USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 51 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 18 GLN : amide:sc= -0.184 K(o=-0.18,f=-2.3!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0156 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 0.247 -10.187 -9.912 1.00 0.00 N ATOM 46 CA PRO A 4 -1.172 -9.891 -9.819 1.00 0.00 C ATOM 47 C PRO A 4 -1.466 -8.979 -8.626 1.00 0.00 C ATOM 48 O PRO A 4 -1.452 -7.755 -8.757 1.00 0.00 O ATOM 49 CB PRO A 4 -1.851 -11.246 -9.711 1.00 0.00 C ATOM 50 CG PRO A 4 -0.768 -12.221 -9.281 1.00 0.00 C ATOM 51 CD PRO A 4 0.577 -11.541 -9.475 1.00 0.00 C ATOM 0 HA PRO A 4 -1.544 -9.342 -10.684 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.663 -11.219 -8.985 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.287 -11.542 -10.665 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.904 -12.507 -8.238 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.822 -13.136 -9.872 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.152 -11.529 -8.549 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.180 -12.061 -10.219 1.00 0.00 H new ATOM 59 N PHE A 5 -1.725 -9.609 -7.491 1.00 0.00 N ATOM 60 CA PHE A 5 -2.021 -8.870 -6.275 1.00 0.00 C ATOM 61 C PHE A 5 -2.866 -7.630 -6.579 1.00 0.00 C ATOM 62 O PHE A 5 -2.344 -6.519 -6.644 1.00 0.00 O ATOM 63 CB PHE A 5 -0.681 -8.426 -5.684 1.00 0.00 C ATOM 64 CG PHE A 5 -0.133 -9.366 -4.608 1.00 0.00 C ATOM 65 CD1 PHE A 5 0.563 -10.477 -4.967 1.00 0.00 C ATOM 66 CD2 PHE A 5 -0.344 -9.090 -3.293 1.00 0.00 C ATOM 67 CE1 PHE A 5 1.071 -11.350 -3.968 1.00 0.00 C ATOM 68 CE2 PHE A 5 0.164 -9.962 -2.295 1.00 0.00 C ATOM 69 CZ PHE A 5 0.861 -11.073 -2.653 1.00 0.00 C ATOM 0 H PHE A 5 -1.736 -10.624 -7.387 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.582 -9.499 -5.584 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.050 -8.346 -6.488 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.796 -7.430 -5.257 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.730 -10.696 -6.011 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.898 -8.208 -3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.624 -12.233 -4.253 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.003 -9.743 -1.251 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.248 -11.736 -1.893 1.00 0.00 H new ATOM 257 N GLN A 18 0.105 -1.134 -1.938 1.00 0.00 N ATOM 258 CA GLN A 18 0.482 0.134 -1.337 1.00 0.00 C ATOM 259 C GLN A 18 1.974 0.136 -0.994 1.00 0.00 C ATOM 260 O GLN A 18 2.348 0.334 0.160 1.00 0.00 O ATOM 261 CB GLN A 18 -0.365 0.428 -0.099 1.00 0.00 C ATOM 262 CG GLN A 18 -0.149 1.863 0.386 1.00 0.00 C ATOM 263 CD GLN A 18 -0.359 1.969 1.898 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.401 0.984 2.615 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.491 3.217 2.339 1.00 0.00 N ATOM 0 HA GLN A 18 0.294 0.927 -2.061 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.419 0.273 -0.330 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.107 -0.271 0.697 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.860 2.188 0.132 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.839 2.532 -0.128 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.446 3.997 1.683 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.638 3.394 3.333 1.00 0.00 H new ATOM 274 N HIS A 19 2.784 -0.087 -2.019 1.00 0.00 N ATOM 275 CA HIS A 19 4.226 -0.114 -1.840 1.00 0.00 C ATOM 276 C HIS A 19 4.609 -1.279 -0.927 1.00 0.00 C ATOM 277 O HIS A 19 5.070 -2.317 -1.398 1.00 0.00 O ATOM 278 CB HIS A 19 4.735 1.235 -1.326 1.00 0.00 C ATOM 279 CG HIS A 19 5.942 1.758 -2.066 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.127 2.086 -1.431 1.00 0.00 N ATOM 281 CD2 HIS A 19 6.135 2.007 -3.393 1.00 0.00 C ATOM 282 CE1 HIS A 19 7.987 2.513 -2.344 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.370 2.463 -3.559 1.00 0.00 N ATOM 0 H HIS A 19 2.469 -0.250 -2.975 1.00 0.00 H new ATOM 0 HA HIS A 19 4.712 -0.278 -2.802 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.931 1.967 -1.400 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.983 1.139 -0.269 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.406 1.858 -4.176 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.999 2.843 -2.159 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.789 2.732 -4.449 1.00 0.00 H new ATOM 291 N GLY A 20 4.402 -1.069 0.365 1.00 0.00 N ATOM 292 CA GLY A 20 4.720 -2.089 1.349 1.00 0.00 C ATOM 293 C GLY A 20 6.193 -2.494 1.265 1.00 0.00 C ATOM 294 O GLY A 20 6.511 -3.678 1.157 1.00 0.00 O ATOM 0 H GLY A 20 4.018 -0.207 0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.499 -1.716 2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.089 -2.963 1.188 1.00 0.00 H new ATOM 298 N ARG A 21 7.054 -1.488 1.316 1.00 0.00 N ATOM 299 CA ARG A 21 8.486 -1.724 1.246 1.00 0.00 C ATOM 300 C ARG A 21 8.844 -2.424 -0.066 1.00 0.00 C ATOM 301 O ARG A 21 7.964 -2.892 -0.786 1.00 0.00 O ATOM 302 CB ARG A 21 8.961 -2.582 2.421 1.00 0.00 C ATOM 303 CG ARG A 21 10.251 -2.022 3.022 1.00 0.00 C ATOM 304 CD ARG A 21 9.987 -0.709 3.762 1.00 0.00 C ATOM 305 NE ARG A 21 10.817 -0.642 4.985 1.00 0.00 N ATOM 306 CZ ARG A 21 12.155 -0.462 4.983 1.00 0.00 C ATOM 307 NH1 ARG A 21 12.827 -0.330 3.819 1.00 0.00 N ATOM 308 NH2 ARG A 21 12.797 -0.417 6.136 1.00 0.00 N ATOM 0 H ARG A 21 6.787 -0.508 1.405 1.00 0.00 H new ATOM 0 HA ARG A 21 8.985 -0.756 1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.185 -2.619 3.186 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.126 -3.606 2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.682 -2.750 3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.983 -1.857 2.231 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.213 0.136 3.112 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.932 -0.636 4.024 1.00 0.00 H new ATOM 0 HE ARG A 21 10.349 -0.738 5.886 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.324 -0.366 2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.838 -0.194 3.826 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.282 -0.518 7.011 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.808 -0.282 6.152 1.00 0.00 H new ATOM 321 N ALA A 22 10.141 -2.473 -0.338 1.00 0.00 N ATOM 322 CA ALA A 22 10.627 -3.108 -1.551 1.00 0.00 C ATOM 323 C ALA A 22 11.136 -4.512 -1.218 1.00 0.00 C ATOM 324 O ALA A 22 12.326 -4.794 -1.357 1.00 0.00 O ATOM 325 CB ALA A 22 11.708 -2.232 -2.188 1.00 0.00 C ATOM 0 H ALA A 22 10.869 -2.083 0.261 1.00 0.00 H new ATOM 0 HA ALA A 22 9.822 -3.213 -2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.073 -2.708 -3.098 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.288 -1.256 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.534 -2.107 -1.488 1.00 0.00 H new