USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 80 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 1 GLY N :NH3+ 170:sc=-0.00363 (180deg=-0.137) USER MOD Single : A 6 CYS SG : rot 180:sc= -0.239 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot 32:sc= -1.87! USER MOD Single : A 20 CYS SG : rot -5:sc= -1.5! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.082 3.806 4.771 1.00 0.00 N ATOM 2 CA GLY A 1 3.772 4.791 3.891 1.00 0.00 C ATOM 3 C GLY A 1 5.014 4.148 3.282 1.00 0.00 C ATOM 4 O GLY A 1 6.069 4.775 3.187 1.00 0.00 O ATOM 0 H1 GLY A 1 2.338 4.288 5.315 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.655 3.059 4.187 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.771 3.383 5.425 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.098 5.124 3.102 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.051 5.674 4.465 1.00 0.00 H new ATOM 10 N ARG A 2 4.882 2.891 2.871 1.00 0.00 N ATOM 11 CA ARG A 2 5.999 2.174 2.271 1.00 0.00 C ATOM 12 C ARG A 2 6.321 2.737 0.891 1.00 0.00 C ATOM 13 O ARG A 2 5.429 3.171 0.162 1.00 0.00 O ATOM 14 CB ARG A 2 5.662 0.686 2.150 1.00 0.00 C ATOM 15 CG ARG A 2 5.585 0.064 3.545 1.00 0.00 C ATOM 16 CD ARG A 2 5.264 -1.426 3.424 1.00 0.00 C ATOM 17 NE ARG A 2 3.916 -1.612 2.897 1.00 0.00 N ATOM 18 CZ ARG A 2 2.854 -1.551 3.693 1.00 0.00 C ATOM 19 NH1 ARG A 2 3.006 -1.319 4.968 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 1.659 -1.720 3.197 1.00 0.00 N ATOM 0 H ARG A 2 4.019 2.352 2.942 1.00 0.00 H new ATOM 0 HA ARG A 2 6.871 2.298 2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.712 0.559 1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.421 0.178 1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.531 0.201 4.068 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.818 0.565 4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.988 -1.909 2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.350 -1.904 4.400 1.00 0.00 H new ATOM 0 HE ARG A 2 3.787 -1.792 1.901 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.940 -1.184 5.354 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.190 -1.272 5.579 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.541 -1.899 2.200 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.843 -1.674 3.807 1.00 0.00 H new ATOM 34 N ILE A 3 7.602 2.726 0.535 1.00 0.00 N ATOM 35 CA ILE A 3 8.029 3.237 -0.761 1.00 0.00 C ATOM 36 C ILE A 3 7.952 4.761 -0.789 1.00 0.00 C ATOM 37 O ILE A 3 8.374 5.395 -1.756 1.00 0.00 O ATOM 38 CB ILE A 3 7.147 2.658 -1.867 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.913 1.168 -1.602 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.844 2.829 -3.219 1.00 0.00 C ATOM 41 CD1 ILE A 3 5.431 0.929 -1.311 1.00 0.00 C ATOM 0 H ILE A 3 8.357 2.371 1.122 1.00 0.00 H new ATOM 0 HA ILE A 3 9.063 2.935 -0.927 1.00 0.00 H new ATOM 0 HB ILE A 3 6.191 3.182 -1.882 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.224 0.581 -2.466 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.518 0.838 -0.758 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.215 2.416 -4.008 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.015 3.889 -3.409 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.799 2.304 -3.205 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.264 -0.131 -1.122 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.135 1.505 -0.434 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.836 1.243 -2.169 1.00 0.00 H new ATOM 53 N ASP A 4 7.411 5.340 0.279 1.00 0.00 N ATOM 54 CA ASP A 4 7.289 6.792 0.368 1.00 0.00 C ATOM 55 C ASP A 4 8.669 7.444 0.331 1.00 0.00 C ATOM 56 O ASP A 4 8.858 8.482 -0.303 1.00 0.00 O ATOM 57 CB ASP A 4 6.576 7.178 1.663 1.00 0.00 C ATOM 58 CG ASP A 4 5.065 7.118 1.464 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.645 6.896 0.340 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.351 7.301 2.435 1.00 0.00 O1- ATOM 0 H ASP A 4 7.053 4.832 1.088 1.00 0.00 H new ATOM 0 HA ASP A 4 6.707 7.144 -0.484 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.872 6.503 2.466 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.872 8.183 1.965 1.00 0.00 H new ATOM 76 N CYS A 6 11.430 5.087 0.339 1.00 0.00 N ATOM 77 CA CYS A 6 12.264 4.004 -0.168 1.00 0.00 C ATOM 78 C CYS A 6 11.714 3.490 -1.494 1.00 0.00 C ATOM 79 O CYS A 6 11.391 2.311 -1.626 1.00 0.00 O ATOM 80 CB CYS A 6 12.304 2.857 0.841 1.00 0.00 C ATOM 81 SG CYS A 6 13.722 1.789 0.485 1.00 0.00 S ATOM 0 HA CYS A 6 13.273 4.388 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.378 3.252 1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.380 2.281 0.790 1.00 0.00 H new ATOM 0 HG CYS A 6 13.758 0.814 1.344 1.00 0.00 H new ATOM 86 N PRO A 7 11.596 4.354 -2.461 1.00 0.00 N ATOM 87 CA PRO A 7 11.062 3.992 -3.806 1.00 0.00 C ATOM 88 C PRO A 7 12.021 3.094 -4.582 1.00 0.00 C ATOM 89 O PRO A 7 11.798 2.801 -5.757 1.00 0.00 O ATOM 90 CB PRO A 7 10.891 5.343 -4.506 1.00 0.00 C ATOM 91 CG PRO A 7 11.834 6.272 -3.818 1.00 0.00 C ATOM 92 CD PRO A 7 11.961 5.776 -2.378 1.00 0.00 C ATOM 0 HA PRO A 7 10.135 3.423 -3.738 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.121 5.266 -5.569 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.863 5.698 -4.428 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.805 6.276 -4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.458 7.295 -3.844 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.974 5.907 -1.998 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.296 6.321 -1.708 1.00 0.00 H new ATOM 100 N ALA A 8 13.086 2.660 -3.918 1.00 0.00 N ATOM 101 CA ALA A 8 14.070 1.793 -4.554 1.00 0.00 C ATOM 102 C ALA A 8 13.443 0.452 -4.926 1.00 0.00 C ATOM 103 O ALA A 8 13.749 -0.117 -5.974 1.00 0.00 O ATOM 104 CB ALA A 8 15.251 1.561 -3.610 1.00 0.00 C ATOM 0 H ALA A 8 13.289 2.892 -2.946 1.00 0.00 H new ATOM 0 HA ALA A 8 14.422 2.282 -5.463 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.981 0.912 -4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.718 2.516 -3.369 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.897 1.089 -2.693 1.00 0.00 H new ATOM 110 N GLY A 9 12.565 -0.044 -4.061 1.00 0.00 N ATOM 111 CA GLY A 9 11.901 -1.319 -4.310 1.00 0.00 C ATOM 112 C GLY A 9 11.138 -1.786 -3.074 1.00 0.00 C ATOM 113 O GLY A 9 11.008 -1.047 -2.099 1.00 0.00 O ATOM 0 H GLY A 9 12.298 0.412 -3.189 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.214 -1.218 -5.150 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.640 -2.069 -4.591 1.00 0.00 H new ATOM 117 N GLY A 10 10.639 -3.018 -3.123 1.00 0.00 N ATOM 118 CA GLY A 10 9.893 -3.574 -2.000 1.00 0.00 C ATOM 119 C GLY A 10 10.764 -3.644 -0.752 1.00 0.00 C ATOM 120 O GLY A 10 11.992 -3.595 -0.834 1.00 0.00 O ATOM 0 H GLY A 10 10.737 -3.645 -3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.015 -2.960 -1.802 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.534 -4.571 -2.254 1.00 0.00 H new ATOM 124 N GLY A 11 10.121 -3.750 0.407 1.00 0.00 N ATOM 125 CA GLY A 11 10.847 -3.815 1.670 1.00 0.00 C ATOM 126 C GLY A 11 11.377 -2.441 2.064 1.00 0.00 C ATOM 127 O GLY A 11 11.592 -2.161 3.242 1.00 0.00 O ATOM 0 H GLY A 11 9.106 -3.792 0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.190 -4.194 2.453 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.676 -4.517 1.582 1.00 0.00 H new ATOM 152 N GLU A 14 16.924 -0.692 4.276 1.00 0.00 N ATOM 153 CA GLU A 14 18.002 0.294 4.255 1.00 0.00 C ATOM 154 C GLU A 14 18.119 0.928 2.873 1.00 0.00 C ATOM 155 O GLU A 14 18.756 1.968 2.707 1.00 0.00 O ATOM 156 CB GLU A 14 19.326 -0.373 4.628 1.00 0.00 C ATOM 157 CG GLU A 14 19.276 -0.829 6.087 1.00 0.00 C ATOM 158 CD GLU A 14 20.607 -1.457 6.482 1.00 0.00 C ATOM 159 OE1 GLU A 14 20.760 -2.651 6.280 1.00 0.00 O ATOM 160 OE2 GLU A 14 21.456 -0.735 6.981 1.00 0.00 O1- ATOM 0 HA GLU A 14 17.772 1.074 4.981 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.512 -1.226 3.976 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.150 0.325 4.482 1.00 0.00 H new ATOM 0 HG2 GLU A 14 19.059 0.020 6.735 1.00 0.00 H new ATOM 0 HG3 GLU A 14 18.470 -1.549 6.224 1.00 0.00 H new ATOM 167 N GLN A 15 17.497 0.298 1.881 1.00 0.00 N ATOM 168 CA GLN A 15 17.534 0.812 0.518 1.00 0.00 C ATOM 169 C GLN A 15 17.054 2.262 0.485 1.00 0.00 C ATOM 170 O GLN A 15 17.535 3.065 -0.315 1.00 0.00 O ATOM 171 CB GLN A 15 16.641 -0.042 -0.387 1.00 0.00 C ATOM 172 CG GLN A 15 17.515 -0.930 -1.272 1.00 0.00 C ATOM 173 CD GLN A 15 18.000 -2.139 -0.480 1.00 0.00 C ATOM 174 OE1 GLN A 15 19.033 -2.073 0.186 1.00 0.00 O ATOM 175 NE2 GLN A 15 17.311 -3.247 -0.511 1.00 0.00 N ATOM 0 H GLN A 15 16.964 -0.564 1.995 1.00 0.00 H new ATOM 0 HA GLN A 15 18.562 0.769 0.158 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.974 -0.657 0.217 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.012 0.599 -1.005 1.00 0.00 H new ATOM 0 HG2 GLN A 15 16.949 -1.259 -2.143 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.368 -0.361 -1.642 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.455 -3.300 -1.063 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.628 -4.060 0.017 1.00 0.00 H new ATOM 214 N CYS A 19 13.043 1.512 5.660 1.00 0.00 N ATOM 215 CA CYS A 19 13.884 1.475 6.856 1.00 0.00 C ATOM 216 C CYS A 19 15.299 1.961 6.564 1.00 0.00 C ATOM 217 O CYS A 19 16.275 1.293 6.910 1.00 0.00 O ATOM 218 CB CYS A 19 13.943 0.041 7.387 1.00 0.00 C ATOM 219 SG CYS A 19 15.121 -0.923 6.406 1.00 0.00 S ATOM 0 HA CYS A 19 13.444 2.140 7.599 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.243 0.043 8.435 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.955 -0.416 7.339 1.00 0.00 H new ATOM 0 HG CYS A 19 16.076 -0.146 5.988 1.00 0.00 H new ATOM 224 N CYS A 20 15.412 3.130 5.940 1.00 0.00 N ATOM 225 CA CYS A 20 16.723 3.690 5.621 1.00 0.00 C ATOM 226 C CYS A 20 17.331 4.366 6.849 1.00 0.00 C ATOM 227 O CYS A 20 16.573 4.775 7.712 1.00 0.00 O ATOM 228 CB CYS A 20 16.594 4.709 4.491 1.00 0.00 C ATOM 229 SG CYS A 20 17.684 4.237 3.125 1.00 0.00 S ATOM 230 OXT CYS A 20 18.546 4.463 6.903 1.00 0.00 O ATOM 0 H CYS A 20 14.621 3.704 5.647 1.00 0.00 H new ATOM 0 HA CYS A 20 17.377 2.877 5.305 1.00 0.00 H new ATOM 0 HB2 CYS A 20 15.561 4.757 4.146 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.856 5.704 4.852 1.00 0.00 H new ATOM 0 HG CYS A 20 18.389 3.201 3.471 1.00 0.00 H new