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 Single : A 1 MET CE :methyl -172:sc=-0.00775 (180deg=-0.139) USER MOD Single : A 1 MET N :NH3+ 164:sc= -0.464 (180deg=-0.936) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= -0.0392 (180deg=-0.311) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 148:sc= 0.0551 (180deg=-0.378) USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= -3.54! (180deg=-4.04!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.229 -2.425 -1.596 1.00 0.00 N ATOM 2 CA MET A 1 -6.251 -2.087 -0.528 1.00 0.00 C ATOM 3 C MET A 1 -4.969 -1.511 -1.119 1.00 0.00 C ATOM 4 O MET A 1 -4.743 -1.587 -2.328 1.00 0.00 O ATOM 5 CB MET A 1 -5.932 -3.326 0.308 1.00 0.00 C ATOM 6 CG MET A 1 -5.931 -4.604 -0.502 1.00 0.00 C ATOM 7 SD MET A 1 -5.997 -6.086 0.524 1.00 0.00 S ATOM 8 CE MET A 1 -4.493 -5.907 1.478 1.00 0.00 C ATOM 0 H1 MET A 1 -7.963 -3.052 -1.209 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.670 -1.553 -1.951 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.738 -2.907 -2.376 1.00 0.00 H new ATOM 0 HA MET A 1 -6.701 -1.329 0.113 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.956 -3.199 0.777 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.663 -3.413 1.112 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.785 -4.599 -1.180 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.034 -4.636 -1.120 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.319 -6.814 2.056 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.653 -5.739 0.804 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.590 -5.058 2.155 1.00 0.00 H new ATOM 20 N ASP A 2 -4.135 -0.934 -0.260 1.00 0.00 N ATOM 21 CA ASP A 2 -2.875 -0.340 -0.697 1.00 0.00 C ATOM 22 C ASP A 2 -1.791 -0.521 0.361 1.00 0.00 C ATOM 23 O ASP A 2 -1.777 0.175 1.375 1.00 0.00 O ATOM 24 CB ASP A 2 -3.068 1.147 -1.000 1.00 0.00 C ATOM 25 CG ASP A 2 -4.079 1.389 -2.103 1.00 0.00 C ATOM 26 OD1 ASP A 2 -5.282 1.511 -1.787 1.00 0.00 O ATOM 27 OD2 ASP A 2 -3.669 1.456 -3.281 1.00 0.00 O ATOM 0 H ASP A 2 -4.308 -0.865 0.743 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.556 -0.851 -1.606 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.393 1.660 -0.095 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.111 1.583 -1.287 1.00 0.00 H new ATOM 32 N VAL A 3 -0.885 -1.458 0.110 1.00 0.00 N ATOM 33 CA VAL A 3 0.206 -1.741 1.032 1.00 0.00 C ATOM 34 C VAL A 3 1.350 -2.454 0.314 1.00 0.00 C ATOM 35 O VAL A 3 2.498 -2.416 0.758 1.00 0.00 O ATOM 36 CB VAL A 3 -0.283 -2.596 2.221 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.095 -3.784 1.729 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.883 -3.055 3.086 1.00 0.00 C ATOM 0 H VAL A 3 -0.885 -2.037 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 3 0.571 -0.789 1.416 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.929 -1.973 2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.430 -4.374 2.582 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.961 -3.427 1.172 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.476 -4.404 1.080 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.507 -3.655 3.915 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.568 -3.654 2.486 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.410 -2.185 3.478 1.00 0.00 H new ATOM 48 N PHE A 4 1.026 -3.092 -0.808 1.00 0.00 N ATOM 49 CA PHE A 4 2.027 -3.810 -1.596 1.00 0.00 C ATOM 50 C PHE A 4 3.147 -2.864 -2.011 1.00 0.00 C ATOM 51 O PHE A 4 4.316 -3.086 -1.697 1.00 0.00 O ATOM 52 CB PHE A 4 1.399 -4.439 -2.846 1.00 0.00 C ATOM 53 CG PHE A 4 -0.099 -4.546 -2.795 1.00 0.00 C ATOM 54 CD1 PHE A 4 -0.890 -3.462 -3.139 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.714 -5.726 -2.408 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.267 -3.550 -3.093 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.091 -5.821 -2.360 1.00 0.00 C ATOM 58 CZ PHE A 4 -2.869 -4.731 -2.703 1.00 0.00 C ATOM 0 H PHE A 4 0.082 -3.127 -1.192 1.00 0.00 H new ATOM 0 HA PHE A 4 2.434 -4.607 -0.973 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.680 -3.847 -3.717 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.819 -5.435 -2.988 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.424 -2.537 -3.447 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.110 -6.581 -2.141 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.873 -2.697 -3.361 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.559 -6.745 -2.055 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.946 -4.802 -2.666 1.00 0.00 H new ATOM 68 N MET A 5 2.774 -1.806 -2.725 1.00 0.00 N ATOM 69 CA MET A 5 3.732 -0.812 -3.189 1.00 0.00 C ATOM 70 C MET A 5 4.181 0.081 -2.034 1.00 0.00 C ATOM 71 O MET A 5 3.389 0.417 -1.154 1.00 0.00 O ATOM 72 CB MET A 5 3.113 0.034 -4.302 1.00 0.00 C ATOM 73 CG MET A 5 2.904 -0.727 -5.601 1.00 0.00 C ATOM 74 SD MET A 5 4.433 -1.420 -6.259 1.00 0.00 S ATOM 75 CE MET A 5 3.828 -2.235 -7.735 1.00 0.00 C ATOM 0 H MET A 5 1.809 -1.616 -2.995 1.00 0.00 H new ATOM 0 HA MET A 5 4.606 -1.330 -3.583 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.154 0.423 -3.960 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.756 0.893 -4.494 1.00 0.00 H new ATOM 0 HG2 MET A 5 2.188 -1.532 -5.434 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.465 -0.059 -6.342 1.00 0.00 H new ATOM 0 HE1 MET A 5 4.659 -2.713 -8.254 1.00 0.00 H new ATOM 0 HE2 MET A 5 3.091 -2.989 -7.458 1.00 0.00 H new ATOM 0 HE3 MET A 5 3.365 -1.500 -8.393 1.00 0.00 H new ATOM 85 N LYS A 6 5.456 0.458 -2.046 1.00 0.00 N ATOM 86 CA LYS A 6 6.015 1.306 -0.998 1.00 0.00 C ATOM 87 C LYS A 6 5.517 2.744 -1.127 1.00 0.00 C ATOM 88 O LYS A 6 5.676 3.549 -0.209 1.00 0.00 O ATOM 89 CB LYS A 6 7.546 1.276 -1.058 1.00 0.00 C ATOM 90 CG LYS A 6 8.224 1.999 0.099 1.00 0.00 C ATOM 91 CD LYS A 6 7.856 1.386 1.442 1.00 0.00 C ATOM 92 CE LYS A 6 8.349 -0.047 1.559 1.00 0.00 C ATOM 93 NZ LYS A 6 9.828 -0.141 1.404 1.00 0.00 N ATOM 0 H LYS A 6 6.122 0.190 -2.770 1.00 0.00 H new ATOM 0 HA LYS A 6 5.683 0.916 -0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.879 0.238 -1.070 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.872 1.726 -1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.305 1.962 -0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.937 3.051 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.285 1.985 2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.774 1.410 1.569 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.059 -0.452 2.528 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.865 -0.661 0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.151 -1.077 1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.082 -0.007 0.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.285 0.596 1.979 1.00 0.00 H new ATOM 107 N GLY A 7 4.910 3.057 -2.266 1.00 0.00 N ATOM 108 CA GLY A 7 4.401 4.397 -2.489 1.00 0.00 C ATOM 109 C GLY A 7 3.201 4.416 -3.413 1.00 0.00 C ATOM 110 O GLY A 7 3.350 4.365 -4.634 1.00 0.00 O ATOM 0 H GLY A 7 4.761 2.407 -3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.126 4.841 -1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.191 5.016 -2.913 1.00 0.00 H new ATOM 114 N LEU A 8 2.008 4.491 -2.831 1.00 0.00 N ATOM 115 CA LEU A 8 0.778 4.516 -3.612 1.00 0.00 C ATOM 116 C LEU A 8 -0.364 5.135 -2.811 1.00 0.00 C ATOM 117 O LEU A 8 -1.224 5.818 -3.368 1.00 0.00 O ATOM 118 CB LEU A 8 0.401 3.100 -4.066 1.00 0.00 C ATOM 119 CG LEU A 8 -0.169 2.184 -2.975 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.614 0.860 -3.575 1.00 0.00 C ATOM 121 CD2 LEU A 8 0.855 1.952 -1.872 1.00 0.00 C ATOM 0 H LEU A 8 1.868 4.535 -1.822 1.00 0.00 H new ATOM 0 HA LEU A 8 0.951 5.133 -4.494 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.332 3.178 -4.869 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.287 2.625 -4.488 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.036 2.676 -2.535 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.016 0.221 -2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.384 1.041 -4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.239 0.367 -4.042 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.428 1.300 -1.110 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.744 1.483 -2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.127 2.907 -1.421 1.00 0.00 H new ATOM 133 N SER A 9 -0.365 4.893 -1.503 1.00 0.00 N ATOM 134 CA SER A 9 -1.404 5.424 -0.626 1.00 0.00 C ATOM 135 C SER A 9 -1.080 5.152 0.841 1.00 0.00 C ATOM 136 O SER A 9 -1.286 6.012 1.696 1.00 0.00 O ATOM 137 CB SER A 9 -2.763 4.810 -0.977 1.00 0.00 C ATOM 138 OG SER A 9 -3.786 5.325 -0.146 1.00 0.00 O ATOM 0 H SER A 9 0.342 4.333 -1.027 1.00 0.00 H new ATOM 0 HA SER A 9 -1.446 6.503 -0.776 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.000 5.017 -2.021 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.714 3.726 -0.870 1.00 0.00 H new ATOM 0 HG SER A 9 -4.643 4.918 -0.392 1.00 0.00 H new ATOM 144 N LYS A 10 -0.570 3.956 1.121 1.00 0.00 N ATOM 145 CA LYS A 10 -0.222 3.570 2.485 1.00 0.00 C ATOM 146 C LYS A 10 -1.395 3.790 3.437 1.00 0.00 C ATOM 147 O LYS A 10 -1.429 4.769 4.183 1.00 0.00 O ATOM 148 CB LYS A 10 1.000 4.357 2.967 1.00 0.00 C ATOM 149 CG LYS A 10 2.292 3.946 2.280 1.00 0.00 C ATOM 150 CD LYS A 10 2.692 2.526 2.650 1.00 0.00 C ATOM 151 CE LYS A 10 3.455 1.853 1.522 1.00 0.00 C ATOM 152 NZ LYS A 10 3.831 0.454 1.866 1.00 0.00 N ATOM 0 H LYS A 10 -0.388 3.237 0.421 1.00 0.00 H new ATOM 0 HA LYS A 10 0.019 2.507 2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.829 5.420 2.797 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.110 4.220 4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.171 4.021 1.199 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.089 4.635 2.560 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.308 2.543 3.549 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.800 1.945 2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.844 1.854 0.619 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.355 2.427 1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.837 -0.126 1.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.778 0.445 2.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.141 0.065 2.540 1.00 0.00 H new ATOM 166 N ALA A 11 -2.357 2.872 3.401 1.00 0.00 N ATOM 167 CA ALA A 11 -3.532 2.958 4.261 1.00 0.00 C ATOM 168 C ALA A 11 -3.450 1.940 5.392 1.00 0.00 C ATOM 169 O ALA A 11 -3.971 2.166 6.485 1.00 0.00 O ATOM 170 CB ALA A 11 -4.801 2.748 3.448 1.00 0.00 C ATOM 0 H ALA A 11 -2.345 2.059 2.785 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.561 3.955 4.701 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.669 2.815 4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.870 3.514 2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.775 1.764 2.981 1.00 0.00 H new ATOM 176 N LYS A 12 -2.794 0.817 5.117 1.00 0.00 N ATOM 177 CA LYS A 12 -2.636 -0.243 6.106 1.00 0.00 C ATOM 178 C LYS A 12 -1.829 0.246 7.305 1.00 0.00 C ATOM 179 O LYS A 12 -2.449 0.709 8.284 1.00 0.00 O ATOM 180 CB LYS A 12 -1.947 -1.456 5.473 1.00 0.00 C ATOM 181 CG LYS A 12 -2.879 -2.358 4.676 1.00 0.00 C ATOM 182 CD LYS A 12 -3.414 -1.667 3.434 1.00 0.00 C ATOM 183 CE LYS A 12 -4.797 -1.088 3.681 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.421 -0.579 2.430 1.00 0.00 N ATOM 185 OXT LYS A 12 -0.584 0.163 7.253 1.00 0.00 O ATOM 0 H LYS A 12 -2.362 0.618 4.215 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.627 -0.534 6.454 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.150 -1.106 4.817 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.476 -2.044 6.261 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.347 -3.264 4.386 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.713 -2.666 5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.732 -0.871 3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.456 -2.378 2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.437 -1.853 4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.726 -0.277 4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.317 -0.102 2.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.777 0.096 1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.606 -1.374 1.786 1.00 0.00 H new TER 199 LYS A 12