00 0.00 N ATOM 229 NH2 ARG A 16 -10.365 -1.729 7.242 1.00 0.00 N ATOM 0 H ARG A 16 -7.201 1.093 0.635 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.615 2.447 1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.105 1.305 2.856 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.876 2.658 3.662 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.843 1.430 4.126 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.500 0.225 2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.557 -0.581 4.219 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.863 0.643 5.435 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.716 -1.641 4.831 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.398 0.813 7.010 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.242 0.179 8.427 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.774 -2.471 6.675 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.580 -1.670 8.237 1.00 0.00 H new ATOM 243 N ILE A 17 -8.752 4.740 1.270 1.00 0.00 N ATOM 244 CA ILE A 17 -8.264 6.079 0.969 1.00 0.00 C ATOM 245 C ILE A 17 -7.716 6.736 2.228 1.00 0.00 C ATOM 246 O ILE A 17 -8.467 7.067 3.145 1.00 0.00 O ATOM 247 CB ILE A 17 -9.359 6.982 0.361 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.357 6.162 -0.470 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.725 8.078 -0.488 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.787 5.628 -1.770 1.00 0.00 C ATOM 0 H ILE A 17 -9.762 4.671 1.394 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.472 5.967 0.228 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.911 7.446 1.178 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.712 5.324 0.130 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.224 6.783 -0.694 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.507 8.708 -0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.067 8.685 0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.147 7.626 -1.294 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.554 5.061 -2.298 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.459 6.460 -2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.938 4.979 -1.556 1.00 0.00 H new ATOM 262 N ALA A 18 -6.403 6.900 2.272 1.00 0.00 N ATOM 263 CA ALA A 18 -5.753 7.533 3.406 1.00 0.00 C ATOM 264 C ALA A 18 -5.839 9.054 3.277 1.00 0.00 C ATOM 265 O ALA A 18 -5.829 9.588 2.167 1.00 0.00 O ATOM 266 CB ALA A 18 -4.307 7.071 3.511 1.00 0.00 C ATOM 0 H ALA A 18 -5.766 6.602 1.533 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.266 7.239 4.322 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.832 7.553 4.365 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.279 5.989 3.643 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.772 7.339 2.600 1.00 0.00 H new ATOM 272 N PRO A 19 -5.902 9.768 4.417 1.00 0.00 N ATOM 273 CA PRO A 19 -6.151 11.222 4.457 1.00 0.00 C ATOM 274 C PRO A 19 -5.043 12.075 3.828 1.00 0.00 C ATOM 275 O PRO A 19 -5.108 13.305 3.868 1.00 0.00 O ATOM 276 CB PRO A 19 -6.260 11.532 5.955 1.00 0.00 C ATOM 277 CG PRO A 19 -6.482 10.216 6.614 1.00 0.00 C ATOM 278 CD PRO A 19 -5.760 9.211 5.768 1.00 0.00 C ATOM 0 HA PRO A 19 -7.038 11.467 3.873 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.352 12.009 6.325 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.084 12.216 6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -6.096 10.219 7.633 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.545 9.984 6.676 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.714 9.114 6.058 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.206 8.220 5.847 1.00 0.00 H new ATOM 286 N ASN A 20 -4.028 11.439 3.259 1.00 0.00 N ATOM 287 CA ASN A 20 -2.992 12.175 2.537 1.00 0.00 C ATOM 288 C ASN A 20 -3.430 12.357 1.092 1.00 0.00 C ATOM 289 O ASN A 20 -2.880 13.177 0.357 1.00 0.00 O ATOM 290 CB ASN A 20 -1.633 11.453 2.558 1.00 0.00 C ATOM 291 CG ASN A 20 -1.668 10.112 3.259 1.00 0.00 C ATOM 292 OD1 ASN A 20 -2.280 9.167 2.768 1.00 0.00 O ATOM 293 ND2 ASN A 20 -1.013 10.018 4.404 1.00 0.00 N ATOM 0 H ASN A 20 -3.898 10.428 3.281 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.864 13.136 3.035 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.292 11.308 1.533 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.900 12.092 3.050 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.003 9.135 4.915 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.518 10.828 4.776 1.00 0.00 H new ATOM 300 N GLY A 21 -4.440 11.583 0.701 1.00 0.00 N ATOM 301 CA GLY A 21 -4.914 11.599 -0.669 1.00 0.00 C ATOM 302 C GLY A 21 -4.489 10.357 -1.419 1.00 0.00 C ATOM 303 O GLY A 21 -4.606 10.288 -2.643 1.00 0.00 O ATOM 0 H GLY A 21 -4.940 10.941 1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.001 11.676 -0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.528 12.482 -1.178 1.00 0.00 H new ATOM 307 N ARG A 22 -3.972 9.379 -0.686 1.00 0.00 N ATOM 308 CA ARG A 22 -3.503 8.145 -1.292 1.00 0.00 C ATOM 309 C ARG A 22 -4.428 6.975 -0.999 1.00 0.00 C ATOM 310 O ARG A 22 -4.556 6.552 0.151 1.00 0.00 O ATOM 311 CB ARG A 22 -2.110 7.792 -0.782 1.00 0.00 C ATOM 312 CG ARG A 22 -1.175 8.974 -0.676 1.00 0.00 C ATOM 313 CD ARG A 22 -0.603 9.336 -2.038 1.00 0.00 C ATOM 314 NE ARG A 22 0.602 8.568 -2.361 1.00 0.00 N ATOM 315 CZ ARG A 22 0.614 7.435 -3.072 1.00 0.00 C ATOM 316 NH1 ARG A 22 -0.518 6.937 -3.568 1.00 0.00 N ATOM 317 NH2 ARG A 22 1.763 6.807 -3.298 1.00 0.00 N ATOM 0 H ARG A 22 -3.868 9.419 0.328 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.483 8.318 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.201 7.325 0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.668 7.051 -1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.709 9.829 -0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.364 8.741 0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.358 9.161 -2.804 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.369 10.400 -2.059 1.00 0.00 H new ATOM 0 HE ARG A 22 1.495 8.922 -2.019 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.402 7.420 -3.407 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.501 6.073 -4.109 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.634 7.189 -2.930 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.774 5.943 -3.840 1.00 0.00 H new ATOM 331 N PRO A 23 -5.110 6.451 -2.025 1.00 0.00 N ATOM 332 CA PRO A 23 -5.714 5.128 -1.951 1.00 0.00 C ATOM 333 C PRO A 23 -4.655 4.069 -1.734 1.00 0.00 C ATOM 334 O PRO A 23 -3.855 3.785 -2.624 1.00 0.00 O ATOM 335 CB PRO A 23 -6.356 4.930 -3.318 1.00 0.00 C ATOM 336 CG PRO A 23 -6.545 6.306 -3.853 1.00 0.00 C ATOM 337 CD PRO A 23 -5.403 7.116 -3.303 1.00 0.00 C ATOM 0 HA PRO A 23 -6.423 5.047 -1.127 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.718 4.336 -3.972 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.307 4.404 -3.236 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.537 6.307 -4.943 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.504 6.719 -3.541 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.542 7.104 -3.971 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.681 8.160 -3.160 1.00 0.00 H new ATOM 345 N PHE A 24 -4.640 3.499 -0.555 1.00 0.00 N ATOM 346 CA PHE A 24 -3.678 2.466 -0.255 1.00 0.00 C ATOM 347 C PHE A 24 -4.376 1.122 -0.242 1.00 0.00 C ATOM 348 O PHE A 24 -5.400 0.931 0.422 1.00 0.00 O ATOM 349 CB PHE A 24 -2.896 2.757 1.045 1.00 0.00 C ATOM 350 CG PHE A 24 -3.603 2.447 2.339 1.00 0.00 C ATOM 351 CD1 PHE A 24 -3.581 1.169 2.883 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.262 3.450 3.031 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.213 0.901 4.081 1.00 0.00 C ATOM 354 CE2 PHE A 24 -4.891 3.188 4.231 1.00 0.00 C ATOM 355 CZ PHE A 24 -4.866 1.911 4.759 1.00 0.00 C ATOM 0 H PHE A 24 -5.277 3.729 0.208 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.920 2.446 -1.038 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.967 2.187 1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.623 3.812 1.050 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.064 0.376 2.363 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.284 4.451 2.626 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.197 -0.099 4.488 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.403 3.980 4.757 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.356 1.704 5.699 1.00 0.00 H new ATOM 365 N PHE A 25 -3.844 0.214 -1.026 1.00 0.00 N ATOM 366 CA PHE A 25 -4.459 -1.075 -1.223 1.00 0.00 C ATOM 367 C PHE A 25 -3.917 -2.063 -0.233 1.00 0.00 C ATOM 368 O PHE A 25 -2.749 -2.457 -0.285 1.00 0.00 O ATOM 369 CB PHE A 25 -4.239 -1.567 -2.651 1.00 0.00 C ATOM 370 CG PHE A 25 -4.539 -0.524 -3.689 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.830 -0.350 -4.160 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.532 0.284 -4.193 1.00 0.00 C ATOM 373 CE1 PHE A 25 -6.112 0.607 -5.116 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.809 1.245 -5.145 1.00 0.00 C ATOM 375 CZ PHE A 25 -5.098 1.405 -5.610 1.00 0.00 C ATOM 0 H PHE A 25 -2.975 0.348 -1.543 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.533 -0.975 -1.063 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.205 -1.893 -2.761 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.868 -2.439 -2.829 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.626 -0.970 -3.775 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.520 0.161 -3.837 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.123 0.731 -5.476 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.016 1.872 -5.526 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.314 2.153 -6.359 1.00 0.00 H new ATOM 385 N ILE A 26 -4.768 -2.432 0.690 1.00 0.00 N ATOM 386 CA ILE A 26 -4.404 -3.393 1.683 1.00 0.00 C ATOM 387 C ILE A 26 -4.933 -4.770 1.293 1.00 0.00 C ATOM 388 O ILE A 26 -6.140 -4.996 1.174 1.00 0.00 O ATOM 389 CB ILE A 26 -4.865 -2.957 3.096 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.153 -3.800 4.153 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.379 -3.001 3.255 1.00 0.00 C ATOM 392 CD1 ILE A 26 -4.895 -5.053 4.579 1.00 0.00 C ATOM 0 H ILE A 26 -5.721 -2.076 0.769 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.317 -3.455 1.729 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.586 -1.913 3.237 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.175 -4.088 3.768 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.980 -3.181 5.033 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.648 -2.686 4.263 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.841 -2.331 2.530 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.733 -4.018 3.086 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.311 -5.584 5.331 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.863 -4.778 4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.045 -5.699 3.714 1.00 0.00 H new ATOM 404 N ASP A 27 -4.005 -5.668 1.028 1.00 0.00 N ATOM 405 CA ASP A 27 -4.339 -7.035 0.675 1.00 0.00 C ATOM 406 C ASP A 27 -4.668 -7.808 1.942 1.00 0.00 C ATOM 407 O ASP A 27 -3.838 -7.928 2.845 1.00 0.00 O ATOM 408 CB ASP A 27 -3.178 -7.681 -0.088 1.00 0.00 C ATOM 409 CG ASP A 27 -2.890 -9.101 0.340 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.686 -10.005 0.028 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.855 -9.318 0.992 1.00 0.00 O ATOM 0 H ASP A 27 -3.004 -5.473 1.051 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.211 -7.049 0.021 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.404 -7.670 -1.154 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.281 -7.078 0.054 1.00 0.00 H new ATOM 416 N HIS A 28 -5.892 -8.301 2.021 1.00 0.00 N ATOM 417 CA HIS A 28 -6.365 -8.978 3.218 1.00 0.00 C ATOM 418 C HIS A 28 -6.111 -10.480 3.143 1.00 0.00 C ATOM 419 O HIS A 28 -6.558 -11.233 4.011 1.00 0.00 O ATOM 420 CB HIS A 28 -7.862 -8.727 3.414 1.00 0.00 C ATOM 421 CG HIS A 28 -8.204 -7.363 3.937 1.00 0.00 C ATOM 422 ND1 HIS A 28 -7.840 -6.916 5.188 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.910 -6.353 3.376 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.309 -5.696 5.374 1.00 0.00 C ATOM 425 NE2 HIS A 28 -8.962 -5.331 4.291 1.00 0.00 N ATOM 0 H HIS A 28 -6.579 -8.245 1.269 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.811 -8.574 4.065 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.369 -8.874 2.461 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.255 -9.475 4.103 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.351 -6.352 2.390 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.179 -5.099 6.264 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.430 -4.435 4.154 1.00 0.00 H new ATOM 434 N ASN A 29 -5.402 -10.918 2.108 1.00 0.00 N ATOM 435 CA ASN A 29 -5.127 -12.327 1.923 1.00 0.00 C ATOM 436 C ASN A 29 -3.760 -12.679 2.493 1.00 0.00 C ATOM 437 O ASN A 29 -3.636 -13.567 3.335 1.00 0.00 O ATOM 438 CB ASN A 29 -5.178 -12.692 0.442 1.00 0.00 C ATOM 439 CG ASN A 29 -6.474 -12.279 -0.229 1.00 0.00 C ATOM 440 OD1 ASN A 29 -7.569 -12.499 0.293 1.00 0.00 O ATOM 441 ND2 ASN A 29 -6.355 -11.670 -1.391 1.00 0.00 N ATOM 0 H ASN A 29 -5.010 -10.312 1.387 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.891 -12.896 2.453 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.342 -12.217 -0.072 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.048 -13.769 0.335 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.188 -11.362 -1.893 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.430 -11.507 -1.789 1.00 0.00 H new ATOM 448 N THR A 30 -2.736 -11.964 2.042 1.00 0.00 N ATOM 449 CA THR A 30 -1.372 -12.232 2.477 1.00 0.00 C ATOM 450 C THR A 30 -0.832 -11.086 3.336 1.00 0.00 C ATOM 451 O THR A 30 0.341 -11.080 3.719 1.00 0.00 O ATOM 452 CB THR A 30 -0.444 -12.480 1.267 1.00 0.00 C ATOM 453 OG1 THR A 30 -0.383 -11.319 0.425 1.00 0.00 O ATOM 454 CG2 THR A 30 -0.942 -13.663 0.449 1.00 0.00 C ATOM 0 H THR A 30 -2.825 -11.196 1.377 1.00 0.00 H new ATOM 0 HA THR A 30 -1.392 -13.136 3.086 1.00 0.00 H new ATOM 0 HB THR A 30 0.553 -12.696 1.651 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.900 -10.593 0.832 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.277 -13.824 -0.400 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.957 -14.556 1.073 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.949 -13.457 0.087 1.00 0.00 H new ATOM 462 N LYS A 31 -1.712 -10.122 3.618 1.00 0.00 N ATOM 463 CA LYS A 31 -1.412 -8.990 4.494 1.00 0.00 C ATOM 464 C LYS A 31 -0.316 -8.091 3.919 1.00 0.00 C ATOM 465 O LYS A 31 0.819 -8.097 4.394 1.00 0.00 O ATOM 466 CB LYS A 31 -1.020 -9.477 5.894 1.00 0.00 C ATOM 467 CG LYS A 31 -2.075 -10.354 6.551 1.00 0.00 C ATOM 468 CD LYS A 31 -3.333 -9.567 6.882 1.00 0.00 C ATOM 469 CE LYS A 31 -3.757 -9.775 8.327 1.00 0.00 C ATOM 470 NZ LYS A 31 -4.363 -11.118 8.542 1.00 0.00 N ATOM 0 H LYS A 31 -2.660 -10.106 3.241 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.321 -8.393 4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.086 -10.035 5.827 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.830 -8.613 6.530 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.327 -11.180 5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.669 -10.791 7.463 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.158 -8.506 6.702 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.141 -9.874 6.217 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.891 -9.659 8.979 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.474 -9.004 8.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.638 -11.219 9.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.204 -11.220 7.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.671 -11.854 8.298 1.00 0.00 H new ATOM 484 N THR A 32 -0.662 -7.312 2.901 1.00 0.00 N ATOM 485 CA THR A 32 0.261 -6.328 2.347 1.00 0.00 C ATOM 486 C THR A 32 -0.404 -4.958 2.267 1.00 0.00 C ATOM 487 O THR A 32 -1.606 -4.862 2.029 1.00 0.00 O ATOM 488 CB THR A 32 0.754 -6.725 0.944 1.00 0.00 C ATOM 489 OG1 THR A 32 0.452 -8.103 0.676 1.00 0.00 O ATOM 490 CG2 THR A 32 2.255 -6.498 0.818 1.00 0.00 C ATOM 0 H THR A 32 -1.573 -7.342 2.443 1.00 0.00 H new ATOM 0 HA THR A 32 1.120 -6.289 3.017 1.00 0.00 H new ATOM 0 HB THR A 32 0.239 -6.098 0.216 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.515 -8.209 0.559 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.584 -6.785 -0.181 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.479 -5.444 0.985 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.778 -7.102 1.559 1.00 0.00 H new ATOM 498 N THR A 33 0.374 -3.907 2.479 1.00 0.00 N ATOM 499 CA THR A 33 -0.141 -2.544 2.435 1.00 0.00 C ATOM 500 C THR A 33 0.686 -1.689 1.475 1.00 0.00 C ATOM 501 O THR A 33 1.815 -1.311 1.784 1.00 0.00 O ATOM 502 CB THR A 33 -0.121 -1.906 3.837 1.00 0.00 C ATOM 503 OG1 THR A 33 0.487 -2.810 4.775 1.00 0.00 O ATOM 504 CG2 THR A 33 -1.527 -1.565 4.299 1.00 0.00 C ATOM 0 H THR A 33 1.371 -3.972 2.685 1.00 0.00 H new ATOM 0 HA THR A 33 -1.171 -2.588 2.081 1.00 0.00 H new ATOM 0 HB THR A 33 0.460 -0.985 3.785 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.499 -2.399 5.665 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.485 -1.116 5.291 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.979 -0.860 3.601 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.128 -2.474 4.337 1.00 0.00 H new ATOM 512 N THR A 34 0.132 -1.404 0.309 1.00 0.00 N ATOM 513 CA THR A 34 0.849 -0.645 -0.706 1.00 0.00 C ATOM 514 C THR A 34 0.055 0.597 -1.118 1.00 0.00 C ATOM 515 O THR A 34 -1.173 0.583 -1.119 1.00 0.00 O ATOM 516 CB THR A 34 1.142 -1.530 -1.944 1.00 0.00 C ATOM 517 OG1 THR A 34 1.822 -0.784 -2.960 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.141 -2.117 -2.522 1.00 0.00 C ATOM 0 H THR A 34 -0.811 -1.685 0.040 1.00 0.00 H new ATOM 0 HA THR A 34 1.798 -0.321 -0.278 1.00 0.00 H new ATOM 0 HB THR A 34 1.783 -2.346 -1.610 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.485 -0.194 -2.544 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.099 -2.733 -3.389 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.633 -2.730 -1.767 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.807 -1.309 -2.824 1.00 0.00 H new ATOM 526 N TRP A 35 0.761 1.675 -1.456 1.00 0.00 N ATOM 527 CA TRP A 35 0.114 2.899 -1.920 1.00 0.00 C ATOM 528 C TRP A 35 -0.040 2.857 -3.422 1.00 0.00 C ATOM 529 O TRP A 35 -0.700 3.701 -4.030 1.00 0.00 O ATOM 530 CB TRP A 35 0.952 4.125 -1.600 1.00 0.00 C ATOM 531 CG TRP A 35 1.385 4.252 -0.186 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.574 3.857 0.329 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.650 4.839 0.887 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.639 4.172 1.658 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.463 4.776 2.029 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.615 5.415 0.987 1.00 0.00 C ATOM 537 CZ2 TRP A 35 1.046 5.272 3.261 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.028 5.903 2.203 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.203 5.834 3.326 1.00 0.00 C ATOM 0 H TRP A 35 1.779 1.725 -1.417 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.851 2.963 -1.417 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.839 4.113 -2.234 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.381 5.014 -1.868 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.357 3.365 -0.229 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.432 3.988 2.273 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.260 5.477 0.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.682 5.216 4.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.008 6.348 2.291 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.556 6.232 4.266 1.00 0.00 H new ATOM 550 N GLU A 36 0.623 1.890 -4.008 1.00 0.00 N ATOM 551 CA GLU A 36 0.751 1.804 -5.439 1.00 0.00 C ATOM 552 C GLU A 36 -0.071 0.639 -5.973 1.00 0.00 C ATOM 553 O GLU A 36 0.145 -0.510 -5.587 1.00 0.00 O ATOM 554 CB GLU A 36 2.235 1.657 -5.794 1.00 0.00 C ATOM 555 CG GLU A 36 3.169 2.316 -4.773 1.00 0.00 C ATOM 556 CD GLU A 36 3.825 1.319 -3.842 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.737 0.592 -4.284 1.00 0.00 O ATOM 558 OE2 GLU A 36 3.432 1.257 -2.654 1.00 0.00 O ATOM 0 H GLU A 36 1.090 1.138 -3.502 1.00 0.00 H new ATOM 0 HA GLU A 36 0.367 2.711 -5.905 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.480 0.598 -5.870 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.412 2.097 -6.776 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.942 2.873 -5.302 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.603 3.037 -4.184 1.00 0.00 H new ATOM 565 N ASP A 37 -1.026 0.962 -6.843 1.00 0.00 N ATOM 566 CA ASP A 37 -1.952 -0.019 -7.412 1.00 0.00 C ATOM 567 C ASP A 37 -1.201 -1.247 -7.932 1.00 0.00 C ATOM 568 O ASP A 37 -0.382 -1.155 -8.851 1.00 0.00 O ATOM 569 CB ASP A 37 -2.786 0.660 -8.513 1.00 0.00 C ATOM 570 CG ASP A 37 -3.835 -0.229 -9.165 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.821 -1.460 -8.967 1.00 0.00 O ATOM 572 OD2 ASP A 37 -4.696 0.321 -9.888 1.00 0.00 O ATOM 0 H ASP A 37 -1.181 1.914 -7.175 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.628 -0.378 -6.636 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.284 1.531 -8.086 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.110 1.026 -9.286 1.00 0.00 H new ATOM 577 N PRO A 38 -1.475 -2.418 -7.329 1.00 0.00 N ATOM 578 CA PRO A 38 -0.755 -3.662 -7.623 1.00 0.00 C ATOM 579 C PRO A 38 -0.931 -4.142 -9.060 1.00 0.00 C ATOM 580 O PRO A 38 -0.203 -5.017 -9.516 1.00 0.00 O ATOM 581 CB PRO A 38 -1.362 -4.674 -6.645 1.00 0.00 C ATOM 582 CG PRO A 38 -2.686 -4.105 -6.275 1.00 0.00 C ATOM 583 CD PRO A 38 -2.511 -2.616 -6.302 1.00 0.00 C ATOM 0 HA PRO A 38 0.321 -3.526 -7.512 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.469 -5.655 -7.108 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.729 -4.803 -5.767 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.458 -4.421 -6.977 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.996 -4.445 -5.287 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.439 -2.106 -6.562 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.196 -2.230 -5.333 1.00 0.00 H new ATOM 591 N ARG A 39 -1.891 -3.576 -9.779 1.00 0.00 N ATOM 592 CA ARG A 39 -2.115 -3.962 -11.164 1.00 0.00 C ATOM 593 C ARG A 39 -1.199 -3.184 -12.102 1.00 0.00 C ATOM 594 O ARG A 39 -1.285 -3.312 -13.325 1.00 0.00 O ATOM 595 CB ARG A 39 -3.574 -3.746 -11.546 1.00 0.00 C ATOM 596 CG ARG A 39 -4.552 -4.360 -10.562 1.00 0.00 C ATOM 597 CD ARG A 39 -5.907 -3.678 -10.629 1.00 0.00 C ATOM 598 NE ARG A 39 -5.783 -2.239 -10.858 1.00 0.00 N ATOM 599 CZ ARG A 39 -6.233 -1.612 -11.945 1.00 0.00 C ATOM 600 NH1 ARG A 39 -6.891 -2.278 -12.887 1.00 0.00 N ATOM 601 NH2 ARG A 39 -6.025 -0.314 -12.086 1.00 0.00 N ATOM 0 H ARG A 39 -2.522 -2.854 -9.430 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.881 -5.022 -11.263 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.768 -2.676 -11.620 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.750 -4.171 -12.534 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.667 -5.423 -10.776 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.152 -4.280 -9.551 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.498 -4.123 -11.429 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.447 -3.852 -9.699 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.323 -1.679 -10.140 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.056 -3.279 -12.783 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.231 -1.788 -13.715 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.522 0.203 -11.365 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.367 0.170 -12.916 1.00 0.00 H new