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 149:sc= -1.86 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -4.77! C(o=-20!,f=-28!) USER MOD Set 1.3: A 34 CYS SG : rot -131:sc= -4.29 USER MOD Set 1.4: A 37 CYS SG : rot -64:sc= -9.1! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl -163:sc= 0 (180deg=-0.551) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.806 -11.646 -3.047 1.00 0.00 N ATOM 199 CA CYS A 15 -5.148 -12.463 -4.059 1.00 0.00 C ATOM 200 C CYS A 15 -6.173 -13.218 -4.903 1.00 0.00 C ATOM 201 O CYS A 15 -7.122 -13.793 -4.370 1.00 0.00 O ATOM 202 CB CYS A 15 -4.190 -13.452 -3.395 1.00 0.00 C ATOM 203 SG CYS A 15 -3.063 -14.279 -4.540 1.00 0.00 S ATOM 0 HA CYS A 15 -4.583 -11.801 -4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.603 -12.923 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.774 -14.207 -2.869 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.947 -14.549 -3.931 1.00 0.00 H new ATOM 209 N PRO A 16 -5.996 -13.234 -6.238 1.00 0.00 N ATOM 210 CA PRO A 16 -6.912 -13.931 -7.145 1.00 0.00 C ATOM 211 C PRO A 16 -6.874 -15.443 -6.954 1.00 0.00 C ATOM 212 O PRO A 16 -7.815 -16.149 -7.318 1.00 0.00 O ATOM 213 CB PRO A 16 -6.397 -13.556 -8.537 1.00 0.00 C ATOM 214 CG PRO A 16 -4.965 -13.209 -8.329 1.00 0.00 C ATOM 215 CD PRO A 16 -4.891 -12.582 -6.966 1.00 0.00 C ATOM 0 HA PRO A 16 -7.950 -13.646 -6.971 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.506 -14.385 -9.236 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.952 -12.714 -8.951 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.335 -14.097 -8.386 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.614 -12.519 -9.097 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.929 -12.767 -6.489 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.021 -11.501 -7.012 1.00 0.00 H new ATOM 223 N ASN A 17 -5.781 -15.936 -6.376 1.00 0.00 N ATOM 224 CA ASN A 17 -5.623 -17.364 -6.134 1.00 0.00 C ATOM 225 C ASN A 17 -5.821 -17.690 -4.656 1.00 0.00 C ATOM 226 O ASN A 17 -6.266 -18.783 -4.307 1.00 0.00 O ATOM 227 CB ASN A 17 -4.238 -17.830 -6.590 1.00 0.00 C ATOM 228 CG ASN A 17 -4.277 -18.534 -7.933 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.764 -17.983 -8.921 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.762 -19.756 -7.976 1.00 0.00 N ATOM 0 H ASN A 17 -4.993 -15.366 -6.067 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.384 -17.891 -6.710 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.571 -16.970 -6.653 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.820 -18.504 -5.842 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.759 -20.278 -8.852 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.369 -20.174 -7.133 1.00 0.00 H new ATOM 237 N HIS A 18 -5.493 -16.733 -3.794 1.00 0.00 N ATOM 238 CA HIS A 18 -5.640 -16.919 -2.355 1.00 0.00 C ATOM 239 C HIS A 18 -6.621 -15.911 -1.770 1.00 0.00 C ATOM 240 O HIS A 18 -6.219 -14.837 -1.324 1.00 0.00 O ATOM 241 CB HIS A 18 -4.295 -16.771 -1.651 1.00 0.00 C ATOM 242 CG HIS A 18 -3.233 -17.704 -2.138 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.036 -17.257 -2.636 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.179 -19.055 -2.183 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.282 -18.288 -2.973 1.00 0.00 C ATOM 246 NE2 HIS A 18 -1.952 -19.393 -2.706 1.00 0.00 N ATOM 0 H HIS A 18 -5.124 -15.822 -4.066 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.025 -17.926 -2.195 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.945 -15.746 -1.775 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.439 -16.931 -0.583 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.953 -19.739 -1.868 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.289 -18.236 -3.394 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.615 -20.343 -2.862 1.00 0.00 H new ATOM 255 N PRO A 19 -7.920 -16.241 -1.744 1.00 0.00 N ATOM 256 CA PRO A 19 -8.933 -15.348 -1.187 1.00 0.00 C ATOM 257 C PRO A 19 -8.628 -15.017 0.268 1.00 0.00 C ATOM 258 O PRO A 19 -8.937 -13.927 0.750 1.00 0.00 O ATOM 259 CB PRO A 19 -10.239 -16.146 -1.304 1.00 0.00 C ATOM 260 CG PRO A 19 -9.819 -17.562 -1.514 1.00 0.00 C ATOM 261 CD PRO A 19 -8.500 -17.503 -2.230 1.00 0.00 C ATOM 0 HA PRO A 19 -8.978 -14.392 -1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.844 -16.045 -0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.845 -15.788 -2.136 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.723 -18.085 -0.563 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.558 -18.105 -2.103 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.869 -18.358 -1.987 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.627 -17.499 -3.313 1.00 0.00 H new ATOM 269 N ASP A 20 -8.017 -15.974 0.961 1.00 0.00 N ATOM 270 CA ASP A 20 -7.664 -15.801 2.364 1.00 0.00 C ATOM 271 C ASP A 20 -6.363 -15.014 2.518 1.00 0.00 C ATOM 272 O ASP A 20 -6.224 -14.212 3.442 1.00 0.00 O ATOM 273 CB ASP A 20 -7.532 -17.164 3.046 1.00 0.00 C ATOM 274 CG ASP A 20 -8.877 -17.820 3.287 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.753 -17.173 3.898 1.00 0.00 O ATOM 276 OD2 ASP A 20 -9.055 -18.983 2.863 1.00 0.00 O ATOM 0 H ASP A 20 -7.756 -16.880 0.571 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.462 -15.233 2.842 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.917 -17.818 2.429 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.014 -17.043 3.997 1.00 0.00 H new ATOM 281 N ALA A 21 -5.411 -15.238 1.612 1.00 0.00 N ATOM 282 CA ALA A 21 -4.133 -14.534 1.668 1.00 0.00 C ATOM 283 C ALA A 21 -4.306 -13.072 1.276 1.00 0.00 C ATOM 284 O ALA A 21 -4.252 -12.719 0.097 1.00 0.00 O ATOM 285 CB ALA A 21 -3.106 -15.205 0.775 1.00 0.00 C ATOM 0 H ALA A 21 -5.500 -15.896 0.838 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.771 -14.575 2.695 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.163 -14.662 0.834 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.954 -16.233 1.104 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.462 -15.202 -0.255 1.00 0.00 H new ATOM 291 N ILE A 22 -4.550 -12.246 2.282 1.00 0.00 N ATOM 292 CA ILE A 22 -4.774 -10.822 2.073 1.00 0.00 C ATOM 293 C ILE A 22 -3.478 -10.042 1.862 1.00 0.00 C ATOM 294 O ILE A 22 -3.080 -9.246 2.710 1.00 0.00 O ATOM 295 CB ILE A 22 -5.560 -10.194 3.239 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.764 -11.066 3.609 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.010 -8.790 2.870 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.785 -11.485 5.063 1.00 0.00 C ATOM 0 H ILE A 22 -4.598 -12.539 3.258 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.364 -10.751 1.159 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.905 -10.133 4.108 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.680 -10.520 3.384 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.762 -11.958 2.983 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.565 -8.355 3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.138 -8.173 2.654 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.651 -8.833 1.989 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.665 -12.100 5.252 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.886 -12.059 5.289 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.819 -10.599 5.697 1.00 0.00 H new ATOM 310 N LEU A 23 -2.841 -10.292 0.712 1.00 0.00 N ATOM 311 CA LEU A 23 -1.587 -9.627 0.332 1.00 0.00 C ATOM 312 C LEU A 23 -1.293 -8.442 1.243 1.00 0.00 C ATOM 313 O LEU A 23 -2.109 -7.544 1.407 1.00 0.00 O ATOM 314 CB LEU A 23 -1.656 -9.158 -1.120 1.00 0.00 C ATOM 315 CG LEU A 23 -1.172 -10.180 -2.144 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.334 -10.746 -2.944 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.127 -9.571 -3.062 1.00 0.00 C ATOM 0 H LEU A 23 -3.179 -10.960 0.019 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.779 -10.351 0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.687 -8.891 -1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.061 -8.251 -1.223 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.708 -11.004 -1.602 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.959 -11.472 -3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.036 -11.235 -2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.841 -9.938 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.203 -10.318 -3.784 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.558 -8.721 -3.591 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.725 -9.236 -2.471 1.00 0.00 H new ATOM 329 N VAL A 24 -0.144 -8.454 1.869 1.00 0.00 N ATOM 330 CA VAL A 24 0.197 -7.391 2.785 1.00 0.00 C ATOM 331 C VAL A 24 0.826 -6.203 2.082 1.00 0.00 C ATOM 332 O VAL A 24 1.359 -6.319 0.985 1.00 0.00 O ATOM 333 CB VAL A 24 1.092 -7.920 3.903 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.293 -6.871 4.987 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.463 -9.184 4.468 1.00 0.00 C ATOM 0 H VAL A 24 0.566 -9.179 1.765 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.730 -7.028 3.228 1.00 0.00 H new ATOM 0 HB VAL A 24 2.079 -8.153 3.503 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.934 -7.275 5.770 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.761 -5.987 4.555 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.327 -6.599 5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.090 -9.576 5.269 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.527 -8.953 4.862 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.374 -9.930 3.679 1.00 0.00 H new ATOM 345 N GLU A 25 0.732 -5.059 2.739 1.00 0.00 N ATOM 346 CA GLU A 25 1.249 -3.821 2.219 1.00 0.00 C ATOM 347 C GLU A 25 2.748 -3.781 2.377 1.00 0.00 C ATOM 348 O GLU A 25 3.278 -3.988 3.468 1.00 0.00 O ATOM 349 CB GLU A 25 0.607 -2.628 2.933 1.00 0.00 C ATOM 350 CG GLU A 25 -0.343 -1.832 2.053 1.00 0.00 C ATOM 351 CD GLU A 25 -0.082 -0.340 2.111 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.091 0.052 2.284 1.00 0.00 O ATOM 353 OE2 GLU A 25 -1.051 0.439 1.984 1.00 0.00 O ATOM 0 H GLU A 25 0.290 -4.971 3.654 1.00 0.00 H new ATOM 0 HA GLU A 25 1.004 -3.759 1.159 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.064 -2.988 3.807 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.393 -1.966 3.296 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.249 -2.173 1.022 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.370 -2.029 2.362 1.00 0.00 H new ATOM 446 N MET A 32 2.507 -5.205 -2.610 1.00 0.00 N ATOM 447 CA MET A 32 1.687 -6.075 -1.805 1.00 0.00 C ATOM 448 C MET A 32 2.122 -7.528 -1.938 1.00 0.00 C ATOM 449 O MET A 32 2.132 -8.094 -3.022 1.00 0.00 O ATOM 450 CB MET A 32 0.262 -5.892 -2.254 1.00 0.00 C ATOM 451 CG MET A 32 -0.340 -4.573 -1.802 1.00 0.00 C ATOM 452 SD MET A 32 -2.139 -4.633 -1.692 1.00 0.00 S ATOM 453 CE MET A 32 -2.543 -5.471 -3.223 1.00 0.00 C ATOM 0 HA MET A 32 1.790 -5.819 -0.750 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.220 -5.950 -3.342 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.343 -6.712 -1.867 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.071 -4.305 -0.829 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.048 -3.787 -2.499 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.598 -5.321 -3.452 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.935 -5.065 -4.031 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.342 -6.537 -3.118 1.00 0.00 H new ATOM 463 N ILE A 33 2.533 -8.110 -0.835 1.00 0.00 N ATOM 464 CA ILE A 33 3.025 -9.471 -0.829 1.00 0.00 C ATOM 465 C ILE A 33 1.974 -10.456 -0.340 1.00 0.00 C ATOM 466 O ILE A 33 1.415 -10.300 0.741 1.00 0.00 O ATOM 467 CB ILE A 33 4.281 -9.532 0.067 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.294 -10.565 -0.437 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.898 -9.797 1.512 1.00 0.00 C ATOM 470 CD1 ILE A 33 5.122 -11.944 0.162 1.00 0.00 C ATOM 0 H ILE A 33 2.536 -7.658 0.079 1.00 0.00 H new ATOM 0 HA ILE A 33 3.272 -9.759 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 33 4.768 -8.558 0.016 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.212 -10.639 -1.521 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.300 -10.208 -0.217 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.798 -9.836 2.126 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.250 -8.997 1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.371 -10.749 1.580 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.877 -12.615 -0.247 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.235 -11.887 1.245 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.130 -12.325 -0.080 1.00 0.00 H new ATOM 482 N CYS A 34 1.708 -11.481 -1.134 1.00 0.00 N ATOM 483 CA CYS A 34 0.746 -12.486 -0.738 1.00 0.00 C ATOM 484 C CYS A 34 1.453 -13.543 0.088 1.00 0.00 C ATOM 485 O CYS A 34 2.085 -14.419 -0.471 1.00 0.00 O ATOM 486 CB CYS A 34 0.119 -13.133 -1.962 1.00 0.00 C ATOM 487 SG CYS A 34 -1.441 -13.974 -1.625 1.00 0.00 S ATOM 0 H CYS A 34 2.141 -11.635 -2.045 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.043 -12.016 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.048 -12.368 -2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.824 -13.850 -2.383 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.413 -15.165 -2.146 1.00 0.00 H new ATOM 493 N PRO A 35 1.351 -13.489 1.427 1.00 0.00 N ATOM 494 CA PRO A 35 2.004 -14.450 2.321 1.00 0.00 C ATOM 495 C PRO A 35 1.951 -15.889 1.813 1.00 0.00 C ATOM 496 O PRO A 35 2.728 -16.739 2.247 1.00 0.00 O ATOM 497 CB PRO A 35 1.221 -14.314 3.639 1.00 0.00 C ATOM 498 CG PRO A 35 0.147 -13.303 3.382 1.00 0.00 C ATOM 499 CD PRO A 35 0.587 -12.504 2.189 1.00 0.00 C ATOM 0 HA PRO A 35 3.069 -14.236 2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.792 -15.270 3.938 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.875 -13.991 4.449 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.808 -13.792 3.190 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.006 -12.658 4.250 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.260 -12.118 1.622 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.197 -11.647 2.475 1.00 0.00 H new ATOM 507 N GLU A 36 1.016 -16.161 0.916 1.00 0.00 N ATOM 508 CA GLU A 36 0.836 -17.497 0.373 1.00 0.00 C ATOM 509 C GLU A 36 1.684 -17.707 -0.873 1.00 0.00 C ATOM 510 O GLU A 36 2.613 -18.510 -0.871 1.00 0.00 O ATOM 511 CB GLU A 36 -0.639 -17.724 0.046 1.00 0.00 C ATOM 512 CG GLU A 36 -1.457 -18.258 1.210 1.00 0.00 C ATOM 513 CD GLU A 36 -0.823 -19.467 1.870 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.022 -20.155 1.203 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.126 -19.726 3.053 1.00 0.00 O ATOM 0 H GLU A 36 0.366 -15.467 0.547 1.00 0.00 H new ATOM 0 HA GLU A 36 1.160 -18.218 1.124 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.075 -16.783 -0.289 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.712 -18.423 -0.787 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.582 -17.469 1.952 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.453 -18.524 0.856 1.00 0.00 H new ATOM 522 N CYS A 37 1.413 -16.942 -1.920 1.00 0.00 N ATOM 523 CA CYS A 37 2.207 -17.039 -3.142 1.00 0.00 C ATOM 524 C CYS A 37 3.362 -16.077 -3.024 1.00 0.00 C ATOM 525 O CYS A 37 4.360 -16.179 -3.732 1.00 0.00 O ATOM 526 CB CYS A 37 1.390 -16.724 -4.411 1.00 0.00 C ATOM 527 SG CYS A 37 -0.035 -15.657 -4.159 1.00 0.00 S ATOM 0 H CYS A 37 0.660 -16.255 -1.952 1.00 0.00 H new ATOM 0 HA CYS A 37 2.555 -18.067 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.050 -16.256 -5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.048 -17.663 -4.846 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.895 -16.256 -3.390 1.00 0.00 H new ATOM 533 N GLY A 38 3.190 -15.135 -2.110 1.00 0.00 N ATOM 534 CA GLY A 38 4.172 -14.122 -1.856 1.00 0.00 C ATOM 535 C GLY A 38 4.387 -13.240 -3.055 1.00 0.00 C ATOM 536 O GLY A 38 5.464 -12.676 -3.254 1.00 0.00 O ATOM 0 H GLY A 38 2.357 -15.061 -1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.856 -13.513 -1.009 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.115 -14.592 -1.576 1.00 0.00 H new ATOM 540 N LEU A 39 3.336 -13.117 -3.848 1.00 0.00 N ATOM 541 CA LEU A 39 3.354 -12.298 -5.039 1.00 0.00 C ATOM 542 C LEU A 39 3.372 -10.829 -4.656 1.00 0.00 C ATOM 543 O LEU A 39 2.826 -10.453 -3.618 1.00 0.00 O ATOM 544 CB LEU A 39 2.108 -12.586 -5.861 1.00 0.00 C ATOM 545 CG LEU A 39 0.845 -11.912 -5.322 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.517 -10.707 -6.148 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.318 -12.870 -5.306 1.00 0.00 C ATOM 0 H LEU A 39 2.446 -13.585 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 39 4.246 -12.528 -5.621 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.276 -12.256 -6.886 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.947 -13.664 -5.895 1.00 0.00 H new ATOM 0 HG LEU A 39 1.035 -11.600 -4.295 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.384 -10.233 -5.758 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.346 -10.001 -6.107 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.349 -11.009 -7.182 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.202 -12.363 -4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.516 -13.219 -6.319 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.079 -13.722 -4.669 1.00 0.00 H new ATOM 559 N VAL A 40 4.007 -10.012 -5.485 1.00 0.00 N ATOM 560 CA VAL A 40 4.108 -8.591 -5.228 1.00 0.00 C ATOM 561 C VAL A 40 3.266 -7.799 -6.213 1.00 0.00 C ATOM 562 O VAL A 40 3.501 -7.839 -7.420 1.00 0.00 O ATOM 563 CB VAL A 40 5.571 -8.119 -5.315 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.690 -6.662 -4.907 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.468 -8.997 -4.455 1.00 0.00 C ATOM 0 H VAL A 40 4.461 -10.317 -6.346 1.00 0.00 H new ATOM 0 HA VAL A 40 3.735 -8.415 -4.219 1.00 0.00 H new ATOM 0 HB VAL A 40 5.899 -8.208 -6.351 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.732 -6.349 -4.976 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.082 -6.047 -5.571 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.342 -6.542 -3.881 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.498 -8.648 -4.529 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.141 -8.944 -3.417 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.408 -10.028 -4.802 1.00 0.00 H new ATOM 575 N VAL A 41 2.285 -7.076 -5.692 1.00 0.00 N ATOM 576 CA VAL A 41 1.414 -6.275 -6.533 1.00 0.00 C ATOM 577 C VAL A 41 1.287 -4.853 -6.000 1.00 0.00 C ATOM 578 O VAL A 41 1.177 -4.631 -4.796 1.00 0.00 O ATOM 579 CB VAL A 41 0.001 -6.881 -6.643 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.963 -5.914 -7.316 1.00 0.00 C ATOM 581 CG2 VAL A 41 0.038 -8.197 -7.394 1.00 0.00 C ATOM 0 H VAL A 41 2.075 -7.029 -4.695 1.00 0.00 H new ATOM 0 HA VAL A 41 1.875 -6.261 -7.521 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.359 -7.068 -5.631 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.951 -6.370 -7.379 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.024 -4.996 -6.732 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.605 -5.683 -8.319 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.970 -8.607 -7.460 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.429 -8.032 -8.398 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.682 -8.900 -6.865 1.00 0.00 H new