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+ 133:sc= 0.0112 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -166:sc= -0.0348 (180deg=-0.257) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.644 4.247 3.425 1.00 1.00 N ATOM 2 CA LYS A 1 7.535 3.585 2.103 1.00 1.00 C ATOM 3 C LYS A 1 6.337 2.643 2.082 1.00 1.00 C ATOM 4 O LYS A 1 6.097 1.926 3.053 1.00 1.00 O ATOM 5 CB LYS A 1 8.818 2.798 1.806 1.00 1.00 C ATOM 6 CG LYS A 1 8.804 2.066 0.470 1.00 1.00 C ATOM 7 CD LYS A 1 10.031 1.182 0.302 1.00 1.00 C ATOM 8 CE LYS A 1 10.004 0.423 -1.018 1.00 1.00 C ATOM 9 NZ LYS A 1 8.797 -0.438 -1.146 1.00 1.00 N ATOM 0 H1 LYS A 1 8.628 4.197 3.758 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.357 5.243 3.339 1.00 1.00 H new ATOM 0 H3 LYS A 1 7.023 3.766 4.107 1.00 1.00 H new ATOM 0 HA LYS A 1 7.397 4.350 1.339 1.00 1.00 H new ATOM 0 HB2 LYS A 1 9.665 3.484 1.823 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.979 2.073 2.604 1.00 1.00 H new ATOM 0 HG2 LYS A 1 7.903 1.456 0.398 1.00 1.00 H new ATOM 0 HG3 LYS A 1 8.764 2.791 -0.342 1.00 1.00 H new ATOM 0 HD2 LYS A 1 10.931 1.796 0.350 1.00 1.00 H new ATOM 0 HD3 LYS A 1 10.084 0.473 1.128 1.00 1.00 H new ATOM 0 HE2 LYS A 1 10.031 1.133 -1.844 1.00 1.00 H new ATOM 0 HE3 LYS A 1 10.899 -0.194 -1.099 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 8.929 -1.106 -1.932 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 8.653 -0.967 -0.262 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 7.965 0.157 -1.333 1.00 1.00 H new ATOM 25 N ARG A 2 5.576 2.650 0.991 1.00 1.00 N ATOM 26 CA ARG A 2 4.439 1.750 0.867 1.00 1.00 C ATOM 27 C ARG A 2 4.925 0.328 0.630 1.00 1.00 C ATOM 28 O ARG A 2 5.770 0.090 -0.238 1.00 1.00 O ATOM 29 CB ARG A 2 3.499 2.178 -0.262 1.00 1.00 C ATOM 30 CG ARG A 2 2.637 3.394 0.071 1.00 1.00 C ATOM 31 CD ARG A 2 3.372 4.707 -0.162 1.00 1.00 C ATOM 32 NE ARG A 2 3.605 4.955 -1.587 1.00 1.00 N ATOM 33 CZ ARG A 2 3.864 6.151 -2.112 1.00 1.00 C ATOM 34 NH1 ARG A 2 3.951 7.222 -1.336 1.00 1.00 N ATOM 35 NH2 ARG A 2 4.043 6.275 -3.419 1.00 1.00 N ATOM 0 H ARG A 2 5.725 3.263 0.189 1.00 1.00 H new ATOM 0 HA ARG A 2 3.877 1.792 1.800 1.00 1.00 H new ATOM 0 HB2 ARG A 2 4.092 2.399 -1.150 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.847 1.342 -0.514 1.00 1.00 H new ATOM 0 HG2 ARG A 2 1.733 3.373 -0.538 1.00 1.00 H new ATOM 0 HG3 ARG A 2 2.321 3.338 1.113 1.00 1.00 H new ATOM 0 HD2 ARG A 2 2.792 5.528 0.260 1.00 1.00 H new ATOM 0 HD3 ARG A 2 4.326 4.688 0.364 1.00 1.00 H new ATOM 0 HE ARG A 2 3.566 4.157 -2.221 1.00 1.00 H new ATOM 0 HH11 ARG A 2 3.819 7.134 -0.328 1.00 1.00 H new ATOM 0 HH12 ARG A 2 4.150 8.134 -1.746 1.00 1.00 H new ATOM 0 HH21 ARG A 2 3.982 5.455 -4.022 1.00 1.00 H new ATOM 0 HH22 ARG A 2 4.241 7.191 -3.822 1.00 1.00 H new ATOM 49 N PRO A 3 4.458 -0.616 1.461 1.00 1.00 N ATOM 50 CA PRO A 3 4.837 -2.022 1.357 1.00 1.00 C ATOM 51 C PRO A 3 4.141 -2.716 0.184 1.00 1.00 C ATOM 52 O PRO A 3 2.992 -2.407 -0.141 1.00 1.00 O ATOM 53 CB PRO A 3 4.389 -2.628 2.699 1.00 1.00 C ATOM 54 CG PRO A 3 3.925 -1.481 3.537 1.00 1.00 C ATOM 55 CD PRO A 3 3.532 -0.396 2.579 1.00 1.00 C ATOM 0 HA PRO A 3 5.904 -2.145 1.170 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.588 -3.352 2.552 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.211 -3.156 3.182 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.081 -1.772 4.163 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.716 -1.142 4.206 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.491 -0.485 2.268 1.00 1.00 H new ATOM 0 HD3 PRO A 3 3.651 0.595 3.016 1.00 1.00 H new ATOM 63 N PRO A 4 4.848 -3.644 -0.482 1.00 1.00 N ATOM 64 CA PRO A 4 4.314 -4.372 -1.634 1.00 1.00 C ATOM 65 C PRO A 4 3.027 -5.124 -1.309 1.00 1.00 C ATOM 66 O PRO A 4 2.988 -5.939 -0.387 1.00 1.00 O ATOM 67 CB PRO A 4 5.424 -5.360 -1.987 1.00 1.00 C ATOM 68 CG PRO A 4 6.664 -4.765 -1.420 1.00 1.00 C ATOM 69 CD PRO A 4 6.234 -4.047 -0.174 1.00 1.00 C ATOM 0 HA PRO A 4 4.052 -3.694 -2.446 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.227 -6.344 -1.560 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.507 -5.491 -3.066 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.401 -5.536 -1.194 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.128 -4.078 -2.128 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.280 -4.695 0.701 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.868 -3.185 0.034 1.00 1.00 H new ATOM 77 N GLY A 5 1.981 -4.844 -2.072 1.00 1.00 N ATOM 78 CA GLY A 5 0.711 -5.508 -1.872 1.00 1.00 C ATOM 79 C GLY A 5 -0.201 -4.749 -0.927 1.00 1.00 C ATOM 80 O GLY A 5 -1.375 -5.094 -0.781 1.00 1.00 O ATOM 0 H GLY A 5 1.991 -4.163 -2.832 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.213 -5.628 -2.834 1.00 1.00 H new ATOM 0 HA3 GLY A 5 0.886 -6.508 -1.477 1.00 1.00 H new ATOM 84 N PHE A 6 0.330 -3.705 -0.305 1.00 1.00 N ATOM 85 CA PHE A 6 -0.445 -2.904 0.624 1.00 1.00 C ATOM 86 C PHE A 6 -0.773 -1.544 0.021 1.00 1.00 C ATOM 87 O PHE A 6 0.111 -0.809 -0.425 1.00 1.00 O ATOM 88 CB PHE A 6 0.304 -2.754 1.947 1.00 1.00 C ATOM 89 CG PHE A 6 0.452 -4.052 2.687 1.00 1.00 C ATOM 90 CD1 PHE A 6 1.701 -4.607 2.908 1.00 1.00 C ATOM 91 CD2 PHE A 6 -0.665 -4.719 3.158 1.00 1.00 C ATOM 92 CE1 PHE A 6 1.834 -5.801 3.588 1.00 1.00 C ATOM 93 CE2 PHE A 6 -0.539 -5.916 3.837 1.00 1.00 C ATOM 94 CZ PHE A 6 0.714 -6.457 4.054 1.00 1.00 C ATOM 0 H PHE A 6 1.294 -3.396 -0.429 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.387 -3.415 0.822 1.00 1.00 H new ATOM 0 HB2 PHE A 6 1.293 -2.338 1.753 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.225 -2.040 2.579 1.00 1.00 H new ATOM 0 HD1 PHE A 6 2.582 -4.100 2.544 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -1.646 -4.299 2.993 1.00 1.00 H new ATOM 0 HE1 PHE A 6 2.815 -6.221 3.755 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -1.419 -6.428 4.198 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.816 -7.391 4.587 1.00 1.00 H new ATOM 104 N SER A 7 -2.057 -1.253 -0.065 1.00 1.00 N ATOM 105 CA SER A 7 -2.515 -0.008 -0.645 1.00 1.00 C ATOM 106 C SER A 7 -3.358 0.780 0.349 1.00 1.00 C ATOM 107 O SER A 7 -4.016 0.200 1.212 1.00 1.00 O ATOM 108 CB SER A 7 -3.338 -0.297 -1.897 1.00 1.00 C ATOM 109 OG SER A 7 -2.602 -1.084 -2.821 1.00 1.00 O ATOM 0 H SER A 7 -2.804 -1.866 0.262 1.00 1.00 H new ATOM 0 HA SER A 7 -1.642 0.590 -0.907 1.00 1.00 H new ATOM 0 HB2 SER A 7 -4.255 -0.817 -1.621 1.00 1.00 H new ATOM 0 HB3 SER A 7 -3.633 0.641 -2.367 1.00 1.00 H new ATOM 0 HG SER A 7 -3.151 -1.257 -3.614 1.00 1.00 H new ATOM 115 N PRO A 8 -3.337 2.114 0.257 1.00 1.00 N ATOM 116 CA PRO A 8 -4.131 2.975 1.103 1.00 1.00 C ATOM 117 C PRO A 8 -5.550 3.082 0.569 1.00 1.00 C ATOM 118 O PRO A 8 -5.767 3.407 -0.603 1.00 1.00 O ATOM 119 CB PRO A 8 -3.412 4.332 1.032 1.00 1.00 C ATOM 120 CG PRO A 8 -2.285 4.152 0.063 1.00 1.00 C ATOM 121 CD PRO A 8 -2.588 2.900 -0.710 1.00 1.00 C ATOM 0 HA PRO A 8 -4.218 2.604 2.124 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -4.091 5.117 0.699 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -3.040 4.628 2.013 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -2.205 5.011 -0.604 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -1.333 4.065 0.586 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -3.173 3.107 -1.606 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -1.680 2.391 -1.032 1.00 1.00 H new ATOM 129 N PHE A 9 -6.493 2.715 1.400 1.00 1.00 N ATOM 130 CA PHE A 9 -7.905 2.770 1.050 1.00 1.00 C ATOM 131 C PHE A 9 -8.366 4.214 0.859 1.00 1.00 C ATOM 132 O PHE A 9 -8.514 4.934 1.867 1.00 1.00 O ATOM 133 CB PHE A 9 -8.739 2.071 2.119 1.00 1.00 C ATOM 134 CG PHE A 9 -8.468 0.598 2.178 1.00 1.00 C ATOM 135 CD1 PHE A 9 -8.662 -0.185 1.055 1.00 1.00 C ATOM 136 CD2 PHE A 9 -8.018 0.002 3.344 1.00 1.00 C ATOM 137 CE1 PHE A 9 -8.416 -1.539 1.089 1.00 1.00 C ATOM 138 CE2 PHE A 9 -7.768 -1.358 3.388 1.00 1.00 C ATOM 139 CZ PHE A 9 -7.966 -2.130 2.256 1.00 1.00 C ATOM 140 OXT PHE A 9 -8.559 4.627 -0.303 1.00 1.00 O ATOM 0 H PHE A 9 -6.311 2.368 2.342 1.00 1.00 H new ATOM 0 HA PHE A 9 -8.046 2.249 0.103 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -8.527 2.516 3.091 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -9.797 2.236 1.917 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -9.011 0.271 0.140 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -7.861 0.604 4.227 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.574 -2.139 0.205 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -7.420 -1.816 4.302 1.00 1.00 H new ATOM 0 HZ PHE A 9 -7.770 -3.192 2.284 1.00 1.00 H new TER 150 PHE A 9