USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 75 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 6 CYS SG : rot -121:sc= -2.37! USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 19 CYS SG : rot 3:sc= 0.486 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 9.935 3.624 6.385 1.00 0.00 N ATOM 11 CA ARG A 2 11.252 2.999 6.374 1.00 0.00 C ATOM 12 C ARG A 2 11.248 1.744 5.503 1.00 0.00 C ATOM 13 O ARG A 2 11.353 1.829 4.280 1.00 0.00 O ATOM 14 CB ARG A 2 11.662 2.629 7.800 1.00 0.00 C ATOM 15 CG ARG A 2 11.916 3.905 8.607 1.00 0.00 C ATOM 16 CD ARG A 2 12.275 3.536 10.047 1.00 0.00 C ATOM 17 NE ARG A 2 12.541 4.740 10.825 1.00 0.00 N ATOM 18 CZ ARG A 2 11.562 5.388 11.446 1.00 0.00 C ATOM 19 NH1 ARG A 2 10.336 4.948 11.365 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 11.823 6.465 12.136 1.00 0.00 N ATOM 0 HA ARG A 2 11.967 3.710 5.960 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.878 2.037 8.273 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.561 2.012 7.783 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.725 4.479 8.155 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.029 4.539 8.593 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.458 2.975 10.500 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.151 2.888 10.056 1.00 0.00 H new ATOM 0 HE ARG A 2 13.496 5.091 10.894 1.00 0.00 H new ATOM 0 HH11 ARG A 2 10.130 4.107 10.825 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.583 5.445 11.842 1.00 0.00 H new ATOM 0 HH21 ARG A 2 12.781 6.811 12.199 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.069 6.961 12.612 1.00 0.00 H new ATOM 34 N ILE A 3 11.127 0.585 6.139 1.00 0.00 N ATOM 35 CA ILE A 3 11.115 -0.681 5.415 1.00 0.00 C ATOM 36 C ILE A 3 9.914 -0.766 4.479 1.00 0.00 C ATOM 37 O ILE A 3 10.037 -1.219 3.341 1.00 0.00 O ATOM 38 CB ILE A 3 11.079 -1.843 6.405 1.00 0.00 C ATOM 39 CG1 ILE A 3 12.407 -1.895 7.161 1.00 0.00 C ATOM 40 CG2 ILE A 3 10.869 -3.155 5.648 1.00 0.00 C ATOM 41 CD1 ILE A 3 12.273 -2.834 8.356 1.00 0.00 C ATOM 0 H ILE A 3 11.036 0.495 7.151 1.00 0.00 H new ATOM 0 HA ILE A 3 12.023 -0.739 4.815 1.00 0.00 H new ATOM 0 HB ILE A 3 10.260 -1.701 7.110 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.201 -2.241 6.500 1.00 0.00 H new ATOM 0 HG13 ILE A 3 12.686 -0.897 7.498 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.844 -3.983 6.356 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.926 -3.114 5.103 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.688 -3.304 4.944 1.00 0.00 H new ATOM 0 HD11 ILE A 3 13.219 -2.872 8.896 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.490 -2.468 9.020 1.00 0.00 H new ATOM 0 HD13 ILE A 3 12.014 -3.833 8.006 1.00 0.00 H new ATOM 53 N ASP A 4 8.754 -0.339 4.965 1.00 0.00 N ATOM 54 CA ASP A 4 7.545 -0.385 4.155 1.00 0.00 C ATOM 55 C ASP A 4 7.806 0.214 2.778 1.00 0.00 C ATOM 56 O ASP A 4 8.469 1.246 2.655 1.00 0.00 O ATOM 57 CB ASP A 4 6.425 0.398 4.844 1.00 0.00 C ATOM 58 CG ASP A 4 5.955 -0.348 6.088 1.00 0.00 C ATOM 59 OD1 ASP A 4 6.286 -1.514 6.216 1.00 0.00 O ATOM 60 OD2 ASP A 4 5.269 0.259 6.895 1.00 0.00 O1- ATOM 0 H ASP A 4 8.626 0.038 5.904 1.00 0.00 H new ATOM 0 HA ASP A 4 7.245 -1.427 4.040 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.780 1.391 5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.591 0.536 4.156 1.00 0.00 H new ATOM 76 N CYS A 6 9.710 -0.852 0.521 1.00 0.00 N ATOM 77 CA CYS A 6 10.891 -1.555 0.030 1.00 0.00 C ATOM 78 C CYS A 6 11.428 -2.510 1.089 1.00 0.00 C ATOM 79 O CYS A 6 12.552 -2.351 1.565 1.00 0.00 O ATOM 80 CB CYS A 6 11.979 -0.549 -0.342 1.00 0.00 C ATOM 81 SG CYS A 6 13.279 -1.386 -1.288 1.00 0.00 S ATOM 0 HA CYS A 6 10.605 -2.129 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.552 0.263 -0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.400 -0.103 0.559 1.00 0.00 H new ATOM 0 HG CYS A 6 14.414 -1.267 -0.665 1.00 0.00 H new ATOM 86 N PRO A 7 10.654 -3.494 1.459 1.00 0.00 N ATOM 87 CA PRO A 7 11.071 -4.492 2.483 1.00 0.00 C ATOM 88 C PRO A 7 12.348 -5.214 2.069 1.00 0.00 C ATOM 89 O PRO A 7 12.522 -5.568 0.903 1.00 0.00 O ATOM 90 CB PRO A 7 9.894 -5.472 2.554 1.00 0.00 C ATOM 91 CG PRO A 7 8.730 -4.758 1.947 1.00 0.00 C ATOM 92 CD PRO A 7 9.304 -3.756 0.948 1.00 0.00 C ATOM 0 HA PRO A 7 11.292 -4.026 3.443 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.116 -6.390 2.010 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.684 -5.756 3.585 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.061 -5.461 1.450 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.145 -4.249 2.713 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.330 -4.166 -0.061 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.707 -2.845 0.906 1.00 0.00 H new ATOM 100 N ALA A 8 13.241 -5.425 3.030 1.00 0.00 N ATOM 101 CA ALA A 8 14.502 -6.103 2.748 1.00 0.00 C ATOM 102 C ALA A 8 15.099 -5.603 1.435 1.00 0.00 C ATOM 103 O ALA A 8 15.974 -6.247 0.855 1.00 0.00 O ATOM 104 CB ALA A 8 14.277 -7.615 2.665 1.00 0.00 C ATOM 0 H ALA A 8 13.118 -5.140 4.002 1.00 0.00 H new ATOM 0 HA ALA A 8 15.198 -5.884 3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.224 -8.113 2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.880 -7.976 3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.567 -7.834 1.868 1.00 0.00 H new ATOM 110 N GLY A 9 14.623 -4.449 0.970 1.00 0.00 N ATOM 111 CA GLY A 9 15.119 -3.874 -0.276 1.00 0.00 C ATOM 112 C GLY A 9 16.106 -2.745 0.006 1.00 0.00 C ATOM 113 O GLY A 9 15.817 -1.577 -0.254 1.00 0.00 O ATOM 0 H GLY A 9 13.900 -3.899 1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.604 -4.647 -0.871 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.284 -3.495 -0.865 1.00 0.00 H new ATOM 117 N GLY A 10 17.272 -3.100 0.540 1.00 0.00 N ATOM 118 CA GLY A 10 18.290 -2.103 0.850 1.00 0.00 C ATOM 119 C GLY A 10 18.190 -0.922 -0.107 1.00 0.00 C ATOM 120 O GLY A 10 18.067 0.226 0.319 1.00 0.00 O ATOM 0 H GLY A 10 17.533 -4.060 0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.168 -1.758 1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.281 -2.552 0.780 1.00 0.00 H new ATOM 124 N GLY A 11 18.235 -1.214 -1.402 1.00 0.00 N ATOM 125 CA GLY A 11 18.138 -0.171 -2.415 1.00 0.00 C ATOM 126 C GLY A 11 16.691 0.272 -2.585 1.00 0.00 C ATOM 127 O GLY A 11 16.185 0.363 -3.704 1.00 0.00 O ATOM 0 H GLY A 11 18.337 -2.159 -1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.754 0.681 -2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.526 -0.540 -3.364 1.00 0.00 H new ATOM 152 N GLU A 14 15.357 3.377 -5.751 1.00 0.00 N ATOM 153 CA GLU A 14 14.806 3.306 -7.098 1.00 0.00 C ATOM 154 C GLU A 14 13.517 2.488 -7.116 1.00 0.00 C ATOM 155 O GLU A 14 12.900 2.309 -8.166 1.00 0.00 O ATOM 156 CB GLU A 14 15.831 2.674 -8.045 1.00 0.00 C ATOM 157 CG GLU A 14 15.296 2.711 -9.477 1.00 0.00 C ATOM 158 CD GLU A 14 16.345 2.164 -10.439 1.00 0.00 C ATOM 159 OE1 GLU A 14 17.489 2.050 -10.033 1.00 0.00 O ATOM 160 OE2 GLU A 14 15.988 1.869 -11.567 1.00 0.00 O1- ATOM 0 HA GLU A 14 14.577 4.319 -7.430 1.00 0.00 H new ATOM 0 HB2 GLU A 14 16.777 3.212 -7.985 1.00 0.00 H new ATOM 0 HB3 GLU A 14 16.031 1.645 -7.747 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.382 2.121 -9.548 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.037 3.734 -9.751 1.00 0.00 H new ATOM 167 N GLN A 15 13.122 1.987 -5.952 1.00 0.00 N ATOM 168 CA GLN A 15 11.910 1.181 -5.855 1.00 0.00 C ATOM 169 C GLN A 15 10.912 1.774 -4.854 1.00 0.00 C ATOM 170 O GLN A 15 10.104 1.046 -4.280 1.00 0.00 O ATOM 171 CB GLN A 15 12.277 -0.252 -5.448 1.00 0.00 C ATOM 172 CG GLN A 15 12.489 -1.102 -6.702 1.00 0.00 C ATOM 173 CD GLN A 15 12.840 -2.533 -6.305 1.00 0.00 C ATOM 174 OE1 GLN A 15 12.166 -3.128 -5.465 1.00 0.00 O ATOM 175 NE2 GLN A 15 13.862 -3.124 -6.862 1.00 0.00 N ATOM 0 H GLN A 15 13.617 2.122 -5.070 1.00 0.00 H new ATOM 0 HA GLN A 15 11.429 1.175 -6.833 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.183 -0.248 -4.841 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.485 -0.681 -4.835 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.587 -1.096 -7.313 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.288 -0.677 -7.309 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.420 -2.630 -7.558 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.103 -4.080 -6.601 1.00 0.00 H new ATOM 214 N CYS A 19 13.234 4.698 1.016 1.00 0.00 N ATOM 215 CA CYS A 19 13.514 6.133 0.875 1.00 0.00 C ATOM 216 C CYS A 19 12.268 6.912 0.445 1.00 0.00 C ATOM 217 O CYS A 19 12.050 8.041 0.883 1.00 0.00 O ATOM 218 CB CYS A 19 14.634 6.365 -0.154 1.00 0.00 C ATOM 219 SG CYS A 19 15.205 4.792 -0.824 1.00 0.00 S ATOM 0 HA CYS A 19 13.831 6.496 1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.270 7.001 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.465 6.891 0.316 1.00 0.00 H new ATOM 0 HG CYS A 19 14.494 3.824 -0.326 1.00 0.00 H new ATOM 224 N CYS A 20 11.461 6.306 -0.421 1.00 0.00 N ATOM 225 CA CYS A 20 10.243 6.954 -0.914 1.00 0.00 C ATOM 226 C CYS A 20 9.665 7.887 0.145 1.00 0.00 C ATOM 227 O CYS A 20 9.551 7.461 1.280 1.00 0.00 O ATOM 228 CB CYS A 20 9.198 5.898 -1.289 1.00 0.00 C ATOM 229 SG CYS A 20 8.714 6.065 -3.033 1.00 0.00 S ATOM 230 OXT CYS A 20 9.346 9.014 -0.199 1.00 0.00 O ATOM 0 H CYS A 20 11.624 5.372 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 20 10.501 7.538 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.601 4.901 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.321 6.005 -0.651 1.00 0.00 H new ATOM 0 HG CYS A 20 7.830 5.158 -3.327 1.00 0.00 H new