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= -0.0706 X(o=-0.071,f=-0.019) USER MOD Single : A 11 SER OG : rot -21:sc= 0.0722 USER MOD Single : A 12 MET CE :methyl -150:sc= -0.0776 (180deg=-1.44) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -14:sc= 0.111! USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 3 -1.890 -9.392 -1.212 1.00 0.00 N ATOM 38 CA LYS A 3 -2.303 -8.248 -2.008 1.00 0.00 C ATOM 39 C LYS A 3 -2.418 -7.018 -1.105 1.00 0.00 C ATOM 40 O LYS A 3 -2.341 -5.887 -1.579 1.00 0.00 O ATOM 41 CB LYS A 3 -3.585 -8.567 -2.779 1.00 0.00 C ATOM 42 CG LYS A 3 -4.783 -8.665 -1.833 1.00 0.00 C ATOM 43 CD LYS A 3 -5.452 -10.038 -1.935 1.00 0.00 C ATOM 44 CE LYS A 3 -6.656 -10.132 -0.995 1.00 0.00 C ATOM 45 NZ LYS A 3 -7.305 -11.456 -1.118 1.00 0.00 N ATOM 0 HA LYS A 3 -1.552 -8.019 -2.764 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.768 -7.793 -3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.465 -9.507 -3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.456 -8.491 -0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.506 -7.886 -2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.773 -10.215 -2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.731 -10.817 -1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.335 -9.972 0.034 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.372 -9.345 -1.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.120 -11.504 -0.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.628 -11.595 -2.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.623 -12.201 -0.870 1.00 0.00 H new ATOM 58 N ASP A 4 -2.599 -7.284 0.181 1.00 0.00 N ATOM 59 CA ASP A 4 -2.725 -6.212 1.155 1.00 0.00 C ATOM 60 C ASP A 4 -1.368 -5.532 1.337 1.00 0.00 C ATOM 61 O ASP A 4 -1.297 -4.391 1.791 1.00 0.00 O ATOM 62 CB ASP A 4 -3.169 -6.754 2.514 1.00 0.00 C ATOM 63 CG ASP A 4 -4.604 -6.405 2.913 1.00 0.00 C ATOM 64 OD1 ASP A 4 -5.480 -6.224 2.054 1.00 0.00 O ATOM 65 OD2 ASP A 4 -4.812 -6.320 4.184 1.00 0.00 O ATOM 0 H ASP A 4 -2.661 -8.225 0.571 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.470 -5.507 0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.064 -7.839 2.507 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.492 -6.373 3.279 1.00 0.00 H new ATOM 71 N LEU A 5 -0.323 -6.260 0.972 1.00 0.00 N ATOM 72 CA LEU A 5 1.029 -5.741 1.089 1.00 0.00 C ATOM 73 C LEU A 5 1.179 -4.513 0.190 1.00 0.00 C ATOM 74 O LEU A 5 1.947 -3.603 0.498 1.00 0.00 O ATOM 75 CB LEU A 5 2.053 -6.842 0.803 1.00 0.00 C ATOM 76 CG LEU A 5 3.266 -6.889 1.734 1.00 0.00 C ATOM 77 CD1 LEU A 5 3.113 -7.997 2.777 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.564 -7.027 0.937 1.00 0.00 C ATOM 0 H LEU A 5 -0.385 -7.206 0.595 1.00 0.00 H new ATOM 0 HA LEU A 5 1.224 -5.414 2.110 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.545 -7.805 0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.410 -6.722 -0.220 1.00 0.00 H new ATOM 0 HG LEU A 5 3.319 -5.944 2.274 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.989 -8.009 3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.220 -7.813 3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.021 -8.960 2.274 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.411 -7.058 1.623 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.536 -7.947 0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.672 -6.175 0.266 1.00 0.00 H new ATOM 90 N ARG A 6 0.432 -4.525 -0.905 1.00 0.00 N ATOM 91 CA ARG A 6 0.473 -3.424 -1.851 1.00 0.00 C ATOM 92 C ARG A 6 -0.287 -2.219 -1.295 1.00 0.00 C ATOM 93 O ARG A 6 -0.072 -1.088 -1.731 1.00 0.00 O ATOM 94 CB ARG A 6 -0.138 -3.828 -3.194 1.00 0.00 C ATOM 95 CG ARG A 6 0.925 -4.411 -4.127 1.00 0.00 C ATOM 96 CD ARG A 6 0.509 -5.794 -4.636 1.00 0.00 C ATOM 97 NE ARG A 6 1.623 -6.412 -5.388 1.00 0.00 N ATOM 98 CZ ARG A 6 1.728 -7.735 -5.633 1.00 0.00 C ATOM 99 NH1 ARG A 6 0.785 -8.592 -5.187 1.00 0.00 N ATOM 100 NH2 ARG A 6 2.767 -8.179 -6.316 1.00 0.00 N ATOM 0 H ARG A 6 -0.205 -5.281 -1.157 1.00 0.00 H new ATOM 0 HA ARG A 6 1.519 -3.159 -2.006 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.927 -4.562 -3.032 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.602 -2.960 -3.663 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.080 -3.740 -4.972 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.876 -4.484 -3.600 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.229 -6.430 -3.797 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.369 -5.706 -5.276 1.00 0.00 H new ATOM 0 HE ARG A 6 2.358 -5.800 -5.743 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.015 -8.241 -4.660 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.872 -9.590 -5.377 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.475 -7.525 -6.650 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.862 -9.176 -6.510 1.00 0.00 H new ATOM 114 N HIS A 7 -1.161 -2.499 -0.340 1.00 0.00 N ATOM 115 CA HIS A 7 -1.954 -1.452 0.281 1.00 0.00 C ATOM 116 C HIS A 7 -1.081 -0.654 1.251 1.00 0.00 C ATOM 117 O HIS A 7 -1.392 0.492 1.573 1.00 0.00 O ATOM 118 CB HIS A 7 -3.201 -2.037 0.948 1.00 0.00 C ATOM 119 CG HIS A 7 -4.432 -2.016 0.076 1.00 0.00 C ATOM 120 ND1 HIS A 7 -5.176 -3.151 -0.199 1.00 0.00 N ATOM 121 CD2 HIS A 7 -5.042 -0.988 -0.580 1.00 0.00 C ATOM 122 CE1 HIS A 7 -6.185 -2.808 -0.986 1.00 0.00 C ATOM 123 NE2 HIS A 7 -6.101 -1.467 -1.222 1.00 0.00 N ATOM 0 H HIS A 7 -1.338 -3.437 0.019 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.312 -0.761 -0.482 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.994 -3.066 1.242 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.407 -1.480 1.862 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.718 0.042 -0.578 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.942 -3.474 -1.373 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.745 -0.923 -1.796 1.00 0.00 H new ATOM 131 N ALA A 8 -0.007 -1.292 1.693 1.00 0.00 N ATOM 132 CA ALA A 8 0.913 -0.655 2.620 1.00 0.00 C ATOM 133 C ALA A 8 1.623 0.502 1.914 1.00 0.00 C ATOM 134 O ALA A 8 1.990 1.490 2.549 1.00 0.00 O ATOM 135 CB ALA A 8 1.894 -1.697 3.162 1.00 0.00 C ATOM 0 H ALA A 8 0.247 -2.243 1.426 1.00 0.00 H new ATOM 0 HA ALA A 8 0.374 -0.240 3.472 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.584 -1.220 3.857 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.342 -2.482 3.680 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.455 -2.133 2.335 1.00 0.00 H new ATOM 141 N PHE A 9 1.794 0.342 0.611 1.00 0.00 N ATOM 142 CA PHE A 9 2.453 1.361 -0.188 1.00 0.00 C ATOM 143 C PHE A 9 1.629 2.650 -0.222 1.00 0.00 C ATOM 144 O PHE A 9 2.168 3.731 -0.452 1.00 0.00 O ATOM 145 CB PHE A 9 2.572 0.809 -1.610 1.00 0.00 C ATOM 146 CG PHE A 9 3.950 0.233 -1.941 1.00 0.00 C ATOM 147 CD1 PHE A 9 4.231 -1.066 -1.654 1.00 0.00 C ATOM 148 CD2 PHE A 9 4.894 1.020 -2.523 1.00 0.00 C ATOM 149 CE1 PHE A 9 5.510 -1.601 -1.961 1.00 0.00 C ATOM 150 CE2 PHE A 9 6.174 0.486 -2.830 1.00 0.00 C ATOM 151 CZ PHE A 9 6.455 -0.814 -2.542 1.00 0.00 C ATOM 0 H PHE A 9 1.488 -0.478 0.088 1.00 0.00 H new ATOM 0 HA PHE A 9 3.428 1.595 0.240 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.821 0.031 -1.751 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.343 1.605 -2.318 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.481 -1.691 -1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.670 2.052 -2.752 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.732 -2.633 -1.733 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.924 1.111 -3.292 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.428 -1.221 -2.775 1.00 0.00 H new ATOM 161 N ARG A 10 0.334 2.492 0.011 1.00 0.00 N ATOM 162 CA ARG A 10 -0.570 3.630 0.012 1.00 0.00 C ATOM 163 C ARG A 10 -0.322 4.506 1.240 1.00 0.00 C ATOM 164 O ARG A 10 -0.645 5.693 1.236 1.00 0.00 O ATOM 165 CB ARG A 10 -2.030 3.172 0.006 1.00 0.00 C ATOM 166 CG ARG A 10 -2.439 2.660 -1.377 1.00 0.00 C ATOM 167 CD ARG A 10 -3.937 2.864 -1.617 1.00 0.00 C ATOM 168 NE ARG A 10 -4.170 4.170 -2.272 1.00 0.00 N ATOM 169 CZ ARG A 10 -5.371 4.784 -2.329 1.00 0.00 C ATOM 170 NH1 ARG A 10 -6.459 4.214 -1.768 1.00 0.00 N ATOM 171 NH2 ARG A 10 -5.465 5.950 -2.941 1.00 0.00 N ATOM 0 H ARG A 10 -0.111 1.594 0.200 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.378 4.207 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.171 2.384 0.746 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.676 4.001 0.297 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.870 3.183 -2.145 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.194 1.601 -1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.327 2.060 -2.241 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.475 2.822 -0.670 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.374 4.635 -2.708 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.377 3.313 -1.297 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.363 4.684 -1.815 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.638 6.373 -3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.365 6.427 -2.993 1.00 0.00 H new ATOM 185 N SER A 11 0.249 3.886 2.264 1.00 0.00 N ATOM 186 CA SER A 11 0.544 4.595 3.498 1.00 0.00 C ATOM 187 C SER A 11 1.773 5.487 3.308 1.00 0.00 C ATOM 188 O SER A 11 2.030 6.376 4.118 1.00 0.00 O ATOM 189 CB SER A 11 0.771 3.618 4.653 1.00 0.00 C ATOM 190 OG SER A 11 1.001 4.294 5.886 1.00 0.00 O ATOM 0 H SER A 11 0.515 2.901 2.264 1.00 0.00 H new ATOM 0 HA SER A 11 -0.314 5.218 3.748 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.097 2.967 4.753 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.624 2.979 4.425 1.00 0.00 H new ATOM 0 HG SER A 11 1.298 5.211 5.706 1.00 0.00 H new ATOM 196 N MET A 12 2.499 5.218 2.232 1.00 0.00 N ATOM 197 CA MET A 12 3.695 5.985 1.926 1.00 0.00 C ATOM 198 C MET A 12 3.352 7.230 1.106 1.00 0.00 C ATOM 199 O MET A 12 4.179 8.128 0.961 1.00 0.00 O ATOM 200 CB MET A 12 4.676 5.110 1.141 1.00 0.00 C ATOM 201 CG MET A 12 5.929 4.815 1.968 1.00 0.00 C ATOM 202 SD MET A 12 5.781 3.219 2.753 1.00 0.00 S ATOM 203 CE MET A 12 4.842 3.671 4.202 1.00 0.00 C ATOM 0 H MET A 12 2.282 4.480 1.562 1.00 0.00 H new ATOM 0 HA MET A 12 4.150 6.304 2.864 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.191 4.174 0.862 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.957 5.612 0.215 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.810 4.834 1.327 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.067 5.589 2.723 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.095 3.001 5.023 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.079 4.697 4.484 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.777 3.592 3.985 1.00 0.00 H new ATOM 213 N PHE A 13 2.132 7.243 0.591 1.00 0.00 N ATOM 214 CA PHE A 13 1.670 8.363 -0.211 1.00 0.00 C ATOM 215 C PHE A 13 1.586 9.640 0.628 1.00 0.00 C ATOM 216 O PHE A 13 2.110 10.681 0.235 1.00 0.00 O ATOM 217 CB PHE A 13 0.270 8.005 -0.715 1.00 0.00 C ATOM 218 CG PHE A 13 0.121 8.072 -2.236 1.00 0.00 C ATOM 219 CD1 PHE A 13 0.545 9.172 -2.914 1.00 0.00 C ATOM 220 CD2 PHE A 13 -0.438 7.030 -2.911 1.00 0.00 C ATOM 221 CE1 PHE A 13 0.406 9.234 -4.326 1.00 0.00 C ATOM 222 CE2 PHE A 13 -0.576 7.093 -4.323 1.00 0.00 C ATOM 223 CZ PHE A 13 -0.152 8.193 -5.000 1.00 0.00 C ATOM 0 H PHE A 13 1.449 6.496 0.713 1.00 0.00 H new ATOM 0 HA PHE A 13 2.364 8.544 -1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.021 6.998 -0.380 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.453 8.681 -0.259 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.988 9.999 -2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.776 6.157 -2.373 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.743 10.107 -4.864 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.018 6.266 -4.859 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.258 8.240 -6.074 1.00 0.00 H new ATOM 233 N PRO A 14 0.904 9.515 1.798 1.00 0.00 N ATOM 234 CA PRO A 14 0.746 10.647 2.695 1.00 0.00 C ATOM 235 C PRO A 14 2.047 10.939 3.444 1.00 0.00 C ATOM 236 O PRO A 14 2.259 12.057 3.914 1.00 0.00 O ATOM 237 CB PRO A 14 -0.397 10.258 3.619 1.00 0.00 C ATOM 238 CG PRO A 14 -0.526 8.747 3.511 1.00 0.00 C ATOM 239 CD PRO A 14 0.270 8.298 2.296 1.00 0.00 C ATOM 0 HA PRO A 14 0.518 11.573 2.168 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.189 10.560 4.646 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.323 10.751 3.323 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.149 8.266 4.414 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.572 8.459 3.410 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.012 7.546 2.565 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.377 7.851 1.541 1.00 0.00 H new ATOM 247 N SER A 15 2.885 9.917 3.533 1.00 0.00 N ATOM 248 CA SER A 15 4.160 10.051 4.217 1.00 0.00 C ATOM 249 C SER A 15 5.213 10.604 3.255 1.00 0.00 C ATOM 250 O SER A 15 6.194 11.210 3.684 1.00 0.00 O ATOM 251 CB SER A 15 4.619 8.711 4.793 1.00 0.00 C ATOM 252 OG SER A 15 5.733 8.860 5.669 1.00 0.00 O ATOM 0 H SER A 15 2.706 8.992 3.143 1.00 0.00 H new ATOM 0 HA SER A 15 4.033 10.747 5.046 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.793 8.246 5.332 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.886 8.038 3.978 1.00 0.00 H new ATOM 0 HG SER A 15 5.995 7.982 6.017 1.00 0.00 H new ATOM 258 N SER A 16 4.976 10.376 1.971 1.00 0.00 N ATOM 259 CA SER A 16 5.893 10.843 0.945 1.00 0.00 C ATOM 260 C SER A 16 5.585 12.300 0.595 1.00 0.00 C ATOM 261 O SER A 16 6.373 12.959 -0.083 1.00 0.00 O ATOM 262 CB SER A 16 5.811 9.967 -0.306 1.00 0.00 C ATOM 263 OG SER A 16 6.381 10.608 -1.444 1.00 0.00 O ATOM 0 H SER A 16 4.162 9.874 1.618 1.00 0.00 H new ATOM 0 HA SER A 16 6.908 10.776 1.335 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.328 9.025 -0.124 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.768 9.724 -0.511 1.00 0.00 H new ATOM 0 HG SER A 16 6.512 11.560 -1.252 1.00 0.00 H new ATOM 269 N GLU A 17 4.438 12.761 1.071 1.00 0.00 N ATOM 270 CA GLU A 17 4.018 14.128 0.816 1.00 0.00 C ATOM 271 C GLU A 17 4.427 15.036 1.977 1.00 0.00 C ATOM 272 O GLU A 17 3.677 15.929 2.367 1.00 0.00 O ATOM 273 CB GLU A 17 2.509 14.201 0.570 1.00 0.00 C ATOM 274 CG GLU A 17 2.146 15.438 -0.254 1.00 0.00 C ATOM 275 CD GLU A 17 1.091 16.283 0.461 1.00 0.00 C ATOM 276 OE1 GLU A 17 1.033 16.285 1.700 1.00 0.00 O ATOM 277 OE2 GLU A 17 0.312 16.956 -0.317 1.00 0.00 O ATOM 0 H GLU A 17 3.786 12.212 1.632 1.00 0.00 H new ATOM 0 HA GLU A 17 4.519 14.478 -0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.178 13.303 0.049 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.982 14.228 1.524 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.039 16.037 -0.429 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.771 15.132 -1.230 1.00 0.00 H new