USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 LEU N :NH3+ -108:sc= -0.152 (180deg=-0.49) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0053 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 143:sc= -0.161 (180deg=-0.932) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.383 -9.768 4.218 1.00 0.00 N ATOM 2 CA LEU A 1 -0.581 -9.946 5.340 1.00 0.00 C ATOM 3 C LEU A 1 -1.367 -8.654 5.543 1.00 0.00 C ATOM 4 O LEU A 1 -2.598 -8.653 5.545 1.00 0.00 O ATOM 5 CB LEU A 1 0.187 -10.291 6.626 1.00 0.00 C ATOM 6 CG LEU A 1 0.138 -11.804 6.893 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.314 -12.255 7.075 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.767 -12.562 5.719 1.00 0.00 C ATOM 0 H1 LEU A 1 0.058 -10.310 3.392 1.00 0.00 H new ATOM 0 H2 LEU A 1 0.444 -8.760 3.969 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.321 -10.110 4.509 1.00 0.00 H new ATOM 0 HA LEU A 1 -1.271 -10.756 5.103 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.223 -9.965 6.536 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -0.245 -9.753 7.470 1.00 0.00 H new ATOM 0 HG LEU A 1 0.698 -12.020 7.803 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.341 -13.328 7.264 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.756 -11.727 7.920 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.880 -12.031 6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.729 -13.633 5.915 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.215 -12.341 4.805 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.805 -12.252 5.600 1.00 0.00 H new ATOM 22 N GLY A 2 -0.639 -7.554 5.717 1.00 0.00 N ATOM 23 CA GLY A 2 -1.276 -6.256 5.921 1.00 0.00 C ATOM 24 C GLY A 2 -0.486 -5.152 5.227 1.00 0.00 C ATOM 25 O GLY A 2 0.570 -4.732 5.701 1.00 0.00 O ATOM 0 H GLY A 2 0.381 -7.534 5.721 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.294 -6.280 5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.347 -6.044 6.988 1.00 0.00 H new ATOM 29 N ALA A 3 -1.012 -4.685 4.097 1.00 0.00 N ATOM 30 CA ALA A 3 -0.351 -3.625 3.337 1.00 0.00 C ATOM 31 C ALA A 3 1.040 -4.070 2.894 1.00 0.00 C ATOM 32 O ALA A 3 1.615 -5.005 3.451 1.00 0.00 O ATOM 33 CB ALA A 3 -0.223 -2.358 4.185 1.00 0.00 C ATOM 0 H ALA A 3 -1.885 -5.019 3.690 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.960 -3.414 2.458 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.271 -1.580 3.604 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.215 -2.016 4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.366 -2.575 5.076 1.00 0.00 H new ATOM 39 N SER A 4 1.574 -3.388 1.883 1.00 0.00 N ATOM 40 CA SER A 4 2.900 -3.722 1.371 1.00 0.00 C ATOM 41 C SER A 4 3.868 -2.572 1.607 1.00 0.00 C ATOM 42 O SER A 4 3.628 -1.439 1.191 1.00 0.00 O ATOM 43 CB SER A 4 2.841 -4.028 -0.125 1.00 0.00 C ATOM 44 OG SER A 4 1.783 -3.284 -0.715 1.00 0.00 O ATOM 0 H SER A 4 1.116 -2.611 1.408 1.00 0.00 H new ATOM 0 HA SER A 4 3.250 -4.606 1.904 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.789 -3.772 -0.598 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.684 -5.095 -0.284 1.00 0.00 H new ATOM 0 HG SER A 4 1.743 -3.477 -1.675 1.00 0.00 H new ATOM 50 N TRP A 5 4.963 -2.880 2.292 1.00 0.00 N ATOM 51 CA TRP A 5 5.964 -1.873 2.595 1.00 0.00 C ATOM 52 C TRP A 5 7.375 -2.431 2.455 1.00 0.00 C ATOM 53 O TRP A 5 7.633 -3.603 2.729 1.00 0.00 O ATOM 54 CB TRP A 5 5.773 -1.366 4.025 1.00 0.00 C ATOM 55 CG TRP A 5 5.992 0.106 4.056 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.198 1.007 3.451 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.058 0.853 4.698 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.702 2.276 3.687 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.852 2.231 4.456 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.170 0.472 5.464 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.726 3.198 4.960 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.050 1.438 5.972 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.829 2.800 5.721 1.00 0.00 C ATOM 0 H TRP A 5 5.177 -3.813 2.645 1.00 0.00 H new ATOM 0 HA TRP A 5 5.839 -1.057 1.884 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.769 -1.604 4.377 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.472 -1.864 4.697 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.313 0.779 2.876 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.279 3.136 3.338 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.350 -0.574 5.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.551 4.245 4.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.903 1.132 6.560 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.510 3.540 6.115 1.00 0.00 H new ATOM 74 N HIS A 6 8.286 -1.558 2.045 1.00 0.00 N ATOM 75 CA HIS A 6 9.683 -1.931 1.884 1.00 0.00 C ATOM 76 C HIS A 6 10.546 -1.013 2.745 1.00 0.00 C ATOM 77 O HIS A 6 11.145 -1.448 3.726 1.00 0.00 O ATOM 78 CB HIS A 6 10.108 -1.799 0.419 1.00 0.00 C ATOM 79 CG HIS A 6 10.002 -3.136 -0.262 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.113 -3.922 -0.528 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.924 -3.841 -0.738 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.684 -5.041 -1.137 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.357 -5.043 -1.290 1.00 0.00 N ATOM 0 H HIS A 6 8.081 -0.585 1.818 1.00 0.00 H new ATOM 0 HA HIS A 6 9.812 -2.968 2.194 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.476 -1.070 -0.089 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.132 -1.430 0.359 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.896 -3.513 -0.691 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.333 -5.841 -1.463 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.784 -5.770 -1.719 1.00 0.00 H new ATOM 91 N ARG A 7 10.565 0.271 2.354 1.00 0.00 N ATOM 92 CA ARG A 7 11.313 1.338 3.051 1.00 0.00 C ATOM 93 C ARG A 7 11.760 2.401 2.034 1.00 0.00 C ATOM 94 O ARG A 7 12.121 2.062 0.907 1.00 0.00 O ATOM 95 CB ARG A 7 12.565 0.830 3.785 1.00 0.00 C ATOM 96 CG ARG A 7 12.217 0.524 5.244 1.00 0.00 C ATOM 97 CD ARG A 7 13.089 -0.629 5.743 1.00 0.00 C ATOM 98 NE ARG A 7 14.509 -0.317 5.563 1.00 0.00 N ATOM 99 CZ ARG A 7 15.473 -1.206 5.840 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.187 -2.405 6.288 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.721 -0.872 5.657 1.00 0.00 N ATOM 0 H ARG A 7 10.056 0.605 1.535 1.00 0.00 H new ATOM 0 HA ARG A 7 10.632 1.749 3.797 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.947 -0.066 3.296 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.355 1.579 3.739 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.377 1.409 5.861 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.163 0.261 5.331 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.883 -0.818 6.797 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.840 -1.541 5.201 1.00 0.00 H new ATOM 0 HE ARG A 7 14.772 0.605 5.216 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.215 -2.677 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.937 -3.065 6.492 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.954 0.057 5.307 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.463 -1.540 5.864 1.00 0.00 H new ATOM 115 N PRO A 8 11.754 3.694 2.410 1.00 0.00 N ATOM 116 CA PRO A 8 12.177 4.774 1.499 1.00 0.00 C ATOM 117 C PRO A 8 13.678 5.031 1.561 1.00 0.00 C ATOM 118 O PRO A 8 14.127 6.161 1.756 1.00 0.00 O ATOM 119 CB PRO A 8 11.409 5.965 2.044 1.00 0.00 C ATOM 120 CG PRO A 8 11.106 5.674 3.512 1.00 0.00 C ATOM 121 CD PRO A 8 11.327 4.175 3.741 1.00 0.00 C ATOM 0 HA PRO A 8 11.979 4.547 0.452 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.996 6.878 1.946 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.487 6.117 1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.756 6.261 4.161 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.080 5.951 3.754 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.088 3.991 4.500 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.416 3.679 4.076 1.00 0.00 H new ATOM 129 N ASP A 9 14.444 3.964 1.398 1.00 0.00 N ATOM 130 CA ASP A 9 15.901 4.065 1.441 1.00 0.00 C ATOM 131 C ASP A 9 16.463 4.339 0.051 1.00 0.00 C ATOM 132 O ASP A 9 15.780 4.166 -0.959 1.00 0.00 O ATOM 133 CB ASP A 9 16.512 2.770 1.979 1.00 0.00 C ATOM 134 CG ASP A 9 16.002 1.586 1.165 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.454 1.425 0.043 1.00 0.00 O ATOM 136 OD2 ASP A 9 15.164 0.858 1.672 1.00 0.00 O ATOM 0 H ASP A 9 14.088 3.022 1.236 1.00 0.00 H new ATOM 0 HA ASP A 9 16.158 4.892 2.103 1.00 0.00 H new ATOM 0 HB2 ASP A 9 17.600 2.820 1.925 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.250 2.642 3.029 1.00 0.00 H new ATOM 141 N LYS A 10 17.721 4.770 0.013 1.00 0.00 N ATOM 142 CA LYS A 10 18.379 5.069 -1.255 1.00 0.00 C ATOM 143 C LYS A 10 19.480 4.052 -1.536 1.00 0.00 C ATOM 144 O LYS A 10 20.530 4.162 -0.925 1.00 0.00 O ATOM 145 CB LYS A 10 18.990 6.471 -1.222 1.00 0.00 C ATOM 146 CG LYS A 10 17.874 7.515 -1.128 1.00 0.00 C ATOM 147 CD LYS A 10 18.326 8.674 -0.236 1.00 0.00 C ATOM 148 CE LYS A 10 19.488 9.411 -0.905 1.00 0.00 C ATOM 149 NZ LYS A 10 19.060 9.896 -2.247 1.00 0.00 N ATOM 150 OXT LYS A 10 19.257 3.179 -2.359 1.00 0.00 O ATOM 0 H LYS A 10 18.301 4.919 0.839 1.00 0.00 H new ATOM 0 HA LYS A 10 17.629 5.019 -2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 10 19.663 6.565 -0.370 1.00 0.00 H new ATOM 0 HB3 LYS A 10 19.586 6.640 -2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.624 7.885 -2.122 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.971 7.061 -0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.496 9.360 -0.065 1.00 0.00 H new ATOM 0 HD3 LYS A 10 18.634 8.297 0.739 1.00 0.00 H new ATOM 0 HE2 LYS A 10 19.804 10.251 -0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 10 20.346 8.746 -1.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 19.488 10.826 -2.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 19.369 9.221 -2.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.024 9.981 -2.271 1.00 0.00 H new TER 164 LYS A 10