USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 hydrogens (97 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 NoAdj-H: A 1 DAL H2 : A 1 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 2 MLE H : A 2 MLE N : A 1 DAL C :(H bumps) USER MOD NoAdj-H: A 3 MLE H : A 3 MLE N : A 2 MLE C :(H bumps) USER MOD NoAdj-H: A 4 MVA H : A 4 MVA N : A 3 MLE C :(H bumps) USER MOD NoAdj-H: A 5 BMT H : A 5 BMT N : A 4 MVA C :(H bumps) USER MOD NoAdj-H: A 6 ABA HN2 : A 6 ABA N : A 5 BMT C :(H bumps) USER MOD NoAdj-H: A 7 SAR H : A 7 SAR N : A 6 ABA C :(H bumps) USER MOD NoAdj-H: A 8 MLE H : A 8 MLE N : A 7 SAR C :(H bumps) USER MOD NoAdj-H: A 10 MLE H : A 10 MLE N : A 9 VAL C :(H bumps) USER MOD Single : A 5 BMT OG1 : rot 130:sc= 0.0703 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.223 -5.198 -3.187 1.00 0.00 N HETATM 2 CA DAL A 1 -1.858 -5.516 -3.718 1.00 0.00 C HETATM 3 CB DAL A 1 -2.029 -6.277 -5.070 1.00 0.00 C HETATM 4 C DAL A 1 -1.091 -6.365 -2.701 1.00 0.00 C HETATM 5 O DAL A 1 -1.667 -7.192 -2.023 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.590 -7.196 -4.902 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.569 -5.647 -5.776 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.048 -6.520 -5.477 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.287 -4.603 -3.886 1.00 0.00 H new HETATM 0 H DAL A 1 -4.052 -5.482 -3.709 1.00 0.00 H new HETATM 11 N MLE A 2 0.198 -6.139 -2.621 1.00 0.00 N HETATM 12 CN MLE A 2 1.073 -5.899 -3.813 1.00 0.00 C HETATM 13 CA MLE A 2 0.906 -6.188 -1.288 1.00 0.00 C HETATM 14 CB MLE A 2 1.772 -7.457 -1.186 1.00 0.00 C HETATM 15 CG MLE A 2 0.932 -8.702 -1.545 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.882 -9.874 -1.802 1.00 0.00 C HETATM 17 CD2 MLE A 2 0.031 -9.071 -0.355 1.00 0.00 C HETATM 18 C MLE A 2 1.817 -4.980 -1.082 1.00 0.00 C HETATM 19 O MLE A 2 2.930 -5.132 -0.620 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.649 -9.288 0.516 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.633 -8.237 -0.129 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -0.563 -9.950 -0.607 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.550 -9.627 -2.627 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.470 -10.069 -0.905 1.00 0.00 H new HETATM 0 HD11 MLE A 2 1.304 -10.762 -2.057 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.583 -4.942 -3.703 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.811 -6.697 -3.889 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.462 -5.883 -4.716 1.00 0.00 H new HETATM 0 HG MLE A 2 0.324 -8.492 -2.425 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.626 -7.379 -1.858 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.169 -7.556 -0.176 1.00 0.00 H new HETATM 0 HA MLE A 2 0.130 -6.187 -0.522 1.00 0.00 H new HETATM 33 N MLE A 3 1.353 -3.805 -1.419 1.00 0.00 N HETATM 34 CN MLE A 3 0.035 -3.317 -0.896 1.00 0.00 C HETATM 35 CA MLE A 3 2.374 -2.810 -1.902 1.00 0.00 C HETATM 36 CB MLE A 3 1.666 -1.504 -2.430 1.00 0.00 C HETATM 37 CG MLE A 3 1.032 -1.857 -3.811 1.00 0.00 C HETATM 38 CD1 MLE A 3 -0.103 -0.873 -4.123 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.119 -1.823 -4.923 1.00 0.00 C HETATM 40 C MLE A 3 3.329 -2.455 -0.775 1.00 0.00 C HETATM 41 O MLE A 3 3.215 -2.978 0.316 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.556 -0.826 -4.975 1.00 0.00 H new HETATM 0 HD22 MLE A 3 2.899 -2.549 -4.692 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.666 -2.071 -5.883 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.866 -0.939 -3.347 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.294 0.142 -4.156 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.545 -1.121 -5.088 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.202 -2.667 -0.037 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.483 -2.760 -1.677 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.574 -4.169 -0.593 1.00 0.00 H new HETATM 0 HG MLE A 3 0.618 -2.865 -3.774 1.00 0.00 H new HETATM 0 HB3 MLE A 3 0.902 -1.169 -1.729 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.384 -0.690 -2.532 1.00 0.00 H new HETATM 0 HA MLE A 3 2.935 -3.261 -2.721 1.00 0.00 H new HETATM 55 N MVA A 4 4.266 -1.572 -1.027 1.00 0.00 N HETATM 56 CN MVA A 4 5.005 -1.348 -2.322 1.00 0.00 C HETATM 57 CA MVA A 4 4.869 -0.799 0.129 1.00 0.00 C HETATM 58 CB MVA A 4 6.392 -1.042 0.195 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.951 -0.297 1.416 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.658 -2.550 0.362 1.00 0.00 C HETATM 61 C MVA A 4 4.618 0.697 -0.046 1.00 0.00 C HETATM 62 O MVA A 4 5.387 1.368 -0.706 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.192 -2.902 1.282 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.238 -3.090 -0.487 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.733 -2.727 0.409 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.748 0.769 1.316 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.475 -0.673 2.321 1.00 0.00 H new HETATM 0 HG11 MVA A 4 8.027 -0.457 1.479 1.00 0.00 H new HETATM 0 HN3 MVA A 4 4.978 -0.289 -2.578 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.041 -1.668 -2.210 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.531 -1.925 -3.116 1.00 0.00 H new HETATM 0 HB MVA A 4 6.869 -0.685 -0.718 1.00 0.00 H new HETATM 0 HA MVA A 4 4.400 -1.144 1.051 1.00 0.00 H new HETATM 74 N BMT A 5 3.557 1.200 0.544 1.00 0.00 N HETATM 75 CN BMT A 5 2.327 0.404 0.873 1.00 0.00 C HETATM 76 CA BMT A 5 3.550 2.642 0.983 1.00 0.00 C HETATM 77 C BMT A 5 3.061 2.738 2.436 1.00 0.00 C HETATM 78 O BMT A 5 2.968 1.746 3.130 1.00 0.00 O HETATM 79 CB BMT A 5 2.615 3.473 0.042 1.00 0.00 C HETATM 80 OG1 BMT A 5 1.312 3.381 0.603 1.00 0.00 O HETATM 81 CG2 BMT A 5 2.454 2.848 -1.384 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.792 2.975 -2.217 1.00 0.00 C HETATM 83 CD2 BMT A 5 1.274 3.549 -2.105 1.00 0.00 C HETATM 84 CE BMT A 5 1.429 5.073 -2.037 1.00 0.00 C HETATM 85 CZ BMT A 5 0.418 5.878 -1.550 1.00 0.00 C HETATM 86 CH BMT A 5 0.561 7.399 -1.476 1.00 0.00 C HETATM 0 HD23 BMT A 5 1.235 3.228 -3.146 1.00 0.00 H new HETATM 0 HD22 BMT A 5 0.332 3.253 -1.644 1.00 0.00 H new HETATM 0 HD13 BMT A 5 4.054 4.027 -2.326 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.595 2.453 -1.697 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.650 2.532 -3.203 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.508 5.416 -1.209 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.181 0.390 1.953 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.460 0.860 0.396 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.446 -0.617 0.509 1.00 0.00 H new HETATM 0 HH3 BMT A 5 1.406 7.654 -0.836 1.00 0.00 H new HETATM 0 HH2 BMT A 5 0.730 7.798 -2.476 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.351 7.830 -1.063 1.00 0.00 H new HETATM 0 HG2 BMT A 5 2.239 1.783 -1.292 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.926 4.278 0.682 1.00 0.00 H new HETATM 0 HE BMT A 5 2.357 5.531 -2.380 1.00 0.00 H new HETATM 0 HB BMT A 5 3.039 4.473 -0.043 1.00 0.00 H new HETATM 0 HA BMT A 5 4.561 3.045 0.924 1.00 0.00 H new HETATM 104 N ABA A 6 2.760 3.929 2.881 1.00 0.00 N HETATM 105 CA ABA A 6 2.969 4.252 4.327 1.00 0.00 C HETATM 106 C ABA A 6 2.045 5.395 4.754 1.00 0.00 C HETATM 107 O ABA A 6 2.497 6.471 5.093 1.00 0.00 O HETATM 108 CB ABA A 6 4.430 4.663 4.547 1.00 0.00 C HETATM 109 CG ABA A 6 5.343 3.437 4.395 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.232 3.023 3.393 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.066 2.683 5.132 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.380 3.734 4.552 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.550 5.097 5.540 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.714 5.431 3.827 1.00 0.00 H new HETATM 0 HA ABA A 6 2.738 3.371 4.927 1.00 0.00 H new HETATM 0 H ABA A 6 2.075 4.452 2.336 1.00 0.00 H new HETATM 117 N SAR A 7 0.762 5.134 4.726 1.00 0.00 N HETATM 118 CA SAR A 7 -0.023 5.281 3.455 1.00 0.00 C HETATM 119 C SAR A 7 -1.413 5.853 3.752 1.00 0.00 C HETATM 120 O SAR A 7 -1.648 6.392 4.815 1.00 0.00 O HETATM 121 CN SAR A 7 0.209 4.343 5.865 1.00 0.00 C HETATM 0 HN3 SAR A 7 -0.733 4.784 6.191 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.037 3.315 5.545 1.00 0.00 H new HETATM 0 HN1 SAR A 7 0.919 4.352 6.692 1.00 0.00 H new HETATM 0 HA3 SAR A 7 0.508 5.937 2.765 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.118 4.312 2.964 1.00 0.00 H new HETATM 127 N MLE A 8 -2.306 5.719 2.799 1.00 0.00 N HETATM 128 CN MLE A 8 -2.119 6.341 1.442 1.00 0.00 C HETATM 129 CA MLE A 8 -3.278 4.571 2.854 1.00 0.00 C HETATM 130 CB MLE A 8 -4.638 4.972 2.220 1.00 0.00 C HETATM 131 CG MLE A 8 -5.415 6.103 3.025 1.00 0.00 C HETATM 132 CD1 MLE A 8 -6.508 5.472 3.900 1.00 0.00 C HETATM 133 CD2 MLE A 8 -4.510 6.949 3.932 1.00 0.00 C HETATM 134 C MLE A 8 -2.718 3.370 2.079 1.00 0.00 C HETATM 135 O MLE A 8 -2.803 3.307 0.870 1.00 0.00 O HETATM 0 HD23 MLE A 8 -4.025 6.305 4.665 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -3.751 7.445 3.327 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -5.110 7.698 4.448 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -7.214 4.934 3.268 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -6.053 4.779 4.607 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -7.034 6.255 4.447 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.748 5.589 0.745 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -3.073 6.728 1.084 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -1.400 7.157 1.512 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.838 6.763 2.268 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.465 5.319 1.201 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.271 4.087 2.152 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.427 4.308 3.901 1.00 0.00 H new ATOM 149 N VAL A 9 -2.156 2.439 2.803 1.00 0.00 N ATOM 150 CA VAL A 9 -1.799 1.137 2.166 1.00 0.00 C ATOM 151 C VAL A 9 -3.075 0.555 1.515 1.00 0.00 C ATOM 152 O VAL A 9 -4.116 0.628 2.136 1.00 0.00 O ATOM 153 CB VAL A 9 -1.262 0.190 3.261 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.875 -1.176 2.668 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.020 0.836 3.873 1.00 0.00 C ATOM 0 H VAL A 9 -1.931 2.521 3.795 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.032 1.263 1.401 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.036 0.030 4.011 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.500 -1.824 3.460 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.751 -1.635 2.209 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.100 -1.039 1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.381 0.187 4.652 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.733 0.982 3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.287 1.800 4.306 1.00 0.00 H new HETATM 165 N MLE A 10 -3.016 -0.001 0.318 1.00 0.00 N HETATM 166 CN MLE A 10 -1.783 -0.140 -0.540 1.00 0.00 C HETATM 167 CA MLE A 10 -4.276 -0.581 -0.298 1.00 0.00 C HETATM 168 CB MLE A 10 -4.605 0.164 -1.606 1.00 0.00 C HETATM 169 CG MLE A 10 -4.514 1.683 -1.383 1.00 0.00 C HETATM 170 CD1 MLE A 10 -4.712 2.376 -2.732 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.635 2.125 -0.440 1.00 0.00 C HETATM 172 C MLE A 10 -4.072 -2.067 -0.604 1.00 0.00 C HETATM 173 O MLE A 10 -3.060 -2.646 -0.261 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.600 1.879 -0.882 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.531 1.610 0.515 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.573 3.201 -0.280 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.936 2.052 -3.425 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.690 2.115 -3.135 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -4.651 3.456 -2.599 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.588 -1.196 -0.728 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.939 0.375 -1.488 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.930 0.300 -0.025 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.547 1.941 -0.952 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.912 -0.139 -2.391 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.606 -0.103 -1.944 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.099 -0.466 0.407 1.00 0.00 H new ATOM 187 N ALA A 11 -5.046 -2.651 -1.246 1.00 0.00 N ATOM 188 CA ALA A 11 -4.828 -3.987 -1.875 1.00 0.00 C ATOM 189 C ALA A 11 -3.472 -4.063 -2.588 1.00 0.00 C ATOM 190 O ALA A 11 -2.702 -3.124 -2.583 1.00 0.00 O ATOM 191 CB ALA A 11 -5.951 -4.246 -2.877 1.00 0.00 C ATOM 0 H ALA A 11 -5.982 -2.263 -1.363 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.831 -4.744 -1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.804 -5.220 -3.344 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.910 -4.233 -2.360 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.941 -3.471 -3.643 1.00 0.00 H new TER 197 ALA A 11