USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.468 X(o=-0.47,f=-0.28) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.684 0.545 -4.888 1.00 0.00 N ATOM 2 CA LEU A 1 -5.244 0.759 -3.524 1.00 0.00 C ATOM 3 C LEU A 1 -4.725 -0.326 -2.586 1.00 0.00 C ATOM 4 O LEU A 1 -5.313 -1.401 -2.469 1.00 0.00 O ATOM 5 CB LEU A 1 -6.773 0.691 -3.583 1.00 0.00 C ATOM 6 CG LEU A 1 -7.365 1.603 -2.508 1.00 0.00 C ATOM 7 CD1 LEU A 1 -7.338 3.052 -2.995 1.00 0.00 C ATOM 8 CD2 LEU A 1 -8.813 1.188 -2.230 1.00 0.00 C ATOM 0 H1 LEU A 1 -5.037 1.284 -5.528 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.646 0.589 -4.848 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.977 -0.388 -5.241 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.937 1.738 -3.155 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.124 0.997 -4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.108 -0.335 -3.430 1.00 0.00 H new ATOM 0 HG LEU A 1 -6.777 1.516 -1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.760 3.701 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.309 3.349 -3.196 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.926 3.140 -3.909 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -9.237 1.837 -1.464 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -9.399 1.276 -3.145 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -8.835 0.155 -1.883 1.00 0.00 H new ATOM 22 N GLY A 2 -3.612 -0.031 -1.918 1.00 0.00 N ATOM 23 CA GLY A 2 -3.017 -0.988 -0.989 1.00 0.00 C ATOM 24 C GLY A 2 -1.500 -0.832 -0.951 1.00 0.00 C ATOM 25 O GLY A 2 -0.953 -0.158 -0.079 1.00 0.00 O ATOM 0 H GLY A 2 -3.109 0.852 -2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.428 -0.837 0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.276 -2.003 -1.290 1.00 0.00 H new ATOM 29 N ALA A 3 -0.827 -1.465 -1.910 1.00 0.00 N ATOM 30 CA ALA A 3 0.630 -1.395 -1.984 1.00 0.00 C ATOM 31 C ALA A 3 1.260 -1.972 -0.720 1.00 0.00 C ATOM 32 O ALA A 3 0.602 -2.116 0.309 1.00 0.00 O ATOM 33 CB ALA A 3 1.093 0.055 -2.150 1.00 0.00 C ATOM 0 H ALA A 3 -1.263 -2.027 -2.641 1.00 0.00 H new ATOM 0 HA ALA A 3 0.946 -1.979 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.181 0.086 -2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.673 0.468 -3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.755 0.645 -1.298 1.00 0.00 H new ATOM 39 N SER A 4 2.546 -2.300 -0.813 1.00 0.00 N ATOM 40 CA SER A 4 3.265 -2.861 0.327 1.00 0.00 C ATOM 41 C SER A 4 4.502 -2.033 0.631 1.00 0.00 C ATOM 42 O SER A 4 5.033 -1.335 -0.234 1.00 0.00 O ATOM 43 CB SER A 4 3.684 -4.304 0.045 1.00 0.00 C ATOM 44 OG SER A 4 2.772 -4.885 -0.877 1.00 0.00 O ATOM 0 H SER A 4 3.107 -2.188 -1.657 1.00 0.00 H new ATOM 0 HA SER A 4 2.595 -2.845 1.187 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.695 -4.329 -0.361 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.698 -4.878 0.971 1.00 0.00 H new ATOM 0 HG SER A 4 3.038 -5.810 -1.062 1.00 0.00 H new ATOM 50 N TRP A 5 4.948 -2.109 1.877 1.00 0.00 N ATOM 51 CA TRP A 5 6.116 -1.354 2.303 1.00 0.00 C ATOM 52 C TRP A 5 7.375 -2.211 2.244 1.00 0.00 C ATOM 53 O TRP A 5 7.321 -3.422 2.037 1.00 0.00 O ATOM 54 CB TRP A 5 5.925 -0.850 3.733 1.00 0.00 C ATOM 55 CG TRP A 5 6.624 0.457 3.892 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.216 1.623 3.348 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.845 0.746 4.625 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.113 2.617 3.703 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.135 2.123 4.492 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.717 -0.048 5.386 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.258 2.693 5.096 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.845 0.520 5.994 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.117 1.887 5.850 1.00 0.00 C ATOM 0 H TRP A 5 4.522 -2.682 2.605 1.00 0.00 H new ATOM 0 HA TRP A 5 6.231 -0.509 1.624 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.863 -0.737 3.952 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.321 -1.576 4.443 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.336 1.759 2.737 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.030 3.593 3.418 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.518 -1.103 5.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.461 3.748 4.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.509 -0.100 6.578 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.989 2.318 6.321 1.00 0.00 H new ATOM 74 N HIS A 6 8.511 -1.550 2.434 1.00 0.00 N ATOM 75 CA HIS A 6 9.802 -2.222 2.411 1.00 0.00 C ATOM 76 C HIS A 6 10.885 -1.265 2.898 1.00 0.00 C ATOM 77 O HIS A 6 11.745 -1.630 3.697 1.00 0.00 O ATOM 78 CB HIS A 6 10.130 -2.694 0.985 1.00 0.00 C ATOM 79 CG HIS A 6 10.427 -4.169 0.993 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.331 -4.751 0.117 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.943 -5.192 1.767 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.361 -6.070 0.385 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.533 -6.392 1.382 1.00 0.00 N ATOM 0 H HIS A 6 8.563 -0.546 2.606 1.00 0.00 H new ATOM 0 HA HIS A 6 9.761 -3.090 3.069 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.291 -2.486 0.321 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.987 -2.143 0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.214 -5.083 2.556 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.980 -6.781 -0.142 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.368 -7.318 1.776 1.00 0.00 H new ATOM 91 N ARG A 7 10.819 -0.031 2.406 1.00 0.00 N ATOM 92 CA ARG A 7 11.787 0.992 2.793 1.00 0.00 C ATOM 93 C ARG A 7 11.478 2.309 2.075 1.00 0.00 C ATOM 94 O ARG A 7 10.822 2.311 1.033 1.00 0.00 O ATOM 95 CB ARG A 7 13.216 0.546 2.445 1.00 0.00 C ATOM 96 CG ARG A 7 13.979 0.222 3.731 1.00 0.00 C ATOM 97 CD ARG A 7 15.100 -0.774 3.429 1.00 0.00 C ATOM 98 NE ARG A 7 16.232 -0.570 4.337 1.00 0.00 N ATOM 99 CZ ARG A 7 16.191 -0.950 5.622 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.126 -1.523 6.129 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.231 -0.744 6.384 1.00 0.00 N ATOM 0 H ARG A 7 10.111 0.284 1.743 1.00 0.00 H new ATOM 0 HA ARG A 7 11.714 1.139 3.871 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.187 -0.330 1.797 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.730 1.334 1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.395 1.134 4.158 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.299 -0.196 4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.725 -1.793 3.530 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.430 -0.656 2.397 1.00 0.00 H new ATOM 0 HE ARG A 7 17.078 -0.125 3.980 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.308 -1.687 5.543 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.116 -1.804 7.109 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.064 -0.298 6.000 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.210 -1.029 7.363 1.00 0.00 H new ATOM 115 N PRO A 8 11.947 3.446 2.615 1.00 0.00 N ATOM 116 CA PRO A 8 11.706 4.760 1.996 1.00 0.00 C ATOM 117 C PRO A 8 12.690 5.061 0.872 1.00 0.00 C ATOM 118 O PRO A 8 13.413 6.057 0.900 1.00 0.00 O ATOM 119 CB PRO A 8 11.905 5.710 3.164 1.00 0.00 C ATOM 120 CG PRO A 8 12.798 5.000 4.176 1.00 0.00 C ATOM 121 CD PRO A 8 12.741 3.501 3.865 1.00 0.00 C ATOM 0 HA PRO A 8 10.726 4.832 1.525 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.366 6.639 2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.947 5.973 3.614 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.822 5.367 4.108 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.456 5.194 5.193 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.737 3.080 3.729 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.265 2.940 4.670 1.00 0.00 H new ATOM 129 N ASP A 9 12.704 4.175 -0.115 1.00 0.00 N ATOM 130 CA ASP A 9 13.598 4.323 -1.264 1.00 0.00 C ATOM 131 C ASP A 9 15.056 4.226 -0.818 1.00 0.00 C ATOM 132 O ASP A 9 15.806 5.203 -0.854 1.00 0.00 O ATOM 133 CB ASP A 9 13.367 5.668 -1.965 1.00 0.00 C ATOM 134 CG ASP A 9 13.937 5.608 -3.378 1.00 0.00 C ATOM 135 OD1 ASP A 9 13.336 4.950 -4.211 1.00 0.00 O ATOM 136 OD2 ASP A 9 14.967 6.221 -3.607 1.00 0.00 O ATOM 0 H ASP A 9 12.109 3.347 -0.147 1.00 0.00 H new ATOM 0 HA ASP A 9 13.380 3.518 -1.965 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.301 5.894 -2.000 1.00 0.00 H new ATOM 0 HB3 ASP A 9 13.844 6.470 -1.402 1.00 0.00 H new ATOM 141 N LYS A 10 15.447 3.027 -0.395 1.00 0.00 N ATOM 142 CA LYS A 10 16.813 2.795 0.060 1.00 0.00 C ATOM 143 C LYS A 10 17.807 3.065 -1.067 1.00 0.00 C ATOM 144 O LYS A 10 18.981 2.795 -0.872 1.00 0.00 O ATOM 145 CB LYS A 10 16.969 1.349 0.539 1.00 0.00 C ATOM 146 CG LYS A 10 16.588 0.384 -0.588 1.00 0.00 C ATOM 147 CD LYS A 10 16.850 -1.055 -0.140 1.00 0.00 C ATOM 148 CE LYS A 10 16.978 -1.956 -1.370 1.00 0.00 C ATOM 149 NZ LYS A 10 16.652 -3.362 -0.994 1.00 0.00 N ATOM 150 OXT LYS A 10 17.379 3.535 -2.108 1.00 0.00 O ATOM 0 H LYS A 10 14.842 2.207 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 10 17.019 3.476 0.886 1.00 0.00 H new ATOM 0 HB2 LYS A 10 17.998 1.169 0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.336 1.174 1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.537 0.509 -0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 10 17.167 0.608 -1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.762 -1.102 0.455 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.036 -1.403 0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.305 -1.613 -2.156 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.990 -1.901 -1.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.739 -3.974 -1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.311 -3.686 -0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.678 -3.408 -0.632 1.00 0.00 H new TER 164 LYS A 10