USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=3 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 -156:sc= -0.55 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.78! C(o=-13!,f=-17!) USER MOD Set 1.3: A 34 CYS SG : rot 171:sc= -2.66 USER MOD Set 1.4: A 37 CYS SG : rot -32:sc= -3.98! USER MOD Single : A 17 ASN : amide:sc= -0.0181 X(o=-0.018,f=-0.35) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.699 -11.691 -2.845 1.00 0.00 N ATOM 199 CA CYS A 15 -5.098 -12.500 -3.900 1.00 0.00 C ATOM 200 C CYS A 15 -6.172 -13.143 -4.771 1.00 0.00 C ATOM 201 O CYS A 15 -7.147 -13.691 -4.257 1.00 0.00 O ATOM 202 CB CYS A 15 -4.221 -13.593 -3.289 1.00 0.00 C ATOM 203 SG CYS A 15 -3.143 -14.432 -4.474 1.00 0.00 S ATOM 0 HA CYS A 15 -4.487 -11.845 -4.521 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.606 -13.152 -2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.863 -14.334 -2.812 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.837 -15.612 -4.022 1.00 0.00 H new ATOM 209 N PRO A 16 -6.008 -13.100 -6.105 1.00 0.00 N ATOM 210 CA PRO A 16 -6.975 -13.697 -7.026 1.00 0.00 C ATOM 211 C PRO A 16 -7.043 -15.216 -6.880 1.00 0.00 C ATOM 212 O PRO A 16 -8.014 -15.847 -7.299 1.00 0.00 O ATOM 213 CB PRO A 16 -6.442 -13.316 -8.411 1.00 0.00 C ATOM 214 CG PRO A 16 -4.990 -13.048 -8.201 1.00 0.00 C ATOM 215 CD PRO A 16 -4.875 -12.480 -6.815 1.00 0.00 C ATOM 0 HA PRO A 16 -7.988 -13.342 -6.838 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.596 -14.122 -9.129 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.954 -12.437 -8.804 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.405 -13.963 -8.298 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.610 -12.346 -8.944 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.921 -12.735 -6.353 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.947 -11.392 -6.818 1.00 0.00 H new ATOM 223 N ASN A 17 -6.006 -15.798 -6.280 1.00 0.00 N ATOM 224 CA ASN A 17 -5.951 -17.242 -6.078 1.00 0.00 C ATOM 225 C ASN A 17 -5.915 -17.595 -4.591 1.00 0.00 C ATOM 226 O ASN A 17 -6.057 -18.759 -4.217 1.00 0.00 O ATOM 227 CB ASN A 17 -4.727 -17.827 -6.785 1.00 0.00 C ATOM 228 CG ASN A 17 -5.086 -18.516 -8.088 1.00 0.00 C ATOM 229 OD1 ASN A 17 -6.015 -18.106 -8.784 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.349 -19.570 -8.425 1.00 0.00 N ATOM 0 H ASN A 17 -5.194 -15.291 -5.926 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.855 -17.675 -6.506 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.010 -17.030 -6.984 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.235 -18.540 -6.124 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.544 -20.073 -9.290 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.588 -19.875 -7.818 1.00 0.00 H new ATOM 237 N HIS A 18 -5.745 -16.584 -3.740 1.00 0.00 N ATOM 238 CA HIS A 18 -5.713 -16.801 -2.299 1.00 0.00 C ATOM 239 C HIS A 18 -6.647 -15.823 -1.592 1.00 0.00 C ATOM 240 O HIS A 18 -6.231 -14.738 -1.184 1.00 0.00 O ATOM 241 CB HIS A 18 -4.299 -16.642 -1.742 1.00 0.00 C ATOM 242 CG HIS A 18 -3.312 -17.659 -2.228 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.123 -17.317 -2.838 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.311 -19.012 -2.145 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.432 -18.408 -3.104 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.132 -19.452 -2.696 1.00 0.00 N ATOM 0 H HIS A 18 -5.628 -15.611 -4.024 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.046 -17.822 -2.115 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.932 -15.649 -2.000 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.345 -16.692 -0.654 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.091 -19.629 -1.724 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.461 -18.443 -3.575 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.844 -20.427 -2.777 1.00 0.00 H new ATOM 255 N PRO A 19 -7.927 -16.191 -1.432 1.00 0.00 N ATOM 256 CA PRO A 19 -8.913 -15.335 -0.768 1.00 0.00 C ATOM 257 C PRO A 19 -8.528 -15.033 0.676 1.00 0.00 C ATOM 258 O PRO A 19 -8.794 -13.943 1.184 1.00 0.00 O ATOM 259 CB PRO A 19 -10.208 -16.154 -0.822 1.00 0.00 C ATOM 260 CG PRO A 19 -9.774 -17.559 -1.070 1.00 0.00 C ATOM 261 CD PRO A 19 -8.512 -17.466 -1.878 1.00 0.00 C ATOM 0 HA PRO A 19 -8.999 -14.362 -1.253 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.764 -16.073 0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.865 -15.799 -1.616 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.598 -18.085 -0.131 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.542 -18.115 -1.608 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.845 -18.306 -1.683 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.717 -17.463 -2.948 1.00 0.00 H new ATOM 269 N ASP A 20 -7.903 -16.004 1.330 1.00 0.00 N ATOM 270 CA ASP A 20 -7.483 -15.846 2.717 1.00 0.00 C ATOM 271 C ASP A 20 -6.140 -15.122 2.814 1.00 0.00 C ATOM 272 O ASP A 20 -5.842 -14.486 3.824 1.00 0.00 O ATOM 273 CB ASP A 20 -7.389 -17.215 3.397 1.00 0.00 C ATOM 274 CG ASP A 20 -8.261 -17.305 4.636 1.00 0.00 C ATOM 275 OD1 ASP A 20 -8.135 -16.427 5.515 1.00 0.00 O ATOM 276 OD2 ASP A 20 -9.067 -18.255 4.726 1.00 0.00 O ATOM 0 H ASP A 20 -7.675 -16.911 0.922 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.231 -15.239 3.227 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.685 -17.990 2.690 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.352 -17.412 3.670 1.00 0.00 H new ATOM 281 N ALA A 21 -5.333 -15.226 1.761 1.00 0.00 N ATOM 282 CA ALA A 21 -4.023 -14.582 1.738 1.00 0.00 C ATOM 283 C ALA A 21 -4.141 -13.101 1.394 1.00 0.00 C ATOM 284 O ALA A 21 -4.094 -12.710 0.225 1.00 0.00 O ATOM 285 CB ALA A 21 -3.112 -15.291 0.758 1.00 0.00 C ATOM 0 H ALA A 21 -5.562 -15.748 0.915 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.589 -14.654 2.735 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.137 -14.803 0.748 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.993 -16.332 1.059 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.548 -15.249 -0.240 1.00 0.00 H new ATOM 291 N ILE A 22 -4.337 -12.305 2.435 1.00 0.00 N ATOM 292 CA ILE A 22 -4.513 -10.864 2.296 1.00 0.00 C ATOM 293 C ILE A 22 -3.221 -10.127 1.931 1.00 0.00 C ATOM 294 O ILE A 22 -2.620 -9.464 2.775 1.00 0.00 O ATOM 295 CB ILE A 22 -5.095 -10.239 3.577 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.230 -11.101 4.132 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.585 -8.831 3.286 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.331 -11.376 3.130 1.00 0.00 C ATOM 0 H ILE A 22 -4.379 -12.637 3.398 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.215 -10.743 1.471 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.310 -10.190 4.332 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.819 -12.050 4.476 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.659 -10.605 5.003 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.996 -8.393 4.196 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.753 -8.222 2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.359 -8.866 2.519 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.100 -11.993 3.595 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.770 -10.433 2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.917 -11.901 2.269 1.00 0.00 H new ATOM 310 N LEU A 23 -2.814 -10.252 0.656 1.00 0.00 N ATOM 311 CA LEU A 23 -1.598 -9.592 0.146 1.00 0.00 C ATOM 312 C LEU A 23 -1.208 -8.429 1.040 1.00 0.00 C ATOM 313 O LEU A 23 -1.873 -7.399 1.066 1.00 0.00 O ATOM 314 CB LEU A 23 -1.803 -9.074 -1.280 1.00 0.00 C ATOM 315 CG LEU A 23 -1.380 -10.027 -2.395 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.548 -10.916 -2.784 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.861 -9.247 -3.597 1.00 0.00 C ATOM 0 H LEU A 23 -3.310 -10.805 -0.042 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.802 -10.337 0.142 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.858 -8.834 -1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.248 -8.143 -1.392 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.569 -10.660 -2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.240 -11.594 -3.580 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.869 -11.495 -1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.375 -10.298 -3.133 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.564 -9.943 -4.382 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.647 -8.591 -3.972 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.000 -8.648 -3.298 1.00 0.00 H new ATOM 329 N VAL A 24 -0.149 -8.608 1.791 1.00 0.00 N ATOM 330 CA VAL A 24 0.306 -7.582 2.704 1.00 0.00 C ATOM 331 C VAL A 24 0.991 -6.445 1.957 1.00 0.00 C ATOM 332 O VAL A 24 1.270 -6.551 0.767 1.00 0.00 O ATOM 333 CB VAL A 24 1.227 -8.190 3.768 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.374 -7.259 4.961 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.668 -9.543 4.190 1.00 0.00 C ATOM 0 H VAL A 24 0.417 -9.456 1.790 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.562 -7.158 3.208 1.00 0.00 H new ATOM 0 HB VAL A 24 2.223 -8.328 3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.032 -7.716 5.700 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.800 -6.311 4.632 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.395 -7.082 5.407 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.316 -9.984 4.947 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.333 -9.411 4.601 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.620 -10.203 3.324 1.00 0.00 H new ATOM 345 N GLU A 25 1.222 -5.349 2.661 1.00 0.00 N ATOM 346 CA GLU A 25 1.824 -4.187 2.080 1.00 0.00 C ATOM 347 C GLU A 25 3.322 -4.309 2.082 1.00 0.00 C ATOM 348 O GLU A 25 3.941 -4.747 3.053 1.00 0.00 O ATOM 349 CB GLU A 25 1.385 -2.925 2.822 1.00 0.00 C ATOM 350 CG GLU A 25 0.248 -2.190 2.131 1.00 0.00 C ATOM 351 CD GLU A 25 0.740 -1.191 1.102 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.638 -1.549 0.311 1.00 0.00 O ATOM 353 OE2 GLU A 25 0.228 -0.053 1.087 1.00 0.00 O ATOM 0 H GLU A 25 0.993 -5.252 3.650 1.00 0.00 H new ATOM 0 HA GLU A 25 1.489 -4.109 1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.075 -3.194 3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.238 -2.253 2.919 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.406 -2.914 1.645 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.351 -1.671 2.879 1.00 0.00 H new ATOM 446 N MET A 32 2.573 -5.258 -2.913 1.00 0.00 N ATOM 447 CA MET A 32 1.681 -6.108 -2.140 1.00 0.00 C ATOM 448 C MET A 32 2.092 -7.577 -2.223 1.00 0.00 C ATOM 449 O MET A 32 2.131 -8.169 -3.294 1.00 0.00 O ATOM 450 CB MET A 32 0.271 -5.924 -2.655 1.00 0.00 C ATOM 451 CG MET A 32 -0.349 -4.595 -2.254 1.00 0.00 C ATOM 452 SD MET A 32 -2.116 -4.726 -1.925 1.00 0.00 S ATOM 453 CE MET A 32 -2.580 -2.996 -1.884 1.00 0.00 C ATOM 0 HA MET A 32 1.738 -5.819 -1.091 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.276 -6.001 -3.742 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.353 -6.735 -2.281 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.155 -4.217 -1.365 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.184 -3.867 -3.048 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.649 -2.911 -1.689 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.026 -2.489 -1.094 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.348 -2.534 -2.844 1.00 0.00 H new ATOM 463 N ILE A 33 2.452 -8.133 -1.084 1.00 0.00 N ATOM 464 CA ILE A 33 2.927 -9.504 -1.011 1.00 0.00 C ATOM 465 C ILE A 33 1.884 -10.460 -0.462 1.00 0.00 C ATOM 466 O ILE A 33 1.417 -10.315 0.665 1.00 0.00 O ATOM 467 CB ILE A 33 4.194 -9.529 -0.125 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.073 -10.749 -0.404 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.821 -9.458 1.345 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.524 -12.048 0.143 1.00 0.00 C ATOM 0 H ILE A 33 2.425 -7.652 -0.185 1.00 0.00 H new ATOM 0 HA ILE A 33 3.150 -9.844 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 33 4.782 -8.648 -0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.205 -10.849 -1.481 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.061 -10.576 0.024 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.727 -9.477 1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.274 -8.535 1.538 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.194 -10.311 1.603 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.207 -12.862 -0.098 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.419 -11.971 1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.550 -12.248 -0.303 1.00 0.00 H new ATOM 482 N CYS A 34 1.545 -11.463 -1.261 1.00 0.00 N ATOM 483 CA CYS A 34 0.595 -12.469 -0.840 1.00 0.00 C ATOM 484 C CYS A 34 1.341 -13.555 -0.088 1.00 0.00 C ATOM 485 O CYS A 34 1.895 -14.448 -0.711 1.00 0.00 O ATOM 486 CB CYS A 34 -0.098 -13.080 -2.047 1.00 0.00 C ATOM 487 SG CYS A 34 -1.352 -14.305 -1.635 1.00 0.00 S ATOM 0 H CYS A 34 1.916 -11.597 -2.202 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.158 -12.010 -0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.562 -12.283 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.652 -13.545 -2.686 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.011 -14.629 -2.708 1.00 0.00 H new ATOM 493 N PRO A 35 1.364 -13.506 1.256 1.00 0.00 N ATOM 494 CA PRO A 35 2.067 -14.490 2.087 1.00 0.00 C ATOM 495 C PRO A 35 1.901 -15.929 1.612 1.00 0.00 C ATOM 496 O PRO A 35 2.643 -16.816 2.034 1.00 0.00 O ATOM 497 CB PRO A 35 1.436 -14.309 3.479 1.00 0.00 C ATOM 498 CG PRO A 35 0.343 -13.303 3.306 1.00 0.00 C ATOM 499 CD PRO A 35 0.703 -12.504 2.088 1.00 0.00 C ATOM 0 HA PRO A 35 3.144 -14.322 2.058 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.042 -15.253 3.855 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.175 -13.962 4.201 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.622 -13.794 3.179 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.261 -12.661 4.183 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.177 -12.084 1.600 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.364 -11.671 2.327 1.00 0.00 H new ATOM 507 N GLU A 36 0.925 -16.164 0.753 1.00 0.00 N ATOM 508 CA GLU A 36 0.660 -17.496 0.251 1.00 0.00 C ATOM 509 C GLU A 36 1.523 -17.797 -0.962 1.00 0.00 C ATOM 510 O GLU A 36 2.441 -18.607 -0.894 1.00 0.00 O ATOM 511 CB GLU A 36 -0.817 -17.625 -0.101 1.00 0.00 C ATOM 512 CG GLU A 36 -1.681 -18.098 1.053 1.00 0.00 C ATOM 513 CD GLU A 36 -1.210 -19.412 1.639 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.330 -20.058 1.030 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.724 -19.799 2.708 1.00 0.00 O ATOM 0 H GLU A 36 0.301 -15.444 0.388 1.00 0.00 H new ATOM 0 HA GLU A 36 0.908 -18.220 1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.185 -16.659 -0.446 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.924 -18.322 -0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.684 -17.338 1.834 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.710 -18.207 0.710 1.00 0.00 H new ATOM 522 N CYS A 37 1.278 -17.095 -2.055 1.00 0.00 N ATOM 523 CA CYS A 37 2.087 -17.274 -3.254 1.00 0.00 C ATOM 524 C CYS A 37 3.235 -16.298 -3.191 1.00 0.00 C ATOM 525 O CYS A 37 4.237 -16.441 -3.884 1.00 0.00 O ATOM 526 CB CYS A 37 1.278 -17.042 -4.536 1.00 0.00 C ATOM 527 SG CYS A 37 0.196 -15.594 -4.489 1.00 0.00 S ATOM 0 H CYS A 37 0.534 -16.402 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 37 2.446 -18.303 -3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.969 -16.936 -5.372 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.672 -17.926 -4.733 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.225 -15.406 -3.273 1.00 0.00 H new ATOM 533 N GLY A 38 3.047 -15.296 -2.348 1.00 0.00 N ATOM 534 CA GLY A 38 4.020 -14.262 -2.156 1.00 0.00 C ATOM 535 C GLY A 38 4.191 -13.424 -3.395 1.00 0.00 C ATOM 536 O GLY A 38 5.287 -12.955 -3.704 1.00 0.00 O ATOM 0 H GLY A 38 2.207 -15.187 -1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.716 -13.626 -1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.976 -14.708 -1.883 1.00 0.00 H new ATOM 540 N LEU A 39 3.084 -13.232 -4.095 1.00 0.00 N ATOM 541 CA LEU A 39 3.064 -12.440 -5.307 1.00 0.00 C ATOM 542 C LEU A 39 3.164 -10.961 -4.954 1.00 0.00 C ATOM 543 O LEU A 39 2.712 -10.548 -3.887 1.00 0.00 O ATOM 544 CB LEU A 39 1.770 -12.717 -6.073 1.00 0.00 C ATOM 545 CG LEU A 39 0.595 -11.812 -5.700 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.365 -10.790 -6.789 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.666 -12.619 -5.441 1.00 0.00 C ATOM 0 H LEU A 39 2.177 -13.622 -3.837 1.00 0.00 H new ATOM 0 HA LEU A 39 3.913 -12.708 -5.936 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.967 -12.611 -7.140 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.479 -13.754 -5.904 1.00 0.00 H new ATOM 0 HG LEU A 39 0.844 -11.292 -4.775 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.473 -10.149 -6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.261 -10.182 -6.912 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.141 -11.301 -7.726 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.482 -11.945 -5.178 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.931 -13.177 -6.339 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.491 -13.314 -4.620 1.00 0.00 H new ATOM 559 N VAL A 40 3.784 -10.183 -5.832 1.00 0.00 N ATOM 560 CA VAL A 40 3.972 -8.766 -5.591 1.00 0.00 C ATOM 561 C VAL A 40 3.153 -7.913 -6.554 1.00 0.00 C ATOM 562 O VAL A 40 3.420 -7.883 -7.755 1.00 0.00 O ATOM 563 CB VAL A 40 5.462 -8.398 -5.719 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.688 -6.930 -5.405 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.301 -9.279 -4.808 1.00 0.00 C ATOM 0 H VAL A 40 4.165 -10.514 -6.718 1.00 0.00 H new ATOM 0 HA VAL A 40 3.626 -8.560 -4.578 1.00 0.00 H new ATOM 0 HB VAL A 40 5.771 -8.570 -6.750 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.748 -6.696 -5.503 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.115 -6.317 -6.101 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.363 -6.722 -4.386 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.352 -9.009 -4.908 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.986 -9.137 -3.774 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.167 -10.324 -5.088 1.00 0.00 H new ATOM 575 N VAL A 41 2.173 -7.196 -6.010 1.00 0.00 N ATOM 576 CA VAL A 41 1.336 -6.312 -6.814 1.00 0.00 C ATOM 577 C VAL A 41 1.475 -4.877 -6.328 1.00 0.00 C ATOM 578 O VAL A 41 1.433 -4.617 -5.127 1.00 0.00 O ATOM 579 CB VAL A 41 -0.164 -6.679 -6.744 1.00 0.00 C ATOM 580 CG1 VAL A 41 -1.022 -5.595 -7.382 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.440 -8.014 -7.402 1.00 0.00 C ATOM 0 H VAL A 41 1.940 -7.210 -5.017 1.00 0.00 H new ATOM 0 HA VAL A 41 1.679 -6.424 -7.843 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.427 -6.758 -5.689 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.073 -5.879 -7.319 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.868 -4.653 -6.856 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.740 -5.477 -8.428 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.504 -8.240 -7.334 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.144 -7.971 -8.450 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.129 -8.794 -6.896 1.00 0.00 H new