USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 109 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 HIS : no HD1:sc= -0.108 X(o=-0.11,f=-0.14) USER MOD Single : A 17 HIS : no HD1:sc= -1.53 K(o=-1.5,f=-2.9!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -2.93! C(o=-2.9!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.600 12.115 -2.600 1.00 0.00 N ATOM 120 CA GLY A 8 54.175 12.390 -1.270 1.00 0.00 C ATOM 121 C GLY A 8 52.746 11.964 -1.024 1.00 0.00 C ATOM 122 O GLY A 8 51.824 12.779 -1.037 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.831 11.876 -0.568 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.272 13.458 -1.073 1.00 0.00 H new ATOM 126 N ALA A 9 52.574 10.666 -0.804 1.00 0.00 N ATOM 127 CA ALA A 9 51.258 10.100 -0.555 1.00 0.00 C ATOM 128 C ALA A 9 50.294 10.469 -1.678 1.00 0.00 C ATOM 129 O ALA A 9 49.209 10.994 -1.427 1.00 0.00 O ATOM 130 CB ALA A 9 50.722 10.598 0.778 1.00 0.00 C ATOM 0 H ALA A 9 53.334 9.985 -0.793 1.00 0.00 H new ATOM 0 HA ALA A 9 51.348 9.014 -0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.736 10.169 0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.399 10.297 1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.646 11.685 0.757 1.00 0.00 H new ATOM 136 N ILE A 10 50.701 10.183 -2.916 1.00 0.00 N ATOM 137 CA ILE A 10 49.883 10.476 -4.100 1.00 0.00 C ATOM 138 C ILE A 10 49.843 11.993 -4.360 1.00 0.00 C ATOM 139 O ILE A 10 49.819 12.430 -5.510 1.00 0.00 O ATOM 140 CB ILE A 10 48.425 9.863 -3.962 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.233 8.733 -5.002 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.323 10.921 -4.167 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.910 7.973 -4.763 1.00 0.00 C ATOM 0 H ILE A 10 51.598 9.746 -3.128 1.00 0.00 H new ATOM 0 HA ILE A 10 50.345 9.999 -4.964 1.00 0.00 H new ATOM 0 HB ILE A 10 48.335 9.474 -2.948 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.236 9.156 -6.007 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.070 8.037 -4.946 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.345 10.452 -4.063 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.430 11.707 -3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.414 11.353 -5.164 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.803 7.185 -5.509 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.919 7.531 -3.767 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.073 8.666 -4.844 1.00 0.00 H new ATOM 155 N HIS A 11 49.837 12.780 -3.290 1.00 0.00 N ATOM 156 CA HIS A 11 49.799 14.233 -3.411 1.00 0.00 C ATOM 157 C HIS A 11 49.972 14.865 -2.037 1.00 0.00 C ATOM 158 O HIS A 11 50.302 16.045 -1.916 1.00 0.00 O ATOM 159 CB HIS A 11 48.464 14.676 -4.015 1.00 0.00 C ATOM 160 CG HIS A 11 48.443 16.174 -4.144 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.414 16.870 -4.847 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.574 17.124 -3.664 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.110 18.178 -4.772 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.998 18.388 -4.063 1.00 0.00 N ATOM 0 H HIS A 11 49.858 12.437 -2.330 1.00 0.00 H new ATOM 0 HA HIS A 11 50.609 14.556 -4.065 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.324 14.214 -4.993 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.639 14.343 -3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.696 16.921 -3.068 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.694 18.963 -5.229 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.554 19.283 -3.858 1.00 0.00 H new ATOM 172 N GLY A 12 49.738 14.061 -1.003 1.00 0.00 N ATOM 173 CA GLY A 12 49.855 14.514 0.375 1.00 0.00 C ATOM 174 C GLY A 12 48.853 13.810 1.264 1.00 0.00 C ATOM 175 O GLY A 12 48.436 14.342 2.294 1.00 0.00 O ATOM 0 H GLY A 12 49.464 13.083 -1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.865 14.326 0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.695 15.591 0.422 1.00 0.00 H new ATOM 179 N GLY A 13 48.454 12.608 0.855 1.00 0.00 N ATOM 180 CA GLY A 13 47.487 11.843 1.616 1.00 0.00 C ATOM 181 C GLY A 13 46.241 12.657 1.894 1.00 0.00 C ATOM 182 O GLY A 13 45.953 12.997 3.040 1.00 0.00 O ATOM 0 H GLY A 13 48.786 12.151 0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.220 10.940 1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.933 11.523 2.558 1.00 0.00 H new ATOM 186 N ARG A 14 45.503 12.981 0.834 1.00 0.00 N ATOM 187 CA ARG A 14 44.286 13.777 0.980 1.00 0.00 C ATOM 188 C ARG A 14 43.409 13.644 -0.271 1.00 0.00 C ATOM 189 O ARG A 14 42.182 13.699 -0.187 1.00 0.00 O ATOM 190 CB ARG A 14 44.672 15.257 1.226 1.00 0.00 C ATOM 191 CG ARG A 14 43.707 15.925 2.221 1.00 0.00 C ATOM 192 CD ARG A 14 42.274 15.882 1.683 1.00 0.00 C ATOM 193 NE ARG A 14 42.271 16.222 0.231 1.00 0.00 N ATOM 194 CZ ARG A 14 42.428 17.461 -0.151 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.397 17.775 -0.967 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.616 18.386 0.285 1.00 0.00 N ATOM 0 H ARG A 14 45.722 12.709 -0.124 1.00 0.00 H new ATOM 0 HA ARG A 14 43.712 13.412 1.832 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.690 15.311 1.611 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.659 15.801 0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.757 15.416 3.184 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.008 16.959 2.391 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.848 14.890 1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.648 16.585 2.232 1.00 0.00 H new ATOM 0 HE ARG A 14 42.146 15.486 -0.464 1.00 0.00 H new ATOM 0 HH11 ARG A 14 44.032 17.053 -1.307 1.00 0.00 H new ATOM 0 HH12 ARG A 14 43.519 18.743 -1.265 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.859 18.141 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.738 19.354 -0.013 1.00 0.00 H new ATOM 210 N PHE A 15 44.045 13.465 -1.429 1.00 0.00 N ATOM 211 CA PHE A 15 43.308 13.327 -2.688 1.00 0.00 C ATOM 212 C PHE A 15 42.084 12.425 -2.511 1.00 0.00 C ATOM 213 O PHE A 15 41.138 12.484 -3.297 1.00 0.00 O ATOM 214 CB PHE A 15 44.222 12.743 -3.769 1.00 0.00 C ATOM 215 CG PHE A 15 43.573 12.899 -5.126 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.830 14.049 -5.903 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.711 11.895 -5.616 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.224 14.195 -7.169 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.104 12.041 -6.883 1.00 0.00 C ATOM 220 CZ PHE A 15 42.361 13.191 -7.660 1.00 0.00 C ATOM 0 H PHE A 15 45.059 13.412 -1.523 1.00 0.00 H new ATOM 0 HA PHE A 15 42.969 14.317 -2.992 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.186 13.251 -3.756 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.414 11.689 -3.566 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.490 14.817 -5.529 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.515 11.015 -5.022 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.420 15.075 -7.763 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.443 11.273 -7.257 1.00 0.00 H new ATOM 0 HZ PHE A 15 41.898 13.303 -8.629 1.00 0.00 H new ATOM 230 N ILE A 16 42.113 11.598 -1.463 1.00 0.00 N ATOM 231 CA ILE A 16 41.007 10.681 -1.157 1.00 0.00 C ATOM 232 C ILE A 16 40.505 10.939 0.263 1.00 0.00 C ATOM 233 O ILE A 16 39.475 11.586 0.452 1.00 0.00 O ATOM 234 CB ILE A 16 41.464 9.212 -1.284 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.201 9.035 -2.619 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.246 8.282 -1.238 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.583 7.565 -2.824 1.00 0.00 C ATOM 0 H ILE A 16 42.893 11.543 -0.808 1.00 0.00 H new ATOM 0 HA ILE A 16 40.202 10.858 -1.870 1.00 0.00 H new ATOM 0 HB ILE A 16 42.130 8.961 -0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.567 9.371 -3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.097 9.656 -2.633 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.575 7.247 -1.328 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.722 8.415 -0.291 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.574 8.522 -2.062 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.105 7.454 -3.774 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.235 7.242 -2.012 1.00 0.00 H new ATOM 0 HD13 ILE A 16 41.681 6.952 -2.831 1.00 0.00 H new ATOM 249 N HIS A 17 41.239 10.448 1.259 1.00 0.00 N ATOM 250 CA HIS A 17 40.848 10.654 2.653 1.00 0.00 C ATOM 251 C HIS A 17 41.959 10.191 3.593 1.00 0.00 C ATOM 252 O HIS A 17 41.712 9.472 4.561 1.00 0.00 O ATOM 253 CB HIS A 17 39.556 9.894 2.958 1.00 0.00 C ATOM 254 CG HIS A 17 39.119 10.195 4.366 1.00 0.00 C ATOM 255 ND1 HIS A 17 39.729 11.172 5.134 1.00 0.00 N ATOM 256 CD2 HIS A 17 38.133 9.656 5.154 1.00 0.00 C ATOM 257 CE1 HIS A 17 39.110 11.194 6.329 1.00 0.00 C ATOM 258 NE2 HIS A 17 38.129 10.290 6.394 1.00 0.00 N ATOM 0 H HIS A 17 42.097 9.911 1.131 1.00 0.00 H new ATOM 0 HA HIS A 17 40.678 11.719 2.810 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.776 10.184 2.254 1.00 0.00 H new ATOM 0 HB3 HIS A 17 39.714 8.822 2.836 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.463 8.862 4.858 1.00 0.00 H new ATOM 0 HE1 HIS A 17 39.374 11.861 7.136 1.00 0.00 H new ATOM 0 HE2 HIS A 17 37.510 10.104 7.183 1.00 0.00 H new ATOM 266 N GLY A 18 43.188 10.602 3.282 1.00 0.00 N ATOM 267 CA GLY A 18 44.363 10.233 4.066 1.00 0.00 C ATOM 268 C GLY A 18 45.307 9.416 3.214 1.00 0.00 C ATOM 269 O GLY A 18 46.523 9.608 3.241 1.00 0.00 O ATOM 0 H GLY A 18 43.395 11.199 2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 18 44.867 11.129 4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 18 44.062 9.661 4.943 1.00 0.00 H new ATOM 273 N MET A 19 44.694 8.538 2.425 1.00 0.00 N ATOM 274 CA MET A 19 45.378 7.659 1.471 1.00 0.00 C ATOM 275 C MET A 19 44.614 6.350 1.350 1.00 0.00 C ATOM 276 O MET A 19 44.823 5.404 2.107 1.00 0.00 O ATOM 277 CB MET A 19 46.889 7.467 1.784 1.00 0.00 C ATOM 278 CG MET A 19 47.456 6.254 1.036 1.00 0.00 C ATOM 279 SD MET A 19 49.266 6.287 1.123 1.00 0.00 S ATOM 280 CE MET A 19 49.442 5.388 2.684 1.00 0.00 C ATOM 0 H MET A 19 43.682 8.412 2.429 1.00 0.00 H new ATOM 0 HA MET A 19 45.374 8.145 0.496 1.00 0.00 H new ATOM 0 HB2 MET A 19 47.440 8.364 1.500 1.00 0.00 H new ATOM 0 HB3 MET A 19 47.028 7.334 2.857 1.00 0.00 H new ATOM 0 HG2 MET A 19 47.076 5.332 1.475 1.00 0.00 H new ATOM 0 HG3 MET A 19 47.130 6.269 -0.004 1.00 0.00 H new ATOM 0 HE1 MET A 19 50.499 5.293 2.932 1.00 0.00 H new ATOM 0 HE2 MET A 19 48.931 5.933 3.477 1.00 0.00 H new ATOM 0 HE3 MET A 19 49.002 4.396 2.584 1.00 0.00 H new ATOM 290 N ILE A 20 43.659 6.344 0.408 1.00 0.00 N ATOM 291 CA ILE A 20 42.790 5.193 0.224 1.00 0.00 C ATOM 292 C ILE A 20 42.069 5.016 1.544 1.00 0.00 C ATOM 293 O ILE A 20 41.629 3.929 1.913 1.00 0.00 O ATOM 294 CB ILE A 20 43.583 3.911 -0.138 1.00 0.00 C ATOM 295 CG1 ILE A 20 44.654 4.255 -1.184 1.00 0.00 C ATOM 296 CG2 ILE A 20 42.632 2.849 -0.721 1.00 0.00 C ATOM 297 CD1 ILE A 20 45.425 2.992 -1.580 1.00 0.00 C ATOM 0 H ILE A 20 43.477 7.120 -0.228 1.00 0.00 H new ATOM 0 HA ILE A 20 42.103 5.358 -0.606 1.00 0.00 H new ATOM 0 HB ILE A 20 44.054 3.517 0.763 1.00 0.00 H new ATOM 0 HG12 ILE A 20 44.186 4.696 -2.064 1.00 0.00 H new ATOM 0 HG13 ILE A 20 45.341 4.999 -0.782 1.00 0.00 H new ATOM 0 HG21 ILE A 20 43.198 1.952 -0.972 1.00 0.00 H new ATOM 0 HG22 ILE A 20 41.868 2.601 0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 20 42.156 3.241 -1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 20 46.182 3.246 -2.322 1.00 0.00 H new ATOM 0 HD12 ILE A 20 45.908 2.569 -0.699 1.00 0.00 H new ATOM 0 HD13 ILE A 20 44.735 2.261 -2.001 1.00 0.00 H new ATOM 309 N GLN A 21 42.042 6.134 2.274 1.00 0.00 N ATOM 310 CA GLN A 21 41.469 6.196 3.616 1.00 0.00 C ATOM 311 C GLN A 21 42.598 5.841 4.555 1.00 0.00 C ATOM 312 O GLN A 21 42.413 5.200 5.589 1.00 0.00 O ATOM 313 CB GLN A 21 40.277 5.226 3.787 1.00 0.00 C ATOM 314 CG GLN A 21 39.374 5.697 4.935 1.00 0.00 C ATOM 315 CD GLN A 21 38.168 4.763 5.053 1.00 0.00 C ATOM 316 OE1 GLN A 21 37.152 4.984 4.424 1.00 0.00 O ATOM 317 NE2 GLN A 21 38.238 3.722 5.837 1.00 0.00 N ATOM 0 H GLN A 21 42.419 7.024 1.947 1.00 0.00 H new ATOM 0 HA GLN A 21 41.065 7.187 3.821 1.00 0.00 H new ATOM 0 HB2 GLN A 21 39.704 5.175 2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 21 40.643 4.220 3.991 1.00 0.00 H new ATOM 0 HG2 GLN A 21 39.933 5.706 5.871 1.00 0.00 H new ATOM 0 HG3 GLN A 21 39.040 6.718 4.753 1.00 0.00 H new ATOM 0 HE21 GLN A 21 39.091 3.537 6.365 1.00 0.00 H new ATOM 0 HE22 GLN A 21 37.440 3.093 5.922 1.00 0.00 H new ATOM 326 N ASN A 22 43.791 6.245 4.123 1.00 0.00 N ATOM 327 CA ASN A 22 45.022 5.968 4.837 1.00 0.00 C ATOM 328 C ASN A 22 45.036 4.535 5.306 1.00 0.00 C ATOM 329 O ASN A 22 45.131 4.235 6.497 1.00 0.00 O ATOM 330 CB ASN A 22 45.231 6.967 5.968 1.00 0.00 C ATOM 331 CG ASN A 22 43.937 7.142 6.766 1.00 0.00 C ATOM 332 OD1 ASN A 22 43.058 7.878 6.367 1.00 0.00 O ATOM 333 ND2 ASN A 22 43.784 6.489 7.886 1.00 0.00 N ATOM 0 H ASN A 22 43.925 6.776 3.263 1.00 0.00 H new ATOM 0 HA ASN A 22 45.868 6.093 4.161 1.00 0.00 H new ATOM 0 HB2 ASN A 22 46.028 6.621 6.626 1.00 0.00 H new ATOM 0 HB3 ASN A 22 45.548 7.927 5.561 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.926 6.597 8.426 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.523 5.871 8.221 1.00 0.00 H new