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 -97:sc= 2.19 USER MOD Set 1.2: A 32 THR OG1 : rot 85:sc= 1.14 USER MOD Single : A 15 MET CE :methyl -133:sc= -0.0133 (180deg=-0.559) USER MOD Single : A 20 ASN : amide:sc= -0.49 K(o=-0.49,f=-4.3!) USER MOD Single : A 28 HIS : no HD1:sc= 0.9 K(o=0.9,f=-4.9!) USER MOD Single : A 29 ASN : amide:sc= 0.0716 X(o=0.072,f=-0.38) 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 -115:sc= 0.099 USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -9.693 -5.113 -8.561 1.00 0.00 N ATOM 110 CA LEU A 9 -8.615 -5.964 -8.086 1.00 0.00 C ATOM 111 C LEU A 9 -9.185 -7.297 -7.624 1.00 0.00 C ATOM 112 O LEU A 9 -10.404 -7.444 -7.528 1.00 0.00 O ATOM 113 CB LEU A 9 -7.865 -5.296 -6.927 1.00 0.00 C ATOM 114 CG LEU A 9 -7.819 -3.769 -6.966 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.400 -3.172 -5.693 1.00 0.00 C ATOM 116 CD2 LEU A 9 -6.391 -3.307 -7.159 1.00 0.00 C ATOM 0 HA LEU A 9 -7.914 -6.126 -8.905 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.330 -5.604 -5.991 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.842 -5.673 -6.914 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.425 -3.425 -7.804 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.355 -2.084 -5.748 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.438 -3.487 -5.584 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.824 -3.516 -4.834 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.362 -2.218 -7.186 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.778 -3.666 -6.333 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.004 -3.704 -8.097 1.00 0.00 H new ATOM 128 N PRO A 10 -8.329 -8.295 -7.352 1.00 0.00 N ATOM 129 CA PRO A 10 -8.773 -9.558 -6.759 1.00 0.00 C ATOM 130 C PRO A 10 -9.533 -9.319 -5.450 1.00 0.00 C ATOM 131 O PRO A 10 -9.255 -8.347 -4.746 1.00 0.00 O ATOM 132 CB PRO A 10 -7.465 -10.312 -6.504 1.00 0.00 C ATOM 133 CG PRO A 10 -6.498 -9.731 -7.476 1.00 0.00 C ATOM 134 CD PRO A 10 -6.874 -8.285 -7.604 1.00 0.00 C ATOM 0 HA PRO A 10 -9.463 -10.106 -7.401 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.124 -10.177 -5.478 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -7.589 -11.384 -6.661 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.473 -9.840 -7.122 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.558 -10.238 -8.439 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.344 -7.665 -6.881 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.639 -7.893 -8.594 1.00 0.00 H new ATOM 142 N PRO A 11 -10.483 -10.208 -5.104 1.00 0.00 N ATOM 143 CA PRO A 11 -11.379 -10.026 -3.948 1.00 0.00 C ATOM 144 C PRO A 11 -10.645 -9.709 -2.646 1.00 0.00 C ATOM 145 O PRO A 11 -11.190 -9.047 -1.762 1.00 0.00 O ATOM 146 CB PRO A 11 -12.085 -11.376 -3.834 1.00 0.00 C ATOM 147 CG PRO A 11 -12.055 -11.937 -5.212 1.00 0.00 C ATOM 148 CD PRO A 11 -10.763 -11.468 -5.820 1.00 0.00 C ATOM 0 HA PRO A 11 -12.045 -9.176 -4.099 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -11.574 -12.031 -3.129 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.108 -11.259 -3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.104 -13.026 -5.192 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.909 -11.590 -5.794 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.965 -12.196 -5.678 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.860 -11.307 -6.894 1.00 0.00 H new ATOM 156 N GLY A 12 -9.406 -10.177 -2.537 1.00 0.00 N ATOM 157 CA GLY A 12 -8.635 -9.978 -1.324 1.00 0.00 C ATOM 158 C GLY A 12 -8.056 -8.578 -1.205 1.00 0.00 C ATOM 159 O GLY A 12 -7.601 -8.181 -0.133 1.00 0.00 O ATOM 0 H GLY A 12 -8.920 -10.693 -3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.271 -10.176 -0.461 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.822 -10.704 -1.295 1.00 0.00 H new ATOM 163 N TRP A 13 -8.078 -7.826 -2.295 1.00 0.00 N ATOM 164 CA TRP A 13 -7.500 -6.488 -2.306 1.00 0.00 C ATOM 165 C TRP A 13 -8.551 -5.438 -1.978 1.00 0.00 C ATOM 166 O TRP A 13 -9.569 -5.321 -2.661 1.00 0.00 O ATOM 167 CB TRP A 13 -6.866 -6.191 -3.661 1.00 0.00 C ATOM 168 CG TRP A 13 -5.565 -6.900 -3.857 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.389 -8.148 -4.374 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.259 -6.413 -3.524 1.00 0.00 C ATOM 171 NE1 TRP A 13 -4.055 -8.461 -4.407 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.339 -7.416 -3.886 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.776 -5.224 -2.969 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.968 -7.269 -3.703 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.412 -5.083 -2.784 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.523 -6.098 -3.153 1.00 0.00 C ATOM 0 H TRP A 13 -8.489 -8.117 -3.182 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.726 -6.450 -1.539 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.557 -6.482 -4.452 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.708 -5.117 -3.756 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.185 -8.797 -4.709 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.659 -9.331 -4.762 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.454 -4.431 -2.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.279 -8.052 -3.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.027 -4.173 -2.347 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.464 -5.954 -3.001 1.00 0.00 H new ATOM 187 N GLU A 14 -8.298 -4.684 -0.923 1.00 0.00 N ATOM 188 CA GLU A 14 -9.222 -3.658 -0.474 1.00 0.00 C ATOM 189 C GLU A 14 -8.564 -2.285 -0.536 1.00 0.00 C ATOM 190 O GLU A 14 -7.704 -1.960 0.282 1.00 0.00 O ATOM 191 CB GLU A 14 -9.678 -3.967 0.951 1.00 0.00 C ATOM 192 CG GLU A 14 -11.152 -3.713 1.197 1.00 0.00 C ATOM 193 CD GLU A 14 -11.656 -4.455 2.416 1.00 0.00 C ATOM 194 OE1 GLU A 14 -11.018 -4.352 3.482 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.676 -5.165 2.309 1.00 0.00 O ATOM 0 H GLU A 14 -7.453 -4.764 -0.357 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.091 -3.649 -1.132 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.458 -5.011 1.173 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.095 -3.363 1.647 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.319 -2.644 1.328 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.725 -4.021 0.322 1.00 0.00 H new ATOM 202 N MET A 15 -8.951 -1.488 -1.521 1.00 0.00 N ATOM 203 CA MET A 15 -8.412 -0.143 -1.650 1.00 0.00 C ATOM 204 C MET A 15 -9.163 0.828 -0.747 1.00 0.00 C ATOM 205 O MET A 15 -10.393 0.885 -0.753 1.00 0.00 O ATOM 206 CB MET A 15 -8.461 0.348 -3.102 1.00 0.00 C ATOM 207 CG MET A 15 -9.851 0.338 -3.713 1.00 0.00 C ATOM 208 SD MET A 15 -10.167 1.779 -4.753 1.00 0.00 S ATOM 209 CE MET A 15 -9.589 1.193 -6.342 1.00 0.00 C ATOM 0 H MET A 15 -9.630 -1.746 -2.237 1.00 0.00 H new ATOM 0 HA MET A 15 -7.368 -0.181 -1.340 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.064 1.362 -3.145 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.805 -0.277 -3.708 1.00 0.00 H new ATOM 0 HG2 MET A 15 -9.976 -0.568 -4.307 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.593 0.301 -2.916 1.00 0.00 H new ATOM 0 HE1 MET A 15 -8.954 1.951 -6.800 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.018 0.275 -6.205 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.443 0.996 -6.990 1.00 0.00 H new ATOM 219 N ARG A 16 -8.407 1.571 0.038 1.00 0.00 N ATOM 220 CA ARG A 16 -8.961 2.600 0.900 1.00 0.00 C ATOM 221 C ARG A 16 -8.201 3.893 0.662 1.00 0.00 C ATOM 222 O ARG A 16 -7.038 3.859 0.273 1.00 0.00 O ATOM 223 CB ARG A 16 -8.849 2.190 2.371 1.00 0.00 C ATOM 224 CG ARG A 16 -10.077 1.479 2.912 1.00 0.00 C ATOM 225 CD ARG A 16 -9.927 -0.033 2.842 1.00 0.00 C ATOM 226 NE ARG A 16 -8.821 -0.517 3.674 1.00 0.00 N ATOM 227 CZ ARG A 16 -8.982 -1.109 4.860 1.00 0.00 C ATOM 228 NH1 ARG A 16 -10.198 -1.280 5.363 1.00 0.00 N ATOM 229 NH2 ARG A 16 -7.921 -1.521 5.543 1.00 0.00 N ATOM 0 H ARG A 16 -7.393 1.479 0.097 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.017 2.738 0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.983 1.539 2.491 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.664 3.080 2.972 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.246 1.781 3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.955 1.785 2.343 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.856 -0.504 3.164 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.760 -0.333 1.807 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.870 -0.394 3.325 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.015 -0.959 4.843 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.316 -1.733 6.269 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.985 -1.385 5.162 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.042 -1.973 6.449 1.00 0.00 H new ATOM 243 N ILE A 17 -8.838 5.028 0.880 1.00 0.00 N ATOM 244 CA ILE A 17 -8.174 6.303 0.667 1.00 0.00 C ATOM 245 C ILE A 17 -7.734 6.897 1.994 1.00 0.00 C ATOM 246 O ILE A 17 -8.559 7.282 2.823 1.00 0.00 O ATOM 247 CB ILE A 17 -9.062 7.321 -0.079 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.072 6.612 -0.998 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.189 8.281 -0.875 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.456 6.004 -2.240 1.00 0.00 C ATOM 0 H ILE A 17 -9.804 5.095 1.201 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.306 6.100 0.040 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.632 7.888 0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.573 5.827 -0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.838 7.327 -1.298 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.821 8.998 -1.400 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.522 8.814 -0.197 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.598 7.720 -1.599 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.234 5.524 -2.834 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.980 6.787 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.710 5.263 -1.951 1.00 0.00 H new ATOM 262 N ALA A 18 -6.426 6.946 2.194 1.00 0.00 N ATOM 263 CA ALA A 18 -5.859 7.481 3.420 1.00 0.00 C ATOM 264 C ALA A 18 -5.908 9.005 3.416 1.00 0.00 C ATOM 265 O ALA A 18 -5.935 9.625 2.348 1.00 0.00 O ATOM 266 CB ALA A 18 -4.428 6.992 3.587 1.00 0.00 C ATOM 0 H ALA A 18 -5.735 6.620 1.519 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.452 7.126 4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.010 7.398 4.508 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.419 5.903 3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.829 7.325 2.740 1.00 0.00 H new ATOM 272 N PRO A 19 -5.902 9.630 4.610 1.00 0.00 N ATOM 273 CA PRO A 19 -5.898 11.097 4.758 1.00 0.00 C ATOM 274 C PRO A 19 -4.667 11.740 4.122 1.00 0.00 C ATOM 275 O PRO A 19 -4.557 12.963 4.035 1.00 0.00 O ATOM 276 CB PRO A 19 -5.879 11.311 6.275 1.00 0.00 C ATOM 277 CG PRO A 19 -6.376 10.034 6.853 1.00 0.00 C ATOM 278 CD PRO A 19 -5.919 8.954 5.917 1.00 0.00 C ATOM 0 HA PRO A 19 -6.754 11.553 4.261 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.873 11.539 6.628 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.515 12.148 6.563 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.977 9.877 7.855 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.462 10.041 6.940 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.933 8.576 6.188 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.599 8.102 5.921 1.00 0.00 H new ATOM 286 N ASN A 20 -3.739 10.894 3.693 1.00 0.00 N ATOM 287 CA ASN A 20 -2.549 11.339 2.982 1.00 0.00 C ATOM 288 C ASN A 20 -2.937 11.828 1.592 1.00 0.00 C ATOM 289 O ASN A 20 -2.204 12.586 0.956 1.00 0.00 O ATOM 290 CB ASN A 20 -1.527 10.199 2.847 1.00 0.00 C ATOM 291 CG ASN A 20 -1.167 9.528 4.162 1.00 0.00 C ATOM 292 OD1 ASN A 20 -1.948 9.512 5.113 1.00 0.00 O ATOM 293 ND2 ASN A 20 0.020 8.946 4.219 1.00 0.00 N ATOM 0 H ASN A 20 -3.790 9.884 3.828 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.095 12.149 3.553 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.925 9.447 2.165 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.618 10.593 2.392 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.312 8.465 5.070 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.643 8.978 3.412 1.00 0.00 H new ATOM 300 N GLY A 21 -4.094 11.370 1.129 1.00 0.00 N ATOM 301 CA GLY A 21 -4.577 11.727 -0.187 1.00 0.00 C ATOM 302 C GLY A 21 -4.256 10.646 -1.188 1.00 0.00 C ATOM 303 O GLY A 21 -4.585 10.746 -2.369 1.00 0.00 O ATOM 0 H GLY A 21 -4.712 10.749 1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.654 11.888 -0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.124 12.667 -0.503 1.00 0.00 H new ATOM 307 N ARG A 22 -3.609 9.602 -0.697 1.00 0.00 N ATOM 308 CA ARG A 22 -3.174 8.502 -1.536 1.00 0.00 C ATOM 309 C ARG A 22 -4.023 7.265 -1.284 1.00 0.00 C ATOM 310 O ARG A 22 -4.110 6.788 -0.151 1.00 0.00 O ATOM 311 CB ARG A 22 -1.699 8.164 -1.279 1.00 0.00 C ATOM 312 CG ARG A 22 -0.946 9.196 -0.449 1.00 0.00 C ATOM 313 CD ARG A 22 0.137 9.888 -1.263 1.00 0.00 C ATOM 314 NE ARG A 22 -0.311 11.167 -1.813 1.00 0.00 N ATOM 315 CZ ARG A 22 0.273 11.777 -2.845 1.00 0.00 C ATOM 316 NH1 ARG A 22 1.336 11.235 -3.431 1.00 0.00 N ATOM 317 NH2 ARG A 22 -0.204 12.933 -3.289 1.00 0.00 N ATOM 0 H ARG A 22 -3.372 9.495 0.289 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.291 8.815 -2.574 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.644 7.200 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.194 8.050 -2.238 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.647 9.939 -0.069 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.496 8.710 0.417 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.012 10.053 -0.634 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.449 9.234 -2.078 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.117 11.619 -1.382 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.709 10.348 -3.092 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.779 11.706 -4.220 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.017 13.355 -2.841 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.243 13.400 -4.078 1.00 0.00 H new ATOM 331 N PRO A 23 -4.695 6.762 -2.330 1.00 0.00 N ATOM 332 CA PRO A 23 -5.357 5.455 -2.292 1.00 0.00 C ATOM 333 C PRO A 23 -4.373 4.350 -1.942 1.00 0.00 C ATOM 334 O PRO A 23 -3.326 4.220 -2.581 1.00 0.00 O ATOM 335 CB PRO A 23 -5.860 5.266 -3.724 1.00 0.00 C ATOM 336 CG PRO A 23 -6.005 6.648 -4.254 1.00 0.00 C ATOM 337 CD PRO A 23 -4.903 7.445 -3.617 1.00 0.00 C ATOM 0 HA PRO A 23 -6.146 5.412 -1.542 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.155 4.685 -4.319 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.810 4.732 -3.744 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.920 6.662 -5.341 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.982 7.062 -4.005 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.999 7.441 -4.226 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.189 8.488 -3.478 1.00 0.00 H new ATOM 345 N PHE A 24 -4.695 3.566 -0.935 1.00 0.00 N ATOM 346 CA PHE A 24 -3.834 2.478 -0.537 1.00 0.00 C ATOM 347 C PHE A 24 -4.585 1.164 -0.628 1.00 0.00 C ATOM 348 O PHE A 24 -5.752 1.062 -0.248 1.00 0.00 O ATOM 349 CB PHE A 24 -3.251 2.714 0.866 1.00 0.00 C ATOM 350 CG PHE A 24 -4.184 2.453 2.021 1.00 0.00 C ATOM 351 CD1 PHE A 24 -4.355 1.170 2.527 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.872 3.498 2.616 1.00 0.00 C ATOM 353 CE1 PHE A 24 -5.190 0.939 3.600 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.706 3.272 3.692 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.868 1.991 4.184 1.00 0.00 C ATOM 0 H PHE A 24 -5.545 3.663 -0.380 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.988 2.430 -1.222 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.372 2.080 0.984 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.909 3.747 0.927 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.827 0.344 2.074 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.754 4.501 2.233 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.314 -0.063 3.983 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -6.232 4.097 4.150 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.524 1.813 5.024 1.00 0.00 H new ATOM 365 N PHE A 25 -3.914 0.176 -1.159 1.00 0.00 N ATOM 366 CA PHE A 25 -4.510 -1.115 -1.386 1.00 0.00 C ATOM 367 C PHE A 25 -4.009 -2.090 -0.352 1.00 0.00 C ATOM 368 O PHE A 25 -2.818 -2.403 -0.289 1.00 0.00 O ATOM 369 CB PHE A 25 -4.189 -1.611 -2.798 1.00 0.00 C ATOM 370 CG PHE A 25 -4.575 -0.643 -3.885 1.00 0.00 C ATOM 371 CD1 PHE A 25 -3.835 0.508 -4.103 1.00 0.00 C ATOM 372 CD2 PHE A 25 -5.685 -0.880 -4.676 1.00 0.00 C ATOM 373 CE1 PHE A 25 -4.191 1.399 -5.097 1.00 0.00 C ATOM 374 CE2 PHE A 25 -6.045 0.006 -5.673 1.00 0.00 C ATOM 375 CZ PHE A 25 -5.300 1.151 -5.877 1.00 0.00 C ATOM 0 H PHE A 25 -2.938 0.243 -1.447 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.593 -1.031 -1.297 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.120 -1.814 -2.868 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.704 -2.557 -2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.970 0.711 -3.489 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.277 -1.768 -4.512 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.601 2.288 -5.263 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.907 -0.196 -6.291 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.586 1.852 -6.647 1.00 0.00 H new ATOM 385 N ILE A 26 -4.918 -2.542 0.481 1.00 0.00 N ATOM 386 CA ILE A 26 -4.579 -3.494 1.497 1.00 0.00 C ATOM 387 C ILE A 26 -4.942 -4.898 1.028 1.00 0.00 C ATOM 388 O ILE A 26 -6.094 -5.192 0.705 1.00 0.00 O ATOM 389 CB ILE A 26 -5.242 -3.132 2.855 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.478 -3.791 4.004 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.720 -3.480 2.894 1.00 0.00 C ATOM 392 CD1 ILE A 26 -4.945 -5.188 4.355 1.00 0.00 C ATOM 0 H ILE A 26 -5.898 -2.261 0.470 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.503 -3.465 1.668 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.185 -2.050 2.972 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.420 -3.831 3.743 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.565 -3.160 4.889 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.133 -3.206 3.865 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.243 -2.933 2.110 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.846 -4.551 2.735 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.347 -5.575 5.180 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.994 -5.158 4.651 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.831 -5.838 3.488 1.00 0.00 H new ATOM 404 N ASP A 27 -3.935 -5.741 0.932 1.00 0.00 N ATOM 405 CA ASP A 27 -4.146 -7.117 0.524 1.00 0.00 C ATOM 406 C ASP A 27 -4.461 -7.955 1.744 1.00 0.00 C ATOM 407 O ASP A 27 -3.660 -8.034 2.670 1.00 0.00 O ATOM 408 CB ASP A 27 -2.920 -7.686 -0.191 1.00 0.00 C ATOM 409 CG ASP A 27 -3.077 -9.162 -0.497 1.00 0.00 C ATOM 410 OD1 ASP A 27 -4.219 -9.608 -0.730 1.00 0.00 O ATOM 411 OD2 ASP A 27 -2.064 -9.887 -0.487 1.00 0.00 O ATOM 0 H ASP A 27 -2.964 -5.500 1.130 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.981 -7.143 -0.176 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.755 -7.139 -1.119 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.036 -7.536 0.429 1.00 0.00 H new ATOM 416 N HIS A 28 -5.628 -8.568 1.749 1.00 0.00 N ATOM 417 CA HIS A 28 -6.061 -9.351 2.893 1.00 0.00 C ATOM 418 C HIS A 28 -5.515 -10.774 2.817 1.00 0.00 C ATOM 419 O HIS A 28 -5.697 -11.570 3.738 1.00 0.00 O ATOM 420 CB HIS A 28 -7.589 -9.353 2.998 1.00 0.00 C ATOM 421 CG HIS A 28 -8.152 -8.051 3.493 1.00 0.00 C ATOM 422 ND1 HIS A 28 -8.103 -7.659 4.815 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.767 -7.037 2.832 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.659 -6.472 4.942 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.071 -6.069 3.757 1.00 0.00 N ATOM 0 H HIS A 28 -6.293 -8.540 0.976 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.660 -8.888 3.795 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.013 -9.576 2.019 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.899 -10.154 3.669 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.978 -6.999 1.774 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.761 -5.920 5.865 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.538 -5.184 3.560 1.00 0.00 H new ATOM 434 N ASN A 29 -4.827 -11.084 1.722 1.00 0.00 N ATOM 435 CA ASN A 29 -4.190 -12.377 1.564 1.00 0.00 C ATOM 436 C ASN A 29 -2.866 -12.390 2.317 1.00 0.00 C ATOM 437 O ASN A 29 -2.644 -13.216 3.202 1.00 0.00 O ATOM 438 CB ASN A 29 -3.950 -12.680 0.082 1.00 0.00 C ATOM 439 CG ASN A 29 -5.235 -12.813 -0.713 1.00 0.00 C ATOM 440 OD1 ASN A 29 -5.877 -13.861 -0.713 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.616 -11.749 -1.401 1.00 0.00 N ATOM 0 H ASN A 29 -4.699 -10.452 0.932 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.847 -13.145 1.972 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.342 -11.886 -0.351 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.378 -13.604 -0.006 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.470 -11.780 -1.957 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.055 -10.897 -1.375 1.00 0.00 H new ATOM 448 N THR A 30 -1.997 -11.453 1.966 1.00 0.00 N ATOM 449 CA THR A 30 -0.685 -11.349 2.589 1.00 0.00 C ATOM 450 C THR A 30 -0.717 -10.432 3.813 1.00 0.00 C ATOM 451 O THR A 30 0.231 -10.401 4.607 1.00 0.00 O ATOM 452 CB THR A 30 0.349 -10.816 1.581 1.00 0.00 C ATOM 453 OG1 THR A 30 -0.047 -9.518 1.113 1.00 0.00 O ATOM 454 CG2 THR A 30 0.476 -11.763 0.396 1.00 0.00 C ATOM 0 H THR A 30 -2.178 -10.750 1.249 1.00 0.00 H new ATOM 0 HA THR A 30 -0.399 -12.350 2.912 1.00 0.00 H new ATOM 0 HB THR A 30 1.314 -10.744 2.083 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.513 -9.608 0.256 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.211 -11.370 -0.306 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.797 -12.744 0.747 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.489 -11.854 -0.102 1.00 0.00 H new ATOM 462 N LYS A 31 -1.818 -9.692 3.949 1.00 0.00 N ATOM 463 CA LYS A 31 -1.994 -8.713 5.019 1.00 0.00 C ATOM 464 C LYS A 31 -0.927 -7.626 4.937 1.00 0.00 C ATOM 465 O LYS A 31 -0.199 -7.375 5.897 1.00 0.00 O ATOM 466 CB LYS A 31 -1.985 -9.388 6.394 1.00 0.00 C ATOM 467 CG LYS A 31 -3.363 -9.454 7.034 1.00 0.00 C ATOM 468 CD LYS A 31 -3.359 -10.303 8.293 1.00 0.00 C ATOM 469 CE LYS A 31 -4.771 -10.547 8.805 1.00 0.00 C ATOM 470 NZ LYS A 31 -5.164 -9.554 9.839 1.00 0.00 N ATOM 0 H LYS A 31 -2.616 -9.756 3.316 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.969 -8.243 4.887 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.589 -10.398 6.294 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.310 -8.845 7.055 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.700 -8.446 7.276 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.076 -9.866 6.320 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.875 -11.258 8.088 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.771 -9.807 9.066 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.472 -10.501 7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.837 -11.552 9.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.132 -9.754 10.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.510 -9.615 10.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.125 -8.597 9.434 1.00 0.00 H new ATOM 484 N THR A 32 -0.839 -6.992 3.777 1.00 0.00 N ATOM 485 CA THR A 32 0.115 -5.915 3.559 1.00 0.00 C ATOM 486 C THR A 32 -0.589 -4.691 2.979 1.00 0.00 C ATOM 487 O THR A 32 -1.615 -4.817 2.309 1.00 0.00 O ATOM 488 CB THR A 32 1.247 -6.347 2.607 1.00 0.00 C ATOM 489 OG1 THR A 32 1.409 -7.774 2.648 1.00 0.00 O ATOM 490 CG2 THR A 32 2.560 -5.677 2.985 1.00 0.00 C ATOM 0 H THR A 32 -1.421 -7.207 2.967 1.00 0.00 H new ATOM 0 HA THR A 32 0.551 -5.666 4.526 1.00 0.00 H new ATOM 0 HB THR A 32 0.975 -6.039 1.597 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.774 -8.193 2.031 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.343 -5.998 2.298 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.446 -4.595 2.925 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.832 -5.958 4.002 1.00 0.00 H new ATOM 498 N THR A 33 -0.035 -3.515 3.235 1.00 0.00 N ATOM 499 CA THR A 33 -0.629 -2.272 2.768 1.00 0.00 C ATOM 500 C THR A 33 0.309 -1.546 1.808 1.00 0.00 C ATOM 501 O THR A 33 1.407 -1.147 2.188 1.00 0.00 O ATOM 502 CB THR A 33 -0.958 -1.349 3.956 1.00 0.00 C ATOM 503 OG1 THR A 33 -0.435 -1.902 5.174 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.455 -1.160 4.097 1.00 0.00 C ATOM 0 H THR A 33 0.828 -3.396 3.765 1.00 0.00 H new ATOM 0 HA THR A 33 -1.550 -2.523 2.241 1.00 0.00 H new ATOM 0 HB THR A 33 -0.496 -0.380 3.765 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.649 -1.306 5.922 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.661 -0.504 4.943 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.853 -0.713 3.186 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.930 -2.127 4.264 1.00 0.00 H new ATOM 512 N THR A 34 -0.122 -1.396 0.563 1.00 0.00 N ATOM 513 CA THR A 34 0.674 -0.707 -0.443 1.00 0.00 C ATOM 514 C THR A 34 -0.110 0.457 -1.039 1.00 0.00 C ATOM 515 O THR A 34 -1.325 0.382 -1.181 1.00 0.00 O ATOM 516 CB THR A 34 1.110 -1.669 -1.576 1.00 0.00 C ATOM 517 OG1 THR A 34 1.854 -0.957 -2.573 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.092 -2.343 -2.225 1.00 0.00 C ATOM 0 H THR A 34 -1.020 -1.743 0.225 1.00 0.00 H new ATOM 0 HA THR A 34 1.568 -0.328 0.052 1.00 0.00 H new ATOM 0 HB THR A 34 1.739 -2.440 -1.131 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.356 -0.961 -3.417 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.249 -3.011 -3.016 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.637 -2.916 -1.475 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.749 -1.584 -2.649 1.00 0.00 H new ATOM 526 N TRP A 35 0.579 1.537 -1.373 1.00 0.00 N ATOM 527 CA TRP A 35 -0.065 2.671 -2.021 1.00 0.00 C ATOM 528 C TRP A 35 -0.017 2.486 -3.524 1.00 0.00 C ATOM 529 O TRP A 35 -0.774 3.102 -4.278 1.00 0.00 O ATOM 530 CB TRP A 35 0.633 3.980 -1.665 1.00 0.00 C ATOM 531 CG TRP A 35 1.056 4.090 -0.234 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.232 3.661 0.302 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.313 4.681 0.837 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.271 3.947 1.641 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.102 4.573 1.996 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.942 5.287 0.929 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.678 5.055 3.229 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.361 5.762 2.153 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.555 5.644 3.287 1.00 0.00 C ATOM 0 H TRP A 35 1.579 1.653 -1.208 1.00 0.00 H new ATOM 0 HA TRP A 35 -1.097 2.718 -1.673 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.512 4.092 -2.300 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.036 4.808 -1.897 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.019 3.167 -0.248 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.043 3.730 2.272 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.572 5.382 0.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.299 4.968 4.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.329 6.233 2.236 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.913 6.026 4.231 1.00 0.00 H new ATOM 550 N GLU A 36 0.900 1.639 -3.945 1.00 0.00 N ATOM 551 CA GLU A 36 1.111 1.367 -5.350 1.00 0.00 C ATOM 552 C GLU A 36 0.109 0.329 -5.833 1.00 0.00 C ATOM 553 O GLU A 36 0.170 -0.835 -5.431 1.00 0.00 O ATOM 554 CB GLU A 36 2.543 0.888 -5.580 1.00 0.00 C ATOM 555 CG GLU A 36 3.567 1.640 -4.742 1.00 0.00 C ATOM 556 CD GLU A 36 3.652 3.103 -5.121 1.00 0.00 C ATOM 557 OE1 GLU A 36 3.735 3.398 -6.329 1.00 0.00 O ATOM 558 OE2 GLU A 36 3.633 3.965 -4.217 1.00 0.00 O ATOM 0 H GLU A 36 1.519 1.120 -3.322 1.00 0.00 H new ATOM 0 HA GLU A 36 0.960 2.283 -5.921 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.605 -0.176 -5.350 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.792 1.001 -6.635 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.305 1.554 -3.688 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.546 1.177 -4.866 1.00 0.00 H new ATOM 565 N ASP A 37 -0.828 0.782 -6.663 1.00 0.00 N ATOM 566 CA ASP A 37 -1.882 -0.063 -7.223 1.00 0.00 C ATOM 567 C ASP A 37 -1.315 -1.346 -7.834 1.00 0.00 C ATOM 568 O ASP A 37 -0.492 -1.299 -8.749 1.00 0.00 O ATOM 569 CB ASP A 37 -2.661 0.740 -8.273 1.00 0.00 C ATOM 570 CG ASP A 37 -3.609 -0.092 -9.112 1.00 0.00 C ATOM 571 OD1 ASP A 37 -4.107 -1.124 -8.624 1.00 0.00 O ATOM 572 OD2 ASP A 37 -3.878 0.303 -10.268 1.00 0.00 O ATOM 0 H ASP A 37 -0.878 1.754 -6.969 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.552 -0.365 -6.418 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.230 1.521 -7.769 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.951 1.239 -8.933 1.00 0.00 H new ATOM 577 N PRO A 38 -1.754 -2.511 -7.327 1.00 0.00 N ATOM 578 CA PRO A 38 -1.291 -3.818 -7.805 1.00 0.00 C ATOM 579 C PRO A 38 -1.669 -4.091 -9.259 1.00 0.00 C ATOM 580 O PRO A 38 -1.168 -5.035 -9.865 1.00 0.00 O ATOM 581 CB PRO A 38 -1.983 -4.817 -6.874 1.00 0.00 C ATOM 582 CG PRO A 38 -3.147 -4.080 -6.314 1.00 0.00 C ATOM 583 CD PRO A 38 -2.723 -2.643 -6.229 1.00 0.00 C ATOM 0 HA PRO A 38 -0.203 -3.882 -7.786 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.303 -5.706 -7.417 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.310 -5.151 -6.084 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -4.023 -4.191 -6.952 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.417 -4.466 -5.331 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.568 -1.966 -6.355 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.271 -2.413 -5.264 1.00 0.00 H new ATOM 591 N ARG A 39 -2.561 -3.277 -9.822 1.00 0.00 N ATOM 592 CA ARG A 39 -2.893 -3.387 -11.238 1.00 0.00 C ATOM 593 C ARG A 39 -1.764 -2.819 -12.094 1.00 0.00 C ATOM 594 O ARG A 39 -1.744 -2.998 -13.310 1.00 0.00 O ATOM 595 CB ARG A 39 -4.207 -2.672 -11.549 1.00 0.00 C ATOM 596 CG ARG A 39 -5.345 -3.046 -10.614 1.00 0.00 C ATOM 597 CD ARG A 39 -6.094 -4.276 -11.099 1.00 0.00 C ATOM 598 NE ARG A 39 -5.313 -5.504 -10.944 1.00 0.00 N ATOM 599 CZ ARG A 39 -5.726 -6.709 -11.346 1.00 0.00 C ATOM 600 NH1 ARG A 39 -6.938 -6.864 -11.879 1.00 0.00 N ATOM 601 NH2 ARG A 39 -4.936 -7.763 -11.197 1.00 0.00 N ATOM 0 H ARG A 39 -3.062 -2.541 -9.323 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.017 -4.443 -11.476 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.045 -1.595 -11.497 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.501 -2.901 -12.573 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.949 -3.232 -9.616 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.037 -2.208 -10.531 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.028 -4.371 -10.545 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.358 -4.147 -12.149 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.397 -5.435 -10.502 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.557 -6.059 -11.982 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.247 -7.787 -12.184 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.014 -7.653 -10.776 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.251 -8.684 -11.504 1.00 0.00 H new