USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 75 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 LYS N :NH3+ -139:sc= 0.0927 (180deg=-0.0212) USER MOD Single : A 1 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0844) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.007 3.851 0.600 1.00 1.00 N ATOM 2 CA LYS A 1 7.672 3.673 -0.025 1.00 1.00 C ATOM 3 C LYS A 1 6.770 2.807 0.849 1.00 1.00 C ATOM 4 O LYS A 1 7.140 2.428 1.963 1.00 1.00 O ATOM 5 CB LYS A 1 7.800 3.046 -1.416 1.00 1.00 C ATOM 6 CG LYS A 1 8.365 3.984 -2.463 1.00 1.00 C ATOM 7 CD LYS A 1 8.556 3.272 -3.791 1.00 1.00 C ATOM 8 CE LYS A 1 9.108 4.211 -4.854 1.00 1.00 C ATOM 9 NZ LYS A 1 8.136 5.281 -5.219 1.00 1.00 N ATOM 0 H1 LYS A 1 9.320 4.835 0.475 1.00 1.00 H new ATOM 0 H2 LYS A 1 8.947 3.633 1.615 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.690 3.210 0.148 1.00 1.00 H new ATOM 0 HA LYS A 1 7.221 4.660 -0.123 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.438 2.165 -1.349 1.00 1.00 H new ATOM 0 HB3 LYS A 1 6.818 2.704 -1.741 1.00 1.00 H new ATOM 0 HG2 LYS A 1 7.694 4.833 -2.595 1.00 1.00 H new ATOM 0 HG3 LYS A 1 9.320 4.383 -2.121 1.00 1.00 H new ATOM 0 HD2 LYS A 1 9.236 2.430 -3.659 1.00 1.00 H new ATOM 0 HD3 LYS A 1 7.603 2.862 -4.126 1.00 1.00 H new ATOM 0 HE2 LYS A 1 10.029 4.667 -4.491 1.00 1.00 H new ATOM 0 HE3 LYS A 1 9.366 3.638 -5.744 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 8.480 5.791 -6.058 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 7.211 4.853 -5.429 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 8.038 5.946 -4.426 1.00 1.00 H new ATOM 25 N ARG A 2 5.573 2.526 0.346 1.00 1.00 N ATOM 26 CA ARG A 2 4.603 1.691 1.047 1.00 1.00 C ATOM 27 C ARG A 2 4.901 0.208 0.800 1.00 1.00 C ATOM 28 O ARG A 2 5.581 -0.139 -0.168 1.00 1.00 O ATOM 29 CB ARG A 2 3.176 2.051 0.586 1.00 1.00 C ATOM 30 CG ARG A 2 2.972 1.940 -0.916 1.00 1.00 C ATOM 31 CD ARG A 2 1.629 2.507 -1.345 1.00 1.00 C ATOM 32 NE ARG A 2 1.456 2.454 -2.794 1.00 1.00 N ATOM 33 CZ ARG A 2 0.605 3.230 -3.474 1.00 1.00 C ATOM 34 NH1 ARG A 2 -0.155 4.119 -2.847 1.00 1.00 N ATOM 35 NH2 ARG A 2 0.511 3.098 -4.784 1.00 1.00 N ATOM 0 H ARG A 2 5.248 2.870 -0.558 1.00 1.00 H new ATOM 0 HA ARG A 2 4.678 1.876 2.119 1.00 1.00 H new ATOM 0 HB2 ARG A 2 2.465 1.396 1.090 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.949 3.070 0.900 1.00 1.00 H new ATOM 0 HG2 ARG A 2 3.772 2.470 -1.432 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.038 0.894 -1.216 1.00 1.00 H new ATOM 0 HD2 ARG A 2 0.827 1.948 -0.863 1.00 1.00 H new ATOM 0 HD3 ARG A 2 1.546 3.540 -1.006 1.00 1.00 H new ATOM 0 HE ARG A 2 2.018 1.785 -3.319 1.00 1.00 H new ATOM 0 HH11 ARG A 2 -0.095 4.217 -1.834 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -0.800 4.704 -3.379 1.00 1.00 H new ATOM 0 HH21 ARG A 2 1.085 2.408 -5.270 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -0.135 3.686 -5.311 1.00 1.00 H new ATOM 49 N PRO A 3 4.453 -0.675 1.699 1.00 1.00 N ATOM 50 CA PRO A 3 4.664 -2.123 1.563 1.00 1.00 C ATOM 51 C PRO A 3 4.005 -2.687 0.305 1.00 1.00 C ATOM 52 O PRO A 3 2.823 -2.446 0.051 1.00 1.00 O ATOM 53 CB PRO A 3 4.007 -2.710 2.817 1.00 1.00 C ATOM 54 CG PRO A 3 3.894 -1.570 3.768 1.00 1.00 C ATOM 55 CD PRO A 3 3.708 -0.345 2.922 1.00 1.00 C ATOM 0 HA PRO A 3 5.722 -2.369 1.471 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.028 -3.131 2.588 1.00 1.00 H new ATOM 0 HB3 PRO A 3 4.610 -3.515 3.237 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.051 -1.709 4.445 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.788 -1.486 4.385 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.655 -0.153 2.715 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.104 0.546 3.409 1.00 1.00 H new ATOM 63 N PRO A 4 4.760 -3.460 -0.489 1.00 1.00 N ATOM 64 CA PRO A 4 4.282 -4.035 -1.751 1.00 1.00 C ATOM 65 C PRO A 4 3.266 -5.152 -1.549 1.00 1.00 C ATOM 66 O PRO A 4 3.564 -6.183 -0.946 1.00 1.00 O ATOM 67 CB PRO A 4 5.555 -4.595 -2.410 1.00 1.00 C ATOM 68 CG PRO A 4 6.692 -4.095 -1.582 1.00 1.00 C ATOM 69 CD PRO A 4 6.138 -3.847 -0.213 1.00 1.00 C ATOM 0 HA PRO A 4 3.765 -3.286 -2.351 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.537 -5.685 -2.433 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.643 -4.256 -3.442 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.499 -4.827 -1.548 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.108 -3.180 -2.005 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.191 -4.738 0.412 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.683 -3.060 0.308 1.00 1.00 H new ATOM 77 N GLY A 5 2.037 -4.905 -1.977 1.00 1.00 N ATOM 78 CA GLY A 5 0.993 -5.911 -1.902 1.00 1.00 C ATOM 79 C GLY A 5 0.300 -5.968 -0.553 1.00 1.00 C ATOM 80 O GLY A 5 -0.757 -6.588 -0.418 1.00 1.00 O ATOM 0 H GLY A 5 1.740 -4.016 -2.380 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.250 -5.710 -2.674 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.425 -6.888 -2.121 1.00 1.00 H new ATOM 84 N PHE A 6 0.863 -5.289 0.427 1.00 1.00 N ATOM 85 CA PHE A 6 0.292 -5.281 1.759 1.00 1.00 C ATOM 86 C PHE A 6 -0.656 -4.107 1.919 1.00 1.00 C ATOM 87 O PHE A 6 -0.246 -2.952 1.804 1.00 1.00 O ATOM 88 CB PHE A 6 1.391 -5.234 2.818 1.00 1.00 C ATOM 89 CG PHE A 6 2.280 -6.446 2.800 1.00 1.00 C ATOM 90 CD1 PHE A 6 3.627 -6.338 2.490 1.00 1.00 C ATOM 91 CD2 PHE A 6 1.760 -7.703 3.072 1.00 1.00 C ATOM 92 CE1 PHE A 6 4.441 -7.456 2.458 1.00 1.00 C ATOM 93 CE2 PHE A 6 2.568 -8.824 3.043 1.00 1.00 C ATOM 94 CZ PHE A 6 3.908 -8.702 2.734 1.00 1.00 C ATOM 0 H PHE A 6 1.714 -4.736 0.326 1.00 1.00 H new ATOM 0 HA PHE A 6 -0.272 -6.203 1.898 1.00 1.00 H new ATOM 0 HB2 PHE A 6 1.999 -4.343 2.663 1.00 1.00 H new ATOM 0 HB3 PHE A 6 0.934 -5.141 3.803 1.00 1.00 H new ATOM 0 HD1 PHE A 6 4.047 -5.367 2.270 1.00 1.00 H new ATOM 0 HD2 PHE A 6 0.712 -7.807 3.309 1.00 1.00 H new ATOM 0 HE1 PHE A 6 5.489 -7.356 2.218 1.00 1.00 H new ATOM 0 HE2 PHE A 6 2.151 -9.796 3.262 1.00 1.00 H new ATOM 0 HZ PHE A 6 4.539 -9.578 2.708 1.00 1.00 H new ATOM 104 N SER A 7 -1.922 -4.411 2.158 1.00 1.00 N ATOM 105 CA SER A 7 -2.941 -3.384 2.307 1.00 1.00 C ATOM 106 C SER A 7 -3.217 -3.089 3.779 1.00 1.00 C ATOM 107 O SER A 7 -3.785 -3.921 4.491 1.00 1.00 O ATOM 108 CB SER A 7 -4.226 -3.821 1.610 1.00 1.00 C ATOM 109 OG SER A 7 -3.971 -4.141 0.252 1.00 1.00 O ATOM 0 H SER A 7 -2.269 -5.365 2.253 1.00 1.00 H new ATOM 0 HA SER A 7 -2.572 -2.469 1.843 1.00 1.00 H new ATOM 0 HB2 SER A 7 -4.647 -4.687 2.121 1.00 1.00 H new ATOM 0 HB3 SER A 7 -4.968 -3.024 1.669 1.00 1.00 H new ATOM 0 HG SER A 7 -4.805 -4.421 -0.180 1.00 1.00 H new ATOM 115 N PRO A 8 -2.786 -1.918 4.272 1.00 1.00 N ATOM 116 CA PRO A 8 -3.011 -1.504 5.637 1.00 1.00 C ATOM 117 C PRO A 8 -4.388 -0.878 5.798 1.00 1.00 C ATOM 118 O PRO A 8 -4.697 0.138 5.172 1.00 1.00 O ATOM 119 CB PRO A 8 -1.911 -0.465 5.898 1.00 1.00 C ATOM 120 CG PRO A 8 -1.213 -0.260 4.583 1.00 1.00 C ATOM 121 CD PRO A 8 -2.106 -0.859 3.535 1.00 1.00 C ATOM 0 HA PRO A 8 -2.977 -2.340 6.335 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -2.336 0.470 6.264 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -1.214 -0.817 6.659 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -1.046 0.800 4.392 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -0.235 -0.742 4.582 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -2.808 -0.128 3.133 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -1.537 -1.251 2.692 1.00 1.00 H new ATOM 129 N PHE A 9 -5.175 -1.476 6.667 1.00 1.00 N ATOM 130 CA PHE A 9 -6.521 -1.002 6.989 1.00 1.00 C ATOM 131 C PHE A 9 -7.389 -0.879 5.739 1.00 1.00 C ATOM 132 O PHE A 9 -7.689 0.262 5.314 1.00 1.00 O ATOM 133 CB PHE A 9 -6.431 0.322 7.729 1.00 1.00 C ATOM 134 CG PHE A 9 -5.805 0.131 9.060 1.00 1.00 C ATOM 135 CD1 PHE A 9 -6.544 -0.401 10.089 1.00 1.00 C ATOM 136 CD2 PHE A 9 -4.481 0.461 9.280 1.00 1.00 C ATOM 137 CE1 PHE A 9 -5.977 -0.614 11.321 1.00 1.00 C ATOM 138 CE2 PHE A 9 -3.900 0.256 10.514 1.00 1.00 C ATOM 139 CZ PHE A 9 -4.653 -0.278 11.544 1.00 1.00 C ATOM 140 OXT PHE A 9 -7.763 -1.928 5.181 1.00 1.00 O ATOM 0 H PHE A 9 -4.903 -2.315 7.180 1.00 1.00 H new ATOM 0 HA PHE A 9 -7.002 -1.737 7.635 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.847 1.033 7.145 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -7.427 0.748 7.847 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -7.581 -0.654 9.927 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -3.895 0.884 8.477 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -6.565 -1.045 12.118 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -2.863 0.511 10.675 1.00 1.00 H new ATOM 0 HZ PHE A 9 -4.210 -0.432 12.517 1.00 1.00 H new TER 150 PHE A 9