USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 269 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 10 LYS NZ :NH3+ -164:sc= -0.0277 (180deg=-0.237) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 169:sc= -0.183 (180deg=-0.679) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.031 K(o=0.031,f=-7.3!) USER MOD Single : A 31 HIS : no HD1:sc= -0.536 K(o=-0.54,f=-1.5) USER MOD Single : A 33 THR OG1 : rot -20:sc= 0.21 USER MOD Single : A 34 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.14) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 1.29 K(o=1.3,f=-8.1!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N LYS A 10 -7.634 -2.945 1.514 1.00 0.00 N ATOM 129 CA LYS A 10 -6.872 -3.797 2.416 1.00 0.00 C ATOM 130 C LYS A 10 -5.823 -4.534 1.591 1.00 0.00 C ATOM 131 O LYS A 10 -6.173 -5.391 0.770 1.00 0.00 O ATOM 132 CB LYS A 10 -7.788 -4.806 3.135 1.00 0.00 C ATOM 133 CG LYS A 10 -8.550 -4.221 4.335 1.00 0.00 C ATOM 134 CD LYS A 10 -10.037 -3.898 4.120 1.00 0.00 C ATOM 135 CE LYS A 10 -10.325 -2.551 3.444 1.00 0.00 C ATOM 136 NZ LYS A 10 -9.793 -1.396 4.204 1.00 0.00 N ATOM 0 HA LYS A 10 -6.397 -3.186 3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.509 -5.200 2.418 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.185 -5.647 3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.471 -4.925 5.163 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.045 -3.306 4.645 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.480 -4.690 3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.539 -3.915 5.087 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.890 -2.552 2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.402 -2.434 3.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.237 -0.520 3.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.004 -1.519 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.763 -1.337 4.070 1.00 0.00 H new ATOM 150 N LEU A 11 -4.550 -4.197 1.778 1.00 0.00 N ATOM 151 CA LEU A 11 -3.419 -4.807 1.085 1.00 0.00 C ATOM 152 C LEU A 11 -3.309 -6.316 1.364 1.00 0.00 C ATOM 153 O LEU A 11 -3.776 -6.774 2.411 1.00 0.00 O ATOM 154 CB LEU A 11 -2.127 -4.066 1.501 1.00 0.00 C ATOM 155 CG LEU A 11 -1.887 -2.771 0.700 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.543 -3.068 -0.764 1.00 0.00 C ATOM 157 CD2 LEU A 11 -3.080 -1.807 0.782 1.00 0.00 C ATOM 0 H LEU A 11 -4.268 -3.470 2.436 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.573 -4.710 0.010 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.180 -3.825 2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.274 -4.732 1.367 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.031 -2.280 1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.381 -2.131 -1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.637 -3.673 -0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.366 -3.611 -1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.863 -0.910 0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.969 -2.293 0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.256 -1.533 1.822 1.00 0.00 H new ATOM 169 N PRO A 12 -2.667 -7.079 0.457 1.00 0.00 N ATOM 170 CA PRO A 12 -2.480 -8.520 0.593 1.00 0.00 C ATOM 171 C PRO A 12 -1.502 -8.881 1.704 1.00 0.00 C ATOM 172 O PRO A 12 -0.822 -8.000 2.242 1.00 0.00 O ATOM 173 CB PRO A 12 -1.853 -8.995 -0.719 1.00 0.00 C ATOM 174 CG PRO A 12 -1.287 -7.754 -1.380 1.00 0.00 C ATOM 175 CD PRO A 12 -2.091 -6.604 -0.793 1.00 0.00 C ATOM 0 HA PRO A 12 -3.442 -8.978 0.824 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.070 -9.731 -0.534 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.596 -9.473 -1.357 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.224 -7.642 -1.168 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.393 -7.799 -2.464 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.453 -5.738 -0.619 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.874 -6.290 -1.483 1.00 0.00 H new ATOM 183 N PRO A 13 -1.370 -10.179 2.020 1.00 0.00 N ATOM 184 CA PRO A 13 -0.442 -10.643 3.028 1.00 0.00 C ATOM 185 C PRO A 13 0.971 -10.227 2.608 1.00 0.00 C ATOM 186 O PRO A 13 1.348 -10.226 1.432 1.00 0.00 O ATOM 187 CB PRO A 13 -0.616 -12.164 3.108 1.00 0.00 C ATOM 188 CG PRO A 13 -1.217 -12.511 1.749 1.00 0.00 C ATOM 189 CD PRO A 13 -2.095 -11.306 1.462 1.00 0.00 C ATOM 0 HA PRO A 13 -0.622 -10.214 4.014 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.335 -12.671 3.270 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.275 -12.453 3.927 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.449 -12.644 0.987 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.794 -13.435 1.784 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.258 -11.181 0.392 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.077 -11.413 1.923 1.00 0.00 H new ATOM 197 N GLY A 14 1.731 -9.830 3.607 1.00 0.00 N ATOM 198 CA GLY A 14 3.112 -9.375 3.556 1.00 0.00 C ATOM 199 C GLY A 14 3.268 -7.907 3.172 1.00 0.00 C ATOM 200 O GLY A 14 4.205 -7.252 3.632 1.00 0.00 O ATOM 0 H GLY A 14 1.370 -9.815 4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.573 -9.536 4.531 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.659 -9.987 2.839 1.00 0.00 H new ATOM 204 N TRP A 15 2.344 -7.354 2.385 1.00 0.00 N ATOM 205 CA TRP A 15 2.421 -5.962 1.969 1.00 0.00 C ATOM 206 C TRP A 15 1.799 -5.059 3.025 1.00 0.00 C ATOM 207 O TRP A 15 0.845 -5.428 3.706 1.00 0.00 O ATOM 208 CB TRP A 15 1.759 -5.780 0.612 1.00 0.00 C ATOM 209 CG TRP A 15 2.525 -6.428 -0.494 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.461 -7.721 -0.883 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.536 -5.810 -1.334 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.346 -7.930 -1.921 1.00 0.00 N ATOM 213 CE2 TRP A 15 4.034 -6.782 -2.246 1.00 0.00 C ATOM 214 CE3 TRP A 15 4.073 -4.512 -1.409 1.00 0.00 C ATOM 215 CZ2 TRP A 15 5.023 -6.477 -3.191 1.00 0.00 C ATOM 216 CZ3 TRP A 15 5.044 -4.187 -2.372 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.529 -5.167 -3.258 1.00 0.00 C ATOM 0 H TRP A 15 1.532 -7.855 2.024 1.00 0.00 H new ATOM 0 HA TRP A 15 3.468 -5.677 1.867 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.752 -6.197 0.644 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.656 -4.715 0.402 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.818 -8.473 -0.449 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.475 -8.826 -2.391 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.735 -3.755 -0.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.392 -7.240 -3.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.421 -3.177 -2.432 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.286 -4.914 -3.986 1.00 0.00 H new ATOM 228 N GLU A 16 2.271 -3.824 3.088 1.00 0.00 N ATOM 229 CA GLU A 16 1.855 -2.801 4.024 1.00 0.00 C ATOM 230 C GLU A 16 1.841 -1.465 3.308 1.00 0.00 C ATOM 231 O GLU A 16 2.829 -1.076 2.691 1.00 0.00 O ATOM 232 CB GLU A 16 2.890 -2.731 5.157 1.00 0.00 C ATOM 233 CG GLU A 16 2.716 -3.854 6.184 1.00 0.00 C ATOM 234 CD GLU A 16 1.898 -3.351 7.364 1.00 0.00 C ATOM 235 OE1 GLU A 16 0.646 -3.348 7.276 1.00 0.00 O ATOM 236 OE2 GLU A 16 2.520 -2.905 8.362 1.00 0.00 O ATOM 0 H GLU A 16 2.995 -3.494 2.450 1.00 0.00 H new ATOM 0 HA GLU A 16 0.866 -3.030 4.420 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.892 -2.784 4.732 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.808 -1.768 5.660 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.219 -4.707 5.723 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.691 -4.200 6.527 1.00 0.00 H new ATOM 243 N LYS A 17 0.708 -0.776 3.314 1.00 0.00 N ATOM 244 CA LYS A 17 0.601 0.533 2.691 1.00 0.00 C ATOM 245 C LYS A 17 1.244 1.501 3.657 1.00 0.00 C ATOM 246 O LYS A 17 0.834 1.540 4.819 1.00 0.00 O ATOM 247 CB LYS A 17 -0.866 0.860 2.465 1.00 0.00 C ATOM 248 CG LYS A 17 -1.067 2.264 1.882 1.00 0.00 C ATOM 249 CD LYS A 17 -2.570 2.507 1.759 1.00 0.00 C ATOM 250 CE LYS A 17 -2.830 3.827 1.052 1.00 0.00 C ATOM 251 NZ LYS A 17 -4.274 4.020 0.801 1.00 0.00 N ATOM 0 H LYS A 17 -0.155 -1.106 3.747 1.00 0.00 H new ATOM 0 HA LYS A 17 1.094 0.580 1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.300 0.123 1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.403 0.781 3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.610 3.015 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.586 2.346 0.907 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.034 1.691 1.205 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.026 2.520 2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.450 4.649 1.658 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.287 3.850 0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.424 4.928 0.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.629 3.247 0.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.787 4.021 1.706 1.00 0.00 H new ATOM 265 N ARG A 18 2.258 2.243 3.225 1.00 0.00 N ATOM 266 CA ARG A 18 2.947 3.198 4.078 1.00 0.00 C ATOM 267 C ARG A 18 3.085 4.531 3.372 1.00 0.00 C ATOM 268 O ARG A 18 2.578 4.720 2.269 1.00 0.00 O ATOM 269 CB ARG A 18 4.303 2.628 4.539 1.00 0.00 C ATOM 270 CG ARG A 18 4.180 1.251 5.213 1.00 0.00 C ATOM 271 CD ARG A 18 5.175 1.081 6.359 1.00 0.00 C ATOM 272 NE ARG A 18 4.863 -0.132 7.135 1.00 0.00 N ATOM 273 CZ ARG A 18 5.589 -0.681 8.115 1.00 0.00 C ATOM 274 NH1 ARG A 18 6.778 -0.183 8.439 1.00 0.00 N ATOM 275 NH2 ARG A 18 5.093 -1.722 8.779 1.00 0.00 N ATOM 0 H ARG A 18 2.623 2.198 2.274 1.00 0.00 H new ATOM 0 HA ARG A 18 2.355 3.373 4.976 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.968 2.547 3.679 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.766 3.327 5.235 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.166 1.123 5.592 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.345 0.469 4.472 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.188 1.016 5.963 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.143 1.955 7.010 1.00 0.00 H new ATOM 0 HE ARG A 18 3.993 -0.608 6.897 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.146 0.626 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.323 -0.610 9.188 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.172 -2.089 8.538 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.633 -2.153 9.529 1.00 0.00 H new ATOM 289 N MET A 19 3.734 5.480 4.036 1.00 0.00 N ATOM 290 CA MET A 19 3.977 6.814 3.535 1.00 0.00 C ATOM 291 C MET A 19 5.437 7.114 3.833 1.00 0.00 C ATOM 292 O MET A 19 5.934 6.811 4.921 1.00 0.00 O ATOM 293 CB MET A 19 3.001 7.791 4.198 1.00 0.00 C ATOM 294 CG MET A 19 3.155 9.226 3.691 1.00 0.00 C ATOM 295 SD MET A 19 1.902 10.355 4.372 1.00 0.00 S ATOM 296 CE MET A 19 2.286 11.897 3.503 1.00 0.00 C ATOM 0 H MET A 19 4.116 5.330 4.970 1.00 0.00 H new ATOM 0 HA MET A 19 3.806 6.910 2.463 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.980 7.455 4.017 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.155 7.774 5.277 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.148 9.593 3.951 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.088 9.231 2.603 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.486 12.618 3.670 1.00 0.00 H new ATOM 0 HE2 MET A 19 3.225 12.303 3.880 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.379 11.699 2.435 1.00 0.00 H new ATOM 306 N GLU A 20 6.126 7.662 2.842 1.00 0.00 N ATOM 307 CA GLU A 20 7.529 8.013 2.894 1.00 0.00 C ATOM 308 C GLU A 20 7.745 9.176 3.841 1.00 0.00 C ATOM 309 O GLU A 20 7.402 10.299 3.478 1.00 0.00 O ATOM 310 CB GLU A 20 8.031 8.417 1.500 1.00 0.00 C ATOM 311 CG GLU A 20 8.050 7.252 0.512 1.00 0.00 C ATOM 312 CD GLU A 20 8.790 7.621 -0.767 1.00 0.00 C ATOM 313 OE1 GLU A 20 8.684 8.780 -1.225 1.00 0.00 O ATOM 314 OE2 GLU A 20 9.488 6.743 -1.323 1.00 0.00 O ATOM 0 H GLU A 20 5.699 7.882 1.942 1.00 0.00 H new ATOM 0 HA GLU A 20 8.082 7.142 3.246 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.395 9.210 1.106 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.036 8.829 1.587 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.528 6.388 0.974 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.028 6.960 0.272 1.00 0.00 H new ATOM 321 N ARG A 21 8.308 8.965 5.034 1.00 0.00 N ATOM 322 CA ARG A 21 8.549 10.101 5.929 1.00 0.00 C ATOM 323 C ARG A 21 9.544 11.077 5.286 1.00 0.00 C ATOM 324 O ARG A 21 9.519 12.266 5.607 1.00 0.00 O ATOM 325 CB ARG A 21 9.006 9.600 7.305 1.00 0.00 C ATOM 326 CG ARG A 21 9.283 10.738 8.296 1.00 0.00 C ATOM 327 CD ARG A 21 9.335 10.216 9.736 1.00 0.00 C ATOM 328 NE ARG A 21 7.974 10.030 10.241 1.00 0.00 N ATOM 329 CZ ARG A 21 7.123 11.011 10.562 1.00 0.00 C ATOM 330 NH1 ARG A 21 7.526 12.270 10.711 1.00 0.00 N ATOM 331 NH2 ARG A 21 5.841 10.707 10.684 1.00 0.00 N ATOM 0 H ARG A 21 8.596 8.055 5.393 1.00 0.00 H new ATOM 0 HA ARG A 21 7.622 10.653 6.086 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.241 8.943 7.719 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.909 9.001 7.186 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.228 11.220 8.046 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.506 11.497 8.209 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.879 9.272 9.772 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.876 10.920 10.369 1.00 0.00 H new ATOM 0 HE ARG A 21 7.647 9.071 10.358 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.509 12.510 10.580 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.852 12.996 10.956 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.528 9.748 10.534 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.166 11.432 10.928 1.00 0.00 H new ATOM 345 N SER A 22 10.355 10.600 4.340 1.00 0.00 N ATOM 346 CA SER A 22 11.351 11.361 3.617 1.00 0.00 C ATOM 347 C SER A 22 10.779 12.570 2.879 1.00 0.00 C ATOM 348 O SER A 22 11.332 13.667 2.997 1.00 0.00 O ATOM 349 CB SER A 22 12.002 10.457 2.567 1.00 0.00 C ATOM 350 OG SER A 22 12.511 9.249 3.104 1.00 0.00 O ATOM 0 H SER A 22 10.326 9.623 4.050 1.00 0.00 H new ATOM 0 HA SER A 22 12.060 11.723 4.362 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.269 10.223 1.795 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.813 11.001 2.082 1.00 0.00 H new ATOM 0 HG SER A 22 12.912 8.715 2.386 1.00 0.00 H new ATOM 356 N SER A 23 9.681 12.381 2.139 1.00 0.00 N ATOM 357 CA SER A 23 9.060 13.439 1.343 1.00 0.00 C ATOM 358 C SER A 23 7.541 13.530 1.492 1.00 0.00 C ATOM 359 O SER A 23 6.985 14.598 1.259 1.00 0.00 O ATOM 360 CB SER A 23 9.474 13.212 -0.116 1.00 0.00 C ATOM 361 OG SER A 23 10.891 13.150 -0.211 1.00 0.00 O ATOM 0 H SER A 23 9.198 11.485 2.077 1.00 0.00 H new ATOM 0 HA SER A 23 9.414 14.402 1.710 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.035 12.287 -0.488 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.094 14.020 -0.741 1.00 0.00 H new ATOM 0 HG SER A 23 11.150 13.003 -1.145 1.00 0.00 H new ATOM 367 N GLY A 24 6.873 12.455 1.903 1.00 0.00 N ATOM 368 CA GLY A 24 5.440 12.399 2.118 1.00 0.00 C ATOM 369 C GLY A 24 4.696 11.835 0.922 1.00 0.00 C ATOM 370 O GLY A 24 3.762 12.472 0.441 1.00 0.00 O ATOM 0 H GLY A 24 7.338 11.569 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.231 11.786 2.994 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.069 13.401 2.334 1.00 0.00 H new ATOM 374 N ARG A 25 5.082 10.654 0.432 1.00 0.00 N ATOM 375 CA ARG A 25 4.426 10.025 -0.709 1.00 0.00 C ATOM 376 C ARG A 25 3.965 8.656 -0.242 1.00 0.00 C ATOM 377 O ARG A 25 4.698 7.989 0.481 1.00 0.00 O ATOM 378 CB ARG A 25 5.420 9.974 -1.878 1.00 0.00 C ATOM 379 CG ARG A 25 4.770 9.790 -3.262 1.00 0.00 C ATOM 380 CD ARG A 25 3.918 10.980 -3.734 1.00 0.00 C ATOM 381 NE ARG A 25 3.699 10.942 -5.193 1.00 0.00 N ATOM 382 CZ ARG A 25 2.614 10.546 -5.874 1.00 0.00 C ATOM 383 NH1 ARG A 25 1.562 10.021 -5.249 1.00 0.00 N ATOM 384 NH2 ARG A 25 2.578 10.670 -7.197 1.00 0.00 N ATOM 0 H ARG A 25 5.856 10.111 0.816 1.00 0.00 H new ATOM 0 HA ARG A 25 3.557 10.577 -1.069 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.002 10.896 -1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.120 9.156 -1.708 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.555 9.609 -3.996 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.143 8.898 -3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.957 10.967 -3.220 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.412 11.913 -3.463 1.00 0.00 H new ATOM 0 HE ARG A 25 4.482 11.262 -5.763 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.572 9.914 -4.235 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.746 9.726 -5.785 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.376 11.066 -7.694 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.753 10.369 -7.715 1.00 0.00 H new ATOM 398 N VAL A 26 2.729 8.274 -0.531 1.00 0.00 N ATOM 399 CA VAL A 26 2.204 6.971 -0.123 1.00 0.00 C ATOM 400 C VAL A 26 2.817 5.922 -1.049 1.00 0.00 C ATOM 401 O VAL A 26 3.164 6.255 -2.185 1.00 0.00 O ATOM 402 CB VAL A 26 0.667 6.954 -0.162 1.00 0.00 C ATOM 403 CG1 VAL A 26 0.059 5.782 0.621 1.00 0.00 C ATOM 404 CG2 VAL A 26 0.086 8.253 0.411 1.00 0.00 C ATOM 0 H VAL A 26 2.065 8.849 -1.049 1.00 0.00 H new ATOM 0 HA VAL A 26 2.476 6.752 0.910 1.00 0.00 H new ATOM 0 HB VAL A 26 0.407 6.845 -1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.028 5.826 0.555 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.411 4.841 0.198 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.362 5.846 1.666 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.003 8.213 0.371 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.407 8.370 1.446 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.440 9.100 -0.176 1.00 0.00 H new ATOM 414 N TYR A 27 2.956 4.687 -0.581 1.00 0.00 N ATOM 415 CA TYR A 27 3.516 3.578 -1.335 1.00 0.00 C ATOM 416 C TYR A 27 3.150 2.280 -0.612 1.00 0.00 C ATOM 417 O TYR A 27 2.505 2.308 0.437 1.00 0.00 O ATOM 418 CB TYR A 27 5.045 3.745 -1.459 1.00 0.00 C ATOM 419 CG TYR A 27 5.845 3.513 -0.186 1.00 0.00 C ATOM 420 CD1 TYR A 27 5.844 4.464 0.854 1.00 0.00 C ATOM 421 CD2 TYR A 27 6.611 2.342 -0.054 1.00 0.00 C ATOM 422 CE1 TYR A 27 6.607 4.244 2.016 1.00 0.00 C ATOM 423 CE2 TYR A 27 7.361 2.113 1.109 1.00 0.00 C ATOM 424 CZ TYR A 27 7.376 3.070 2.145 1.00 0.00 C ATOM 425 OH TYR A 27 8.120 2.853 3.263 1.00 0.00 O ATOM 0 H TYR A 27 2.673 4.425 0.363 1.00 0.00 H new ATOM 0 HA TYR A 27 3.109 3.552 -2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.405 3.055 -2.222 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.253 4.753 -1.817 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.256 5.365 0.759 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.622 1.615 -0.852 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.603 4.976 2.810 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.929 1.200 1.212 1.00 0.00 H new ATOM 0 HH TYR A 27 8.586 1.994 3.184 1.00 0.00 H new ATOM 435 N TYR A 28 3.559 1.138 -1.148 1.00 0.00 N ATOM 436 CA TYR A 28 3.318 -0.179 -0.574 1.00 0.00 C ATOM 437 C TYR A 28 4.675 -0.803 -0.275 1.00 0.00 C ATOM 438 O TYR A 28 5.610 -0.616 -1.055 1.00 0.00 O ATOM 439 CB TYR A 28 2.509 -1.018 -1.557 1.00 0.00 C ATOM 440 CG TYR A 28 1.184 -0.387 -1.935 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.220 -0.159 -0.940 1.00 0.00 C ATOM 442 CD2 TYR A 28 0.926 0.005 -3.262 1.00 0.00 C ATOM 443 CE1 TYR A 28 -0.993 0.474 -1.251 1.00 0.00 C ATOM 444 CE2 TYR A 28 -0.293 0.625 -3.586 1.00 0.00 C ATOM 445 CZ TYR A 28 -1.254 0.871 -2.581 1.00 0.00 C ATOM 446 OH TYR A 28 -2.406 1.510 -2.908 1.00 0.00 O ATOM 0 H TYR A 28 4.084 1.102 -2.022 1.00 0.00 H new ATOM 0 HA TYR A 28 2.742 -0.118 0.349 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.099 -1.176 -2.460 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.325 -2.000 -1.120 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.414 -0.474 0.075 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.664 -0.170 -4.031 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.724 0.657 -0.477 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.495 0.914 -4.607 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.410 1.706 -3.868 1.00 0.00 H new ATOM 456 N PHE A 29 4.799 -1.574 0.805 1.00 0.00 N ATOM 457 CA PHE A 29 6.053 -2.205 1.213 1.00 0.00 C ATOM 458 C PHE A 29 5.812 -3.653 1.602 1.00 0.00 C ATOM 459 O PHE A 29 4.902 -3.908 2.377 1.00 0.00 O ATOM 460 CB PHE A 29 6.643 -1.440 2.405 1.00 0.00 C ATOM 461 CG PHE A 29 8.037 -1.914 2.766 1.00 0.00 C ATOM 462 CD1 PHE A 29 9.162 -1.315 2.169 1.00 0.00 C ATOM 463 CD2 PHE A 29 8.209 -3.011 3.634 1.00 0.00 C ATOM 464 CE1 PHE A 29 10.451 -1.787 2.448 1.00 0.00 C ATOM 465 CE2 PHE A 29 9.498 -3.507 3.888 1.00 0.00 C ATOM 466 CZ PHE A 29 10.613 -2.879 3.311 1.00 0.00 C ATOM 0 H PHE A 29 4.020 -1.781 1.430 1.00 0.00 H new ATOM 0 HA PHE A 29 6.753 -2.179 0.378 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.674 -0.376 2.170 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.988 -1.557 3.268 1.00 0.00 H new ATOM 0 HD1 PHE A 29 9.030 -0.485 1.491 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.351 -3.469 4.103 1.00 0.00 H new ATOM 0 HE1 PHE A 29 11.313 -1.313 2.002 1.00 0.00 H new ATOM 0 HE2 PHE A 29 9.631 -4.369 4.525 1.00 0.00 H new ATOM 0 HZ PHE A 29 11.606 -3.241 3.534 1.00 0.00 H new ATOM 476 N ASN A 30 6.575 -4.600 1.062 1.00 0.00 N ATOM 477 CA ASN A 30 6.441 -6.020 1.378 1.00 0.00 C ATOM 478 C ASN A 30 7.485 -6.448 2.400 1.00 0.00 C ATOM 479 O ASN A 30 8.659 -6.539 2.041 1.00 0.00 O ATOM 480 CB ASN A 30 6.600 -6.886 0.127 1.00 0.00 C ATOM 481 CG ASN A 30 6.098 -8.303 0.393 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.906 -8.704 1.534 1.00 0.00 O ATOM 483 ND2 ASN A 30 5.913 -9.116 -0.629 1.00 0.00 N ATOM 0 H ASN A 30 7.312 -4.401 0.385 1.00 0.00 H new ATOM 0 HA ASN A 30 5.442 -6.161 1.789 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.044 -6.446 -0.701 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.648 -6.915 -0.172 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.611 -10.077 -0.468 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.072 -8.784 -1.580 1.00 0.00 H new ATOM 490 N HIS A 31 7.110 -6.721 3.650 1.00 0.00 N ATOM 491 CA HIS A 31 8.087 -7.141 4.655 1.00 0.00 C ATOM 492 C HIS A 31 8.597 -8.570 4.419 1.00 0.00 C ATOM 493 O HIS A 31 9.595 -8.967 5.015 1.00 0.00 O ATOM 494 CB HIS A 31 7.517 -6.980 6.068 1.00 0.00 C ATOM 495 CG HIS A 31 6.479 -8.003 6.444 1.00 0.00 C ATOM 496 ND1 HIS A 31 6.724 -9.287 6.878 1.00 0.00 N ATOM 497 CD2 HIS A 31 5.126 -7.823 6.413 1.00 0.00 C ATOM 498 CE1 HIS A 31 5.535 -9.879 7.075 1.00 0.00 C ATOM 499 NE2 HIS A 31 4.529 -9.024 6.815 1.00 0.00 N ATOM 0 H HIS A 31 6.150 -6.660 3.988 1.00 0.00 H new ATOM 0 HA HIS A 31 8.951 -6.484 4.555 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.337 -7.033 6.785 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.078 -5.986 6.158 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.610 -6.918 6.130 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.404 -10.901 7.398 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.530 -9.213 6.895 1.00 0.00 H new ATOM 507 N ILE A 32 7.949 -9.358 3.556 1.00 0.00 N ATOM 508 CA ILE A 32 8.366 -10.733 3.274 1.00 0.00 C ATOM 509 C ILE A 32 9.681 -10.739 2.501 1.00 0.00 C ATOM 510 O ILE A 32 10.525 -11.596 2.734 1.00 0.00 O ATOM 511 CB ILE A 32 7.261 -11.472 2.478 1.00 0.00 C ATOM 512 CG1 ILE A 32 6.038 -11.662 3.407 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.739 -12.798 1.852 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.846 -12.381 2.765 1.00 0.00 C ATOM 0 H ILE A 32 7.124 -9.061 3.035 1.00 0.00 H new ATOM 0 HA ILE A 32 8.521 -11.255 4.218 1.00 0.00 H new ATOM 0 HB ILE A 32 6.979 -10.860 1.621 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.352 -12.224 4.287 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.709 -10.683 3.755 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.915 -13.262 1.310 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.561 -12.600 1.164 1.00 0.00 H new ATOM 0 HG23 ILE A 32 8.079 -13.470 2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.039 -12.467 3.492 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.499 -11.811 1.903 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.152 -13.376 2.443 1.00 0.00 H new ATOM 526 N THR A 33 9.867 -9.793 1.591 1.00 0.00 N ATOM 527 CA THR A 33 11.058 -9.695 0.748 1.00 0.00 C ATOM 528 C THR A 33 11.743 -8.331 0.899 1.00 0.00 C ATOM 529 O THR A 33 12.754 -8.067 0.247 1.00 0.00 O ATOM 530 CB THR A 33 10.610 -10.077 -0.685 1.00 0.00 C ATOM 531 OG1 THR A 33 11.641 -10.026 -1.646 1.00 0.00 O ATOM 532 CG2 THR A 33 9.433 -9.238 -1.185 1.00 0.00 C ATOM 0 H THR A 33 9.184 -9.057 1.412 1.00 0.00 H new ATOM 0 HA THR A 33 11.846 -10.386 1.048 1.00 0.00 H new ATOM 0 HB THR A 33 10.297 -11.116 -0.581 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.370 -9.462 -1.314 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.165 -9.552 -2.194 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.579 -9.378 -0.522 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.715 -8.185 -1.196 1.00 0.00 H new ATOM 540 N ASN A 34 11.248 -7.470 1.794 1.00 0.00 N ATOM 541 CA ASN A 34 11.773 -6.126 2.031 1.00 0.00 C ATOM 542 C ASN A 34 11.705 -5.321 0.720 1.00 0.00 C ATOM 543 O ASN A 34 12.645 -4.600 0.364 1.00 0.00 O ATOM 544 CB ASN A 34 13.170 -6.207 2.673 1.00 0.00 C ATOM 545 CG ASN A 34 13.529 -4.950 3.445 1.00 0.00 C ATOM 546 OD1 ASN A 34 13.232 -4.841 4.630 1.00 0.00 O ATOM 547 ND2 ASN A 34 14.156 -3.974 2.815 1.00 0.00 N ATOM 0 H ASN A 34 10.450 -7.697 2.388 1.00 0.00 H new ATOM 0 HA ASN A 34 11.163 -5.583 2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 34 13.209 -7.065 3.344 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.914 -6.377 1.895 1.00 0.00 H new ATOM 0 HD21 ASN A 34 14.399 -3.118 3.314 1.00 0.00 H new ATOM 0 HD22 ASN A 34 14.398 -4.076 1.829 1.00 0.00 H new ATOM 554 N ALA A 35 10.653 -5.576 -0.074 1.00 0.00 N ATOM 555 CA ALA A 35 10.367 -4.943 -1.357 1.00 0.00 C ATOM 556 C ALA A 35 9.372 -3.811 -1.130 1.00 0.00 C ATOM 557 O ALA A 35 8.912 -3.577 -0.015 1.00 0.00 O ATOM 558 CB ALA A 35 9.793 -5.957 -2.362 1.00 0.00 C ATOM 0 H ALA A 35 9.947 -6.266 0.181 1.00 0.00 H new ATOM 0 HA ALA A 35 11.294 -4.552 -1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.590 -5.456 -3.309 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.514 -6.758 -2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.867 -6.376 -1.967 1.00 0.00 H new ATOM 564 N SER A 36 9.010 -3.111 -2.193 1.00 0.00 N ATOM 565 CA SER A 36 8.071 -2.017 -2.176 1.00 0.00 C ATOM 566 C SER A 36 7.619 -1.748 -3.609 1.00 0.00 C ATOM 567 O SER A 36 8.264 -2.200 -4.562 1.00 0.00 O ATOM 568 CB SER A 36 8.713 -0.801 -1.470 1.00 0.00 C ATOM 569 OG SER A 36 9.059 0.267 -2.323 1.00 0.00 O ATOM 0 H SER A 36 9.380 -3.302 -3.124 1.00 0.00 H new ATOM 0 HA SER A 36 7.175 -2.254 -1.602 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.021 -0.432 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.610 -1.134 -0.947 1.00 0.00 H new ATOM 0 HG SER A 36 9.455 0.992 -1.796 1.00 0.00 H new ATOM 575 N GLN A 37 6.503 -1.041 -3.761 1.00 0.00 N ATOM 576 CA GLN A 37 5.943 -0.660 -5.043 1.00 0.00 C ATOM 577 C GLN A 37 4.947 0.481 -4.807 1.00 0.00 C ATOM 578 O GLN A 37 4.653 0.850 -3.671 1.00 0.00 O ATOM 579 CB GLN A 37 5.262 -1.872 -5.714 1.00 0.00 C ATOM 580 CG GLN A 37 5.928 -2.315 -7.023 1.00 0.00 C ATOM 581 CD GLN A 37 5.615 -1.400 -8.207 1.00 0.00 C ATOM 582 OE1 GLN A 37 4.748 -0.531 -8.144 1.00 0.00 O ATOM 583 NE2 GLN A 37 6.307 -1.592 -9.308 1.00 0.00 N ATOM 0 H GLN A 37 5.951 -0.710 -2.969 1.00 0.00 H new ATOM 0 HA GLN A 37 6.730 -0.321 -5.717 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.263 -2.709 -5.016 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.219 -1.625 -5.914 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.008 -2.351 -6.878 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.604 -3.328 -7.261 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.022 -2.318 -9.341 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.129 -1.015 -10.130 1.00 0.00 H new ATOM 592 N TRP A 38 4.488 1.101 -5.883 1.00 0.00 N ATOM 593 CA TRP A 38 3.521 2.188 -5.904 1.00 0.00 C ATOM 594 C TRP A 38 2.169 1.674 -6.395 1.00 0.00 C ATOM 595 O TRP A 38 1.127 2.219 -6.029 1.00 0.00 O ATOM 596 CB TRP A 38 4.043 3.329 -6.775 1.00 0.00 C ATOM 597 CG TRP A 38 5.453 3.734 -6.474 1.00 0.00 C ATOM 598 CD1 TRP A 38 6.556 3.120 -6.954 1.00 0.00 C ATOM 599 CD2 TRP A 38 5.935 4.758 -5.557 1.00 0.00 C ATOM 600 NE1 TRP A 38 7.686 3.754 -6.479 1.00 0.00 N ATOM 601 CE2 TRP A 38 7.361 4.759 -5.595 1.00 0.00 C ATOM 602 CE3 TRP A 38 5.314 5.646 -4.653 1.00 0.00 C ATOM 603 CZ2 TRP A 38 8.130 5.627 -4.807 1.00 0.00 C ATOM 604 CZ3 TRP A 38 6.077 6.490 -3.828 1.00 0.00 C ATOM 605 CH2 TRP A 38 7.477 6.496 -3.921 1.00 0.00 C ATOM 0 H TRP A 38 4.799 0.844 -6.820 1.00 0.00 H new ATOM 0 HA TRP A 38 3.382 2.575 -4.895 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.978 3.032 -7.822 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.393 4.195 -6.648 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.554 2.262 -7.610 1.00 0.00 H new ATOM 0 HE1 TRP A 38 8.639 3.510 -6.748 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.236 5.677 -4.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.207 5.626 -4.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.583 7.137 -3.119 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.054 7.172 -3.308 1.00 0.00 H new ATOM 616 N GLU A 39 2.171 0.655 -7.251 1.00 0.00 N ATOM 617 CA GLU A 39 0.983 0.025 -7.811 1.00 0.00 C ATOM 618 C GLU A 39 0.601 -1.117 -6.871 1.00 0.00 C ATOM 619 O GLU A 39 1.475 -1.715 -6.236 1.00 0.00 O ATOM 620 CB GLU A 39 1.285 -0.451 -9.238 1.00 0.00 C ATOM 621 CG GLU A 39 1.529 0.766 -10.141 1.00 0.00 C ATOM 622 CD GLU A 39 1.909 0.382 -11.566 1.00 0.00 C ATOM 623 OE1 GLU A 39 3.102 0.120 -11.818 1.00 0.00 O ATOM 624 OE2 GLU A 39 1.047 0.424 -12.473 1.00 0.00 O ATOM 0 H GLU A 39 3.036 0.230 -7.585 1.00 0.00 H new ATOM 0 HA GLU A 39 0.142 0.715 -7.888 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.161 -1.100 -9.239 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.452 -1.040 -9.621 1.00 0.00 H new ATOM 0 HG2 GLU A 39 0.629 1.381 -10.164 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.322 1.377 -9.711 1.00 0.00 H new ATOM 631 N ARG A 40 -0.694 -1.419 -6.762 1.00 0.00 N ATOM 632 CA ARG A 40 -1.194 -2.462 -5.883 1.00 0.00 C ATOM 633 C ARG A 40 -0.551 -3.828 -6.127 1.00 0.00 C ATOM 634 O ARG A 40 -0.477 -4.266 -7.277 1.00 0.00 O ATOM 635 CB ARG A 40 -2.710 -2.582 -6.020 1.00 0.00 C ATOM 636 CG ARG A 40 -3.397 -1.532 -5.147 1.00 0.00 C ATOM 637 CD ARG A 40 -4.904 -1.616 -5.336 1.00 0.00 C ATOM 638 NE ARG A 40 -5.362 -1.098 -6.628 1.00 0.00 N ATOM 639 CZ ARG A 40 -6.657 -0.941 -6.932 1.00 0.00 C ATOM 640 NH1 ARG A 40 -7.601 -1.390 -6.105 1.00 0.00 N ATOM 641 NH2 ARG A 40 -6.999 -0.332 -8.058 1.00 0.00 N ATOM 0 H ARG A 40 -1.425 -0.940 -7.287 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.924 -2.161 -4.871 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.001 -2.448 -7.062 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.033 -3.580 -5.725 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.142 -1.693 -4.099 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.042 -0.536 -5.412 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.217 -2.656 -5.239 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.394 -1.060 -4.537 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.663 -0.846 -7.327 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.339 -1.856 -5.236 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.586 -1.268 -6.341 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.277 0.015 -8.690 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.984 -0.210 -8.293 1.00 0.00 H new ATOM 655 N PRO A 41 -0.089 -4.499 -5.064 1.00 0.00 N ATOM 656 CA PRO A 41 0.517 -5.815 -5.139 1.00 0.00 C ATOM 657 C PRO A 41 -0.560 -6.904 -5.120 1.00 0.00 C ATOM 658 O PRO A 41 -1.760 -6.635 -5.128 1.00 0.00 O ATOM 659 CB PRO A 41 1.372 -5.918 -3.878 1.00 0.00 C ATOM 660 CG PRO A 41 0.647 -5.035 -2.865 1.00 0.00 C ATOM 661 CD PRO A 41 -0.142 -4.033 -3.689 1.00 0.00 C ATOM 0 HA PRO A 41 1.094 -5.947 -6.054 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.445 -6.948 -3.529 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.389 -5.569 -4.056 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.013 -5.627 -2.230 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.355 -4.531 -2.207 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.173 -3.969 -3.340 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.287 -3.035 -3.601 1.00 0.00 H new ATOM 669 N SER A 42 -0.102 -8.149 -5.068 1.00 0.00 N ATOM 670 CA SER A 42 -0.870 -9.358 -5.006 1.00 0.00 C ATOM 671 C SER A 42 0.001 -10.312 -4.191 1.00 0.00 C ATOM 672 O SER A 42 1.207 -10.459 -4.419 1.00 0.00 O ATOM 673 CB SER A 42 -1.180 -9.858 -6.417 1.00 0.00 C ATOM 674 OG SER A 42 -1.868 -11.094 -6.383 1.00 0.00 O ATOM 0 H SER A 42 0.900 -8.340 -5.069 1.00 0.00 H new ATOM 0 HA SER A 42 -1.847 -9.241 -4.538 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.783 -9.118 -6.944 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.252 -9.971 -6.978 1.00 0.00 H new ATOM 0 HG SER A 42 -2.055 -11.390 -7.298 1.00 0.00 H new