USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.13 K(o=0.13,f=-7.5!) USER MOD Single : A 13 MET CE :methyl -160:sc= -0.129 (180deg=-0.638) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0735 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -8.443 -1.702 -2.375 1.00 0.00 N ATOM 110 CA CYS A 7 -7.128 -1.423 -1.810 1.00 0.00 C ATOM 111 C CYS A 7 -7.100 -1.736 -0.314 1.00 0.00 C ATOM 112 O CYS A 7 -6.934 -0.840 0.515 1.00 0.00 O ATOM 113 CB CYS A 7 -6.747 0.041 -2.052 1.00 0.00 C ATOM 114 SG CYS A 7 -5.696 0.300 -3.516 1.00 0.00 S ATOM 0 HA CYS A 7 -6.400 -2.065 -2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.658 0.629 -2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.227 0.421 -1.172 1.00 0.00 H new ATOM 119 N PRO A 8 -7.266 -3.020 0.051 1.00 0.00 N ATOM 120 CA PRO A 8 -7.263 -3.451 1.454 1.00 0.00 C ATOM 121 C PRO A 8 -5.919 -3.202 2.132 1.00 0.00 C ATOM 122 O PRO A 8 -5.129 -2.369 1.686 1.00 0.00 O ATOM 123 CB PRO A 8 -7.552 -4.958 1.378 1.00 0.00 C ATOM 124 CG PRO A 8 -8.112 -5.183 0.015 1.00 0.00 C ATOM 125 CD PRO A 8 -7.475 -4.149 -0.867 1.00 0.00 C ATOM 0 HA PRO A 8 -7.992 -2.898 2.046 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.644 -5.541 1.531 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.260 -5.262 2.149 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.888 -6.189 -0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.197 -5.080 0.017 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.536 -4.503 -1.292 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.120 -3.877 -1.702 1.00 0.00 H new ATOM 133 N ASP A 9 -5.663 -3.935 3.214 1.00 0.00 N ATOM 134 CA ASP A 9 -4.414 -3.798 3.956 1.00 0.00 C ATOM 135 C ASP A 9 -3.209 -3.939 3.031 1.00 0.00 C ATOM 136 O ASP A 9 -3.136 -4.871 2.230 1.00 0.00 O ATOM 137 CB ASP A 9 -4.340 -4.843 5.072 1.00 0.00 C ATOM 138 CG ASP A 9 -4.447 -6.260 4.543 1.00 0.00 C ATOM 139 OD1 ASP A 9 -4.947 -6.436 3.412 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.031 -7.194 5.260 1.00 0.00 O ATOM 0 H ASP A 9 -6.305 -4.630 3.595 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.394 -2.802 4.398 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.400 -4.729 5.611 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.142 -4.664 5.788 1.00 0.00 H new ATOM 145 N GLY A 10 -2.271 -3.007 3.145 1.00 0.00 N ATOM 146 CA GLY A 10 -1.084 -3.043 2.310 1.00 0.00 C ATOM 147 C GLY A 10 -1.028 -1.879 1.341 1.00 0.00 C ATOM 148 O GLY A 10 0.054 -1.433 0.957 1.00 0.00 O ATOM 0 H GLY A 10 -2.310 -2.227 3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.197 -3.029 2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.063 -3.979 1.752 1.00 0.00 H new ATOM 152 N MET A 11 -2.197 -1.385 0.946 1.00 0.00 N ATOM 153 CA MET A 11 -2.278 -0.265 0.017 1.00 0.00 C ATOM 154 C MET A 11 -3.216 0.813 0.551 1.00 0.00 C ATOM 155 O MET A 11 -4.257 0.511 1.134 1.00 0.00 O ATOM 156 CB MET A 11 -2.760 -0.744 -1.355 1.00 0.00 C ATOM 157 CG MET A 11 -3.927 -1.715 -1.285 1.00 0.00 C ATOM 158 SD MET A 11 -3.404 -3.409 -0.955 1.00 0.00 S ATOM 159 CE MET A 11 -3.242 -4.044 -2.622 1.00 0.00 C ATOM 0 H MET A 11 -3.101 -1.743 1.255 1.00 0.00 H new ATOM 0 HA MET A 11 -1.281 0.162 -0.087 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.053 0.121 -1.950 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.931 -1.223 -1.875 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.616 -1.393 -0.504 1.00 0.00 H new ATOM 0 HG3 MET A 11 -4.476 -1.685 -2.226 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.924 -5.086 -2.585 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.203 -3.976 -3.132 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.501 -3.457 -3.165 1.00 0.00 H new ATOM 169 N GLN A 12 -2.839 2.073 0.353 1.00 0.00 N ATOM 170 CA GLN A 12 -3.650 3.192 0.819 1.00 0.00 C ATOM 171 C GLN A 12 -3.632 4.342 -0.182 1.00 0.00 C ATOM 172 O GLN A 12 -2.712 4.461 -0.994 1.00 0.00 O ATOM 173 CB GLN A 12 -3.146 3.680 2.179 1.00 0.00 C ATOM 174 CG GLN A 12 -3.966 4.819 2.758 1.00 0.00 C ATOM 175 CD GLN A 12 -5.412 4.432 2.998 1.00 0.00 C ATOM 176 OE1 GLN A 12 -6.172 4.210 2.054 1.00 0.00 O ATOM 177 NE2 GLN A 12 -5.802 4.351 4.264 1.00 0.00 N ATOM 0 H GLN A 12 -1.980 2.344 -0.125 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.677 2.842 0.919 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.153 2.846 2.880 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.110 4.004 2.078 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.519 5.142 3.698 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.929 5.670 2.078 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.139 4.543 5.015 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.764 4.096 4.486 1.00 0.00 H new ATOM 186 N MET A 13 -4.657 5.186 -0.117 1.00 0.00 N ATOM 187 CA MET A 13 -4.771 6.331 -1.014 1.00 0.00 C ATOM 188 C MET A 13 -3.574 7.265 -0.858 1.00 0.00 C ATOM 189 O MET A 13 -2.827 7.178 0.116 1.00 0.00 O ATOM 190 CB MET A 13 -6.066 7.096 -0.733 1.00 0.00 C ATOM 191 CG MET A 13 -7.321 6.328 -1.117 1.00 0.00 C ATOM 192 SD MET A 13 -8.800 7.359 -1.092 1.00 0.00 S ATOM 193 CE MET A 13 -8.612 8.185 0.486 1.00 0.00 C ATOM 0 H MET A 13 -5.423 5.098 0.550 1.00 0.00 H new ATOM 0 HA MET A 13 -4.789 5.959 -2.038 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.110 7.341 0.328 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.046 8.040 -1.278 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.194 5.906 -2.114 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.454 5.491 -0.431 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.578 8.570 0.813 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.235 7.477 1.224 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.909 9.011 0.383 1.00 0.00 H new ATOM 203 N LEU A 14 -3.399 8.159 -1.827 1.00 0.00 N ATOM 204 CA LEU A 14 -2.294 9.111 -1.799 1.00 0.00 C ATOM 205 C LEU A 14 -2.781 10.517 -2.130 1.00 0.00 C ATOM 206 O LEU A 14 -3.953 10.721 -2.448 1.00 0.00 O ATOM 207 CB LEU A 14 -1.206 8.692 -2.789 1.00 0.00 C ATOM 208 CG LEU A 14 -0.757 7.233 -2.680 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.233 6.897 -3.786 1.00 0.00 C ATOM 210 CD2 LEU A 14 -0.147 6.964 -1.312 1.00 0.00 C ATOM 0 H LEU A 14 -4.008 8.244 -2.641 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.877 9.116 -0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.569 8.870 -3.801 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.338 9.335 -2.645 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.631 6.592 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.542 5.856 -3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.239 7.051 -4.756 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.106 7.544 -3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.167 5.922 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.717 7.612 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.887 7.165 -0.538 1.00 0.00 H new ATOM 222 N ARG A 15 -1.873 11.485 -2.054 1.00 0.00 N ATOM 223 CA ARG A 15 -2.208 12.873 -2.348 1.00 0.00 C ATOM 224 C ARG A 15 -2.753 13.015 -3.766 1.00 0.00 C ATOM 225 O ARG A 15 -3.577 13.887 -4.042 1.00 0.00 O ATOM 226 CB ARG A 15 -0.979 13.767 -2.171 1.00 0.00 C ATOM 227 CG ARG A 15 -0.568 13.956 -0.720 1.00 0.00 C ATOM 228 CD ARG A 15 0.944 13.999 -0.570 1.00 0.00 C ATOM 229 NE ARG A 15 1.352 14.563 0.714 1.00 0.00 N ATOM 230 CZ ARG A 15 2.559 14.395 1.248 1.00 0.00 C ATOM 231 NH1 ARG A 15 3.479 13.678 0.614 1.00 0.00 N ATOM 232 NH2 ARG A 15 2.847 14.943 2.421 1.00 0.00 N ATOM 0 H ARG A 15 -0.899 11.333 -1.791 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.982 13.187 -1.647 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.144 13.336 -2.723 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.183 14.743 -2.612 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.999 14.881 -0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.971 13.142 -0.118 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.346 12.991 -0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.372 14.592 -1.378 1.00 0.00 H new ATOM 0 HE ARG A 15 0.671 15.119 1.232 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.262 13.253 -0.287 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.403 13.553 1.028 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.143 15.493 2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.772 14.814 2.831 1.00 0.00 H new ATOM 246 N SER A 16 -2.288 12.149 -4.661 1.00 0.00 N ATOM 247 CA SER A 16 -2.729 12.177 -6.051 1.00 0.00 C ATOM 248 C SER A 16 -4.185 11.740 -6.168 1.00 0.00 C ATOM 249 O SER A 16 -4.940 12.273 -6.981 1.00 0.00 O ATOM 250 CB SER A 16 -1.842 11.272 -6.907 1.00 0.00 C ATOM 251 OG SER A 16 -0.573 11.082 -6.303 1.00 0.00 O ATOM 0 H SER A 16 -1.607 11.420 -4.449 1.00 0.00 H new ATOM 0 HA SER A 16 -2.646 13.202 -6.412 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.330 10.307 -7.047 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.715 11.712 -7.896 1.00 0.00 H new ATOM 0 HG SER A 16 -0.025 10.499 -6.869 1.00 0.00 H new ATOM 257 N GLY A 17 -4.574 10.765 -5.352 1.00 0.00 N ATOM 258 CA GLY A 17 -5.939 10.274 -5.380 1.00 0.00 C ATOM 259 C GLY A 17 -6.012 8.761 -5.448 1.00 0.00 C ATOM 260 O GLY A 17 -6.952 8.155 -4.936 1.00 0.00 O ATOM 0 H GLY A 17 -3.968 10.306 -4.672 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.464 10.620 -4.490 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.456 10.698 -6.240 1.00 0.00 H new ATOM 264 N GLN A 18 -5.016 8.150 -6.081 1.00 0.00 N ATOM 265 CA GLN A 18 -4.971 6.698 -6.214 1.00 0.00 C ATOM 266 C GLN A 18 -4.350 6.058 -4.976 1.00 0.00 C ATOM 267 O GLN A 18 -3.676 6.726 -4.192 1.00 0.00 O ATOM 268 CB GLN A 18 -4.177 6.303 -7.460 1.00 0.00 C ATOM 269 CG GLN A 18 -5.030 6.181 -8.712 1.00 0.00 C ATOM 270 CD GLN A 18 -5.344 4.740 -9.067 1.00 0.00 C ATOM 271 OE1 GLN A 18 -4.797 4.193 -10.024 1.00 0.00 O ATOM 272 NE2 GLN A 18 -6.227 4.119 -8.294 1.00 0.00 N ATOM 0 H GLN A 18 -4.229 8.637 -6.510 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.994 6.335 -6.314 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.396 7.044 -7.633 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.678 5.351 -7.276 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.962 6.727 -8.566 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.512 6.652 -9.547 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.655 4.613 -7.511 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.477 3.148 -8.483 1.00 0.00 H new ATOM 281 N CYS A 19 -4.581 4.760 -4.807 1.00 0.00 N ATOM 282 CA CYS A 19 -4.042 4.032 -3.663 1.00 0.00 C ATOM 283 C CYS A 19 -2.913 3.102 -4.091 1.00 0.00 C ATOM 284 O CYS A 19 -3.114 2.194 -4.897 1.00 0.00 O ATOM 285 CB CYS A 19 -5.147 3.232 -2.972 1.00 0.00 C ATOM 286 SG CYS A 19 -6.134 2.194 -4.099 1.00 0.00 S ATOM 0 H CYS A 19 -5.137 4.191 -5.446 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.639 4.760 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.697 2.595 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.813 3.924 -2.456 1.00 0.00 H new ATOM 291 N VAL A 20 -1.724 3.335 -3.544 1.00 0.00 N ATOM 292 CA VAL A 20 -0.561 2.518 -3.867 1.00 0.00 C ATOM 293 C VAL A 20 -0.297 1.483 -2.778 1.00 0.00 C ATOM 294 O VAL A 20 -0.729 1.644 -1.638 1.00 0.00 O ATOM 295 CB VAL A 20 0.699 3.385 -4.060 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.037 4.139 -2.782 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.875 2.529 -4.508 1.00 0.00 C ATOM 0 H VAL A 20 -1.541 4.083 -2.875 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.783 2.005 -4.803 1.00 0.00 H new ATOM 0 HB VAL A 20 0.493 4.117 -4.840 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.929 4.744 -2.942 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.203 4.787 -2.510 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.221 3.427 -1.977 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.755 3.159 -4.639 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.081 1.770 -3.753 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.633 2.044 -5.453 1.00 0.00 H new ATOM 307 N ALA A 21 0.417 0.423 -3.139 1.00 0.00 N ATOM 308 CA ALA A 21 0.742 -0.638 -2.192 1.00 0.00 C ATOM 309 C ALA A 21 2.056 -0.348 -1.475 1.00 0.00 C ATOM 310 O ALA A 21 3.135 -0.502 -2.047 1.00 0.00 O ATOM 311 CB ALA A 21 0.814 -1.979 -2.907 1.00 0.00 C ATOM 0 H ALA A 21 0.782 0.275 -4.080 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.049 -0.680 -1.444 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.057 -2.762 -2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.149 -2.197 -3.369 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.585 -1.940 -3.676 1.00 0.00 H new