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 149:sc=-0.00764 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.521 -5.261 -3.361 1.00 0.00 N HETATM 2 CA DAL A 1 -2.147 -5.509 -3.900 1.00 0.00 C HETATM 3 CB DAL A 1 -2.241 -6.669 -4.924 1.00 0.00 C HETATM 4 C DAL A 1 -1.237 -5.868 -2.713 1.00 0.00 C HETATM 5 O DAL A 1 -1.754 -6.279 -1.693 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.619 -7.563 -4.428 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.918 -6.388 -5.731 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.252 -6.873 -5.335 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.733 -4.636 -4.404 1.00 0.00 H new HETATM 0 H DAL A 1 -4.306 -5.824 -3.688 1.00 0.00 H new HETATM 11 N MLE A 2 0.068 -5.723 -2.827 1.00 0.00 N HETATM 12 CN MLE A 2 0.766 -5.552 -4.155 1.00 0.00 C HETATM 13 CA MLE A 2 0.950 -6.140 -1.664 1.00 0.00 C HETATM 14 CB MLE A 2 1.681 -7.464 -1.999 1.00 0.00 C HETATM 15 CG MLE A 2 0.675 -8.513 -2.528 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.455 -9.668 -3.163 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.153 -9.070 -1.362 1.00 0.00 C HETATM 18 C MLE A 2 1.993 -5.075 -1.331 1.00 0.00 C HETATM 19 O MLE A 2 3.130 -5.397 -1.053 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.511 -9.540 -0.636 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.698 -8.257 -0.882 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -0.861 -9.809 -1.738 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.060 -9.289 -3.986 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.104 -10.123 -2.415 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.756 -10.415 -3.540 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.534 -4.784 -4.066 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.228 -6.495 -4.447 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.040 -5.254 -4.912 1.00 0.00 H new HETATM 0 HG MLE A 2 0.015 -8.046 -3.259 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.454 -7.282 -2.746 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.182 -7.846 -1.109 1.00 0.00 H new HETATM 0 HA MLE A 2 0.301 -6.273 -0.799 1.00 0.00 H new HETATM 33 N MLE A 3 1.604 -3.824 -1.362 1.00 0.00 N HETATM 34 CN MLE A 3 0.285 -3.393 -0.794 1.00 0.00 C HETATM 35 CA MLE A 3 2.638 -2.779 -1.711 1.00 0.00 C HETATM 36 CB MLE A 3 1.945 -1.430 -2.126 1.00 0.00 C HETATM 37 CG MLE A 3 1.313 -1.648 -3.527 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.186 -0.647 -3.760 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.388 -1.555 -4.637 1.00 0.00 C HETATM 40 C MLE A 3 3.586 -2.505 -0.555 1.00 0.00 C HETATM 41 O MLE A 3 3.529 -3.168 0.461 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.853 -0.569 -4.612 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.148 -2.319 -4.472 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.921 -1.711 -5.610 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.582 -0.780 -2.998 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.582 0.367 -3.702 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.248 -0.811 -4.746 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.449 -2.855 0.139 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.221 -2.740 -1.505 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.333 -4.270 -0.603 1.00 0.00 H new HETATM 0 HG MLE A 3 0.888 -2.651 -3.565 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.182 -1.151 -1.399 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.671 -0.618 -2.154 1.00 0.00 H new HETATM 0 HA MLE A 3 3.214 -3.177 -2.547 1.00 0.00 H new HETATM 55 N MVA A 4 4.447 -1.529 -0.721 1.00 0.00 N HETATM 56 CN MVA A 4 5.240 -1.234 -1.972 1.00 0.00 C HETATM 57 CA MVA A 4 4.904 -0.732 0.484 1.00 0.00 C HETATM 58 CB MVA A 4 6.434 -0.853 0.649 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.854 -0.087 1.909 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.795 -2.330 0.849 1.00 0.00 C HETATM 61 C MVA A 4 4.540 0.748 0.308 1.00 0.00 C HETATM 62 O MVA A 4 5.324 1.489 -0.251 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.297 -2.709 1.741 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.471 -2.904 -0.019 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.874 -2.428 0.967 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.574 0.962 1.807 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.353 -0.514 2.778 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.934 -0.164 2.039 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.144 -0.178 -2.223 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.290 -1.472 -1.802 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.860 -1.839 -2.795 1.00 0.00 H new HETATM 0 HB MVA A 4 6.936 -0.452 -0.232 1.00 0.00 H new HETATM 0 HA MVA A 4 4.406 -1.129 1.369 1.00 0.00 H new HETATM 74 N BMT A 5 3.385 1.192 0.769 1.00 0.00 N HETATM 75 CN BMT A 5 2.292 0.284 1.253 1.00 0.00 C HETATM 76 CA BMT A 5 3.237 2.661 1.105 1.00 0.00 C HETATM 77 C BMT A 5 2.942 2.868 2.598 1.00 0.00 C HETATM 78 O BMT A 5 3.037 1.960 3.399 1.00 0.00 O HETATM 79 CB BMT A 5 2.077 3.306 0.267 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.881 3.074 1.003 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.797 2.615 -1.104 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.038 2.704 -2.033 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.583 3.312 -1.773 1.00 0.00 C HETATM 84 CE BMT A 5 0.877 4.800 -1.993 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.102 5.759 -1.843 1.00 0.00 C HETATM 86 CH BMT A 5 0.191 7.244 -2.056 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.361 2.834 -2.727 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.301 3.198 -1.146 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.284 3.751 -2.212 1.00 0.00 H new HETATM 0 HD12 BMT A 5 3.885 2.209 -1.558 1.00 0.00 H new HETATM 0 HD11 BMT A 5 2.818 2.215 -2.982 1.00 0.00 H new HETATM 0 HZ BMT A 5 -1.110 5.451 -1.566 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.230 0.337 2.340 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.342 0.595 0.819 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.510 -0.741 0.952 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.962 7.567 -1.356 1.00 0.00 H new HETATM 0 HH2 BMT A 5 0.538 7.404 -3.077 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.718 7.822 -1.887 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.579 1.560 -0.936 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.252 3.809 0.846 1.00 0.00 H new HETATM 0 HE BMT A 5 1.884 5.107 -2.275 1.00 0.00 H new HETATM 0 HB BMT A 5 2.363 4.343 0.091 1.00 0.00 H new HETATM 0 HA BMT A 5 4.183 3.143 0.859 1.00 0.00 H new HETATM 104 N ABA A 6 2.588 4.077 2.938 1.00 0.00 N HETATM 105 CA ABA A 6 3.242 4.732 4.108 1.00 0.00 C HETATM 106 C ABA A 6 2.411 5.948 4.530 1.00 0.00 C HETATM 107 O ABA A 6 2.933 7.019 4.768 1.00 0.00 O HETATM 108 CB ABA A 6 4.672 5.164 3.704 1.00 0.00 C HETATM 109 CG ABA A 6 5.656 4.000 3.910 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.352 3.153 3.295 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.656 3.705 4.959 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.659 4.316 3.622 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.983 6.022 4.300 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.683 5.479 2.661 1.00 0.00 H new HETATM 0 HA ABA A 6 3.304 4.040 4.948 1.00 0.00 H new HETATM 0 H ABA A 6 1.724 4.461 2.556 1.00 0.00 H new HETATM 117 N SAR A 7 1.120 5.749 4.610 1.00 0.00 N HETATM 118 CA SAR A 7 0.199 6.133 3.487 1.00 0.00 C HETATM 119 C SAR A 7 -0.718 4.957 3.145 1.00 0.00 C HETATM 120 O SAR A 7 -0.417 3.823 3.460 1.00 0.00 O HETATM 121 CN SAR A 7 0.661 4.794 5.664 1.00 0.00 C HETATM 0 HN3 SAR A 7 -0.213 5.204 6.171 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.399 3.842 5.203 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.461 4.639 6.388 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.397 7.000 3.773 1.00 0.00 H new HETATM 0 HA2 SAR A 7 0.779 6.421 2.610 1.00 0.00 H new HETATM 127 N MLE A 8 -1.827 5.240 2.504 1.00 0.00 N HETATM 128 CN MLE A 8 -1.773 5.679 1.061 1.00 0.00 C HETATM 129 CA MLE A 8 -3.062 4.465 2.881 1.00 0.00 C HETATM 130 CB MLE A 8 -4.334 5.248 2.472 1.00 0.00 C HETATM 131 CG MLE A 8 -4.509 6.620 3.262 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.481 6.428 4.435 1.00 0.00 C HETATM 133 CD2 MLE A 8 -3.190 7.197 3.822 1.00 0.00 C HETATM 134 C MLE A 8 -3.079 3.094 2.191 1.00 0.00 C HETATM 135 O MLE A 8 -3.410 2.971 1.028 1.00 0.00 O HETATM 0 HD23 MLE A 8 -2.745 6.482 4.515 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.498 7.385 3.001 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -3.395 8.131 4.346 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.451 6.106 4.055 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.088 5.671 5.113 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.596 7.370 4.971 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.805 4.803 0.413 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.626 6.322 0.844 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -0.849 6.229 0.882 1.00 0.00 H new HETATM 0 HG MLE A 8 -4.893 7.331 2.530 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.297 5.455 1.402 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.209 4.622 2.646 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.048 4.323 3.962 1.00 0.00 H new ATOM 149 N VAL A 9 -2.720 2.088 2.945 1.00 0.00 N ATOM 150 CA VAL A 9 -2.059 0.890 2.344 1.00 0.00 C ATOM 151 C VAL A 9 -3.133 0.002 1.683 1.00 0.00 C ATOM 152 O VAL A 9 -3.996 -0.507 2.372 1.00 0.00 O ATOM 153 CB VAL A 9 -1.327 0.115 3.471 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.678 -1.172 2.933 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.220 1.015 4.030 1.00 0.00 C ATOM 0 H VAL A 9 -2.856 2.044 3.955 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.336 1.187 1.585 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.052 -0.155 4.238 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.173 -1.692 3.747 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.447 -1.818 2.511 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.047 -0.918 2.160 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.309 0.490 4.825 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.480 1.268 3.234 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.661 1.929 4.429 1.00 0.00 H new HETATM 165 N MLE A 10 -3.090 -0.185 0.381 1.00 0.00 N HETATM 166 CN MLE A 10 -1.793 -0.388 -0.357 1.00 0.00 C HETATM 167 CA MLE A 10 -4.319 -0.720 -0.318 1.00 0.00 C HETATM 168 CB MLE A 10 -4.478 -0.043 -1.687 1.00 0.00 C HETATM 169 CG MLE A 10 -4.375 1.481 -1.532 1.00 0.00 C HETATM 170 CD1 MLE A 10 -4.364 2.093 -2.934 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.597 2.009 -0.771 1.00 0.00 C HETATM 172 C MLE A 10 -4.190 -2.233 -0.528 1.00 0.00 C HETATM 173 O MLE A 10 -3.238 -2.848 -0.092 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.504 1.764 -1.324 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.638 1.548 0.216 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.519 3.091 -0.664 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.509 1.711 -3.491 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.284 1.827 -3.454 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -4.291 3.178 -2.857 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.624 -1.454 -0.509 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.842 0.113 -1.324 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.973 0.030 0.227 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.471 1.743 -0.982 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.708 -0.400 -2.371 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.441 -0.309 -2.124 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.190 -0.509 0.303 1.00 0.00 H new ATOM 187 N ALA A 11 -5.162 -2.795 -1.194 1.00 0.00 N ATOM 188 CA ALA A 11 -4.957 -4.134 -1.818 1.00 0.00 C ATOM 189 C ALA A 11 -3.845 -4.096 -2.865 1.00 0.00 C ATOM 190 O ALA A 11 -3.319 -3.052 -3.195 1.00 0.00 O ATOM 191 CB ALA A 11 -6.264 -4.580 -2.473 1.00 0.00 C ATOM 0 H ALA A 11 -6.086 -2.387 -1.333 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.661 -4.839 -1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.125 -5.559 -2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.047 -4.642 -1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.553 -3.858 -3.237 1.00 0.00 H new TER 197 ALA A 11