USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 291 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 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -173:sc= -1.04 (180deg=-1.07) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.284 -17.314 -11.513 1.00 0.00 N ATOM 125 CA GLY A 9 0.234 -17.204 -12.875 1.00 0.00 C ATOM 126 C GLY A 9 1.690 -16.752 -12.857 1.00 0.00 C ATOM 127 O GLY A 9 2.455 -17.039 -13.783 1.00 0.00 O ATOM 0 HA2 GLY A 9 0.152 -18.166 -13.381 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.367 -16.493 -13.443 1.00 0.00 H new ATOM 131 N LEU A 10 2.071 -16.044 -11.794 1.00 0.00 N ATOM 132 CA LEU A 10 3.432 -15.559 -11.662 1.00 0.00 C ATOM 133 C LEU A 10 4.415 -16.721 -11.616 1.00 0.00 C ATOM 134 O LEU A 10 5.491 -16.655 -12.204 1.00 0.00 O ATOM 135 CB LEU A 10 3.572 -14.709 -10.394 1.00 0.00 C ATOM 136 CG LEU A 10 5.005 -14.122 -10.296 1.00 0.00 C ATOM 137 CD1 LEU A 10 4.948 -12.708 -9.704 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.892 -14.995 -9.395 1.00 0.00 C ATOM 0 H LEU A 10 1.455 -15.798 -11.019 1.00 0.00 H new ATOM 0 HA LEU A 10 3.660 -14.943 -12.532 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.841 -13.901 -10.407 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.360 -15.317 -9.515 1.00 0.00 H new ATOM 0 HG LEU A 10 5.428 -14.095 -11.300 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.957 -12.301 -9.637 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.340 -12.069 -10.345 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.506 -12.748 -8.708 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.892 -14.564 -9.341 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.462 -15.040 -8.394 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.953 -16.001 -9.809 1.00 0.00 H new ATOM 150 N ILE A 11 4.041 -17.778 -10.904 1.00 0.00 N ATOM 151 CA ILE A 11 4.904 -18.948 -10.774 1.00 0.00 C ATOM 152 C ILE A 11 5.179 -19.554 -12.137 1.00 0.00 C ATOM 153 O ILE A 11 6.311 -19.899 -12.438 1.00 0.00 O ATOM 154 CB ILE A 11 4.237 -19.989 -9.848 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.449 -19.598 -8.382 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.839 -21.383 -10.081 1.00 0.00 C ATOM 157 CD1 ILE A 11 4.074 -18.133 -8.170 1.00 0.00 C ATOM 0 H ILE A 11 3.151 -17.850 -10.410 1.00 0.00 H new ATOM 0 HA ILE A 11 5.854 -18.641 -10.336 1.00 0.00 H new ATOM 0 HB ILE A 11 3.171 -20.013 -10.076 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.843 -20.234 -7.737 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.490 -19.759 -8.101 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.357 -22.103 -9.420 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.680 -21.679 -11.118 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.908 -21.357 -9.871 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.228 -17.866 -7.125 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.699 -17.502 -8.802 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.026 -17.984 -8.432 1.00 0.00 H new ATOM 169 N LEU A 12 4.155 -19.675 -12.954 1.00 0.00 N ATOM 170 CA LEU A 12 4.330 -20.248 -14.272 1.00 0.00 C ATOM 171 C LEU A 12 5.343 -19.441 -15.060 1.00 0.00 C ATOM 172 O LEU A 12 6.241 -20.004 -15.670 1.00 0.00 O ATOM 173 CB LEU A 12 2.994 -20.227 -15.008 1.00 0.00 C ATOM 174 CG LEU A 12 2.195 -21.504 -14.707 1.00 0.00 C ATOM 175 CD1 LEU A 12 2.876 -22.732 -15.346 1.00 0.00 C ATOM 176 CD2 LEU A 12 2.090 -21.691 -13.185 1.00 0.00 C ATOM 0 H LEU A 12 3.202 -19.388 -12.733 1.00 0.00 H new ATOM 0 HA LEU A 12 4.687 -21.273 -14.172 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.419 -19.351 -14.706 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.164 -20.142 -16.081 1.00 0.00 H new ATOM 0 HG LEU A 12 1.196 -21.407 -15.132 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.296 -23.627 -15.122 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.932 -22.596 -16.426 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.882 -22.841 -14.942 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.523 -22.597 -12.968 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.090 -21.778 -12.759 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.582 -20.832 -12.747 1.00 0.00 H new ATOM 188 N ILE A 13 5.203 -18.131 -15.027 1.00 0.00 N ATOM 189 CA ILE A 13 6.137 -17.266 -15.728 1.00 0.00 C ATOM 190 C ILE A 13 7.514 -17.389 -15.108 1.00 0.00 C ATOM 191 O ILE A 13 8.526 -17.384 -15.802 1.00 0.00 O ATOM 192 CB ILE A 13 5.665 -15.804 -15.682 1.00 0.00 C ATOM 193 CG1 ILE A 13 4.570 -15.587 -16.736 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.851 -14.860 -15.944 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.895 -14.231 -16.519 1.00 0.00 C ATOM 0 H ILE A 13 4.459 -17.643 -14.528 1.00 0.00 H new ATOM 0 HA ILE A 13 6.183 -17.577 -16.772 1.00 0.00 H new ATOM 0 HB ILE A 13 5.259 -15.585 -14.694 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.002 -15.631 -17.736 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.830 -16.385 -16.673 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.508 -13.826 -15.910 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.614 -15.014 -15.181 1.00 0.00 H new ATOM 0 HG23 ILE A 13 7.273 -15.070 -16.927 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.120 -14.086 -17.271 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.447 -14.202 -15.526 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.637 -13.437 -16.605 1.00 0.00 H new ATOM 207 N PHE A 14 7.543 -17.435 -13.792 1.00 0.00 N ATOM 208 CA PHE A 14 8.798 -17.496 -13.082 1.00 0.00 C ATOM 209 C PHE A 14 9.606 -18.708 -13.532 1.00 0.00 C ATOM 210 O PHE A 14 10.812 -18.615 -13.749 1.00 0.00 O ATOM 211 CB PHE A 14 8.528 -17.551 -11.581 1.00 0.00 C ATOM 212 CG PHE A 14 9.698 -16.971 -10.814 1.00 0.00 C ATOM 213 CD1 PHE A 14 10.029 -15.619 -10.976 1.00 0.00 C ATOM 214 CD2 PHE A 14 10.451 -17.774 -9.948 1.00 0.00 C ATOM 215 CE1 PHE A 14 11.111 -15.071 -10.277 1.00 0.00 C ATOM 216 CE2 PHE A 14 11.534 -17.223 -9.245 1.00 0.00 C ATOM 217 CZ PHE A 14 11.864 -15.872 -9.411 1.00 0.00 C ATOM 0 H PHE A 14 6.714 -17.431 -13.197 1.00 0.00 H new ATOM 0 HA PHE A 14 9.383 -16.603 -13.304 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.620 -16.995 -11.348 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.358 -18.583 -11.273 1.00 0.00 H new ATOM 0 HD1 PHE A 14 9.448 -14.998 -11.642 1.00 0.00 H new ATOM 0 HD2 PHE A 14 10.199 -18.816 -9.821 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.365 -14.029 -10.406 1.00 0.00 H new ATOM 0 HE2 PHE A 14 12.113 -17.841 -8.575 1.00 0.00 H new ATOM 0 HZ PHE A 14 12.698 -15.449 -8.871 1.00 0.00 H new ATOM 227 N VAL A 15 8.920 -19.833 -13.676 1.00 0.00 N ATOM 228 CA VAL A 15 9.560 -21.070 -14.106 1.00 0.00 C ATOM 229 C VAL A 15 10.262 -20.870 -15.444 1.00 0.00 C ATOM 230 O VAL A 15 11.370 -21.354 -15.659 1.00 0.00 O ATOM 231 CB VAL A 15 8.507 -22.170 -14.245 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.212 -23.519 -14.446 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.616 -22.207 -12.977 1.00 0.00 C ATOM 0 H VAL A 15 7.918 -19.916 -13.501 1.00 0.00 H new ATOM 0 HA VAL A 15 10.300 -21.359 -13.359 1.00 0.00 H new ATOM 0 HB VAL A 15 7.872 -21.967 -15.107 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.466 -24.308 -14.546 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.822 -23.480 -15.349 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.849 -23.728 -13.587 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.867 -22.992 -13.081 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.235 -22.409 -12.103 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.118 -21.245 -12.854 1.00 0.00 H new ATOM 243 N ILE A 16 9.604 -20.152 -16.336 1.00 0.00 N ATOM 244 CA ILE A 16 10.169 -19.883 -17.662 1.00 0.00 C ATOM 245 C ILE A 16 11.557 -19.290 -17.508 1.00 0.00 C ATOM 246 O ILE A 16 12.443 -19.543 -18.316 1.00 0.00 O ATOM 247 CB ILE A 16 9.288 -18.915 -18.444 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.847 -19.418 -18.421 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.780 -18.803 -19.891 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.765 -20.860 -18.936 1.00 0.00 C ATOM 0 H ILE A 16 8.683 -19.743 -16.176 1.00 0.00 H new ATOM 0 HA ILE A 16 10.223 -20.823 -18.212 1.00 0.00 H new ATOM 0 HB ILE A 16 9.338 -17.928 -17.983 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.456 -19.367 -17.405 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.221 -18.771 -19.036 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.143 -18.109 -20.439 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.807 -18.437 -19.899 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.741 -19.784 -20.366 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.729 -21.197 -18.910 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.135 -20.902 -19.960 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.373 -21.507 -18.304 1.00 0.00 H new ATOM 262 N ALA A 17 11.734 -18.508 -16.458 1.00 0.00 N ATOM 263 CA ALA A 17 13.031 -17.903 -16.177 1.00 0.00 C ATOM 264 C ALA A 17 13.971 -18.947 -15.576 1.00 0.00 C ATOM 265 O ALA A 17 15.167 -18.943 -15.813 1.00 0.00 O ATOM 266 CB ALA A 17 12.851 -16.723 -15.216 1.00 0.00 C ATOM 0 H ALA A 17 11.002 -18.276 -15.787 1.00 0.00 H new ATOM 0 HA ALA A 17 13.470 -17.535 -17.105 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.821 -16.272 -15.007 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.196 -15.980 -15.671 1.00 0.00 H new ATOM 0 HB3 ALA A 17 12.407 -17.076 -14.285 1.00 0.00 H new ATOM 272 N LEU A 18 13.419 -19.835 -14.774 1.00 0.00 N ATOM 273 CA LEU A 18 14.209 -20.864 -14.128 1.00 0.00 C ATOM 274 C LEU A 18 14.831 -21.825 -15.126 1.00 0.00 C ATOM 275 O LEU A 18 15.994 -22.202 -14.990 1.00 0.00 O ATOM 276 CB LEU A 18 13.299 -21.638 -13.179 1.00 0.00 C ATOM 277 CG LEU A 18 12.756 -20.737 -12.057 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.235 -21.618 -10.939 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.844 -19.843 -11.492 1.00 0.00 C ATOM 0 H LEU A 18 12.424 -19.865 -14.553 1.00 0.00 H new ATOM 0 HA LEU A 18 15.027 -20.384 -13.591 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.467 -22.065 -13.739 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.851 -22.471 -12.743 1.00 0.00 H new ATOM 0 HG LEU A 18 11.967 -20.109 -12.470 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.846 -20.993 -10.135 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.438 -22.257 -11.320 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.046 -22.238 -10.557 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.428 -19.219 -10.701 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.646 -20.459 -11.084 1.00 0.00 H new ATOM 0 HD23 LEU A 18 14.241 -19.208 -12.284 1.00 0.00 H new ATOM 291 N ILE A 19 14.063 -22.229 -16.117 1.00 0.00 N ATOM 292 CA ILE A 19 14.578 -23.157 -17.108 1.00 0.00 C ATOM 293 C ILE A 19 15.814 -22.577 -17.794 1.00 0.00 C ATOM 294 O ILE A 19 16.794 -23.285 -18.027 1.00 0.00 O ATOM 295 CB ILE A 19 13.490 -23.475 -18.132 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.093 -24.196 -19.337 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.819 -22.184 -18.587 1.00 0.00 C ATOM 298 CD1 ILE A 19 12.964 -24.802 -20.169 1.00 0.00 C ATOM 0 H ILE A 19 13.096 -21.937 -16.259 1.00 0.00 H new ATOM 0 HA ILE A 19 14.872 -24.081 -16.610 1.00 0.00 H new ATOM 0 HB ILE A 19 12.748 -24.124 -17.668 1.00 0.00 H new ATOM 0 HG12 ILE A 19 14.674 -23.499 -19.941 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.777 -24.977 -19.005 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.044 -22.415 -19.317 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.371 -21.684 -17.728 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.562 -21.528 -19.041 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.385 -25.319 -21.032 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.403 -25.510 -19.560 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.298 -24.010 -20.510 1.00 0.00 H new ATOM 310 N ILE A 20 15.755 -21.289 -18.106 1.00 0.00 N ATOM 311 CA ILE A 20 16.872 -20.610 -18.754 1.00 0.00 C ATOM 312 C ILE A 20 17.930 -20.214 -17.733 1.00 0.00 C ATOM 313 O ILE A 20 19.129 -20.274 -18.018 1.00 0.00 O ATOM 314 CB ILE A 20 16.376 -19.377 -19.516 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.573 -18.588 -20.110 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.553 -18.507 -18.575 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.941 -17.380 -19.246 1.00 0.00 C ATOM 0 H ILE A 20 14.948 -20.693 -17.922 1.00 0.00 H new ATOM 0 HA ILE A 20 17.326 -21.300 -19.465 1.00 0.00 H new ATOM 0 HB ILE A 20 15.745 -19.689 -20.348 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.436 -19.248 -20.198 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.324 -18.253 -21.117 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.197 -17.627 -19.111 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.700 -19.077 -18.205 1.00 0.00 H new ATOM 0 HG23 ILE A 20 16.172 -18.194 -17.734 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.783 -16.854 -19.696 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.087 -16.707 -19.179 1.00 0.00 H new ATOM 0 HD13 ILE A 20 18.216 -17.718 -18.247 1.00 0.00 H new ATOM 329 N PHE A 21 17.493 -19.800 -16.540 1.00 0.00 N ATOM 330 CA PHE A 21 18.428 -19.398 -15.496 1.00 0.00 C ATOM 331 C PHE A 21 18.679 -20.534 -14.513 1.00 0.00 C ATOM 332 O PHE A 21 19.773 -21.103 -14.477 1.00 0.00 O ATOM 333 CB PHE A 21 17.907 -18.170 -14.743 1.00 0.00 C ATOM 334 CG PHE A 21 17.920 -16.974 -15.673 1.00 0.00 C ATOM 335 CD1 PHE A 21 19.137 -16.493 -16.186 1.00 0.00 C ATOM 336 CD2 PHE A 21 16.717 -16.354 -16.035 1.00 0.00 C ATOM 337 CE1 PHE A 21 19.144 -15.397 -17.057 1.00 0.00 C ATOM 338 CE2 PHE A 21 16.726 -15.262 -16.907 1.00 0.00 C ATOM 339 CZ PHE A 21 17.938 -14.783 -17.418 1.00 0.00 C ATOM 0 H PHE A 21 16.509 -19.736 -16.279 1.00 0.00 H new ATOM 0 HA PHE A 21 19.370 -19.144 -15.982 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.896 -18.353 -14.380 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.528 -17.973 -13.869 1.00 0.00 H new ATOM 0 HD1 PHE A 21 20.066 -16.969 -15.908 1.00 0.00 H new ATOM 0 HD2 PHE A 21 15.781 -16.721 -15.640 1.00 0.00 H new ATOM 0 HE1 PHE A 21 20.079 -15.025 -17.450 1.00 0.00 H new ATOM 0 HE2 PHE A 21 15.797 -14.787 -17.187 1.00 0.00 H new ATOM 0 HZ PHE A 21 17.943 -13.939 -18.092 1.00 0.00 H new ATOM 349 N GLY A 22 17.663 -20.875 -13.712 1.00 0.00 N ATOM 350 CA GLY A 22 17.799 -21.947 -12.737 1.00 0.00 C ATOM 351 C GLY A 22 17.371 -21.458 -11.360 1.00 0.00 C ATOM 352 O GLY A 22 17.612 -20.304 -11.015 1.00 0.00 O ATOM 0 H GLY A 22 16.748 -20.425 -13.724 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.189 -22.800 -13.035 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.833 -22.291 -12.704 1.00 0.00 H new ATOM 356 N PRO A 23 16.755 -22.300 -10.569 1.00 0.00 N ATOM 357 CA PRO A 23 16.294 -21.925 -9.202 1.00 0.00 C ATOM 358 C PRO A 23 17.462 -21.638 -8.260 1.00 0.00 C ATOM 359 O PRO A 23 17.287 -21.013 -7.216 1.00 0.00 O ATOM 360 CB PRO A 23 15.485 -23.146 -8.739 1.00 0.00 C ATOM 361 CG PRO A 23 16.009 -24.283 -9.549 1.00 0.00 C ATOM 362 CD PRO A 23 16.428 -23.698 -10.886 1.00 0.00 C ATOM 0 HA PRO A 23 15.708 -21.006 -9.203 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.618 -23.327 -7.672 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.418 -23.000 -8.907 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.854 -24.758 -9.051 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.246 -25.049 -9.682 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.286 -24.225 -11.302 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.626 -23.765 -11.621 1.00 0.00 H new ATOM 422 N PRO A 27 18.827 -17.178 -5.567 1.00 0.00 N ATOM 423 CA PRO A 27 19.442 -16.839 -4.248 1.00 0.00 C ATOM 424 C PRO A 27 20.720 -16.013 -4.428 1.00 0.00 C ATOM 425 O PRO A 27 21.030 -15.139 -3.620 1.00 0.00 O ATOM 426 CB PRO A 27 19.751 -18.211 -3.618 1.00 0.00 C ATOM 427 CG PRO A 27 18.956 -19.196 -4.404 1.00 0.00 C ATOM 428 CD PRO A 27 18.890 -18.627 -5.813 1.00 0.00 C ATOM 0 HA PRO A 27 18.786 -16.230 -3.625 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.816 -18.436 -3.669 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.471 -18.232 -2.565 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.430 -20.178 -4.398 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.958 -19.321 -3.983 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.765 -18.901 -6.403 1.00 0.00 H new ATOM 0 HD3 PRO A 27 18.015 -18.985 -6.355 1.00 0.00 H new ATOM 436 N GLU A 28 21.453 -16.313 -5.501 1.00 0.00 N ATOM 437 CA GLU A 28 22.700 -15.611 -5.801 1.00 0.00 C ATOM 438 C GLU A 28 22.443 -14.140 -6.100 1.00 0.00 C ATOM 439 O GLU A 28 23.194 -13.268 -5.668 1.00 0.00 O ATOM 440 CB GLU A 28 23.401 -16.285 -6.984 1.00 0.00 C ATOM 441 CG GLU A 28 24.661 -15.499 -7.330 1.00 0.00 C ATOM 442 CD GLU A 28 25.488 -16.228 -8.384 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.980 -17.171 -8.963 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.625 -15.830 -8.591 1.00 0.00 O ATOM 0 H GLU A 28 21.205 -17.037 -6.176 1.00 0.00 H new ATOM 0 HA GLU A 28 23.347 -15.663 -4.925 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.657 -17.314 -6.733 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.733 -16.323 -7.845 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.387 -14.510 -7.697 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.260 -15.351 -6.431 1.00 0.00 H new ATOM 451 N ILE A 29 21.381 -13.873 -6.834 1.00 0.00 N ATOM 452 CA ILE A 29 21.034 -12.506 -7.179 1.00 0.00 C ATOM 453 C ILE A 29 20.681 -11.719 -5.921 1.00 0.00 C ATOM 454 O ILE A 29 21.093 -10.571 -5.759 1.00 0.00 O ATOM 455 CB ILE A 29 19.842 -12.508 -8.131 1.00 0.00 C ATOM 456 CG1 ILE A 29 20.261 -13.128 -9.458 1.00 0.00 C ATOM 457 CG2 ILE A 29 19.370 -11.073 -8.370 1.00 0.00 C ATOM 458 CD1 ILE A 29 19.019 -13.430 -10.294 1.00 0.00 C ATOM 0 H ILE A 29 20.745 -14.580 -7.202 1.00 0.00 H new ATOM 0 HA ILE A 29 21.889 -12.034 -7.663 1.00 0.00 H new ATOM 0 HB ILE A 29 19.029 -13.087 -7.693 1.00 0.00 H new ATOM 0 HG12 ILE A 29 20.919 -12.447 -9.998 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.825 -14.044 -9.282 1.00 0.00 H new ATOM 0 HG21 ILE A 29 18.519 -11.079 -9.050 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.074 -10.625 -7.422 1.00 0.00 H new ATOM 0 HG23 ILE A 29 20.181 -10.491 -8.808 1.00 0.00 H new ATOM 0 HD11 ILE A 29 19.319 -13.874 -11.244 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.378 -14.127 -9.754 1.00 0.00 H new ATOM 0 HD13 ILE A 29 18.473 -12.505 -10.482 1.00 0.00 H new ATOM 470 N GLY A 30 19.914 -12.342 -5.037 1.00 0.00 N ATOM 471 CA GLY A 30 19.511 -11.680 -3.803 1.00 0.00 C ATOM 472 C GLY A 30 20.724 -11.301 -2.964 1.00 0.00 C ATOM 473 O GLY A 30 20.797 -10.200 -2.422 1.00 0.00 O ATOM 0 H GLY A 30 19.562 -13.293 -5.148 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.934 -10.786 -4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.859 -12.339 -3.229 1.00 0.00 H new ATOM 477 N ARG A 31 21.670 -12.220 -2.861 1.00 0.00 N ATOM 478 CA ARG A 31 22.874 -11.974 -2.086 1.00 0.00 C ATOM 479 C ARG A 31 23.688 -10.858 -2.703 1.00 0.00 C ATOM 480 O ARG A 31 24.150 -9.953 -2.013 1.00 0.00 O ATOM 481 CB ARG A 31 23.718 -13.231 -2.090 1.00 0.00 C ATOM 482 CG ARG A 31 23.004 -14.338 -1.317 1.00 0.00 C ATOM 483 CD ARG A 31 23.582 -15.683 -1.717 1.00 0.00 C ATOM 484 NE ARG A 31 23.316 -16.684 -0.685 1.00 0.00 N ATOM 485 CZ ARG A 31 23.702 -17.954 -0.821 1.00 0.00 C ATOM 486 NH1 ARG A 31 24.321 -18.342 -1.902 1.00 0.00 N ATOM 487 NH2 ARG A 31 23.461 -18.816 0.132 1.00 0.00 N ATOM 0 H ARG A 31 21.628 -13.139 -3.302 1.00 0.00 H new ATOM 0 HA ARG A 31 22.588 -11.693 -1.073 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.903 -13.552 -3.115 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.690 -13.029 -1.639 1.00 0.00 H new ATOM 0 HG2 ARG A 31 23.122 -14.183 -0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.935 -14.312 -1.527 1.00 0.00 H new ATOM 0 HD2 ARG A 31 23.148 -16.005 -2.664 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.657 -15.591 -1.874 1.00 0.00 H new ATOM 0 HE ARG A 31 22.822 -16.404 0.162 1.00 0.00 H new ATOM 0 HH11 ARG A 31 24.512 -17.673 -2.648 1.00 0.00 H new ATOM 0 HH12 ARG A 31 24.614 -19.314 -2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.978 -18.518 0.979 1.00 0.00 H new ATOM 0 HH22 ARG A 31 23.756 -19.787 0.028 1.00 0.00 H new ATOM 501 N ALA A 32 23.874 -10.944 -4.011 1.00 0.00 N ATOM 502 CA ALA A 32 24.656 -9.936 -4.709 1.00 0.00 C ATOM 503 C ALA A 32 23.995 -8.573 -4.555 1.00 0.00 C ATOM 504 O ALA A 32 24.645 -7.594 -4.191 1.00 0.00 O ATOM 505 CB ALA A 32 24.774 -10.274 -6.191 1.00 0.00 C ATOM 0 H ALA A 32 23.502 -11.687 -4.602 1.00 0.00 H new ATOM 0 HA ALA A 32 25.655 -9.914 -4.273 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.363 -9.507 -6.693 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.264 -11.241 -6.306 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.779 -10.317 -6.635 1.00 0.00 H new ATOM 511 N ALA A 33 22.690 -8.530 -4.807 1.00 0.00 N ATOM 512 CA ALA A 33 21.931 -7.292 -4.666 1.00 0.00 C ATOM 513 C ALA A 33 21.901 -6.873 -3.209 1.00 0.00 C ATOM 514 O ALA A 33 21.775 -5.692 -2.888 1.00 0.00 O ATOM 515 CB ALA A 33 20.493 -7.495 -5.151 1.00 0.00 C ATOM 0 H ALA A 33 22.139 -9.334 -5.108 1.00 0.00 H new ATOM 0 HA ALA A 33 22.412 -6.519 -5.266 1.00 0.00 H new ATOM 0 HB1 ALA A 33 19.937 -6.564 -5.041 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.501 -7.791 -6.200 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.016 -8.275 -4.558 1.00 0.00 H new ATOM 521 N GLY A 34 21.976 -7.861 -2.334 1.00 0.00 N ATOM 522 CA GLY A 34 21.917 -7.598 -0.915 1.00 0.00 C ATOM 523 C GLY A 34 22.986 -6.592 -0.504 1.00 0.00 C ATOM 524 O GLY A 34 22.710 -5.646 0.233 1.00 0.00 O ATOM 0 H GLY A 34 22.077 -8.845 -2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.931 -7.215 -0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.055 -8.527 -0.363 1.00 0.00 H new ATOM 528 N ARG A 35 24.202 -6.803 -0.994 1.00 0.00 N ATOM 529 CA ARG A 35 25.312 -5.910 -0.680 1.00 0.00 C ATOM 530 C ARG A 35 25.074 -4.531 -1.272 1.00 0.00 C ATOM 531 O ARG A 35 25.338 -3.519 -0.629 1.00 0.00 O ATOM 532 CB ARG A 35 26.620 -6.487 -1.223 1.00 0.00 C ATOM 533 CG ARG A 35 26.651 -7.996 -0.983 1.00 0.00 C ATOM 534 CD ARG A 35 26.371 -8.286 0.493 1.00 0.00 C ATOM 535 NE ARG A 35 27.183 -7.418 1.340 1.00 0.00 N ATOM 536 CZ ARG A 35 27.103 -7.479 2.665 1.00 0.00 C ATOM 537 NH1 ARG A 35 26.291 -8.329 3.233 1.00 0.00 N ATOM 538 NH2 ARG A 35 27.838 -6.690 3.400 1.00 0.00 N ATOM 0 H ARG A 35 24.444 -7.581 -1.608 1.00 0.00 H new ATOM 0 HA ARG A 35 25.382 -5.818 0.404 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.708 -6.276 -2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.470 -6.013 -0.733 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.907 -8.489 -1.609 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.623 -8.400 -1.265 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.314 -8.130 0.708 1.00 0.00 H new ATOM 0 HD3 ARG A 35 26.590 -9.331 0.714 1.00 0.00 H new ATOM 0 HE ARG A 35 27.823 -6.753 0.907 1.00 0.00 H new ATOM 0 HH11 ARG A 35 25.717 -8.947 2.660 1.00 0.00 H new ATOM 0 HH12 ARG A 35 26.231 -8.375 4.250 1.00 0.00 H new ATOM 0 HH21 ARG A 35 28.474 -6.027 2.957 1.00 0.00 H new ATOM 0 HH22 ARG A 35 27.777 -6.737 4.417 1.00 0.00 H new ATOM 552 N THR A 36 24.564 -4.506 -2.493 1.00 0.00 N ATOM 553 CA THR A 36 24.274 -3.252 -3.167 1.00 0.00 C ATOM 554 C THR A 36 23.194 -2.498 -2.405 1.00 0.00 C ATOM 555 O THR A 36 23.272 -1.290 -2.235 1.00 0.00 O ATOM 556 CB THR A 36 23.815 -3.535 -4.605 1.00 0.00 C ATOM 557 OG1 THR A 36 24.946 -3.832 -5.410 1.00 0.00 O ATOM 558 CG2 THR A 36 23.076 -2.327 -5.187 1.00 0.00 C ATOM 0 H THR A 36 24.343 -5.340 -3.037 1.00 0.00 H new ATOM 0 HA THR A 36 25.174 -2.638 -3.199 1.00 0.00 H new ATOM 0 HB THR A 36 23.133 -4.385 -4.593 1.00 0.00 H new ATOM 0 HG1 THR A 36 24.655 -4.015 -6.328 1.00 0.00 H new ATOM 0 HG21 THR A 36 22.760 -2.550 -6.206 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.201 -2.107 -4.576 1.00 0.00 H new ATOM 0 HG23 THR A 36 23.740 -1.463 -5.194 1.00 0.00 H new ATOM 566 N LEU A 37 22.174 -3.213 -1.974 1.00 0.00 N ATOM 567 CA LEU A 37 21.090 -2.587 -1.252 1.00 0.00 C ATOM 568 C LEU A 37 21.517 -2.177 0.147 1.00 0.00 C ATOM 569 O LEU A 37 21.066 -1.165 0.683 1.00 0.00 O ATOM 570 CB LEU A 37 19.912 -3.532 -1.171 1.00 0.00 C ATOM 571 CG LEU A 37 19.304 -3.705 -2.570 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.582 -5.047 -2.660 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.291 -2.589 -2.860 1.00 0.00 C ATOM 0 H LEU A 37 22.075 -4.219 -2.111 1.00 0.00 H new ATOM 0 HA LEU A 37 20.802 -1.687 -1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.232 -4.497 -0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.163 -3.140 -0.482 1.00 0.00 H new ATOM 0 HG LEU A 37 20.113 -3.662 -3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.153 -5.163 -3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.290 -5.854 -2.474 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.787 -5.083 -1.916 1.00 0.00 H new ATOM 0 HD21 LEU A 37 17.871 -2.729 -3.856 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.491 -2.623 -2.121 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.791 -1.622 -2.810 1.00 0.00 H new ATOM 585 N LEU A 38 22.382 -2.988 0.731 1.00 0.00 N ATOM 586 CA LEU A 38 22.872 -2.741 2.076 1.00 0.00 C ATOM 587 C LEU A 38 23.541 -1.389 2.141 1.00 0.00 C ATOM 588 O LEU A 38 23.400 -0.671 3.117 1.00 0.00 O ATOM 589 CB LEU A 38 23.885 -3.833 2.456 1.00 0.00 C ATOM 590 CG LEU A 38 24.501 -3.555 3.840 1.00 0.00 C ATOM 591 CD1 LEU A 38 23.529 -3.986 4.941 1.00 0.00 C ATOM 592 CD2 LEU A 38 25.812 -4.331 3.976 1.00 0.00 C ATOM 0 H LEU A 38 22.761 -3.827 0.292 1.00 0.00 H new ATOM 0 HA LEU A 38 22.034 -2.757 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.392 -4.805 2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.674 -3.880 1.705 1.00 0.00 H new ATOM 0 HG LEU A 38 24.697 -2.487 3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 38 23.972 -3.786 5.916 1.00 0.00 H new ATOM 0 HD12 LEU A 38 22.598 -3.427 4.844 1.00 0.00 H new ATOM 0 HD13 LEU A 38 23.323 -5.052 4.848 1.00 0.00 H new ATOM 0 HD21 LEU A 38 26.250 -4.136 4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 38 25.616 -5.398 3.872 1.00 0.00 H new ATOM 0 HD23 LEU A 38 26.506 -4.013 3.198 1.00 0.00 H new ATOM 604 N GLU A 39 24.298 -1.053 1.126 1.00 0.00 N ATOM 605 CA GLU A 39 24.980 0.224 1.124 1.00 0.00 C ATOM 606 C GLU A 39 23.996 1.352 0.818 1.00 0.00 C ATOM 607 O GLU A 39 24.258 2.516 1.129 1.00 0.00 O ATOM 608 CB GLU A 39 26.118 0.224 0.108 1.00 0.00 C ATOM 609 CG GLU A 39 25.580 -0.231 -1.232 1.00 0.00 C ATOM 610 CD GLU A 39 26.610 0.009 -2.328 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.771 -0.270 -2.089 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.220 0.462 -3.392 1.00 0.00 O ATOM 0 H GLU A 39 24.458 -1.632 0.302 1.00 0.00 H new ATOM 0 HA GLU A 39 25.403 0.389 2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.547 1.222 0.023 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.918 -0.439 0.438 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.326 -1.290 -1.188 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.661 0.307 -1.464 1.00 0.00 H new ATOM 619 N PHE A 40 22.870 1.006 0.182 1.00 0.00 N ATOM 620 CA PHE A 40 21.874 2.009 -0.185 1.00 0.00 C ATOM 621 C PHE A 40 21.268 2.676 1.046 1.00 0.00 C ATOM 622 O PHE A 40 21.179 3.900 1.124 1.00 0.00 O ATOM 623 CB PHE A 40 20.768 1.322 -1.016 1.00 0.00 C ATOM 624 CG PHE A 40 20.570 2.035 -2.335 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.378 3.419 -2.352 1.00 0.00 C ATOM 626 CD2 PHE A 40 20.591 1.312 -3.535 1.00 0.00 C ATOM 627 CE1 PHE A 40 20.206 4.088 -3.569 1.00 0.00 C ATOM 628 CE2 PHE A 40 20.419 1.982 -4.754 1.00 0.00 C ATOM 629 CZ PHE A 40 20.226 3.370 -4.769 1.00 0.00 C ATOM 0 H PHE A 40 22.631 0.051 -0.085 1.00 0.00 H new ATOM 0 HA PHE A 40 22.359 2.790 -0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.035 0.281 -1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.834 1.319 -0.455 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.362 3.973 -1.425 1.00 0.00 H new ATOM 0 HD2 PHE A 40 20.739 0.242 -3.521 1.00 0.00 H new ATOM 0 HE1 PHE A 40 20.058 5.158 -3.582 1.00 0.00 H new ATOM 0 HE2 PHE A 40 20.435 1.429 -5.681 1.00 0.00 H new ATOM 0 HZ PHE A 40 20.093 3.886 -5.708 1.00 0.00 H new ATOM 639 N LYS A 41 20.846 1.861 1.992 1.00 0.00 N ATOM 640 CA LYS A 41 20.240 2.380 3.204 1.00 0.00 C ATOM 641 C LYS A 41 21.247 3.196 3.998 1.00 0.00 C ATOM 642 O LYS A 41 20.896 4.188 4.637 1.00 0.00 O ATOM 643 CB LYS A 41 19.703 1.234 4.041 1.00 0.00 C ATOM 644 CG LYS A 41 20.841 0.266 4.412 1.00 0.00 C ATOM 645 CD LYS A 41 21.116 0.324 5.926 1.00 0.00 C ATOM 646 CE LYS A 41 22.219 -0.670 6.287 1.00 0.00 C ATOM 647 NZ LYS A 41 21.611 -2.007 6.540 1.00 0.00 N ATOM 0 H LYS A 41 20.910 0.844 1.947 1.00 0.00 H new ATOM 0 HA LYS A 41 19.413 3.036 2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 41 19.237 1.623 4.946 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.929 0.702 3.488 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.573 -0.750 4.122 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.744 0.527 3.861 1.00 0.00 H new ATOM 0 HD2 LYS A 41 21.414 1.333 6.213 1.00 0.00 H new ATOM 0 HD3 LYS A 41 20.207 0.090 6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.946 -0.735 5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 41 22.757 -0.329 7.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.339 -2.657 6.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 20.850 -1.915 7.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 21.219 -2.384 5.653 1.00 0.00 H new ATOM 661 N SER A 42 22.498 2.771 3.950 1.00 0.00 N ATOM 662 CA SER A 42 23.556 3.463 4.661 1.00 0.00 C ATOM 663 C SER A 42 23.754 4.855 4.078 1.00 0.00 C ATOM 664 O SER A 42 24.040 5.808 4.801 1.00 0.00 O ATOM 665 CB SER A 42 24.852 2.675 4.560 1.00 0.00 C ATOM 666 OG SER A 42 24.760 1.507 5.365 1.00 0.00 O ATOM 0 H SER A 42 22.804 1.951 3.426 1.00 0.00 H new ATOM 0 HA SER A 42 23.273 3.553 5.710 1.00 0.00 H new ATOM 0 HB2 SER A 42 25.043 2.401 3.523 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.690 3.290 4.887 1.00 0.00 H new ATOM 0 HG SER A 42 25.595 0.998 5.299 1.00 0.00 H new ATOM 672 N ALA A 43 23.582 4.968 2.764 1.00 0.00 N ATOM 673 CA ALA A 43 23.731 6.256 2.092 1.00 0.00 C ATOM 674 C ALA A 43 22.462 7.093 2.267 1.00 0.00 C ATOM 675 O ALA A 43 22.530 8.293 2.523 1.00 0.00 O ATOM 676 CB ALA A 43 24.018 6.045 0.606 1.00 0.00 C ATOM 0 H ALA A 43 23.342 4.192 2.148 1.00 0.00 H new ATOM 0 HA ALA A 43 24.569 6.789 2.541 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.127 7.012 0.116 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.939 5.474 0.491 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.193 5.498 0.150 1.00 0.00 H new ATOM 682 N THR A 44 21.311 6.445 2.144 1.00 0.00 N ATOM 683 CA THR A 44 20.029 7.119 2.310 1.00 0.00 C ATOM 684 C THR A 44 19.875 7.642 3.734 1.00 0.00 C ATOM 685 O THR A 44 19.361 8.736 3.953 1.00 0.00 O ATOM 686 CB THR A 44 18.896 6.145 1.971 1.00 0.00 C ATOM 687 OG1 THR A 44 18.668 6.154 0.569 1.00 0.00 O ATOM 688 CG2 THR A 44 17.613 6.523 2.712 1.00 0.00 C ATOM 0 H THR A 44 21.239 5.451 1.929 1.00 0.00 H new ATOM 0 HA THR A 44 19.985 7.972 1.633 1.00 0.00 H new ATOM 0 HB THR A 44 19.189 5.144 2.287 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.945 5.530 0.351 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.823 5.817 2.455 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.791 6.493 3.787 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.309 7.529 2.423 1.00 0.00 H new ATOM 696 N LYS A 45 20.300 6.837 4.693 1.00 0.00 N ATOM 697 CA LYS A 45 20.177 7.213 6.088 1.00 0.00 C ATOM 698 C LYS A 45 20.791 8.583 6.317 1.00 0.00 C ATOM 699 O LYS A 45 20.356 9.340 7.185 1.00 0.00 O ATOM 700 CB LYS A 45 20.864 6.176 6.975 1.00 0.00 C ATOM 701 CG LYS A 45 20.938 6.682 8.436 1.00 0.00 C ATOM 702 CD LYS A 45 22.345 7.217 8.751 1.00 0.00 C ATOM 703 CE LYS A 45 23.286 6.061 9.109 1.00 0.00 C ATOM 704 NZ LYS A 45 24.642 6.607 9.409 1.00 0.00 N ATOM 0 H LYS A 45 20.730 5.926 4.532 1.00 0.00 H new ATOM 0 HA LYS A 45 19.119 7.254 6.348 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.316 5.235 6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.868 5.976 6.601 1.00 0.00 H new ATOM 0 HG2 LYS A 45 20.200 7.469 8.592 1.00 0.00 H new ATOM 0 HG3 LYS A 45 20.689 5.871 9.121 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.736 7.760 7.891 1.00 0.00 H new ATOM 0 HD3 LYS A 45 22.296 7.924 9.579 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.901 5.517 9.971 1.00 0.00 H new ATOM 0 HE3 LYS A 45 23.341 5.352 8.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 25.284 5.826 9.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 25.007 7.108 8.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 24.581 7.268 10.210 1.00 0.00 H new ATOM 718 N SER A 46 21.804 8.900 5.535 1.00 0.00 N ATOM 719 CA SER A 46 22.464 10.182 5.664 1.00 0.00 C ATOM 720 C SER A 46 21.614 11.299 5.059 1.00 0.00 C ATOM 721 O SER A 46 21.639 12.437 5.529 1.00 0.00 O ATOM 722 CB SER A 46 23.819 10.121 4.975 1.00 0.00 C ATOM 723 OG SER A 46 24.760 9.502 5.839 1.00 0.00 O ATOM 0 H SER A 46 22.185 8.293 4.810 1.00 0.00 H new ATOM 0 HA SER A 46 22.601 10.402 6.723 1.00 0.00 H new ATOM 0 HB2 SER A 46 23.741 9.561 4.043 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.153 11.126 4.716 1.00 0.00 H new ATOM 0 HG SER A 46 25.633 9.460 5.396 1.00 0.00 H new