USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 89 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 351 SER OG : rot -19:sc= 0.122 USER MOD Single : A 356 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 346 10.354 1.190 -1.222 1.00 0.00 N ATOM 107 CA VAL A 346 11.585 1.351 -2.053 1.00 0.00 C ATOM 108 C VAL A 346 12.347 2.564 -1.557 1.00 0.00 C ATOM 109 O VAL A 346 13.410 2.902 -2.038 1.00 0.00 O ATOM 110 CB VAL A 346 11.179 1.515 -3.530 1.00 0.00 C ATOM 111 CG1 VAL A 346 12.291 2.212 -4.316 1.00 0.00 C ATOM 112 CG2 VAL A 346 10.914 0.137 -4.145 1.00 0.00 C ATOM 0 HA VAL A 346 12.227 0.474 -1.970 1.00 0.00 H new ATOM 0 HB VAL A 346 10.276 2.123 -3.578 1.00 0.00 H new ATOM 0 HG11 VAL A 346 11.988 2.320 -5.357 1.00 0.00 H new ATOM 0 HG12 VAL A 346 12.476 3.197 -3.888 1.00 0.00 H new ATOM 0 HG13 VAL A 346 13.202 1.616 -4.263 1.00 0.00 H new ATOM 0 HG21 VAL A 346 10.627 0.254 -5.190 1.00 0.00 H new ATOM 0 HG22 VAL A 346 11.818 -0.469 -4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 346 10.109 -0.356 -3.600 1.00 0.00 H new ATOM 122 N ASP A 347 11.807 3.207 -0.591 1.00 0.00 N ATOM 123 CA ASP A 347 12.465 4.409 -0.019 1.00 0.00 C ATOM 124 C ASP A 347 13.282 3.992 1.179 1.00 0.00 C ATOM 125 O ASP A 347 13.708 4.789 1.990 1.00 0.00 O ATOM 126 CB ASP A 347 11.375 5.383 0.394 1.00 0.00 C ATOM 127 CG ASP A 347 11.860 6.830 0.253 1.00 0.00 C ATOM 128 OD1 ASP A 347 12.212 7.210 -0.851 1.00 0.00 O ATOM 129 OD2 ASP A 347 11.872 7.530 1.252 1.00 0.00 O ATOM 0 H ASP A 347 10.919 2.956 -0.156 1.00 0.00 H new ATOM 0 HA ASP A 347 13.125 4.883 -0.745 1.00 0.00 H new ATOM 0 HB2 ASP A 347 10.490 5.229 -0.223 1.00 0.00 H new ATOM 0 HB3 ASP A 347 11.081 5.192 1.426 1.00 0.00 H new ATOM 134 N ALA A 348 13.528 2.746 1.241 1.00 0.00 N ATOM 135 CA ALA A 348 14.360 2.170 2.313 1.00 0.00 C ATOM 136 C ALA A 348 15.391 1.328 1.593 1.00 0.00 C ATOM 137 O ALA A 348 16.371 0.883 2.146 1.00 0.00 O ATOM 138 CB ALA A 348 13.481 1.322 3.214 1.00 0.00 C ATOM 0 H ALA A 348 13.177 2.063 0.569 1.00 0.00 H new ATOM 0 HA ALA A 348 14.838 2.920 2.943 1.00 0.00 H new ATOM 0 HB1 ALA A 348 14.086 0.890 4.011 1.00 0.00 H new ATOM 0 HB2 ALA A 348 12.698 1.944 3.649 1.00 0.00 H new ATOM 0 HB3 ALA A 348 13.026 0.522 2.630 1.00 0.00 H new ATOM 144 N ALA A 349 15.149 1.153 0.321 1.00 0.00 N ATOM 145 CA ALA A 349 16.061 0.386 -0.554 1.00 0.00 C ATOM 146 C ALA A 349 17.275 1.259 -0.853 1.00 0.00 C ATOM 147 O ALA A 349 18.355 0.786 -1.143 1.00 0.00 O ATOM 148 CB ALA A 349 15.320 0.091 -1.853 1.00 0.00 C ATOM 0 H ALA A 349 14.328 1.526 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 349 16.379 -0.543 -0.081 1.00 0.00 H new ATOM 0 HB1 ALA A 349 15.969 -0.475 -2.521 1.00 0.00 H new ATOM 0 HB2 ALA A 349 14.424 -0.491 -1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 349 15.036 1.029 -2.331 1.00 0.00 H new ATOM 154 N LEU A 350 17.084 2.542 -0.779 1.00 0.00 N ATOM 155 CA LEU A 350 18.184 3.493 -1.045 1.00 0.00 C ATOM 156 C LEU A 350 19.088 3.540 0.181 1.00 0.00 C ATOM 157 O LEU A 350 20.176 4.081 0.153 1.00 0.00 O ATOM 158 CB LEU A 350 17.549 4.854 -1.366 1.00 0.00 C ATOM 159 CG LEU A 350 17.253 5.660 -0.105 1.00 0.00 C ATOM 160 CD1 LEU A 350 16.773 7.047 -0.515 1.00 0.00 C ATOM 161 CD2 LEU A 350 16.159 4.957 0.685 1.00 0.00 C ATOM 0 H LEU A 350 16.193 2.977 -0.540 1.00 0.00 H new ATOM 0 HA LEU A 350 18.801 3.194 -1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 350 18.219 5.423 -2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 350 16.625 4.700 -1.923 1.00 0.00 H new ATOM 0 HG LEU A 350 18.149 5.746 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 350 16.557 7.636 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 350 17.549 7.543 -1.098 1.00 0.00 H new ATOM 0 HD13 LEU A 350 15.869 6.956 -1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 350 15.940 5.526 1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 350 15.259 4.885 0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 350 16.493 3.956 0.958 1.00 0.00 H new ATOM 173 N SER A 351 18.628 2.963 1.256 1.00 0.00 N ATOM 174 CA SER A 351 19.430 2.938 2.522 1.00 0.00 C ATOM 175 C SER A 351 19.820 1.508 2.780 1.00 0.00 C ATOM 176 O SER A 351 20.327 1.149 3.814 1.00 0.00 O ATOM 177 CB SER A 351 18.584 3.462 3.681 1.00 0.00 C ATOM 178 OG SER A 351 19.303 3.305 4.897 1.00 0.00 O ATOM 0 H SER A 351 17.721 2.501 1.317 1.00 0.00 H new ATOM 0 HA SER A 351 20.315 3.568 2.431 1.00 0.00 H new ATOM 0 HB2 SER A 351 18.340 4.513 3.522 1.00 0.00 H new ATOM 0 HB3 SER A 351 17.640 2.920 3.731 1.00 0.00 H new ATOM 0 HG SER A 351 20.016 2.644 4.772 1.00 0.00 H new ATOM 184 N ASP A 352 19.556 0.717 1.807 1.00 0.00 N ATOM 185 CA ASP A 352 19.838 -0.736 1.833 1.00 0.00 C ATOM 186 C ASP A 352 21.001 -0.987 0.925 1.00 0.00 C ATOM 187 O ASP A 352 21.353 -2.093 0.567 1.00 0.00 O ATOM 188 CB ASP A 352 18.604 -1.342 1.245 1.00 0.00 C ATOM 189 CG ASP A 352 18.573 -2.855 1.471 1.00 0.00 C ATOM 190 OD1 ASP A 352 19.445 -3.347 2.169 1.00 0.00 O ATOM 191 OD2 ASP A 352 17.679 -3.495 0.944 1.00 0.00 O ATOM 0 H ASP A 352 19.129 1.032 0.936 1.00 0.00 H new ATOM 0 HA ASP A 352 20.070 -1.133 2.821 1.00 0.00 H new ATOM 0 HB2 ASP A 352 17.722 -0.886 1.694 1.00 0.00 H new ATOM 0 HB3 ASP A 352 18.564 -1.130 0.177 1.00 0.00 H new ATOM 196 N LEU A 353 21.532 0.084 0.535 1.00 0.00 N ATOM 197 CA LEU A 353 22.636 0.155 -0.382 1.00 0.00 C ATOM 198 C LEU A 353 23.847 0.527 0.438 1.00 0.00 C ATOM 199 O LEU A 353 24.878 -0.107 0.448 1.00 0.00 O ATOM 200 CB LEU A 353 22.232 1.324 -1.260 1.00 0.00 C ATOM 201 CG LEU A 353 23.456 2.071 -1.835 1.00 0.00 C ATOM 202 CD1 LEU A 353 23.365 2.128 -3.336 1.00 0.00 C ATOM 203 CD2 LEU A 353 23.535 3.499 -1.291 1.00 0.00 C ATOM 0 H LEU A 353 21.212 1.001 0.847 1.00 0.00 H new ATOM 0 HA LEU A 353 22.854 -0.752 -0.947 1.00 0.00 H new ATOM 0 HB2 LEU A 353 21.611 0.963 -2.080 1.00 0.00 H new ATOM 0 HB3 LEU A 353 21.624 2.018 -0.681 1.00 0.00 H new ATOM 0 HG LEU A 353 24.351 1.526 -1.534 1.00 0.00 H new ATOM 0 HD11 LEU A 353 24.232 2.656 -3.733 1.00 0.00 H new ATOM 0 HD12 LEU A 353 23.342 1.115 -3.738 1.00 0.00 H new ATOM 0 HD13 LEU A 353 22.455 2.654 -3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 353 24.406 4.001 -1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 353 22.633 4.044 -1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 353 23.623 3.470 -0.205 1.00 0.00 H new ATOM 215 N GLU A 354 23.696 1.614 1.092 1.00 0.00 N ATOM 216 CA GLU A 354 24.765 2.161 1.917 1.00 0.00 C ATOM 217 C GLU A 354 25.295 1.068 2.816 1.00 0.00 C ATOM 218 O GLU A 354 26.446 1.020 3.193 1.00 0.00 O ATOM 219 CB GLU A 354 24.145 3.251 2.761 1.00 0.00 C ATOM 220 CG GLU A 354 23.110 2.612 3.682 1.00 0.00 C ATOM 221 CD GLU A 354 22.175 3.683 4.251 1.00 0.00 C ATOM 222 OE1 GLU A 354 21.988 4.693 3.593 1.00 0.00 O ATOM 223 OE2 GLU A 354 21.662 3.475 5.338 1.00 0.00 O ATOM 0 H GLU A 354 22.840 2.168 1.088 1.00 0.00 H new ATOM 0 HA GLU A 354 25.583 2.551 1.311 1.00 0.00 H new ATOM 0 HB2 GLU A 354 24.911 3.761 3.346 1.00 0.00 H new ATOM 0 HB3 GLU A 354 23.676 4.003 2.126 1.00 0.00 H new ATOM 0 HG2 GLU A 354 22.532 1.870 3.132 1.00 0.00 H new ATOM 0 HG3 GLU A 354 23.611 2.087 4.495 1.00 0.00 H new ATOM 230 N ILE A 355 24.401 0.217 3.166 1.00 0.00 N ATOM 231 CA ILE A 355 24.720 -0.917 4.072 1.00 0.00 C ATOM 232 C ILE A 355 25.531 -1.951 3.358 1.00 0.00 C ATOM 233 O ILE A 355 26.061 -2.865 3.958 1.00 0.00 O ATOM 234 CB ILE A 355 23.428 -1.633 4.497 1.00 0.00 C ATOM 235 CG1 ILE A 355 22.292 -0.648 4.575 1.00 0.00 C ATOM 236 CG2 ILE A 355 23.650 -2.299 5.825 1.00 0.00 C ATOM 237 CD1 ILE A 355 21.054 -1.320 5.199 1.00 0.00 C ATOM 0 H ILE A 355 23.429 0.251 2.858 1.00 0.00 H new ATOM 0 HA ILE A 355 25.259 -0.503 4.924 1.00 0.00 H new ATOM 0 HB ILE A 355 23.166 -2.391 3.759 1.00 0.00 H new ATOM 0 HG12 ILE A 355 22.588 0.214 5.172 1.00 0.00 H new ATOM 0 HG13 ILE A 355 22.052 -0.278 3.578 1.00 0.00 H new ATOM 0 HG21 ILE A 355 22.737 -2.809 6.133 1.00 0.00 H new ATOM 0 HG22 ILE A 355 24.459 -3.024 5.738 1.00 0.00 H new ATOM 0 HG23 ILE A 355 23.915 -1.548 6.569 1.00 0.00 H new ATOM 0 HD11 ILE A 355 20.237 -0.600 5.252 1.00 0.00 H new ATOM 0 HD12 ILE A 355 20.752 -2.168 4.584 1.00 0.00 H new ATOM 0 HD13 ILE A 355 21.296 -1.668 6.203 1.00 0.00 H new ATOM 249 N THR A 356 25.517 -1.882 2.078 1.00 0.00 N ATOM 250 CA THR A 356 26.168 -2.949 1.276 1.00 0.00 C ATOM 251 C THR A 356 27.140 -2.419 0.228 1.00 0.00 C ATOM 252 O THR A 356 27.931 -3.154 -0.328 1.00 0.00 O ATOM 253 CB THR A 356 25.039 -3.698 0.610 1.00 0.00 C ATOM 254 OG1 THR A 356 25.551 -4.585 -0.375 1.00 0.00 O ATOM 255 CG2 THR A 356 24.100 -2.676 -0.028 1.00 0.00 C ATOM 0 H THR A 356 25.083 -1.133 1.538 1.00 0.00 H new ATOM 0 HA THR A 356 26.774 -3.579 1.927 1.00 0.00 H new ATOM 0 HB THR A 356 24.497 -4.292 1.346 1.00 0.00 H new ATOM 0 HG1 THR A 356 24.810 -5.066 -0.799 1.00 0.00 H new ATOM 0 HG21 THR A 356 23.275 -3.195 -0.516 1.00 0.00 H new ATOM 0 HG22 THR A 356 23.707 -2.013 0.742 1.00 0.00 H new ATOM 0 HG23 THR A 356 24.648 -2.090 -0.766 1.00 0.00 H new ATOM 263 N LEU A 357 27.104 -1.164 -0.027 1.00 0.00 N ATOM 264 CA LEU A 357 28.030 -0.558 -1.014 1.00 0.00 C ATOM 265 C LEU A 357 29.193 -0.022 -0.203 1.00 0.00 C ATOM 266 O LEU A 357 29.986 0.796 -0.620 1.00 0.00 O ATOM 267 CB LEU A 357 27.275 0.563 -1.712 1.00 0.00 C ATOM 268 CG LEU A 357 27.726 0.720 -3.162 1.00 0.00 C ATOM 269 CD1 LEU A 357 29.227 1.007 -3.214 1.00 0.00 C ATOM 270 CD2 LEU A 357 27.392 -0.544 -3.989 1.00 0.00 C ATOM 0 H LEU A 357 26.459 -0.507 0.412 1.00 0.00 H new ATOM 0 HA LEU A 357 28.391 -1.254 -1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 357 26.205 0.356 -1.683 1.00 0.00 H new ATOM 0 HB3 LEU A 357 27.434 1.499 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 357 27.186 1.560 -3.599 1.00 0.00 H new ATOM 0 HD11 LEU A 357 29.541 1.118 -4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 357 29.441 1.927 -2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 357 29.771 0.181 -2.757 1.00 0.00 H new ATOM 0 HD21 LEU A 357 27.724 -0.404 -5.018 1.00 0.00 H new ATOM 0 HD22 LEU A 357 27.901 -1.406 -3.557 1.00 0.00 H new ATOM 0 HD23 LEU A 357 26.315 -0.714 -3.975 1.00 0.00 H new