USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 39:sc= 0.25 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.193 -1.275 2.461 1.00 0.00 N ATOM 77 CA PHE A 7 -5.229 -2.372 2.158 1.00 0.00 C ATOM 78 C PHE A 7 -4.175 -1.890 1.157 1.00 0.00 C ATOM 79 O PHE A 7 -2.998 -1.848 1.453 1.00 0.00 O ATOM 80 CB PHE A 7 -6.078 -3.488 1.548 1.00 0.00 C ATOM 81 CG PHE A 7 -5.538 -4.829 1.984 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.271 -5.069 3.338 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.304 -5.831 1.036 1.00 0.00 C ATOM 84 CE1 PHE A 7 -4.769 -6.311 3.742 1.00 0.00 C ATOM 85 CE2 PHE A 7 -4.803 -7.074 1.441 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.536 -7.315 2.794 1.00 0.00 C ATOM 0 HA PHE A 7 -4.693 -2.707 3.046 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.116 -3.383 1.863 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.066 -3.415 0.460 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.453 -4.296 4.070 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.510 -5.646 -0.008 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.561 -6.495 4.786 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.622 -7.847 0.709 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.151 -8.274 3.106 1.00 0.00 H new ATOM 96 N PHE A 8 -4.590 -1.526 -0.025 1.00 0.00 N ATOM 97 CA PHE A 8 -3.611 -1.046 -1.043 1.00 0.00 C ATOM 98 C PHE A 8 -2.674 -0.005 -0.424 1.00 0.00 C ATOM 99 O PHE A 8 -1.467 -0.107 -0.520 1.00 0.00 O ATOM 100 CB PHE A 8 -4.462 -0.415 -2.144 1.00 0.00 C ATOM 101 CG PHE A 8 -4.570 -1.372 -3.308 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.531 -1.457 -4.242 1.00 0.00 C ATOM 103 CD2 PHE A 8 -5.709 -2.174 -3.452 1.00 0.00 C ATOM 104 CE1 PHE A 8 -3.631 -2.345 -5.321 1.00 0.00 C ATOM 105 CE2 PHE A 8 -5.808 -3.061 -4.530 1.00 0.00 C ATOM 106 CZ PHE A 8 -4.769 -3.147 -5.465 1.00 0.00 C ATOM 0 H PHE A 8 -5.563 -1.540 -0.330 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.983 -1.851 -1.425 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.455 -0.178 -1.761 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.015 0.524 -2.471 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.653 -0.838 -4.131 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.511 -2.108 -2.731 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.830 -2.411 -6.042 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.686 -3.680 -4.641 1.00 0.00 H new ATOM 0 HZ PHE A 8 -4.846 -3.832 -6.297 1.00 0.00 H new ATOM 116 N ARG A 9 -3.220 0.995 0.211 1.00 0.00 N ATOM 117 CA ARG A 9 -2.360 2.042 0.835 1.00 0.00 C ATOM 118 C ARG A 9 -1.302 1.390 1.729 1.00 0.00 C ATOM 119 O ARG A 9 -0.121 1.654 1.604 1.00 0.00 O ATOM 120 CB ARG A 9 -3.316 2.894 1.670 1.00 0.00 C ATOM 121 CG ARG A 9 -3.481 4.267 1.015 1.00 0.00 C ATOM 122 CD ARG A 9 -3.627 5.337 2.099 1.00 0.00 C ATOM 123 NE ARG A 9 -2.652 6.399 1.724 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.783 7.035 0.592 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.615 8.037 0.500 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.083 6.670 -0.447 1.00 0.00 N ATOM 0 H ARG A 9 -4.224 1.133 0.325 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.827 2.637 0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.284 2.399 1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.929 3.007 2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.619 4.487 0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.357 4.269 0.367 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.644 5.728 2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.408 4.931 3.087 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.882 6.629 2.352 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.162 8.322 1.312 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.718 8.535 -0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.433 5.887 -0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.186 7.167 -1.332 1.00 0.00 H new ATOM 140 N LEU A 10 -1.713 0.539 2.629 1.00 0.00 N ATOM 141 CA LEU A 10 -0.729 -0.130 3.527 1.00 0.00 C ATOM 142 C LEU A 10 0.298 -0.907 2.701 1.00 0.00 C ATOM 143 O LEU A 10 1.484 -0.855 2.959 1.00 0.00 O ATOM 144 CB LEU A 10 -1.560 -1.084 4.385 1.00 0.00 C ATOM 145 CG LEU A 10 -1.429 -0.692 5.858 1.00 0.00 C ATOM 146 CD1 LEU A 10 0.034 -0.805 6.289 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.907 0.750 6.046 1.00 0.00 C ATOM 0 H LEU A 10 -2.687 0.278 2.781 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.173 0.584 4.134 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.606 -1.047 4.080 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.221 -2.110 4.239 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.039 -1.360 6.467 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.127 -0.526 7.338 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.374 -1.832 6.155 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.645 -0.138 5.681 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.814 1.030 7.095 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.298 1.418 5.437 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.950 0.830 5.740 1.00 0.00 H new ATOM 159 N PHE A 11 -0.148 -1.628 1.708 1.00 0.00 N ATOM 160 CA PHE A 11 0.804 -2.407 0.866 1.00 0.00 C ATOM 161 C PHE A 11 1.838 -1.472 0.233 1.00 0.00 C ATOM 162 O PHE A 11 3.029 -1.660 0.377 1.00 0.00 O ATOM 163 CB PHE A 11 -0.062 -3.058 -0.213 1.00 0.00 C ATOM 164 CG PHE A 11 0.797 -3.942 -1.083 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.417 -5.073 -0.537 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.974 -3.634 -2.437 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.215 -5.893 -1.343 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.771 -4.456 -3.244 1.00 0.00 C ATOM 169 CZ PHE A 11 2.390 -5.585 -2.697 1.00 0.00 C ATOM 0 H PHE A 11 -1.130 -1.711 1.444 1.00 0.00 H new ATOM 0 HA PHE A 11 1.357 -3.146 1.445 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.856 -3.645 0.248 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.544 -2.291 -0.819 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.279 -5.313 0.507 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.496 -2.763 -2.859 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.695 -6.763 -0.920 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.908 -4.218 -4.289 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.003 -6.219 -3.320 1.00 0.00 H new ATOM 179 N ASN A 12 1.390 -0.465 -0.466 1.00 0.00 N ATOM 180 CA ASN A 12 2.348 0.482 -1.106 1.00 0.00 C ATOM 181 C ASN A 12 3.257 1.111 -0.046 1.00 0.00 C ATOM 182 O ASN A 12 4.464 1.141 -0.187 1.00 0.00 O ATOM 183 CB ASN A 12 1.472 1.549 -1.763 1.00 0.00 C ATOM 184 CG ASN A 12 2.360 2.599 -2.431 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.528 3.687 -1.916 1.00 0.00 O ATOM 186 ND2 ASN A 12 2.940 2.319 -3.566 1.00 0.00 N ATOM 0 H ASN A 12 0.404 -0.257 -0.622 1.00 0.00 H new ATOM 0 HA ASN A 12 2.997 -0.013 -1.828 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.815 1.090 -2.502 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.833 2.020 -1.016 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.534 3.013 -4.020 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.800 1.406 -3.999 1.00 0.00 H new ATOM 193 N ARG A 13 2.687 1.612 1.016 1.00 0.00 N ATOM 194 CA ARG A 13 3.518 2.237 2.084 1.00 0.00 C ATOM 195 C ARG A 13 4.595 1.257 2.557 1.00 0.00 C ATOM 196 O ARG A 13 5.769 1.571 2.575 1.00 0.00 O ATOM 197 CB ARG A 13 2.540 2.547 3.217 1.00 0.00 C ATOM 198 CG ARG A 13 3.203 3.495 4.219 1.00 0.00 C ATOM 199 CD ARG A 13 2.234 4.626 4.571 1.00 0.00 C ATOM 200 NE ARG A 13 3.104 5.799 4.863 1.00 0.00 N ATOM 201 CZ ARG A 13 3.230 6.754 3.982 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.256 7.603 3.797 1.00 0.00 N ATOM 203 NH2 ARG A 13 4.329 6.859 3.287 1.00 0.00 N ATOM 0 H ARG A 13 1.682 1.616 1.190 1.00 0.00 H new ATOM 0 HA ARG A 13 4.034 3.132 1.735 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.634 3.001 2.816 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.241 1.625 3.716 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.485 2.950 5.120 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.119 3.906 3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.554 4.835 3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.619 4.366 5.433 1.00 0.00 H new ATOM 0 HE ARG A 13 3.602 5.856 5.752 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.397 7.520 4.341 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.354 8.349 3.109 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.090 6.195 3.432 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.428 7.605 2.599 1.00 0.00 H new ATOM 217 N SER A 14 4.205 0.071 2.939 1.00 0.00 N ATOM 218 CA SER A 14 5.207 -0.928 3.409 1.00 0.00 C ATOM 219 C SER A 14 6.228 -1.211 2.303 1.00 0.00 C ATOM 220 O SER A 14 7.415 -1.296 2.550 1.00 0.00 O ATOM 221 CB SER A 14 4.396 -2.183 3.724 1.00 0.00 C ATOM 222 OG SER A 14 4.251 -2.307 5.133 1.00 0.00 O ATOM 0 H SER A 14 3.237 -0.249 2.946 1.00 0.00 H new ATOM 0 HA SER A 14 5.767 -0.577 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.416 -2.125 3.250 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.895 -3.064 3.319 1.00 0.00 H new ATOM 0 HG SER A 14 3.729 -3.111 5.339 1.00 0.00 H new ATOM 228 N PHE A 15 5.776 -1.357 1.088 1.00 0.00 N ATOM 229 CA PHE A 15 6.721 -1.633 -0.031 1.00 0.00 C ATOM 230 C PHE A 15 7.758 -0.512 -0.137 1.00 0.00 C ATOM 231 O PHE A 15 8.948 -0.753 -0.163 1.00 0.00 O ATOM 232 CB PHE A 15 5.849 -1.677 -1.285 1.00 0.00 C ATOM 233 CG PHE A 15 5.967 -3.035 -1.936 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.158 -4.091 -1.503 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.888 -3.236 -2.971 1.00 0.00 C ATOM 236 CE1 PHE A 15 5.268 -5.350 -2.106 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.999 -4.495 -3.573 1.00 0.00 C ATOM 238 CZ PHE A 15 6.189 -5.552 -3.141 1.00 0.00 C ATOM 0 H PHE A 15 4.793 -1.297 0.822 1.00 0.00 H new ATOM 0 HA PHE A 15 7.272 -2.562 0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.810 -1.476 -1.025 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.159 -0.899 -1.983 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.449 -3.935 -0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.512 -2.420 -3.305 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.643 -6.165 -1.773 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.710 -4.651 -4.371 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.275 -6.523 -3.606 1.00 0.00 H new ATOM 248 N THR A 16 7.314 0.714 -0.196 1.00 0.00 N ATOM 249 CA THR A 16 8.274 1.850 -0.299 1.00 0.00 C ATOM 250 C THR A 16 9.162 1.907 0.947 1.00 0.00 C ATOM 251 O THR A 16 10.359 2.095 0.860 1.00 0.00 O ATOM 252 CB THR A 16 7.400 3.102 -0.393 1.00 0.00 C ATOM 253 OG1 THR A 16 6.251 2.935 0.427 1.00 0.00 O ATOM 254 CG2 THR A 16 6.968 3.318 -1.843 1.00 0.00 C ATOM 0 H THR A 16 6.329 0.978 -0.177 1.00 0.00 H new ATOM 0 HA THR A 16 8.938 1.752 -1.158 1.00 0.00 H new ATOM 0 HB THR A 16 7.967 3.969 -0.054 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.504 2.474 1.254 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.345 4.210 -1.908 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.850 3.445 -2.470 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.400 2.453 -2.186 1.00 0.00 H new ATOM 262 N GLN A 17 8.584 1.745 2.105 1.00 0.00 N ATOM 263 CA GLN A 17 9.396 1.790 3.356 1.00 0.00 C ATOM 264 C GLN A 17 10.432 0.663 3.354 1.00 0.00 C ATOM 265 O GLN A 17 11.599 0.879 3.616 1.00 0.00 O ATOM 266 CB GLN A 17 8.388 1.589 4.489 1.00 0.00 C ATOM 267 CG GLN A 17 9.136 1.330 5.798 1.00 0.00 C ATOM 268 CD GLN A 17 8.841 -0.091 6.281 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.455 -1.039 5.831 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.919 -0.282 7.185 1.00 0.00 N ATOM 0 H GLN A 17 7.586 1.584 2.240 1.00 0.00 H new ATOM 0 HA GLN A 17 9.945 2.726 3.459 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.755 2.471 4.588 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.731 0.750 4.261 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.208 1.460 5.649 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.830 2.053 6.554 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.403 0.513 7.563 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.714 -1.226 7.513 1.00 0.00 H new