USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 365 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 15 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 ASN : amide:sc= -1.58 K(o=-1.6,f=-4.4!) USER MOD Single : A 18 GLN : amide:sc= -1.62 K(o=-1.6,f=-3.7!) USER MOD Single : A 19 THR OG1 : rot 80:sc= 0.554 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 5:sc= 1.14 USER MOD Single : A 29 GLN : amide:sc= -4.57! C(o=-4.6!,f=-5.4!) USER MOD Single : A 30 LYS NZ :NH3+ -125:sc= 0.223 (180deg=0.0956) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0182 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 144:sc= -0.964 (180deg=-3.01!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 159:sc= -0.0314 (180deg=-0.277) USER MOD Single : A 53 THR OG1 : rot 86:sc= 0.262 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.052 -10.265 -0.110 1.00 0.00 N ATOM 180 CA SER A 15 -8.284 -10.182 0.664 1.00 0.00 C ATOM 181 C SER A 15 -8.167 -9.126 1.760 1.00 0.00 C ATOM 182 O SER A 15 -7.066 -8.762 2.170 1.00 0.00 O ATOM 183 CB SER A 15 -8.616 -11.541 1.283 1.00 0.00 C ATOM 184 OG SER A 15 -9.935 -11.558 1.800 1.00 0.00 O ATOM 0 HA SER A 15 -9.089 -9.893 -0.011 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.507 -12.323 0.531 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.907 -11.764 2.080 1.00 0.00 H new ATOM 0 HG SER A 15 -10.123 -12.438 2.188 1.00 0.00 H new ATOM 190 N ASN A 16 -9.311 -8.640 2.229 1.00 0.00 N ATOM 191 CA ASN A 16 -9.338 -7.626 3.277 1.00 0.00 C ATOM 192 C ASN A 16 -8.406 -8.004 4.424 1.00 0.00 C ATOM 193 O ASN A 16 -7.473 -7.269 4.748 1.00 0.00 O ATOM 194 CB ASN A 16 -10.763 -7.443 3.802 1.00 0.00 C ATOM 195 CG ASN A 16 -11.412 -8.760 4.183 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.683 -9.602 3.326 1.00 0.00 O ATOM 197 ND2 ASN A 16 -11.667 -8.943 5.473 1.00 0.00 N ATOM 0 H ASN A 16 -10.232 -8.932 1.900 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.993 -6.686 2.847 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.746 -6.785 4.671 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.367 -6.950 3.041 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.105 -9.809 5.789 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.425 -8.218 6.149 1.00 0.00 H new ATOM 204 N ASP A 17 -8.665 -9.156 5.034 1.00 0.00 N ATOM 205 CA ASP A 17 -7.848 -9.633 6.144 1.00 0.00 C ATOM 206 C ASP A 17 -6.409 -9.872 5.697 1.00 0.00 C ATOM 207 O ASP A 17 -5.468 -9.370 6.311 1.00 0.00 O ATOM 208 CB ASP A 17 -8.437 -10.922 6.720 1.00 0.00 C ATOM 209 CG ASP A 17 -7.567 -11.520 7.809 1.00 0.00 C ATOM 210 OD1 ASP A 17 -6.468 -12.017 7.485 1.00 0.00 O ATOM 211 OD2 ASP A 17 -7.985 -11.489 8.985 1.00 0.00 O ATOM 0 H ASP A 17 -9.434 -9.776 4.779 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.846 -8.865 6.918 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.429 -10.717 7.123 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.563 -11.650 5.919 1.00 0.00 H new ATOM 216 N GLN A 18 -6.248 -10.642 4.626 1.00 0.00 N ATOM 217 CA GLN A 18 -4.923 -10.948 4.098 1.00 0.00 C ATOM 218 C GLN A 18 -4.035 -9.708 4.103 1.00 0.00 C ATOM 219 O GLN A 18 -2.968 -9.697 4.718 1.00 0.00 O ATOM 220 CB GLN A 18 -5.033 -11.505 2.678 1.00 0.00 C ATOM 221 CG GLN A 18 -5.371 -12.987 2.631 1.00 0.00 C ATOM 222 CD GLN A 18 -5.781 -13.448 1.246 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.906 -12.642 0.323 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.993 -14.750 1.094 1.00 0.00 N ATOM 0 H GLN A 18 -7.017 -11.065 4.107 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.468 -11.701 4.742 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.798 -10.949 2.137 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.090 -11.339 2.157 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.507 -13.564 2.961 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.179 -13.194 3.333 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.878 -15.381 1.887 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.271 -15.119 0.185 1.00 0.00 H new ATOM 233 N THR A 19 -4.482 -8.663 3.413 1.00 0.00 N ATOM 234 CA THR A 19 -3.728 -7.418 3.337 1.00 0.00 C ATOM 235 C THR A 19 -3.370 -6.906 4.727 1.00 0.00 C ATOM 236 O THR A 19 -2.199 -6.683 5.034 1.00 0.00 O ATOM 237 CB THR A 19 -4.518 -6.328 2.587 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.006 -6.844 1.344 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.645 -5.109 2.329 1.00 0.00 C ATOM 0 H THR A 19 -5.363 -8.655 2.899 1.00 0.00 H new ATOM 0 HA THR A 19 -2.812 -7.636 2.787 1.00 0.00 H new ATOM 0 HB THR A 19 -5.360 -6.027 3.210 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.810 -7.381 1.506 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.224 -4.353 1.799 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.299 -4.701 3.279 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.786 -5.398 1.724 1.00 0.00 H new ATOM 247 N ILE A 20 -4.386 -6.721 5.564 1.00 0.00 N ATOM 248 CA ILE A 20 -4.177 -6.236 6.922 1.00 0.00 C ATOM 249 C ILE A 20 -2.895 -6.808 7.519 1.00 0.00 C ATOM 250 O ILE A 20 -1.959 -6.070 7.825 1.00 0.00 O ATOM 251 CB ILE A 20 -5.361 -6.598 7.838 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.614 -5.826 7.417 1.00 0.00 C ATOM 253 CG2 ILE A 20 -5.017 -6.307 9.290 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.890 -6.369 8.020 1.00 0.00 C ATOM 0 H ILE A 20 -5.361 -6.900 5.325 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.094 -5.151 6.860 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.563 -7.665 7.740 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.501 -4.781 7.706 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.697 -5.849 6.330 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.864 -6.568 9.924 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.149 -6.897 9.583 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.791 -5.247 9.405 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.736 -5.773 7.678 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.027 -7.405 7.710 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.828 -6.321 9.107 1.00 0.00 H new ATOM 266 N GLU A 21 -2.860 -8.127 7.679 1.00 0.00 N ATOM 267 CA GLU A 21 -1.692 -8.797 8.238 1.00 0.00 C ATOM 268 C GLU A 21 -0.469 -8.591 7.349 1.00 0.00 C ATOM 269 O GLU A 21 0.582 -8.147 7.813 1.00 0.00 O ATOM 270 CB GLU A 21 -1.967 -10.293 8.407 1.00 0.00 C ATOM 271 CG GLU A 21 -2.583 -10.651 9.749 1.00 0.00 C ATOM 272 CD GLU A 21 -1.540 -10.952 10.807 1.00 0.00 C ATOM 273 OE1 GLU A 21 -0.889 -12.013 10.713 1.00 0.00 O ATOM 274 OE2 GLU A 21 -1.376 -10.127 11.730 1.00 0.00 O ATOM 0 H GLU A 21 -3.626 -8.752 7.430 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.487 -8.360 9.215 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.634 -10.623 7.611 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.033 -10.841 8.288 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.211 -9.827 10.088 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.232 -11.518 9.627 1.00 0.00 H new ATOM 281 N LEU A 22 -0.614 -8.916 6.069 1.00 0.00 N ATOM 282 CA LEU A 22 0.479 -8.768 5.114 1.00 0.00 C ATOM 283 C LEU A 22 1.277 -7.498 5.393 1.00 0.00 C ATOM 284 O LEU A 22 2.469 -7.426 5.097 1.00 0.00 O ATOM 285 CB LEU A 22 -0.067 -8.737 3.685 1.00 0.00 C ATOM 286 CG LEU A 22 -0.318 -10.097 3.033 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.949 -9.922 1.660 1.00 0.00 C ATOM 288 CD2 LEU A 22 0.979 -10.886 2.929 1.00 0.00 C ATOM 0 H LEU A 22 -1.477 -9.284 5.669 1.00 0.00 H new ATOM 0 HA LEU A 22 1.144 -9.625 5.224 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.003 -8.179 3.687 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.634 -8.181 3.062 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.011 -10.657 3.660 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.120 -10.900 1.211 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.899 -9.397 1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.280 -9.343 1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.781 -11.851 2.463 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.695 -10.330 2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.391 -11.042 3.926 1.00 0.00 H new ATOM 300 N GLU A 23 0.611 -6.500 5.966 1.00 0.00 N ATOM 301 CA GLU A 23 1.260 -5.234 6.286 1.00 0.00 C ATOM 302 C GLU A 23 1.922 -5.294 7.660 1.00 0.00 C ATOM 303 O GLU A 23 3.136 -5.129 7.785 1.00 0.00 O ATOM 304 CB GLU A 23 0.244 -4.091 6.246 1.00 0.00 C ATOM 305 CG GLU A 23 -0.515 -3.996 4.933 1.00 0.00 C ATOM 306 CD GLU A 23 -0.967 -2.583 4.621 1.00 0.00 C ATOM 307 OE1 GLU A 23 -2.079 -2.209 5.048 1.00 0.00 O ATOM 308 OE2 GLU A 23 -0.209 -1.851 3.951 1.00 0.00 O ATOM 0 H GLU A 23 -0.376 -6.544 6.218 1.00 0.00 H new ATOM 0 HA GLU A 23 2.032 -5.051 5.538 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.469 -4.222 7.060 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.762 -3.149 6.425 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.120 -4.357 4.124 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.385 -4.651 4.972 1.00 0.00 H new ATOM 315 N LYS A 24 1.115 -5.530 8.688 1.00 0.00 N ATOM 316 CA LYS A 24 1.619 -5.612 10.054 1.00 0.00 C ATOM 317 C LYS A 24 2.952 -6.354 10.098 1.00 0.00 C ATOM 318 O LYS A 24 3.759 -6.149 11.004 1.00 0.00 O ATOM 319 CB LYS A 24 0.602 -6.317 10.954 1.00 0.00 C ATOM 320 CG LYS A 24 -0.737 -5.603 11.033 1.00 0.00 C ATOM 321 CD LYS A 24 -1.735 -6.382 11.873 1.00 0.00 C ATOM 322 CE LYS A 24 -2.743 -5.458 12.540 1.00 0.00 C ATOM 323 NZ LYS A 24 -4.014 -6.164 12.862 1.00 0.00 N ATOM 0 H LYS A 24 0.108 -5.668 8.601 1.00 0.00 H new ATOM 0 HA LYS A 24 1.775 -4.597 10.418 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.443 -7.330 10.585 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.017 -6.405 11.958 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.596 -4.610 11.461 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.136 -5.464 10.028 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.260 -7.101 11.243 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.204 -6.953 12.634 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.312 -5.050 13.455 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.953 -4.614 11.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.674 -5.501 13.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.438 -6.531 11.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.818 -6.954 13.510 1.00 0.00 H new ATOM 337 N LYS A 25 3.176 -7.216 9.112 1.00 0.00 N ATOM 338 CA LYS A 25 4.412 -7.987 9.036 1.00 0.00 C ATOM 339 C LYS A 25 5.538 -7.152 8.435 1.00 0.00 C ATOM 340 O LYS A 25 6.586 -6.969 9.054 1.00 0.00 O ATOM 341 CB LYS A 25 4.198 -9.251 8.200 1.00 0.00 C ATOM 342 CG LYS A 25 5.329 -10.258 8.319 1.00 0.00 C ATOM 343 CD LYS A 25 5.438 -10.809 9.730 1.00 0.00 C ATOM 344 CE LYS A 25 6.260 -12.089 9.766 1.00 0.00 C ATOM 345 NZ LYS A 25 6.125 -12.798 11.069 1.00 0.00 N ATOM 0 H LYS A 25 2.518 -7.398 8.354 1.00 0.00 H new ATOM 0 HA LYS A 25 4.696 -8.272 10.049 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.266 -9.726 8.507 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.082 -8.969 7.153 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.163 -11.077 7.619 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.270 -9.785 8.038 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.896 -10.063 10.379 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.441 -11.005 10.124 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.941 -12.748 8.959 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.309 -11.852 9.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.700 -13.665 11.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.453 -12.178 11.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.128 -13.047 11.227 1.00 0.00 H new ATOM 359 N PHE A 26 5.314 -6.647 7.227 1.00 0.00 N ATOM 360 CA PHE A 26 6.310 -5.830 6.543 1.00 0.00 C ATOM 361 C PHE A 26 6.872 -4.763 7.477 1.00 0.00 C ATOM 362 O PHE A 26 8.078 -4.517 7.499 1.00 0.00 O ATOM 363 CB PHE A 26 5.697 -5.170 5.306 1.00 0.00 C ATOM 364 CG PHE A 26 6.467 -3.976 4.820 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.253 -2.724 5.374 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.406 -4.106 3.809 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.961 -1.624 4.927 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.117 -3.009 3.359 1.00 0.00 C ATOM 369 CZ PHE A 26 7.895 -1.766 3.920 1.00 0.00 C ATOM 0 H PHE A 26 4.452 -6.789 6.701 1.00 0.00 H new ATOM 0 HA PHE A 26 7.126 -6.482 6.231 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.638 -5.905 4.504 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.676 -4.865 5.535 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.525 -2.606 6.163 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.584 -5.075 3.368 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.784 -0.653 5.366 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.845 -3.124 2.570 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.451 -0.908 3.572 1.00 0.00 H new ATOM 379 N GLU A 27 5.990 -4.132 8.245 1.00 0.00 N ATOM 380 CA GLU A 27 6.398 -3.090 9.180 1.00 0.00 C ATOM 381 C GLU A 27 7.461 -3.610 10.143 1.00 0.00 C ATOM 382 O GLU A 27 8.498 -2.976 10.344 1.00 0.00 O ATOM 383 CB GLU A 27 5.190 -2.577 9.965 1.00 0.00 C ATOM 384 CG GLU A 27 3.989 -2.251 9.092 1.00 0.00 C ATOM 385 CD GLU A 27 4.326 -1.282 7.976 1.00 0.00 C ATOM 386 OE1 GLU A 27 5.243 -0.456 8.163 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.671 -1.349 6.915 1.00 0.00 O ATOM 0 H GLU A 27 4.988 -4.324 8.238 1.00 0.00 H new ATOM 0 HA GLU A 27 6.824 -2.268 8.605 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.900 -3.327 10.701 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.480 -1.683 10.518 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.596 -3.172 8.662 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.199 -1.826 9.711 1.00 0.00 H new ATOM 394 N THR A 28 7.196 -4.769 10.739 1.00 0.00 N ATOM 395 CA THR A 28 8.128 -5.374 11.682 1.00 0.00 C ATOM 396 C THR A 28 9.356 -5.924 10.966 1.00 0.00 C ATOM 397 O THR A 28 10.427 -6.047 11.560 1.00 0.00 O ATOM 398 CB THR A 28 7.461 -6.511 12.479 1.00 0.00 C ATOM 399 OG1 THR A 28 6.863 -7.453 11.582 1.00 0.00 O ATOM 400 CG2 THR A 28 6.402 -5.961 13.424 1.00 0.00 C ATOM 0 H THR A 28 6.343 -5.307 10.585 1.00 0.00 H new ATOM 0 HA THR A 28 8.435 -4.587 12.371 1.00 0.00 H new ATOM 0 HB THR A 28 8.229 -7.010 13.070 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.076 -7.205 10.658 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.945 -6.782 13.976 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.865 -5.266 14.125 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.637 -5.440 12.849 1.00 0.00 H new ATOM 408 N GLN A 29 9.193 -6.252 9.689 1.00 0.00 N ATOM 409 CA GLN A 29 10.291 -6.788 8.893 1.00 0.00 C ATOM 410 C GLN A 29 10.042 -6.568 7.404 1.00 0.00 C ATOM 411 O GLN A 29 9.124 -7.148 6.824 1.00 0.00 O ATOM 412 CB GLN A 29 10.472 -8.281 9.176 1.00 0.00 C ATOM 413 CG GLN A 29 11.906 -8.760 9.016 1.00 0.00 C ATOM 414 CD GLN A 29 12.003 -10.264 8.852 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.217 -11.016 9.429 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.971 -10.712 8.060 1.00 0.00 N ATOM 0 H GLN A 29 8.312 -6.156 9.183 1.00 0.00 H new ATOM 0 HA GLN A 29 11.202 -6.259 9.173 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.138 -8.493 10.192 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.830 -8.850 8.504 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.353 -8.274 8.149 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.486 -8.455 9.887 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.600 -10.053 7.601 1.00 0.00 H new ATOM 0 HE22 GLN A 29 13.085 -11.715 7.911 1.00 0.00 H new ATOM 425 N LYS A 30 10.866 -5.726 6.790 1.00 0.00 N ATOM 426 CA LYS A 30 10.737 -5.428 5.368 1.00 0.00 C ATOM 427 C LYS A 30 10.831 -6.703 4.535 1.00 0.00 C ATOM 428 O LYS A 30 10.196 -6.818 3.486 1.00 0.00 O ATOM 429 CB LYS A 30 11.822 -4.441 4.933 1.00 0.00 C ATOM 430 CG LYS A 30 11.836 -3.156 5.742 1.00 0.00 C ATOM 431 CD LYS A 30 10.805 -2.163 5.231 1.00 0.00 C ATOM 432 CE LYS A 30 10.383 -1.188 6.318 1.00 0.00 C ATOM 433 NZ LYS A 30 9.459 -1.818 7.301 1.00 0.00 N ATOM 0 H LYS A 30 11.631 -5.237 7.255 1.00 0.00 H new ATOM 0 HA LYS A 30 9.758 -4.978 5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.795 -4.924 5.017 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.678 -4.196 3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.636 -3.382 6.789 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.828 -2.707 5.696 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.217 -1.611 4.386 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.931 -2.701 4.864 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.267 -0.818 6.837 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.896 -0.326 5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.587 -1.255 7.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.225 -2.782 6.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.918 -1.857 8.233 1.00 0.00 H new ATOM 447 N TYR A 31 11.623 -7.657 5.009 1.00 0.00 N ATOM 448 CA TYR A 31 11.800 -8.923 4.308 1.00 0.00 C ATOM 449 C TYR A 31 11.434 -10.100 5.206 1.00 0.00 C ATOM 450 O TYR A 31 11.227 -9.937 6.410 1.00 0.00 O ATOM 451 CB TYR A 31 13.245 -9.066 3.825 1.00 0.00 C ATOM 452 CG TYR A 31 13.655 -8.011 2.823 1.00 0.00 C ATOM 453 CD1 TYR A 31 13.283 -8.111 1.488 1.00 0.00 C ATOM 454 CD2 TYR A 31 14.416 -6.915 3.210 1.00 0.00 C ATOM 455 CE1 TYR A 31 13.656 -7.150 0.568 1.00 0.00 C ATOM 456 CE2 TYR A 31 14.793 -5.948 2.298 1.00 0.00 C ATOM 457 CZ TYR A 31 14.411 -6.070 0.978 1.00 0.00 C ATOM 458 OH TYR A 31 14.785 -5.111 0.066 1.00 0.00 O ATOM 0 H TYR A 31 12.153 -7.578 5.877 1.00 0.00 H new ATOM 0 HA TYR A 31 11.133 -8.927 3.446 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.913 -9.018 4.685 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.374 -10.051 3.376 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.692 -8.955 1.164 1.00 0.00 H new ATOM 0 HD2 TYR A 31 14.718 -6.817 4.242 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.358 -7.243 -0.466 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.383 -5.102 2.617 1.00 0.00 H new ATOM 0 HH TYR A 31 15.312 -4.418 0.517 1.00 0.00 H new ATOM 468 N LEU A 32 11.355 -11.286 4.614 1.00 0.00 N ATOM 469 CA LEU A 32 11.014 -12.493 5.359 1.00 0.00 C ATOM 470 C LEU A 32 11.707 -13.715 4.764 1.00 0.00 C ATOM 471 O LEU A 32 11.544 -14.019 3.582 1.00 0.00 O ATOM 472 CB LEU A 32 9.499 -12.703 5.362 1.00 0.00 C ATOM 473 CG LEU A 32 8.668 -11.586 5.994 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.225 -11.662 5.520 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.738 -11.662 7.512 1.00 0.00 C ATOM 0 H LEU A 32 11.523 -11.438 3.619 1.00 0.00 H new ATOM 0 HA LEU A 32 11.359 -12.366 6.385 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.169 -12.836 4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.282 -13.632 5.889 1.00 0.00 H new ATOM 0 HG LEU A 32 9.082 -10.628 5.680 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.648 -10.860 5.980 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.192 -11.557 4.436 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.799 -12.624 5.804 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.141 -10.859 7.944 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.350 -12.624 7.846 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.774 -11.557 7.834 1.00 0.00 H new ATOM 487 N SER A 33 12.479 -14.412 5.591 1.00 0.00 N ATOM 488 CA SER A 33 13.199 -15.600 5.146 1.00 0.00 C ATOM 489 C SER A 33 12.229 -16.665 4.641 1.00 0.00 C ATOM 490 O SER A 33 11.063 -16.714 5.031 1.00 0.00 O ATOM 491 CB SER A 33 14.046 -16.166 6.288 1.00 0.00 C ATOM 492 OG SER A 33 14.654 -15.127 7.035 1.00 0.00 O ATOM 0 H SER A 33 12.622 -14.175 6.573 1.00 0.00 H new ATOM 0 HA SER A 33 13.855 -15.311 4.325 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.420 -16.771 6.944 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.814 -16.825 5.883 1.00 0.00 H new ATOM 0 HG SER A 33 15.188 -15.514 7.760 1.00 0.00 H new ATOM 498 N PRO A 34 12.723 -17.539 3.752 1.00 0.00 N ATOM 499 CA PRO A 34 11.919 -18.619 3.174 1.00 0.00 C ATOM 500 C PRO A 34 11.144 -19.396 4.233 1.00 0.00 C ATOM 501 O PRO A 34 9.963 -19.705 4.071 1.00 0.00 O ATOM 502 CB PRO A 34 12.961 -19.520 2.507 1.00 0.00 C ATOM 503 CG PRO A 34 14.103 -18.613 2.198 1.00 0.00 C ATOM 504 CD PRO A 34 14.105 -17.540 3.242 1.00 0.00 C ATOM 0 HA PRO A 34 11.161 -18.240 2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.267 -20.330 3.170 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.565 -19.981 1.602 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.045 -19.162 2.207 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.995 -18.182 1.203 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.823 -17.754 4.034 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.376 -16.572 2.820 1.00 0.00 H new ATOM 512 N PRO A 35 11.821 -19.719 5.345 1.00 0.00 N ATOM 513 CA PRO A 35 11.215 -20.462 6.453 1.00 0.00 C ATOM 514 C PRO A 35 9.862 -19.892 6.862 1.00 0.00 C ATOM 515 O PRO A 35 8.906 -20.635 7.082 1.00 0.00 O ATOM 516 CB PRO A 35 12.230 -20.298 7.587 1.00 0.00 C ATOM 517 CG PRO A 35 13.532 -20.071 6.901 1.00 0.00 C ATOM 518 CD PRO A 35 13.231 -19.382 5.606 1.00 0.00 C ATOM 0 HA PRO A 35 11.017 -21.500 6.187 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.971 -19.458 8.232 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.265 -21.186 8.218 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.192 -19.461 7.518 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.045 -21.017 6.725 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.377 -18.305 5.683 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.881 -19.735 4.805 1.00 0.00 H new ATOM 526 N GLU A 36 9.788 -18.568 6.962 1.00 0.00 N ATOM 527 CA GLU A 36 8.550 -17.899 7.345 1.00 0.00 C ATOM 528 C GLU A 36 7.622 -17.743 6.144 1.00 0.00 C ATOM 529 O GLU A 36 6.558 -18.360 6.084 1.00 0.00 O ATOM 530 CB GLU A 36 8.852 -16.528 7.952 1.00 0.00 C ATOM 531 CG GLU A 36 10.006 -16.540 8.941 1.00 0.00 C ATOM 532 CD GLU A 36 9.554 -16.808 10.363 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.938 -17.869 10.599 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.814 -15.957 11.239 1.00 0.00 O ATOM 0 H GLU A 36 10.570 -17.938 6.783 1.00 0.00 H new ATOM 0 HA GLU A 36 8.049 -18.516 8.091 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.080 -15.827 7.149 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.958 -16.158 8.454 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.727 -17.302 8.643 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.522 -15.581 8.903 1.00 0.00 H new ATOM 541 N ARG A 37 8.032 -16.914 5.191 1.00 0.00 N ATOM 542 CA ARG A 37 7.237 -16.674 3.992 1.00 0.00 C ATOM 543 C ARG A 37 6.488 -17.936 3.575 1.00 0.00 C ATOM 544 O ARG A 37 5.370 -17.868 3.065 1.00 0.00 O ATOM 545 CB ARG A 37 8.133 -16.198 2.847 1.00 0.00 C ATOM 546 CG ARG A 37 7.387 -15.425 1.772 1.00 0.00 C ATOM 547 CD ARG A 37 8.141 -15.440 0.451 1.00 0.00 C ATOM 548 NE ARG A 37 8.636 -16.773 0.118 1.00 0.00 N ATOM 549 CZ ARG A 37 9.633 -16.996 -0.731 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.238 -15.980 -1.329 1.00 0.00 N ATOM 551 NH2 ARG A 37 10.026 -18.238 -0.982 1.00 0.00 N ATOM 0 H ARG A 37 8.910 -16.397 5.225 1.00 0.00 H new ATOM 0 HA ARG A 37 6.507 -15.897 4.220 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.924 -15.568 3.254 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.617 -17.062 2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.397 -15.858 1.632 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.241 -14.395 2.098 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.485 -15.088 -0.345 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.979 -14.745 0.504 1.00 0.00 H new ATOM 0 HE ARG A 37 8.192 -17.577 0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.938 -15.024 -1.138 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.003 -16.154 -1.980 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.563 -19.022 -0.523 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.792 -18.409 -1.634 1.00 0.00 H new ATOM 565 N LYS A 38 7.112 -19.088 3.796 1.00 0.00 N ATOM 566 CA LYS A 38 6.506 -20.367 3.445 1.00 0.00 C ATOM 567 C LYS A 38 5.277 -20.642 4.306 1.00 0.00 C ATOM 568 O LYS A 38 4.209 -20.972 3.792 1.00 0.00 O ATOM 569 CB LYS A 38 7.522 -21.499 3.612 1.00 0.00 C ATOM 570 CG LYS A 38 8.385 -21.728 2.383 1.00 0.00 C ATOM 571 CD LYS A 38 9.471 -22.757 2.648 1.00 0.00 C ATOM 572 CE LYS A 38 10.708 -22.117 3.259 1.00 0.00 C ATOM 573 NZ LYS A 38 11.887 -23.026 3.206 1.00 0.00 N ATOM 0 H LYS A 38 8.038 -19.162 4.217 1.00 0.00 H new ATOM 0 HA LYS A 38 6.193 -20.318 2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.167 -21.275 4.462 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.991 -22.421 3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.760 -22.063 1.555 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.841 -20.787 2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.089 -23.526 3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.740 -23.253 1.715 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.938 -21.193 2.729 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.503 -21.848 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.709 -22.553 3.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.677 -23.898 3.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.099 -23.263 2.216 1.00 0.00 H new ATOM 587 N ARG A 39 5.437 -20.502 5.618 1.00 0.00 N ATOM 588 CA ARG A 39 4.340 -20.734 6.550 1.00 0.00 C ATOM 589 C ARG A 39 3.273 -19.651 6.416 1.00 0.00 C ATOM 590 O ARG A 39 2.076 -19.934 6.475 1.00 0.00 O ATOM 591 CB ARG A 39 4.863 -20.774 7.987 1.00 0.00 C ATOM 592 CG ARG A 39 4.856 -19.419 8.676 1.00 0.00 C ATOM 593 CD ARG A 39 5.770 -19.407 9.891 1.00 0.00 C ATOM 594 NE ARG A 39 5.078 -19.842 11.101 1.00 0.00 N ATOM 595 CZ ARG A 39 5.689 -20.055 12.261 1.00 0.00 C ATOM 596 NH1 ARG A 39 6.998 -19.872 12.368 1.00 0.00 N ATOM 597 NH2 ARG A 39 4.991 -20.450 13.318 1.00 0.00 N ATOM 0 H ARG A 39 6.315 -20.229 6.059 1.00 0.00 H new ATOM 0 HA ARG A 39 3.889 -21.696 6.308 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.256 -21.470 8.566 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.880 -21.165 7.984 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.175 -18.650 7.972 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.840 -19.170 8.981 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.625 -20.058 9.708 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.162 -18.401 10.040 1.00 0.00 H new ATOM 0 HE ARG A 39 4.070 -19.990 11.053 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.538 -19.567 11.558 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.465 -20.036 13.260 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.984 -20.591 13.240 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.462 -20.613 14.208 1.00 0.00 H new ATOM 611 N LEU A 40 3.716 -18.412 6.236 1.00 0.00 N ATOM 612 CA LEU A 40 2.799 -17.285 6.094 1.00 0.00 C ATOM 613 C LEU A 40 1.810 -17.529 4.959 1.00 0.00 C ATOM 614 O LEU A 40 0.598 -17.415 5.144 1.00 0.00 O ATOM 615 CB LEU A 40 3.581 -15.996 5.837 1.00 0.00 C ATOM 616 CG LEU A 40 2.847 -14.692 6.149 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.584 -14.572 7.642 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.645 -13.497 5.649 1.00 0.00 C ATOM 0 H LEU A 40 4.703 -18.162 6.185 1.00 0.00 H new ATOM 0 HA LEU A 40 2.239 -17.183 7.024 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.496 -16.025 6.429 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.880 -15.979 4.789 1.00 0.00 H new ATOM 0 HG LEU A 40 1.888 -14.705 5.631 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.061 -13.638 7.845 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.971 -15.411 7.972 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.532 -14.582 8.180 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.107 -12.578 5.880 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.619 -13.480 6.138 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.782 -13.576 4.570 1.00 0.00 H new ATOM 630 N ALA A 41 2.334 -17.866 3.786 1.00 0.00 N ATOM 631 CA ALA A 41 1.496 -18.130 2.622 1.00 0.00 C ATOM 632 C ALA A 41 0.398 -19.134 2.953 1.00 0.00 C ATOM 633 O ALA A 41 -0.637 -19.181 2.287 1.00 0.00 O ATOM 634 CB ALA A 41 2.345 -18.635 1.465 1.00 0.00 C ATOM 0 H ALA A 41 3.335 -17.963 3.616 1.00 0.00 H new ATOM 0 HA ALA A 41 1.020 -17.195 2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.707 -18.828 0.603 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.089 -17.883 1.204 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.848 -19.557 1.758 1.00 0.00 H new ATOM 640 N LYS A 42 0.629 -19.938 3.985 1.00 0.00 N ATOM 641 CA LYS A 42 -0.341 -20.943 4.406 1.00 0.00 C ATOM 642 C LYS A 42 -1.289 -20.377 5.458 1.00 0.00 C ATOM 643 O LYS A 42 -2.438 -20.805 5.565 1.00 0.00 O ATOM 644 CB LYS A 42 0.378 -22.174 4.962 1.00 0.00 C ATOM 645 CG LYS A 42 -0.565 -23.256 5.458 1.00 0.00 C ATOM 646 CD LYS A 42 -0.960 -24.207 4.340 1.00 0.00 C ATOM 647 CE LYS A 42 -1.320 -25.583 4.880 1.00 0.00 C ATOM 648 NZ LYS A 42 -2.094 -26.382 3.890 1.00 0.00 N ATOM 0 H LYS A 42 1.480 -19.913 4.546 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.926 -21.234 3.534 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.020 -22.591 4.186 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.027 -21.866 5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.087 -23.816 6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.459 -22.796 5.878 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.809 -23.796 3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.138 -24.297 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.409 -26.119 5.146 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.904 -25.473 5.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.320 -27.313 4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.976 -25.883 3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.527 -26.509 3.027 1.00 0.00 H new ATOM 662 N MET A 43 -0.801 -19.411 6.230 1.00 0.00 N ATOM 663 CA MET A 43 -1.607 -18.785 7.271 1.00 0.00 C ATOM 664 C MET A 43 -2.611 -17.808 6.668 1.00 0.00 C ATOM 665 O MET A 43 -3.772 -17.763 7.078 1.00 0.00 O ATOM 666 CB MET A 43 -0.708 -18.057 8.273 1.00 0.00 C ATOM 667 CG MET A 43 -1.431 -16.981 9.067 1.00 0.00 C ATOM 668 SD MET A 43 -0.647 -16.646 10.656 1.00 0.00 S ATOM 669 CE MET A 43 0.616 -15.473 10.170 1.00 0.00 C ATOM 0 H MET A 43 0.148 -19.045 6.154 1.00 0.00 H new ATOM 0 HA MET A 43 -2.158 -19.569 7.790 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.285 -18.785 8.965 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.126 -17.603 7.738 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.463 -16.062 8.481 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.463 -17.289 9.233 1.00 0.00 H new ATOM 0 HE1 MET A 43 0.742 -14.728 10.955 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.559 -15.997 10.013 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.317 -14.979 9.245 1.00 0.00 H new ATOM 679 N LEU A 44 -2.158 -17.028 5.693 1.00 0.00 N ATOM 680 CA LEU A 44 -3.017 -16.051 5.033 1.00 0.00 C ATOM 681 C LEU A 44 -3.695 -16.661 3.810 1.00 0.00 C ATOM 682 O LEU A 44 -4.565 -16.042 3.198 1.00 0.00 O ATOM 683 CB LEU A 44 -2.204 -14.824 4.620 1.00 0.00 C ATOM 684 CG LEU A 44 -1.373 -14.167 5.723 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.333 -13.233 5.123 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.273 -13.414 6.692 1.00 0.00 C ATOM 0 H LEU A 44 -1.201 -17.053 5.342 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.789 -15.746 5.740 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.533 -15.113 3.811 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.889 -14.079 4.216 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.853 -14.950 6.275 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.249 -12.775 5.923 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.331 -13.799 4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.833 -12.455 4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.665 -12.953 7.470 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.821 -12.641 6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.979 -14.108 7.147 1.00 0.00 H new ATOM 698 N GLN A 45 -3.292 -17.878 3.461 1.00 0.00 N ATOM 699 CA GLN A 45 -3.862 -18.572 2.312 1.00 0.00 C ATOM 700 C GLN A 45 -3.401 -17.933 1.007 1.00 0.00 C ATOM 701 O GLN A 45 -4.185 -17.774 0.070 1.00 0.00 O ATOM 702 CB GLN A 45 -5.390 -18.559 2.389 1.00 0.00 C ATOM 703 CG GLN A 45 -5.932 -18.853 3.778 1.00 0.00 C ATOM 704 CD GLN A 45 -7.419 -19.148 3.774 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.186 -18.525 3.039 1.00 0.00 O ATOM 706 NE2 GLN A 45 -7.835 -20.103 4.598 1.00 0.00 N ATOM 0 H GLN A 45 -2.573 -18.404 3.957 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.513 -19.604 2.332 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.753 -17.584 2.065 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.787 -19.295 1.690 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.398 -19.704 4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.736 -18.000 4.428 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.165 -20.594 5.190 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.825 -20.346 4.639 1.00 0.00 H new ATOM 715 N LEU A 46 -2.126 -17.567 0.951 1.00 0.00 N ATOM 716 CA LEU A 46 -1.559 -16.944 -0.240 1.00 0.00 C ATOM 717 C LEU A 46 -0.433 -17.796 -0.817 1.00 0.00 C ATOM 718 O LEU A 46 -0.131 -18.874 -0.305 1.00 0.00 O ATOM 719 CB LEU A 46 -1.037 -15.545 0.091 1.00 0.00 C ATOM 720 CG LEU A 46 -2.059 -14.567 0.672 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.361 -13.476 1.469 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.908 -13.961 -0.436 1.00 0.00 C ATOM 0 H LEU A 46 -1.464 -17.691 1.717 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.348 -16.863 -0.988 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.215 -15.644 0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.623 -15.109 -0.818 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.716 -15.117 1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.104 -12.790 1.875 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.798 -13.926 2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.679 -12.929 0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.630 -13.268 -0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.265 -13.427 -1.136 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.438 -14.754 -0.963 1.00 0.00 H new ATOM 734 N SER A 47 0.186 -17.304 -1.886 1.00 0.00 N ATOM 735 CA SER A 47 1.278 -18.021 -2.534 1.00 0.00 C ATOM 736 C SER A 47 2.621 -17.374 -2.209 1.00 0.00 C ATOM 737 O SER A 47 2.705 -16.163 -2.008 1.00 0.00 O ATOM 738 CB SER A 47 1.067 -18.053 -4.049 1.00 0.00 C ATOM 739 OG SER A 47 1.814 -19.099 -4.646 1.00 0.00 O ATOM 0 H SER A 47 -0.050 -16.412 -2.321 1.00 0.00 H new ATOM 0 HA SER A 47 1.285 -19.043 -2.154 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.008 -18.187 -4.269 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.364 -17.097 -4.481 1.00 0.00 H new ATOM 0 HG SER A 47 1.661 -19.099 -5.614 1.00 0.00 H new ATOM 745 N GLU A 48 3.668 -18.191 -2.161 1.00 0.00 N ATOM 746 CA GLU A 48 5.007 -17.698 -1.860 1.00 0.00 C ATOM 747 C GLU A 48 5.336 -16.468 -2.702 1.00 0.00 C ATOM 748 O GLU A 48 5.961 -15.523 -2.221 1.00 0.00 O ATOM 749 CB GLU A 48 6.046 -18.793 -2.110 1.00 0.00 C ATOM 750 CG GLU A 48 6.311 -19.669 -0.897 1.00 0.00 C ATOM 751 CD GLU A 48 7.377 -20.716 -1.155 1.00 0.00 C ATOM 752 OE1 GLU A 48 7.334 -21.355 -2.227 1.00 0.00 O ATOM 753 OE2 GLU A 48 8.253 -20.897 -0.284 1.00 0.00 O ATOM 0 H GLU A 48 3.615 -19.196 -2.326 1.00 0.00 H new ATOM 0 HA GLU A 48 5.034 -17.415 -0.808 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.708 -19.421 -2.934 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.981 -18.330 -2.424 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.618 -19.041 -0.061 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.386 -20.163 -0.601 1.00 0.00 H new ATOM 760 N ARG A 49 4.911 -16.489 -3.961 1.00 0.00 N ATOM 761 CA ARG A 49 5.162 -15.378 -4.870 1.00 0.00 C ATOM 762 C ARG A 49 4.390 -14.135 -4.436 1.00 0.00 C ATOM 763 O ARG A 49 4.875 -13.012 -4.574 1.00 0.00 O ATOM 764 CB ARG A 49 4.770 -15.761 -6.298 1.00 0.00 C ATOM 765 CG ARG A 49 3.326 -15.434 -6.642 1.00 0.00 C ATOM 766 CD ARG A 49 2.844 -16.234 -7.843 1.00 0.00 C ATOM 767 NE ARG A 49 3.111 -15.545 -9.102 1.00 0.00 N ATOM 768 CZ ARG A 49 4.286 -15.575 -9.721 1.00 0.00 C ATOM 769 NH1 ARG A 49 5.297 -16.256 -9.200 1.00 0.00 N ATOM 770 NH2 ARG A 49 4.452 -14.923 -10.865 1.00 0.00 N ATOM 0 H ARG A 49 4.391 -17.263 -4.374 1.00 0.00 H new ATOM 0 HA ARG A 49 6.228 -15.152 -4.841 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.427 -15.244 -6.997 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.935 -16.830 -6.437 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.689 -15.646 -5.783 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.233 -14.369 -6.852 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.335 -17.207 -7.851 1.00 0.00 H new ATOM 0 HD3 ARG A 49 1.774 -16.418 -7.750 1.00 0.00 H new ATOM 0 HE ARG A 49 2.354 -15.011 -9.530 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.174 -16.759 -8.321 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.198 -16.277 -9.678 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.677 -14.398 -11.270 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.355 -14.947 -11.339 1.00 0.00 H new ATOM 784 N GLN A 50 3.187 -14.345 -3.912 1.00 0.00 N ATOM 785 CA GLN A 50 2.348 -13.242 -3.459 1.00 0.00 C ATOM 786 C GLN A 50 2.938 -12.585 -2.215 1.00 0.00 C ATOM 787 O GLN A 50 2.817 -11.375 -2.023 1.00 0.00 O ATOM 788 CB GLN A 50 0.931 -13.738 -3.165 1.00 0.00 C ATOM 789 CG GLN A 50 0.007 -13.689 -4.372 1.00 0.00 C ATOM 790 CD GLN A 50 -1.451 -13.869 -3.998 1.00 0.00 C ATOM 791 OE1 GLN A 50 -2.177 -12.894 -3.798 1.00 0.00 O ATOM 792 NE2 GLN A 50 -1.888 -15.119 -3.900 1.00 0.00 N ATOM 0 H GLN A 50 2.771 -15.269 -3.791 1.00 0.00 H new ATOM 0 HA GLN A 50 2.307 -12.499 -4.256 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.982 -14.763 -2.799 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.502 -13.135 -2.365 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.132 -12.734 -4.882 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.296 -14.468 -5.078 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.252 -15.897 -4.074 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.860 -15.301 -3.650 1.00 0.00 H new ATOM 801 N VAL A 51 3.576 -13.391 -1.372 1.00 0.00 N ATOM 802 CA VAL A 51 4.185 -12.888 -0.147 1.00 0.00 C ATOM 803 C VAL A 51 5.593 -12.364 -0.408 1.00 0.00 C ATOM 804 O VAL A 51 6.116 -11.551 0.354 1.00 0.00 O ATOM 805 CB VAL A 51 4.248 -13.980 0.938 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.615 -13.375 2.284 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.924 -14.724 1.022 1.00 0.00 C ATOM 0 H VAL A 51 3.684 -14.395 -1.515 1.00 0.00 H new ATOM 0 HA VAL A 51 3.556 -12.071 0.207 1.00 0.00 H new ATOM 0 HB VAL A 51 5.024 -14.695 0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.655 -14.161 3.038 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.589 -12.892 2.212 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.864 -12.638 2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.986 -15.492 1.793 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.128 -14.023 1.271 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.708 -15.192 0.061 1.00 0.00 H new ATOM 817 N LYS A 52 6.202 -12.836 -1.490 1.00 0.00 N ATOM 818 CA LYS A 52 7.550 -12.415 -1.855 1.00 0.00 C ATOM 819 C LYS A 52 7.511 -11.181 -2.750 1.00 0.00 C ATOM 820 O LYS A 52 8.446 -10.380 -2.763 1.00 0.00 O ATOM 821 CB LYS A 52 8.286 -13.552 -2.567 1.00 0.00 C ATOM 822 CG LYS A 52 8.104 -13.544 -4.075 1.00 0.00 C ATOM 823 CD LYS A 52 9.176 -12.715 -4.762 1.00 0.00 C ATOM 824 CE LYS A 52 10.427 -13.537 -5.033 1.00 0.00 C ATOM 825 NZ LYS A 52 10.200 -14.563 -6.087 1.00 0.00 N ATOM 0 H LYS A 52 5.783 -13.511 -2.130 1.00 0.00 H new ATOM 0 HA LYS A 52 8.085 -12.161 -0.940 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.349 -13.485 -2.337 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.934 -14.505 -2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.136 -14.566 -4.452 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.120 -13.145 -4.321 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.787 -12.322 -5.701 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.430 -11.858 -4.138 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.237 -12.875 -5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.746 -14.026 -4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.113 -14.851 -6.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.730 -15.392 -5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.598 -14.164 -6.835 1.00 0.00 H new ATOM 839 N THR A 53 6.421 -11.031 -3.497 1.00 0.00 N ATOM 840 CA THR A 53 6.260 -9.894 -4.395 1.00 0.00 C ATOM 841 C THR A 53 5.687 -8.689 -3.658 1.00 0.00 C ATOM 842 O THR A 53 6.189 -7.573 -3.790 1.00 0.00 O ATOM 843 CB THR A 53 5.341 -10.241 -5.581 1.00 0.00 C ATOM 844 OG1 THR A 53 6.013 -11.135 -6.476 1.00 0.00 O ATOM 845 CG2 THR A 53 4.925 -8.984 -6.329 1.00 0.00 C ATOM 0 H THR A 53 5.637 -11.683 -3.498 1.00 0.00 H new ATOM 0 HA THR A 53 7.252 -9.647 -4.774 1.00 0.00 H new ATOM 0 HB THR A 53 4.446 -10.724 -5.189 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.883 -12.058 -6.175 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.276 -9.254 -7.162 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.388 -8.319 -5.652 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.812 -8.477 -6.709 1.00 0.00 H new ATOM 853 N TRP A 54 4.634 -8.922 -2.883 1.00 0.00 N ATOM 854 CA TRP A 54 3.993 -7.853 -2.125 1.00 0.00 C ATOM 855 C TRP A 54 5.020 -7.067 -1.317 1.00 0.00 C ATOM 856 O TRP A 54 5.196 -5.866 -1.521 1.00 0.00 O ATOM 857 CB TRP A 54 2.927 -8.431 -1.192 1.00 0.00 C ATOM 858 CG TRP A 54 2.038 -7.387 -0.588 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.836 -6.953 -1.072 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.281 -6.644 0.612 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.318 -5.986 -0.245 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.185 -5.779 0.795 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.316 -6.628 1.550 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.098 -4.907 1.878 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.229 -5.762 2.623 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.126 -4.911 2.781 1.00 0.00 C ATOM 0 H TRP A 54 4.206 -9.840 -2.763 1.00 0.00 H new ATOM 0 HA TRP A 54 3.518 -7.174 -2.833 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.315 -9.142 -1.747 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.417 -8.988 -0.393 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.363 -7.317 -1.972 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.569 -5.501 -0.383 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.169 -7.281 1.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.249 -4.251 2.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.025 -5.740 3.353 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.087 -4.246 3.631 1.00 0.00 H new ATOM 877 N PHE A 55 5.696 -7.752 -0.401 1.00 0.00 N ATOM 878 CA PHE A 55 6.705 -7.116 0.438 1.00 0.00 C ATOM 879 C PHE A 55 7.673 -6.291 -0.406 1.00 0.00 C ATOM 880 O PHE A 55 7.939 -5.129 -0.103 1.00 0.00 O ATOM 881 CB PHE A 55 7.477 -8.172 1.233 1.00 0.00 C ATOM 882 CG PHE A 55 6.743 -8.661 2.449 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.619 -9.461 2.320 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.177 -8.321 3.720 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.941 -9.914 3.437 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.503 -8.771 4.840 1.00 0.00 C ATOM 887 CZ PHE A 55 5.384 -9.567 4.698 1.00 0.00 C ATOM 0 H PHE A 55 5.564 -8.747 -0.221 1.00 0.00 H new ATOM 0 HA PHE A 55 6.196 -6.448 1.133 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.692 -9.020 0.583 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.436 -7.755 1.540 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.268 -9.734 1.336 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.051 -7.698 3.837 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.067 -10.538 3.323 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.852 -8.500 5.826 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.856 -9.918 5.572 1.00 0.00 H new