USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 Single : A 9 MET CE :methyl 160:sc= -0.0234 (180deg=-0.473) USER MOD Single : A 12 CYS SG : rot -15:sc= -4.52! USER MOD Single : A 19 CYS SG : rot 180:sc= -1.9! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.291 4.966 5.258 1.00 0.00 N ATOM 39 CA ILE A 5 15.373 5.137 6.221 1.00 0.00 C ATOM 40 C ILE A 5 16.020 3.788 6.555 1.00 0.00 C ATOM 41 O ILE A 5 17.239 3.644 6.474 1.00 0.00 O ATOM 42 CB ILE A 5 14.861 5.821 7.510 1.00 0.00 C ATOM 43 CG1 ILE A 5 15.421 5.107 8.746 1.00 0.00 C ATOM 44 CG2 ILE A 5 13.328 5.790 7.571 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.943 5.824 10.010 1.00 0.00 C ATOM 0 HA ILE A 5 16.127 5.780 5.768 1.00 0.00 H new ATOM 0 HB ILE A 5 15.199 6.857 7.496 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.093 4.068 8.759 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.510 5.097 8.711 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.990 6.277 8.486 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.919 6.316 6.708 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.984 4.756 7.562 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.341 5.317 10.889 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.293 6.856 9.997 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.854 5.811 10.046 1.00 0.00 H new ATOM 57 N PRO A 6 15.236 2.809 6.930 1.00 0.00 N ATOM 58 CA PRO A 6 15.757 1.454 7.281 1.00 0.00 C ATOM 59 C PRO A 6 16.359 0.750 6.074 1.00 0.00 C ATOM 60 O PRO A 6 17.062 -0.251 6.211 1.00 0.00 O ATOM 61 CB PRO A 6 14.532 0.699 7.797 1.00 0.00 C ATOM 62 CG PRO A 6 13.348 1.420 7.242 1.00 0.00 C ATOM 63 CD PRO A 6 13.771 2.879 7.061 1.00 0.00 C ATOM 0 HA PRO A 6 16.560 1.507 8.016 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.546 -0.340 7.469 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.509 0.689 8.887 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.040 0.985 6.291 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.496 1.344 7.918 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.312 3.322 6.177 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.475 3.490 7.914 1.00 0.00 H new ATOM 80 N LEU A 8 14.506 1.584 2.806 1.00 0.00 N ATOM 81 CA LEU A 8 13.495 1.850 1.798 1.00 0.00 C ATOM 82 C LEU A 8 14.022 2.863 0.792 1.00 0.00 C ATOM 83 O LEU A 8 13.782 2.754 -0.411 1.00 0.00 O ATOM 84 CB LEU A 8 12.237 2.386 2.482 1.00 0.00 C ATOM 85 CG LEU A 8 11.945 1.580 3.762 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.440 1.573 4.031 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.438 0.133 3.614 1.00 0.00 C ATOM 0 HA LEU A 8 13.252 0.929 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.369 3.440 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.388 2.322 1.801 1.00 0.00 H new ATOM 0 HG LEU A 8 12.470 2.049 4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.235 1.002 4.937 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.089 2.597 4.160 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.922 1.115 3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.223 -0.420 4.528 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.929 -0.341 2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.513 0.132 3.434 1.00 0.00 H new ATOM 99 N MET A 9 14.746 3.851 1.304 1.00 0.00 N ATOM 100 CA MET A 9 15.317 4.892 0.464 1.00 0.00 C ATOM 101 C MET A 9 16.282 4.280 -0.546 1.00 0.00 C ATOM 102 O MET A 9 16.252 4.609 -1.732 1.00 0.00 O ATOM 103 CB MET A 9 16.035 5.912 1.358 1.00 0.00 C ATOM 104 CG MET A 9 17.481 6.119 0.892 1.00 0.00 C ATOM 105 SD MET A 9 18.235 7.476 1.821 1.00 0.00 S ATOM 106 CE MET A 9 18.433 6.598 3.390 1.00 0.00 C ATOM 0 H MET A 9 14.951 3.952 2.298 1.00 0.00 H new ATOM 0 HA MET A 9 14.527 5.397 -0.092 1.00 0.00 H new ATOM 0 HB2 MET A 9 15.501 6.862 1.335 1.00 0.00 H new ATOM 0 HB3 MET A 9 16.027 5.566 2.392 1.00 0.00 H new ATOM 0 HG2 MET A 9 18.054 5.204 1.038 1.00 0.00 H new ATOM 0 HG3 MET A 9 17.501 6.341 -0.175 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.184 7.103 3.997 1.00 0.00 H new ATOM 0 HE2 MET A 9 17.482 6.587 3.923 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.752 5.574 3.196 1.00 0.00 H new ATOM 128 N GLY A 11 19.783 1.993 0.654 1.00 0.00 N ATOM 129 CA GLY A 11 21.091 1.999 1.298 1.00 0.00 C ATOM 130 C GLY A 11 21.059 1.201 2.597 1.00 0.00 C ATOM 131 O GLY A 11 21.355 1.728 3.668 1.00 0.00 O ATOM 0 HA2 GLY A 11 21.835 1.575 0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.395 3.025 1.504 1.00 0.00 H new ATOM 135 N CYS A 12 20.693 -0.073 2.496 1.00 0.00 N ATOM 136 CA CYS A 12 20.620 -0.931 3.672 1.00 0.00 C ATOM 137 C CYS A 12 20.752 -2.397 3.274 1.00 0.00 C ATOM 138 O CYS A 12 21.674 -2.774 2.552 1.00 0.00 O ATOM 139 CB CYS A 12 19.290 -0.703 4.390 1.00 0.00 C ATOM 140 SG CYS A 12 19.074 1.066 4.677 1.00 0.00 S ATOM 0 H CYS A 12 20.444 -0.531 1.619 1.00 0.00 H new ATOM 0 HA CYS A 12 21.442 -0.680 4.342 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.467 -1.090 3.790 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.276 -1.243 5.337 1.00 0.00 H new ATOM 0 HG CYS A 12 20.211 1.675 4.511 1.00 0.00 H new ATOM 145 N GLY A 13 19.820 -3.219 3.746 1.00 0.00 N ATOM 146 CA GLY A 13 19.838 -4.639 3.429 1.00 0.00 C ATOM 147 C GLY A 13 18.442 -5.126 3.117 1.00 0.00 C ATOM 148 O GLY A 13 18.008 -6.174 3.597 1.00 0.00 O ATOM 0 H GLY A 13 19.048 -2.927 4.345 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.492 -4.820 2.576 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.247 -5.201 4.269 1.00 0.00 H new ATOM 152 N TRP A 14 17.745 -4.355 2.304 1.00 0.00 N ATOM 153 CA TRP A 14 16.396 -4.701 1.917 1.00 0.00 C ATOM 154 C TRP A 14 16.400 -5.944 1.053 1.00 0.00 C ATOM 155 O TRP A 14 17.441 -6.369 0.552 1.00 0.00 O ATOM 156 CB TRP A 14 15.761 -3.537 1.158 1.00 0.00 C ATOM 157 CG TRP A 14 14.502 -3.138 1.849 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.308 -3.194 3.183 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.272 -2.622 1.273 1.00 0.00 C ATOM 160 NE1 TRP A 14 13.024 -2.757 3.466 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.346 -2.390 2.317 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.872 -2.338 -0.044 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.067 -1.894 2.061 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.588 -1.838 -0.305 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.686 -1.617 0.744 1.00 0.00 C ATOM 0 H TRP A 14 18.093 -3.485 1.900 1.00 0.00 H new ATOM 0 HA TRP A 14 15.812 -4.903 2.815 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.451 -2.694 1.115 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.550 -3.829 0.129 1.00 0.00 H new ATOM 0 HD1 TRP A 14 15.034 -3.525 3.911 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.628 -2.711 4.405 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.558 -2.506 -0.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.376 -1.725 2.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.293 -1.622 -1.321 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.698 -1.233 0.536 1.00 0.00 H new ATOM 176 N LEU A 15 15.225 -6.522 0.884 1.00 0.00 N ATOM 177 CA LEU A 15 15.082 -7.720 0.082 1.00 0.00 C ATOM 178 C LEU A 15 15.463 -7.448 -1.375 1.00 0.00 C ATOM 179 O LEU A 15 15.288 -8.308 -2.239 1.00 0.00 O ATOM 180 CB LEU A 15 13.636 -8.207 0.167 1.00 0.00 C ATOM 181 CG LEU A 15 12.811 -7.566 -0.947 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.325 -7.829 -0.694 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.069 -6.055 -0.962 1.00 0.00 C ATOM 0 H LEU A 15 14.355 -6.180 1.293 1.00 0.00 H new ATOM 0 HA LEU A 15 15.753 -8.489 0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.602 -9.293 0.079 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.213 -7.952 1.139 1.00 0.00 H new ATOM 0 HG LEU A 15 13.096 -7.994 -1.908 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.734 -7.372 -1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.143 -8.904 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.038 -7.399 0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.482 -5.594 -1.756 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.781 -5.627 -0.002 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.128 -5.868 -1.139 1.00 0.00 H new ATOM 206 N GLY A 17 18.182 -6.888 -4.172 1.00 0.00 N ATOM 207 CA GLY A 17 19.584 -7.154 -4.456 1.00 0.00 C ATOM 208 C GLY A 17 20.383 -5.856 -4.419 1.00 0.00 C ATOM 209 O GLY A 17 20.555 -5.191 -5.441 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.984 -7.857 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.682 -7.622 -5.435 1.00 0.00 H new ATOM 213 N LEU A 18 20.859 -5.499 -3.232 1.00 0.00 N ATOM 214 CA LEU A 18 21.627 -4.273 -3.067 1.00 0.00 C ATOM 215 C LEU A 18 20.705 -3.059 -3.152 1.00 0.00 C ATOM 216 O LEU A 18 21.065 -2.031 -3.726 1.00 0.00 O ATOM 217 CB LEU A 18 22.702 -4.178 -4.151 1.00 0.00 C ATOM 218 CG LEU A 18 23.543 -5.457 -4.146 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.605 -5.376 -5.243 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.226 -5.614 -2.785 1.00 0.00 C ATOM 0 H LEU A 18 20.728 -6.037 -2.376 1.00 0.00 H new ATOM 0 HA LEU A 18 22.105 -4.290 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.238 -4.038 -5.127 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.338 -3.311 -3.973 1.00 0.00 H new ATOM 0 HG LEU A 18 22.897 -6.316 -4.330 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.203 -6.287 -5.238 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.119 -5.266 -6.212 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.251 -4.517 -5.061 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.825 -6.525 -2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.871 -4.755 -2.600 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.469 -5.674 -2.003 1.00 0.00 H new ATOM 232 N CYS A 19 19.513 -3.189 -2.573 1.00 0.00 N ATOM 233 CA CYS A 19 18.541 -2.101 -2.585 1.00 0.00 C ATOM 234 C CYS A 19 18.049 -1.836 -4.003 1.00 0.00 C ATOM 235 O CYS A 19 18.643 -2.302 -4.974 1.00 0.00 O ATOM 236 CB CYS A 19 19.178 -0.835 -2.011 1.00 0.00 C ATOM 237 SG CYS A 19 18.332 0.629 -2.660 1.00 0.00 S ATOM 0 H CYS A 19 19.199 -4.032 -2.093 1.00 0.00 H new ATOM 0 HA CYS A 19 17.688 -2.389 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.117 -0.848 -0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.236 -0.800 -2.271 1.00 0.00 H new ATOM 0 HG CYS A 19 18.878 1.700 -2.166 1.00 0.00 H new ATOM 242 N VAL A 20 16.961 -1.082 -4.117 1.00 0.00 N ATOM 243 CA VAL A 20 16.399 -0.756 -5.419 1.00 0.00 C ATOM 244 C VAL A 20 16.624 0.716 -5.743 1.00 0.00 C ATOM 245 O VAL A 20 15.839 1.573 -5.338 1.00 0.00 O ATOM 246 CB VAL A 20 14.901 -1.056 -5.413 1.00 0.00 C ATOM 247 CG1 VAL A 20 14.283 -0.626 -6.743 1.00 0.00 C ATOM 248 CG2 VAL A 20 14.690 -2.555 -5.205 1.00 0.00 C ATOM 0 H VAL A 20 16.453 -0.687 -3.325 1.00 0.00 H new ATOM 0 HA VAL A 20 16.894 -1.360 -6.179 1.00 0.00 H new ATOM 0 HB VAL A 20 14.421 -0.505 -4.604 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.215 -0.842 -6.734 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.436 0.444 -6.886 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.757 -1.173 -7.558 1.00 0.00 H new ATOM 0 HG21 VAL A 20 13.622 -2.775 -5.200 1.00 0.00 H new ATOM 0 HG22 VAL A 20 15.170 -3.106 -6.014 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.127 -2.855 -4.253 1.00 0.00 H new