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 180:sc= -3.05! USER MOD Single : A 15 GLN : amide:sc= -1.04 K(o=-1,f=-5.9!) USER MOD Single : A 19 CYS SG : rot -2:sc= 0.556 USER MOD Single : A 20 CYS SG : rot 180:sc= 0.147 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 11.024 2.015 7.914 1.00 0.00 N ATOM 11 CA ARG A 2 11.685 2.148 6.622 1.00 0.00 C ATOM 12 C ARG A 2 11.629 0.829 5.859 1.00 0.00 C ATOM 13 O ARG A 2 11.433 0.811 4.644 1.00 0.00 O ATOM 14 CB ARG A 2 13.146 2.563 6.821 1.00 0.00 C ATOM 15 CG ARG A 2 13.202 3.987 7.376 1.00 0.00 C ATOM 16 CD ARG A 2 12.676 4.967 6.326 1.00 0.00 C ATOM 17 NE ARG A 2 12.777 6.336 6.816 1.00 0.00 N ATOM 18 CZ ARG A 2 11.747 6.941 7.402 1.00 0.00 C ATOM 19 NH1 ARG A 2 10.615 6.307 7.556 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 11.867 8.170 7.822 1.00 0.00 N ATOM 0 HA ARG A 2 11.167 2.914 6.045 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.640 1.875 7.507 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.682 2.509 5.874 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.605 4.058 8.285 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.226 4.243 7.646 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.245 4.861 5.403 1.00 0.00 H new ATOM 0 HD3 ARG A 2 11.638 4.734 6.089 1.00 0.00 H new ATOM 0 HE ARG A 2 13.656 6.841 6.707 1.00 0.00 H new ATOM 0 HH11 ARG A 2 10.520 5.346 7.227 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.827 6.773 8.006 1.00 0.00 H new ATOM 0 HH21 ARG A 2 12.750 8.666 7.701 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.078 8.635 8.271 1.00 0.00 H new ATOM 34 N ILE A 3 11.800 -0.272 6.582 1.00 0.00 N ATOM 35 CA ILE A 3 11.764 -1.592 5.965 1.00 0.00 C ATOM 36 C ILE A 3 10.362 -1.907 5.457 1.00 0.00 C ATOM 37 O ILE A 3 10.190 -2.688 4.520 1.00 0.00 O ATOM 38 CB ILE A 3 12.189 -2.654 6.982 1.00 0.00 C ATOM 39 CG1 ILE A 3 13.541 -2.268 7.586 1.00 0.00 C ATOM 40 CG2 ILE A 3 12.312 -4.009 6.284 1.00 0.00 C ATOM 41 CD1 ILE A 3 14.592 -2.188 6.478 1.00 0.00 C ATOM 0 H ILE A 3 11.964 -0.277 7.589 1.00 0.00 H new ATOM 0 HA ILE A 3 12.454 -1.598 5.122 1.00 0.00 H new ATOM 0 HB ILE A 3 11.442 -2.719 7.773 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.462 -1.308 8.097 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.840 -3.003 8.333 1.00 0.00 H new ATOM 0 HG21 ILE A 3 12.615 -4.765 7.008 1.00 0.00 H new ATOM 0 HG22 ILE A 3 11.350 -4.285 5.852 1.00 0.00 H new ATOM 0 HG23 ILE A 3 13.059 -3.944 5.493 1.00 0.00 H new ATOM 0 HD11 ILE A 3 15.555 -1.913 6.909 1.00 0.00 H new ATOM 0 HD12 ILE A 3 14.678 -3.157 5.987 1.00 0.00 H new ATOM 0 HD13 ILE A 3 14.294 -1.436 5.747 1.00 0.00 H new ATOM 53 N ASP A 4 9.359 -1.294 6.078 1.00 0.00 N ATOM 54 CA ASP A 4 7.974 -1.518 5.678 1.00 0.00 C ATOM 55 C ASP A 4 7.741 -1.033 4.252 1.00 0.00 C ATOM 56 O ASP A 4 7.041 -1.681 3.473 1.00 0.00 O ATOM 57 CB ASP A 4 7.027 -0.784 6.631 1.00 0.00 C ATOM 58 CG ASP A 4 5.585 -1.191 6.349 1.00 0.00 C ATOM 59 OD1 ASP A 4 5.347 -1.763 5.298 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.740 -0.926 7.188 1.00 0.00 O1- ATOM 0 H ASP A 4 9.478 -0.643 6.854 1.00 0.00 H new ATOM 0 HA ASP A 4 7.774 -2.589 5.722 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.284 -1.018 7.664 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.140 0.293 6.511 1.00 0.00 H new ATOM 76 N CYS A 6 10.251 -0.154 1.700 1.00 0.00 N ATOM 77 CA CYS A 6 11.098 -0.934 0.806 1.00 0.00 C ATOM 78 C CYS A 6 11.009 -2.417 1.157 1.00 0.00 C ATOM 79 O CYS A 6 11.015 -2.789 2.330 1.00 0.00 O ATOM 80 CB CYS A 6 12.551 -0.458 0.922 1.00 0.00 C ATOM 81 SG CYS A 6 13.575 -1.315 -0.299 1.00 0.00 S ATOM 0 HA CYS A 6 10.754 -0.794 -0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.604 0.619 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.928 -0.651 1.926 1.00 0.00 H new ATOM 0 HG CYS A 6 14.805 -0.906 -0.198 1.00 0.00 H new ATOM 86 N PRO A 7 10.922 -3.263 0.165 1.00 0.00 N ATOM 87 CA PRO A 7 10.822 -4.737 0.367 1.00 0.00 C ATOM 88 C PRO A 7 12.135 -5.345 0.852 1.00 0.00 C ATOM 89 O PRO A 7 12.660 -6.278 0.244 1.00 0.00 O ATOM 90 CB PRO A 7 10.452 -5.269 -1.020 1.00 0.00 C ATOM 91 CG PRO A 7 10.951 -4.246 -1.986 1.00 0.00 C ATOM 92 CD PRO A 7 10.908 -2.900 -1.261 1.00 0.00 C ATOM 0 HA PRO A 7 10.094 -4.995 1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.913 -6.240 -1.204 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.375 -5.405 -1.114 1.00 0.00 H new ATOM 0 HG2 PRO A 7 11.966 -4.480 -2.308 1.00 0.00 H new ATOM 0 HG3 PRO A 7 10.330 -4.223 -2.881 1.00 0.00 H new ATOM 0 HD2 PRO A 7 11.764 -2.278 -1.523 1.00 0.00 H new ATOM 0 HD3 PRO A 7 10.012 -2.335 -1.520 1.00 0.00 H new ATOM 100 N ALA A 8 12.660 -4.811 1.950 1.00 0.00 N ATOM 101 CA ALA A 8 13.911 -5.310 2.508 1.00 0.00 C ATOM 102 C ALA A 8 14.941 -5.516 1.403 1.00 0.00 C ATOM 103 O ALA A 8 15.728 -6.461 1.439 1.00 0.00 O ATOM 104 CB ALA A 8 13.669 -6.634 3.235 1.00 0.00 C ATOM 0 H ALA A 8 12.242 -4.038 2.468 1.00 0.00 H new ATOM 0 HA ALA A 8 14.292 -4.573 3.215 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.609 -6.999 3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.953 -6.480 4.042 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.272 -7.367 2.533 1.00 0.00 H new ATOM 110 N GLY A 9 14.924 -4.623 0.419 1.00 0.00 N ATOM 111 CA GLY A 9 15.855 -4.710 -0.697 1.00 0.00 C ATOM 112 C GLY A 9 17.065 -3.811 -0.469 1.00 0.00 C ATOM 113 O GLY A 9 17.866 -3.591 -1.377 1.00 0.00 O ATOM 0 H GLY A 9 14.278 -3.835 0.373 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.183 -5.742 -0.823 1.00 0.00 H new ATOM 0 HA3 GLY A 9 15.351 -4.421 -1.619 1.00 0.00 H new ATOM 117 N GLY A 10 17.186 -3.286 0.744 1.00 0.00 N ATOM 118 CA GLY A 10 18.300 -2.406 1.072 1.00 0.00 C ATOM 119 C GLY A 10 18.089 -1.030 0.451 1.00 0.00 C ATOM 120 O GLY A 10 17.444 -0.165 1.042 1.00 0.00 O ATOM 0 H GLY A 10 16.533 -3.452 1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.393 -2.314 2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.232 -2.838 0.708 1.00 0.00 H new ATOM 124 N GLY A 11 18.630 -0.835 -0.750 1.00 0.00 N ATOM 125 CA GLY A 11 18.479 0.443 -1.435 1.00 0.00 C ATOM 126 C GLY A 11 17.168 1.101 -1.031 1.00 0.00 C ATOM 127 O GLY A 11 17.157 2.136 -0.364 1.00 0.00 O ATOM 0 H GLY A 11 19.168 -1.535 -1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.315 1.098 -1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.501 0.291 -2.514 1.00 0.00 H new ATOM 152 N GLU A 14 14.705 2.970 -5.739 1.00 0.00 N ATOM 153 CA GLU A 14 13.873 2.778 -6.924 1.00 0.00 C ATOM 154 C GLU A 14 12.636 1.951 -6.587 1.00 0.00 C ATOM 155 O GLU A 14 11.609 2.048 -7.259 1.00 0.00 O ATOM 156 CB GLU A 14 14.678 2.081 -8.022 1.00 0.00 C ATOM 157 CG GLU A 14 15.767 3.028 -8.531 1.00 0.00 C ATOM 158 CD GLU A 14 16.636 2.319 -9.565 1.00 0.00 C ATOM 159 OE1 GLU A 14 16.354 1.170 -9.857 1.00 0.00 O ATOM 160 OE2 GLU A 14 17.569 2.937 -10.048 1.00 0.00 O1- ATOM 0 HA GLU A 14 13.551 3.757 -7.279 1.00 0.00 H new ATOM 0 HB2 GLU A 14 15.127 1.167 -7.634 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.021 1.790 -8.842 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.312 3.914 -8.973 1.00 0.00 H new ATOM 0 HG3 GLU A 14 16.383 3.368 -7.698 1.00 0.00 H new ATOM 167 N GLN A 15 12.745 1.130 -5.548 1.00 0.00 N ATOM 168 CA GLN A 15 11.633 0.281 -5.134 1.00 0.00 C ATOM 169 C GLN A 15 10.578 1.079 -4.366 1.00 0.00 C ATOM 170 O GLN A 15 9.479 0.583 -4.117 1.00 0.00 O ATOM 171 CB GLN A 15 12.156 -0.860 -4.262 1.00 0.00 C ATOM 172 CG GLN A 15 11.885 -2.198 -4.951 1.00 0.00 C ATOM 173 CD GLN A 15 10.383 -2.447 -5.034 1.00 0.00 C ATOM 174 OE1 GLN A 15 9.686 -2.384 -4.021 1.00 0.00 O ATOM 175 NE2 GLN A 15 9.841 -2.729 -6.186 1.00 0.00 N ATOM 0 H GLN A 15 13.587 1.034 -4.980 1.00 0.00 H new ATOM 0 HA GLN A 15 11.162 -0.124 -6.030 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.225 -0.738 -4.089 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.671 -0.837 -3.286 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.317 -2.195 -5.952 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.366 -3.005 -4.398 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.421 -2.780 -7.024 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.837 -2.898 -6.250 1.00 0.00 H new ATOM 214 N CYS A 19 13.799 5.077 0.949 1.00 0.00 N ATOM 215 CA CYS A 19 14.090 6.469 0.605 1.00 0.00 C ATOM 216 C CYS A 19 12.818 7.182 0.154 1.00 0.00 C ATOM 217 O CYS A 19 12.577 8.332 0.520 1.00 0.00 O ATOM 218 CB CYS A 19 15.135 6.548 -0.517 1.00 0.00 C ATOM 219 SG CYS A 19 15.585 4.896 -1.066 1.00 0.00 S ATOM 0 HA CYS A 19 14.486 6.956 1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.737 7.121 -1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.021 7.075 -0.162 1.00 0.00 H new ATOM 0 HG CYS A 19 14.957 4.014 -0.347 1.00 0.00 H new ATOM 224 N CYS A 20 12.007 6.492 -0.644 1.00 0.00 N ATOM 225 CA CYS A 20 10.764 7.074 -1.138 1.00 0.00 C ATOM 226 C CYS A 20 9.559 6.378 -0.516 1.00 0.00 C ATOM 227 O CYS A 20 8.910 5.619 -1.217 1.00 0.00 O ATOM 228 CB CYS A 20 10.696 6.953 -2.663 1.00 0.00 C ATOM 229 SG CYS A 20 11.490 5.412 -3.187 1.00 0.00 S ATOM 230 OXT CYS A 20 9.301 6.617 0.652 1.00 0.00 O ATOM 0 H CYS A 20 12.186 5.539 -0.959 1.00 0.00 H new ATOM 0 HA CYS A 20 10.745 8.127 -0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.657 6.969 -2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.191 7.805 -3.128 1.00 0.00 H new ATOM 0 HG CYS A 20 11.429 5.311 -4.482 1.00 0.00 H new