USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 9 CYS SG : rot -37:sc= 0.894 USER MOD Set 1.2: A 13 HIS :FLIP no HE2:sc= -2.79! C(o=-5.8!,f=-1.9!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0449 X(o=-0.045,f=-0.47) USER MOD Single : A 11 THR OG1 : rot -30:sc= 0.0185 USER MOD Single : A 12 ASN : amide:sc=-0.00783 K(o=-0.0078,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 17.260 19.208 17.676 1.00 0.00 N ATOM 36 CA CYS A 4 17.176 18.678 19.001 1.00 0.00 C ATOM 37 C CYS A 4 15.713 18.742 19.285 1.00 0.00 C ATOM 38 O CYS A 4 15.181 19.770 19.702 1.00 0.00 O ATOM 39 CB CYS A 4 17.870 19.588 20.028 1.00 0.00 C ATOM 40 SG CYS A 4 17.885 21.375 19.707 1.00 0.00 S ATOM 0 HA CYS A 4 17.637 17.693 19.068 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.393 19.426 20.995 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.904 19.257 20.123 1.00 0.00 H new ATOM 45 N SER A 5 15.032 17.621 18.991 1.00 0.00 N ATOM 46 CA SER A 5 13.616 17.418 19.014 1.00 0.00 C ATOM 47 C SER A 5 13.235 16.163 18.308 1.00 0.00 C ATOM 48 O SER A 5 12.316 15.475 18.745 1.00 0.00 O ATOM 49 CB SER A 5 12.739 18.576 18.507 1.00 0.00 C ATOM 50 OG SER A 5 11.349 18.337 18.663 1.00 0.00 O ATOM 0 H SER A 5 15.524 16.773 18.709 1.00 0.00 H new ATOM 0 HA SER A 5 13.403 17.350 20.081 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.006 19.487 19.043 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.954 18.751 17.453 1.00 0.00 H new ATOM 0 HG SER A 5 10.845 19.107 18.325 1.00 0.00 H new ATOM 56 N ASN A 6 13.889 15.786 17.194 1.00 0.00 N ATOM 57 CA ASN A 6 13.560 14.609 16.450 1.00 0.00 C ATOM 58 C ASN A 6 14.829 13.828 16.407 1.00 0.00 C ATOM 59 O ASN A 6 15.828 14.458 16.061 1.00 0.00 O ATOM 60 CB ASN A 6 13.121 15.016 15.034 1.00 0.00 C ATOM 61 CG ASN A 6 12.357 13.883 14.366 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.431 13.314 14.942 1.00 0.00 O ATOM 63 ND2 ASN A 6 12.765 13.538 13.115 1.00 0.00 N ATOM 0 H ASN A 6 14.668 16.314 16.800 1.00 0.00 H new ATOM 0 HA ASN A 6 12.746 14.033 16.890 1.00 0.00 H new ATOM 0 HB2 ASN A 6 12.494 15.906 15.083 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.995 15.275 14.436 1.00 0.00 H new ATOM 0 HD21 ASN A 6 12.298 12.780 12.617 1.00 0.00 H new ATOM 0 HD22 ASN A 6 13.538 14.037 12.675 1.00 0.00 H new ATOM 70 N PRO A 7 14.965 12.574 16.721 1.00 0.00 N ATOM 71 CA PRO A 7 16.218 11.992 17.104 1.00 0.00 C ATOM 72 C PRO A 7 17.176 11.841 15.973 1.00 0.00 C ATOM 73 O PRO A 7 18.347 11.525 16.174 1.00 0.00 O ATOM 74 CB PRO A 7 15.866 10.613 17.655 1.00 0.00 C ATOM 75 CG PRO A 7 14.570 10.250 16.913 1.00 0.00 C ATOM 76 CD PRO A 7 13.875 11.619 16.856 1.00 0.00 C ATOM 0 HA PRO A 7 16.718 12.640 17.824 1.00 0.00 H new ATOM 0 HB2 PRO A 7 16.657 9.889 17.459 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.717 10.638 18.734 1.00 0.00 H new ATOM 0 HG2 PRO A 7 14.763 9.843 15.920 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.979 9.509 17.452 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.187 11.680 16.013 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.292 11.806 17.758 1.00 0.00 H new ATOM 84 N ALA A 8 16.684 12.074 14.742 1.00 0.00 N ATOM 85 CA ALA A 8 17.204 11.605 13.495 1.00 0.00 C ATOM 86 C ALA A 8 18.027 12.637 12.803 1.00 0.00 C ATOM 87 O ALA A 8 18.940 12.300 12.052 1.00 0.00 O ATOM 88 CB ALA A 8 16.066 11.096 12.595 1.00 0.00 C ATOM 0 H ALA A 8 15.847 12.642 14.611 1.00 0.00 H new ATOM 0 HA ALA A 8 17.872 10.771 13.710 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.479 10.743 11.650 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.547 10.277 13.093 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.363 11.907 12.403 1.00 0.00 H new ATOM 94 N CYS A 9 17.796 13.936 13.063 1.00 0.00 N ATOM 95 CA CYS A 9 18.745 14.949 12.713 1.00 0.00 C ATOM 96 C CYS A 9 19.745 15.063 13.811 1.00 0.00 C ATOM 97 O CYS A 9 20.943 15.163 13.549 1.00 0.00 O ATOM 98 CB CYS A 9 18.130 16.294 12.291 1.00 0.00 C ATOM 99 SG CYS A 9 19.361 17.584 11.948 1.00 0.00 S ATOM 0 H CYS A 9 16.952 14.286 13.516 1.00 0.00 H new ATOM 0 HA CYS A 9 19.250 14.635 11.800 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.520 16.141 11.401 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.463 16.642 13.080 1.00 0.00 H new ATOM 0 HG CYS A 9 20.351 17.472 12.783 1.00 0.00 H new ATOM 104 N ARG A 10 19.334 15.004 15.090 1.00 0.00 N ATOM 105 CA ARG A 10 20.163 15.162 16.245 1.00 0.00 C ATOM 106 C ARG A 10 21.342 14.251 16.237 1.00 0.00 C ATOM 107 O ARG A 10 22.481 14.711 16.300 1.00 0.00 O ATOM 108 CB ARG A 10 19.431 14.796 17.549 1.00 0.00 C ATOM 109 CG ARG A 10 20.117 15.371 18.790 1.00 0.00 C ATOM 110 CD ARG A 10 19.987 14.468 20.019 1.00 0.00 C ATOM 111 NE ARG A 10 20.584 15.209 21.166 1.00 0.00 N ATOM 112 CZ ARG A 10 20.754 14.626 22.388 1.00 0.00 C ATOM 113 NH1 ARG A 10 20.906 13.276 22.522 1.00 0.00 N ATOM 114 NH2 ARG A 10 20.747 15.396 23.515 1.00 0.00 N ATOM 0 H ARG A 10 18.358 14.835 15.333 1.00 0.00 H new ATOM 0 HA ARG A 10 20.452 16.212 16.208 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.406 15.164 17.502 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.376 13.711 17.638 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.173 15.530 18.573 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.687 16.347 19.016 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.941 14.231 20.215 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.504 13.522 19.859 1.00 0.00 H new ATOM 0 HE ARG A 10 20.873 16.178 21.034 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.894 12.677 21.696 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.031 12.866 23.448 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.615 16.405 23.443 1.00 0.00 H new ATOM 0 HH22 ARG A 10 20.874 14.963 24.430 1.00 0.00 H new ATOM 128 N THR A 11 21.127 12.930 16.102 1.00 0.00 N ATOM 129 CA THR A 11 22.081 11.867 16.145 1.00 0.00 C ATOM 130 C THR A 11 23.255 11.984 15.233 1.00 0.00 C ATOM 131 O THR A 11 24.308 11.379 15.428 1.00 0.00 O ATOM 132 CB THR A 11 21.402 10.559 15.867 1.00 0.00 C ATOM 133 OG1 THR A 11 22.211 9.426 16.147 1.00 0.00 O ATOM 134 CG2 THR A 11 20.876 10.462 14.425 1.00 0.00 C ATOM 0 H THR A 11 20.184 12.573 15.946 1.00 0.00 H new ATOM 0 HA THR A 11 22.488 11.928 17.155 1.00 0.00 H new ATOM 0 HB THR A 11 20.557 10.545 16.556 1.00 0.00 H new ATOM 0 HG1 THR A 11 23.154 9.656 16.014 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.394 9.496 14.278 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.154 11.259 14.247 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.707 10.563 13.727 1.00 0.00 H new ATOM 142 N ASN A 12 23.111 12.836 14.201 1.00 0.00 N ATOM 143 CA ASN A 12 24.075 12.995 13.158 1.00 0.00 C ATOM 144 C ASN A 12 25.091 14.000 13.579 1.00 0.00 C ATOM 145 O ASN A 12 26.150 14.127 12.965 1.00 0.00 O ATOM 146 CB ASN A 12 23.484 13.435 11.808 1.00 0.00 C ATOM 147 CG ASN A 12 22.602 12.334 11.235 1.00 0.00 C ATOM 148 OD1 ASN A 12 22.863 11.139 11.365 1.00 0.00 O ATOM 149 ND2 ASN A 12 21.524 12.749 10.519 1.00 0.00 N ATOM 0 H ASN A 12 22.293 13.435 14.090 1.00 0.00 H new ATOM 0 HA ASN A 12 24.512 12.009 13.002 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.901 14.347 11.938 1.00 0.00 H new ATOM 0 HB3 ASN A 12 24.288 13.667 11.109 1.00 0.00 H new ATOM 0 HD21 ASN A 12 20.912 12.064 10.076 1.00 0.00 H new ATOM 0 HD22 ASN A 12 21.327 13.745 10.425 1.00 0.00 H new ATOM 156 N HIS A 13 24.817 14.772 14.646 1.00 0.00 N ATOM 157 CA HIS A 13 25.694 15.793 15.127 1.00 0.00 C ATOM 158 C HIS A 13 25.160 16.289 16.427 1.00 0.00 C ATOM 159 O HIS A 13 24.688 17.424 16.403 1.00 0.00 O ATOM 160 CB HIS A 13 25.726 16.959 14.123 1.00 0.00 C ATOM 161 CG HIS A 13 24.416 17.230 13.444 1.00 0.00 C ATOM 162 ND1 HIS A 13 24.053 16.955 12.163 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 23.271 17.557 14.121 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 22.690 17.090 12.102 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 22.249 17.455 13.290 1.00 0.00 N flip ATOM 0 H HIS A 13 23.959 14.683 15.190 1.00 0.00 H new ATOM 0 HA HIS A 13 26.701 15.395 15.250 1.00 0.00 H new ATOM 0 HB2 HIS A 13 26.045 17.862 14.644 1.00 0.00 H new ATOM 0 HB3 HIS A 13 26.478 16.747 13.363 1.00 0.00 H new ATOM 0 HD1 HIS A 13 24.674 16.698 11.396 1.00 0.00 H new ATOM 0 HD2 HIS A 13 23.213 17.849 15.159 1.00 0.00 H new ATOM 0 HE1 HIS A 13 22.079 16.925 11.227 1.00 0.00 H new ATOM 174 N PRO A 14 25.118 15.669 17.569 1.00 0.00 N ATOM 175 CA PRO A 14 24.219 16.157 18.574 1.00 0.00 C ATOM 176 C PRO A 14 24.595 17.463 19.185 1.00 0.00 C ATOM 177 O PRO A 14 23.714 18.136 19.719 1.00 0.00 O ATOM 178 CB PRO A 14 24.106 15.064 19.635 1.00 0.00 C ATOM 179 CG PRO A 14 24.440 13.778 18.863 1.00 0.00 C ATOM 180 CD PRO A 14 25.433 14.268 17.799 1.00 0.00 C ATOM 0 HA PRO A 14 23.263 16.370 18.095 1.00 0.00 H new ATOM 0 HB2 PRO A 14 24.801 15.230 20.458 1.00 0.00 H new ATOM 0 HB3 PRO A 14 23.106 15.025 20.066 1.00 0.00 H new ATOM 0 HG2 PRO A 14 24.882 13.021 19.511 1.00 0.00 H new ATOM 0 HG3 PRO A 14 23.552 13.334 18.413 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.461 14.151 18.142 1.00 0.00 H new ATOM 0 HD3 PRO A 14 25.336 13.691 16.880 1.00 0.00 H new ATOM 188 N GLU A 15 25.860 17.906 19.074 1.00 0.00 N ATOM 189 CA GLU A 15 26.354 19.146 19.586 1.00 0.00 C ATOM 190 C GLU A 15 25.823 20.344 18.875 1.00 0.00 C ATOM 191 O GLU A 15 25.786 21.444 19.422 1.00 0.00 O ATOM 192 CB GLU A 15 27.886 19.184 19.722 1.00 0.00 C ATOM 193 CG GLU A 15 28.482 20.408 20.421 1.00 0.00 C ATOM 194 CD GLU A 15 28.726 21.606 19.514 1.00 0.00 C ATOM 195 OE1 GLU A 15 28.932 21.426 18.285 1.00 0.00 O ATOM 196 OE2 GLU A 15 28.752 22.755 20.032 1.00 0.00 O ATOM 0 H GLU A 15 26.581 17.365 18.597 1.00 0.00 H new ATOM 0 HA GLU A 15 25.955 19.199 20.599 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.202 18.294 20.266 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.318 19.118 18.724 1.00 0.00 H new ATOM 0 HG2 GLU A 15 27.813 20.710 21.227 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.427 20.121 20.882 1.00 0.00 H new ATOM 203 N VAL A 16 25.276 20.212 17.654 1.00 0.00 N ATOM 204 CA VAL A 16 24.636 21.288 16.961 1.00 0.00 C ATOM 205 C VAL A 16 23.432 21.770 17.691 1.00 0.00 C ATOM 206 O VAL A 16 23.038 22.932 17.604 1.00 0.00 O ATOM 207 CB VAL A 16 24.310 20.922 15.544 1.00 0.00 C ATOM 208 CG1 VAL A 16 23.595 22.052 14.784 1.00 0.00 C ATOM 209 CG2 VAL A 16 25.634 20.635 14.817 1.00 0.00 C ATOM 0 H VAL A 16 25.278 19.334 17.134 1.00 0.00 H new ATOM 0 HA VAL A 16 25.347 22.113 16.924 1.00 0.00 H new ATOM 0 HB VAL A 16 23.643 20.061 15.568 1.00 0.00 H new ATOM 0 HG11 VAL A 16 23.385 21.729 13.764 1.00 0.00 H new ATOM 0 HG12 VAL A 16 22.659 22.294 15.288 1.00 0.00 H new ATOM 0 HG13 VAL A 16 24.233 22.935 14.760 1.00 0.00 H new ATOM 0 HG21 VAL A 16 25.429 20.365 13.781 1.00 0.00 H new ATOM 0 HG22 VAL A 16 26.263 21.525 14.843 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.149 19.812 15.311 1.00 0.00 H new ATOM 219 N CYS A 17 22.808 20.876 18.479 1.00 0.00 N ATOM 220 CA CYS A 17 21.561 21.154 19.124 1.00 0.00 C ATOM 221 C CYS A 17 21.343 20.847 20.566 1.00 0.00 C ATOM 222 O CYS A 17 20.602 21.635 21.153 1.00 0.00 O ATOM 223 CB CYS A 17 20.463 20.568 18.222 1.00 0.00 C ATOM 224 SG CYS A 17 19.004 21.633 18.035 1.00 0.00 S ATOM 0 H CYS A 17 23.175 19.944 18.672 1.00 0.00 H new ATOM 0 HA CYS A 17 21.546 22.240 19.221 1.00 0.00 H new ATOM 0 HB2 CYS A 17 20.885 20.373 17.236 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.148 19.608 18.630 1.00 0.00 H new