USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 105 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 Set 1.1: A 1 MET CE :methyl -129:sc= -0.426 (180deg=-1.06) USER MOD Set 1.2: A 12 LYS NZ :NH3+ -174:sc= -4.16! (180deg=-4.5!) USER MOD Single : A 1 MET N :NH3+ -155:sc= -0.112 (180deg=-0.543) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= -0.0536 (180deg=-0.343) USER MOD Single : A 9 SER OG : rot -5:sc= 1.09 USER MOD Single : A 10 LYS NZ :NH3+ -132:sc= 0.722 (180deg=-0.912) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.645 -2.271 -1.827 1.00 0.00 N ATOM 2 CA MET A 1 -5.799 -2.037 -0.626 1.00 0.00 C ATOM 3 C MET A 1 -4.587 -1.186 -0.977 1.00 0.00 C ATOM 4 O MET A 1 -4.446 -0.726 -2.110 1.00 0.00 O ATOM 5 CB MET A 1 -5.326 -3.368 -0.041 1.00 0.00 C ATOM 6 CG MET A 1 -6.411 -4.428 0.029 1.00 0.00 C ATOM 7 SD MET A 1 -7.724 -4.008 1.192 1.00 0.00 S ATOM 8 CE MET A 1 -6.820 -4.008 2.739 1.00 0.00 C ATOM 0 H1 MET A 1 -7.624 -2.461 -1.531 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.625 -1.428 -2.435 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.279 -3.088 -2.356 1.00 0.00 H new ATOM 0 HA MET A 1 -6.404 -1.509 0.112 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.500 -3.746 -0.644 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.935 -3.195 0.962 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.841 -4.567 -0.963 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.965 -5.379 0.319 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.342 -4.630 3.466 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.818 -4.405 2.575 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.749 -2.989 3.119 1.00 0.00 H new ATOM 20 N ASP A 2 -3.712 -0.982 0.004 1.00 0.00 N ATOM 21 CA ASP A 2 -2.507 -0.191 -0.201 1.00 0.00 C ATOM 22 C ASP A 2 -1.387 -0.667 0.720 1.00 0.00 C ATOM 23 O ASP A 2 -1.045 -0.004 1.700 1.00 0.00 O ATOM 24 CB ASP A 2 -2.791 1.295 0.037 1.00 0.00 C ATOM 25 CG ASP A 2 -3.912 1.820 -0.838 1.00 0.00 C ATOM 26 OD1 ASP A 2 -3.653 2.111 -2.024 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.051 1.939 -0.337 1.00 0.00 O ATOM 0 H ASP A 2 -3.817 -1.354 0.948 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.186 -0.323 -1.234 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.050 1.449 1.085 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.885 1.870 -0.155 1.00 0.00 H new ATOM 32 N VAL A 3 -0.823 -1.822 0.390 1.00 0.00 N ATOM 33 CA VAL A 3 0.255 -2.405 1.176 1.00 0.00 C ATOM 34 C VAL A 3 1.305 -3.030 0.259 1.00 0.00 C ATOM 35 O VAL A 3 2.452 -3.243 0.658 1.00 0.00 O ATOM 36 CB VAL A 3 -0.292 -3.464 2.160 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.311 -4.356 1.472 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.832 -4.295 2.766 1.00 0.00 C ATOM 0 H VAL A 3 -1.097 -2.376 -0.422 1.00 0.00 H new ATOM 0 HA VAL A 3 0.723 -1.608 1.754 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.788 -2.937 2.975 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.685 -5.095 2.181 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.140 -3.749 1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.840 -4.865 0.631 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.412 -5.030 3.453 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.373 -4.809 1.972 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.516 -3.642 3.307 1.00 0.00 H new ATOM 48 N PHE A 4 0.906 -3.304 -0.979 1.00 0.00 N ATOM 49 CA PHE A 4 1.811 -3.900 -1.960 1.00 0.00 C ATOM 50 C PHE A 4 2.943 -2.936 -2.287 1.00 0.00 C ATOM 51 O PHE A 4 4.113 -3.215 -2.015 1.00 0.00 O ATOM 52 CB PHE A 4 1.065 -4.264 -3.250 1.00 0.00 C ATOM 53 CG PHE A 4 -0.430 -4.302 -3.109 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.178 -3.145 -3.256 1.00 0.00 C ATOM 55 CD2 PHE A 4 -1.087 -5.490 -2.832 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.553 -3.171 -3.129 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.463 -5.523 -2.705 1.00 0.00 C ATOM 58 CZ PHE A 4 -3.196 -4.362 -2.853 1.00 0.00 C ATOM 0 H PHE A 4 -0.035 -3.124 -1.328 1.00 0.00 H new ATOM 0 HA PHE A 4 2.221 -4.811 -1.524 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.327 -3.542 -4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.411 -5.239 -3.593 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.680 -2.212 -3.473 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.518 -6.400 -2.714 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.124 -2.262 -3.245 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.964 -6.455 -2.490 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.271 -4.385 -2.753 1.00 0.00 H new ATOM 68 N MET A 5 2.583 -1.800 -2.873 1.00 0.00 N ATOM 69 CA MET A 5 3.557 -0.781 -3.240 1.00 0.00 C ATOM 70 C MET A 5 3.945 0.054 -2.024 1.00 0.00 C ATOM 71 O MET A 5 3.116 0.333 -1.159 1.00 0.00 O ATOM 72 CB MET A 5 2.987 0.119 -4.339 1.00 0.00 C ATOM 73 CG MET A 5 2.751 -0.604 -5.655 1.00 0.00 C ATOM 74 SD MET A 5 4.257 -1.332 -6.328 1.00 0.00 S ATOM 75 CE MET A 5 3.612 -2.141 -7.790 1.00 0.00 C ATOM 0 H MET A 5 1.619 -1.562 -3.105 1.00 0.00 H new ATOM 0 HA MET A 5 4.452 -1.277 -3.617 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.045 0.547 -3.995 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.672 0.950 -4.508 1.00 0.00 H new ATOM 0 HG2 MET A 5 2.008 -1.388 -5.506 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.335 0.096 -6.380 1.00 0.00 H new ATOM 0 HE1 MET A 5 4.425 -2.640 -8.318 1.00 0.00 H new ATOM 0 HE2 MET A 5 2.863 -2.877 -7.498 1.00 0.00 H new ATOM 0 HE3 MET A 5 3.155 -1.399 -8.445 1.00 0.00 H new ATOM 85 N LYS A 6 5.213 0.447 -1.965 1.00 0.00 N ATOM 86 CA LYS A 6 5.719 1.242 -0.854 1.00 0.00 C ATOM 87 C LYS A 6 5.349 2.714 -1.015 1.00 0.00 C ATOM 88 O LYS A 6 5.555 3.519 -0.105 1.00 0.00 O ATOM 89 CB LYS A 6 7.239 1.092 -0.747 1.00 0.00 C ATOM 90 CG LYS A 6 7.824 1.657 0.540 1.00 0.00 C ATOM 91 CD LYS A 6 7.285 0.942 1.771 1.00 0.00 C ATOM 92 CE LYS A 6 7.668 -0.531 1.778 1.00 0.00 C ATOM 93 NZ LYS A 6 9.142 -0.723 1.666 1.00 0.00 N ATOM 0 H LYS A 6 5.910 0.227 -2.676 1.00 0.00 H new ATOM 0 HA LYS A 6 5.257 0.874 0.062 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.496 0.035 -0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.705 1.592 -1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.910 1.568 0.515 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.593 2.720 0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.671 1.423 2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.199 1.036 1.801 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.310 -0.995 2.697 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.172 -1.039 0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.384 -1.705 1.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.445 -0.524 0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.627 -0.075 2.319 1.00 0.00 H new ATOM 107 N GLY A 7 4.801 3.061 -2.176 1.00 0.00 N ATOM 108 CA GLY A 7 4.416 4.437 -2.430 1.00 0.00 C ATOM 109 C GLY A 7 3.233 4.552 -3.372 1.00 0.00 C ATOM 110 O GLY A 7 3.407 4.650 -4.587 1.00 0.00 O ATOM 0 H GLY A 7 4.617 2.415 -2.944 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.170 4.921 -1.485 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.265 4.975 -2.853 1.00 0.00 H new ATOM 114 N LEU A 8 2.027 4.538 -2.811 1.00 0.00 N ATOM 115 CA LEU A 8 0.811 4.647 -3.610 1.00 0.00 C ATOM 116 C LEU A 8 -0.290 5.363 -2.830 1.00 0.00 C ATOM 117 O LEU A 8 -0.970 6.238 -3.365 1.00 0.00 O ATOM 118 CB LEU A 8 0.333 3.258 -4.059 1.00 0.00 C ATOM 119 CG LEU A 8 -0.334 2.397 -2.978 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.907 1.128 -3.590 1.00 0.00 C ATOM 121 CD2 LEU A 8 0.654 2.051 -1.873 1.00 0.00 C ATOM 0 H LEU A 8 1.866 4.452 -1.807 1.00 0.00 H new ATOM 0 HA LEU A 8 1.041 5.238 -4.497 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.372 3.386 -4.881 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.189 2.711 -4.455 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.148 2.974 -2.539 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.377 0.528 -2.811 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.650 1.391 -4.343 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.105 0.555 -4.056 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.157 1.440 -1.119 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.492 1.496 -2.295 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.021 2.968 -1.413 1.00 0.00 H new ATOM 133 N SER A 9 -0.450 4.992 -1.563 1.00 0.00 N ATOM 134 CA SER A 9 -1.465 5.590 -0.704 1.00 0.00 C ATOM 135 C SER A 9 -1.194 5.265 0.762 1.00 0.00 C ATOM 136 O SER A 9 -1.432 6.092 1.644 1.00 0.00 O ATOM 137 CB SER A 9 -2.859 5.088 -1.093 1.00 0.00 C ATOM 138 OG SER A 9 -3.239 5.566 -2.372 1.00 0.00 O ATOM 0 H SER A 9 0.115 4.275 -1.107 1.00 0.00 H new ATOM 0 HA SER A 9 -1.424 6.671 -0.838 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.869 3.998 -1.092 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.586 5.414 -0.349 1.00 0.00 H new ATOM 0 HG SER A 9 -2.560 6.191 -2.703 1.00 0.00 H new ATOM 144 N LYS A 10 -0.686 4.058 1.012 1.00 0.00 N ATOM 145 CA LYS A 10 -0.378 3.616 2.364 1.00 0.00 C ATOM 146 C LYS A 10 -1.568 3.813 3.300 1.00 0.00 C ATOM 147 O LYS A 10 -1.647 4.811 4.019 1.00 0.00 O ATOM 148 CB LYS A 10 0.847 4.363 2.901 1.00 0.00 C ATOM 149 CG LYS A 10 2.017 4.409 1.923 1.00 0.00 C ATOM 150 CD LYS A 10 2.304 3.052 1.296 1.00 0.00 C ATOM 151 CE LYS A 10 2.482 1.965 2.343 1.00 0.00 C ATOM 152 NZ LYS A 10 3.022 0.707 1.754 1.00 0.00 N ATOM 0 H LYS A 10 -0.480 3.369 0.289 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.156 2.550 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.557 5.383 3.154 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.176 3.886 3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.801 5.131 1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.908 4.761 2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.486 2.781 0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.205 3.118 0.686 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.156 2.319 3.123 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.523 1.760 2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.456 -0.101 2.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.977 0.762 0.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.011 0.581 2.051 1.00 0.00 H new ATOM 166 N ALA A 11 -2.488 2.854 3.285 1.00 0.00 N ATOM 167 CA ALA A 11 -3.674 2.916 4.128 1.00 0.00 C ATOM 168 C ALA A 11 -3.564 1.941 5.295 1.00 0.00 C ATOM 169 O ALA A 11 -4.215 2.109 6.326 1.00 0.00 O ATOM 170 CB ALA A 11 -4.922 2.625 3.309 1.00 0.00 C ATOM 0 H ALA A 11 -2.434 2.023 2.696 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.750 3.925 4.534 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.800 2.675 3.953 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.014 3.363 2.512 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.848 1.628 2.874 1.00 0.00 H new ATOM 176 N LYS A 12 -2.733 0.918 5.120 1.00 0.00 N ATOM 177 CA LYS A 12 -2.527 -0.091 6.152 1.00 0.00 C ATOM 178 C LYS A 12 -1.805 0.503 7.358 1.00 0.00 C ATOM 179 O LYS A 12 -0.557 0.514 7.353 1.00 0.00 O ATOM 180 CB LYS A 12 -1.724 -1.268 5.589 1.00 0.00 C ATOM 181 CG LYS A 12 -2.560 -2.289 4.827 1.00 0.00 C ATOM 182 CD LYS A 12 -3.118 -1.721 3.533 1.00 0.00 C ATOM 183 CE LYS A 12 -4.540 -1.222 3.723 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.180 -0.853 2.431 1.00 0.00 N ATOM 185 OXT LYS A 12 -2.495 0.953 8.297 1.00 0.00 O ATOM 0 H LYS A 12 -2.190 0.766 4.270 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.504 -0.448 6.477 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.951 -0.881 4.926 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.216 -1.772 6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.949 -3.164 4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.382 -2.627 5.458 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.485 -0.903 3.189 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.099 -2.487 2.758 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.133 -1.994 4.213 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.535 -0.356 4.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.109 -0.423 2.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.577 -0.172 1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.302 -1.706 1.848 1.00 0.00 H new TER 199 LYS A 12