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 -41:sc= 1.22 USER MOD Set 1.2: A 32 THR OG1 : rot 70:sc= 0.695 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0194 K(o=-0.019,f=-1.5!) USER MOD Single : A 28 HIS : no HD1:sc= 0.479 K(o=0.48,f=-5.1!) USER MOD Single : A 29 ASN : amide:sc= 0.398 X(o=0.4,f=-0.028) USER MOD Single : A 31 LYS NZ :NH3+ -160:sc= 0.13 (180deg=0.0457) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -9.022 -4.722 -8.434 1.00 0.00 N ATOM 110 CA LEU A 9 -8.019 -5.599 -7.857 1.00 0.00 C ATOM 111 C LEU A 9 -8.627 -6.964 -7.540 1.00 0.00 C ATOM 112 O LEU A 9 -9.848 -7.121 -7.561 1.00 0.00 O ATOM 113 CB LEU A 9 -7.441 -4.971 -6.584 1.00 0.00 C ATOM 114 CG LEU A 9 -7.419 -3.442 -6.552 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.365 -2.918 -5.486 1.00 0.00 C ATOM 116 CD2 LEU A 9 -6.010 -2.946 -6.297 1.00 0.00 C ATOM 0 HA LEU A 9 -7.215 -5.735 -8.581 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.019 -5.326 -5.731 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.422 -5.334 -6.452 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.752 -3.069 -7.520 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.336 -1.828 -5.478 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.379 -3.253 -5.703 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.059 -3.296 -4.511 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.006 -1.856 -6.276 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.657 -3.328 -5.339 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.352 -3.296 -7.092 1.00 0.00 H new ATOM 128 N PRO A 10 -7.784 -7.975 -7.263 1.00 0.00 N ATOM 129 CA PRO A 10 -8.249 -9.313 -6.886 1.00 0.00 C ATOM 130 C PRO A 10 -8.963 -9.314 -5.535 1.00 0.00 C ATOM 131 O PRO A 10 -8.691 -8.465 -4.681 1.00 0.00 O ATOM 132 CB PRO A 10 -6.958 -10.143 -6.805 1.00 0.00 C ATOM 133 CG PRO A 10 -5.923 -9.333 -7.506 1.00 0.00 C ATOM 134 CD PRO A 10 -6.319 -7.901 -7.312 1.00 0.00 C ATOM 0 HA PRO A 10 -8.974 -9.704 -7.600 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.675 -10.330 -5.769 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -7.085 -11.115 -7.281 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.932 -9.523 -7.093 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.881 -9.586 -8.565 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.904 -7.487 -6.393 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.973 -7.271 -8.131 1.00 0.00 H new ATOM 142 N PRO A 11 -9.889 -10.268 -5.329 1.00 0.00 N ATOM 143 CA PRO A 11 -10.649 -10.390 -4.082 1.00 0.00 C ATOM 144 C PRO A 11 -9.745 -10.445 -2.856 1.00 0.00 C ATOM 145 O PRO A 11 -8.945 -11.369 -2.695 1.00 0.00 O ATOM 146 CB PRO A 11 -11.416 -11.713 -4.241 1.00 0.00 C ATOM 147 CG PRO A 11 -10.798 -12.397 -5.416 1.00 0.00 C ATOM 148 CD PRO A 11 -10.268 -11.305 -6.297 1.00 0.00 C ATOM 0 HA PRO A 11 -11.298 -9.529 -3.923 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -11.333 -12.325 -3.343 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.478 -11.533 -4.406 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.998 -13.067 -5.101 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.533 -13.004 -5.945 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.415 -11.639 -6.888 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.022 -10.948 -6.999 1.00 0.00 H new ATOM 156 N GLY A 12 -9.866 -9.442 -2.003 1.00 0.00 N ATOM 157 CA GLY A 12 -9.051 -9.385 -0.810 1.00 0.00 C ATOM 158 C GLY A 12 -8.221 -8.123 -0.753 1.00 0.00 C ATOM 159 O GLY A 12 -7.658 -7.787 0.289 1.00 0.00 O ATOM 0 H GLY A 12 -10.516 -8.664 -2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.692 -9.438 0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.393 -10.254 -0.778 1.00 0.00 H new ATOM 163 N TRP A 13 -8.126 -7.434 -1.880 1.00 0.00 N ATOM 164 CA TRP A 13 -7.422 -6.166 -1.934 1.00 0.00 C ATOM 165 C TRP A 13 -8.376 -5.027 -1.610 1.00 0.00 C ATOM 166 O TRP A 13 -9.092 -4.532 -2.478 1.00 0.00 O ATOM 167 CB TRP A 13 -6.792 -5.964 -3.308 1.00 0.00 C ATOM 168 CG TRP A 13 -5.492 -6.684 -3.459 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.308 -7.960 -3.907 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.192 -6.176 -3.146 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.974 -8.274 -3.895 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.267 -7.196 -3.428 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.720 -4.959 -2.651 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.900 -7.035 -3.233 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.362 -4.797 -2.461 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.464 -5.833 -2.749 1.00 0.00 C ATOM 0 H TRP A 13 -8.528 -7.733 -2.768 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.624 -6.175 -1.192 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.485 -6.310 -4.075 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.634 -4.899 -3.478 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.098 -8.625 -4.224 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.572 -9.165 -4.186 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.406 -4.157 -2.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.206 -7.832 -3.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.986 -3.857 -2.085 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.408 -5.679 -2.586 1.00 0.00 H new ATOM 187 N GLU A 14 -8.388 -4.633 -0.352 1.00 0.00 N ATOM 188 CA GLU A 14 -9.300 -3.610 0.121 1.00 0.00 C ATOM 189 C GLU A 14 -8.702 -2.225 -0.081 1.00 0.00 C ATOM 190 O GLU A 14 -7.764 -1.835 0.615 1.00 0.00 O ATOM 191 CB GLU A 14 -9.608 -3.839 1.595 1.00 0.00 C ATOM 192 CG GLU A 14 -11.025 -3.477 1.997 1.00 0.00 C ATOM 193 CD GLU A 14 -11.364 -3.986 3.379 1.00 0.00 C ATOM 194 OE1 GLU A 14 -10.551 -3.777 4.307 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.427 -4.615 3.542 1.00 0.00 O ATOM 0 H GLU A 14 -7.770 -5.010 0.367 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.225 -3.671 -0.453 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.431 -4.888 1.833 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.911 -3.254 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.145 -2.394 1.969 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.726 -3.894 1.274 1.00 0.00 H new ATOM 202 N MET A 15 -9.238 -1.496 -1.046 1.00 0.00 N ATOM 203 CA MET A 15 -8.785 -0.141 -1.315 1.00 0.00 C ATOM 204 C MET A 15 -9.414 0.846 -0.334 1.00 0.00 C ATOM 205 O MET A 15 -10.635 0.930 -0.203 1.00 0.00 O ATOM 206 CB MET A 15 -9.101 0.263 -2.764 1.00 0.00 C ATOM 207 CG MET A 15 -10.581 0.410 -3.076 1.00 0.00 C ATOM 208 SD MET A 15 -11.332 -1.125 -3.650 1.00 0.00 S ATOM 209 CE MET A 15 -12.985 -0.958 -2.980 1.00 0.00 C ATOM 0 H MET A 15 -9.988 -1.820 -1.657 1.00 0.00 H new ATOM 0 HA MET A 15 -7.704 -0.114 -1.181 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.603 1.208 -2.980 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.675 -0.482 -3.435 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.103 0.752 -2.183 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.712 1.180 -3.837 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.577 -1.833 -3.250 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.931 -0.877 -1.894 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.454 -0.063 -3.388 1.00 0.00 H new ATOM 219 N ARG A 16 -8.567 1.567 0.377 1.00 0.00 N ATOM 220 CA ARG A 16 -9.019 2.603 1.285 1.00 0.00 C ATOM 221 C ARG A 16 -8.229 3.876 1.027 1.00 0.00 C ATOM 222 O ARG A 16 -7.012 3.840 0.880 1.00 0.00 O ATOM 223 CB ARG A 16 -8.856 2.155 2.740 1.00 0.00 C ATOM 224 CG ARG A 16 -10.099 1.486 3.315 1.00 0.00 C ATOM 225 CD ARG A 16 -9.767 0.154 3.971 1.00 0.00 C ATOM 226 NE ARG A 16 -9.054 0.332 5.236 1.00 0.00 N ATOM 227 CZ ARG A 16 -8.736 -0.661 6.069 1.00 0.00 C ATOM 228 NH1 ARG A 16 -9.117 -1.911 5.810 1.00 0.00 N ATOM 229 NH2 ARG A 16 -8.056 -0.400 7.180 1.00 0.00 N ATOM 0 H ARG A 16 -7.554 1.452 0.342 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.078 2.795 1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.017 1.462 2.806 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.604 3.021 3.352 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.563 2.147 4.047 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.829 1.329 2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.687 -0.403 4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.158 -0.443 3.292 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.782 1.279 5.499 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.657 -2.116 4.969 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.869 -2.663 6.453 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.778 0.558 7.395 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.812 -1.157 7.818 1.00 0.00 H new ATOM 243 N ILE A 17 -8.918 4.998 0.949 1.00 0.00 N ATOM 244 CA ILE A 17 -8.262 6.259 0.642 1.00 0.00 C ATOM 245 C ILE A 17 -7.792 6.937 1.915 1.00 0.00 C ATOM 246 O ILE A 17 -8.602 7.373 2.732 1.00 0.00 O ATOM 247 CB ILE A 17 -9.179 7.232 -0.128 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.245 6.469 -0.926 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.346 8.127 -1.039 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.702 5.718 -2.124 1.00 0.00 C ATOM 0 H ILE A 17 -9.926 5.065 1.093 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.412 6.016 0.005 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.699 7.863 0.593 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.743 5.762 -0.263 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.003 7.175 -1.266 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.003 8.810 -1.578 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.640 8.701 -0.439 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.799 7.511 -1.753 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.519 5.206 -2.633 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.230 6.421 -2.811 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.966 4.986 -1.792 1.00 0.00 H new ATOM 262 N ALA A 18 -6.484 7.011 2.080 1.00 0.00 N ATOM 263 CA ALA A 18 -5.895 7.659 3.240 1.00 0.00 C ATOM 264 C ALA A 18 -5.911 9.173 3.063 1.00 0.00 C ATOM 265 O ALA A 18 -5.887 9.668 1.935 1.00 0.00 O ATOM 266 CB ALA A 18 -4.472 7.164 3.450 1.00 0.00 C ATOM 0 H ALA A 18 -5.805 6.628 1.422 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.485 7.407 4.121 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.040 7.656 4.322 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.482 6.086 3.610 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.873 7.395 2.569 1.00 0.00 H new ATOM 272 N PRO A 19 -5.945 9.929 4.176 1.00 0.00 N ATOM 273 CA PRO A 19 -5.941 11.402 4.150 1.00 0.00 C ATOM 274 C PRO A 19 -4.654 11.973 3.556 1.00 0.00 C ATOM 275 O PRO A 19 -4.492 13.186 3.446 1.00 0.00 O ATOM 276 CB PRO A 19 -6.062 11.798 5.628 1.00 0.00 C ATOM 277 CG PRO A 19 -6.559 10.578 6.324 1.00 0.00 C ATOM 278 CD PRO A 19 -6.012 9.412 5.552 1.00 0.00 C ATOM 0 HA PRO A 19 -6.745 11.791 3.525 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.100 12.115 6.030 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.752 12.632 5.756 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -6.220 10.554 7.360 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.649 10.556 6.344 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.031 9.110 5.918 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.661 8.540 5.624 1.00 0.00 H new ATOM 286 N ASN A 20 -3.739 11.085 3.192 1.00 0.00 N ATOM 287 CA ASN A 20 -2.500 11.474 2.532 1.00 0.00 C ATOM 288 C ASN A 20 -2.787 11.832 1.083 1.00 0.00 C ATOM 289 O ASN A 20 -2.034 12.568 0.446 1.00 0.00 O ATOM 290 CB ASN A 20 -1.476 10.334 2.589 1.00 0.00 C ATOM 291 CG ASN A 20 -0.897 10.130 3.974 1.00 0.00 C ATOM 292 OD1 ASN A 20 -1.546 10.417 4.977 1.00 0.00 O ATOM 293 ND2 ASN A 20 0.321 9.618 4.041 1.00 0.00 N ATOM 0 H ASN A 20 -3.833 10.081 3.345 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.085 12.339 3.049 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.950 9.410 2.259 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.667 10.544 1.890 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.754 9.448 4.949 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.827 9.393 3.185 1.00 0.00 H new ATOM 300 N GLY A 21 -3.882 11.293 0.564 1.00 0.00 N ATOM 301 CA GLY A 21 -4.278 11.578 -0.795 1.00 0.00 C ATOM 302 C GLY A 21 -4.112 10.370 -1.677 1.00 0.00 C ATOM 303 O GLY A 21 -4.471 10.387 -2.852 1.00 0.00 O ATOM 0 H GLY A 21 -4.505 10.660 1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.318 11.904 -0.812 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.680 12.401 -1.185 1.00 0.00 H new ATOM 307 N ARG A 22 -3.569 9.313 -1.095 1.00 0.00 N ATOM 308 CA ARG A 22 -3.308 8.093 -1.831 1.00 0.00 C ATOM 309 C ARG A 22 -4.267 6.993 -1.415 1.00 0.00 C ATOM 310 O ARG A 22 -4.384 6.675 -0.225 1.00 0.00 O ATOM 311 CB ARG A 22 -1.868 7.602 -1.631 1.00 0.00 C ATOM 312 CG ARG A 22 -1.056 8.346 -0.580 1.00 0.00 C ATOM 313 CD ARG A 22 0.335 8.679 -1.101 1.00 0.00 C ATOM 314 NE ARG A 22 0.493 10.103 -1.380 1.00 0.00 N ATOM 315 CZ ARG A 22 0.496 10.630 -2.605 1.00 0.00 C ATOM 316 NH1 ARG A 22 0.287 9.865 -3.674 1.00 0.00 N ATOM 317 NH2 ARG A 22 0.700 11.930 -2.754 1.00 0.00 N ATOM 0 H ARG A 22 -3.301 9.278 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.454 8.327 -2.886 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.898 6.547 -1.360 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.344 7.672 -2.584 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.572 9.264 -0.299 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.975 7.737 0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.080 8.369 -0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.527 8.109 -2.010 1.00 0.00 H new ATOM 0 HE ARG A 22 0.608 10.735 -0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.122 8.865 -3.561 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.292 10.279 -4.606 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.853 12.519 -1.936 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.704 12.342 -3.687 1.00 0.00 H new ATOM 331 N PRO A 23 -5.005 6.432 -2.381 1.00 0.00 N ATOM 332 CA PRO A 23 -5.732 5.188 -2.177 1.00 0.00 C ATOM 333 C PRO A 23 -4.771 4.051 -1.895 1.00 0.00 C ATOM 334 O PRO A 23 -3.974 3.674 -2.751 1.00 0.00 O ATOM 335 CB PRO A 23 -6.451 4.948 -3.505 1.00 0.00 C ATOM 336 CG PRO A 23 -6.468 6.276 -4.180 1.00 0.00 C ATOM 337 CD PRO A 23 -5.226 6.986 -3.725 1.00 0.00 C ATOM 0 HA PRO A 23 -6.416 5.242 -1.330 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.928 4.205 -4.108 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.462 4.574 -3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.478 6.163 -5.264 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.361 6.840 -3.910 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.383 6.789 -4.387 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.365 8.067 -3.699 1.00 0.00 H new ATOM 345 N PHE A 24 -4.841 3.512 -0.701 1.00 0.00 N ATOM 346 CA PHE A 24 -3.946 2.443 -0.322 1.00 0.00 C ATOM 347 C PHE A 24 -4.699 1.131 -0.301 1.00 0.00 C ATOM 348 O PHE A 24 -5.830 1.047 0.185 1.00 0.00 O ATOM 349 CB PHE A 24 -3.241 2.729 1.020 1.00 0.00 C ATOM 350 CG PHE A 24 -4.044 2.443 2.263 1.00 0.00 C ATOM 351 CD1 PHE A 24 -4.071 1.172 2.826 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.752 3.457 2.885 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.788 0.924 3.978 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.473 3.214 4.035 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.493 1.945 4.583 1.00 0.00 C ATOM 0 H PHE A 24 -5.504 3.793 0.021 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.154 2.373 -1.068 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.325 2.139 1.059 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.945 3.778 1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.524 0.369 2.355 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.739 4.451 2.464 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.798 -0.068 4.406 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -6.022 4.015 4.508 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.059 1.753 5.483 1.00 0.00 H new ATOM 365 N PHE A 25 -4.083 0.124 -0.869 1.00 0.00 N ATOM 366 CA PHE A 25 -4.714 -1.165 -1.010 1.00 0.00 C ATOM 367 C PHE A 25 -4.163 -2.122 0.008 1.00 0.00 C ATOM 368 O PHE A 25 -2.976 -2.462 -0.002 1.00 0.00 O ATOM 369 CB PHE A 25 -4.520 -1.699 -2.427 1.00 0.00 C ATOM 370 CG PHE A 25 -4.783 -0.665 -3.483 1.00 0.00 C ATOM 371 CD1 PHE A 25 -6.076 -0.387 -3.887 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.741 0.037 -4.064 1.00 0.00 C ATOM 373 CE1 PHE A 25 -6.328 0.571 -4.849 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.986 0.999 -5.025 1.00 0.00 C ATOM 375 CZ PHE A 25 -5.283 1.263 -5.419 1.00 0.00 C ATOM 0 H PHE A 25 -3.136 0.174 -1.245 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.784 -1.058 -0.835 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.500 -2.069 -2.534 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.185 -2.548 -2.584 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.900 -0.927 -3.444 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.725 -0.170 -3.763 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.343 0.777 -5.154 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.165 1.543 -5.467 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.477 2.011 -6.173 1.00 0.00 H new ATOM 385 N ILE A 26 -5.026 -2.528 0.907 1.00 0.00 N ATOM 386 CA ILE A 26 -4.645 -3.444 1.937 1.00 0.00 C ATOM 387 C ILE A 26 -5.075 -4.861 1.565 1.00 0.00 C ATOM 388 O ILE A 26 -6.263 -5.182 1.463 1.00 0.00 O ATOM 389 CB ILE A 26 -5.178 -2.998 3.325 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.444 -3.763 4.426 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.693 -3.131 3.445 1.00 0.00 C ATOM 392 CD1 ILE A 26 -5.165 -4.996 4.929 1.00 0.00 C ATOM 0 H ILE A 26 -6.002 -2.232 0.940 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.558 -3.444 2.022 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.972 -1.934 3.441 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.464 -4.059 4.052 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.275 -3.090 5.266 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.009 -2.805 4.436 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.174 -2.511 2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.980 -4.172 3.297 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.570 -5.473 5.708 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.134 -4.710 5.337 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.311 -5.694 4.105 1.00 0.00 H new ATOM 404 N ASP A 27 -4.082 -5.686 1.303 1.00 0.00 N ATOM 405 CA ASP A 27 -4.303 -7.060 0.906 1.00 0.00 C ATOM 406 C ASP A 27 -4.562 -7.911 2.139 1.00 0.00 C ATOM 407 O ASP A 27 -3.728 -7.980 3.043 1.00 0.00 O ATOM 408 CB ASP A 27 -3.089 -7.579 0.131 1.00 0.00 C ATOM 409 CG ASP A 27 -2.815 -9.044 0.372 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.627 -9.887 -0.053 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.784 -9.356 0.991 1.00 0.00 O ATOM 0 H ASP A 27 -3.098 -5.422 1.360 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.175 -7.117 0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.249 -7.416 -0.935 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.210 -7.000 0.414 1.00 0.00 H new ATOM 416 N HIS A 28 -5.724 -8.540 2.183 1.00 0.00 N ATOM 417 CA HIS A 28 -6.118 -9.331 3.342 1.00 0.00 C ATOM 418 C HIS A 28 -5.703 -10.791 3.180 1.00 0.00 C ATOM 419 O HIS A 28 -5.865 -11.601 4.097 1.00 0.00 O ATOM 420 CB HIS A 28 -7.632 -9.242 3.558 1.00 0.00 C ATOM 421 CG HIS A 28 -8.094 -7.916 4.085 1.00 0.00 C ATOM 422 ND1 HIS A 28 -7.911 -7.513 5.391 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.751 -6.900 3.474 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.437 -6.316 5.560 1.00 0.00 C ATOM 425 NE2 HIS A 28 -8.952 -5.920 4.413 1.00 0.00 N ATOM 0 H HIS A 28 -6.413 -8.520 1.431 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.606 -8.923 4.214 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.136 -9.442 2.613 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.937 -10.024 4.253 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.059 -6.868 2.439 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.445 -5.755 6.483 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.423 -5.030 4.250 1.00 0.00 H new ATOM 434 N ASN A 29 -5.152 -11.127 2.021 1.00 0.00 N ATOM 435 CA ASN A 29 -4.766 -12.495 1.735 1.00 0.00 C ATOM 436 C ASN A 29 -3.385 -12.788 2.303 1.00 0.00 C ATOM 437 O ASN A 29 -3.219 -13.711 3.100 1.00 0.00 O ATOM 438 CB ASN A 29 -4.780 -12.754 0.228 1.00 0.00 C ATOM 439 CG ASN A 29 -6.026 -12.209 -0.449 1.00 0.00 C ATOM 440 OD1 ASN A 29 -7.096 -12.817 -0.400 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.896 -11.051 -1.078 1.00 0.00 N ATOM 0 H ASN A 29 -4.964 -10.468 1.266 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.488 -13.160 2.209 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.898 -12.299 -0.223 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.713 -13.827 0.047 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.700 -10.631 -1.545 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.992 -10.579 -1.096 1.00 0.00 H new ATOM 448 N THR A 30 -2.398 -11.993 1.910 1.00 0.00 N ATOM 449 CA THR A 30 -1.036 -12.203 2.382 1.00 0.00 C ATOM 450 C THR A 30 -0.626 -11.118 3.377 1.00 0.00 C ATOM 451 O THR A 30 0.502 -11.113 3.876 1.00 0.00 O ATOM 452 CB THR A 30 -0.033 -12.271 1.207 1.00 0.00 C ATOM 453 OG1 THR A 30 0.097 -10.997 0.561 1.00 0.00 O ATOM 454 CG2 THR A 30 -0.490 -13.299 0.186 1.00 0.00 C ATOM 0 H THR A 30 -2.513 -11.205 1.273 1.00 0.00 H new ATOM 0 HA THR A 30 -1.015 -13.164 2.895 1.00 0.00 H new ATOM 0 HB THR A 30 0.935 -12.559 1.616 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.786 -10.578 0.483 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.224 -13.338 -0.636 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.552 -14.279 0.659 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.471 -13.019 -0.198 1.00 0.00 H new ATOM 462 N LYS A 31 -1.562 -10.207 3.649 1.00 0.00 N ATOM 463 CA LYS A 31 -1.402 -9.167 4.670 1.00 0.00 C ATOM 464 C LYS A 31 -0.363 -8.126 4.259 1.00 0.00 C ATOM 465 O LYS A 31 0.726 -8.055 4.830 1.00 0.00 O ATOM 466 CB LYS A 31 -1.039 -9.782 6.027 1.00 0.00 C ATOM 467 CG LYS A 31 -2.250 -10.212 6.843 1.00 0.00 C ATOM 468 CD LYS A 31 -2.642 -11.651 6.544 1.00 0.00 C ATOM 469 CE LYS A 31 -3.666 -12.170 7.537 1.00 0.00 C ATOM 470 NZ LYS A 31 -4.782 -12.880 6.859 1.00 0.00 N ATOM 0 H LYS A 31 -2.459 -10.169 3.164 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.361 -8.658 4.766 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.395 -10.646 5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.462 -9.058 6.602 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.030 -10.107 7.905 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.090 -9.552 6.625 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.048 -11.716 5.535 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.755 -12.283 6.572 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.180 -12.845 8.241 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.064 -11.338 8.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.605 -12.920 7.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.040 -12.371 5.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.483 -13.846 6.618 1.00 0.00 H new ATOM 484 N THR A 32 -0.705 -7.323 3.260 1.00 0.00 N ATOM 485 CA THR A 32 0.166 -6.243 2.817 1.00 0.00 C ATOM 486 C THR A 32 -0.601 -4.925 2.706 1.00 0.00 C ATOM 487 O THR A 32 -1.793 -4.916 2.418 1.00 0.00 O ATOM 488 CB THR A 32 0.805 -6.559 1.453 1.00 0.00 C ATOM 489 OG1 THR A 32 0.715 -7.964 1.174 1.00 0.00 O ATOM 490 CG2 THR A 32 2.260 -6.122 1.420 1.00 0.00 C ATOM 0 H THR A 32 -1.580 -7.399 2.741 1.00 0.00 H new ATOM 0 HA THR A 32 0.951 -6.146 3.567 1.00 0.00 H new ATOM 0 HB THR A 32 0.259 -6.005 0.689 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.220 -8.205 1.006 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.688 -6.357 0.446 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.321 -5.048 1.594 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.816 -6.648 2.197 1.00 0.00 H new ATOM 498 N THR A 33 0.090 -3.817 2.931 1.00 0.00 N ATOM 499 CA THR A 33 -0.504 -2.497 2.768 1.00 0.00 C ATOM 500 C THR A 33 0.354 -1.654 1.829 1.00 0.00 C ATOM 501 O THR A 33 1.445 -1.221 2.200 1.00 0.00 O ATOM 502 CB THR A 33 -0.639 -1.760 4.119 1.00 0.00 C ATOM 503 OG1 THR A 33 -0.147 -2.584 5.189 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.085 -1.385 4.387 1.00 0.00 C ATOM 0 H THR A 33 1.066 -3.806 3.228 1.00 0.00 H new ATOM 0 HA THR A 33 -1.501 -2.636 2.349 1.00 0.00 H new ATOM 0 HB THR A 33 -0.045 -0.848 4.066 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.237 -2.105 6.039 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.155 -0.867 5.344 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.444 -0.731 3.593 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.695 -2.288 4.417 1.00 0.00 H new ATOM 512 N THR A 34 -0.120 -1.441 0.611 1.00 0.00 N ATOM 513 CA THR A 34 0.651 -0.704 -0.374 1.00 0.00 C ATOM 514 C THR A 34 -0.125 0.504 -0.897 1.00 0.00 C ATOM 515 O THR A 34 -1.354 0.482 -0.979 1.00 0.00 O ATOM 516 CB THR A 34 1.078 -1.623 -1.543 1.00 0.00 C ATOM 517 OG1 THR A 34 2.209 -1.064 -2.222 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.060 -1.844 -2.531 1.00 0.00 C ATOM 0 H THR A 34 -1.030 -1.766 0.284 1.00 0.00 H new ATOM 0 HA THR A 34 1.550 -0.337 0.121 1.00 0.00 H new ATOM 0 HB THR A 34 1.348 -2.591 -1.120 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.473 -1.654 -2.959 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.279 -2.494 -3.337 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.901 -2.310 -2.018 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.373 -0.886 -2.945 1.00 0.00 H new ATOM 526 N TRP A 35 0.602 1.563 -1.224 1.00 0.00 N ATOM 527 CA TRP A 35 -0.002 2.775 -1.764 1.00 0.00 C ATOM 528 C TRP A 35 0.017 2.746 -3.281 1.00 0.00 C ATOM 529 O TRP A 35 -0.659 3.529 -3.945 1.00 0.00 O ATOM 530 CB TRP A 35 0.761 4.008 -1.295 1.00 0.00 C ATOM 531 CG TRP A 35 1.062 4.025 0.168 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.158 3.499 0.782 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.263 4.611 1.198 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.094 3.720 2.134 1.00 0.00 N ATOM 535 CE2 TRP A 35 0.936 4.404 2.417 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.957 5.288 1.207 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.428 4.861 3.631 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.457 5.737 2.406 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.771 5.524 3.603 1.00 0.00 C ATOM 0 H TRP A 35 1.616 1.608 -1.124 1.00 0.00 H new ATOM 0 HA TRP A 35 -1.031 2.821 -1.407 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.698 4.073 -1.848 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.181 4.897 -1.545 1.00 0.00 H new ATOM 0 HD1 TRP A 35 2.961 2.983 0.277 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.791 3.425 2.817 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.499 5.456 0.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 0.958 4.699 4.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.399 6.265 2.422 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.194 5.890 4.527 1.00 0.00 H new ATOM 550 N GLU A 36 0.827 1.859 -3.819 1.00 0.00 N ATOM 551 CA GLU A 36 0.999 1.760 -5.255 1.00 0.00 C ATOM 552 C GLU A 36 0.194 0.589 -5.802 1.00 0.00 C ATOM 553 O GLU A 36 0.471 -0.567 -5.478 1.00 0.00 O ATOM 554 CB GLU A 36 2.476 1.599 -5.611 1.00 0.00 C ATOM 555 CG GLU A 36 3.427 1.802 -4.437 1.00 0.00 C ATOM 556 CD GLU A 36 4.478 0.718 -4.357 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.597 -0.074 -5.318 1.00 0.00 O ATOM 558 OE2 GLU A 36 5.190 0.654 -3.335 1.00 0.00 O ATOM 0 H GLU A 36 1.380 1.192 -3.281 1.00 0.00 H new ATOM 0 HA GLU A 36 0.634 2.681 -5.710 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.632 0.602 -6.023 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.729 2.311 -6.396 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.915 2.772 -4.531 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.856 1.821 -3.509 1.00 0.00 H new ATOM 565 N ASP A 37 -0.789 0.905 -6.635 1.00 0.00 N ATOM 566 CA ASP A 37 -1.706 -0.092 -7.182 1.00 0.00 C ATOM 567 C ASP A 37 -0.960 -1.246 -7.855 1.00 0.00 C ATOM 568 O ASP A 37 -0.098 -1.033 -8.707 1.00 0.00 O ATOM 569 CB ASP A 37 -2.660 0.571 -8.174 1.00 0.00 C ATOM 570 CG ASP A 37 -3.342 -0.435 -9.069 1.00 0.00 C ATOM 571 OD1 ASP A 37 -4.009 -1.343 -8.540 1.00 0.00 O ATOM 572 OD2 ASP A 37 -3.192 -0.335 -10.303 1.00 0.00 O ATOM 0 H ASP A 37 -0.975 1.857 -6.951 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.275 -0.512 -6.353 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.414 1.138 -7.627 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.107 1.283 -8.786 1.00 0.00 H new ATOM 577 N PRO A 38 -1.278 -2.487 -7.451 1.00 0.00 N ATOM 578 CA PRO A 38 -0.639 -3.692 -7.984 1.00 0.00 C ATOM 579 C PRO A 38 -0.758 -3.845 -9.502 1.00 0.00 C ATOM 580 O PRO A 38 0.148 -4.381 -10.131 1.00 0.00 O ATOM 581 CB PRO A 38 -1.365 -4.847 -7.278 1.00 0.00 C ATOM 582 CG PRO A 38 -2.586 -4.248 -6.667 1.00 0.00 C ATOM 583 CD PRO A 38 -2.267 -2.806 -6.410 1.00 0.00 C ATOM 0 HA PRO A 38 0.435 -3.660 -7.801 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.628 -5.634 -7.985 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.730 -5.301 -6.517 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.442 -4.343 -7.336 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.847 -4.759 -5.740 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.154 -2.177 -6.491 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.861 -2.656 -5.410 1.00 0.00 H new ATOM 591 N ARG A 39 -1.857 -3.385 -10.101 1.00 0.00 N ATOM 592 CA ARG A 39 -2.052 -3.580 -11.539 1.00 0.00 C ATOM 593 C ARG A 39 -1.246 -2.566 -12.348 1.00 0.00 C ATOM 594 O ARG A 39 -1.031 -2.747 -13.548 1.00 0.00 O ATOM 595 CB ARG A 39 -3.536 -3.527 -11.948 1.00 0.00 C ATOM 596 CG ARG A 39 -4.492 -3.063 -10.860 1.00 0.00 C ATOM 597 CD ARG A 39 -4.673 -4.109 -9.772 1.00 0.00 C ATOM 598 NE ARG A 39 -5.384 -5.277 -10.257 1.00 0.00 N ATOM 599 CZ ARG A 39 -4.833 -6.477 -10.420 1.00 0.00 C ATOM 600 NH1 ARG A 39 -3.545 -6.658 -10.160 1.00 0.00 N ATOM 601 NH2 ARG A 39 -5.572 -7.492 -10.837 1.00 0.00 N ATOM 0 H ARG A 39 -2.610 -2.886 -9.627 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.687 -4.582 -11.764 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.636 -2.861 -12.805 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.841 -4.520 -12.278 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.116 -2.141 -10.417 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.460 -2.831 -11.304 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.697 -4.410 -9.392 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.220 -3.672 -8.936 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.372 -5.171 -10.488 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.976 -5.877 -9.835 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.124 -7.579 -10.285 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.563 -7.354 -11.033 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.150 -8.412 -10.962 1.00 0.00 H new