USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 251 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 33 THR OG1 : rot 91:sc= 0.158 USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 1.15 USER MOD Set 1.3: A 37 HIS :FLIP no HD1:sc= -1.24 F(o=-2.1!,f=0.066) USER MOD Single : A 17 SER OG : rot 1:sc= 0.146 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00292 USER MOD Single : A 22 MET CE :methyl 147:sc= -0.438 (180deg=-1.55!) USER MOD Single : A 26 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.251) USER MOD Single : A 27 TYR OH : rot 30:sc= -0.0237 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -0.241 X(o=-0.24,f=0.055) USER MOD Single : A 32 ASN : amide:sc= 0.241 K(o=0.24,f=-1.7!) USER MOD Single : A 34 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.59) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 40 HIS : no HD1:sc= -9.04! C(o=-9!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 11 -0.636 -9.587 -0.553 1.00 0.00 N ATOM 113 CA PRO A 11 -0.190 -9.952 0.795 1.00 0.00 C ATOM 114 C PRO A 11 0.931 -9.049 1.300 1.00 0.00 C ATOM 115 O PRO A 11 2.108 -9.402 1.221 1.00 0.00 O ATOM 116 CB PRO A 11 0.315 -11.386 0.625 1.00 0.00 C ATOM 117 CG PRO A 11 0.699 -11.485 -0.811 1.00 0.00 C ATOM 118 CD PRO A 11 -0.254 -10.594 -1.557 1.00 0.00 C ATOM 0 HA PRO A 11 -0.989 -9.851 1.530 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.165 -11.586 1.277 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.459 -12.111 0.879 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.730 -11.166 -0.962 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.628 -12.514 -1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.220 -10.136 -2.425 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.120 -11.147 -1.921 1.00 0.00 H new ATOM 126 N LEU A 12 0.557 -7.884 1.818 1.00 0.00 N ATOM 127 CA LEU A 12 1.532 -6.930 2.336 1.00 0.00 C ATOM 128 C LEU A 12 2.545 -7.624 3.242 1.00 0.00 C ATOM 129 O LEU A 12 2.229 -8.581 3.948 1.00 0.00 O ATOM 130 CB LEU A 12 0.824 -5.815 3.106 1.00 0.00 C ATOM 131 CG LEU A 12 0.013 -4.829 2.264 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.939 -4.031 3.143 1.00 0.00 C ATOM 133 CD2 LEU A 12 0.939 -3.897 1.495 1.00 0.00 C ATOM 0 H LEU A 12 -0.413 -7.577 1.890 1.00 0.00 H new ATOM 0 HA LEU A 12 2.065 -6.497 1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.157 -6.272 3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.573 -5.254 3.665 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.579 -5.396 1.545 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.507 -3.335 2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.625 -4.711 3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.368 -3.474 3.886 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.345 -3.202 0.901 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.557 -3.338 2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.579 -4.483 0.835 1.00 0.00 H new ATOM 145 N PRO A 13 3.792 -7.130 3.223 1.00 0.00 N ATOM 146 CA PRO A 13 4.876 -7.686 4.037 1.00 0.00 C ATOM 147 C PRO A 13 4.684 -7.408 5.525 1.00 0.00 C ATOM 148 O PRO A 13 3.841 -6.605 5.927 1.00 0.00 O ATOM 149 CB PRO A 13 6.119 -6.963 3.515 1.00 0.00 C ATOM 150 CG PRO A 13 5.605 -5.683 2.951 1.00 0.00 C ATOM 151 CD PRO A 13 4.239 -5.991 2.403 1.00 0.00 C ATOM 0 HA PRO A 13 4.932 -8.771 3.955 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.837 -6.783 4.315 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.630 -7.553 2.755 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.552 -4.911 3.719 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.264 -5.309 2.168 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.566 -5.139 2.498 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.279 -6.249 1.345 1.00 0.00 H new ATOM 159 N PRO A 14 5.483 -8.085 6.362 1.00 0.00 N ATOM 160 CA PRO A 14 5.421 -7.926 7.818 1.00 0.00 C ATOM 161 C PRO A 14 5.931 -6.564 8.275 1.00 0.00 C ATOM 162 O PRO A 14 7.133 -6.302 8.256 1.00 0.00 O ATOM 163 CB PRO A 14 6.333 -9.041 8.336 1.00 0.00 C ATOM 164 CG PRO A 14 7.282 -9.303 7.220 1.00 0.00 C ATOM 165 CD PRO A 14 6.510 -9.057 5.953 1.00 0.00 C ATOM 0 HA PRO A 14 4.399 -7.985 8.191 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.860 -8.734 9.240 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.762 -9.935 8.588 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.149 -8.645 7.283 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.655 -10.327 7.257 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.149 -8.659 5.164 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.064 -9.975 5.569 1.00 0.00 H new ATOM 173 N GLY A 15 5.010 -5.699 8.688 1.00 0.00 N ATOM 174 CA GLY A 15 5.387 -4.374 9.144 1.00 0.00 C ATOM 175 C GLY A 15 4.629 -3.275 8.426 1.00 0.00 C ATOM 176 O GLY A 15 4.623 -2.126 8.868 1.00 0.00 O ATOM 0 H GLY A 15 4.009 -5.892 8.715 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.204 -4.297 10.216 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.457 -4.232 8.992 1.00 0.00 H new ATOM 180 N TRP A 16 3.991 -3.627 7.316 1.00 0.00 N ATOM 181 CA TRP A 16 3.228 -2.661 6.534 1.00 0.00 C ATOM 182 C TRP A 16 1.753 -2.692 6.919 1.00 0.00 C ATOM 183 O TRP A 16 1.257 -3.696 7.430 1.00 0.00 O ATOM 184 CB TRP A 16 3.384 -2.947 5.039 1.00 0.00 C ATOM 185 CG TRP A 16 4.699 -2.494 4.482 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.940 -2.921 4.859 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.904 -1.526 3.447 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.904 -2.276 4.122 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.294 -1.416 3.249 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.048 -0.742 2.668 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.844 -0.553 2.305 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.596 0.114 1.732 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.983 0.203 1.556 1.00 0.00 C ATOM 0 H TRP A 16 3.987 -4.574 6.937 1.00 0.00 H new ATOM 0 HA TRP A 16 3.619 -1.667 6.749 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.275 -4.018 4.868 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.578 -2.453 4.496 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.135 -3.658 5.624 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.910 -2.415 4.211 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.977 -0.804 2.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.913 -0.482 2.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.944 0.725 1.126 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.381 0.881 0.815 1.00 0.00 H new ATOM 204 N SER A 17 1.057 -1.587 6.671 1.00 0.00 N ATOM 205 CA SER A 17 -0.360 -1.487 6.997 1.00 0.00 C ATOM 206 C SER A 17 -1.059 -0.490 6.079 1.00 0.00 C ATOM 207 O SER A 17 -0.641 0.663 5.963 1.00 0.00 O ATOM 208 CB SER A 17 -0.543 -1.069 8.456 1.00 0.00 C ATOM 209 OG SER A 17 -0.057 -2.067 9.338 1.00 0.00 O ATOM 0 H SER A 17 1.452 -0.748 6.245 1.00 0.00 H new ATOM 0 HA SER A 17 -0.811 -2.469 6.850 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.017 -0.132 8.638 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.599 -0.886 8.655 1.00 0.00 H new ATOM 0 HG SER A 17 0.314 -2.810 8.818 1.00 0.00 H new ATOM 215 N VAL A 18 -2.127 -0.941 5.427 1.00 0.00 N ATOM 216 CA VAL A 18 -2.885 -0.089 4.519 1.00 0.00 C ATOM 217 C VAL A 18 -4.032 0.605 5.246 1.00 0.00 C ATOM 218 O VAL A 18 -4.568 0.081 6.223 1.00 0.00 O ATOM 219 CB VAL A 18 -3.454 -0.895 3.336 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.519 -1.868 3.817 1.00 0.00 C ATOM 221 CG2 VAL A 18 -4.013 0.041 2.275 1.00 0.00 C ATOM 0 H VAL A 18 -2.486 -1.892 5.511 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.193 0.662 4.137 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.645 -1.472 2.888 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.910 -2.429 2.968 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.082 -2.559 4.538 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.330 -1.315 4.291 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.411 -0.545 1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.810 0.646 2.707 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.219 0.693 1.910 1.00 0.00 H new ATOM 231 N ASP A 19 -4.404 1.785 4.762 1.00 0.00 N ATOM 232 CA ASP A 19 -5.489 2.550 5.365 1.00 0.00 C ATOM 233 C ASP A 19 -6.103 3.512 4.352 1.00 0.00 C ATOM 234 O ASP A 19 -5.397 4.101 3.534 1.00 0.00 O ATOM 235 CB ASP A 19 -4.980 3.326 6.581 1.00 0.00 C ATOM 236 CG ASP A 19 -5.090 2.526 7.865 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.164 2.569 8.501 1.00 0.00 O ATOM 238 OD2 ASP A 19 -4.101 1.858 8.234 1.00 0.00 O ATOM 0 H ASP A 19 -3.970 2.232 3.954 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.259 1.850 5.688 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.939 3.607 6.419 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.548 4.251 6.682 1.00 0.00 H new ATOM 243 N TRP A 20 -7.421 3.665 4.414 1.00 0.00 N ATOM 244 CA TRP A 20 -8.130 4.555 3.502 1.00 0.00 C ATOM 245 C TRP A 20 -8.319 5.934 4.124 1.00 0.00 C ATOM 246 O TRP A 20 -8.770 6.056 5.264 1.00 0.00 O ATOM 247 CB TRP A 20 -9.488 3.960 3.128 1.00 0.00 C ATOM 248 CG TRP A 20 -9.387 2.776 2.214 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.422 2.788 0.850 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.236 1.406 2.602 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.302 1.509 0.364 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.186 0.642 1.419 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.136 0.749 3.832 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -9.041 -0.742 1.433 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.994 -0.625 3.844 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.946 -1.359 2.651 1.00 0.00 C ATOM 0 H TRP A 20 -8.020 3.185 5.086 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.528 4.664 2.600 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.010 3.664 4.038 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.094 4.729 2.649 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.529 3.674 0.241 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.300 1.247 -0.622 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.169 1.306 4.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -9.005 -1.309 0.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.919 -1.143 4.789 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.832 -2.432 2.694 1.00 0.00 H new ATOM 267 N THR A 21 -7.973 6.972 3.369 1.00 0.00 N ATOM 268 CA THR A 21 -8.105 8.343 3.847 1.00 0.00 C ATOM 269 C THR A 21 -9.540 8.839 3.709 1.00 0.00 C ATOM 270 O THR A 21 -10.354 8.225 3.020 1.00 0.00 O ATOM 271 CB THR A 21 -7.168 9.297 3.082 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.530 9.332 1.696 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.718 8.859 3.221 1.00 0.00 C ATOM 0 H THR A 21 -7.599 6.889 2.424 1.00 0.00 H new ATOM 0 HA THR A 21 -7.826 8.338 4.901 1.00 0.00 H new ATOM 0 HB THR A 21 -7.272 10.294 3.510 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.931 9.942 1.217 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.076 9.548 2.672 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.437 8.861 4.274 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.601 7.854 2.816 1.00 0.00 H new ATOM 281 N MET A 22 -9.842 9.952 4.368 1.00 0.00 N ATOM 282 CA MET A 22 -11.179 10.531 4.317 1.00 0.00 C ATOM 283 C MET A 22 -11.722 10.522 2.891 1.00 0.00 C ATOM 284 O MET A 22 -12.767 9.931 2.618 1.00 0.00 O ATOM 285 CB MET A 22 -11.160 11.962 4.858 1.00 0.00 C ATOM 286 CG MET A 22 -11.154 12.037 6.376 1.00 0.00 C ATOM 287 SD MET A 22 -11.843 13.582 6.998 1.00 0.00 S ATOM 288 CE MET A 22 -13.487 13.531 6.289 1.00 0.00 C ATOM 0 H MET A 22 -9.179 10.471 4.944 1.00 0.00 H new ATOM 0 HA MET A 22 -11.834 9.923 4.941 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.279 12.476 4.473 1.00 0.00 H new ATOM 0 HB3 MET A 22 -12.031 12.497 4.479 1.00 0.00 H new ATOM 0 HG2 MET A 22 -11.725 11.201 6.779 1.00 0.00 H new ATOM 0 HG3 MET A 22 -10.131 11.928 6.737 1.00 0.00 H new ATOM 0 HE1 MET A 22 -14.191 14.011 6.968 1.00 0.00 H new ATOM 0 HE2 MET A 22 -13.488 14.057 5.334 1.00 0.00 H new ATOM 0 HE3 MET A 22 -13.784 12.494 6.132 1.00 0.00 H new ATOM 298 N ARG A 23 -11.004 11.179 1.986 1.00 0.00 N ATOM 299 CA ARG A 23 -11.415 11.247 0.589 1.00 0.00 C ATOM 300 C ARG A 23 -11.846 9.875 0.081 1.00 0.00 C ATOM 301 O ARG A 23 -12.909 9.730 -0.522 1.00 0.00 O ATOM 302 CB ARG A 23 -10.273 11.786 -0.276 1.00 0.00 C ATOM 303 CG ARG A 23 -10.093 13.292 -0.177 1.00 0.00 C ATOM 304 CD ARG A 23 -9.229 13.674 1.013 1.00 0.00 C ATOM 305 NE ARG A 23 -10.024 13.894 2.219 1.00 0.00 N ATOM 306 CZ ARG A 23 -9.599 14.598 3.261 1.00 0.00 C ATOM 307 NH1 ARG A 23 -8.393 15.150 3.246 1.00 0.00 N ATOM 308 NH2 ARG A 23 -10.380 14.753 4.323 1.00 0.00 N ATOM 0 H ARG A 23 -10.136 11.671 2.195 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.266 11.925 0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.344 11.297 0.018 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.459 11.518 -1.316 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.637 13.666 -1.094 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.068 13.771 -0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.499 12.886 1.199 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.668 14.579 0.778 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.957 13.484 2.263 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.789 15.034 2.432 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.069 15.690 4.048 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.308 14.331 4.339 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.052 15.294 5.123 1.00 0.00 H new ATOM 322 N GLY A 24 -11.013 8.868 0.329 1.00 0.00 N ATOM 323 CA GLY A 24 -11.325 7.521 -0.110 1.00 0.00 C ATOM 324 C GLY A 24 -10.174 6.870 -0.851 1.00 0.00 C ATOM 325 O GLY A 24 -10.382 5.986 -1.681 1.00 0.00 O ATOM 0 H GLY A 24 -10.127 8.962 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.587 6.912 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.201 7.547 -0.758 1.00 0.00 H new ATOM 329 N ARG A 25 -8.956 7.311 -0.552 1.00 0.00 N ATOM 330 CA ARG A 25 -7.767 6.768 -1.198 1.00 0.00 C ATOM 331 C ARG A 25 -7.076 5.748 -0.296 1.00 0.00 C ATOM 332 O ARG A 25 -6.972 5.944 0.914 1.00 0.00 O ATOM 333 CB ARG A 25 -6.794 7.894 -1.551 1.00 0.00 C ATOM 334 CG ARG A 25 -7.129 8.603 -2.854 1.00 0.00 C ATOM 335 CD ARG A 25 -6.425 9.946 -2.954 1.00 0.00 C ATOM 336 NE ARG A 25 -6.603 10.562 -4.267 1.00 0.00 N ATOM 337 CZ ARG A 25 -5.767 11.457 -4.778 1.00 0.00 C ATOM 338 NH1 ARG A 25 -4.698 11.839 -4.092 1.00 0.00 N ATOM 339 NH2 ARG A 25 -5.997 11.971 -5.979 1.00 0.00 N ATOM 0 H ARG A 25 -8.767 8.043 0.133 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.079 6.266 -2.114 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.787 8.624 -0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.786 7.484 -1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.838 7.975 -3.696 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.207 8.750 -2.923 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.810 10.615 -2.185 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.361 9.813 -2.757 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.415 10.289 -4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.517 11.445 -3.169 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.057 12.527 -4.488 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.817 11.678 -6.510 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.354 12.659 -6.371 1.00 0.00 H new ATOM 353 N LYS A 26 -6.608 4.659 -0.895 1.00 0.00 N ATOM 354 CA LYS A 26 -5.926 3.608 -0.149 1.00 0.00 C ATOM 355 C LYS A 26 -4.413 3.791 -0.210 1.00 0.00 C ATOM 356 O LYS A 26 -3.819 3.777 -1.288 1.00 0.00 O ATOM 357 CB LYS A 26 -6.307 2.233 -0.702 1.00 0.00 C ATOM 358 CG LYS A 26 -5.653 1.078 0.037 1.00 0.00 C ATOM 359 CD LYS A 26 -5.443 -0.119 -0.875 1.00 0.00 C ATOM 360 CE LYS A 26 -6.644 -1.054 -0.852 1.00 0.00 C ATOM 361 NZ LYS A 26 -7.700 -0.623 -1.809 1.00 0.00 N ATOM 0 H LYS A 26 -6.688 4.481 -1.896 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.240 3.674 0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.390 2.118 -0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.029 2.184 -1.755 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.694 1.401 0.442 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.275 0.787 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.268 0.225 -1.894 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.551 -0.663 -0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.322 -2.066 -1.098 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.059 -1.088 0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.613 -0.561 -1.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.454 0.309 -2.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.772 -1.315 -2.582 1.00 0.00 H new ATOM 375 N TYR A 27 -3.796 3.960 0.954 1.00 0.00 N ATOM 376 CA TYR A 27 -2.352 4.147 1.033 1.00 0.00 C ATOM 377 C TYR A 27 -1.723 3.138 1.989 1.00 0.00 C ATOM 378 O TYR A 27 -2.338 2.738 2.979 1.00 0.00 O ATOM 379 CB TYR A 27 -2.024 5.570 1.488 1.00 0.00 C ATOM 380 CG TYR A 27 -2.362 5.835 2.938 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.677 6.030 3.341 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.366 5.890 3.905 1.00 0.00 C ATOM 383 CE1 TYR A 27 -3.990 6.273 4.665 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.669 6.131 5.231 1.00 0.00 C ATOM 385 CZ TYR A 27 -2.983 6.323 5.606 1.00 0.00 C ATOM 386 OH TYR A 27 -3.290 6.564 6.925 1.00 0.00 O ATOM 0 H TYR A 27 -4.273 3.971 1.856 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.936 3.986 0.038 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.962 5.757 1.331 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.568 6.277 0.862 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.468 5.991 2.607 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.336 5.742 3.615 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.018 6.423 4.961 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.882 6.169 5.970 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.185 6.215 7.122 1.00 0.00 H new ATOM 396 N TYR A 28 -0.496 2.731 1.687 1.00 0.00 N ATOM 397 CA TYR A 28 0.216 1.768 2.517 1.00 0.00 C ATOM 398 C TYR A 28 1.279 2.459 3.365 1.00 0.00 C ATOM 399 O TYR A 28 2.086 3.237 2.854 1.00 0.00 O ATOM 400 CB TYR A 28 0.865 0.691 1.645 1.00 0.00 C ATOM 401 CG TYR A 28 -0.049 0.156 0.565 1.00 0.00 C ATOM 402 CD1 TYR A 28 -0.913 -0.902 0.820 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.047 0.707 -0.710 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.748 -1.395 -0.163 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.880 0.221 -1.700 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.730 -0.829 -1.421 1.00 0.00 C ATOM 407 OH TYR A 28 -2.559 -1.317 -2.404 1.00 0.00 O ATOM 0 H TYR A 28 0.027 3.053 0.873 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.507 1.299 3.184 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.761 1.102 1.180 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.186 -0.135 2.280 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.932 -1.346 1.804 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.617 1.529 -0.932 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.412 -2.219 0.052 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.866 0.661 -2.686 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.423 -0.807 -3.230 1.00 0.00 H new ATOM 417 N ILE A 29 1.274 2.169 4.661 1.00 0.00 N ATOM 418 CA ILE A 29 2.239 2.762 5.580 1.00 0.00 C ATOM 419 C ILE A 29 3.351 1.775 5.920 1.00 0.00 C ATOM 420 O ILE A 29 3.096 0.596 6.167 1.00 0.00 O ATOM 421 CB ILE A 29 1.563 3.225 6.883 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.444 4.222 6.577 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.590 3.845 7.820 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.688 4.188 7.580 1.00 0.00 C ATOM 0 H ILE A 29 0.613 1.527 5.099 1.00 0.00 H new ATOM 0 HA ILE A 29 2.667 3.628 5.075 1.00 0.00 H new ATOM 0 HB ILE A 29 1.125 2.357 7.376 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.863 5.228 6.548 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.045 4.014 5.584 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.098 4.168 8.737 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.356 3.107 8.060 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.053 4.704 7.335 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.445 4.921 7.300 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.133 3.193 7.593 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.303 4.426 8.572 1.00 0.00 H new ATOM 436 N ASP A 30 4.586 2.267 5.933 1.00 0.00 N ATOM 437 CA ASP A 30 5.738 1.429 6.245 1.00 0.00 C ATOM 438 C ASP A 30 6.269 1.737 7.642 1.00 0.00 C ATOM 439 O ASP A 30 6.854 2.796 7.876 1.00 0.00 O ATOM 440 CB ASP A 30 6.843 1.636 5.208 1.00 0.00 C ATOM 441 CG ASP A 30 7.818 0.478 5.163 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.883 -0.284 6.151 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.518 0.331 4.139 1.00 0.00 O ATOM 0 H ASP A 30 4.814 3.240 5.731 1.00 0.00 H new ATOM 0 HA ASP A 30 5.418 0.388 6.218 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.394 1.767 4.224 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.384 2.554 5.436 1.00 0.00 H new ATOM 448 N HIS A 31 6.062 0.806 8.567 1.00 0.00 N ATOM 449 CA HIS A 31 6.520 0.977 9.942 1.00 0.00 C ATOM 450 C HIS A 31 8.006 0.653 10.063 1.00 0.00 C ATOM 451 O HIS A 31 8.671 1.087 11.003 1.00 0.00 O ATOM 452 CB HIS A 31 5.713 0.087 10.886 1.00 0.00 C ATOM 453 CG HIS A 31 4.282 0.505 11.028 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.894 1.635 11.717 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.144 -0.060 10.562 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.577 1.745 11.671 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.098 0.729 10.976 1.00 0.00 N ATOM 0 H HIS A 31 5.580 -0.075 8.390 1.00 0.00 H new ATOM 0 HA HIS A 31 6.369 2.020 10.222 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.748 -0.940 10.522 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.184 0.093 11.869 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.071 -0.963 9.974 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.992 2.532 12.125 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.112 0.558 10.779 1.00 0.00 H new ATOM 465 N ASN A 32 8.521 -0.112 9.105 1.00 0.00 N ATOM 466 CA ASN A 32 9.928 -0.495 9.106 1.00 0.00 C ATOM 467 C ASN A 32 10.807 0.663 8.643 1.00 0.00 C ATOM 468 O ASN A 32 11.925 0.841 9.128 1.00 0.00 O ATOM 469 CB ASN A 32 10.148 -1.710 8.203 1.00 0.00 C ATOM 470 CG ASN A 32 9.019 -2.718 8.306 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.868 -3.397 9.322 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.219 -2.819 7.250 1.00 0.00 N ATOM 0 H ASN A 32 7.985 -0.479 8.319 1.00 0.00 H new ATOM 0 HA ASN A 32 10.208 -0.755 10.127 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.243 -1.379 7.169 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.088 -2.193 8.470 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.442 -3.480 7.260 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.382 -2.236 6.429 1.00 0.00 H new ATOM 479 N THR A 33 10.294 1.448 7.701 1.00 0.00 N ATOM 480 CA THR A 33 11.032 2.588 7.172 1.00 0.00 C ATOM 481 C THR A 33 10.378 3.904 7.580 1.00 0.00 C ATOM 482 O THR A 33 10.987 4.967 7.477 1.00 0.00 O ATOM 483 CB THR A 33 11.128 2.530 5.635 1.00 0.00 C ATOM 484 OG1 THR A 33 9.816 2.484 5.064 1.00 0.00 O ATOM 485 CG2 THR A 33 11.925 1.315 5.188 1.00 0.00 C ATOM 0 H THR A 33 9.370 1.315 7.289 1.00 0.00 H new ATOM 0 HA THR A 33 12.036 2.539 7.594 1.00 0.00 H new ATOM 0 HB THR A 33 11.642 3.427 5.291 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.505 3.396 4.885 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.979 1.296 4.100 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.933 1.369 5.600 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.436 0.408 5.543 1.00 0.00 H new ATOM 493 N ASN A 34 9.136 3.823 8.045 1.00 0.00 N ATOM 494 CA ASN A 34 8.400 5.008 8.469 1.00 0.00 C ATOM 495 C ASN A 34 8.041 5.883 7.271 1.00 0.00 C ATOM 496 O ASN A 34 8.188 7.105 7.314 1.00 0.00 O ATOM 497 CB ASN A 34 9.225 5.814 9.475 1.00 0.00 C ATOM 498 CG ASN A 34 9.842 4.939 10.549 1.00 0.00 C ATOM 499 OD1 ASN A 34 9.264 3.927 10.948 1.00 0.00 O ATOM 500 ND2 ASN A 34 11.021 5.325 11.021 1.00 0.00 N ATOM 0 H ASN A 34 8.618 2.949 8.138 1.00 0.00 H new ATOM 0 HA ASN A 34 7.477 4.680 8.947 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.015 6.349 8.948 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.589 6.565 9.943 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.485 4.776 11.744 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.463 6.171 10.660 1.00 0.00 H new ATOM 507 N THR A 35 7.570 5.250 6.202 1.00 0.00 N ATOM 508 CA THR A 35 7.190 5.969 4.993 1.00 0.00 C ATOM 509 C THR A 35 5.943 5.361 4.360 1.00 0.00 C ATOM 510 O THR A 35 5.683 4.166 4.498 1.00 0.00 O ATOM 511 CB THR A 35 8.331 5.967 3.957 1.00 0.00 C ATOM 512 OG1 THR A 35 8.952 4.679 3.916 1.00 0.00 O ATOM 513 CG2 THR A 35 9.369 7.027 4.294 1.00 0.00 C ATOM 0 H THR A 35 7.442 4.239 6.149 1.00 0.00 H new ATOM 0 HA THR A 35 6.979 6.997 5.289 1.00 0.00 H new ATOM 0 HB THR A 35 7.906 6.196 2.980 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.675 4.685 3.255 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.165 7.007 3.549 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.898 8.010 4.295 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.789 6.825 5.279 1.00 0.00 H new ATOM 521 N THR A 36 5.174 6.193 3.663 1.00 0.00 N ATOM 522 CA THR A 36 3.954 5.738 3.009 1.00 0.00 C ATOM 523 C THR A 36 4.143 5.641 1.499 1.00 0.00 C ATOM 524 O THR A 36 4.997 6.317 0.926 1.00 0.00 O ATOM 525 CB THR A 36 2.771 6.678 3.308 1.00 0.00 C ATOM 526 OG1 THR A 36 3.205 8.041 3.254 1.00 0.00 O ATOM 527 CG2 THR A 36 2.178 6.383 4.678 1.00 0.00 C ATOM 0 H THR A 36 5.375 7.185 3.537 1.00 0.00 H new ATOM 0 HA THR A 36 3.732 4.749 3.409 1.00 0.00 H new ATOM 0 HB THR A 36 2.002 6.511 2.554 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.448 8.633 3.443 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.344 7.059 4.867 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.823 5.353 4.707 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.941 6.525 5.443 1.00 0.00 H new ATOM 535 N HIS A 37 3.339 4.796 0.860 1.00 0.00 N ATOM 536 CA HIS A 37 3.417 4.612 -0.584 1.00 0.00 C ATOM 537 C HIS A 37 2.024 4.473 -1.191 1.00 0.00 C ATOM 538 O HIS A 37 1.227 3.643 -0.753 1.00 0.00 O ATOM 539 CB HIS A 37 4.257 3.378 -0.919 1.00 0.00 C ATOM 540 CG HIS A 37 5.616 3.390 -0.289 1.00 0.00 C ATOM 541 ND1 HIS A 37 5.989 3.379 1.012 1.00 0.00 N flip ATOM 542 CD2 HIS A 37 6.784 3.420 -1.021 1.00 0.00 C flip ATOM 543 CE1 HIS A 37 7.362 3.400 1.042 1.00 0.00 C flip ATOM 544 NE2 HIS A 37 7.817 3.424 -0.197 1.00 0.00 N flip ATOM 0 H HIS A 37 2.627 4.229 1.320 1.00 0.00 H new ATOM 0 HA HIS A 37 3.894 5.494 -1.011 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.723 2.485 -0.594 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.368 3.307 -2.001 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.845 3.437 -2.099 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.971 3.397 1.934 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.799 3.442 -0.472 1.00 0.00 H new ATOM 552 N TRP A 38 1.739 5.290 -2.198 1.00 0.00 N ATOM 553 CA TRP A 38 0.440 5.259 -2.863 1.00 0.00 C ATOM 554 C TRP A 38 0.178 3.890 -3.479 1.00 0.00 C ATOM 555 O TRP A 38 -0.932 3.366 -3.400 1.00 0.00 O ATOM 556 CB TRP A 38 0.372 6.340 -3.942 1.00 0.00 C ATOM 557 CG TRP A 38 0.159 7.718 -3.391 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.949 8.813 -3.597 1.00 0.00 C ATOM 559 CD2 TRP A 38 -0.911 8.146 -2.543 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.433 9.896 -2.927 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.708 9.513 -2.273 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.022 7.507 -1.985 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.575 10.250 -1.470 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.881 8.240 -1.189 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.654 9.600 -0.937 1.00 0.00 C ATOM 0 H TRP A 38 2.388 5.982 -2.572 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.329 5.453 -2.116 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.297 6.326 -4.519 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.438 6.104 -4.632 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.846 8.826 -4.198 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.835 10.834 -2.918 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.206 6.459 -2.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.401 11.298 -1.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.743 7.756 -0.753 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.344 10.145 -0.310 1.00 0.00 H new ATOM 576 N SER A 39 1.208 3.315 -4.094 1.00 0.00 N ATOM 577 CA SER A 39 1.086 2.007 -4.728 1.00 0.00 C ATOM 578 C SER A 39 1.702 0.921 -3.852 1.00 0.00 C ATOM 579 O SER A 39 2.566 1.194 -3.017 1.00 0.00 O ATOM 580 CB SER A 39 1.763 2.017 -6.100 1.00 0.00 C ATOM 581 OG SER A 39 2.952 2.786 -6.076 1.00 0.00 O ATOM 0 H SER A 39 2.135 3.734 -4.166 1.00 0.00 H new ATOM 0 HA SER A 39 0.026 1.789 -4.856 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.993 0.996 -6.403 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.078 2.424 -6.844 1.00 0.00 H new ATOM 0 HG SER A 39 3.367 2.775 -6.964 1.00 0.00 H new ATOM 587 N HIS A 40 1.252 -0.315 -4.048 1.00 0.00 N ATOM 588 CA HIS A 40 1.758 -1.445 -3.276 1.00 0.00 C ATOM 589 C HIS A 40 3.275 -1.550 -3.401 1.00 0.00 C ATOM 590 O HIS A 40 3.852 -1.338 -4.467 1.00 0.00 O ATOM 591 CB HIS A 40 1.105 -2.745 -3.748 1.00 0.00 C ATOM 592 CG HIS A 40 0.973 -3.774 -2.669 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.929 -4.737 -2.426 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.011 -3.987 -1.764 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.538 -5.498 -1.419 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.364 -5.064 -1.000 1.00 0.00 N ATOM 0 H HIS A 40 0.538 -0.559 -4.735 1.00 0.00 H new ATOM 0 HA HIS A 40 1.507 -1.281 -2.228 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.116 -2.521 -4.148 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.693 -3.161 -4.566 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.922 -3.416 -1.662 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.086 -6.333 -1.009 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.177 -5.464 -0.233 1.00 0.00 H new ATOM 604 N PRO A 41 3.938 -1.884 -2.283 1.00 0.00 N ATOM 605 CA PRO A 41 5.397 -2.024 -2.240 1.00 0.00 C ATOM 606 C PRO A 41 5.884 -3.246 -3.013 1.00 0.00 C ATOM 607 O PRO A 41 7.067 -3.354 -3.340 1.00 0.00 O ATOM 608 CB PRO A 41 5.695 -2.183 -0.747 1.00 0.00 C ATOM 609 CG PRO A 41 4.439 -2.737 -0.168 1.00 0.00 C ATOM 610 CD PRO A 41 3.315 -2.151 -0.976 1.00 0.00 C ATOM 0 HA PRO A 41 5.902 -1.175 -2.701 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.538 -2.854 -0.581 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.954 -1.227 -0.291 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.432 -3.826 -0.222 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.344 -2.469 0.884 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.479 -2.845 -1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.927 -1.239 -0.522 1.00 0.00 H new ATOM 618 N LEU A 42 4.967 -4.162 -3.301 1.00 0.00 N ATOM 619 CA LEU A 42 5.303 -5.377 -4.036 1.00 0.00 C ATOM 620 C LEU A 42 5.044 -5.200 -5.528 1.00 0.00 C ATOM 621 O LEU A 42 5.699 -5.826 -6.360 1.00 0.00 O ATOM 622 CB LEU A 42 4.495 -6.561 -3.502 1.00 0.00 C ATOM 623 CG LEU A 42 4.541 -6.778 -1.990 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.744 -8.015 -1.604 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.982 -6.901 -1.514 1.00 0.00 C ATOM 0 H LEU A 42 3.985 -4.087 -3.037 1.00 0.00 H new ATOM 0 HA LEU A 42 6.365 -5.577 -3.892 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.454 -6.428 -3.798 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.852 -7.468 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 42 4.090 -5.913 -1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.788 -8.154 -0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.706 -7.890 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.166 -8.889 -2.100 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.997 -7.055 -0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.457 -7.748 -2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.525 -5.988 -1.758 1.00 0.00 H new