USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=5 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 142:sc= -1.44 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.4! C(o=-16!,f=-20!) USER MOD Set 1.3: A 34 CYS SG : rot 147:sc= -4.75! USER MOD Set 1.4: A 37 CYS SG : rot -31:sc= -3.32! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl -111:sc=-0.00958 (180deg=-2.44!) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.554 -11.634 -2.772 1.00 0.00 N ATOM 199 CA CYS A 15 -4.999 -12.471 -3.830 1.00 0.00 C ATOM 200 C CYS A 15 -6.112 -13.110 -4.659 1.00 0.00 C ATOM 201 O CYS A 15 -7.086 -13.625 -4.109 1.00 0.00 O ATOM 202 CB CYS A 15 -4.115 -13.562 -3.225 1.00 0.00 C ATOM 203 SG CYS A 15 -3.197 -14.535 -4.441 1.00 0.00 S ATOM 0 HA CYS A 15 -4.398 -11.839 -4.485 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.407 -13.100 -2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.739 -14.234 -2.636 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.009 -14.794 -3.982 1.00 0.00 H new ATOM 209 N PRO A 16 -5.982 -13.093 -5.998 1.00 0.00 N ATOM 210 CA PRO A 16 -6.984 -13.683 -6.892 1.00 0.00 C ATOM 211 C PRO A 16 -7.062 -15.201 -6.751 1.00 0.00 C ATOM 212 O PRO A 16 -8.056 -15.820 -7.129 1.00 0.00 O ATOM 213 CB PRO A 16 -6.489 -13.301 -8.290 1.00 0.00 C ATOM 214 CG PRO A 16 -5.027 -13.070 -8.126 1.00 0.00 C ATOM 215 CD PRO A 16 -4.853 -12.508 -6.744 1.00 0.00 C ATOM 0 HA PRO A 16 -7.988 -13.323 -6.670 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.686 -14.095 -9.010 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.992 -12.406 -8.657 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.469 -13.999 -8.243 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.654 -12.377 -8.880 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.894 -12.793 -6.311 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.892 -11.419 -6.744 1.00 0.00 H new ATOM 223 N ASN A 17 -6.004 -15.795 -6.204 1.00 0.00 N ATOM 224 CA ASN A 17 -5.949 -17.240 -6.012 1.00 0.00 C ATOM 225 C ASN A 17 -5.904 -17.605 -4.526 1.00 0.00 C ATOM 226 O ASN A 17 -6.055 -18.771 -4.164 1.00 0.00 O ATOM 227 CB ASN A 17 -4.725 -17.819 -6.727 1.00 0.00 C ATOM 228 CG ASN A 17 -5.094 -18.544 -8.006 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.403 -17.920 -9.021 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.062 -19.871 -7.963 1.00 0.00 N ATOM 0 H ASN A 17 -5.173 -15.296 -5.886 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.856 -17.669 -6.439 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.027 -17.014 -6.957 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.208 -18.507 -6.058 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.299 -20.414 -8.793 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.800 -20.347 -7.100 1.00 0.00 H new ATOM 237 N HIS A 18 -5.709 -16.605 -3.669 1.00 0.00 N ATOM 238 CA HIS A 18 -5.659 -16.835 -2.230 1.00 0.00 C ATOM 239 C HIS A 18 -6.567 -15.853 -1.496 1.00 0.00 C ATOM 240 O HIS A 18 -6.127 -14.785 -1.073 1.00 0.00 O ATOM 241 CB HIS A 18 -4.231 -16.705 -1.705 1.00 0.00 C ATOM 242 CG HIS A 18 -3.297 -17.782 -2.164 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.102 -17.513 -2.789 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.361 -19.130 -2.046 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.464 -18.643 -3.031 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.207 -19.641 -2.593 1.00 0.00 N ATOM 0 H HIS A 18 -5.584 -15.631 -3.946 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.009 -17.850 -2.044 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.831 -15.739 -2.014 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.257 -16.705 -0.615 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.761 -16.582 -3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.167 -19.697 -1.605 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.499 -18.735 -3.506 1.00 0.00 H new ATOM 255 N PRO A 19 -7.853 -16.202 -1.328 1.00 0.00 N ATOM 256 CA PRO A 19 -8.813 -15.340 -0.635 1.00 0.00 C ATOM 257 C PRO A 19 -8.389 -15.061 0.802 1.00 0.00 C ATOM 258 O PRO A 19 -8.622 -13.973 1.331 1.00 0.00 O ATOM 259 CB PRO A 19 -10.121 -16.143 -0.665 1.00 0.00 C ATOM 260 CG PRO A 19 -9.717 -17.548 -0.963 1.00 0.00 C ATOM 261 CD PRO A 19 -8.466 -17.458 -1.788 1.00 0.00 C ATOM 0 HA PRO A 19 -8.899 -14.362 -1.109 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.643 -16.079 0.289 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.800 -15.760 -1.427 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.538 -18.105 -0.043 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.504 -18.073 -1.505 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.810 -18.312 -1.620 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.688 -17.431 -2.855 1.00 0.00 H new ATOM 269 N ASP A 20 -7.764 -16.053 1.427 1.00 0.00 N ATOM 270 CA ASP A 20 -7.306 -15.923 2.804 1.00 0.00 C ATOM 271 C ASP A 20 -5.982 -15.163 2.879 1.00 0.00 C ATOM 272 O ASP A 20 -5.679 -14.531 3.890 1.00 0.00 O ATOM 273 CB ASP A 20 -7.153 -17.305 3.443 1.00 0.00 C ATOM 274 CG ASP A 20 -8.209 -17.575 4.497 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.319 -18.011 4.128 1.00 0.00 O ATOM 276 OD2 ASP A 20 -7.924 -17.351 5.693 1.00 0.00 O ATOM 0 H ASP A 20 -7.563 -16.957 1.000 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.055 -15.354 3.354 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.213 -18.069 2.668 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.164 -17.386 3.894 1.00 0.00 H new ATOM 281 N ALA A 21 -5.195 -15.230 1.808 1.00 0.00 N ATOM 282 CA ALA A 21 -3.905 -14.548 1.768 1.00 0.00 C ATOM 283 C ALA A 21 -4.066 -13.081 1.387 1.00 0.00 C ATOM 284 O ALA A 21 -3.972 -12.713 0.215 1.00 0.00 O ATOM 285 CB ALA A 21 -2.968 -15.244 0.807 1.00 0.00 C ATOM 0 H ALA A 21 -5.427 -15.747 0.960 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.474 -14.589 2.768 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.011 -14.722 0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.814 -16.274 1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.402 -15.239 -0.193 1.00 0.00 H new ATOM 291 N ILE A 22 -4.342 -12.270 2.398 1.00 0.00 N ATOM 292 CA ILE A 22 -4.557 -10.839 2.217 1.00 0.00 C ATOM 293 C ILE A 22 -3.273 -10.088 1.858 1.00 0.00 C ATOM 294 O ILE A 22 -2.706 -9.385 2.694 1.00 0.00 O ATOM 295 CB ILE A 22 -5.175 -10.195 3.473 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.222 -11.123 4.098 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.794 -8.852 3.121 1.00 0.00 C ATOM 298 CD1 ILE A 22 -5.782 -11.726 5.415 1.00 0.00 C ATOM 0 H ILE A 22 -4.423 -12.583 3.365 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.251 -10.753 1.381 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.384 -10.034 4.206 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.145 -10.565 4.253 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.449 -11.926 3.397 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.228 -8.406 4.016 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.025 -8.190 2.722 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.573 -8.996 2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.571 -12.372 5.801 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.876 -12.312 5.262 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.582 -10.929 6.131 1.00 0.00 H new ATOM 310 N LEU A 23 -2.832 -10.245 0.596 1.00 0.00 N ATOM 311 CA LEU A 23 -1.619 -9.578 0.094 1.00 0.00 C ATOM 312 C LEU A 23 -1.224 -8.431 1.009 1.00 0.00 C ATOM 313 O LEU A 23 -1.915 -7.423 1.092 1.00 0.00 O ATOM 314 CB LEU A 23 -1.834 -9.038 -1.324 1.00 0.00 C ATOM 315 CG LEU A 23 -1.438 -9.982 -2.460 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.653 -10.765 -2.935 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.808 -9.199 -3.606 1.00 0.00 C ATOM 0 H LEU A 23 -3.300 -10.830 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.821 -10.320 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.887 -8.782 -1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.267 -8.113 -1.431 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.697 -10.691 -2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.361 -11.434 -3.744 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.055 -11.350 -2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.414 -10.073 -3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.532 -9.885 -4.407 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.523 -8.469 -3.984 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.082 -8.682 -3.247 1.00 0.00 H new ATOM 329 N VAL A 24 -0.136 -8.605 1.724 1.00 0.00 N ATOM 330 CA VAL A 24 0.313 -7.594 2.657 1.00 0.00 C ATOM 331 C VAL A 24 1.011 -6.444 1.949 1.00 0.00 C ATOM 332 O VAL A 24 1.397 -6.553 0.789 1.00 0.00 O ATOM 333 CB VAL A 24 1.216 -8.214 3.727 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.362 -7.283 4.921 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.635 -9.559 4.144 1.00 0.00 C ATOM 0 H VAL A 24 0.454 -9.435 1.678 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.568 -7.180 3.148 1.00 0.00 H new ATOM 0 HB VAL A 24 2.214 -8.367 3.316 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.008 -7.746 5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.802 -6.340 4.596 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.381 -7.094 5.357 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.271 -10.009 4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.367 -9.413 4.547 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.585 -10.218 3.277 1.00 0.00 H new ATOM 345 N GLU A 25 1.133 -5.335 2.658 1.00 0.00 N ATOM 346 CA GLU A 25 1.734 -4.146 2.128 1.00 0.00 C ATOM 347 C GLU A 25 3.234 -4.239 2.190 1.00 0.00 C ATOM 348 O GLU A 25 3.819 -4.624 3.202 1.00 0.00 O ATOM 349 CB GLU A 25 1.248 -2.915 2.895 1.00 0.00 C ATOM 350 CG GLU A 25 -0.058 -2.346 2.366 1.00 0.00 C ATOM 351 CD GLU A 25 0.153 -1.148 1.460 1.00 0.00 C ATOM 352 OE1 GLU A 25 0.798 -0.175 1.903 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.326 -1.184 0.307 1.00 0.00 O ATOM 0 H GLU A 25 0.813 -5.244 3.622 1.00 0.00 H new ATOM 0 HA GLU A 25 1.436 -4.047 1.084 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.121 -3.178 3.945 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.016 -2.143 2.850 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.593 -3.122 1.818 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.690 -2.056 3.205 1.00 0.00 H new ATOM 446 N MET A 32 2.592 -5.123 -2.840 1.00 0.00 N ATOM 447 CA MET A 32 1.738 -6.049 -2.102 1.00 0.00 C ATOM 448 C MET A 32 2.122 -7.511 -2.299 1.00 0.00 C ATOM 449 O MET A 32 2.144 -8.023 -3.412 1.00 0.00 O ATOM 450 CB MET A 32 0.309 -5.828 -2.531 1.00 0.00 C ATOM 451 CG MET A 32 -0.309 -4.581 -1.921 1.00 0.00 C ATOM 452 SD MET A 32 -1.431 -3.733 -3.046 1.00 0.00 S ATOM 453 CE MET A 32 -0.299 -2.625 -3.882 1.00 0.00 C ATOM 0 HA MET A 32 1.866 -5.843 -1.039 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.270 -5.752 -3.618 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.287 -6.696 -2.250 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.850 -4.855 -1.015 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.485 -3.896 -1.623 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.510 -1.598 -3.586 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.726 -2.878 -3.609 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.423 -2.724 -4.960 1.00 0.00 H new ATOM 463 N ILE A 33 2.463 -8.157 -1.196 1.00 0.00 N ATOM 464 CA ILE A 33 2.901 -9.543 -1.199 1.00 0.00 C ATOM 465 C ILE A 33 1.850 -10.483 -0.620 1.00 0.00 C ATOM 466 O ILE A 33 1.406 -10.314 0.514 1.00 0.00 O ATOM 467 CB ILE A 33 4.199 -9.622 -0.365 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.990 -10.895 -0.630 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.884 -9.494 1.113 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.217 -12.152 -0.342 1.00 0.00 C ATOM 0 H ILE A 33 2.444 -7.732 -0.269 1.00 0.00 H new ATOM 0 HA ILE A 33 3.069 -9.862 -2.228 1.00 0.00 H new ATOM 0 HB ILE A 33 4.828 -8.788 -0.675 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.309 -10.905 -1.672 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.893 -10.886 -0.020 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.808 -9.551 1.688 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.399 -8.536 1.300 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.218 -10.303 1.414 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.842 -13.020 -0.553 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.921 -12.165 0.707 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.327 -12.184 -0.971 1.00 0.00 H new ATOM 482 N CYS A 34 1.487 -11.500 -1.395 1.00 0.00 N ATOM 483 CA CYS A 34 0.529 -12.492 -0.942 1.00 0.00 C ATOM 484 C CYS A 34 1.278 -13.581 -0.191 1.00 0.00 C ATOM 485 O CYS A 34 1.809 -14.489 -0.812 1.00 0.00 O ATOM 486 CB CYS A 34 -0.210 -13.109 -2.127 1.00 0.00 C ATOM 487 SG CYS A 34 -1.294 -14.482 -1.690 1.00 0.00 S ATOM 0 H CYS A 34 1.843 -11.655 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.203 -12.013 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.802 -12.334 -2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.522 -13.457 -2.856 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.328 -14.486 -2.478 1.00 0.00 H new ATOM 493 N PRO A 35 1.326 -13.514 1.150 1.00 0.00 N ATOM 494 CA PRO A 35 2.034 -14.494 1.983 1.00 0.00 C ATOM 495 C PRO A 35 1.848 -15.943 1.541 1.00 0.00 C ATOM 496 O PRO A 35 2.585 -16.824 1.983 1.00 0.00 O ATOM 497 CB PRO A 35 1.435 -14.282 3.385 1.00 0.00 C ATOM 498 CG PRO A 35 0.345 -13.274 3.213 1.00 0.00 C ATOM 499 CD PRO A 35 0.690 -12.494 1.980 1.00 0.00 C ATOM 0 HA PRO A 35 3.111 -14.338 1.925 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.044 -15.216 3.789 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.192 -13.925 4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.624 -13.762 3.107 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.279 -12.620 4.082 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.194 -12.071 1.503 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.363 -11.664 2.196 1.00 0.00 H new ATOM 507 N GLU A 36 0.866 -16.198 0.696 1.00 0.00 N ATOM 508 CA GLU A 36 0.596 -17.549 0.240 1.00 0.00 C ATOM 509 C GLU A 36 1.406 -17.880 -1.005 1.00 0.00 C ATOM 510 O GLU A 36 2.304 -18.713 -0.964 1.00 0.00 O ATOM 511 CB GLU A 36 -0.897 -17.713 -0.027 1.00 0.00 C ATOM 512 CG GLU A 36 -1.654 -18.355 1.124 1.00 0.00 C ATOM 513 CD GLU A 36 -1.211 -19.780 1.394 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.144 -19.962 2.017 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.932 -20.714 0.984 1.00 0.00 O ATOM 0 H GLU A 36 0.243 -15.488 0.312 1.00 0.00 H new ATOM 0 HA GLU A 36 0.896 -18.247 1.022 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.330 -16.735 -0.235 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.033 -18.319 -0.923 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.512 -17.758 2.025 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.721 -18.347 0.901 1.00 0.00 H new ATOM 522 N CYS A 37 1.139 -17.178 -2.095 1.00 0.00 N ATOM 523 CA CYS A 37 1.905 -17.385 -3.321 1.00 0.00 C ATOM 524 C CYS A 37 3.076 -16.431 -3.303 1.00 0.00 C ATOM 525 O CYS A 37 4.060 -16.597 -4.019 1.00 0.00 O ATOM 526 CB CYS A 37 1.054 -17.138 -4.576 1.00 0.00 C ATOM 527 SG CYS A 37 0.047 -15.638 -4.519 1.00 0.00 S ATOM 0 H CYS A 37 0.409 -16.469 -2.160 1.00 0.00 H new ATOM 0 HA CYS A 37 2.241 -18.421 -3.359 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.714 -17.084 -5.442 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.398 -17.995 -4.728 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.291 -15.389 -3.289 1.00 0.00 H new ATOM 533 N GLY A 38 2.925 -15.419 -2.464 1.00 0.00 N ATOM 534 CA GLY A 38 3.910 -14.394 -2.302 1.00 0.00 C ATOM 535 C GLY A 38 4.060 -13.564 -3.545 1.00 0.00 C ATOM 536 O GLY A 38 5.154 -13.116 -3.891 1.00 0.00 O ATOM 0 H GLY A 38 2.101 -15.296 -1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.632 -13.751 -1.467 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.869 -14.847 -2.050 1.00 0.00 H new ATOM 540 N LEU A 39 2.937 -13.356 -4.206 1.00 0.00 N ATOM 541 CA LEU A 39 2.886 -12.569 -5.418 1.00 0.00 C ATOM 542 C LEU A 39 3.053 -11.103 -5.076 1.00 0.00 C ATOM 543 O LEU A 39 2.607 -10.659 -4.019 1.00 0.00 O ATOM 544 CB LEU A 39 1.547 -12.788 -6.105 1.00 0.00 C ATOM 545 CG LEU A 39 0.427 -11.893 -5.581 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.271 -10.700 -6.486 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.878 -12.652 -5.460 1.00 0.00 C ATOM 0 H LEU A 39 2.034 -13.730 -3.915 1.00 0.00 H new ATOM 0 HA LEU A 39 3.690 -12.875 -6.088 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.666 -12.615 -7.175 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.253 -13.830 -5.982 1.00 0.00 H new ATOM 0 HG LEU A 39 0.695 -11.552 -4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.529 -10.061 -6.111 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.204 -10.137 -6.510 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.025 -11.037 -7.493 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.654 -11.985 -5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.170 -13.032 -6.439 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.751 -13.486 -4.770 1.00 0.00 H new ATOM 559 N VAL A 40 3.724 -10.364 -5.939 1.00 0.00 N ATOM 560 CA VAL A 40 3.974 -8.967 -5.684 1.00 0.00 C ATOM 561 C VAL A 40 3.221 -8.072 -6.657 1.00 0.00 C ATOM 562 O VAL A 40 3.488 -8.075 -7.858 1.00 0.00 O ATOM 563 CB VAL A 40 5.487 -8.659 -5.761 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.829 -7.432 -4.937 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.318 -9.853 -5.296 1.00 0.00 C ATOM 0 H VAL A 40 4.103 -10.711 -6.820 1.00 0.00 H new ATOM 0 HA VAL A 40 3.613 -8.756 -4.677 1.00 0.00 H new ATOM 0 HB VAL A 40 5.730 -8.459 -6.804 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.899 -7.234 -5.006 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.276 -6.573 -5.317 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.559 -7.606 -3.896 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.378 -9.606 -5.361 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.064 -10.093 -4.263 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.106 -10.713 -5.931 1.00 0.00 H new ATOM 575 N VAL A 41 2.297 -7.279 -6.122 1.00 0.00 N ATOM 576 CA VAL A 41 1.533 -6.341 -6.930 1.00 0.00 C ATOM 577 C VAL A 41 1.720 -4.931 -6.396 1.00 0.00 C ATOM 578 O VAL A 41 1.611 -4.699 -5.195 1.00 0.00 O ATOM 579 CB VAL A 41 0.017 -6.628 -6.931 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.728 -5.594 -7.764 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.282 -8.023 -7.436 1.00 0.00 C ATOM 0 H VAL A 41 2.061 -7.269 -5.130 1.00 0.00 H new ATOM 0 HA VAL A 41 1.908 -6.450 -7.947 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.329 -6.562 -5.900 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.795 -5.816 -7.750 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.559 -4.601 -7.348 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.364 -5.624 -8.791 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.359 -8.192 -7.423 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.090 -8.128 -8.455 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.207 -8.755 -6.794 1.00 0.00 H new