USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (2 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 Set 1.1: A 1 HIS : no HD1:sc= -1.76! C(o=-0.28!,f=-2.8!) USER MOD Set 1.2: A 1 HIS N :NH3+ -110:sc= 1.01 (180deg=0) USER MOD Set 1.3: A 5 THR OG1 : rot -140:sc= 0.475 USER MOD Single : A 7 THR OG1 : rot 76:sc= 0.869 USER MOD Single : A 8 SER OG : rot 72:sc= 0.601 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.515 -9.658 2.393 1.00 0.00 N ATOM 2 CA HIS A 1 8.617 -8.947 3.344 1.00 0.00 C ATOM 3 C HIS A 1 7.151 -9.287 3.116 1.00 0.00 C ATOM 4 O HIS A 1 6.743 -9.659 2.014 1.00 0.00 O ATOM 5 CB HIS A 1 8.836 -7.432 3.242 1.00 0.00 C ATOM 6 CG HIS A 1 8.774 -6.877 1.848 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.713 -7.157 0.874 1.00 0.00 N ATOM 8 CD2 HIS A 1 7.878 -6.045 1.270 1.00 0.00 C ATOM 9 CE1 HIS A 1 9.395 -6.520 -0.238 1.00 0.00 C ATOM 10 NE2 HIS A 1 8.286 -5.838 -0.025 1.00 0.00 N ATOM 0 H1 HIS A 1 10.061 -10.380 2.905 1.00 0.00 H new ATOM 0 H2 HIS A 1 8.945 -10.116 1.653 1.00 0.00 H new ATOM 0 H3 HIS A 1 10.167 -8.976 1.955 1.00 0.00 H new ATOM 0 HA HIS A 1 8.872 -9.284 4.349 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.085 -6.929 3.851 1.00 0.00 H new ATOM 0 HB3 HIS A 1 9.809 -7.190 3.671 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.003 -5.621 1.740 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.949 -6.552 -1.165 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.809 -5.252 -0.711 1.00 0.00 H new ATOM 21 N ALA A 2 6.373 -9.161 4.184 1.00 0.00 N ATOM 22 CA ALA A 2 4.943 -9.458 4.148 1.00 0.00 C ATOM 23 C ALA A 2 4.162 -8.430 3.334 1.00 0.00 C ATOM 24 O ALA A 2 4.407 -7.226 3.437 1.00 0.00 O ATOM 25 CB ALA A 2 4.385 -9.534 5.559 1.00 0.00 C ATOM 0 H ALA A 2 6.711 -8.852 5.095 1.00 0.00 H new ATOM 0 HA ALA A 2 4.826 -10.424 3.657 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.319 -9.756 5.517 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.898 -10.321 6.111 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.537 -8.579 6.062 1.00 0.00 H new ATOM 31 N GLU A 3 3.213 -8.930 2.536 1.00 0.00 N ATOM 32 CA GLU A 3 2.349 -8.099 1.687 1.00 0.00 C ATOM 33 C GLU A 3 3.094 -7.548 0.471 1.00 0.00 C ATOM 34 O GLU A 3 2.653 -7.734 -0.665 1.00 0.00 O ATOM 35 CB GLU A 3 1.731 -6.949 2.496 1.00 0.00 C ATOM 36 CG GLU A 3 0.775 -6.076 1.693 1.00 0.00 C ATOM 37 CD GLU A 3 -0.374 -6.861 1.085 1.00 0.00 C ATOM 38 OE1 GLU A 3 -1.174 -7.438 1.852 1.00 0.00 O ATOM 39 OE2 GLU A 3 -0.471 -6.902 -0.160 1.00 0.00 O ATOM 0 H GLU A 3 3.020 -9.929 2.460 1.00 0.00 H new ATOM 0 HA GLU A 3 1.550 -8.744 1.320 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.198 -7.364 3.351 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.532 -6.325 2.893 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.373 -5.296 2.340 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.328 -5.577 0.898 1.00 0.00 H new ATOM 46 N GLY A 4 4.216 -6.873 0.710 1.00 0.00 N ATOM 47 CA GLY A 4 4.995 -6.307 -0.379 1.00 0.00 C ATOM 48 C GLY A 4 5.507 -7.362 -1.342 1.00 0.00 C ATOM 49 O GLY A 4 5.385 -7.207 -2.558 1.00 0.00 O ATOM 0 H GLY A 4 4.600 -6.708 1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.382 -5.590 -0.925 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.840 -5.756 0.033 1.00 0.00 H new ATOM 53 N THR A 5 6.072 -8.443 -0.799 1.00 0.00 N ATOM 54 CA THR A 5 6.593 -9.530 -1.626 1.00 0.00 C ATOM 55 C THR A 5 5.455 -10.332 -2.247 1.00 0.00 C ATOM 56 O THR A 5 5.515 -10.697 -3.421 1.00 0.00 O ATOM 57 CB THR A 5 7.509 -10.477 -0.823 1.00 0.00 C ATOM 58 OG1 THR A 5 8.616 -9.745 -0.281 1.00 0.00 O ATOM 59 CG2 THR A 5 8.030 -11.611 -1.699 1.00 0.00 C ATOM 0 H THR A 5 6.179 -8.587 0.205 1.00 0.00 H new ATOM 0 HA THR A 5 7.186 -9.069 -2.416 1.00 0.00 H new ATOM 0 HB THR A 5 6.921 -10.907 -0.012 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.431 -10.284 -0.352 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.673 -12.262 -1.107 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.190 -12.186 -2.088 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.601 -11.196 -2.530 1.00 0.00 H new ATOM 67 N PHE A 6 4.412 -10.587 -1.457 1.00 0.00 N ATOM 68 CA PHE A 6 3.249 -11.330 -1.935 1.00 0.00 C ATOM 69 C PHE A 6 2.681 -10.682 -3.197 1.00 0.00 C ATOM 70 O PHE A 6 2.322 -11.372 -4.153 1.00 0.00 O ATOM 71 CB PHE A 6 2.167 -11.397 -0.851 1.00 0.00 C ATOM 72 CG PHE A 6 2.487 -12.333 0.288 1.00 0.00 C ATOM 73 CD1 PHE A 6 3.591 -12.121 1.102 1.00 0.00 C ATOM 74 CD2 PHE A 6 1.678 -13.431 0.540 1.00 0.00 C ATOM 75 CE1 PHE A 6 3.879 -12.982 2.143 1.00 0.00 C ATOM 76 CE2 PHE A 6 1.963 -14.295 1.581 1.00 0.00 C ATOM 77 CZ PHE A 6 3.064 -14.070 2.383 1.00 0.00 C ATOM 0 H PHE A 6 4.350 -10.289 -0.483 1.00 0.00 H new ATOM 0 HA PHE A 6 3.570 -12.344 -2.173 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.009 -10.396 -0.450 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.229 -11.709 -1.309 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.233 -11.272 0.919 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.816 -13.613 -0.084 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.741 -12.804 2.769 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.324 -15.146 1.767 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.287 -14.744 3.197 1.00 0.00 H new ATOM 87 N THR A 7 2.616 -9.350 -3.192 1.00 0.00 N ATOM 88 CA THR A 7 2.108 -8.591 -4.331 1.00 0.00 C ATOM 89 C THR A 7 3.050 -8.693 -5.531 1.00 0.00 C ATOM 90 O THR A 7 2.605 -8.866 -6.662 1.00 0.00 O ATOM 91 CB THR A 7 1.917 -7.103 -3.968 1.00 0.00 C ATOM 92 OG1 THR A 7 1.009 -6.977 -2.864 1.00 0.00 O ATOM 93 CG2 THR A 7 1.387 -6.308 -5.155 1.00 0.00 C ATOM 0 H THR A 7 2.912 -8.773 -2.405 1.00 0.00 H new ATOM 0 HA THR A 7 1.143 -9.024 -4.596 1.00 0.00 H new ATOM 0 HB THR A 7 2.891 -6.700 -3.690 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.469 -7.218 -2.033 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.263 -5.264 -4.867 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.093 -6.375 -5.982 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.425 -6.715 -5.465 1.00 0.00 H new ATOM 101 N SER A 8 4.351 -8.574 -5.273 1.00 0.00 N ATOM 102 CA SER A 8 5.362 -8.640 -6.331 1.00 0.00 C ATOM 103 C SER A 8 5.297 -9.961 -7.104 1.00 0.00 C ATOM 104 O SER A 8 5.382 -9.969 -8.333 1.00 0.00 O ATOM 105 CB SER A 8 6.762 -8.457 -5.737 1.00 0.00 C ATOM 106 OG SER A 8 6.887 -7.197 -5.099 1.00 0.00 O ATOM 0 H SER A 8 4.732 -8.431 -4.338 1.00 0.00 H new ATOM 0 HA SER A 8 5.152 -7.832 -7.032 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.962 -9.253 -5.019 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.509 -8.544 -6.526 1.00 0.00 H new ATOM 0 HG SER A 8 6.372 -7.200 -4.265 1.00 0.00 H new ATOM 112 N ASP A 9 5.160 -11.073 -6.379 1.00 0.00 N ATOM 113 CA ASP A 9 5.099 -12.398 -7.001 1.00 0.00 C ATOM 114 C ASP A 9 3.803 -12.608 -7.789 1.00 0.00 C ATOM 115 O ASP A 9 3.838 -13.062 -8.934 1.00 0.00 O ATOM 116 CB ASP A 9 5.244 -13.495 -5.939 1.00 0.00 C ATOM 117 CG ASP A 9 6.644 -13.564 -5.350 1.00 0.00 C ATOM 118 OD1 ASP A 9 7.092 -12.564 -4.749 1.00 0.00 O ATOM 119 OD2 ASP A 9 7.292 -14.622 -5.490 1.00 0.00 O ATOM 0 H ASP A 9 5.089 -11.083 -5.362 1.00 0.00 H new ATOM 0 HA ASP A 9 5.929 -12.459 -7.705 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.526 -13.316 -5.138 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.993 -14.459 -6.382 1.00 0.00 H new ATOM 124 N PHE A 10 2.663 -12.293 -7.169 1.00 0.00 N ATOM 125 CA PHE A 10 1.360 -12.469 -7.818 1.00 0.00 C ATOM 126 C PHE A 10 1.110 -11.421 -8.902 1.00 0.00 C ATOM 127 O PHE A 10 0.829 -11.766 -10.051 1.00 0.00 O ATOM 128 CB PHE A 10 0.232 -12.425 -6.780 1.00 0.00 C ATOM 129 CG PHE A 10 0.123 -13.671 -5.939 1.00 0.00 C ATOM 130 CD1 PHE A 10 1.237 -14.208 -5.309 1.00 0.00 C ATOM 131 CD2 PHE A 10 -1.098 -14.308 -5.784 1.00 0.00 C ATOM 132 CE1 PHE A 10 1.132 -15.353 -4.542 1.00 0.00 C ATOM 133 CE2 PHE A 10 -1.208 -15.452 -5.018 1.00 0.00 C ATOM 134 CZ PHE A 10 -0.092 -15.975 -4.397 1.00 0.00 C ATOM 0 H PHE A 10 2.615 -11.916 -6.222 1.00 0.00 H new ATOM 0 HA PHE A 10 1.372 -13.447 -8.299 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.389 -11.569 -6.124 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.715 -12.262 -7.295 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.197 -13.726 -5.419 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.975 -13.905 -6.268 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.006 -15.761 -4.057 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.166 -15.937 -4.905 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.176 -16.870 -3.798 1.00 0.00 H new ATOM 144 N PHE A 11 1.208 -10.147 -8.531 1.00 0.00 N ATOM 145 CA PHE A 11 0.986 -9.050 -9.473 1.00 0.00 C ATOM 146 C PHE A 11 2.196 -8.853 -10.387 1.00 0.00 C ATOM 147 O PHE A 11 2.059 -8.806 -11.609 1.00 0.00 O ATOM 148 CB PHE A 11 0.671 -7.743 -8.729 1.00 0.00 C ATOM 149 CG PHE A 11 -0.622 -7.769 -7.953 1.00 0.00 C ATOM 150 CD1 PHE A 11 -0.810 -8.659 -6.905 1.00 0.00 C ATOM 151 CD2 PHE A 11 -1.652 -6.898 -8.277 1.00 0.00 C ATOM 152 CE1 PHE A 11 -1.997 -8.677 -6.197 1.00 0.00 C ATOM 153 CE2 PHE A 11 -2.841 -6.914 -7.571 1.00 0.00 C ATOM 154 CZ PHE A 11 -3.013 -7.804 -6.530 1.00 0.00 C ATOM 0 H PHE A 11 1.440 -9.847 -7.584 1.00 0.00 H new ATOM 0 HA PHE A 11 0.128 -9.317 -10.090 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.489 -7.522 -8.043 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.632 -6.927 -9.451 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.020 -9.346 -6.640 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.524 -6.199 -9.090 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.130 -9.374 -5.383 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.635 -6.230 -7.834 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.941 -7.817 -5.977 1.00 0.00 H new HETATM 164 N NH2 A 12 3.382 -8.734 -9.796 1.00 0.00 N TER 167 NH2 A 12