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 112:sc= -0.146 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.436 -4.822 -3.756 1.00 0.00 N HETATM 2 CA DAL A 1 -2.056 -5.298 -4.059 1.00 0.00 C HETATM 3 CB DAL A 1 -2.167 -6.539 -4.959 1.00 0.00 C HETATM 4 C DAL A 1 -1.344 -5.628 -2.746 1.00 0.00 C HETATM 5 O DAL A 1 -2.017 -5.809 -1.750 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.727 -7.316 -4.439 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.684 -6.274 -5.881 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.169 -6.907 -5.196 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.477 -4.533 -4.576 1.00 0.00 H new HETATM 0 H DAL A 1 -4.242 -5.317 -4.138 1.00 0.00 H new HETATM 11 N MLE A 2 -0.028 -5.705 -2.731 1.00 0.00 N HETATM 12 CN MLE A 2 0.870 -5.783 -3.946 1.00 0.00 C HETATM 13 CA MLE A 2 0.661 -6.217 -1.475 1.00 0.00 C HETATM 14 CB MLE A 2 1.228 -7.634 -1.736 1.00 0.00 C HETATM 15 CG MLE A 2 0.089 -8.573 -2.215 1.00 0.00 C HETATM 16 CD1 MLE A 2 0.711 -9.837 -2.819 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.804 -8.983 -1.031 1.00 0.00 C HETATM 18 C MLE A 2 1.808 -5.297 -1.019 1.00 0.00 C HETATM 19 O MLE A 2 2.905 -5.762 -0.783 1.00 0.00 O HETATM 0 HD23 MLE A 2 -0.204 -9.506 -0.286 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -1.244 -8.093 -0.582 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.598 -9.641 -1.385 1.00 0.00 H new HETATM 0 HD13 MLE A 2 1.343 -9.563 -3.664 1.00 0.00 H new HETATM 0 HD12 MLE A 2 1.313 -10.343 -2.064 1.00 0.00 H new HETATM 0 HD11 MLE A 2 -0.080 -10.505 -3.159 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.762 -5.179 -3.779 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.161 -6.819 -4.118 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.335 -5.407 -4.818 1.00 0.00 H new HETATM 0 HG MLE A 2 -0.516 -8.048 -2.954 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.015 -7.588 -2.488 1.00 0.00 H new HETATM 0 HB2 MLE A 2 1.679 -8.029 -0.826 1.00 0.00 H new HETATM 0 HA MLE A 2 -0.087 -6.239 -0.682 1.00 0.00 H new HETATM 33 N MLE A 3 1.553 -4.012 -0.898 1.00 0.00 N HETATM 34 CN MLE A 3 0.290 -3.508 -0.265 1.00 0.00 C HETATM 35 CA MLE A 3 2.594 -3.003 -1.338 1.00 0.00 C HETATM 36 CB MLE A 3 1.878 -1.734 -1.926 1.00 0.00 C HETATM 37 CG MLE A 3 1.300 -2.124 -3.328 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.054 -1.268 -3.652 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.409 -1.963 -4.405 1.00 0.00 C HETATM 40 C MLE A 3 3.521 -2.587 -0.207 1.00 0.00 C HETATM 41 O MLE A 3 3.448 -3.123 0.881 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.748 -0.927 -4.426 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.249 -2.615 -4.163 1.00 0.00 H new HETATM 0 HD21 MLE A 3 2.009 -2.234 -5.382 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.710 -1.436 -2.893 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.330 -0.213 -3.662 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.337 -1.550 -4.630 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.534 -2.949 0.638 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.233 -2.857 -0.965 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.350 -4.352 -0.007 1.00 0.00 H new HETATM 0 HG MLE A 3 0.982 -3.166 -3.320 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.080 -1.402 -1.262 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.581 -0.906 -2.018 1.00 0.00 H new HETATM 0 HA MLE A 3 3.209 -3.482 -2.100 1.00 0.00 H new HETATM 55 N MVA A 4 4.385 -1.633 -0.468 1.00 0.00 N HETATM 56 CN MVA A 4 5.214 -1.497 -1.725 1.00 0.00 C HETATM 57 CA MVA A 4 4.895 -0.777 0.674 1.00 0.00 C HETATM 58 CB MVA A 4 6.400 -1.043 0.883 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.871 -0.243 2.103 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.603 -2.537 1.179 1.00 0.00 C HETATM 61 C MVA A 4 4.680 0.711 0.353 1.00 0.00 C HETATM 62 O MVA A 4 5.574 1.352 -0.162 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.052 -2.808 2.080 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.237 -3.127 0.339 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.664 -2.737 1.329 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.702 0.820 1.929 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.312 -0.559 2.984 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.934 -0.420 2.266 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.202 -0.459 -2.059 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.241 -1.799 -1.518 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.798 -2.134 -2.506 1.00 0.00 H new HETATM 0 HB MVA A 4 6.959 -0.753 -0.007 1.00 0.00 H new HETATM 0 HA MVA A 4 4.347 -1.030 1.582 1.00 0.00 H new HETATM 74 N BMT A 5 3.517 1.253 0.651 1.00 0.00 N HETATM 75 CN BMT A 5 2.342 0.468 1.155 1.00 0.00 C HETATM 76 CA BMT A 5 3.379 2.758 0.717 1.00 0.00 C HETATM 77 C BMT A 5 2.905 3.193 2.111 1.00 0.00 C HETATM 78 O BMT A 5 2.816 2.395 3.022 1.00 0.00 O HETATM 79 CB BMT A 5 2.351 3.265 -0.357 1.00 0.00 C HETATM 80 OG1 BMT A 5 1.067 3.214 0.252 1.00 0.00 O HETATM 81 CG2 BMT A 5 2.216 2.342 -1.589 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.445 2.520 -2.484 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.951 2.720 -2.386 1.00 0.00 C HETATM 84 CE BMT A 5 0.910 4.229 -2.653 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.017 5.045 -2.031 1.00 0.00 C HETATM 86 CH BMT A 5 -0.072 6.553 -2.291 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.935 2.178 -3.331 1.00 0.00 H new HETATM 0 HD22 BMT A 5 0.062 2.419 -1.831 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.511 3.558 -2.809 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.343 2.257 -1.925 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.357 1.872 -3.356 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.729 4.602 -1.335 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.164 0.712 2.202 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.458 0.719 0.568 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.549 -0.598 1.061 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.879 7.006 -2.009 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.260 6.733 -3.349 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.874 6.995 -1.700 1.00 0.00 H new HETATM 0 HG2 BMT A 5 2.140 1.306 -1.260 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.731 4.125 0.384 1.00 0.00 H new HETATM 0 HE BMT A 5 1.626 4.668 -3.348 1.00 0.00 H new HETATM 0 HB BMT A 5 2.696 4.247 -0.680 1.00 0.00 H new HETATM 0 HA BMT A 5 4.357 3.194 0.514 1.00 0.00 H new HETATM 104 N ABA A 6 2.609 4.461 2.243 1.00 0.00 N HETATM 105 CA ABA A 6 3.206 5.297 3.341 1.00 0.00 C HETATM 106 C ABA A 6 2.081 6.091 4.026 1.00 0.00 C HETATM 107 O ABA A 6 2.031 7.301 3.931 1.00 0.00 O HETATM 108 CB ABA A 6 4.255 6.264 2.720 1.00 0.00 C HETATM 109 CG ABA A 6 5.646 5.606 2.692 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.606 4.696 2.093 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.952 5.358 3.708 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.367 6.297 2.254 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.295 7.187 3.299 1.00 0.00 H new HETATM 0 HB2 ABA A 6 3.954 6.535 1.708 1.00 0.00 H new HETATM 0 HA ABA A 6 3.698 4.667 4.082 1.00 0.00 H new HETATM 0 H ABA A 6 1.605 4.492 2.067 1.00 0.00 H new HETATM 117 N SAR A 7 1.202 5.396 4.701 1.00 0.00 N HETATM 118 CA SAR A 7 -0.251 5.597 4.401 1.00 0.00 C HETATM 119 C SAR A 7 -0.638 4.878 3.109 1.00 0.00 C HETATM 120 O SAR A 7 0.124 4.094 2.579 1.00 0.00 O HETATM 121 CN SAR A 7 1.648 4.393 5.721 1.00 0.00 C HETATM 0 HN3 SAR A 7 1.222 4.647 6.692 1.00 0.00 H new HETATM 0 HN2 SAR A 7 1.311 3.399 5.426 1.00 0.00 H new HETATM 0 HN1 SAR A 7 2.736 4.402 5.789 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.854 5.221 5.227 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.465 6.662 4.309 1.00 0.00 H new HETATM 127 N MLE A 8 -1.824 5.158 2.621 1.00 0.00 N HETATM 128 CN MLE A 8 -1.942 5.785 1.254 1.00 0.00 C HETATM 129 CA MLE A 8 -2.977 4.311 3.084 1.00 0.00 C HETATM 130 CB MLE A 8 -4.354 4.999 2.789 1.00 0.00 C HETATM 131 CG MLE A 8 -4.651 6.273 3.703 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.582 5.889 4.862 1.00 0.00 C HETATM 133 CD2 MLE A 8 -3.394 6.906 4.316 1.00 0.00 C HETATM 134 C MLE A 8 -2.931 2.973 2.333 1.00 0.00 C HETATM 135 O MLE A 8 -3.159 2.913 1.141 1.00 0.00 O HETATM 0 HD23 MLE A 8 -2.885 6.172 4.941 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.724 7.230 3.519 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -3.679 7.765 4.923 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.523 5.510 4.463 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.108 5.118 5.469 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.777 6.767 5.478 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -2.051 5.003 0.503 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.815 6.438 1.227 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -1.046 6.368 1.043 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.109 7.003 3.036 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.381 5.301 1.742 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.151 4.269 2.930 1.00 0.00 H new HETATM 0 HA MLE A 8 -2.888 4.168 4.161 1.00 0.00 H new ATOM 149 N VAL A 9 -2.633 1.922 3.052 1.00 0.00 N ATOM 150 CA VAL A 9 -1.951 0.744 2.425 1.00 0.00 C ATOM 151 C VAL A 9 -2.995 -0.210 1.798 1.00 0.00 C ATOM 152 O VAL A 9 -3.759 -0.819 2.520 1.00 0.00 O ATOM 153 CB VAL A 9 -1.149 0.018 3.517 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.405 -1.178 2.912 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.107 0.998 4.054 1.00 0.00 C ATOM 0 H VAL A 9 -2.832 1.826 4.048 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.283 1.077 1.630 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.821 -0.329 4.302 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.161 -1.687 3.692 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.124 -1.871 2.475 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.278 -0.828 2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.481 0.513 4.833 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.551 1.309 3.243 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.609 1.872 4.469 1.00 0.00 H new HETATM 165 N MLE A 10 -3.031 -0.340 0.489 1.00 0.00 N HETATM 166 CN MLE A 10 -1.763 -0.469 -0.313 1.00 0.00 C HETATM 167 CA MLE A 10 -4.278 -0.881 -0.169 1.00 0.00 C HETATM 168 CB MLE A 10 -4.582 -0.066 -1.433 1.00 0.00 C HETATM 169 CG MLE A 10 -4.446 1.431 -1.120 1.00 0.00 C HETATM 170 CD1 MLE A 10 -4.859 2.216 -2.366 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.395 1.793 0.027 1.00 0.00 C HETATM 172 C MLE A 10 -4.084 -2.350 -0.551 1.00 0.00 C HETATM 173 O MLE A 10 -3.039 -2.930 -0.334 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.421 1.572 -0.266 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.137 1.209 0.911 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.303 2.855 0.254 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -4.209 1.946 -3.198 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.892 1.978 -2.620 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -4.771 3.284 -2.169 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.568 -1.522 -0.519 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.871 0.071 -1.254 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.931 -0.050 0.252 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.420 1.667 -0.837 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.896 -0.345 -2.233 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.590 -0.285 -1.786 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.108 -0.803 0.533 1.00 0.00 H new ATOM 187 N ALA A 11 -5.118 -2.919 -1.113 1.00 0.00 N ATOM 188 CA ALA A 11 -5.033 -3.545 -2.475 1.00 0.00 C ATOM 189 C ALA A 11 -3.600 -3.783 -2.983 1.00 0.00 C ATOM 190 O ALA A 11 -2.692 -3.037 -2.675 1.00 0.00 O ATOM 191 CB ALA A 11 -5.773 -2.644 -3.464 1.00 0.00 C ATOM 0 H ALA A 11 -6.039 -2.979 -0.679 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.486 -4.533 -2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.724 -3.081 -4.461 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.816 -2.550 -3.160 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.308 -1.658 -3.476 1.00 0.00 H new TER 197 ALA A 11