USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 97 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 MET CE :methyl 159:sc= -0.117 (180deg=-0.689) USER MOD Single : A 1 MET N :NH3+ -165:sc= -0.0387 (180deg=-0.314) USER MOD Single : A 5 THR OG1 : rot -30:sc= 0.337 USER MOD Single : A 7 GLN :FLIP amide:sc= -2.17 F(o=-13!,f=-2.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 8.797 0.177 -8.501 1.00 0.00 N ATOM 8 CA MET A 1 9.694 0.823 -7.549 1.00 0.00 C ATOM 9 C MET A 1 9.082 0.842 -6.151 1.00 0.00 C ATOM 10 O MET A 1 7.943 1.273 -5.967 1.00 0.00 O ATOM 11 CB MET A 1 10.007 2.252 -7.999 1.00 0.00 C ATOM 12 CG MET A 1 10.690 2.325 -9.355 1.00 0.00 C ATOM 13 SD MET A 1 11.038 4.020 -9.867 1.00 0.00 S ATOM 14 CE MET A 1 12.150 4.546 -8.565 1.00 0.00 C ATOM 0 H1 MET A 1 9.320 -0.053 -9.370 1.00 0.00 H new ATOM 0 H2 MET A 1 8.418 -0.697 -8.083 1.00 0.00 H new ATOM 0 H3 MET A 1 8.012 0.820 -8.730 1.00 0.00 H new ATOM 0 HA MET A 1 10.620 0.249 -7.514 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.080 2.824 -8.037 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.645 2.728 -7.254 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.622 1.762 -9.319 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.057 1.846 -10.102 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.737 5.398 -8.910 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.572 4.835 -7.687 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.819 3.726 -8.305 1.00 0.00 H new ATOM 24 N ASP A 2 9.847 0.372 -5.170 1.00 0.00 N ATOM 25 CA ASP A 2 9.383 0.333 -3.788 1.00 0.00 C ATOM 26 C ASP A 2 10.550 0.531 -2.828 1.00 0.00 C ATOM 27 O ASP A 2 11.694 0.247 -3.175 1.00 0.00 O ATOM 28 CB ASP A 2 8.688 -0.998 -3.494 1.00 0.00 C ATOM 29 CG ASP A 2 7.475 -1.226 -4.376 1.00 0.00 C ATOM 30 OD1 ASP A 2 6.366 -0.812 -3.979 1.00 0.00 O ATOM 31 OD2 ASP A 2 7.636 -1.819 -5.463 1.00 0.00 O ATOM 0 H ASP A 2 10.792 0.013 -5.307 1.00 0.00 H new ATOM 0 HA ASP A 2 8.668 1.143 -3.645 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.396 -1.814 -3.638 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.382 -1.022 -2.448 1.00 0.00 H new ATOM 36 N TRP A 3 10.250 1.018 -1.623 1.00 0.00 N ATOM 37 CA TRP A 3 11.277 1.258 -0.609 1.00 0.00 C ATOM 38 C TRP A 3 12.258 2.326 -1.066 1.00 0.00 C ATOM 39 O TRP A 3 12.180 3.488 -0.668 1.00 0.00 O ATOM 40 CB TRP A 3 12.054 -0.034 -0.306 1.00 0.00 C ATOM 41 CG TRP A 3 13.345 0.201 0.432 1.00 0.00 C ATOM 42 CD1 TRP A 3 14.599 -0.214 0.084 1.00 0.00 C ATOM 43 CD2 TRP A 3 13.493 0.927 1.640 1.00 0.00 C ATOM 44 NE1 TRP A 3 15.514 0.206 1.023 1.00 0.00 N ATOM 45 CE2 TRP A 3 14.852 0.915 1.991 1.00 0.00 C ATOM 46 CE3 TRP A 3 12.592 1.580 2.452 1.00 0.00 C ATOM 47 CZ2 TRP A 3 15.327 1.544 3.139 1.00 0.00 C ATOM 48 CZ3 TRP A 3 13.051 2.209 3.594 1.00 0.00 C ATOM 49 CH2 TRP A 3 14.412 2.187 3.930 1.00 0.00 C ATOM 0 H TRP A 3 9.303 1.254 -1.326 1.00 0.00 H new ATOM 0 HA TRP A 3 10.769 1.600 0.293 1.00 0.00 H new ATOM 0 HB2 TRP A 3 11.423 -0.698 0.284 1.00 0.00 H new ATOM 0 HB3 TRP A 3 12.269 -0.548 -1.243 1.00 0.00 H new ATOM 0 HD1 TRP A 3 14.838 -0.788 -0.799 1.00 0.00 H new ATOM 0 HE1 TRP A 3 16.517 0.021 1.002 1.00 0.00 H new ATOM 0 HE3 TRP A 3 11.542 1.600 2.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 16.376 1.526 3.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 12.352 2.724 4.236 1.00 0.00 H new ATOM 0 HH2 TRP A 3 14.745 2.686 4.828 1.00 0.00 H new ATOM 60 N GLY A 4 13.174 1.895 -1.908 1.00 0.00 N ATOM 61 CA GLY A 4 14.205 2.753 -2.431 1.00 0.00 C ATOM 62 C GLY A 4 15.096 1.958 -3.361 1.00 0.00 C ATOM 63 O GLY A 4 15.673 2.486 -4.311 1.00 0.00 O ATOM 0 H GLY A 4 13.221 0.934 -2.248 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.759 3.592 -2.965 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.794 3.172 -1.615 1.00 0.00 H new ATOM 67 N THR A 5 15.191 0.666 -3.057 1.00 0.00 N ATOM 68 CA THR A 5 15.964 -0.288 -3.836 1.00 0.00 C ATOM 69 C THR A 5 15.463 -1.699 -3.523 1.00 0.00 C ATOM 70 O THR A 5 16.152 -2.693 -3.754 1.00 0.00 O ATOM 71 CB THR A 5 17.472 -0.193 -3.527 1.00 0.00 C ATOM 72 OG1 THR A 5 17.870 1.181 -3.446 1.00 0.00 O ATOM 73 CG2 THR A 5 18.294 -0.892 -4.600 1.00 0.00 C ATOM 0 H THR A 5 14.725 0.250 -2.251 1.00 0.00 H new ATOM 0 HA THR A 5 15.831 -0.058 -4.893 1.00 0.00 H new ATOM 0 HB THR A 5 17.652 -0.686 -2.572 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.302 1.721 -4.034 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.354 -0.810 -4.358 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.013 -1.944 -4.646 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.105 -0.423 -5.566 1.00 0.00 H new ATOM 81 N LEU A 6 14.239 -1.759 -2.997 1.00 0.00 N ATOM 82 CA LEU A 6 13.600 -3.016 -2.615 1.00 0.00 C ATOM 83 C LEU A 6 12.409 -3.303 -3.520 1.00 0.00 C ATOM 84 O LEU A 6 12.338 -2.806 -4.645 1.00 0.00 O ATOM 85 CB LEU A 6 13.126 -2.914 -1.163 1.00 0.00 C ATOM 86 CG LEU A 6 13.225 -4.191 -0.332 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.317 -4.045 0.716 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.893 -4.494 0.336 1.00 0.00 C ATOM 0 H LEU A 6 13.663 -0.935 -2.824 1.00 0.00 H new ATOM 0 HA LEU A 6 14.320 -3.828 -2.717 1.00 0.00 H new ATOM 0 HB2 LEU A 6 13.706 -2.136 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.087 -2.585 -1.164 1.00 0.00 H new ATOM 0 HG LEU A 6 13.477 -5.020 -0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 6 14.381 -4.960 1.305 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.272 -3.863 0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.082 -3.207 1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.981 -5.407 0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.617 -3.666 0.989 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.125 -4.626 -0.426 1.00 0.00 H new ATOM 100 N GLN A 7 11.475 -4.108 -3.025 1.00 0.00 N ATOM 101 CA GLN A 7 10.278 -4.440 -3.784 1.00 0.00 C ATOM 102 C GLN A 7 9.102 -4.726 -2.852 1.00 0.00 C ATOM 103 O GLN A 7 8.072 -4.055 -2.922 1.00 0.00 O ATOM 104 CB GLN A 7 10.534 -5.622 -4.730 1.00 0.00 C ATOM 105 CG GLN A 7 10.885 -6.927 -4.029 1.00 0.00 C ATOM 106 CD GLN A 7 12.199 -6.861 -3.276 1.00 0.00 C ATOM 107 OE1 GLN A 7 12.144 -6.435 -2.018 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 13.256 -7.186 -3.819 1.00 0.00 N flip ATOM 0 H GLN A 7 11.525 -4.541 -2.103 1.00 0.00 H new ATOM 0 HA GLN A 7 10.018 -3.576 -4.395 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.646 -5.780 -5.342 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.346 -5.359 -5.408 1.00 0.00 H new ATOM 0 HG2 GLN A 7 10.087 -7.185 -3.333 1.00 0.00 H new ATOM 0 HG3 GLN A 7 10.936 -7.727 -4.767 1.00 0.00 H new ATOM 0 HE21 GLN A 7 13.254 -7.508 -4.787 1.00 0.00 H new ATOM 0 HE22 GLN A 7 14.133 -7.133 -3.301 1.00 0.00 H new ATOM 117 N THR A 8 9.252 -5.721 -1.981 1.00 0.00 N ATOM 118 CA THR A 8 8.201 -6.060 -1.033 1.00 0.00 C ATOM 119 C THR A 8 8.275 -5.133 0.163 1.00 0.00 C ATOM 120 O THR A 8 8.957 -5.412 1.149 1.00 0.00 O ATOM 121 CB THR A 8 8.285 -7.528 -0.569 1.00 0.00 C ATOM 122 OG1 THR A 8 7.426 -7.738 0.558 1.00 0.00 O ATOM 123 CG2 THR A 8 9.714 -7.907 -0.204 1.00 0.00 C ATOM 0 H THR A 8 10.088 -6.302 -1.914 1.00 0.00 H new ATOM 0 HA THR A 8 7.245 -5.936 -1.541 1.00 0.00 H new ATOM 0 HB THR A 8 7.961 -8.162 -1.395 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.485 -8.673 0.844 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.743 -8.947 0.120 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.358 -7.779 -1.074 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.065 -7.266 0.604 1.00 0.00 H new ATOM 131 N ILE A 9 7.561 -4.023 0.059 1.00 0.00 N ATOM 132 CA ILE A 9 7.569 -3.015 1.093 1.00 0.00 C ATOM 133 C ILE A 9 6.450 -1.996 0.899 1.00 0.00 C ATOM 134 O ILE A 9 5.931 -1.435 1.864 1.00 0.00 O ATOM 135 CB ILE A 9 8.942 -2.326 1.078 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.737 -2.731 2.311 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.826 -0.815 0.959 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.171 -2.205 3.613 1.00 0.00 C ATOM 0 H ILE A 9 6.966 -3.802 -0.740 1.00 0.00 H new ATOM 0 HA ILE A 9 7.394 -3.489 2.059 1.00 0.00 H new ATOM 0 HB ILE A 9 9.478 -2.661 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.781 -3.819 2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.761 -2.375 2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.822 -0.373 0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.311 -0.561 0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.262 -0.426 1.806 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.795 -2.538 4.442 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.152 -1.115 3.588 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.157 -2.582 3.748 1.00 0.00 H new ATOM 150 N LEU A 10 6.086 -1.773 -0.352 1.00 0.00 N ATOM 151 CA LEU A 10 5.032 -0.823 -0.690 1.00 0.00 C ATOM 152 C LEU A 10 4.133 -1.375 -1.776 1.00 0.00 C ATOM 153 O LEU A 10 3.462 -0.621 -2.483 1.00 0.00 O ATOM 154 CB LEU A 10 5.644 0.493 -1.160 1.00 0.00 C ATOM 155 CG LEU A 10 5.253 1.730 -0.344 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.816 2.129 -0.643 1.00 0.00 C ATOM 157 CD2 LEU A 10 5.434 1.477 1.145 1.00 0.00 C ATOM 0 H LEU A 10 6.506 -2.238 -1.157 1.00 0.00 H new ATOM 0 HA LEU A 10 4.434 -0.650 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.730 0.396 -1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.355 0.658 -2.198 1.00 0.00 H new ATOM 0 HG LEU A 10 5.911 2.550 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.553 3.009 -0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.715 2.357 -1.704 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.149 1.307 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.150 2.369 1.703 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.804 0.642 1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.478 1.238 1.349 1.00 0.00 H new ATOM 169 N GLY A 11 4.112 -2.692 -1.906 1.00 0.00 N ATOM 170 CA GLY A 11 3.282 -3.305 -2.916 1.00 0.00 C ATOM 171 C GLY A 11 1.814 -3.272 -2.542 1.00 0.00 C ATOM 172 O GLY A 11 1.015 -4.058 -3.052 1.00 0.00 O ATOM 0 H GLY A 11 4.651 -3.342 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.426 -2.789 -3.865 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.595 -4.338 -3.064 1.00 0.00 H new ATOM 176 N ARG A 12 1.465 -2.353 -1.643 1.00 0.00 N ATOM 177 CA ARG A 12 0.090 -2.198 -1.180 1.00 0.00 C ATOM 178 C ARG A 12 -0.410 -3.474 -0.511 1.00 0.00 C ATOM 179 O ARG A 12 -0.845 -4.411 -1.182 1.00 0.00 O ATOM 180 CB ARG A 12 -0.829 -1.817 -2.344 1.00 0.00 C ATOM 181 CG ARG A 12 -2.273 -1.582 -1.928 1.00 0.00 C ATOM 182 CD ARG A 12 -3.138 -1.191 -3.114 1.00 0.00 C ATOM 183 NE ARG A 12 -3.166 -2.232 -4.139 1.00 0.00 N ATOM 184 CZ ARG A 12 -3.831 -2.121 -5.284 1.00 0.00 C ATOM 185 NH1 ARG A 12 -4.522 -1.021 -5.551 1.00 0.00 N ATOM 186 NH2 ARG A 12 -3.807 -3.113 -6.165 1.00 0.00 N ATOM 0 H ARG A 12 2.123 -1.700 -1.219 1.00 0.00 H new ATOM 0 HA ARG A 12 0.073 -1.396 -0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.445 -0.914 -2.819 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.800 -2.608 -3.093 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.672 -2.486 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.312 -0.796 -1.173 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.154 -0.992 -2.772 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.761 -0.265 -3.548 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.646 -3.092 -3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.544 -0.256 -4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.031 -0.940 -6.431 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.278 -3.961 -5.963 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.318 -3.027 -7.044 1.00 0.00 H new