USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 THR OG1 : rot 15:sc= 1.19 USER MOD Set 1.2: A 32 THR OG1 : rot 72:sc= 1.23 USER MOD Single : A 15 MET CE :methyl 156:sc= -0.311 (180deg=-0.4) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= 0.0894 K(o=0.089,f=-4!) USER MOD Single : A 29 ASN : amide:sc= 0.0948 X(o=0.095,f=-0.23) 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 160:sc= 0.49 USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -8.908 -4.958 -9.128 1.00 0.00 N ATOM 110 CA LEU A 9 -8.026 -5.856 -8.398 1.00 0.00 C ATOM 111 C LEU A 9 -8.795 -7.079 -7.920 1.00 0.00 C ATOM 112 O LEU A 9 -10.025 -7.116 -7.995 1.00 0.00 O ATOM 113 CB LEU A 9 -7.372 -5.155 -7.201 1.00 0.00 C ATOM 114 CG LEU A 9 -7.307 -3.637 -7.270 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.224 -3.024 -6.235 1.00 0.00 C ATOM 116 CD2 LEU A 9 -5.885 -3.170 -7.047 1.00 0.00 C ATOM 0 HA LEU A 9 -7.236 -6.168 -9.082 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.917 -5.435 -6.299 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.357 -5.538 -7.092 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.635 -3.317 -8.259 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.167 -1.937 -6.296 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.249 -3.345 -6.421 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.918 -3.348 -5.240 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.847 -2.082 -7.098 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.544 -3.499 -6.066 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.239 -3.592 -7.817 1.00 0.00 H new ATOM 128 N PRO A 10 -8.077 -8.094 -7.422 1.00 0.00 N ATOM 129 CA PRO A 10 -8.680 -9.328 -6.914 1.00 0.00 C ATOM 130 C PRO A 10 -9.495 -9.077 -5.645 1.00 0.00 C ATOM 131 O PRO A 10 -9.306 -8.061 -4.971 1.00 0.00 O ATOM 132 CB PRO A 10 -7.465 -10.227 -6.622 1.00 0.00 C ATOM 133 CG PRO A 10 -6.324 -9.591 -7.338 1.00 0.00 C ATOM 134 CD PRO A 10 -6.616 -8.124 -7.306 1.00 0.00 C ATOM 0 HA PRO A 10 -9.381 -9.772 -7.620 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.271 -10.291 -5.551 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -7.634 -11.244 -6.976 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.376 -9.816 -6.848 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.248 -9.956 -8.362 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.272 -7.661 -6.381 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.132 -7.595 -8.127 1.00 0.00 H new ATOM 142 N PRO A 11 -10.413 -9.998 -5.298 1.00 0.00 N ATOM 143 CA PRO A 11 -11.308 -9.839 -4.138 1.00 0.00 C ATOM 144 C PRO A 11 -10.557 -9.730 -2.810 1.00 0.00 C ATOM 145 O PRO A 11 -11.123 -9.316 -1.798 1.00 0.00 O ATOM 146 CB PRO A 11 -12.168 -11.110 -4.162 1.00 0.00 C ATOM 147 CG PRO A 11 -11.404 -12.084 -4.994 1.00 0.00 C ATOM 148 CD PRO A 11 -10.663 -11.263 -6.010 1.00 0.00 C ATOM 0 HA PRO A 11 -11.883 -8.915 -4.208 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.330 -11.495 -3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.151 -10.912 -4.590 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.714 -12.664 -4.382 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.074 -12.794 -5.479 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.734 -11.743 -6.317 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.255 -11.108 -6.912 1.00 0.00 H new ATOM 156 N GLY A 12 -9.284 -10.106 -2.814 1.00 0.00 N ATOM 157 CA GLY A 12 -8.486 -10.030 -1.609 1.00 0.00 C ATOM 158 C GLY A 12 -7.858 -8.665 -1.408 1.00 0.00 C ATOM 159 O GLY A 12 -7.236 -8.413 -0.378 1.00 0.00 O ATOM 0 H GLY A 12 -8.791 -10.463 -3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.111 -10.268 -0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.700 -10.784 -1.650 1.00 0.00 H new ATOM 163 N TRP A 13 -8.021 -7.781 -2.381 1.00 0.00 N ATOM 164 CA TRP A 13 -7.449 -6.444 -2.303 1.00 0.00 C ATOM 165 C TRP A 13 -8.526 -5.417 -1.993 1.00 0.00 C ATOM 166 O TRP A 13 -9.619 -5.458 -2.559 1.00 0.00 O ATOM 167 CB TRP A 13 -6.738 -6.087 -3.607 1.00 0.00 C ATOM 168 CG TRP A 13 -5.425 -6.789 -3.764 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.231 -8.065 -4.199 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.126 -6.263 -3.469 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.894 -8.360 -4.216 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.192 -7.274 -3.766 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.661 -5.038 -2.987 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.822 -7.094 -3.597 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.303 -4.862 -2.818 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.395 -5.884 -3.121 1.00 0.00 C ATOM 0 H TRP A 13 -8.546 -7.966 -3.236 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.718 -6.434 -1.494 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.383 -6.341 -4.448 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.575 -5.010 -3.643 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.018 -8.746 -4.489 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.487 -9.246 -4.516 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.352 -4.242 -2.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.121 -7.881 -3.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.933 -3.918 -2.445 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.338 -5.714 -2.976 1.00 0.00 H new ATOM 187 N GLU A 14 -8.218 -4.511 -1.084 1.00 0.00 N ATOM 188 CA GLU A 14 -9.160 -3.478 -0.693 1.00 0.00 C ATOM 189 C GLU A 14 -8.520 -2.101 -0.787 1.00 0.00 C ATOM 190 O GLU A 14 -7.598 -1.785 -0.035 1.00 0.00 O ATOM 191 CB GLU A 14 -9.646 -3.732 0.733 1.00 0.00 C ATOM 192 CG GLU A 14 -11.048 -3.220 0.998 1.00 0.00 C ATOM 193 CD GLU A 14 -11.455 -3.365 2.447 1.00 0.00 C ATOM 194 OE1 GLU A 14 -11.392 -4.497 2.975 1.00 0.00 O ATOM 195 OE2 GLU A 14 -11.841 -2.352 3.064 1.00 0.00 O ATOM 0 H GLU A 14 -7.320 -4.469 -0.601 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.010 -3.509 -1.374 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.616 -4.803 0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.957 -3.258 1.432 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.108 -2.170 0.711 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.754 -3.763 0.370 1.00 0.00 H new ATOM 202 N MET A 15 -8.993 -1.288 -1.721 1.00 0.00 N ATOM 203 CA MET A 15 -8.515 0.081 -1.831 1.00 0.00 C ATOM 204 C MET A 15 -9.193 0.962 -0.791 1.00 0.00 C ATOM 205 O MET A 15 -10.419 1.045 -0.727 1.00 0.00 O ATOM 206 CB MET A 15 -8.743 0.648 -3.240 1.00 0.00 C ATOM 207 CG MET A 15 -10.198 0.735 -3.661 1.00 0.00 C ATOM 208 SD MET A 15 -10.651 -0.530 -4.860 1.00 0.00 S ATOM 209 CE MET A 15 -9.991 0.185 -6.366 1.00 0.00 C ATOM 0 H MET A 15 -9.701 -1.550 -2.407 1.00 0.00 H new ATOM 0 HA MET A 15 -7.441 0.073 -1.646 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.304 1.644 -3.291 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.208 0.026 -3.958 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.833 0.639 -2.780 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.390 1.720 -4.087 1.00 0.00 H new ATOM 0 HE1 MET A 15 -9.799 -0.606 -7.091 1.00 0.00 H new ATOM 0 HE2 MET A 15 -10.712 0.890 -6.781 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.060 0.707 -6.144 1.00 0.00 H new ATOM 219 N ARG A 16 -8.388 1.589 0.040 1.00 0.00 N ATOM 220 CA ARG A 16 -8.884 2.510 1.044 1.00 0.00 C ATOM 221 C ARG A 16 -8.189 3.848 0.866 1.00 0.00 C ATOM 222 O ARG A 16 -7.078 3.906 0.346 1.00 0.00 O ATOM 223 CB ARG A 16 -8.629 1.967 2.451 1.00 0.00 C ATOM 224 CG ARG A 16 -9.252 0.604 2.706 1.00 0.00 C ATOM 225 CD ARG A 16 -9.352 0.304 4.191 1.00 0.00 C ATOM 226 NE ARG A 16 -10.514 -0.525 4.506 1.00 0.00 N ATOM 227 CZ ARG A 16 -11.200 -0.455 5.643 1.00 0.00 C ATOM 228 NH1 ARG A 16 -10.866 0.430 6.578 1.00 0.00 N ATOM 229 NH2 ARG A 16 -12.232 -1.266 5.833 1.00 0.00 N ATOM 0 H ARG A 16 -7.374 1.476 0.040 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.960 2.631 0.921 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.553 1.901 2.615 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.020 2.677 3.180 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.246 0.568 2.259 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.655 -0.167 2.218 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.445 -0.203 4.520 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.413 1.240 4.746 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.819 -1.202 3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.079 1.061 6.425 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.397 0.478 7.448 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.494 -1.936 5.110 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.764 -1.219 6.702 1.00 0.00 H new ATOM 243 N ILE A 17 -8.833 4.919 1.280 1.00 0.00 N ATOM 244 CA ILE A 17 -8.260 6.245 1.112 1.00 0.00 C ATOM 245 C ILE A 17 -7.767 6.790 2.443 1.00 0.00 C ATOM 246 O ILE A 17 -8.556 7.061 3.351 1.00 0.00 O ATOM 247 CB ILE A 17 -9.257 7.242 0.487 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.281 6.515 -0.402 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.504 8.298 -0.309 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.725 6.046 -1.732 1.00 0.00 C ATOM 0 H ILE A 17 -9.747 4.902 1.732 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.420 6.136 0.425 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.806 7.733 1.290 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.670 5.654 0.141 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.123 7.182 -0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.215 8.999 -0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.825 8.836 0.352 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.932 7.817 -1.103 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.510 5.544 -2.298 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.362 6.904 -2.298 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.903 5.352 -1.558 1.00 0.00 H new ATOM 262 N ALA A 18 -6.456 6.936 2.554 1.00 0.00 N ATOM 263 CA ALA A 18 -5.839 7.453 3.764 1.00 0.00 C ATOM 264 C ALA A 18 -5.881 8.975 3.775 1.00 0.00 C ATOM 265 O ALA A 18 -6.005 9.596 2.718 1.00 0.00 O ATOM 266 CB ALA A 18 -4.399 6.966 3.858 1.00 0.00 C ATOM 0 H ALA A 18 -5.795 6.701 1.814 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.396 7.087 4.626 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.941 7.357 4.767 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.384 5.876 3.884 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.839 7.316 2.991 1.00 0.00 H new ATOM 272 N PRO A 19 -5.768 9.600 4.967 1.00 0.00 N ATOM 273 CA PRO A 19 -5.687 11.067 5.105 1.00 0.00 C ATOM 274 C PRO A 19 -4.521 11.663 4.316 1.00 0.00 C ATOM 275 O PRO A 19 -4.420 12.878 4.154 1.00 0.00 O ATOM 276 CB PRO A 19 -5.471 11.275 6.608 1.00 0.00 C ATOM 277 CG PRO A 19 -6.017 10.046 7.245 1.00 0.00 C ATOM 278 CD PRO A 19 -5.744 8.927 6.279 1.00 0.00 C ATOM 0 HA PRO A 19 -6.578 11.559 4.715 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.414 11.405 6.841 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.988 12.167 6.962 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.538 9.858 8.206 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.086 10.146 7.435 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.781 8.455 6.472 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.501 8.145 6.344 1.00 0.00 H new ATOM 286 N ASN A 20 -3.646 10.790 3.829 1.00 0.00 N ATOM 287 CA ASN A 20 -2.539 11.189 2.973 1.00 0.00 C ATOM 288 C ASN A 20 -3.065 11.736 1.652 1.00 0.00 C ATOM 289 O ASN A 20 -2.412 12.540 0.994 1.00 0.00 O ATOM 290 CB ASN A 20 -1.630 9.988 2.694 1.00 0.00 C ATOM 291 CG ASN A 20 -0.494 9.858 3.689 1.00 0.00 C ATOM 292 OD1 ASN A 20 -0.705 9.488 4.846 1.00 0.00 O ATOM 293 ND2 ASN A 20 0.715 10.160 3.251 1.00 0.00 N ATOM 0 H ASN A 20 -3.685 9.788 4.017 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.970 11.965 3.485 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.227 9.076 2.712 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.217 10.078 1.689 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.517 10.091 3.878 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.847 10.462 2.286 1.00 0.00 H new ATOM 300 N GLY A 21 -4.249 11.273 1.268 1.00 0.00 N ATOM 301 CA GLY A 21 -4.845 11.688 0.017 1.00 0.00 C ATOM 302 C GLY A 21 -4.643 10.648 -1.058 1.00 0.00 C ATOM 303 O GLY A 21 -5.145 10.778 -2.175 1.00 0.00 O ATOM 0 H GLY A 21 -4.809 10.612 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.911 11.864 0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.406 12.633 -0.302 1.00 0.00 H new ATOM 307 N ARG A 22 -3.912 9.603 -0.704 1.00 0.00 N ATOM 308 CA ARG A 22 -3.555 8.559 -1.645 1.00 0.00 C ATOM 309 C ARG A 22 -4.332 7.283 -1.359 1.00 0.00 C ATOM 310 O ARG A 22 -4.284 6.761 -0.242 1.00 0.00 O ATOM 311 CB ARG A 22 -2.056 8.258 -1.572 1.00 0.00 C ATOM 312 CG ARG A 22 -1.228 9.343 -0.902 1.00 0.00 C ATOM 313 CD ARG A 22 -0.181 9.911 -1.844 1.00 0.00 C ATOM 314 NE ARG A 22 0.836 8.918 -2.187 1.00 0.00 N ATOM 315 CZ ARG A 22 2.038 8.849 -1.618 1.00 0.00 C ATOM 316 NH1 ARG A 22 2.383 9.707 -0.665 1.00 0.00 N ATOM 317 NH2 ARG A 22 2.896 7.912 -2.000 1.00 0.00 N ATOM 0 H ARG A 22 -3.552 9.457 0.239 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.806 8.915 -2.644 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.912 7.322 -1.032 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.679 8.103 -2.583 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.884 10.144 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.739 8.934 -0.018 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.665 10.265 -2.754 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.296 10.774 -1.380 1.00 0.00 H new ATOM 0 HE ARG A 22 0.610 8.234 -2.909 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.725 10.426 -0.364 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.306 9.647 -0.234 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.634 7.247 -2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.817 7.857 -1.566 1.00 0.00 H new ATOM 331 N PRO A 23 -5.101 6.797 -2.344 1.00 0.00 N ATOM 332 CA PRO A 23 -5.681 5.457 -2.305 1.00 0.00 C ATOM 333 C PRO A 23 -4.624 4.392 -2.067 1.00 0.00 C ATOM 334 O PRO A 23 -3.718 4.206 -2.881 1.00 0.00 O ATOM 335 CB PRO A 23 -6.276 5.285 -3.701 1.00 0.00 C ATOM 336 CG PRO A 23 -6.586 6.670 -4.145 1.00 0.00 C ATOM 337 CD PRO A 23 -5.508 7.538 -3.553 1.00 0.00 C ATOM 0 HA PRO A 23 -6.405 5.350 -1.497 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.571 4.800 -4.376 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.173 4.665 -3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.592 6.740 -5.233 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.572 6.980 -3.800 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.675 7.671 -4.243 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.881 8.532 -3.309 1.00 0.00 H new ATOM 345 N PHE A 24 -4.741 3.700 -0.956 1.00 0.00 N ATOM 346 CA PHE A 24 -3.821 2.632 -0.636 1.00 0.00 C ATOM 347 C PHE A 24 -4.552 1.305 -0.691 1.00 0.00 C ATOM 348 O PHE A 24 -5.711 1.200 -0.283 1.00 0.00 O ATOM 349 CB PHE A 24 -3.151 2.858 0.730 1.00 0.00 C ATOM 350 CG PHE A 24 -4.036 2.636 1.926 1.00 0.00 C ATOM 351 CD1 PHE A 24 -4.171 1.377 2.490 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.715 3.697 2.500 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.969 1.181 3.598 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.518 3.508 3.606 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.643 2.248 4.159 1.00 0.00 C ATOM 0 H PHE A 24 -5.467 3.858 -0.257 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.020 2.620 -1.375 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.290 2.194 0.808 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.771 3.879 0.765 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.645 0.539 2.057 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.615 4.686 2.077 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.067 0.194 4.026 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -6.048 4.344 4.039 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.266 2.098 5.028 1.00 0.00 H new ATOM 365 N PHE A 25 -3.887 0.307 -1.219 1.00 0.00 N ATOM 366 CA PHE A 25 -4.487 -0.990 -1.399 1.00 0.00 C ATOM 367 C PHE A 25 -3.993 -1.940 -0.343 1.00 0.00 C ATOM 368 O PHE A 25 -2.822 -2.325 -0.315 1.00 0.00 O ATOM 369 CB PHE A 25 -4.196 -1.522 -2.801 1.00 0.00 C ATOM 370 CG PHE A 25 -4.508 -0.519 -3.872 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.810 -0.331 -4.296 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.505 0.245 -4.440 1.00 0.00 C ATOM 373 CE1 PHE A 25 -6.110 0.602 -5.268 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.799 1.179 -5.413 1.00 0.00 C ATOM 375 CZ PHE A 25 -5.101 1.355 -5.828 1.00 0.00 C ATOM 0 H PHE A 25 -2.919 0.371 -1.534 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.568 -0.898 -1.294 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.146 -1.805 -2.868 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.781 -2.425 -2.972 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.603 -0.922 -3.861 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.483 0.110 -4.119 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.132 0.741 -5.588 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.008 1.772 -5.849 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.331 2.083 -6.592 1.00 0.00 H new ATOM 385 N ILE A 26 -4.892 -2.283 0.545 1.00 0.00 N ATOM 386 CA ILE A 26 -4.581 -3.191 1.606 1.00 0.00 C ATOM 387 C ILE A 26 -4.936 -4.610 1.184 1.00 0.00 C ATOM 388 O ILE A 26 -6.084 -4.927 0.855 1.00 0.00 O ATOM 389 CB ILE A 26 -5.266 -2.770 2.934 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.556 -3.435 4.117 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.765 -3.051 2.944 1.00 0.00 C ATOM 392 CD1 ILE A 26 -5.098 -4.798 4.495 1.00 0.00 C ATOM 0 H ILE A 26 -5.853 -1.940 0.548 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.509 -3.159 1.802 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.171 -1.688 3.027 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.497 -3.533 3.879 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.628 -2.777 4.983 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.188 -2.736 3.898 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.244 -2.500 2.135 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.936 -4.119 2.807 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.535 -5.191 5.341 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.149 -4.708 4.769 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.000 -5.476 3.647 1.00 0.00 H new ATOM 404 N ASP A 27 -3.919 -5.444 1.127 1.00 0.00 N ATOM 405 CA ASP A 27 -4.083 -6.819 0.706 1.00 0.00 C ATOM 406 C ASP A 27 -4.523 -7.668 1.891 1.00 0.00 C ATOM 407 O ASP A 27 -3.924 -7.616 2.963 1.00 0.00 O ATOM 408 CB ASP A 27 -2.777 -7.338 0.092 1.00 0.00 C ATOM 409 CG ASP A 27 -2.273 -8.608 0.736 1.00 0.00 C ATOM 410 OD1 ASP A 27 -2.801 -9.690 0.422 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.349 -8.530 1.569 1.00 0.00 O ATOM 0 H ASP A 27 -2.961 -5.190 1.370 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.857 -6.881 -0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.930 -7.516 -0.972 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.012 -6.567 0.180 1.00 0.00 H new ATOM 416 N HIS A 28 -5.588 -8.424 1.704 1.00 0.00 N ATOM 417 CA HIS A 28 -6.146 -9.237 2.772 1.00 0.00 C ATOM 418 C HIS A 28 -5.715 -10.694 2.629 1.00 0.00 C ATOM 419 O HIS A 28 -6.239 -11.573 3.310 1.00 0.00 O ATOM 420 CB HIS A 28 -7.675 -9.142 2.771 1.00 0.00 C ATOM 421 CG HIS A 28 -8.199 -7.801 3.190 1.00 0.00 C ATOM 422 ND1 HIS A 28 -8.155 -7.341 4.486 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.801 -6.825 2.470 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.701 -6.143 4.544 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.105 -5.803 3.336 1.00 0.00 N ATOM 0 H HIS A 28 -6.088 -8.493 0.818 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.767 -8.856 3.720 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.043 -9.369 1.770 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.077 -9.904 3.439 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.005 -6.846 1.410 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.801 -5.539 5.434 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.566 -4.928 3.086 1.00 0.00 H new ATOM 434 N ASN A 29 -4.760 -10.947 1.745 1.00 0.00 N ATOM 435 CA ASN A 29 -4.251 -12.287 1.539 1.00 0.00 C ATOM 436 C ASN A 29 -3.034 -12.503 2.419 1.00 0.00 C ATOM 437 O ASN A 29 -2.900 -13.533 3.077 1.00 0.00 O ATOM 438 CB ASN A 29 -3.872 -12.502 0.071 1.00 0.00 C ATOM 439 CG ASN A 29 -4.961 -12.090 -0.901 1.00 0.00 C ATOM 440 OD1 ASN A 29 -5.953 -12.797 -1.081 1.00 0.00 O ATOM 441 ND2 ASN A 29 -4.784 -10.942 -1.536 1.00 0.00 N ATOM 0 H ASN A 29 -4.323 -10.236 1.159 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.029 -13.003 1.803 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.967 -11.936 -0.149 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.636 -13.555 -0.085 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.484 -10.615 -2.202 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.948 -10.385 -1.359 1.00 0.00 H new ATOM 448 N THR A 30 -2.145 -11.517 2.423 1.00 0.00 N ATOM 449 CA THR A 30 -0.932 -11.586 3.221 1.00 0.00 C ATOM 450 C THR A 30 -0.849 -10.421 4.212 1.00 0.00 C ATOM 451 O THR A 30 0.101 -10.317 4.991 1.00 0.00 O ATOM 452 CB THR A 30 0.318 -11.612 2.315 1.00 0.00 C ATOM 453 OG1 THR A 30 0.325 -10.494 1.411 1.00 0.00 O ATOM 454 CG2 THR A 30 0.341 -12.898 1.505 1.00 0.00 C ATOM 0 H THR A 30 -2.244 -10.659 1.880 1.00 0.00 H new ATOM 0 HA THR A 30 -0.966 -12.513 3.794 1.00 0.00 H new ATOM 0 HB THR A 30 1.198 -11.554 2.956 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.328 -9.828 1.710 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.225 -12.911 0.868 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.368 -13.753 2.180 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.554 -12.954 0.885 1.00 0.00 H new ATOM 462 N LYS A 31 -1.861 -9.556 4.165 1.00 0.00 N ATOM 463 CA LYS A 31 -1.990 -8.419 5.077 1.00 0.00 C ATOM 464 C LYS A 31 -0.862 -7.409 4.893 1.00 0.00 C ATOM 465 O LYS A 31 -0.063 -7.176 5.801 1.00 0.00 O ATOM 466 CB LYS A 31 -2.055 -8.885 6.533 1.00 0.00 C ATOM 467 CG LYS A 31 -3.427 -8.703 7.157 1.00 0.00 C ATOM 468 CD LYS A 31 -4.118 -10.034 7.383 1.00 0.00 C ATOM 469 CE LYS A 31 -3.775 -10.609 8.746 1.00 0.00 C ATOM 470 NZ LYS A 31 -4.886 -11.425 9.296 1.00 0.00 N ATOM 0 H LYS A 31 -2.621 -9.625 3.488 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.926 -7.919 4.829 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.776 -9.938 6.584 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.320 -8.332 7.118 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.329 -8.177 8.107 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.042 -8.078 6.509 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.197 -9.904 7.302 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.822 -10.737 6.604 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.878 -11.223 8.666 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.545 -9.797 9.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.613 -11.800 10.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.735 -10.833 9.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.089 -12.215 8.651 1.00 0.00 H new ATOM 484 N THR A 32 -0.801 -6.814 3.714 1.00 0.00 N ATOM 485 CA THR A 32 0.162 -5.759 3.445 1.00 0.00 C ATOM 486 C THR A 32 -0.548 -4.487 2.998 1.00 0.00 C ATOM 487 O THR A 32 -1.563 -4.544 2.304 1.00 0.00 O ATOM 488 CB THR A 32 1.173 -6.173 2.363 1.00 0.00 C ATOM 489 OG1 THR A 32 1.075 -7.582 2.108 1.00 0.00 O ATOM 490 CG2 THR A 32 2.591 -5.828 2.789 1.00 0.00 C ATOM 0 H THR A 32 -1.408 -7.044 2.927 1.00 0.00 H new ATOM 0 HA THR A 32 0.701 -5.576 4.374 1.00 0.00 H new ATOM 0 HB THR A 32 0.939 -5.624 1.451 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.244 -7.770 1.624 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.289 -6.130 2.008 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.671 -4.753 2.951 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.831 -6.353 3.713 1.00 0.00 H new ATOM 498 N THR A 33 -0.010 -3.348 3.395 1.00 0.00 N ATOM 499 CA THR A 33 -0.594 -2.066 3.047 1.00 0.00 C ATOM 500 C THR A 33 0.316 -1.317 2.082 1.00 0.00 C ATOM 501 O THR A 33 1.344 -0.770 2.481 1.00 0.00 O ATOM 502 CB THR A 33 -0.833 -1.208 4.305 1.00 0.00 C ATOM 503 OG1 THR A 33 -0.389 -1.916 5.471 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.303 -0.868 4.457 1.00 0.00 C ATOM 0 H THR A 33 0.836 -3.285 3.962 1.00 0.00 H new ATOM 0 HA THR A 33 -1.554 -2.253 2.567 1.00 0.00 H new ATOM 0 HB THR A 33 -0.267 -0.283 4.196 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.542 -1.365 6.267 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.446 -0.262 5.352 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.640 -0.310 3.583 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.882 -1.787 4.545 1.00 0.00 H new ATOM 512 N THR A 34 -0.055 -1.311 0.812 1.00 0.00 N ATOM 513 CA THR A 34 0.754 -0.678 -0.215 1.00 0.00 C ATOM 514 C THR A 34 -0.054 0.381 -0.958 1.00 0.00 C ATOM 515 O THR A 34 -1.269 0.275 -1.064 1.00 0.00 O ATOM 516 CB THR A 34 1.293 -1.720 -1.224 1.00 0.00 C ATOM 517 OG1 THR A 34 2.106 -1.079 -2.214 1.00 0.00 O ATOM 518 CG2 THR A 34 0.156 -2.464 -1.914 1.00 0.00 C ATOM 0 H THR A 34 -0.914 -1.739 0.468 1.00 0.00 H new ATOM 0 HA THR A 34 1.600 -0.202 0.280 1.00 0.00 H new ATOM 0 HB THR A 34 1.892 -2.439 -0.665 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.688 -1.743 -2.639 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.569 -3.188 -2.616 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.445 -2.984 -1.167 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.470 -1.753 -2.452 1.00 0.00 H new ATOM 526 N TRP A 35 0.619 1.408 -1.458 1.00 0.00 N ATOM 527 CA TRP A 35 -0.044 2.412 -2.285 1.00 0.00 C ATOM 528 C TRP A 35 0.144 2.059 -3.751 1.00 0.00 C ATOM 529 O TRP A 35 -0.366 2.739 -4.643 1.00 0.00 O ATOM 530 CB TRP A 35 0.509 3.821 -2.031 1.00 0.00 C ATOM 531 CG TRP A 35 1.012 4.048 -0.640 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.213 3.657 -0.132 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.333 4.734 0.416 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.323 4.046 1.177 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.181 4.714 1.538 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.909 5.363 0.522 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.821 5.297 2.753 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.264 5.941 1.721 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.403 5.907 2.822 1.00 0.00 C ATOM 0 H TRP A 35 1.615 1.569 -1.309 1.00 0.00 H new ATOM 0 HA TRP A 35 -1.102 2.414 -2.022 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.321 4.011 -2.733 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.274 4.549 -2.244 1.00 0.00 H new ATOM 0 HD1 TRP A 35 2.970 3.118 -0.682 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.123 3.868 1.784 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.581 5.396 -0.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.482 5.268 3.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.223 6.429 1.812 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.710 6.372 3.747 1.00 0.00 H new ATOM 550 N GLU A 36 0.889 0.993 -3.987 1.00 0.00 N ATOM 551 CA GLU A 36 1.210 0.562 -5.334 1.00 0.00 C ATOM 552 C GLU A 36 0.160 -0.404 -5.852 1.00 0.00 C ATOM 553 O GLU A 36 0.139 -1.574 -5.462 1.00 0.00 O ATOM 554 CB GLU A 36 2.577 -0.112 -5.358 1.00 0.00 C ATOM 555 CG GLU A 36 3.719 0.800 -4.955 1.00 0.00 C ATOM 556 CD GLU A 36 4.998 0.457 -5.688 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.924 0.101 -6.883 1.00 0.00 O ATOM 558 OE2 GLU A 36 6.081 0.524 -5.071 1.00 0.00 O ATOM 0 H GLU A 36 1.286 0.405 -3.254 1.00 0.00 H new ATOM 0 HA GLU A 36 1.228 1.442 -5.978 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.559 -0.972 -4.689 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.766 -0.493 -6.362 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.448 1.835 -5.162 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.884 0.723 -3.880 1.00 0.00 H new ATOM 565 N ASP A 37 -0.717 0.097 -6.708 1.00 0.00 N ATOM 566 CA ASP A 37 -1.718 -0.730 -7.370 1.00 0.00 C ATOM 567 C ASP A 37 -1.047 -1.881 -8.122 1.00 0.00 C ATOM 568 O ASP A 37 -0.211 -1.657 -9.000 1.00 0.00 O ATOM 569 CB ASP A 37 -2.549 0.130 -8.330 1.00 0.00 C ATOM 570 CG ASP A 37 -3.338 -0.683 -9.336 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.803 -1.780 -8.985 1.00 0.00 O ATOM 572 OD2 ASP A 37 -3.496 -0.220 -10.487 1.00 0.00 O ATOM 0 H ASP A 37 -0.756 1.084 -6.964 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.380 -1.157 -6.617 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.238 0.746 -7.751 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.885 0.810 -8.864 1.00 0.00 H new ATOM 577 N PRO A 38 -1.388 -3.129 -7.766 1.00 0.00 N ATOM 578 CA PRO A 38 -0.824 -4.323 -8.407 1.00 0.00 C ATOM 579 C PRO A 38 -1.199 -4.439 -9.883 1.00 0.00 C ATOM 580 O PRO A 38 -0.639 -5.260 -10.604 1.00 0.00 O ATOM 581 CB PRO A 38 -1.424 -5.486 -7.611 1.00 0.00 C ATOM 582 CG PRO A 38 -2.636 -4.923 -6.955 1.00 0.00 C ATOM 583 CD PRO A 38 -2.335 -3.475 -6.695 1.00 0.00 C ATOM 0 HA PRO A 38 0.266 -4.300 -8.396 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.681 -6.320 -8.264 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.717 -5.865 -6.873 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.511 -5.030 -7.596 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.855 -5.448 -6.025 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.235 -2.862 -6.741 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.898 -3.326 -5.708 1.00 0.00 H new ATOM 591 N ARG A 39 -2.148 -3.626 -10.334 1.00 0.00 N ATOM 592 CA ARG A 39 -2.544 -3.617 -11.732 1.00 0.00 C ATOM 593 C ARG A 39 -1.698 -2.624 -12.520 1.00 0.00 C ATOM 594 O ARG A 39 -1.845 -2.492 -13.735 1.00 0.00 O ATOM 595 CB ARG A 39 -4.024 -3.262 -11.877 1.00 0.00 C ATOM 596 CG ARG A 39 -4.906 -3.828 -10.778 1.00 0.00 C ATOM 597 CD ARG A 39 -5.614 -5.089 -11.223 1.00 0.00 C ATOM 598 NE ARG A 39 -4.676 -6.151 -11.563 1.00 0.00 N ATOM 599 CZ ARG A 39 -5.030 -7.292 -12.149 1.00 0.00 C ATOM 600 NH1 ARG A 39 -6.312 -7.565 -12.369 1.00 0.00 N ATOM 601 NH2 ARG A 39 -4.100 -8.168 -12.495 1.00 0.00 N ATOM 0 H ARG A 39 -2.657 -2.964 -9.748 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.384 -4.618 -12.132 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.127 -2.177 -11.889 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.382 -3.627 -12.840 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.299 -4.042 -9.898 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.643 -3.082 -10.482 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.277 -5.432 -10.429 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.240 -4.868 -12.088 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.691 -6.012 -11.339 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.031 -6.898 -12.088 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.577 -8.441 -12.819 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.117 -7.967 -12.312 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.367 -9.044 -12.944 1.00 0.00 H new