USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 245 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 21 LYS NZ :NH3+ -179:sc= 1.34 (180deg=1.32) USER MOD Single : A 26 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.5) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 38 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.36) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0979 USER MOD Single : A 41 CYS SG : rot 46:sc= 0.218 USER MOD Single : A 45 THR OG1 : rot 121:sc= -0.847 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.649 4.696 -5.385 1.00 0.00 N ATOM 126 CA LEU A 13 3.372 3.274 -5.266 1.00 0.00 C ATOM 127 C LEU A 13 4.348 2.650 -4.267 1.00 0.00 C ATOM 128 O LEU A 13 3.933 2.119 -3.237 1.00 0.00 O ATOM 129 CB LEU A 13 3.392 2.608 -6.643 1.00 0.00 C ATOM 130 CG LEU A 13 2.133 1.827 -7.029 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.746 2.096 -8.484 1.00 0.00 C ATOM 132 CD2 LEU A 13 2.307 0.333 -6.748 1.00 0.00 C ATOM 0 HA LEU A 13 2.368 3.113 -4.874 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.562 3.379 -7.395 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.244 1.929 -6.684 1.00 0.00 H new ATOM 0 HG LEU A 13 1.309 2.177 -6.407 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.849 1.529 -8.733 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.552 3.160 -8.618 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.561 1.791 -9.140 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.399 -0.199 -7.031 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.147 -0.051 -7.327 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.499 0.183 -5.686 1.00 0.00 H new ATOM 143 N ALA A 14 5.626 2.737 -4.605 1.00 0.00 N ATOM 144 CA ALA A 14 6.664 2.188 -3.749 1.00 0.00 C ATOM 145 C ALA A 14 6.346 2.518 -2.290 1.00 0.00 C ATOM 146 O ALA A 14 6.169 1.618 -1.470 1.00 0.00 O ATOM 147 CB ALA A 14 8.026 2.731 -4.186 1.00 0.00 C ATOM 0 H ALA A 14 5.966 3.179 -5.459 1.00 0.00 H new ATOM 0 HA ALA A 14 6.701 1.102 -3.840 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.805 2.319 -3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.218 2.443 -5.220 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.027 3.818 -4.106 1.00 0.00 H new ATOM 153 N THR A 15 6.281 3.812 -2.010 1.00 0.00 N ATOM 154 CA THR A 15 5.986 4.273 -0.664 1.00 0.00 C ATOM 155 C THR A 15 4.772 3.532 -0.101 1.00 0.00 C ATOM 156 O THR A 15 4.798 3.063 1.036 1.00 0.00 O ATOM 157 CB THR A 15 5.803 5.790 -0.714 1.00 0.00 C ATOM 158 OG1 THR A 15 7.117 6.291 -0.941 1.00 0.00 O ATOM 159 CG2 THR A 15 5.409 6.378 0.643 1.00 0.00 C ATOM 0 H THR A 15 6.428 4.555 -2.693 1.00 0.00 H new ATOM 0 HA THR A 15 6.807 4.053 0.019 1.00 0.00 H new ATOM 0 HB THR A 15 5.041 6.039 -1.452 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.090 7.269 -0.989 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.292 7.458 0.551 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.467 5.937 0.971 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.187 6.158 1.374 1.00 0.00 H new ATOM 167 N LEU A 16 3.736 3.450 -0.923 1.00 0.00 N ATOM 168 CA LEU A 16 2.513 2.773 -0.521 1.00 0.00 C ATOM 169 C LEU A 16 2.809 1.291 -0.286 1.00 0.00 C ATOM 170 O LEU A 16 2.724 0.808 0.841 1.00 0.00 O ATOM 171 CB LEU A 16 1.402 3.025 -1.541 1.00 0.00 C ATOM 172 CG LEU A 16 0.889 4.464 -1.635 1.00 0.00 C ATOM 173 CD1 LEU A 16 -0.172 4.598 -2.728 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.381 4.954 -0.278 1.00 0.00 C ATOM 0 H LEU A 16 3.718 3.841 -1.865 1.00 0.00 H new ATOM 0 HA LEU A 16 2.145 3.177 0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.764 2.725 -2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.560 2.376 -1.299 1.00 0.00 H new ATOM 0 HG LEU A 16 1.723 5.107 -1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.519 5.630 -2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.258 4.317 -3.689 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.013 3.942 -2.502 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.022 5.979 -0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.434 4.314 0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.193 4.919 0.449 1.00 0.00 H new ATOM 185 N ALA A 17 3.150 0.610 -1.370 1.00 0.00 N ATOM 186 CA ALA A 17 3.460 -0.808 -1.297 1.00 0.00 C ATOM 187 C ALA A 17 4.262 -1.085 -0.024 1.00 0.00 C ATOM 188 O ALA A 17 4.049 -2.098 0.640 1.00 0.00 O ATOM 189 CB ALA A 17 4.206 -1.234 -2.562 1.00 0.00 C ATOM 0 H ALA A 17 3.219 1.014 -2.304 1.00 0.00 H new ATOM 0 HA ALA A 17 2.545 -1.399 -1.245 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.438 -2.298 -2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.581 -1.044 -3.434 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.131 -0.665 -2.648 1.00 0.00 H new ATOM 195 N GLN A 18 5.171 -0.169 0.276 1.00 0.00 N ATOM 196 CA GLN A 18 6.007 -0.301 1.457 1.00 0.00 C ATOM 197 C GLN A 18 5.142 -0.333 2.719 1.00 0.00 C ATOM 198 O GLN A 18 5.295 -1.219 3.558 1.00 0.00 O ATOM 199 CB GLN A 18 7.039 0.826 1.528 1.00 0.00 C ATOM 200 CG GLN A 18 8.198 0.569 0.563 1.00 0.00 C ATOM 201 CD GLN A 18 9.001 1.848 0.318 1.00 0.00 C ATOM 202 OE1 GLN A 18 8.947 2.801 1.077 1.00 0.00 O ATOM 203 NE2 GLN A 18 9.749 1.815 -0.782 1.00 0.00 N ATOM 0 H GLN A 18 5.347 0.668 -0.279 1.00 0.00 H new ATOM 0 HA GLN A 18 6.551 -1.243 1.389 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.563 1.776 1.285 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.420 0.911 2.546 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.851 -0.202 0.971 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.811 0.191 -0.383 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.748 0.985 -1.374 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.323 2.620 -1.033 1.00 0.00 H new ATOM 210 N ARG A 19 4.253 0.645 2.812 1.00 0.00 N ATOM 211 CA ARG A 19 3.363 0.741 3.957 1.00 0.00 C ATOM 212 C ARG A 19 2.390 -0.439 3.974 1.00 0.00 C ATOM 213 O ARG A 19 2.467 -1.301 4.847 1.00 0.00 O ATOM 214 CB ARG A 19 2.569 2.048 3.931 1.00 0.00 C ATOM 215 CG ARG A 19 3.388 3.199 4.519 1.00 0.00 C ATOM 216 CD ARG A 19 2.505 4.420 4.786 1.00 0.00 C ATOM 217 NE ARG A 19 3.338 5.642 4.853 1.00 0.00 N ATOM 218 CZ ARG A 19 4.088 5.982 5.910 1.00 0.00 C ATOM 219 NH1 ARG A 19 4.115 5.195 6.994 1.00 0.00 N ATOM 220 NH2 ARG A 19 4.811 7.110 5.883 1.00 0.00 N ATOM 0 H ARG A 19 4.130 1.378 2.113 1.00 0.00 H new ATOM 0 HA ARG A 19 3.978 0.722 4.857 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.286 2.285 2.906 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.645 1.928 4.497 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.860 2.877 5.447 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.189 3.469 3.831 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.760 4.520 3.996 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.962 4.289 5.722 1.00 0.00 H new ATOM 0 HE ARG A 19 3.341 6.264 4.044 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.564 4.337 7.015 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.686 5.454 7.798 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.790 7.709 5.058 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.382 7.369 6.687 1.00 0.00 H new ATOM 231 N VAL A 20 1.495 -0.441 2.996 1.00 0.00 N ATOM 232 CA VAL A 20 0.508 -1.500 2.887 1.00 0.00 C ATOM 233 C VAL A 20 1.166 -2.841 3.217 1.00 0.00 C ATOM 234 O VAL A 20 0.559 -3.692 3.865 1.00 0.00 O ATOM 235 CB VAL A 20 -0.135 -1.476 1.499 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.376 -0.580 1.485 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.872 -1.033 0.436 1.00 0.00 C ATOM 0 H VAL A 20 1.434 0.275 2.272 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.297 -1.347 3.606 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.451 -2.491 1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.814 -0.581 0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.106 -0.958 2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.094 0.437 1.757 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.389 -1.025 -0.541 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.233 -0.032 0.671 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.713 -1.727 0.420 1.00 0.00 H new ATOM 247 N LYS A 21 2.399 -2.988 2.756 1.00 0.00 N ATOM 248 CA LYS A 21 3.147 -4.210 2.994 1.00 0.00 C ATOM 249 C LYS A 21 3.473 -4.323 4.484 1.00 0.00 C ATOM 250 O LYS A 21 3.181 -5.340 5.112 1.00 0.00 O ATOM 251 CB LYS A 21 4.380 -4.269 2.090 1.00 0.00 C ATOM 252 CG LYS A 21 5.210 -5.522 2.375 1.00 0.00 C ATOM 253 CD LYS A 21 4.730 -6.703 1.528 1.00 0.00 C ATOM 254 CE LYS A 21 5.914 -7.521 1.008 1.00 0.00 C ATOM 255 NZ LYS A 21 5.567 -8.959 0.954 1.00 0.00 N ATOM 0 H LYS A 21 2.899 -2.280 2.218 1.00 0.00 H new ATOM 0 HA LYS A 21 2.545 -5.080 2.732 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.070 -4.264 1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.992 -3.380 2.245 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.261 -5.322 2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.140 -5.776 3.433 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.076 -7.340 2.123 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.139 -6.337 0.688 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.197 -7.172 0.015 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.778 -7.373 1.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.387 -9.502 0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.303 -9.288 1.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.767 -9.099 0.304 1.00 0.00 H new ATOM 265 N GLU A 22 4.071 -3.263 5.009 1.00 0.00 N ATOM 266 CA GLU A 22 4.438 -3.230 6.413 1.00 0.00 C ATOM 267 C GLU A 22 3.309 -3.804 7.271 1.00 0.00 C ATOM 268 O GLU A 22 3.554 -4.609 8.169 1.00 0.00 O ATOM 269 CB GLU A 22 4.793 -1.809 6.854 1.00 0.00 C ATOM 270 CG GLU A 22 5.833 -1.825 7.976 1.00 0.00 C ATOM 271 CD GLU A 22 5.165 -2.012 9.340 1.00 0.00 C ATOM 272 OE1 GLU A 22 4.888 -3.182 9.681 1.00 0.00 O ATOM 273 OE2 GLU A 22 4.947 -0.980 10.011 1.00 0.00 O ATOM 0 H GLU A 22 4.310 -2.421 4.486 1.00 0.00 H new ATOM 0 HA GLU A 22 5.324 -3.850 6.551 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.179 -1.247 6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.894 -1.295 7.194 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.547 -2.630 7.803 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.396 -0.892 7.968 1.00 0.00 H new ATOM 278 N VAL A 23 2.095 -3.367 6.966 1.00 0.00 N ATOM 279 CA VAL A 23 0.928 -3.828 7.697 1.00 0.00 C ATOM 280 C VAL A 23 0.674 -5.300 7.370 1.00 0.00 C ATOM 281 O VAL A 23 0.480 -6.116 8.270 1.00 0.00 O ATOM 282 CB VAL A 23 -0.272 -2.930 7.387 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.565 -3.535 7.936 1.00 0.00 C ATOM 284 CG2 VAL A 23 -0.054 -1.516 7.929 1.00 0.00 C ATOM 0 H VAL A 23 1.895 -2.698 6.222 1.00 0.00 H new ATOM 0 HA VAL A 23 1.099 -3.760 8.771 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.368 -2.861 6.303 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.402 -2.877 7.702 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.732 -4.511 7.481 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.483 -3.648 9.017 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.921 -0.899 7.695 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.081 -1.557 9.010 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.834 -1.083 7.469 1.00 0.00 H new ATOM 294 N LEU A 24 0.683 -5.596 6.079 1.00 0.00 N ATOM 295 CA LEU A 24 0.456 -6.955 5.621 1.00 0.00 C ATOM 296 C LEU A 24 1.638 -7.404 4.759 1.00 0.00 C ATOM 297 O LEU A 24 1.639 -7.200 3.546 1.00 0.00 O ATOM 298 CB LEU A 24 -0.896 -7.064 4.913 1.00 0.00 C ATOM 299 CG LEU A 24 -2.132 -6.954 5.809 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.316 -6.367 5.037 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.472 -8.303 6.444 1.00 0.00 C ATOM 0 H LEU A 24 0.844 -4.917 5.335 1.00 0.00 H new ATOM 0 HA LEU A 24 0.402 -7.637 6.469 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.951 -6.283 4.154 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.934 -8.020 4.390 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.905 -6.266 6.623 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.182 -6.299 5.695 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.057 -5.372 4.675 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.554 -7.011 4.190 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.354 -8.196 7.075 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.673 -9.034 5.660 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.631 -8.642 7.049 1.00 0.00 H new ATOM 312 N PRO A 25 2.643 -8.021 5.437 1.00 0.00 N ATOM 313 CA PRO A 25 3.829 -8.499 4.747 1.00 0.00 C ATOM 314 C PRO A 25 3.528 -9.776 3.960 1.00 0.00 C ATOM 315 O PRO A 25 4.248 -10.118 3.024 1.00 0.00 O ATOM 316 CB PRO A 25 4.864 -8.704 5.839 1.00 0.00 C ATOM 317 CG PRO A 25 4.087 -8.780 7.143 1.00 0.00 C ATOM 318 CD PRO A 25 2.676 -8.278 6.874 1.00 0.00 C ATOM 0 HA PRO A 25 4.193 -7.794 4.000 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.434 -9.618 5.670 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.579 -7.882 5.858 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.064 -9.804 7.514 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.568 -8.174 7.910 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.930 -9.019 7.161 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.462 -7.373 7.443 1.00 0.00 H new ATOM 323 N HIS A 26 2.462 -10.448 4.371 1.00 0.00 N ATOM 324 CA HIS A 26 2.057 -11.681 3.717 1.00 0.00 C ATOM 325 C HIS A 26 1.704 -11.395 2.255 1.00 0.00 C ATOM 326 O HIS A 26 2.295 -11.976 1.346 1.00 0.00 O ATOM 327 CB HIS A 26 0.914 -12.351 4.482 1.00 0.00 C ATOM 328 CG HIS A 26 1.030 -12.236 5.983 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.350 -11.278 6.716 1.00 0.00 N ATOM 330 CD2 HIS A 26 1.749 -12.968 6.881 1.00 0.00 C ATOM 331 CE1 HIS A 26 0.656 -11.435 7.995 1.00 0.00 C ATOM 332 NE2 HIS A 26 1.524 -12.482 8.095 1.00 0.00 N ATOM 0 H HIS A 26 1.867 -10.162 5.148 1.00 0.00 H new ATOM 0 HA HIS A 26 2.886 -12.389 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.030 -11.908 4.166 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.878 -13.406 4.210 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.393 -13.802 6.644 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.284 -10.839 8.815 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.933 -12.834 8.961 1.00 0.00 H new ATOM 339 N VAL A 27 0.745 -10.499 2.076 1.00 0.00 N ATOM 340 CA VAL A 27 0.307 -10.129 0.741 1.00 0.00 C ATOM 341 C VAL A 27 1.531 -9.843 -0.131 1.00 0.00 C ATOM 342 O VAL A 27 2.508 -9.261 0.336 1.00 0.00 O ATOM 343 CB VAL A 27 -0.662 -8.948 0.817 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.006 -7.743 1.493 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.186 -8.579 -0.573 1.00 0.00 C ATOM 0 H VAL A 27 0.259 -10.018 2.833 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.239 -10.950 0.276 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.513 -9.252 1.427 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.717 -6.917 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.295 -8.013 2.505 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.871 -7.439 0.922 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.873 -7.737 -0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.350 -8.304 -1.216 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.709 -9.433 -1.003 1.00 0.00 H new ATOM 355 N PRO A 28 1.435 -10.277 -1.417 1.00 0.00 N ATOM 356 CA PRO A 28 2.522 -10.073 -2.359 1.00 0.00 C ATOM 357 C PRO A 28 2.584 -8.615 -2.818 1.00 0.00 C ATOM 358 O PRO A 28 1.622 -7.866 -2.649 1.00 0.00 O ATOM 359 CB PRO A 28 2.244 -11.043 -3.496 1.00 0.00 C ATOM 360 CG PRO A 28 0.777 -11.418 -3.374 1.00 0.00 C ATOM 361 CD PRO A 28 0.293 -10.969 -2.005 1.00 0.00 C ATOM 0 HA PRO A 28 3.501 -10.265 -1.920 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.450 -10.582 -4.462 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.880 -11.925 -3.421 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.194 -10.939 -4.161 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.647 -12.494 -3.491 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.571 -10.309 -2.087 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.012 -11.819 -1.395 1.00 0.00 H new ATOM 366 N LEU A 29 3.723 -8.256 -3.391 1.00 0.00 N ATOM 367 CA LEU A 29 3.923 -6.901 -3.876 1.00 0.00 C ATOM 368 C LEU A 29 3.227 -6.741 -5.229 1.00 0.00 C ATOM 369 O LEU A 29 2.607 -5.713 -5.495 1.00 0.00 O ATOM 370 CB LEU A 29 5.413 -6.556 -3.906 1.00 0.00 C ATOM 371 CG LEU A 29 6.101 -6.434 -2.545 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.622 -6.407 -2.700 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.581 -5.217 -1.776 1.00 0.00 C ATOM 0 H LEU A 29 4.517 -8.880 -3.530 1.00 0.00 H new ATOM 0 HA LEU A 29 3.468 -6.182 -3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.931 -7.320 -4.485 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.537 -5.613 -4.439 1.00 0.00 H new ATOM 0 HG LEU A 29 5.854 -7.317 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.086 -6.320 -1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.955 -7.328 -3.178 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.910 -5.554 -3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.086 -5.153 -0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.779 -4.312 -2.350 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.507 -5.318 -1.617 1.00 0.00 H new ATOM 384 N GLY A 30 3.354 -7.774 -6.049 1.00 0.00 N ATOM 385 CA GLY A 30 2.746 -7.760 -7.368 1.00 0.00 C ATOM 386 C GLY A 30 1.269 -7.369 -7.288 1.00 0.00 C ATOM 387 O GLY A 30 0.791 -6.565 -8.087 1.00 0.00 O ATOM 0 H GLY A 30 3.869 -8.626 -5.825 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.277 -7.057 -8.010 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.841 -8.744 -7.826 1.00 0.00 H new ATOM 391 N VAL A 31 0.586 -7.956 -6.315 1.00 0.00 N ATOM 392 CA VAL A 31 -0.827 -7.679 -6.119 1.00 0.00 C ATOM 393 C VAL A 31 -0.986 -6.303 -5.470 1.00 0.00 C ATOM 394 O VAL A 31 -1.800 -5.494 -5.913 1.00 0.00 O ATOM 395 CB VAL A 31 -1.473 -8.802 -5.306 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.314 -8.552 -3.804 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.945 -8.973 -5.681 1.00 0.00 C ATOM 0 H VAL A 31 0.985 -8.622 -5.654 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.347 -7.650 -7.076 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.957 -9.731 -5.547 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.782 -9.365 -3.248 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.254 -8.504 -3.553 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.793 -7.609 -3.539 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.380 -9.778 -5.088 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.481 -8.045 -5.482 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.025 -9.218 -6.740 1.00 0.00 H new ATOM 407 N ILE A 32 -0.197 -6.079 -4.429 1.00 0.00 N ATOM 408 CA ILE A 32 -0.240 -4.815 -3.715 1.00 0.00 C ATOM 409 C ILE A 32 -0.142 -3.664 -4.717 1.00 0.00 C ATOM 410 O ILE A 32 -0.891 -2.692 -4.628 1.00 0.00 O ATOM 411 CB ILE A 32 0.835 -4.777 -2.626 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.468 -5.695 -1.460 1.00 0.00 C ATOM 413 CG2 ILE A 32 1.099 -3.342 -2.166 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.712 -6.094 -0.663 1.00 0.00 C ATOM 0 H ILE A 32 0.476 -6.752 -4.063 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.191 -4.704 -3.195 1.00 0.00 H new ATOM 0 HB ILE A 32 1.765 -5.155 -3.051 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.242 -5.190 -0.805 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.028 -6.589 -1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.867 -3.343 -1.392 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.438 -2.745 -3.013 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.180 -2.914 -1.765 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.423 -6.747 0.160 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.409 -6.620 -1.315 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.192 -5.200 -0.265 1.00 0.00 H new ATOM 425 N GLN A 33 0.789 -3.810 -5.648 1.00 0.00 N ATOM 426 CA GLN A 33 0.995 -2.794 -6.666 1.00 0.00 C ATOM 427 C GLN A 33 -0.303 -2.544 -7.437 1.00 0.00 C ATOM 428 O GLN A 33 -0.692 -1.396 -7.649 1.00 0.00 O ATOM 429 CB GLN A 33 2.128 -3.190 -7.615 1.00 0.00 C ATOM 430 CG GLN A 33 3.494 -2.925 -6.980 1.00 0.00 C ATOM 431 CD GLN A 33 4.616 -3.074 -8.009 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.397 -3.421 -9.158 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.826 -2.794 -7.535 1.00 0.00 N ATOM 0 H GLN A 33 1.409 -4.617 -5.719 1.00 0.00 H new ATOM 0 HA GLN A 33 1.286 -1.867 -6.172 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.041 -4.246 -7.870 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.041 -2.629 -8.545 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.514 -1.920 -6.558 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.657 -3.620 -6.156 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.939 -2.509 -6.562 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.641 -2.864 -8.144 1.00 0.00 H new ATOM 440 N ARG A 34 -0.937 -3.636 -7.835 1.00 0.00 N ATOM 441 CA ARG A 34 -2.184 -3.550 -8.578 1.00 0.00 C ATOM 442 C ARG A 34 -3.300 -3.010 -7.681 1.00 0.00 C ATOM 443 O ARG A 34 -3.924 -1.999 -8.001 1.00 0.00 O ATOM 444 CB ARG A 34 -2.595 -4.918 -9.125 1.00 0.00 C ATOM 445 CG ARG A 34 -2.781 -4.870 -10.642 1.00 0.00 C ATOM 446 CD ARG A 34 -3.894 -5.821 -11.090 1.00 0.00 C ATOM 447 NE ARG A 34 -3.317 -6.949 -11.855 1.00 0.00 N ATOM 448 CZ ARG A 34 -2.712 -8.005 -11.294 1.00 0.00 C ATOM 449 NH1 ARG A 34 -2.600 -8.084 -9.961 1.00 0.00 N ATOM 450 NH2 ARG A 34 -2.219 -8.982 -12.068 1.00 0.00 N ATOM 0 H ARG A 34 -0.611 -4.586 -7.657 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.025 -2.870 -9.415 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.836 -5.658 -8.872 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.523 -5.239 -8.652 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.022 -3.853 -10.950 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.847 -5.140 -11.135 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -4.433 -6.198 -10.221 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.616 -5.285 -11.706 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.384 -6.921 -12.872 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.975 -7.340 -9.373 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.139 -8.888 -9.535 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.305 -8.921 -13.083 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.758 -9.786 -11.642 1.00 0.00 H new ATOM 461 N ASP A 35 -3.516 -3.706 -6.575 1.00 0.00 N ATOM 462 CA ASP A 35 -4.545 -3.309 -5.630 1.00 0.00 C ATOM 463 C ASP A 35 -4.458 -1.800 -5.392 1.00 0.00 C ATOM 464 O ASP A 35 -5.478 -1.113 -5.366 1.00 0.00 O ATOM 465 CB ASP A 35 -4.357 -4.011 -4.283 1.00 0.00 C ATOM 466 CG ASP A 35 -4.292 -5.539 -4.354 1.00 0.00 C ATOM 467 OD1 ASP A 35 -4.927 -6.092 -5.277 1.00 0.00 O ATOM 468 OD2 ASP A 35 -3.607 -6.118 -3.483 1.00 0.00 O ATOM 0 H ASP A 35 -2.996 -4.543 -6.312 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.512 -3.586 -6.049 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.439 -3.644 -3.824 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.178 -3.727 -3.625 1.00 0.00 H new ATOM 472 N LEU A 36 -3.232 -1.329 -5.224 1.00 0.00 N ATOM 473 CA LEU A 36 -2.998 0.085 -4.989 1.00 0.00 C ATOM 474 C LEU A 36 -3.699 0.900 -6.078 1.00 0.00 C ATOM 475 O LEU A 36 -4.550 1.737 -5.781 1.00 0.00 O ATOM 476 CB LEU A 36 -1.500 0.370 -4.878 1.00 0.00 C ATOM 477 CG LEU A 36 -0.872 0.125 -3.504 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.604 0.529 -3.495 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.665 0.833 -2.403 1.00 0.00 C ATOM 0 H LEU A 36 -2.389 -1.902 -5.246 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.428 0.388 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.978 -0.246 -5.610 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.326 1.410 -5.155 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.915 -0.944 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.026 0.345 -2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.146 -0.058 -4.236 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.693 1.588 -3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.197 0.642 -1.437 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.676 1.906 -2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.688 0.456 -2.391 1.00 0.00 H new ATOM 490 N ALA A 37 -3.315 0.628 -7.316 1.00 0.00 N ATOM 491 CA ALA A 37 -3.895 1.326 -8.451 1.00 0.00 C ATOM 492 C ALA A 37 -5.413 1.132 -8.440 1.00 0.00 C ATOM 493 O ALA A 37 -6.163 2.069 -8.713 1.00 0.00 O ATOM 494 CB ALA A 37 -3.253 0.821 -9.745 1.00 0.00 C ATOM 0 H ALA A 37 -2.609 -0.067 -7.559 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.697 2.396 -8.385 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.689 1.345 -10.596 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.179 1.007 -9.715 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.433 -0.249 -9.847 1.00 0.00 H new ATOM 500 N LYS A 38 -5.820 -0.087 -8.122 1.00 0.00 N ATOM 501 CA LYS A 38 -7.235 -0.414 -8.073 1.00 0.00 C ATOM 502 C LYS A 38 -7.984 0.692 -7.328 1.00 0.00 C ATOM 503 O LYS A 38 -9.153 0.953 -7.610 1.00 0.00 O ATOM 504 CB LYS A 38 -7.442 -1.807 -7.475 1.00 0.00 C ATOM 505 CG LYS A 38 -7.871 -2.808 -8.551 1.00 0.00 C ATOM 506 CD LYS A 38 -6.715 -3.117 -9.505 1.00 0.00 C ATOM 507 CE LYS A 38 -6.977 -2.528 -10.893 1.00 0.00 C ATOM 508 NZ LYS A 38 -5.733 -2.514 -11.694 1.00 0.00 N ATOM 0 H LYS A 38 -5.195 -0.861 -7.896 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.651 -0.459 -9.080 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.519 -2.146 -7.005 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.200 -1.762 -6.693 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.214 -3.729 -8.080 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.713 -2.404 -9.113 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -5.788 -2.710 -9.102 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.582 -4.196 -9.583 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.740 -3.115 -11.405 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.366 -1.514 -10.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.774 -1.738 -12.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.917 -2.375 -11.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.633 -3.419 -12.196 1.00 0.00 H new ATOM 518 N THR A 39 -7.282 1.311 -6.392 1.00 0.00 N ATOM 519 CA THR A 39 -7.865 2.383 -5.604 1.00 0.00 C ATOM 520 C THR A 39 -6.898 3.565 -5.511 1.00 0.00 C ATOM 521 O THR A 39 -6.814 4.378 -6.429 1.00 0.00 O ATOM 522 CB THR A 39 -8.257 1.809 -4.241 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.161 0.968 -3.891 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.447 0.852 -4.328 1.00 0.00 C ATOM 0 H THR A 39 -6.313 1.091 -6.161 1.00 0.00 H new ATOM 0 HA THR A 39 -8.764 2.777 -6.077 1.00 0.00 H new ATOM 0 HB THR A 39 -8.497 2.625 -3.559 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.331 0.556 -3.018 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.683 0.474 -3.333 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.311 1.381 -4.730 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.196 0.018 -4.983 1.00 0.00 H new ATOM 532 N GLY A 40 -6.191 3.622 -4.391 1.00 0.00 N ATOM 533 CA GLY A 40 -5.233 4.691 -4.165 1.00 0.00 C ATOM 534 C GLY A 40 -5.319 5.211 -2.729 1.00 0.00 C ATOM 535 O GLY A 40 -5.319 6.420 -2.502 1.00 0.00 O ATOM 0 H GLY A 40 -6.263 2.945 -3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.225 4.328 -4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.422 5.507 -4.863 1.00 0.00 H new ATOM 539 N CYS A 41 -5.392 4.272 -1.797 1.00 0.00 N ATOM 540 CA CYS A 41 -5.478 4.620 -0.389 1.00 0.00 C ATOM 541 C CYS A 41 -5.078 3.395 0.435 1.00 0.00 C ATOM 542 O CYS A 41 -5.771 2.378 0.419 1.00 0.00 O ATOM 543 CB CYS A 41 -6.873 5.128 -0.017 1.00 0.00 C ATOM 544 SG CYS A 41 -6.871 6.956 0.071 1.00 0.00 S ATOM 0 H CYS A 41 -5.393 3.270 -1.990 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.794 5.440 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.600 4.792 -0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.177 4.710 0.943 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.249 7.440 -0.963 1.00 0.00 H new ATOM 549 N VAL A 42 -3.961 3.531 1.135 1.00 0.00 N ATOM 550 CA VAL A 42 -3.460 2.447 1.963 1.00 0.00 C ATOM 551 C VAL A 42 -4.632 1.785 2.693 1.00 0.00 C ATOM 552 O VAL A 42 -4.776 0.564 2.664 1.00 0.00 O ATOM 553 CB VAL A 42 -2.382 2.970 2.914 1.00 0.00 C ATOM 554 CG1 VAL A 42 -1.095 3.298 2.156 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.884 4.187 3.696 1.00 0.00 C ATOM 0 H VAL A 42 -3.389 4.375 1.146 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.987 1.683 1.347 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.156 2.181 3.631 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.345 3.668 2.855 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.722 2.399 1.666 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.299 4.062 1.406 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.099 4.539 4.365 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.151 4.982 3.000 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.760 3.907 4.281 1.00 0.00 H new ATOM 565 N ASP A 43 -5.438 2.622 3.331 1.00 0.00 N ATOM 566 CA ASP A 43 -6.592 2.133 4.066 1.00 0.00 C ATOM 567 C ASP A 43 -7.440 1.251 3.148 1.00 0.00 C ATOM 568 O ASP A 43 -7.757 0.113 3.494 1.00 0.00 O ATOM 569 CB ASP A 43 -7.467 3.291 4.550 1.00 0.00 C ATOM 570 CG ASP A 43 -7.421 3.551 6.057 1.00 0.00 C ATOM 571 OD1 ASP A 43 -7.038 2.609 6.783 1.00 0.00 O ATOM 572 OD2 ASP A 43 -7.770 4.686 6.447 1.00 0.00 O ATOM 0 H ASP A 43 -5.315 3.634 3.354 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.230 1.570 4.926 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.161 4.199 4.030 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -8.499 3.091 4.262 1.00 0.00 H new ATOM 576 N LEU A 44 -7.785 1.808 1.998 1.00 0.00 N ATOM 577 CA LEU A 44 -8.591 1.085 1.028 1.00 0.00 C ATOM 578 C LEU A 44 -7.963 -0.285 0.769 1.00 0.00 C ATOM 579 O LEU A 44 -8.629 -1.311 0.900 1.00 0.00 O ATOM 580 CB LEU A 44 -8.783 1.923 -0.239 1.00 0.00 C ATOM 581 CG LEU A 44 -10.095 2.704 -0.333 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.318 3.556 0.918 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.143 3.543 -1.612 1.00 0.00 C ATOM 0 H LEU A 44 -7.522 2.752 1.715 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.592 0.908 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.956 2.630 -0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.714 1.261 -1.102 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.915 1.988 -0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.258 4.101 0.825 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.358 2.911 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.497 4.265 1.027 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.086 4.088 -1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.314 4.251 -1.614 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.063 2.888 -2.480 1.00 0.00 H new ATOM 594 N THR A 45 -6.689 -0.258 0.408 1.00 0.00 N ATOM 595 CA THR A 45 -5.964 -1.486 0.131 1.00 0.00 C ATOM 596 C THR A 45 -6.290 -2.548 1.182 1.00 0.00 C ATOM 597 O THR A 45 -6.744 -3.641 0.845 1.00 0.00 O ATOM 598 CB THR A 45 -4.474 -1.148 0.051 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.372 -0.293 -1.084 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.616 -2.360 -0.317 1.00 0.00 C ATOM 0 H THR A 45 -6.140 0.595 0.301 1.00 0.00 H new ATOM 0 HA THR A 45 -6.267 -1.916 -0.824 1.00 0.00 H new ATOM 0 HB THR A 45 -4.142 -0.747 1.008 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.999 0.571 -0.810 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.568 -2.064 -0.360 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.743 -3.138 0.436 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.925 -2.743 -1.290 1.00 0.00 H new ATOM 608 N ILE A 46 -6.046 -2.190 2.433 1.00 0.00 N ATOM 609 CA ILE A 46 -6.310 -3.098 3.537 1.00 0.00 C ATOM 610 C ILE A 46 -7.672 -3.762 3.331 1.00 0.00 C ATOM 611 O ILE A 46 -7.754 -4.974 3.138 1.00 0.00 O ATOM 612 CB ILE A 46 -6.176 -2.369 4.875 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.709 -2.252 5.293 1.00 0.00 C ATOM 614 CG2 ILE A 46 -7.027 -3.042 5.954 1.00 0.00 C ATOM 615 CD1 ILE A 46 -4.325 -0.792 5.546 1.00 0.00 C ATOM 0 H ILE A 46 -5.668 -1.283 2.708 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.567 -3.895 3.560 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.556 -1.355 4.750 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.536 -2.839 6.195 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.071 -2.670 4.514 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.913 -2.504 6.895 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -8.074 -3.029 5.652 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.700 -4.074 6.084 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.277 -0.737 5.842 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.476 -0.213 4.635 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.948 -0.385 6.342 1.00 0.00 H new