USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=5 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 158:sc= -0.26 (180deg=-1.09) USER MOD Single : A 1 MET N :NH3+ 178:sc= -0.453 (180deg=-0.55) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -11:sc= 0.96 USER MOD Single : A 10 LYS NZ :NH3+ 153:sc= -0.264 (180deg=-1.26!) USER MOD Single : A 12 LYS NZ :NH3+ -179:sc= -1.52 (180deg=-1.61) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.284 -2.779 -1.542 1.00 0.00 N ATOM 2 CA MET A 1 -6.278 -2.467 -0.497 1.00 0.00 C ATOM 3 C MET A 1 -5.074 -1.743 -1.092 1.00 0.00 C ATOM 4 O MET A 1 -4.883 -1.731 -2.307 1.00 0.00 O ATOM 5 CB MET A 1 -5.819 -3.749 0.201 1.00 0.00 C ATOM 6 CG MET A 1 -6.078 -5.002 -0.610 1.00 0.00 C ATOM 7 SD MET A 1 -5.701 -6.515 0.299 1.00 0.00 S ATOM 8 CE MET A 1 -6.835 -6.376 1.680 1.00 0.00 C ATOM 0 H1 MET A 1 -8.076 -3.301 -1.116 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.637 -1.894 -1.960 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.845 -3.361 -2.284 1.00 0.00 H new ATOM 0 HA MET A 1 -6.749 -1.810 0.234 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.752 -3.676 0.413 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.329 -3.834 1.160 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.123 -5.020 -0.918 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.478 -4.971 -1.519 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.014 -7.364 2.105 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.403 -5.726 2.441 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.779 -5.953 1.335 1.00 0.00 H new ATOM 20 N ASP A 2 -4.266 -1.140 -0.224 1.00 0.00 N ATOM 21 CA ASP A 2 -3.078 -0.411 -0.659 1.00 0.00 C ATOM 22 C ASP A 2 -1.962 -0.529 0.375 1.00 0.00 C ATOM 23 O ASP A 2 -1.952 0.184 1.379 1.00 0.00 O ATOM 24 CB ASP A 2 -3.415 1.063 -0.899 1.00 0.00 C ATOM 25 CG ASP A 2 -4.475 1.248 -1.967 1.00 0.00 C ATOM 26 OD1 ASP A 2 -4.108 1.331 -3.159 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.672 1.309 -1.613 1.00 0.00 O ATOM 0 H ASP A 2 -4.412 -1.142 0.785 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.733 -0.852 -1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.761 1.510 0.033 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.511 1.596 -1.192 1.00 0.00 H new ATOM 32 N VAL A 3 -1.024 -1.433 0.118 1.00 0.00 N ATOM 33 CA VAL A 3 0.097 -1.656 1.023 1.00 0.00 C ATOM 34 C VAL A 3 1.258 -2.331 0.292 1.00 0.00 C ATOM 35 O VAL A 3 2.407 -2.268 0.731 1.00 0.00 O ATOM 36 CB VAL A 3 -0.337 -2.516 2.229 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.114 -3.738 1.763 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.860 -2.926 3.077 1.00 0.00 C ATOM 0 H VAL A 3 -1.018 -2.025 -0.712 1.00 0.00 H new ATOM 0 HA VAL A 3 0.431 -0.685 1.388 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.992 -1.909 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.411 -4.332 2.628 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.003 -3.418 1.219 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.485 -4.341 1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.520 -3.530 3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.554 -3.507 2.470 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.363 -2.034 3.451 1.00 0.00 H new ATOM 48 N PHE A 4 0.945 -2.967 -0.832 1.00 0.00 N ATOM 49 CA PHE A 4 1.954 -3.654 -1.636 1.00 0.00 C ATOM 50 C PHE A 4 3.082 -2.700 -2.012 1.00 0.00 C ATOM 51 O PHE A 4 4.221 -2.862 -1.577 1.00 0.00 O ATOM 52 CB PHE A 4 1.336 -4.238 -2.915 1.00 0.00 C ATOM 53 CG PHE A 4 -0.160 -4.376 -2.867 1.00 0.00 C ATOM 54 CD1 PHE A 4 -0.973 -3.296 -3.169 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.751 -5.580 -2.520 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.347 -3.412 -3.126 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.127 -5.704 -2.475 1.00 0.00 C ATOM 58 CZ PHE A 4 -2.926 -4.617 -2.777 1.00 0.00 C ATOM 0 H PHE A 4 -0.001 -3.022 -1.209 1.00 0.00 H new ATOM 0 HA PHE A 4 2.356 -4.469 -1.033 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.604 -3.602 -3.758 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.775 -5.218 -3.103 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.526 -2.351 -3.441 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.130 -6.431 -2.282 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.969 -2.562 -3.365 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.577 -6.648 -2.205 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.001 -4.710 -2.740 1.00 0.00 H new ATOM 68 N MET A 5 2.749 -1.706 -2.827 1.00 0.00 N ATOM 69 CA MET A 5 3.722 -0.715 -3.268 1.00 0.00 C ATOM 70 C MET A 5 4.205 0.129 -2.093 1.00 0.00 C ATOM 71 O MET A 5 3.425 0.494 -1.214 1.00 0.00 O ATOM 72 CB MET A 5 3.106 0.182 -4.341 1.00 0.00 C ATOM 73 CG MET A 5 3.041 -0.470 -5.712 1.00 0.00 C ATOM 74 SD MET A 5 4.670 -0.910 -6.348 1.00 0.00 S ATOM 75 CE MET A 5 4.239 -1.584 -7.951 1.00 0.00 C ATOM 0 H MET A 5 1.809 -1.565 -3.197 1.00 0.00 H new ATOM 0 HA MET A 5 4.580 -1.239 -3.690 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.099 0.464 -4.033 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.687 1.102 -4.412 1.00 0.00 H new ATOM 0 HG2 MET A 5 2.423 -1.366 -5.655 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.554 0.210 -6.411 1.00 0.00 H new ATOM 0 HE1 MET A 5 5.145 -1.901 -8.468 1.00 0.00 H new ATOM 0 HE2 MET A 5 3.577 -2.440 -7.820 1.00 0.00 H new ATOM 0 HE3 MET A 5 3.732 -0.821 -8.542 1.00 0.00 H new ATOM 85 N LYS A 6 5.500 0.433 -2.086 1.00 0.00 N ATOM 86 CA LYS A 6 6.098 1.230 -1.021 1.00 0.00 C ATOM 87 C LYS A 6 5.654 2.689 -1.117 1.00 0.00 C ATOM 88 O LYS A 6 5.916 3.487 -0.218 1.00 0.00 O ATOM 89 CB LYS A 6 7.625 1.137 -1.087 1.00 0.00 C ATOM 90 CG LYS A 6 8.338 1.805 0.083 1.00 0.00 C ATOM 91 CD LYS A 6 7.951 1.180 1.416 1.00 0.00 C ATOM 92 CE LYS A 6 8.395 -0.272 1.506 1.00 0.00 C ATOM 93 NZ LYS A 6 8.098 -0.859 2.841 1.00 0.00 N ATOM 0 H LYS A 6 6.157 0.138 -2.809 1.00 0.00 H new ATOM 0 HA LYS A 6 5.759 0.832 -0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.914 0.086 -1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.967 1.594 -2.016 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.416 1.725 -0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.096 2.868 0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.401 1.749 2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.870 1.239 1.546 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.893 -0.854 0.733 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.465 -0.338 1.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.415 -1.849 2.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.597 -0.319 3.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.074 -0.820 3.018 1.00 0.00 H new ATOM 107 N GLY A 7 4.978 3.025 -2.210 1.00 0.00 N ATOM 108 CA GLY A 7 4.508 4.387 -2.399 1.00 0.00 C ATOM 109 C GLY A 7 3.326 4.470 -3.347 1.00 0.00 C ATOM 110 O GLY A 7 3.500 4.481 -4.566 1.00 0.00 O ATOM 0 H GLY A 7 4.747 2.382 -2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.225 4.807 -1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.323 4.998 -2.786 1.00 0.00 H new ATOM 114 N LEU A 8 2.121 4.531 -2.787 1.00 0.00 N ATOM 115 CA LEU A 8 0.907 4.619 -3.591 1.00 0.00 C ATOM 116 C LEU A 8 -0.237 5.239 -2.791 1.00 0.00 C ATOM 117 O LEU A 8 -0.989 6.066 -3.309 1.00 0.00 O ATOM 118 CB LEU A 8 0.501 3.231 -4.108 1.00 0.00 C ATOM 119 CG LEU A 8 -0.178 2.312 -3.086 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.781 1.101 -3.781 1.00 0.00 C ATOM 121 CD2 LEU A 8 0.815 1.873 -2.022 1.00 0.00 C ATOM 0 H LEU A 8 1.960 4.521 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 8 1.116 5.264 -4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.173 3.362 -4.955 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.392 2.729 -4.484 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.980 2.868 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.259 0.458 -3.042 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.522 1.431 -4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.006 0.545 -4.291 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.316 1.221 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.637 1.333 -2.492 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.205 2.750 -1.505 1.00 0.00 H new ATOM 133 N SER A 9 -0.357 4.839 -1.528 1.00 0.00 N ATOM 134 CA SER A 9 -1.409 5.352 -0.658 1.00 0.00 C ATOM 135 C SER A 9 -1.065 5.122 0.810 1.00 0.00 C ATOM 136 O SER A 9 -1.278 5.998 1.650 1.00 0.00 O ATOM 137 CB SER A 9 -2.748 4.684 -0.985 1.00 0.00 C ATOM 138 OG SER A 9 -3.173 5.002 -2.298 1.00 0.00 O ATOM 0 H SER A 9 0.262 4.161 -1.085 1.00 0.00 H new ATOM 0 HA SER A 9 -1.492 6.425 -0.832 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.652 3.603 -0.883 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.503 5.006 -0.268 1.00 0.00 H new ATOM 0 HG SER A 9 -2.617 5.725 -2.656 1.00 0.00 H new ATOM 144 N LYS A 10 -0.528 3.941 1.114 1.00 0.00 N ATOM 145 CA LYS A 10 -0.158 3.595 2.482 1.00 0.00 C ATOM 146 C LYS A 10 -1.320 3.829 3.445 1.00 0.00 C ATOM 147 O LYS A 10 -1.324 4.798 4.206 1.00 0.00 O ATOM 148 CB LYS A 10 1.065 4.402 2.921 1.00 0.00 C ATOM 149 CG LYS A 10 2.337 4.008 2.189 1.00 0.00 C ATOM 150 CD LYS A 10 2.803 2.620 2.595 1.00 0.00 C ATOM 151 CE LYS A 10 3.569 1.944 1.471 1.00 0.00 C ATOM 152 NZ LYS A 10 4.083 0.606 1.875 1.00 0.00 N ATOM 0 H LYS A 10 -0.340 3.209 0.429 1.00 0.00 H new ATOM 0 HA LYS A 10 0.090 2.534 2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.872 5.462 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.214 4.269 3.993 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.163 4.035 1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.121 4.734 2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.437 2.691 3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.942 2.011 2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.919 1.836 0.603 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.403 2.577 1.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.179 0.003 1.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.011 0.714 2.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.418 0.166 2.542 1.00 0.00 H new ATOM 166 N ALA A 11 -2.305 2.935 3.403 1.00 0.00 N ATOM 167 CA ALA A 11 -3.472 3.037 4.270 1.00 0.00 C ATOM 168 C ALA A 11 -3.408 2.004 5.389 1.00 0.00 C ATOM 169 O ALA A 11 -3.922 2.229 6.487 1.00 0.00 O ATOM 170 CB ALA A 11 -4.747 2.864 3.458 1.00 0.00 C ATOM 0 H ALA A 11 -2.316 2.131 2.776 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.477 4.028 4.724 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.612 2.942 4.117 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.801 3.641 2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.743 1.885 2.979 1.00 0.00 H new ATOM 176 N LYS A 12 -2.773 0.871 5.103 1.00 0.00 N ATOM 177 CA LYS A 12 -2.634 -0.203 6.082 1.00 0.00 C ATOM 178 C LYS A 12 -1.878 0.278 7.315 1.00 0.00 C ATOM 179 O LYS A 12 -2.537 0.738 8.271 1.00 0.00 O ATOM 180 CB LYS A 12 -1.910 -1.400 5.458 1.00 0.00 C ATOM 181 CG LYS A 12 -2.829 -2.384 4.746 1.00 0.00 C ATOM 182 CD LYS A 12 -3.477 -1.771 3.515 1.00 0.00 C ATOM 183 CE LYS A 12 -4.898 -1.322 3.807 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.634 -0.958 2.567 1.00 0.00 N ATOM 185 OXT LYS A 12 -0.631 0.191 7.316 1.00 0.00 O ATOM 0 H LYS A 12 -2.345 0.672 4.199 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.633 -0.512 6.390 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.170 -1.032 4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.366 -1.929 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.259 -3.266 4.454 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.604 -2.719 5.435 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.887 -0.920 3.176 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.482 -2.499 2.703 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.431 -2.120 4.324 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.876 -0.465 4.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.594 -0.641 2.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.131 -0.191 2.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.693 -1.787 1.942 1.00 0.00 H new TER 199 LYS A 12