USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 122 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -142:sc= 0 (180deg=-0.0928) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 3 -1.936 -9.834 -1.761 1.00 0.00 N ATOM 38 CA LYS A 3 -2.410 -8.682 -2.509 1.00 0.00 C ATOM 39 C LYS A 3 -2.481 -7.470 -1.579 1.00 0.00 C ATOM 40 O LYS A 3 -2.513 -6.330 -2.040 1.00 0.00 O ATOM 41 CB LYS A 3 -3.734 -9.002 -3.205 1.00 0.00 C ATOM 42 CG LYS A 3 -4.848 -9.233 -2.183 1.00 0.00 C ATOM 43 CD LYS A 3 -6.097 -8.426 -2.542 1.00 0.00 C ATOM 44 CE LYS A 3 -7.350 -9.305 -2.499 1.00 0.00 C ATOM 45 NZ LYS A 3 -7.744 -9.576 -1.100 1.00 0.00 N ATOM 0 HA LYS A 3 -1.710 -8.432 -3.307 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.008 -8.181 -3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.617 -9.889 -3.827 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.095 -10.294 -2.143 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.500 -8.949 -1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.208 -7.594 -1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.983 -7.997 -3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.167 -8.810 -3.024 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.160 -10.244 -3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.595 -10.173 -1.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.969 -10.068 -0.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.945 -8.678 -0.616 1.00 0.00 H new ATOM 58 N ASP A 4 -2.505 -7.756 -0.286 1.00 0.00 N ATOM 59 CA ASP A 4 -2.573 -6.704 0.713 1.00 0.00 C ATOM 60 C ASP A 4 -1.195 -6.056 0.859 1.00 0.00 C ATOM 61 O ASP A 4 -1.083 -4.925 1.331 1.00 0.00 O ATOM 62 CB ASP A 4 -2.978 -7.264 2.078 1.00 0.00 C ATOM 63 CG ASP A 4 -4.393 -6.900 2.532 1.00 0.00 C ATOM 64 OD1 ASP A 4 -4.619 -5.840 3.133 1.00 0.00 O ATOM 65 OD2 ASP A 4 -5.301 -7.770 2.240 1.00 0.00 O ATOM 0 H ASP A 4 -2.479 -8.703 0.093 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.317 -5.978 0.386 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.890 -8.350 2.049 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.270 -6.907 2.825 1.00 0.00 H new ATOM 71 N LEU A 5 -0.179 -6.800 0.446 1.00 0.00 N ATOM 72 CA LEU A 5 1.187 -6.312 0.525 1.00 0.00 C ATOM 73 C LEU A 5 1.333 -5.070 -0.356 1.00 0.00 C ATOM 74 O LEU A 5 2.131 -4.183 -0.058 1.00 0.00 O ATOM 75 CB LEU A 5 2.175 -7.428 0.181 1.00 0.00 C ATOM 76 CG LEU A 5 3.057 -7.922 1.330 1.00 0.00 C ATOM 77 CD1 LEU A 5 2.641 -9.325 1.777 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.538 -7.855 0.954 1.00 0.00 C ATOM 0 H LEU A 5 -0.275 -7.737 0.056 1.00 0.00 H new ATOM 0 HA LEU A 5 1.424 -6.010 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.613 -8.276 -0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.822 -7.078 -0.623 1.00 0.00 H new ATOM 0 HG LEU A 5 2.912 -7.257 2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.284 -9.652 2.594 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.605 -9.307 2.115 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.738 -10.017 0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.142 -8.212 1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.720 -8.481 0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.809 -6.824 0.725 1.00 0.00 H new ATOM 90 N ARG A 6 0.547 -5.045 -1.424 1.00 0.00 N ATOM 91 CA ARG A 6 0.578 -3.927 -2.349 1.00 0.00 C ATOM 92 C ARG A 6 -0.135 -2.715 -1.744 1.00 0.00 C ATOM 93 O ARG A 6 0.091 -1.582 -2.166 1.00 0.00 O ATOM 94 CB ARG A 6 -0.090 -4.291 -3.677 1.00 0.00 C ATOM 95 CG ARG A 6 0.924 -4.282 -4.823 1.00 0.00 C ATOM 96 CD ARG A 6 0.348 -3.591 -6.060 1.00 0.00 C ATOM 97 NE ARG A 6 1.364 -3.550 -7.136 1.00 0.00 N ATOM 98 CZ ARG A 6 1.324 -2.697 -8.182 1.00 0.00 C ATOM 99 NH1 ARG A 6 0.316 -1.806 -8.302 1.00 0.00 N ATOM 100 NH2 ARG A 6 2.284 -2.749 -9.086 1.00 0.00 N ATOM 0 H ARG A 6 -0.115 -5.782 -1.668 1.00 0.00 H new ATOM 0 HA ARG A 6 1.624 -3.682 -2.536 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.547 -5.277 -3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.892 -3.584 -3.891 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.832 -3.769 -4.506 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.206 -5.305 -5.072 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.538 -4.124 -6.405 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.033 -2.579 -5.807 1.00 0.00 H new ATOM 0 HE ARG A 6 2.143 -4.207 -7.084 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.423 -1.774 -7.599 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.293 -1.165 -9.095 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.041 -3.426 -8.988 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.269 -2.112 -9.883 1.00 0.00 H new ATOM 114 N HIS A 7 -0.980 -2.997 -0.763 1.00 0.00 N ATOM 115 CA HIS A 7 -1.727 -1.945 -0.095 1.00 0.00 C ATOM 116 C HIS A 7 -0.803 -1.185 0.858 1.00 0.00 C ATOM 117 O HIS A 7 -1.076 -0.039 1.212 1.00 0.00 O ATOM 118 CB HIS A 7 -2.962 -2.516 0.605 1.00 0.00 C ATOM 119 CG HIS A 7 -4.111 -1.543 0.715 1.00 0.00 C ATOM 120 ND1 HIS A 7 -5.133 -1.481 -0.218 1.00 0.00 N ATOM 121 CD2 HIS A 7 -4.390 -0.595 1.655 1.00 0.00 C ATOM 122 CE1 HIS A 7 -5.982 -0.535 0.155 1.00 0.00 C ATOM 123 NE2 HIS A 7 -5.520 0.014 1.315 1.00 0.00 N ATOM 0 H HIS A 7 -1.164 -3.938 -0.415 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.096 -1.232 -0.832 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.298 -3.400 0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.680 -2.844 1.606 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.793 -0.377 2.528 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.882 -0.249 -0.368 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.968 0.768 1.835 1.00 0.00 H new ATOM 131 N ALA A 8 0.272 -1.854 1.248 1.00 0.00 N ATOM 132 CA ALA A 8 1.239 -1.256 2.154 1.00 0.00 C ATOM 133 C ALA A 8 1.953 -0.106 1.443 1.00 0.00 C ATOM 134 O ALA A 8 2.371 0.859 2.082 1.00 0.00 O ATOM 135 CB ALA A 8 2.210 -2.332 2.646 1.00 0.00 C ATOM 0 H ALA A 8 0.495 -2.805 0.953 1.00 0.00 H new ATOM 0 HA ALA A 8 0.740 -0.842 3.030 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.935 -1.884 3.325 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.655 -3.111 3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.732 -2.768 1.794 1.00 0.00 H new ATOM 141 N PHE A 9 2.071 -0.244 0.131 1.00 0.00 N ATOM 142 CA PHE A 9 2.727 0.772 -0.673 1.00 0.00 C ATOM 143 C PHE A 9 1.874 2.039 -0.760 1.00 0.00 C ATOM 144 O PHE A 9 2.389 3.121 -1.036 1.00 0.00 O ATOM 145 CB PHE A 9 2.898 0.189 -2.078 1.00 0.00 C ATOM 146 CG PHE A 9 4.320 0.304 -2.630 1.00 0.00 C ATOM 147 CD1 PHE A 9 5.354 -0.288 -1.973 1.00 0.00 C ATOM 148 CD2 PHE A 9 4.552 0.997 -3.777 1.00 0.00 C ATOM 149 CE1 PHE A 9 6.674 -0.182 -2.486 1.00 0.00 C ATOM 150 CE2 PHE A 9 5.872 1.103 -4.290 1.00 0.00 C ATOM 151 CZ PHE A 9 6.906 0.511 -3.633 1.00 0.00 C ATOM 0 H PHE A 9 1.723 -1.045 -0.396 1.00 0.00 H new ATOM 0 HA PHE A 9 3.683 1.041 -0.224 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.609 -0.862 -2.062 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.213 0.697 -2.757 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.171 -0.838 -1.062 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.731 1.467 -4.298 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.495 -0.652 -1.965 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.055 1.653 -5.201 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.910 0.591 -4.022 1.00 0.00 H new ATOM 161 N ARG A 10 0.583 1.862 -0.519 1.00 0.00 N ATOM 162 CA ARG A 10 -0.347 2.977 -0.566 1.00 0.00 C ATOM 163 C ARG A 10 -0.173 3.866 0.667 1.00 0.00 C ATOM 164 O ARG A 10 -0.503 5.050 0.635 1.00 0.00 O ATOM 165 CB ARG A 10 -1.794 2.485 -0.631 1.00 0.00 C ATOM 166 CG ARG A 10 -2.661 3.440 -1.455 1.00 0.00 C ATOM 167 CD ARG A 10 -3.358 4.463 -0.555 1.00 0.00 C ATOM 168 NE ARG A 10 -3.849 5.599 -1.366 1.00 0.00 N ATOM 169 CZ ARG A 10 -5.014 5.594 -2.048 1.00 0.00 C ATOM 170 NH1 ARG A 10 -5.818 4.510 -2.023 1.00 0.00 N ATOM 171 NH2 ARG A 10 -5.354 6.665 -2.741 1.00 0.00 N ATOM 0 H ARG A 10 0.159 0.963 -0.291 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.130 3.552 -1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.824 1.489 -1.072 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.198 2.399 0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.042 3.957 -2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.407 2.872 -2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.190 3.992 -0.032 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.665 4.822 0.206 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.271 6.438 -1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.547 3.686 -1.486 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.697 4.515 -2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.740 7.479 -2.755 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.231 6.678 -3.262 1.00 0.00 H new ATOM 185 N SER A 11 0.346 3.260 1.726 1.00 0.00 N ATOM 186 CA SER A 11 0.567 3.981 2.967 1.00 0.00 C ATOM 187 C SER A 11 1.800 4.880 2.838 1.00 0.00 C ATOM 188 O SER A 11 2.004 5.780 3.651 1.00 0.00 O ATOM 189 CB SER A 11 0.736 3.017 4.142 1.00 0.00 C ATOM 190 OG SER A 11 -0.110 3.356 5.238 1.00 0.00 O ATOM 0 H SER A 11 0.620 2.278 1.749 1.00 0.00 H new ATOM 0 HA SER A 11 -0.309 4.600 3.162 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.513 2.002 3.813 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.775 3.025 4.471 1.00 0.00 H new ATOM 0 HG SER A 11 0.027 2.716 5.967 1.00 0.00 H new ATOM 196 N MET A 12 2.587 4.604 1.808 1.00 0.00 N ATOM 197 CA MET A 12 3.793 5.377 1.562 1.00 0.00 C ATOM 198 C MET A 12 3.489 6.611 0.710 1.00 0.00 C ATOM 199 O MET A 12 4.318 7.514 0.600 1.00 0.00 O ATOM 200 CB MET A 12 4.823 4.502 0.844 1.00 0.00 C ATOM 201 CG MET A 12 6.067 4.297 1.710 1.00 0.00 C ATOM 202 SD MET A 12 7.501 4.072 0.673 1.00 0.00 S ATOM 203 CE MET A 12 8.007 5.773 0.470 1.00 0.00 C ATOM 0 H MET A 12 2.413 3.857 1.135 1.00 0.00 H new ATOM 0 HA MET A 12 4.191 5.709 2.521 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.380 3.536 0.603 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.106 4.967 -0.100 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.212 5.158 2.363 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.933 3.427 2.354 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.366 5.927 -0.548 1.00 0.00 H new ATOM 0 HE2 MET A 12 7.158 6.430 0.659 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.806 6.001 1.175 1.00 0.00 H new ATOM 213 N PHE A 13 2.298 6.610 0.126 1.00 0.00 N ATOM 214 CA PHE A 13 1.875 7.718 -0.713 1.00 0.00 C ATOM 215 C PHE A 13 1.737 9.004 0.106 1.00 0.00 C ATOM 216 O PHE A 13 2.277 10.043 -0.270 1.00 0.00 O ATOM 217 CB PHE A 13 0.508 7.344 -1.289 1.00 0.00 C ATOM 218 CG PHE A 13 0.443 7.392 -2.817 1.00 0.00 C ATOM 219 CD1 PHE A 13 0.978 6.381 -3.552 1.00 0.00 C ATOM 220 CD2 PHE A 13 -0.149 8.446 -3.440 1.00 0.00 C ATOM 221 CE1 PHE A 13 0.918 6.425 -4.970 1.00 0.00 C ATOM 222 CE2 PHE A 13 -0.210 8.490 -4.858 1.00 0.00 C ATOM 223 CZ PHE A 13 0.325 7.478 -5.594 1.00 0.00 C ATOM 0 H PHE A 13 1.614 5.859 0.218 1.00 0.00 H new ATOM 0 HA PHE A 13 2.612 7.896 -1.496 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.247 6.340 -0.956 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.244 8.020 -0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.449 5.544 -3.057 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.573 9.250 -2.856 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.343 5.622 -5.553 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.681 9.327 -5.352 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.279 7.511 -6.673 1.00 0.00 H new ATOM 233 N PRO A 14 0.992 8.887 1.237 1.00 0.00 N ATOM 234 CA PRO A 14 0.777 10.028 2.111 1.00 0.00 C ATOM 235 C PRO A 14 2.033 10.338 2.928 1.00 0.00 C ATOM 236 O PRO A 14 2.212 11.462 3.395 1.00 0.00 O ATOM 237 CB PRO A 14 -0.413 9.642 2.975 1.00 0.00 C ATOM 238 CG PRO A 14 -0.527 8.130 2.876 1.00 0.00 C ATOM 239 CD PRO A 14 0.338 7.673 1.713 1.00 0.00 C ATOM 0 HA PRO A 14 0.573 10.947 1.561 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.263 9.956 4.008 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.324 10.126 2.624 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.199 7.661 3.803 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.564 7.835 2.719 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.068 6.929 2.031 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.264 7.214 0.929 1.00 0.00 H new ATOM 247 N SER A 15 2.870 9.322 3.075 1.00 0.00 N ATOM 248 CA SER A 15 4.104 9.472 3.827 1.00 0.00 C ATOM 249 C SER A 15 5.207 10.021 2.919 1.00 0.00 C ATOM 250 O SER A 15 6.158 10.638 3.396 1.00 0.00 O ATOM 251 CB SER A 15 4.538 8.141 4.445 1.00 0.00 C ATOM 252 OG SER A 15 4.213 8.064 5.830 1.00 0.00 O ATOM 0 H SER A 15 2.718 8.391 2.686 1.00 0.00 H new ATOM 0 HA SER A 15 3.926 10.177 4.639 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.056 7.320 3.913 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.613 8.016 4.317 1.00 0.00 H new ATOM 0 HG SER A 15 4.505 7.199 6.187 1.00 0.00 H new ATOM 258 N SER A 16 5.043 9.775 1.628 1.00 0.00 N ATOM 259 CA SER A 16 6.012 10.237 0.649 1.00 0.00 C ATOM 260 C SER A 16 5.736 11.698 0.287 1.00 0.00 C ATOM 261 O SER A 16 6.625 12.403 -0.188 1.00 0.00 O ATOM 262 CB SER A 16 5.986 9.364 -0.607 1.00 0.00 C ATOM 263 OG SER A 16 6.660 9.981 -1.700 1.00 0.00 O ATOM 0 H SER A 16 4.253 9.261 1.237 1.00 0.00 H new ATOM 0 HA SER A 16 7.006 10.161 1.090 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.452 8.403 -0.390 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.952 9.161 -0.886 1.00 0.00 H new ATOM 0 HG SER A 16 6.623 9.392 -2.482 1.00 0.00 H new ATOM 269 N GLU A 17 4.498 12.108 0.524 1.00 0.00 N ATOM 270 CA GLU A 17 4.093 13.472 0.228 1.00 0.00 C ATOM 271 C GLU A 17 4.500 14.406 1.369 1.00 0.00 C ATOM 272 O GLU A 17 5.601 14.293 1.906 1.00 0.00 O ATOM 273 CB GLU A 17 2.588 13.552 -0.035 1.00 0.00 C ATOM 274 CG GLU A 17 2.261 14.689 -1.004 1.00 0.00 C ATOM 275 CD GLU A 17 1.148 14.281 -1.973 1.00 0.00 C ATOM 276 OE1 GLU A 17 1.098 13.119 -2.405 1.00 0.00 O ATOM 277 OE2 GLU A 17 0.316 15.219 -2.275 1.00 0.00 O ATOM 0 H GLU A 17 3.763 11.520 0.917 1.00 0.00 H new ATOM 0 HA GLU A 17 4.605 13.793 -0.679 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.236 12.606 -0.447 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.059 13.707 0.905 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.955 15.572 -0.444 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.155 14.962 -1.565 1.00 0.00 H new