USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 5 LYS NZ :NH3+ 162:sc= -0.163 (180deg=-0.853) USER MOD Single : A 7 LYS NZ :NH3+ -161:sc= -0.0189 (180deg=-0.426) USER MOD Single : A 8 SER OG : rot 92:sc= 0.0175 USER MOD Single : A 11 SER OG : rot 160:sc= -0.821 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -11.658 1.206 -0.337 1.00 0.00 N ATOM 11 CA LEU A 2 -10.980 -0.081 -0.457 1.00 0.00 C ATOM 12 C LEU A 2 -9.618 0.093 -1.111 1.00 0.00 C ATOM 13 O LEU A 2 -8.599 0.204 -0.427 1.00 0.00 O ATOM 14 CB LEU A 2 -11.832 -1.047 -1.289 1.00 0.00 C ATOM 15 CG LEU A 2 -11.187 -2.446 -1.314 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.264 -3.494 -1.605 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.106 -2.526 -2.406 1.00 0.00 C ATOM 0 HA LEU A 2 -10.840 -0.492 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.836 -1.110 -0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.934 -0.668 -2.306 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.726 -2.634 -0.344 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.811 -4.485 -1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.027 -3.458 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.722 -3.286 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.663 -3.522 -2.407 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.556 -2.328 -3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.332 -1.785 -2.207 1.00 0.00 H new ATOM 29 N PHE A 3 -9.603 0.104 -2.436 1.00 0.00 N ATOM 30 CA PHE A 3 -8.357 0.253 -3.168 1.00 0.00 C ATOM 31 C PHE A 3 -7.683 1.570 -2.799 1.00 0.00 C ATOM 32 O PHE A 3 -6.468 1.713 -2.933 1.00 0.00 O ATOM 33 CB PHE A 3 -8.623 0.190 -4.676 1.00 0.00 C ATOM 34 CG PHE A 3 -8.314 -1.203 -5.182 1.00 0.00 C ATOM 35 CD1 PHE A 3 -6.990 -1.658 -5.218 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.352 -2.037 -5.614 1.00 0.00 C ATOM 37 CE1 PHE A 3 -6.705 -2.945 -5.689 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.066 -3.324 -6.086 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.743 -3.777 -6.123 1.00 0.00 C ATOM 0 H PHE A 3 -10.433 0.012 -3.021 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.688 -0.564 -2.898 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.663 0.442 -4.884 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.007 0.923 -5.196 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.189 -1.016 -4.882 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.374 -1.688 -5.583 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.684 -3.296 -5.717 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -9.867 -3.967 -6.421 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.523 -4.770 -6.487 1.00 0.00 H new ATOM 49 N ASP A 4 -8.475 2.521 -2.318 1.00 0.00 N ATOM 50 CA ASP A 4 -7.933 3.812 -1.918 1.00 0.00 C ATOM 51 C ASP A 4 -6.979 3.622 -0.747 1.00 0.00 C ATOM 52 O ASP A 4 -5.940 4.278 -0.664 1.00 0.00 O ATOM 53 CB ASP A 4 -9.065 4.760 -1.519 1.00 0.00 C ATOM 54 CG ASP A 4 -8.505 6.149 -1.233 1.00 0.00 C ATOM 55 OD1 ASP A 4 -7.902 6.319 -0.187 1.00 0.00 O ATOM 56 OD2 ASP A 4 -8.690 7.023 -2.064 1.00 0.00 O ATOM 0 H ASP A 4 -9.483 2.424 -2.197 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.393 4.248 -2.758 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.804 4.814 -2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.578 4.377 -0.637 1.00 0.00 H new ATOM 61 N LYS A 5 -7.334 2.704 0.145 1.00 0.00 N ATOM 62 CA LYS A 5 -6.498 2.411 1.302 1.00 0.00 C ATOM 63 C LYS A 5 -5.429 1.401 0.906 1.00 0.00 C ATOM 64 O LYS A 5 -4.423 1.231 1.596 1.00 0.00 O ATOM 65 CB LYS A 5 -7.360 1.849 2.443 1.00 0.00 C ATOM 66 CG LYS A 5 -6.841 2.358 3.795 1.00 0.00 C ATOM 67 CD LYS A 5 -7.399 3.758 4.075 1.00 0.00 C ATOM 68 CE LYS A 5 -7.105 4.143 5.526 1.00 0.00 C ATOM 69 NZ LYS A 5 -5.767 3.615 5.919 1.00 0.00 N ATOM 0 H LYS A 5 -8.190 2.153 0.090 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.019 3.327 1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.399 2.150 2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.338 0.759 2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.138 1.673 4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.751 2.386 3.789 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.949 4.483 3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.474 3.776 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.127 5.227 5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.875 3.739 6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.432 4.115 6.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.841 2.598 6.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.093 3.763 5.141 1.00 0.00 H new ATOM 83 N LEU A 6 -5.661 0.741 -0.223 1.00 0.00 N ATOM 84 CA LEU A 6 -4.725 -0.250 -0.738 1.00 0.00 C ATOM 85 C LEU A 6 -3.635 0.435 -1.550 1.00 0.00 C ATOM 86 O LEU A 6 -2.461 0.076 -1.466 1.00 0.00 O ATOM 87 CB LEU A 6 -5.475 -1.245 -1.630 1.00 0.00 C ATOM 88 CG LEU A 6 -4.726 -2.583 -1.685 1.00 0.00 C ATOM 89 CD1 LEU A 6 -5.279 -3.522 -0.611 1.00 0.00 C ATOM 90 CD2 LEU A 6 -4.925 -3.220 -3.064 1.00 0.00 C ATOM 0 H LEU A 6 -6.491 0.875 -0.800 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.268 -0.778 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.483 -1.401 -1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.577 -0.837 -2.635 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.664 -2.412 -1.509 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.747 -4.473 -0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.144 -3.070 0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.341 -3.693 -0.789 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.394 -4.171 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.988 -3.390 -3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.535 -2.553 -3.833 1.00 0.00 H new ATOM 102 N LYS A 7 -4.039 1.427 -2.335 1.00 0.00 N ATOM 103 CA LYS A 7 -3.096 2.165 -3.163 1.00 0.00 C ATOM 104 C LYS A 7 -2.122 2.944 -2.282 1.00 0.00 C ATOM 105 O LYS A 7 -0.987 3.207 -2.678 1.00 0.00 O ATOM 106 CB LYS A 7 -3.855 3.131 -4.087 1.00 0.00 C ATOM 107 CG LYS A 7 -3.908 2.566 -5.512 1.00 0.00 C ATOM 108 CD LYS A 7 -4.784 1.311 -5.537 1.00 0.00 C ATOM 109 CE LYS A 7 -4.774 0.710 -6.944 1.00 0.00 C ATOM 110 NZ LYS A 7 -5.362 1.684 -7.906 1.00 0.00 N ATOM 0 H LYS A 7 -5.008 1.737 -2.415 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.533 1.458 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.866 3.286 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.364 4.104 -4.091 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.309 3.314 -6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.902 2.326 -5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.414 0.582 -4.816 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.804 1.560 -5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.754 0.463 -7.238 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.343 -0.219 -6.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.652 1.185 -8.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.191 2.141 -7.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.654 2.407 -8.145 1.00 0.00 H new ATOM 124 N SER A 8 -2.576 3.309 -1.087 1.00 0.00 N ATOM 125 CA SER A 8 -1.737 4.057 -0.156 1.00 0.00 C ATOM 126 C SER A 8 -0.825 3.114 0.621 1.00 0.00 C ATOM 127 O SER A 8 0.189 3.534 1.180 1.00 0.00 O ATOM 128 CB SER A 8 -2.611 4.843 0.820 1.00 0.00 C ATOM 129 OG SER A 8 -3.229 5.923 0.132 1.00 0.00 O ATOM 0 H SER A 8 -3.513 3.101 -0.742 1.00 0.00 H new ATOM 0 HA SER A 8 -1.121 4.749 -0.729 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.370 4.191 1.253 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.006 5.220 1.645 1.00 0.00 H new ATOM 0 HG SER A 8 -4.101 5.636 -0.211 1.00 0.00 H new ATOM 135 N LEU A 9 -1.189 1.836 0.649 1.00 0.00 N ATOM 136 CA LEU A 9 -0.398 0.839 1.358 1.00 0.00 C ATOM 137 C LEU A 9 0.718 0.325 0.452 1.00 0.00 C ATOM 138 O LEU A 9 1.854 0.139 0.890 1.00 0.00 O ATOM 139 CB LEU A 9 -1.320 -0.308 1.822 1.00 0.00 C ATOM 140 CG LEU A 9 -0.763 -1.680 1.407 1.00 0.00 C ATOM 141 CD1 LEU A 9 0.594 -1.928 2.087 1.00 0.00 C ATOM 142 CD2 LEU A 9 -1.756 -2.768 1.832 1.00 0.00 C ATOM 0 H LEU A 9 -2.023 1.468 0.191 1.00 0.00 H new ATOM 0 HA LEU A 9 0.064 1.286 2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.431 -0.272 2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.314 -0.173 1.395 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.624 -1.703 0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.979 -2.902 1.786 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.298 -1.151 1.788 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.468 -1.906 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.371 -3.746 1.542 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.890 -2.736 2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.715 -2.597 1.343 1.00 0.00 H new ATOM 154 N VAL A 10 0.381 0.100 -0.810 1.00 0.00 N ATOM 155 CA VAL A 10 1.356 -0.390 -1.777 1.00 0.00 C ATOM 156 C VAL A 10 2.319 0.723 -2.171 1.00 0.00 C ATOM 157 O VAL A 10 3.439 0.464 -2.613 1.00 0.00 O ATOM 158 CB VAL A 10 0.638 -0.914 -3.022 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.019 0.258 -3.789 1.00 0.00 C ATOM 160 CG2 VAL A 10 1.639 -1.640 -3.921 1.00 0.00 C ATOM 0 H VAL A 10 -0.555 0.248 -1.188 1.00 0.00 H new ATOM 0 HA VAL A 10 1.923 -1.201 -1.319 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.149 -1.606 -2.721 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.492 -0.117 -4.676 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.696 0.774 -3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.804 0.952 -4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.127 -2.013 -4.808 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.427 -0.949 -4.220 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.078 -2.476 -3.376 1.00 0.00 H new ATOM 170 N SER A 11 1.873 1.961 -2.007 1.00 0.00 N ATOM 171 CA SER A 11 2.699 3.114 -2.349 1.00 0.00 C ATOM 172 C SER A 11 3.861 3.250 -1.370 1.00 0.00 C ATOM 173 O SER A 11 4.703 4.137 -1.513 1.00 0.00 O ATOM 174 CB SER A 11 1.854 4.387 -2.320 1.00 0.00 C ATOM 175 OG SER A 11 1.198 4.488 -1.063 1.00 0.00 O ATOM 0 H SER A 11 0.950 2.193 -1.642 1.00 0.00 H new ATOM 0 HA SER A 11 3.099 2.966 -3.352 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.486 5.260 -2.485 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.120 4.368 -3.126 1.00 0.00 H new ATOM 0 HG SER A 11 0.926 5.417 -0.910 1.00 0.00 H new