USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 154 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 CYS SG : rot -139:sc= -1.81 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.56! C(o=-15!,f=-18!) USER MOD Set 1.3: A 34 CYS SG : rot 166:sc= -1.82! USER MOD Set 1.4: A 37 CYS SG : rot -31:sc= -5.22! USER MOD Single : A 17 ASN : amide:sc= -0.193 X(o=-0.19,f=-0.036) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.797 -11.743 -2.736 1.00 0.00 N ATOM 199 CA CYS A 15 -5.208 -12.538 -3.808 1.00 0.00 C ATOM 200 C CYS A 15 -6.292 -13.176 -4.672 1.00 0.00 C ATOM 201 O CYS A 15 -7.262 -13.727 -4.150 1.00 0.00 O ATOM 202 CB CYS A 15 -4.320 -13.632 -3.216 1.00 0.00 C ATOM 203 SG CYS A 15 -3.314 -14.518 -4.431 1.00 0.00 S ATOM 0 HA CYS A 15 -4.609 -11.876 -4.433 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.660 -13.185 -2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.950 -14.350 -2.691 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.306 -15.786 -4.146 1.00 0.00 H new ATOM 209 N PRO A 16 -6.143 -13.125 -6.006 1.00 0.00 N ATOM 210 CA PRO A 16 -7.117 -13.717 -6.924 1.00 0.00 C ATOM 211 C PRO A 16 -7.189 -15.235 -6.777 1.00 0.00 C ATOM 212 O PRO A 16 -8.169 -15.860 -7.179 1.00 0.00 O ATOM 213 CB PRO A 16 -6.587 -13.336 -8.311 1.00 0.00 C ATOM 214 CG PRO A 16 -5.135 -13.077 -8.105 1.00 0.00 C ATOM 215 CD PRO A 16 -5.016 -12.500 -6.724 1.00 0.00 C ATOM 0 HA PRO A 16 -8.129 -13.359 -6.734 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.747 -14.139 -9.030 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.095 -12.454 -8.700 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.557 -13.996 -8.196 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.751 -12.384 -8.853 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.059 -12.746 -6.265 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.096 -11.413 -6.732 1.00 0.00 H new ATOM 223 N ASN A 17 -6.143 -15.822 -6.201 1.00 0.00 N ATOM 224 CA ASN A 17 -6.087 -17.266 -6.002 1.00 0.00 C ATOM 225 C ASN A 17 -6.029 -17.619 -4.515 1.00 0.00 C ATOM 226 O ASN A 17 -6.185 -18.782 -4.141 1.00 0.00 O ATOM 227 CB ASN A 17 -4.869 -17.849 -6.724 1.00 0.00 C ATOM 228 CG ASN A 17 -5.237 -18.514 -8.036 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.661 -18.213 -9.081 1.00 0.00 O ATOM 230 ND2 ASN A 17 -6.202 -19.425 -7.986 1.00 0.00 N ATOM 0 H ASN A 17 -5.322 -15.319 -5.864 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.996 -17.699 -6.419 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.147 -17.054 -6.913 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.380 -18.576 -6.076 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.493 -19.907 -8.837 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.652 -19.643 -7.097 1.00 0.00 H new ATOM 237 N HIS A 18 -5.813 -16.615 -3.668 1.00 0.00 N ATOM 238 CA HIS A 18 -5.748 -16.837 -2.228 1.00 0.00 C ATOM 239 C HIS A 18 -6.641 -15.846 -1.485 1.00 0.00 C ATOM 240 O HIS A 18 -6.189 -14.780 -1.069 1.00 0.00 O ATOM 241 CB HIS A 18 -4.311 -16.710 -1.720 1.00 0.00 C ATOM 242 CG HIS A 18 -3.384 -17.787 -2.191 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.187 -17.517 -2.814 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.455 -19.136 -2.086 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.556 -18.648 -3.067 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.303 -19.647 -2.638 1.00 0.00 N ATOM 0 H HIS A 18 -5.681 -15.645 -3.953 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.103 -17.849 -2.035 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.913 -15.745 -2.033 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.324 -16.711 -0.630 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.841 -16.586 -3.045 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.264 -19.704 -1.651 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.592 -18.740 -3.544 1.00 0.00 H new ATOM 255 N PRO A 19 -7.925 -16.187 -1.295 1.00 0.00 N ATOM 256 CA PRO A 19 -8.869 -15.318 -0.592 1.00 0.00 C ATOM 257 C PRO A 19 -8.414 -15.025 0.831 1.00 0.00 C ATOM 258 O PRO A 19 -8.632 -13.932 1.353 1.00 0.00 O ATOM 259 CB PRO A 19 -10.180 -16.117 -0.589 1.00 0.00 C ATOM 260 CG PRO A 19 -9.787 -17.524 -0.888 1.00 0.00 C ATOM 261 CD PRO A 19 -8.552 -17.443 -1.737 1.00 0.00 C ATOM 0 HA PRO A 19 -8.964 -14.345 -1.074 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.681 -16.046 0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.874 -15.735 -1.338 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.592 -18.077 0.031 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.586 -18.048 -1.412 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.896 -18.299 -1.577 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.794 -17.421 -2.800 1.00 0.00 H new ATOM 269 N ASP A 20 -7.780 -16.012 1.456 1.00 0.00 N ATOM 270 CA ASP A 20 -7.293 -15.868 2.821 1.00 0.00 C ATOM 271 C ASP A 20 -5.957 -15.124 2.861 1.00 0.00 C ATOM 272 O ASP A 20 -5.616 -14.506 3.869 1.00 0.00 O ATOM 273 CB ASP A 20 -7.144 -17.241 3.478 1.00 0.00 C ATOM 274 CG ASP A 20 -8.472 -17.807 3.942 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.373 -17.979 3.093 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.611 -18.077 5.153 1.00 0.00 O ATOM 0 H ASP A 20 -7.592 -16.922 1.036 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.025 -15.281 3.375 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.685 -17.932 2.770 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.468 -17.162 4.330 1.00 0.00 H new ATOM 281 N ALA A 21 -5.205 -15.188 1.766 1.00 0.00 N ATOM 282 CA ALA A 21 -3.909 -14.519 1.693 1.00 0.00 C ATOM 283 C ALA A 21 -4.061 -13.055 1.297 1.00 0.00 C ATOM 284 O ALA A 21 -3.965 -12.699 0.120 1.00 0.00 O ATOM 285 CB ALA A 21 -2.995 -15.235 0.723 1.00 0.00 C ATOM 0 H ALA A 21 -5.469 -15.694 0.920 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.462 -14.553 2.686 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.034 -14.722 0.682 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.844 -16.262 1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.447 -15.238 -0.269 1.00 0.00 H new ATOM 291 N ILE A 22 -4.334 -12.234 2.297 1.00 0.00 N ATOM 292 CA ILE A 22 -4.539 -10.805 2.095 1.00 0.00 C ATOM 293 C ILE A 22 -3.241 -10.061 1.772 1.00 0.00 C ATOM 294 O ILE A 22 -2.707 -9.343 2.615 1.00 0.00 O ATOM 295 CB ILE A 22 -5.199 -10.146 3.321 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.353 -11.007 3.842 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.694 -8.757 2.958 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.399 -11.316 2.796 1.00 0.00 C ATOM 0 H ILE A 22 -4.420 -12.535 3.268 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.205 -10.726 1.235 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.456 -10.060 4.114 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.951 -11.943 4.229 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.828 -10.495 4.679 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.159 -8.297 3.830 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.853 -8.145 2.631 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.425 -8.830 2.153 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.185 -11.929 3.237 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.830 -10.385 2.426 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.938 -11.857 1.969 1.00 0.00 H new ATOM 310 N LEU A 23 -2.752 -10.243 0.532 1.00 0.00 N ATOM 311 CA LEU A 23 -1.517 -9.588 0.064 1.00 0.00 C ATOM 312 C LEU A 23 -1.134 -8.449 0.996 1.00 0.00 C ATOM 313 O LEU A 23 -1.853 -7.463 1.118 1.00 0.00 O ATOM 314 CB LEU A 23 -1.688 -9.041 -1.358 1.00 0.00 C ATOM 315 CG LEU A 23 -1.308 -10.003 -2.484 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.555 -10.668 -3.051 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.534 -9.269 -3.573 1.00 0.00 C ATOM 0 H LEU A 23 -3.195 -10.840 -0.166 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.726 -10.338 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.729 -8.745 -1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.085 -8.138 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.661 -10.782 -2.079 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.271 -11.351 -3.852 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.061 -11.225 -2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.227 -9.905 -3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.271 -9.968 -4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.152 -8.470 -3.983 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.375 -8.843 -3.149 1.00 0.00 H new ATOM 329 N VAL A 24 -0.025 -8.604 1.680 1.00 0.00 N ATOM 330 CA VAL A 24 0.406 -7.595 2.624 1.00 0.00 C ATOM 331 C VAL A 24 1.114 -6.442 1.934 1.00 0.00 C ATOM 332 O VAL A 24 1.556 -6.556 0.795 1.00 0.00 O ATOM 333 CB VAL A 24 1.288 -8.214 3.711 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.447 -7.266 4.890 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.674 -9.537 4.146 1.00 0.00 C ATOM 0 H VAL A 24 0.593 -9.412 1.603 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.486 -7.185 3.099 1.00 0.00 H new ATOM 0 HB VAL A 24 2.286 -8.395 3.311 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.078 -7.730 5.648 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.909 -6.339 4.551 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.468 -7.049 5.317 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.294 -9.988 4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.328 -9.362 4.539 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.616 -10.210 3.290 1.00 0.00 H new ATOM 345 N GLU A 25 1.178 -5.326 2.635 1.00 0.00 N ATOM 346 CA GLU A 25 1.775 -4.129 2.122 1.00 0.00 C ATOM 347 C GLU A 25 3.275 -4.205 2.197 1.00 0.00 C ATOM 348 O GLU A 25 3.856 -4.621 3.198 1.00 0.00 O ATOM 349 CB GLU A 25 1.261 -2.906 2.883 1.00 0.00 C ATOM 350 CG GLU A 25 0.372 -2.000 2.047 1.00 0.00 C ATOM 351 CD GLU A 25 1.165 -1.112 1.109 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.719 -1.636 0.120 1.00 0.00 O ATOM 353 OE2 GLU A 25 1.232 0.109 1.363 1.00 0.00 O ATOM 0 H GLU A 25 0.812 -5.234 3.582 1.00 0.00 H new ATOM 0 HA GLU A 25 1.492 -4.029 1.074 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.704 -3.240 3.758 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.112 -2.331 3.247 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.319 -2.611 1.466 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.231 -1.378 2.708 1.00 0.00 H new ATOM 446 N MET A 32 2.690 -5.206 -2.831 1.00 0.00 N ATOM 447 CA MET A 32 1.802 -6.135 -2.146 1.00 0.00 C ATOM 448 C MET A 32 2.208 -7.600 -2.329 1.00 0.00 C ATOM 449 O MET A 32 2.246 -8.120 -3.438 1.00 0.00 O ATOM 450 CB MET A 32 0.404 -5.920 -2.680 1.00 0.00 C ATOM 451 CG MET A 32 -0.253 -4.650 -2.165 1.00 0.00 C ATOM 452 SD MET A 32 -2.054 -4.751 -2.169 1.00 0.00 S ATOM 453 CE MET A 32 -2.462 -3.452 -3.333 1.00 0.00 C ATOM 0 HA MET A 32 1.858 -5.935 -1.076 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.441 -5.885 -3.769 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.215 -6.775 -2.410 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.094 -4.451 -1.151 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.061 -3.807 -2.781 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.545 -3.390 -3.444 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.079 -2.500 -2.965 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.011 -3.675 -4.300 1.00 0.00 H new ATOM 463 N ILE A 33 2.547 -8.236 -1.223 1.00 0.00 N ATOM 464 CA ILE A 33 2.997 -9.621 -1.216 1.00 0.00 C ATOM 465 C ILE A 33 1.931 -10.562 -0.659 1.00 0.00 C ATOM 466 O ILE A 33 1.479 -10.398 0.473 1.00 0.00 O ATOM 467 CB ILE A 33 4.278 -9.687 -0.352 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.136 -10.904 -0.671 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.923 -9.656 1.120 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.405 -12.207 -0.515 1.00 0.00 C ATOM 0 H ILE A 33 2.519 -7.807 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 33 3.196 -9.946 -2.237 1.00 0.00 H new ATOM 0 HB ILE A 33 4.874 -8.808 -0.595 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.503 -10.822 -1.694 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.009 -10.905 -0.018 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.835 -9.703 1.715 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.389 -8.733 1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.289 -10.510 1.359 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.075 -13.032 -0.758 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.061 -12.310 0.514 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.548 -12.226 -1.188 1.00 0.00 H new ATOM 482 N CYS A 34 1.557 -11.571 -1.441 1.00 0.00 N ATOM 483 CA CYS A 34 0.581 -12.550 -0.991 1.00 0.00 C ATOM 484 C CYS A 34 1.309 -13.649 -0.233 1.00 0.00 C ATOM 485 O CYS A 34 1.828 -14.566 -0.849 1.00 0.00 O ATOM 486 CB CYS A 34 -0.158 -13.155 -2.178 1.00 0.00 C ATOM 487 SG CYS A 34 -1.306 -14.475 -1.745 1.00 0.00 S ATOM 0 H CYS A 34 1.914 -11.729 -2.383 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.148 -12.061 -0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.708 -12.365 -2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.574 -13.544 -2.886 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.094 -14.713 -2.752 1.00 0.00 H new ATOM 493 N PRO A 35 1.351 -13.582 1.108 1.00 0.00 N ATOM 494 CA PRO A 35 2.040 -14.572 1.945 1.00 0.00 C ATOM 495 C PRO A 35 1.836 -16.017 1.503 1.00 0.00 C ATOM 496 O PRO A 35 2.564 -16.907 1.941 1.00 0.00 O ATOM 497 CB PRO A 35 1.432 -14.351 3.343 1.00 0.00 C ATOM 498 CG PRO A 35 0.361 -13.323 3.164 1.00 0.00 C ATOM 499 CD PRO A 35 0.727 -12.550 1.934 1.00 0.00 C ATOM 0 HA PRO A 35 3.120 -14.431 1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.021 -15.278 3.742 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.189 -14.008 4.049 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.616 -13.794 3.052 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.301 -12.667 4.033 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.147 -12.112 1.451 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.413 -11.732 2.154 1.00 0.00 H new ATOM 507 N GLU A 36 0.848 -16.258 0.660 1.00 0.00 N ATOM 508 CA GLU A 36 0.558 -17.606 0.203 1.00 0.00 C ATOM 509 C GLU A 36 1.362 -17.949 -1.040 1.00 0.00 C ATOM 510 O GLU A 36 2.249 -18.794 -0.999 1.00 0.00 O ATOM 511 CB GLU A 36 -0.937 -17.744 -0.064 1.00 0.00 C ATOM 512 CG GLU A 36 -1.704 -18.385 1.080 1.00 0.00 C ATOM 513 CD GLU A 36 -1.244 -19.800 1.370 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.613 -20.412 0.483 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.515 -20.296 2.484 1.00 0.00 O ATOM 0 H GLU A 36 0.233 -15.539 0.278 1.00 0.00 H new ATOM 0 HA GLU A 36 0.847 -18.310 0.983 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.355 -16.757 -0.262 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.083 -18.338 -0.966 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.586 -17.777 1.977 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.767 -18.395 0.839 1.00 0.00 H new ATOM 522 N CYS A 37 1.105 -17.246 -2.131 1.00 0.00 N ATOM 523 CA CYS A 37 1.866 -17.465 -3.357 1.00 0.00 C ATOM 524 C CYS A 37 3.048 -16.526 -3.342 1.00 0.00 C ATOM 525 O CYS A 37 4.032 -16.713 -4.052 1.00 0.00 O ATOM 526 CB CYS A 37 1.018 -17.211 -4.609 1.00 0.00 C ATOM 527 SG CYS A 37 0.044 -15.689 -4.556 1.00 0.00 S ATOM 0 H CYS A 37 0.385 -16.527 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 37 2.189 -18.505 -3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.676 -17.177 -5.478 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.343 -18.055 -4.753 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.296 -15.434 -3.327 1.00 0.00 H new ATOM 533 N GLY A 38 2.905 -15.504 -2.515 1.00 0.00 N ATOM 534 CA GLY A 38 3.901 -14.490 -2.357 1.00 0.00 C ATOM 535 C GLY A 38 4.054 -13.661 -3.605 1.00 0.00 C ATOM 536 O GLY A 38 5.150 -13.232 -3.962 1.00 0.00 O ATOM 0 H GLY A 38 2.079 -15.365 -1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.633 -13.844 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.856 -14.953 -2.108 1.00 0.00 H new ATOM 540 N LEU A 39 2.926 -13.433 -4.255 1.00 0.00 N ATOM 541 CA LEU A 39 2.872 -12.646 -5.465 1.00 0.00 C ATOM 542 C LEU A 39 3.063 -11.178 -5.119 1.00 0.00 C ATOM 543 O LEU A 39 2.664 -10.739 -4.042 1.00 0.00 O ATOM 544 CB LEU A 39 1.529 -12.856 -6.141 1.00 0.00 C ATOM 545 CG LEU A 39 0.413 -12.004 -5.556 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.247 -10.777 -6.406 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.885 -12.778 -5.447 1.00 0.00 C ATOM 0 H LEU A 39 2.020 -13.792 -3.953 1.00 0.00 H new ATOM 0 HA LEU A 39 3.665 -12.956 -6.146 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.627 -12.632 -7.203 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.252 -13.907 -6.061 1.00 0.00 H new ATOM 0 HG LEU A 39 0.683 -11.711 -4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.551 -10.157 -5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.179 -10.211 -6.414 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.008 -11.071 -7.424 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.658 -12.135 -5.025 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.193 -13.113 -6.437 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.739 -13.643 -4.800 1.00 0.00 H new ATOM 559 N VAL A 40 3.726 -10.444 -5.995 1.00 0.00 N ATOM 560 CA VAL A 40 4.028 -9.056 -5.738 1.00 0.00 C ATOM 561 C VAL A 40 3.315 -8.129 -6.704 1.00 0.00 C ATOM 562 O VAL A 40 3.516 -8.199 -7.916 1.00 0.00 O ATOM 563 CB VAL A 40 5.550 -8.841 -5.833 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.932 -7.408 -5.520 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.274 -9.807 -4.909 1.00 0.00 C ATOM 0 H VAL A 40 4.064 -10.792 -6.892 1.00 0.00 H new ATOM 0 HA VAL A 40 3.675 -8.815 -4.735 1.00 0.00 H new ATOM 0 HB VAL A 40 5.855 -9.041 -6.860 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.013 -7.295 -5.597 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.445 -6.739 -6.229 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.612 -7.159 -4.508 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.349 -9.646 -4.985 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.953 -9.637 -3.881 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.040 -10.832 -5.198 1.00 0.00 H new ATOM 575 N VAL A 41 2.486 -7.250 -6.152 1.00 0.00 N ATOM 576 CA VAL A 41 1.748 -6.298 -6.967 1.00 0.00 C ATOM 577 C VAL A 41 1.844 -4.875 -6.423 1.00 0.00 C ATOM 578 O VAL A 41 1.751 -4.649 -5.220 1.00 0.00 O ATOM 579 CB VAL A 41 0.263 -6.662 -7.079 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.313 -6.183 -8.401 1.00 0.00 C ATOM 581 CG2 VAL A 41 0.106 -8.143 -6.926 1.00 0.00 C ATOM 0 H VAL A 41 2.310 -7.178 -5.150 1.00 0.00 H new ATOM 0 HA VAL A 41 2.213 -6.345 -7.952 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.291 -6.163 -6.284 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.368 -6.453 -8.457 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.211 -5.100 -8.471 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.226 -6.652 -9.224 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.949 -8.407 -7.005 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.667 -8.651 -7.710 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.485 -8.450 -5.951 1.00 0.00 H new