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) USER MOD Single : A 11 SER OG : rot -31:sc= 0.022 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= 0.103 USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 3 -2.082 -9.945 -1.333 1.00 0.00 N ATOM 38 CA LYS A 3 -2.159 -8.748 -2.153 1.00 0.00 C ATOM 39 C LYS A 3 -2.302 -7.523 -1.248 1.00 0.00 C ATOM 40 O LYS A 3 -2.530 -6.415 -1.730 1.00 0.00 O ATOM 41 CB LYS A 3 -3.278 -8.881 -3.189 1.00 0.00 C ATOM 42 CG LYS A 3 -2.721 -8.792 -4.612 1.00 0.00 C ATOM 43 CD LYS A 3 -3.663 -9.465 -5.612 1.00 0.00 C ATOM 44 CE LYS A 3 -2.900 -9.934 -6.852 1.00 0.00 C ATOM 45 NZ LYS A 3 -3.755 -10.806 -7.687 1.00 0.00 N ATOM 0 HA LYS A 3 -1.240 -8.617 -2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.792 -9.833 -3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.017 -8.095 -3.034 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.580 -7.747 -4.887 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.741 -9.267 -4.653 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.154 -10.316 -5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.447 -8.767 -5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.573 -9.072 -7.433 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.003 -10.475 -6.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.222 -11.116 -8.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.046 -11.638 -7.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.599 -10.278 -7.989 1.00 0.00 H new ATOM 58 N ASP A 4 -2.163 -7.764 0.047 1.00 0.00 N ATOM 59 CA ASP A 4 -2.273 -6.694 1.024 1.00 0.00 C ATOM 60 C ASP A 4 -0.938 -5.953 1.115 1.00 0.00 C ATOM 61 O ASP A 4 -0.890 -4.805 1.555 1.00 0.00 O ATOM 62 CB ASP A 4 -2.603 -7.247 2.412 1.00 0.00 C ATOM 63 CG ASP A 4 -3.872 -6.679 3.050 1.00 0.00 C ATOM 64 OD1 ASP A 4 -3.895 -5.528 3.511 1.00 0.00 O ATOM 65 OD2 ASP A 4 -4.881 -7.481 3.063 1.00 0.00 O ATOM 0 H ASP A 4 -1.975 -8.685 0.443 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.072 -6.025 0.703 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.704 -8.330 2.340 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.761 -7.049 3.075 1.00 0.00 H new ATOM 71 N LEU A 5 0.114 -6.639 0.692 1.00 0.00 N ATOM 72 CA LEU A 5 1.446 -6.060 0.721 1.00 0.00 C ATOM 73 C LEU A 5 1.484 -4.834 -0.194 1.00 0.00 C ATOM 74 O LEU A 5 2.230 -3.889 0.060 1.00 0.00 O ATOM 75 CB LEU A 5 2.497 -7.118 0.376 1.00 0.00 C ATOM 76 CG LEU A 5 3.800 -7.054 1.177 1.00 0.00 C ATOM 77 CD1 LEU A 5 4.451 -8.435 1.275 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.753 -6.010 0.591 1.00 0.00 C ATOM 0 H LEU A 5 0.070 -7.591 0.327 1.00 0.00 H new ATOM 0 HA LEU A 5 1.691 -5.716 1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.053 -8.103 0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.740 -7.029 -0.683 1.00 0.00 H new ATOM 0 HG LEU A 5 3.562 -6.738 2.193 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.375 -8.362 1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.769 -9.124 1.772 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.674 -8.804 0.274 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.671 -5.985 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.989 -6.271 -0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.279 -5.029 0.617 1.00 0.00 H new ATOM 90 N ARG A 6 0.670 -4.889 -1.238 1.00 0.00 N ATOM 91 CA ARG A 6 0.602 -3.795 -2.192 1.00 0.00 C ATOM 92 C ARG A 6 -0.173 -2.619 -1.596 1.00 0.00 C ATOM 93 O ARG A 6 -0.035 -1.484 -2.052 1.00 0.00 O ATOM 94 CB ARG A 6 -0.075 -4.238 -3.491 1.00 0.00 C ATOM 95 CG ARG A 6 0.614 -3.616 -4.708 1.00 0.00 C ATOM 96 CD ARG A 6 1.069 -4.697 -5.690 1.00 0.00 C ATOM 97 NE ARG A 6 2.228 -5.430 -5.134 1.00 0.00 N ATOM 98 CZ ARG A 6 2.595 -6.670 -5.521 1.00 0.00 C ATOM 99 NH1 ARG A 6 1.896 -7.327 -6.471 1.00 0.00 N ATOM 100 NH2 ARG A 6 3.648 -7.232 -4.956 1.00 0.00 N ATOM 0 H ARG A 6 0.052 -5.674 -1.444 1.00 0.00 H new ATOM 0 HA ARG A 6 1.623 -3.486 -2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.046 -5.325 -3.568 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.125 -3.948 -3.475 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.071 -2.930 -5.207 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.473 -3.029 -4.384 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.250 -5.389 -5.886 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.339 -4.243 -6.644 1.00 0.00 H new ATOM 0 HE ARG A 6 2.784 -4.970 -4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.083 -6.887 -6.902 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.181 -8.264 -6.757 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.171 -6.730 -4.239 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.939 -8.168 -5.237 1.00 0.00 H new ATOM 114 N HIS A 7 -0.971 -2.930 -0.585 1.00 0.00 N ATOM 115 CA HIS A 7 -1.770 -1.912 0.079 1.00 0.00 C ATOM 116 C HIS A 7 -0.873 -1.069 0.987 1.00 0.00 C ATOM 117 O HIS A 7 -1.213 0.064 1.322 1.00 0.00 O ATOM 118 CB HIS A 7 -2.944 -2.546 0.827 1.00 0.00 C ATOM 119 CG HIS A 7 -4.284 -2.325 0.167 1.00 0.00 C ATOM 120 ND1 HIS A 7 -4.994 -3.341 -0.447 1.00 0.00 N ATOM 121 CD2 HIS A 7 -5.035 -1.195 0.033 1.00 0.00 C ATOM 122 CE1 HIS A 7 -6.120 -2.835 -0.926 1.00 0.00 C ATOM 123 NE2 HIS A 7 -6.144 -1.504 -0.629 1.00 0.00 N ATOM 0 H HIS A 7 -1.082 -3.872 -0.209 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.207 -1.244 -0.663 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.768 -3.618 0.918 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.978 -2.142 1.839 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.772 -0.215 0.403 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.885 -3.380 -1.458 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.890 -0.854 -0.875 1.00 0.00 H new ATOM 131 N ALA A 8 0.254 -1.655 1.362 1.00 0.00 N ATOM 132 CA ALA A 8 1.203 -0.972 2.225 1.00 0.00 C ATOM 133 C ALA A 8 1.815 0.209 1.469 1.00 0.00 C ATOM 134 O ALA A 8 2.178 1.217 2.074 1.00 0.00 O ATOM 135 CB ALA A 8 2.261 -1.966 2.710 1.00 0.00 C ATOM 0 H ALA A 8 0.532 -2.596 1.084 1.00 0.00 H new ATOM 0 HA ALA A 8 0.702 -0.574 3.107 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.972 -1.453 3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.778 -2.769 3.266 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.787 -2.385 1.852 1.00 0.00 H new ATOM 141 N PHE A 9 1.911 0.045 0.157 1.00 0.00 N ATOM 142 CA PHE A 9 2.473 1.086 -0.687 1.00 0.00 C ATOM 143 C PHE A 9 1.593 2.337 -0.675 1.00 0.00 C ATOM 144 O PHE A 9 2.069 3.438 -0.945 1.00 0.00 O ATOM 145 CB PHE A 9 2.525 0.527 -2.110 1.00 0.00 C ATOM 146 CG PHE A 9 3.903 0.007 -2.525 1.00 0.00 C ATOM 147 CD1 PHE A 9 4.266 -1.269 -2.229 1.00 0.00 C ATOM 148 CD2 PHE A 9 4.765 0.822 -3.190 1.00 0.00 C ATOM 149 CE1 PHE A 9 5.545 -1.751 -2.614 1.00 0.00 C ATOM 150 CE2 PHE A 9 6.044 0.340 -3.575 1.00 0.00 C ATOM 151 CZ PHE A 9 6.407 -0.936 -3.278 1.00 0.00 C ATOM 0 H PHE A 9 1.609 -0.792 -0.341 1.00 0.00 H new ATOM 0 HA PHE A 9 3.461 1.367 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.801 -0.283 -2.198 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.217 1.307 -2.807 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.582 -1.916 -1.701 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.477 1.836 -3.425 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.833 -2.765 -2.379 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.728 0.987 -4.104 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.380 -1.302 -3.570 1.00 0.00 H new ATOM 161 N ARG A 10 0.323 2.125 -0.359 1.00 0.00 N ATOM 162 CA ARG A 10 -0.627 3.223 -0.308 1.00 0.00 C ATOM 163 C ARG A 10 -0.341 4.120 0.898 1.00 0.00 C ATOM 164 O ARG A 10 -0.713 5.291 0.907 1.00 0.00 O ATOM 165 CB ARG A 10 -2.064 2.703 -0.218 1.00 0.00 C ATOM 166 CG ARG A 10 -2.980 3.452 -1.188 1.00 0.00 C ATOM 167 CD ARG A 10 -3.472 2.527 -2.303 1.00 0.00 C ATOM 168 NE ARG A 10 -4.932 2.319 -2.181 1.00 0.00 N ATOM 169 CZ ARG A 10 -5.861 3.200 -2.609 1.00 0.00 C ATOM 170 NH1 ARG A 10 -5.488 4.359 -3.192 1.00 0.00 N ATOM 171 NH2 ARG A 10 -7.139 2.911 -2.449 1.00 0.00 N ATOM 0 H ARG A 10 -0.069 1.210 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.516 3.799 -1.227 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.083 1.637 -0.444 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.434 2.820 0.801 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.833 3.860 -0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.444 4.296 -1.621 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.238 2.960 -3.276 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.954 1.570 -2.247 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.257 1.455 -1.746 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.498 4.574 -3.312 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.196 5.020 -3.513 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.412 2.033 -2.008 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.854 3.566 -2.767 1.00 0.00 H new ATOM 185 N SER A 11 0.319 3.534 1.886 1.00 0.00 N ATOM 186 CA SER A 11 0.662 4.265 3.094 1.00 0.00 C ATOM 187 C SER A 11 1.836 5.207 2.821 1.00 0.00 C ATOM 188 O SER A 11 2.106 6.112 3.608 1.00 0.00 O ATOM 189 CB SER A 11 1.003 3.309 4.238 1.00 0.00 C ATOM 190 OG SER A 11 1.105 3.986 5.488 1.00 0.00 O ATOM 0 H SER A 11 0.625 2.561 1.875 1.00 0.00 H new ATOM 0 HA SER A 11 -0.205 4.854 3.395 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.237 2.537 4.306 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.945 2.805 4.021 1.00 0.00 H new ATOM 0 HG SER A 11 1.425 4.900 5.340 1.00 0.00 H new ATOM 196 N MET A 12 2.504 4.960 1.703 1.00 0.00 N ATOM 197 CA MET A 12 3.643 5.775 1.317 1.00 0.00 C ATOM 198 C MET A 12 3.196 6.997 0.514 1.00 0.00 C ATOM 199 O MET A 12 3.972 7.930 0.311 1.00 0.00 O ATOM 200 CB MET A 12 4.609 4.936 0.477 1.00 0.00 C ATOM 201 CG MET A 12 5.915 4.683 1.233 1.00 0.00 C ATOM 202 SD MET A 12 7.222 4.295 0.081 1.00 0.00 S ATOM 203 CE MET A 12 7.427 2.555 0.417 1.00 0.00 C ATOM 0 H MET A 12 2.278 4.207 1.053 1.00 0.00 H new ATOM 0 HA MET A 12 4.142 6.122 2.222 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.142 3.985 0.221 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.821 5.449 -0.461 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.183 5.563 1.817 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.784 3.861 1.937 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.212 2.151 -0.222 1.00 0.00 H new ATOM 0 HE2 MET A 12 7.703 2.416 1.462 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.491 2.033 0.217 1.00 0.00 H new ATOM 213 N PHE A 13 1.946 6.954 0.077 1.00 0.00 N ATOM 214 CA PHE A 13 1.386 8.046 -0.700 1.00 0.00 C ATOM 215 C PHE A 13 1.301 9.325 0.135 1.00 0.00 C ATOM 216 O PHE A 13 1.753 10.384 -0.297 1.00 0.00 O ATOM 217 CB PHE A 13 -0.026 7.624 -1.112 1.00 0.00 C ATOM 218 CG PHE A 13 -0.274 7.671 -2.621 1.00 0.00 C ATOM 219 CD1 PHE A 13 0.548 6.995 -3.467 1.00 0.00 C ATOM 220 CD2 PHE A 13 -1.318 8.391 -3.116 1.00 0.00 C ATOM 221 CE1 PHE A 13 0.317 7.039 -4.868 1.00 0.00 C ATOM 222 CE2 PHE A 13 -1.548 8.434 -4.517 1.00 0.00 C ATOM 223 CZ PHE A 13 -0.726 7.758 -5.363 1.00 0.00 C ATOM 0 H PHE A 13 1.305 6.179 0.247 1.00 0.00 H new ATOM 0 HA PHE A 13 2.018 8.250 -1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.210 6.611 -0.755 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.748 8.273 -0.615 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.377 6.425 -3.074 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.971 8.929 -2.444 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.970 6.502 -5.540 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.377 9.004 -4.911 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.901 7.792 -6.428 1.00 0.00 H new ATOM 233 N PRO A 14 0.701 9.181 1.347 1.00 0.00 N ATOM 234 CA PRO A 14 0.549 10.312 2.246 1.00 0.00 C ATOM 235 C PRO A 14 1.882 10.667 2.910 1.00 0.00 C ATOM 236 O PRO A 14 2.074 11.797 3.358 1.00 0.00 O ATOM 237 CB PRO A 14 -0.515 9.882 3.244 1.00 0.00 C ATOM 238 CG PRO A 14 -0.585 8.367 3.152 1.00 0.00 C ATOM 239 CD PRO A 14 0.152 7.943 1.892 1.00 0.00 C ATOM 0 HA PRO A 14 0.246 11.222 1.729 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.255 10.200 4.254 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.479 10.333 3.006 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.132 7.910 4.032 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.622 8.034 3.118 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.941 7.226 2.118 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.522 7.463 1.182 1.00 0.00 H new ATOM 247 N SER A 15 2.767 9.682 2.950 1.00 0.00 N ATOM 248 CA SER A 15 4.076 9.877 3.551 1.00 0.00 C ATOM 249 C SER A 15 5.042 10.467 2.520 1.00 0.00 C ATOM 250 O SER A 15 6.020 11.117 2.884 1.00 0.00 O ATOM 251 CB SER A 15 4.628 8.562 4.105 1.00 0.00 C ATOM 252 OG SER A 15 5.954 8.710 4.608 1.00 0.00 O ATOM 0 H SER A 15 2.604 8.747 2.576 1.00 0.00 H new ATOM 0 HA SER A 15 3.971 10.575 4.382 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.976 8.202 4.901 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.620 7.806 3.320 1.00 0.00 H new ATOM 0 HG SER A 15 6.271 7.850 4.954 1.00 0.00 H new ATOM 258 N SER A 16 4.733 10.217 1.257 1.00 0.00 N ATOM 259 CA SER A 16 5.561 10.715 0.172 1.00 0.00 C ATOM 260 C SER A 16 5.481 12.242 0.110 1.00 0.00 C ATOM 261 O SER A 16 6.305 12.885 -0.540 1.00 0.00 O ATOM 262 CB SER A 16 5.140 10.106 -1.167 1.00 0.00 C ATOM 263 OG SER A 16 5.976 9.016 -1.545 1.00 0.00 O ATOM 0 H SER A 16 3.921 9.676 0.960 1.00 0.00 H new ATOM 0 HA SER A 16 6.592 10.420 0.366 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.107 9.764 -1.101 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.173 10.873 -1.940 1.00 0.00 H new ATOM 0 HG SER A 16 5.683 8.203 -1.082 1.00 0.00 H new ATOM 269 N GLU A 17 4.481 12.778 0.794 1.00 0.00 N ATOM 270 CA GLU A 17 4.282 14.217 0.826 1.00 0.00 C ATOM 271 C GLU A 17 5.042 14.832 2.002 1.00 0.00 C ATOM 272 O GLU A 17 6.172 14.441 2.289 1.00 0.00 O ATOM 273 CB GLU A 17 2.794 14.564 0.891 1.00 0.00 C ATOM 274 CG GLU A 17 2.564 16.050 0.617 1.00 0.00 C ATOM 275 CD GLU A 17 1.228 16.278 -0.094 1.00 0.00 C ATOM 276 OE1 GLU A 17 0.315 15.448 0.026 1.00 0.00 O ATOM 277 OE2 GLU A 17 1.157 17.362 -0.788 1.00 0.00 O ATOM 0 H GLU A 17 3.800 12.241 1.331 1.00 0.00 H new ATOM 0 HA GLU A 17 4.679 14.640 -0.097 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.246 13.967 0.162 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.400 14.307 1.874 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.579 16.603 1.556 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.377 16.440 0.005 1.00 0.00 H new