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 -158:sc= -1.43 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.39! C(o=-14!,f=-20!) USER MOD Set 1.3: A 34 CYS SG : rot 174:sc= -2.78 USER MOD Set 1.4: A 37 CYS SG : rot -37:sc= -4.59! USER MOD Single : A 17 ASN : amide:sc= -0.36 X(o=-0.36,f=-0.09) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.512 -11.600 -2.994 1.00 0.00 N ATOM 199 CA CYS A 15 -4.945 -12.504 -3.987 1.00 0.00 C ATOM 200 C CYS A 15 -6.044 -13.129 -4.841 1.00 0.00 C ATOM 201 O CYS A 15 -7.062 -13.582 -4.316 1.00 0.00 O ATOM 202 CB CYS A 15 -4.151 -13.615 -3.301 1.00 0.00 C ATOM 203 SG CYS A 15 -3.082 -14.557 -4.413 1.00 0.00 S ATOM 0 HA CYS A 15 -4.282 -11.923 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.539 -13.176 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.848 -14.300 -2.819 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.827 -15.719 -3.889 1.00 0.00 H new ATOM 209 N PRO A 16 -5.854 -13.177 -6.170 1.00 0.00 N ATOM 210 CA PRO A 16 -6.839 -13.770 -7.076 1.00 0.00 C ATOM 211 C PRO A 16 -6.942 -15.283 -6.896 1.00 0.00 C ATOM 212 O PRO A 16 -7.924 -15.900 -7.308 1.00 0.00 O ATOM 213 CB PRO A 16 -6.298 -13.429 -8.467 1.00 0.00 C ATOM 214 CG PRO A 16 -4.832 -13.255 -8.270 1.00 0.00 C ATOM 215 CD PRO A 16 -4.669 -12.676 -6.892 1.00 0.00 C ATOM 0 HA PRO A 16 -7.844 -13.389 -6.896 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.510 -14.225 -9.181 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.756 -12.520 -8.858 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.310 -14.208 -8.358 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.412 -12.591 -9.025 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.743 -13.008 -6.423 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.642 -11.587 -6.914 1.00 0.00 H new ATOM 223 N ASN A 17 -5.922 -15.873 -6.276 1.00 0.00 N ATOM 224 CA ASN A 17 -5.899 -17.314 -6.040 1.00 0.00 C ATOM 225 C ASN A 17 -5.884 -17.633 -4.543 1.00 0.00 C ATOM 226 O ASN A 17 -6.030 -18.790 -4.148 1.00 0.00 O ATOM 227 CB ASN A 17 -4.683 -17.944 -6.723 1.00 0.00 C ATOM 228 CG ASN A 17 -5.062 -18.742 -7.956 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.457 -18.593 -9.017 1.00 0.00 O ATOM 230 ND2 ASN A 17 -6.072 -19.595 -7.821 1.00 0.00 N ATOM 0 H ASN A 17 -5.102 -15.376 -5.929 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.808 -17.737 -6.467 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.980 -17.160 -7.003 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.169 -18.595 -6.016 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.374 -20.158 -8.616 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.546 -19.687 -6.922 1.00 0.00 H new ATOM 237 N HIS A 18 -5.726 -16.605 -3.711 1.00 0.00 N ATOM 238 CA HIS A 18 -5.714 -16.795 -2.264 1.00 0.00 C ATOM 239 C HIS A 18 -6.654 -15.802 -1.586 1.00 0.00 C ATOM 240 O HIS A 18 -6.238 -14.712 -1.190 1.00 0.00 O ATOM 241 CB HIS A 18 -4.303 -16.634 -1.694 1.00 0.00 C ATOM 242 CG HIS A 18 -3.322 -17.674 -2.142 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.134 -17.356 -2.766 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.328 -19.021 -2.016 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.448 -18.459 -2.999 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.151 -19.486 -2.556 1.00 0.00 N ATOM 0 H HIS A 18 -5.605 -15.638 -4.013 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.055 -17.811 -2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.923 -15.652 -1.974 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.361 -16.655 -0.606 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.111 -19.620 -1.574 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.478 -18.513 -3.471 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.867 -20.464 -2.606 1.00 0.00 H new ATOM 255 N PRO A 19 -7.939 -16.164 -1.435 1.00 0.00 N ATOM 256 CA PRO A 19 -8.930 -15.294 -0.797 1.00 0.00 C ATOM 257 C PRO A 19 -8.564 -14.971 0.646 1.00 0.00 C ATOM 258 O PRO A 19 -8.823 -13.870 1.132 1.00 0.00 O ATOM 259 CB PRO A 19 -10.227 -16.111 -0.851 1.00 0.00 C ATOM 260 CG PRO A 19 -9.798 -17.520 -1.083 1.00 0.00 C ATOM 261 CD PRO A 19 -8.521 -17.444 -1.869 1.00 0.00 C ATOM 0 HA PRO A 19 -9.005 -14.330 -1.300 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.788 -16.019 0.079 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.878 -15.762 -1.652 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.643 -18.041 -0.138 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.560 -18.074 -1.631 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.861 -18.283 -1.648 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.707 -17.459 -2.943 1.00 0.00 H new ATOM 269 N ASP A 20 -7.962 -15.940 1.329 1.00 0.00 N ATOM 270 CA ASP A 20 -7.564 -15.763 2.720 1.00 0.00 C ATOM 271 C ASP A 20 -6.224 -15.036 2.826 1.00 0.00 C ATOM 272 O ASP A 20 -5.959 -14.350 3.813 1.00 0.00 O ATOM 273 CB ASP A 20 -7.477 -17.119 3.422 1.00 0.00 C ATOM 274 CG ASP A 20 -8.732 -17.441 4.211 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.155 -16.592 5.024 1.00 0.00 O ATOM 276 OD2 ASP A 20 -9.291 -18.540 4.014 1.00 0.00 O ATOM 0 H ASP A 20 -7.739 -16.856 0.941 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.323 -15.152 3.209 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.307 -17.899 2.680 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.618 -17.124 4.093 1.00 0.00 H new ATOM 281 N ALA A 21 -5.383 -15.190 1.808 1.00 0.00 N ATOM 282 CA ALA A 21 -4.073 -14.547 1.797 1.00 0.00 C ATOM 283 C ALA A 21 -4.190 -13.070 1.429 1.00 0.00 C ATOM 284 O ALA A 21 -4.119 -12.696 0.257 1.00 0.00 O ATOM 285 CB ALA A 21 -3.144 -15.269 0.845 1.00 0.00 C ATOM 0 H ALA A 21 -5.584 -15.753 0.982 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.653 -14.605 2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.170 -14.780 0.846 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.030 -16.305 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.562 -15.243 -0.161 1.00 0.00 H new ATOM 291 N ILE A 22 -4.407 -12.260 2.453 1.00 0.00 N ATOM 292 CA ILE A 22 -4.581 -10.822 2.288 1.00 0.00 C ATOM 293 C ILE A 22 -3.281 -10.097 1.933 1.00 0.00 C ATOM 294 O ILE A 22 -2.706 -9.400 2.770 1.00 0.00 O ATOM 295 CB ILE A 22 -5.183 -10.178 3.550 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.366 -11.002 4.063 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.616 -8.756 3.246 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.034 -10.406 5.283 1.00 0.00 C ATOM 0 H ILE A 22 -4.468 -12.578 3.420 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.271 -10.710 1.451 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.422 -10.156 4.330 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.103 -11.099 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.021 -12.008 4.303 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.041 -8.306 4.143 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.753 -8.174 2.922 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.365 -8.765 2.454 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.863 -11.043 5.591 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.311 -10.334 6.095 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.410 -9.411 5.043 1.00 0.00 H new ATOM 310 N LEU A 23 -2.836 -10.265 0.676 1.00 0.00 N ATOM 311 CA LEU A 23 -1.607 -9.621 0.178 1.00 0.00 C ATOM 312 C LEU A 23 -1.203 -8.464 1.079 1.00 0.00 C ATOM 313 O LEU A 23 -1.869 -7.437 1.130 1.00 0.00 O ATOM 314 CB LEU A 23 -1.795 -9.102 -1.251 1.00 0.00 C ATOM 315 CG LEU A 23 -1.354 -10.055 -2.358 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.499 -10.982 -2.730 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.875 -9.278 -3.576 1.00 0.00 C ATOM 0 H LEU A 23 -3.311 -10.844 -0.017 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.820 -10.376 0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.849 -8.865 -1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.241 -8.169 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.521 -10.656 -1.992 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.177 -11.659 -3.521 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.797 -11.561 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.346 -10.392 -3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.565 -9.976 -4.354 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.686 -8.653 -3.951 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.031 -8.648 -3.297 1.00 0.00 H new ATOM 329 N VAL A 24 -0.131 -8.650 1.811 1.00 0.00 N ATOM 330 CA VAL A 24 0.334 -7.634 2.731 1.00 0.00 C ATOM 331 C VAL A 24 1.039 -6.500 2.002 1.00 0.00 C ATOM 332 O VAL A 24 1.360 -6.610 0.823 1.00 0.00 O ATOM 333 CB VAL A 24 1.237 -8.261 3.800 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.404 -7.330 4.991 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.641 -9.597 4.223 1.00 0.00 C ATOM 0 H VAL A 24 0.438 -9.496 1.789 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.534 -7.200 3.227 1.00 0.00 H new ATOM 0 HB VAL A 24 2.231 -8.425 3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.049 -7.801 5.733 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.854 -6.394 4.661 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.429 -7.128 5.434 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.274 -10.053 4.984 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.357 -9.437 4.630 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.579 -10.258 3.358 1.00 0.00 H new ATOM 345 N GLU A 25 1.234 -5.400 2.710 1.00 0.00 N ATOM 346 CA GLU A 25 1.844 -4.227 2.154 1.00 0.00 C ATOM 347 C GLU A 25 3.346 -4.356 2.138 1.00 0.00 C ATOM 348 O GLU A 25 3.973 -4.786 3.106 1.00 0.00 O ATOM 349 CB GLU A 25 1.426 -2.984 2.941 1.00 0.00 C ATOM 350 CG GLU A 25 0.660 -1.968 2.109 1.00 0.00 C ATOM 351 CD GLU A 25 1.559 -1.178 1.179 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.879 -1.688 0.086 1.00 0.00 O ATOM 353 OE2 GLU A 25 1.945 -0.048 1.546 1.00 0.00 O ATOM 0 H GLU A 25 0.969 -5.306 3.690 1.00 0.00 H new ATOM 0 HA GLU A 25 1.500 -4.122 1.125 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.809 -3.289 3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.316 -2.508 3.352 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.100 -2.484 1.522 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.137 -1.280 2.774 1.00 0.00 H new ATOM 446 N MET A 32 2.546 -5.255 -2.830 1.00 0.00 N ATOM 447 CA MET A 32 1.704 -6.113 -2.011 1.00 0.00 C ATOM 448 C MET A 32 2.089 -7.579 -2.150 1.00 0.00 C ATOM 449 O MET A 32 2.089 -8.142 -3.238 1.00 0.00 O ATOM 450 CB MET A 32 0.259 -5.906 -2.398 1.00 0.00 C ATOM 451 CG MET A 32 -0.316 -4.604 -1.862 1.00 0.00 C ATOM 452 SD MET A 32 -1.176 -3.646 -3.121 1.00 0.00 S ATOM 453 CE MET A 32 -0.454 -2.026 -2.867 1.00 0.00 C ATOM 0 HA MET A 32 1.848 -5.842 -0.965 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.174 -5.915 -3.485 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.335 -6.740 -2.025 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.005 -4.825 -1.047 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.490 -4.002 -1.443 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.887 -1.320 -3.575 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.659 -1.692 -1.850 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.624 -2.080 -3.021 1.00 0.00 H new ATOM 463 N ILE A 33 2.477 -8.168 -1.040 1.00 0.00 N ATOM 464 CA ILE A 33 2.940 -9.539 -1.015 1.00 0.00 C ATOM 465 C ILE A 33 1.901 -10.496 -0.460 1.00 0.00 C ATOM 466 O ILE A 33 1.442 -10.345 0.668 1.00 0.00 O ATOM 467 CB ILE A 33 4.222 -9.590 -0.159 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.105 -10.795 -0.488 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.877 -9.550 1.320 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.589 -12.110 0.054 1.00 0.00 C ATOM 0 H ILE A 33 2.481 -7.710 -0.129 1.00 0.00 H new ATOM 0 HA ILE A 33 3.136 -9.860 -2.038 1.00 0.00 H new ATOM 0 HB ILE A 33 4.807 -8.704 -0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.203 -10.875 -1.571 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.104 -10.618 -0.090 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.794 -9.587 1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.339 -8.629 1.543 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.250 -10.406 1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.273 -12.912 -0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.519 -12.053 1.140 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.603 -12.314 -0.363 1.00 0.00 H new ATOM 482 N CYS A 34 1.560 -11.505 -1.247 1.00 0.00 N ATOM 483 CA CYS A 34 0.614 -12.506 -0.809 1.00 0.00 C ATOM 484 C CYS A 34 1.367 -13.586 -0.057 1.00 0.00 C ATOM 485 O CYS A 34 1.909 -14.485 -0.680 1.00 0.00 O ATOM 486 CB CYS A 34 -0.095 -13.128 -2.003 1.00 0.00 C ATOM 487 SG CYS A 34 -1.352 -14.339 -1.562 1.00 0.00 S ATOM 0 H CYS A 34 1.926 -11.648 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.132 -12.040 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.559 -12.335 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.646 -13.606 -2.643 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.982 -14.720 -2.633 1.00 0.00 H new ATOM 493 N PRO A 35 1.409 -13.526 1.286 1.00 0.00 N ATOM 494 CA PRO A 35 2.121 -14.508 2.115 1.00 0.00 C ATOM 495 C PRO A 35 1.937 -15.949 1.652 1.00 0.00 C ATOM 496 O PRO A 35 2.680 -16.838 2.067 1.00 0.00 O ATOM 497 CB PRO A 35 1.513 -14.311 3.515 1.00 0.00 C ATOM 498 CG PRO A 35 0.424 -13.299 3.351 1.00 0.00 C ATOM 499 CD PRO A 35 0.764 -12.515 2.118 1.00 0.00 C ATOM 0 HA PRO A 35 3.198 -14.348 2.070 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.119 -15.249 3.905 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.266 -13.963 4.222 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.546 -13.785 3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.364 -12.647 4.223 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.123 -12.099 1.641 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.430 -11.680 2.336 1.00 0.00 H new ATOM 507 N GLU A 36 0.947 -16.182 0.808 1.00 0.00 N ATOM 508 CA GLU A 36 0.665 -17.514 0.314 1.00 0.00 C ATOM 509 C GLU A 36 1.508 -17.826 -0.912 1.00 0.00 C ATOM 510 O GLU A 36 2.421 -18.642 -0.854 1.00 0.00 O ATOM 511 CB GLU A 36 -0.821 -17.635 -0.012 1.00 0.00 C ATOM 512 CG GLU A 36 -1.672 -18.073 1.166 1.00 0.00 C ATOM 513 CD GLU A 36 -1.217 -19.388 1.764 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.361 -20.058 1.149 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.722 -19.748 2.846 1.00 0.00 O ATOM 0 H GLU A 36 0.323 -15.459 0.450 1.00 0.00 H new ATOM 0 HA GLU A 36 0.921 -18.238 1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.184 -16.673 -0.373 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.948 -18.349 -0.826 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.644 -17.301 1.935 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.709 -18.165 0.844 1.00 0.00 H new ATOM 522 N CYS A 37 1.254 -17.126 -2.005 1.00 0.00 N ATOM 523 CA CYS A 37 2.048 -17.316 -3.213 1.00 0.00 C ATOM 524 C CYS A 37 3.201 -16.343 -3.170 1.00 0.00 C ATOM 525 O CYS A 37 4.206 -16.507 -3.853 1.00 0.00 O ATOM 526 CB CYS A 37 1.224 -17.083 -4.485 1.00 0.00 C ATOM 527 SG CYS A 37 0.177 -15.610 -4.438 1.00 0.00 S ATOM 0 H CYS A 37 0.514 -16.428 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 37 2.402 -18.347 -3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.903 -17.004 -5.334 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.595 -17.956 -4.660 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.303 -15.457 -3.240 1.00 0.00 H new ATOM 533 N GLY A 38 3.014 -15.322 -2.348 1.00 0.00 N ATOM 534 CA GLY A 38 3.988 -14.288 -2.170 1.00 0.00 C ATOM 535 C GLY A 38 4.147 -13.451 -3.409 1.00 0.00 C ATOM 536 O GLY A 38 5.242 -12.996 -3.741 1.00 0.00 O ATOM 0 H GLY A 38 2.171 -15.198 -1.787 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.693 -13.651 -1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.947 -14.734 -1.907 1.00 0.00 H new ATOM 540 N LEU A 39 3.029 -13.240 -4.086 1.00 0.00 N ATOM 541 CA LEU A 39 2.995 -12.444 -5.292 1.00 0.00 C ATOM 542 C LEU A 39 3.092 -10.967 -4.937 1.00 0.00 C ATOM 543 O LEU A 39 2.654 -10.562 -3.861 1.00 0.00 O ATOM 544 CB LEU A 39 1.697 -12.726 -6.046 1.00 0.00 C ATOM 545 CG LEU A 39 0.518 -11.837 -5.647 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.266 -10.809 -6.723 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.729 -12.658 -5.385 1.00 0.00 C ATOM 0 H LEU A 39 2.122 -13.618 -3.811 1.00 0.00 H new ATOM 0 HA LEU A 39 3.841 -12.705 -5.928 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.880 -12.605 -7.114 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.419 -13.768 -5.886 1.00 0.00 H new ATOM 0 HG LEU A 39 0.772 -11.325 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.575 -10.178 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.155 -10.192 -6.852 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.035 -11.313 -7.661 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.548 -11.996 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.999 -13.207 -6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.537 -13.362 -4.575 1.00 0.00 H new ATOM 559 N VAL A 40 3.693 -10.181 -5.821 1.00 0.00 N ATOM 560 CA VAL A 40 3.877 -8.764 -5.581 1.00 0.00 C ATOM 561 C VAL A 40 3.030 -7.914 -6.518 1.00 0.00 C ATOM 562 O VAL A 40 3.242 -7.910 -7.730 1.00 0.00 O ATOM 563 CB VAL A 40 5.358 -8.381 -5.746 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.588 -6.929 -5.364 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.236 -9.302 -4.916 1.00 0.00 C ATOM 0 H VAL A 40 4.062 -10.508 -6.714 1.00 0.00 H new ATOM 0 HA VAL A 40 3.555 -8.567 -4.558 1.00 0.00 H new ATOM 0 HB VAL A 40 5.628 -8.498 -6.795 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.642 -6.682 -5.489 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.986 -6.284 -6.005 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.301 -6.777 -4.324 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.281 -9.020 -5.042 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.961 -9.216 -3.865 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.096 -10.332 -5.245 1.00 0.00 H new ATOM 575 N VAL A 41 2.087 -7.175 -5.943 1.00 0.00 N ATOM 576 CA VAL A 41 1.229 -6.294 -6.723 1.00 0.00 C ATOM 577 C VAL A 41 1.323 -4.867 -6.199 1.00 0.00 C ATOM 578 O VAL A 41 1.270 -4.639 -4.991 1.00 0.00 O ATOM 579 CB VAL A 41 -0.260 -6.706 -6.674 1.00 0.00 C ATOM 580 CG1 VAL A 41 -1.144 -5.631 -7.292 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.491 -8.029 -7.372 1.00 0.00 C ATOM 0 H VAL A 41 1.899 -7.169 -4.941 1.00 0.00 H new ATOM 0 HA VAL A 41 1.582 -6.368 -7.752 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.529 -6.821 -5.624 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.187 -5.946 -7.245 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.021 -4.698 -6.742 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.858 -5.478 -8.333 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.548 -8.289 -7.319 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.190 -7.947 -8.416 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.098 -8.805 -6.884 1.00 0.00 H new