USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 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+ -123:sc= -0.156 (180deg=-0.998) USER MOD Single : A 4 SER OG : rot 180:sc= 0.115 USER MOD Single : A 6 HIS : no HD1:sc= -0.671 X(o=-0.67,f=-0.18) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.321 -9.477 7.760 1.00 0.00 N ATOM 2 CA LEU A 1 -2.822 -8.084 7.581 1.00 0.00 C ATOM 3 C LEU A 1 -1.441 -8.119 6.936 1.00 0.00 C ATOM 4 O LEU A 1 -0.807 -9.171 6.848 1.00 0.00 O ATOM 5 CB LEU A 1 -2.731 -7.396 8.946 1.00 0.00 C ATOM 6 CG LEU A 1 -4.134 -7.237 9.533 1.00 0.00 C ATOM 7 CD1 LEU A 1 -4.051 -7.215 11.059 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.745 -5.925 9.036 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.234 -9.584 7.274 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.634 -10.146 7.358 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.443 -9.674 8.774 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.508 -7.531 6.940 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -2.108 -7.984 9.620 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -2.256 -6.420 8.842 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.758 -8.073 9.217 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.052 -7.102 11.476 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.614 -8.149 11.413 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.428 -6.379 11.377 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.745 -5.809 9.453 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.120 -5.090 9.353 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.805 -5.941 7.948 1.00 0.00 H new ATOM 22 N GLY A 2 -0.981 -6.955 6.489 1.00 0.00 N ATOM 23 CA GLY A 2 0.331 -6.859 5.851 1.00 0.00 C ATOM 24 C GLY A 2 0.356 -5.730 4.828 1.00 0.00 C ATOM 25 O GLY A 2 0.353 -5.967 3.620 1.00 0.00 O ATOM 0 H GLY A 2 -1.489 -6.073 6.554 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.096 -6.687 6.608 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.573 -7.803 5.363 1.00 0.00 H new ATOM 29 N ALA A 3 0.382 -4.496 5.325 1.00 0.00 N ATOM 30 CA ALA A 3 0.411 -3.331 4.446 1.00 0.00 C ATOM 31 C ALA A 3 1.673 -3.343 3.590 1.00 0.00 C ATOM 32 O ALA A 3 2.737 -3.777 4.033 1.00 0.00 O ATOM 33 CB ALA A 3 0.374 -2.040 5.265 1.00 0.00 C ATOM 0 H ALA A 3 0.384 -4.278 6.321 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.466 -3.374 3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.396 -1.182 4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.539 -2.012 5.859 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.239 -2.005 5.928 1.00 0.00 H new ATOM 39 N SER A 4 1.543 -2.865 2.356 1.00 0.00 N ATOM 40 CA SER A 4 2.681 -2.828 1.442 1.00 0.00 C ATOM 41 C SER A 4 3.743 -1.868 1.949 1.00 0.00 C ATOM 42 O SER A 4 3.465 -0.708 2.255 1.00 0.00 O ATOM 43 CB SER A 4 2.242 -2.396 0.038 1.00 0.00 C ATOM 44 OG SER A 4 1.014 -1.684 0.123 1.00 0.00 O ATOM 0 H SER A 4 0.672 -2.502 1.969 1.00 0.00 H new ATOM 0 HA SER A 4 3.096 -3.835 1.392 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.008 -1.768 -0.417 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.124 -3.270 -0.603 1.00 0.00 H new ATOM 0 HG SER A 4 0.734 -1.406 -0.774 1.00 0.00 H new ATOM 50 N TRP A 5 4.970 -2.369 2.030 1.00 0.00 N ATOM 51 CA TRP A 5 6.077 -1.556 2.495 1.00 0.00 C ATOM 52 C TRP A 5 7.395 -2.316 2.450 1.00 0.00 C ATOM 53 O TRP A 5 7.458 -3.518 2.703 1.00 0.00 O ATOM 54 CB TRP A 5 5.832 -1.088 3.930 1.00 0.00 C ATOM 55 CG TRP A 5 6.294 0.318 4.052 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.724 1.356 3.420 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.413 0.848 4.809 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.413 2.513 3.753 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.468 2.247 4.611 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.371 0.256 5.645 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.447 3.032 5.226 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.356 1.039 6.264 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.394 2.424 6.056 1.00 0.00 C ATOM 0 H TRP A 5 5.218 -3.327 1.781 1.00 0.00 H new ATOM 0 HA TRP A 5 6.143 -0.698 1.826 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.773 -1.162 4.177 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.368 -1.725 4.633 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.870 1.300 2.761 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.173 3.443 3.409 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.350 -0.811 5.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.472 4.099 5.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.089 0.572 6.905 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.154 3.022 6.536 1.00 0.00 H new ATOM 74 N HIS A 6 8.450 -1.572 2.145 1.00 0.00 N ATOM 75 CA HIS A 6 9.794 -2.129 2.082 1.00 0.00 C ATOM 76 C HIS A 6 10.755 -1.185 2.802 1.00 0.00 C ATOM 77 O HIS A 6 11.517 -1.594 3.678 1.00 0.00 O ATOM 78 CB HIS A 6 10.237 -2.298 0.623 1.00 0.00 C ATOM 79 CG HIS A 6 10.162 -3.748 0.223 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.752 -4.226 -0.937 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.569 -4.837 0.817 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.504 -5.546 -1.004 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.787 -5.970 0.040 1.00 0.00 N ATOM 0 H HIS A 6 8.399 -0.575 1.936 1.00 0.00 H new ATOM 0 HA HIS A 6 9.800 -3.108 2.562 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.601 -1.700 -0.030 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.256 -1.931 0.500 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.018 -4.816 1.746 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.844 -6.186 -1.805 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.468 -6.920 0.227 1.00 0.00 H new ATOM 91 N ARG A 7 10.684 0.093 2.416 1.00 0.00 N ATOM 92 CA ARG A 7 11.519 1.153 3.002 1.00 0.00 C ATOM 93 C ARG A 7 11.569 2.354 2.050 1.00 0.00 C ATOM 94 O ARG A 7 11.424 2.193 0.838 1.00 0.00 O ATOM 95 CB ARG A 7 12.960 0.679 3.270 1.00 0.00 C ATOM 96 CG ARG A 7 13.134 0.396 4.765 1.00 0.00 C ATOM 97 CD ARG A 7 14.228 -0.655 4.963 1.00 0.00 C ATOM 98 NE ARG A 7 15.543 -0.018 5.072 1.00 0.00 N ATOM 99 CZ ARG A 7 16.683 -0.715 4.965 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.673 -2.010 4.760 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.826 -0.093 5.069 1.00 0.00 N ATOM 0 H ARG A 7 10.048 0.424 1.690 1.00 0.00 H new ATOM 0 HA ARG A 7 11.068 1.429 3.955 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.172 -0.220 2.692 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.671 1.440 2.948 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.397 1.314 5.291 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.195 0.043 5.191 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.024 -1.235 5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.225 -1.353 4.126 1.00 0.00 H new ATOM 0 HE ARG A 7 15.593 0.988 5.234 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.786 -2.507 4.679 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.552 -2.521 4.682 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.846 0.914 5.230 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.699 -0.614 4.989 1.00 0.00 H new ATOM 115 N PRO A 8 11.778 3.572 2.577 1.00 0.00 N ATOM 116 CA PRO A 8 11.846 4.782 1.739 1.00 0.00 C ATOM 117 C PRO A 8 13.229 4.998 1.136 1.00 0.00 C ATOM 118 O PRO A 8 13.850 6.047 1.313 1.00 0.00 O ATOM 119 CB PRO A 8 11.511 5.882 2.732 1.00 0.00 C ATOM 120 CG PRO A 8 11.857 5.355 4.122 1.00 0.00 C ATOM 121 CD PRO A 8 11.954 3.829 4.024 1.00 0.00 C ATOM 0 HA PRO A 8 11.179 4.736 0.878 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.079 6.786 2.511 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.455 6.146 2.672 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.800 5.778 4.469 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.093 5.645 4.843 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.915 3.463 4.384 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.183 3.337 4.617 1.00 0.00 H new ATOM 129 N ASP A 9 13.697 3.986 0.419 1.00 0.00 N ATOM 130 CA ASP A 9 15.009 4.053 -0.218 1.00 0.00 C ATOM 131 C ASP A 9 14.957 3.423 -1.607 1.00 0.00 C ATOM 132 O ASP A 9 14.212 2.474 -1.846 1.00 0.00 O ATOM 133 CB ASP A 9 16.051 3.317 0.625 1.00 0.00 C ATOM 134 CG ASP A 9 17.420 3.952 0.410 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.476 5.164 0.284 1.00 0.00 O ATOM 136 OD2 ASP A 9 18.394 3.217 0.374 1.00 0.00 O ATOM 0 H ASP A 9 13.193 3.113 0.263 1.00 0.00 H new ATOM 0 HA ASP A 9 15.290 5.103 -0.304 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.779 3.362 1.680 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.080 2.263 0.348 1.00 0.00 H new ATOM 141 N LYS A 10 15.760 3.964 -2.520 1.00 0.00 N ATOM 142 CA LYS A 10 15.801 3.451 -3.884 1.00 0.00 C ATOM 143 C LYS A 10 16.309 2.013 -3.899 1.00 0.00 C ATOM 144 O LYS A 10 16.557 1.505 -4.981 1.00 0.00 O ATOM 145 CB LYS A 10 16.722 4.317 -4.750 1.00 0.00 C ATOM 146 CG LYS A 10 18.082 4.500 -4.058 1.00 0.00 C ATOM 147 CD LYS A 10 18.275 5.969 -3.667 1.00 0.00 C ATOM 148 CE LYS A 10 19.036 6.697 -4.777 1.00 0.00 C ATOM 149 NZ LYS A 10 19.892 7.760 -4.178 1.00 0.00 N ATOM 150 OXT LYS A 10 16.441 1.441 -2.830 1.00 0.00 O ATOM 0 H LYS A 10 16.385 4.750 -2.341 1.00 0.00 H new ATOM 0 HA LYS A 10 14.789 3.480 -4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.862 3.850 -5.725 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.261 5.289 -4.925 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.136 3.868 -3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.884 4.184 -4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.307 6.443 -3.504 1.00 0.00 H new ATOM 0 HD3 LYS A 10 18.826 6.037 -2.729 1.00 0.00 H new ATOM 0 HE2 LYS A 10 19.651 5.991 -5.334 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.334 7.137 -5.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 20.409 8.255 -4.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 19.294 8.439 -3.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 20.570 7.329 -3.518 1.00 0.00 H new TER 164 LYS A 10