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= -0.0768 X(o=-0.077,f=0.0057) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.731 0.512 -4.100 1.00 0.00 N ATOM 2 CA LEU A 1 -4.096 1.187 -2.823 1.00 0.00 C ATOM 3 C LEU A 1 -3.372 0.509 -1.665 1.00 0.00 C ATOM 4 O LEU A 1 -2.634 1.147 -0.915 1.00 0.00 O ATOM 5 CB LEU A 1 -5.607 1.087 -2.605 1.00 0.00 C ATOM 6 CG LEU A 1 -6.093 2.309 -1.825 1.00 0.00 C ATOM 7 CD1 LEU A 1 -7.620 2.288 -1.744 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.509 2.275 -0.411 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.225 0.974 -4.890 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.704 0.579 -4.247 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.010 -0.489 -4.056 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.804 2.236 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -6.120 1.028 -3.565 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.846 0.175 -2.058 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.768 3.217 -2.333 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.967 3.159 -1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -8.038 2.310 -2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.945 1.380 -1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.855 3.146 0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.835 1.367 0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.420 2.288 -0.466 1.00 0.00 H new ATOM 22 N GLY A 2 -3.593 -0.795 -1.530 1.00 0.00 N ATOM 23 CA GLY A 2 -2.959 -1.558 -0.459 1.00 0.00 C ATOM 24 C GLY A 2 -1.441 -1.530 -0.599 1.00 0.00 C ATOM 25 O GLY A 2 -0.747 -0.837 0.146 1.00 0.00 O ATOM 0 H GLY A 2 -4.200 -1.341 -2.142 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.247 -1.145 0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.312 -2.589 -0.483 1.00 0.00 H new ATOM 29 N ALA A 3 -0.932 -2.293 -1.564 1.00 0.00 N ATOM 30 CA ALA A 3 0.511 -2.354 -1.798 1.00 0.00 C ATOM 31 C ALA A 3 1.229 -2.876 -0.558 1.00 0.00 C ATOM 32 O ALA A 3 0.599 -3.218 0.443 1.00 0.00 O ATOM 33 CB ALA A 3 1.060 -0.968 -2.145 1.00 0.00 C ATOM 0 H ALA A 3 -1.490 -2.873 -2.191 1.00 0.00 H new ATOM 0 HA ALA A 3 0.687 -3.031 -2.634 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.135 -1.034 -2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.572 -0.599 -3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.865 -0.283 -1.320 1.00 0.00 H new ATOM 39 N SER A 4 2.555 -2.932 -0.635 1.00 0.00 N ATOM 40 CA SER A 4 3.352 -3.414 0.489 1.00 0.00 C ATOM 41 C SER A 4 4.479 -2.440 0.796 1.00 0.00 C ATOM 42 O SER A 4 4.903 -1.663 -0.059 1.00 0.00 O ATOM 43 CB SER A 4 3.945 -4.789 0.180 1.00 0.00 C ATOM 44 OG SER A 4 4.355 -4.828 -1.180 1.00 0.00 O ATOM 0 H SER A 4 3.096 -2.653 -1.454 1.00 0.00 H new ATOM 0 HA SER A 4 2.696 -3.494 1.356 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.794 -4.987 0.834 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.207 -5.568 0.372 1.00 0.00 H new ATOM 0 HG SER A 4 4.737 -5.708 -1.381 1.00 0.00 H new ATOM 50 N TRP A 5 4.951 -2.485 2.036 1.00 0.00 N ATOM 51 CA TRP A 5 6.019 -1.599 2.467 1.00 0.00 C ATOM 52 C TRP A 5 7.364 -2.317 2.453 1.00 0.00 C ATOM 53 O TRP A 5 7.450 -3.519 2.704 1.00 0.00 O ATOM 54 CB TRP A 5 5.742 -1.096 3.883 1.00 0.00 C ATOM 55 CG TRP A 5 6.259 0.294 4.031 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.688 1.395 3.496 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.439 0.746 4.746 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.445 2.501 3.843 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.538 2.150 4.615 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.423 0.077 5.490 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.581 2.865 5.206 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.471 0.789 6.085 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.552 2.182 5.945 1.00 0.00 C ATOM 0 H TRP A 5 4.611 -3.123 2.756 1.00 0.00 H new ATOM 0 HA TRP A 5 6.057 -0.759 1.773 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.671 -1.120 4.085 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.218 -1.751 4.612 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.790 1.410 2.897 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.224 3.457 3.564 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.371 -0.996 5.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.638 3.938 5.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.222 0.262 6.655 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.363 2.726 6.407 1.00 0.00 H new ATOM 74 N HIS A 6 8.410 -1.555 2.162 1.00 0.00 N ATOM 75 CA HIS A 6 9.761 -2.099 2.118 1.00 0.00 C ATOM 76 C HIS A 6 10.717 -1.149 2.832 1.00 0.00 C ATOM 77 O HIS A 6 11.423 -1.533 3.766 1.00 0.00 O ATOM 78 CB HIS A 6 10.213 -2.274 0.665 1.00 0.00 C ATOM 79 CG HIS A 6 10.045 -3.711 0.244 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.097 -4.462 -0.256 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.954 -4.544 0.243 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.621 -5.689 -0.535 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.320 -5.793 -0.250 1.00 0.00 N ATOM 0 H HIS A 6 8.349 -0.559 1.953 1.00 0.00 H new ATOM 0 HA HIS A 6 9.767 -3.070 2.614 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.629 -1.624 0.013 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.256 -1.975 0.561 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.963 -4.272 0.574 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.218 -6.492 -0.940 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.723 -6.612 -0.368 1.00 0.00 H new ATOM 91 N ARG A 7 10.720 0.102 2.375 1.00 0.00 N ATOM 92 CA ARG A 7 11.578 1.144 2.953 1.00 0.00 C ATOM 93 C ARG A 7 11.595 2.372 2.033 1.00 0.00 C ATOM 94 O ARG A 7 11.394 2.246 0.825 1.00 0.00 O ATOM 95 CB ARG A 7 13.022 0.646 3.141 1.00 0.00 C ATOM 96 CG ARG A 7 13.266 0.314 4.616 1.00 0.00 C ATOM 97 CD ARG A 7 14.195 -0.895 4.722 1.00 0.00 C ATOM 98 NE ARG A 7 15.570 -0.521 4.383 1.00 0.00 N ATOM 99 CZ ARG A 7 16.540 -1.435 4.229 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.297 -2.715 4.380 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.746 -1.042 3.923 1.00 0.00 N ATOM 0 H ARG A 7 10.136 0.423 1.603 1.00 0.00 H new ATOM 0 HA ARG A 7 11.169 1.405 3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.195 -0.237 2.526 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.726 1.409 2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.708 1.171 5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.319 0.103 5.113 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.161 -1.298 5.734 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.852 -1.684 4.053 1.00 0.00 H new ATOM 0 HE ARG A 7 15.797 0.466 4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.357 -3.031 4.619 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.048 -3.394 4.259 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.944 -0.049 3.803 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.491 -1.728 3.804 1.00 0.00 H new ATOM 115 N PRO A 8 11.837 3.573 2.584 1.00 0.00 N ATOM 116 CA PRO A 8 11.876 4.805 1.778 1.00 0.00 C ATOM 117 C PRO A 8 13.238 5.032 1.133 1.00 0.00 C ATOM 118 O PRO A 8 13.877 6.066 1.328 1.00 0.00 O ATOM 119 CB PRO A 8 11.578 5.877 2.811 1.00 0.00 C ATOM 120 CG PRO A 8 11.973 5.312 4.173 1.00 0.00 C ATOM 121 CD PRO A 8 12.082 3.791 4.027 1.00 0.00 C ATOM 0 HA PRO A 8 11.178 4.786 0.941 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.138 6.787 2.594 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.521 6.143 2.796 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.922 5.734 4.503 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.230 5.572 4.926 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.064 3.427 4.329 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.347 3.273 4.643 1.00 0.00 H new ATOM 129 N ASP A 9 13.668 4.044 0.364 1.00 0.00 N ATOM 130 CA ASP A 9 14.957 4.119 -0.317 1.00 0.00 C ATOM 131 C ASP A 9 15.088 2.985 -1.329 1.00 0.00 C ATOM 132 O ASP A 9 15.655 1.934 -1.036 1.00 0.00 O ATOM 133 CB ASP A 9 16.102 4.020 0.692 1.00 0.00 C ATOM 134 CG ASP A 9 17.346 4.688 0.116 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.689 4.384 -1.015 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.940 5.493 0.815 1.00 0.00 O ATOM 0 H ASP A 9 13.148 3.183 0.194 1.00 0.00 H new ATOM 0 HA ASP A 9 15.011 5.077 -0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.818 4.501 1.628 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.310 2.975 0.921 1.00 0.00 H new ATOM 141 N LYS A 10 14.553 3.214 -2.525 1.00 0.00 N ATOM 142 CA LYS A 10 14.610 2.206 -3.579 1.00 0.00 C ATOM 143 C LYS A 10 15.790 2.474 -4.508 1.00 0.00 C ATOM 144 O LYS A 10 16.155 3.629 -4.651 1.00 0.00 O ATOM 145 CB LYS A 10 13.318 2.214 -4.397 1.00 0.00 C ATOM 146 CG LYS A 10 13.028 0.803 -4.909 1.00 0.00 C ATOM 147 CD LYS A 10 13.629 0.634 -6.306 1.00 0.00 C ATOM 148 CE LYS A 10 14.005 -0.832 -6.526 1.00 0.00 C ATOM 149 NZ LYS A 10 14.153 -1.094 -7.985 1.00 0.00 N ATOM 150 OXT LYS A 10 16.312 1.520 -5.061 1.00 0.00 O ATOM 0 H LYS A 10 14.080 4.079 -2.787 1.00 0.00 H new ATOM 0 HA LYS A 10 14.734 1.231 -3.107 1.00 0.00 H new ATOM 0 HB2 LYS A 10 12.489 2.567 -3.783 1.00 0.00 H new ATOM 0 HB3 LYS A 10 13.410 2.904 -5.235 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.450 0.064 -4.228 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.952 0.630 -4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.913 0.954 -7.063 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.510 1.266 -6.413 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.936 -1.061 -6.008 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.238 -1.482 -6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.409 -2.091 -8.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.254 -0.891 -8.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.900 -0.483 -8.373 1.00 0.00 H new TER 164 LYS A 10