USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 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=-0.083) USER MOD Single : A 11 SER OG : rot 83:sc= 1.1 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 82:sc= 0.314 USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 3 -1.767 -9.958 -1.195 1.00 0.00 N ATOM 38 CA LYS A 3 -2.135 -8.810 -2.005 1.00 0.00 C ATOM 39 C LYS A 3 -2.250 -7.576 -1.110 1.00 0.00 C ATOM 40 O LYS A 3 -2.238 -6.446 -1.599 1.00 0.00 O ATOM 41 CB LYS A 3 -3.402 -9.106 -2.811 1.00 0.00 C ATOM 42 CG LYS A 3 -4.639 -9.099 -1.910 1.00 0.00 C ATOM 43 CD LYS A 3 -5.173 -10.517 -1.701 1.00 0.00 C ATOM 44 CE LYS A 3 -6.290 -10.835 -2.697 1.00 0.00 C ATOM 45 NZ LYS A 3 -6.457 -12.298 -2.839 1.00 0.00 N ATOM 0 HA LYS A 3 -1.359 -8.599 -2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.518 -8.362 -3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.309 -10.076 -3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.389 -8.655 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.415 -8.477 -2.356 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.362 -11.236 -1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.548 -10.622 -0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.225 -10.388 -2.359 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.057 -10.394 -3.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.219 -12.496 -3.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.569 -12.717 -3.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.700 -12.711 -1.916 1.00 0.00 H new ATOM 58 N ASP A 4 -2.359 -7.831 0.186 1.00 0.00 N ATOM 59 CA ASP A 4 -2.476 -6.754 1.153 1.00 0.00 C ATOM 60 C ASP A 4 -1.122 -6.056 1.300 1.00 0.00 C ATOM 61 O ASP A 4 -1.056 -4.910 1.741 1.00 0.00 O ATOM 62 CB ASP A 4 -2.882 -7.290 2.527 1.00 0.00 C ATOM 63 CG ASP A 4 -4.162 -6.683 3.106 1.00 0.00 C ATOM 64 OD1 ASP A 4 -4.183 -6.212 4.253 1.00 0.00 O ATOM 65 OD2 ASP A 4 -5.181 -6.705 2.316 1.00 0.00 O ATOM 0 H ASP A 4 -2.369 -8.768 0.588 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.238 -6.062 0.795 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.010 -8.370 2.456 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.065 -7.111 3.226 1.00 0.00 H new ATOM 71 N LEU A 5 -0.077 -6.776 0.922 1.00 0.00 N ATOM 72 CA LEU A 5 1.271 -6.241 1.006 1.00 0.00 C ATOM 73 C LEU A 5 1.388 -5.020 0.091 1.00 0.00 C ATOM 74 O LEU A 5 2.152 -4.099 0.374 1.00 0.00 O ATOM 75 CB LEU A 5 2.301 -7.333 0.708 1.00 0.00 C ATOM 76 CG LEU A 5 3.573 -7.304 1.557 1.00 0.00 C ATOM 77 CD1 LEU A 5 3.928 -8.705 2.061 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.730 -6.660 0.790 1.00 0.00 C ATOM 0 H LEU A 5 -0.136 -7.726 0.556 1.00 0.00 H new ATOM 0 HA LEU A 5 1.484 -5.902 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.822 -8.303 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.586 -7.259 -0.341 1.00 0.00 H new ATOM 0 HG LEU A 5 3.384 -6.685 2.434 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.836 -8.656 2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.110 -9.091 2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.091 -9.367 1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.622 -6.652 1.416 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.928 -7.232 -0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.465 -5.637 0.523 1.00 0.00 H new ATOM 90 N ARG A 6 0.618 -5.052 -0.987 1.00 0.00 N ATOM 91 CA ARG A 6 0.625 -3.959 -1.944 1.00 0.00 C ATOM 92 C ARG A 6 -0.137 -2.757 -1.383 1.00 0.00 C ATOM 93 O ARG A 6 0.057 -1.629 -1.835 1.00 0.00 O ATOM 94 CB ARG A 6 -0.010 -4.384 -3.270 1.00 0.00 C ATOM 95 CG ARG A 6 0.525 -3.542 -4.429 1.00 0.00 C ATOM 96 CD ARG A 6 -0.545 -2.579 -4.948 1.00 0.00 C ATOM 97 NE ARG A 6 -0.003 -1.202 -5.001 1.00 0.00 N ATOM 98 CZ ARG A 6 -0.747 -0.106 -5.257 1.00 0.00 C ATOM 99 NH1 ARG A 6 -2.073 -0.216 -5.486 1.00 0.00 N ATOM 100 NH2 ARG A 6 -0.160 1.076 -5.281 1.00 0.00 N ATOM 0 H ARG A 6 -0.015 -5.818 -1.219 1.00 0.00 H new ATOM 0 HA ARG A 6 1.664 -3.682 -2.124 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.198 -5.438 -3.455 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.093 -4.278 -3.209 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.398 -2.978 -4.101 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.853 -4.196 -5.237 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.874 -2.888 -5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.420 -2.610 -4.298 1.00 0.00 H new ATOM 0 HE ARG A 6 0.995 -1.074 -4.834 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.520 -1.133 -5.466 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.628 0.618 -5.679 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.842 1.151 -5.107 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.709 1.914 -5.473 1.00 0.00 H new ATOM 114 N HIS A 7 -0.987 -3.038 -0.407 1.00 0.00 N ATOM 115 CA HIS A 7 -1.779 -1.994 0.221 1.00 0.00 C ATOM 116 C HIS A 7 -0.894 -1.177 1.164 1.00 0.00 C ATOM 117 O HIS A 7 -1.210 -0.031 1.481 1.00 0.00 O ATOM 118 CB HIS A 7 -3.004 -2.586 0.920 1.00 0.00 C ATOM 119 CG HIS A 7 -4.319 -2.200 0.287 1.00 0.00 C ATOM 120 ND1 HIS A 7 -4.585 -2.380 -1.059 1.00 0.00 N ATOM 121 CD2 HIS A 7 -5.439 -1.641 0.830 1.00 0.00 C ATOM 122 CE1 HIS A 7 -5.813 -1.946 -1.303 1.00 0.00 C ATOM 123 NE2 HIS A 7 -6.340 -1.488 -0.132 1.00 0.00 N ATOM 0 H HIS A 7 -1.145 -3.975 -0.035 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.162 -1.315 -0.541 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.919 -3.673 0.922 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.006 -2.265 1.962 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.570 -1.369 1.867 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.310 -1.954 -2.262 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.273 -1.093 -0.015 1.00 0.00 H new ATOM 131 N ALA A 8 0.197 -1.798 1.587 1.00 0.00 N ATOM 132 CA ALA A 8 1.129 -1.142 2.490 1.00 0.00 C ATOM 133 C ALA A 8 1.811 0.015 1.758 1.00 0.00 C ATOM 134 O ALA A 8 2.181 1.013 2.375 1.00 0.00 O ATOM 135 CB ALA A 8 2.132 -2.168 3.021 1.00 0.00 C ATOM 0 H ALA A 8 0.457 -2.748 1.322 1.00 0.00 H new ATOM 0 HA ALA A 8 0.603 -0.725 3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.831 -1.677 3.698 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.599 -2.954 3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.681 -2.605 2.187 1.00 0.00 H new ATOM 141 N PHE A 9 1.956 -0.156 0.452 1.00 0.00 N ATOM 142 CA PHE A 9 2.587 0.862 -0.370 1.00 0.00 C ATOM 143 C PHE A 9 1.746 2.140 -0.401 1.00 0.00 C ATOM 144 O PHE A 9 2.269 3.226 -0.649 1.00 0.00 O ATOM 145 CB PHE A 9 2.684 0.296 -1.789 1.00 0.00 C ATOM 146 CG PHE A 9 4.060 -0.275 -2.138 1.00 0.00 C ATOM 147 CD1 PHE A 9 4.645 -1.189 -1.318 1.00 0.00 C ATOM 148 CD2 PHE A 9 4.698 0.131 -3.269 1.00 0.00 C ATOM 149 CE1 PHE A 9 5.922 -1.719 -1.642 1.00 0.00 C ATOM 150 CE2 PHE A 9 5.974 -0.399 -3.592 1.00 0.00 C ATOM 151 CZ PHE A 9 6.560 -1.312 -2.773 1.00 0.00 C ATOM 0 H PHE A 9 1.647 -0.984 -0.057 1.00 0.00 H new ATOM 0 HA PHE A 9 3.567 1.113 0.036 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.936 -0.488 -1.909 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.437 1.084 -2.501 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.138 -1.512 -0.420 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.233 0.856 -3.921 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.387 -2.445 -0.991 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.480 -0.077 -4.490 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.531 -1.714 -3.020 1.00 0.00 H new ATOM 161 N ARG A 10 0.458 1.969 -0.146 1.00 0.00 N ATOM 162 CA ARG A 10 -0.460 3.096 -0.142 1.00 0.00 C ATOM 163 C ARG A 10 -0.241 3.954 1.106 1.00 0.00 C ATOM 164 O ARG A 10 -0.564 5.141 1.112 1.00 0.00 O ATOM 165 CB ARG A 10 -1.914 2.622 -0.176 1.00 0.00 C ATOM 166 CG ARG A 10 -2.362 2.331 -1.611 1.00 0.00 C ATOM 167 CD ARG A 10 -3.436 3.322 -2.061 1.00 0.00 C ATOM 168 NE ARG A 10 -4.775 2.832 -1.664 1.00 0.00 N ATOM 169 CZ ARG A 10 -5.843 3.632 -1.456 1.00 0.00 C ATOM 170 NH1 ARG A 10 -5.737 4.969 -1.606 1.00 0.00 N ATOM 171 NH2 ARG A 10 -6.992 3.086 -1.105 1.00 0.00 N ATOM 0 H ARG A 10 0.028 1.067 0.059 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.261 3.688 -1.035 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.022 1.724 0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.559 3.383 0.263 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.505 2.388 -2.282 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.750 1.314 -1.676 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.250 4.299 -1.615 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.393 3.451 -3.142 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.899 1.827 -1.540 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.845 5.383 -1.878 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.549 5.566 -1.447 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.063 2.074 -0.995 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.809 3.676 -0.944 1.00 0.00 H new ATOM 185 N SER A 11 0.306 3.320 2.133 1.00 0.00 N ATOM 186 CA SER A 11 0.572 4.011 3.384 1.00 0.00 C ATOM 187 C SER A 11 1.806 4.903 3.236 1.00 0.00 C ATOM 188 O SER A 11 2.041 5.785 4.062 1.00 0.00 O ATOM 189 CB SER A 11 0.769 3.017 4.530 1.00 0.00 C ATOM 190 OG SER A 11 0.566 1.670 4.110 1.00 0.00 O ATOM 0 H SER A 11 0.572 2.335 2.125 1.00 0.00 H new ATOM 0 HA SER A 11 -0.291 4.633 3.623 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.776 3.123 4.933 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.076 3.253 5.338 1.00 0.00 H new ATOM 0 HG SER A 11 1.385 1.330 3.693 1.00 0.00 H new ATOM 196 N MET A 12 2.562 4.643 2.180 1.00 0.00 N ATOM 197 CA MET A 12 3.766 5.411 1.914 1.00 0.00 C ATOM 198 C MET A 12 3.447 6.665 1.096 1.00 0.00 C ATOM 199 O MET A 12 4.279 7.564 0.979 1.00 0.00 O ATOM 200 CB MET A 12 4.768 4.544 1.149 1.00 0.00 C ATOM 201 CG MET A 12 5.966 4.184 2.030 1.00 0.00 C ATOM 202 SD MET A 12 6.925 5.646 2.384 1.00 0.00 S ATOM 203 CE MET A 12 8.561 5.042 2.005 1.00 0.00 C ATOM 0 H MET A 12 2.364 3.911 1.498 1.00 0.00 H new ATOM 0 HA MET A 12 4.194 5.720 2.867 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.278 3.633 0.805 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.111 5.076 0.262 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.621 3.732 2.960 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.588 3.444 1.527 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.290 5.835 2.173 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.794 4.193 2.648 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.600 4.728 0.962 1.00 0.00 H new ATOM 213 N PHE A 13 2.240 6.685 0.549 1.00 0.00 N ATOM 214 CA PHE A 13 1.801 7.813 -0.254 1.00 0.00 C ATOM 215 C PHE A 13 1.699 9.083 0.592 1.00 0.00 C ATOM 216 O PHE A 13 2.237 10.125 0.222 1.00 0.00 O ATOM 217 CB PHE A 13 0.413 7.463 -0.796 1.00 0.00 C ATOM 218 CG PHE A 13 0.303 7.541 -2.320 1.00 0.00 C ATOM 219 CD1 PHE A 13 1.061 6.723 -3.099 1.00 0.00 C ATOM 220 CD2 PHE A 13 -0.554 8.427 -2.896 1.00 0.00 C ATOM 221 CE1 PHE A 13 0.958 6.796 -4.514 1.00 0.00 C ATOM 222 CE2 PHE A 13 -0.656 8.499 -4.310 1.00 0.00 C ATOM 223 CZ PHE A 13 0.102 7.681 -5.090 1.00 0.00 C ATOM 0 H PHE A 13 1.553 5.938 0.646 1.00 0.00 H new ATOM 0 HA PHE A 13 2.516 7.999 -1.055 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.152 6.455 -0.474 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.319 8.138 -0.354 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.740 6.019 -2.642 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.157 9.075 -2.277 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.561 6.148 -5.133 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.335 9.203 -4.767 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.023 7.735 -6.166 1.00 0.00 H new ATOM 233 N PRO A 14 0.988 8.950 1.744 1.00 0.00 N ATOM 234 CA PRO A 14 0.809 10.075 2.646 1.00 0.00 C ATOM 235 C PRO A 14 2.091 10.358 3.431 1.00 0.00 C ATOM 236 O PRO A 14 2.295 11.470 3.915 1.00 0.00 O ATOM 237 CB PRO A 14 -0.358 9.682 3.538 1.00 0.00 C ATOM 238 CG PRO A 14 -0.488 8.173 3.412 1.00 0.00 C ATOM 239 CD PRO A 14 0.337 7.732 2.215 1.00 0.00 C ATOM 0 HA PRO A 14 0.596 11.006 2.120 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.175 9.973 4.572 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.275 10.181 3.224 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.136 7.683 4.320 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.532 7.890 3.281 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.069 6.975 2.496 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.292 7.294 1.440 1.00 0.00 H new ATOM 247 N SER A 15 2.924 9.333 3.532 1.00 0.00 N ATOM 248 CA SER A 15 4.181 9.457 4.250 1.00 0.00 C ATOM 249 C SER A 15 5.261 10.015 3.320 1.00 0.00 C ATOM 250 O SER A 15 6.232 10.613 3.780 1.00 0.00 O ATOM 251 CB SER A 15 4.622 8.110 4.827 1.00 0.00 C ATOM 252 OG SER A 15 5.890 8.194 5.470 1.00 0.00 O ATOM 0 H SER A 15 2.753 8.412 3.128 1.00 0.00 H new ATOM 0 HA SER A 15 4.033 10.146 5.081 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.876 7.760 5.541 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.669 7.371 4.027 1.00 0.00 H new ATOM 0 HG SER A 15 6.135 7.315 5.826 1.00 0.00 H new ATOM 258 N SER A 16 5.056 9.798 2.029 1.00 0.00 N ATOM 259 CA SER A 16 5.999 10.271 1.032 1.00 0.00 C ATOM 260 C SER A 16 5.950 11.798 0.948 1.00 0.00 C ATOM 261 O SER A 16 6.898 12.429 0.481 1.00 0.00 O ATOM 262 CB SER A 16 5.708 9.655 -0.338 1.00 0.00 C ATOM 263 OG SER A 16 6.477 8.477 -0.568 1.00 0.00 O ATOM 0 H SER A 16 4.250 9.300 1.651 1.00 0.00 H new ATOM 0 HA SER A 16 7.000 9.962 1.334 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.647 9.415 -0.410 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.923 10.386 -1.117 1.00 0.00 H new ATOM 0 HG SER A 16 6.041 7.712 -0.138 1.00 0.00 H new ATOM 269 N GLU A 17 4.836 12.348 1.407 1.00 0.00 N ATOM 270 CA GLU A 17 4.651 13.790 1.390 1.00 0.00 C ATOM 271 C GLU A 17 5.058 14.393 2.736 1.00 0.00 C ATOM 272 O GLU A 17 4.696 15.527 3.047 1.00 0.00 O ATOM 273 CB GLU A 17 3.206 14.153 1.041 1.00 0.00 C ATOM 274 CG GLU A 17 2.947 13.993 -0.458 1.00 0.00 C ATOM 275 CD GLU A 17 1.447 13.920 -0.750 1.00 0.00 C ATOM 276 OE1 GLU A 17 0.792 12.932 -0.387 1.00 0.00 O ATOM 277 OE2 GLU A 17 0.964 14.937 -1.380 1.00 0.00 O ATOM 0 H GLU A 17 4.052 11.822 1.793 1.00 0.00 H new ATOM 0 HA GLU A 17 5.294 14.210 0.616 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.522 13.516 1.602 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.003 15.181 1.341 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.386 14.832 -0.998 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.436 13.089 -0.821 1.00 0.00 H new