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= -0.0927 X(o=-0.093,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 89:sc= 0.483 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.182 -1.321 2.385 1.00 0.00 N ATOM 77 CA PHE A 7 -5.205 -2.403 2.067 1.00 0.00 C ATOM 78 C PHE A 7 -4.170 -1.901 1.057 1.00 0.00 C ATOM 79 O PHE A 7 -2.982 -1.922 1.309 1.00 0.00 O ATOM 80 CB PHE A 7 -6.045 -3.529 1.461 1.00 0.00 C ATOM 81 CG PHE A 7 -6.097 -4.692 2.422 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.618 -4.515 3.708 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.622 -5.948 2.025 1.00 0.00 C ATOM 84 CE1 PHE A 7 -6.666 -5.594 4.599 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.669 -7.027 2.916 1.00 0.00 C ATOM 86 CZ PHE A 7 -6.191 -6.850 4.203 1.00 0.00 C ATOM 0 HA PHE A 7 -4.654 -2.734 2.947 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.053 -3.172 1.251 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.615 -3.847 0.511 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.983 -3.546 4.014 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.220 -6.084 1.032 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.069 -5.457 5.591 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.303 -7.996 2.610 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.227 -7.682 4.890 1.00 0.00 H new ATOM 96 N PHE A 8 -4.612 -1.450 -0.084 1.00 0.00 N ATOM 97 CA PHE A 8 -3.652 -0.948 -1.110 1.00 0.00 C ATOM 98 C PHE A 8 -2.659 0.028 -0.471 1.00 0.00 C ATOM 99 O PHE A 8 -1.461 -0.172 -0.517 1.00 0.00 O ATOM 100 CB PHE A 8 -4.518 -0.229 -2.145 1.00 0.00 C ATOM 101 CG PHE A 8 -3.632 0.415 -3.183 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.230 -0.313 -4.309 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.212 1.741 -3.021 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.407 0.285 -5.273 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.390 2.339 -3.984 1.00 0.00 C ATOM 106 CZ PHE A 8 -1.988 1.611 -5.110 1.00 0.00 C ATOM 0 H PHE A 8 -5.595 -1.407 -0.351 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.066 -1.752 -1.556 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.198 -0.936 -2.620 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.134 0.527 -1.658 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.554 -1.336 -4.435 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.522 2.303 -2.153 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.096 -0.277 -6.141 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.066 3.362 -3.858 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.354 2.072 -5.853 1.00 0.00 H new ATOM 116 N ARG A 9 -3.147 1.081 0.126 1.00 0.00 N ATOM 117 CA ARG A 9 -2.230 2.067 0.766 1.00 0.00 C ATOM 118 C ARG A 9 -1.247 1.349 1.695 1.00 0.00 C ATOM 119 O ARG A 9 -0.048 1.510 1.589 1.00 0.00 O ATOM 120 CB ARG A 9 -3.144 2.996 1.567 1.00 0.00 C ATOM 121 CG ARG A 9 -2.613 4.428 1.488 1.00 0.00 C ATOM 122 CD ARG A 9 -3.542 5.269 0.610 1.00 0.00 C ATOM 123 NE ARG A 9 -2.671 5.801 -0.474 1.00 0.00 N ATOM 124 CZ ARG A 9 -3.186 6.113 -1.632 1.00 0.00 C ATOM 125 NH1 ARG A 9 -4.179 6.958 -1.698 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.709 5.580 -2.723 1.00 0.00 N ATOM 0 H ARG A 9 -4.140 1.301 0.198 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.634 2.613 0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.160 2.951 1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.190 2.671 2.606 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.550 4.859 2.487 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.604 4.431 1.075 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.354 4.666 0.204 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.000 6.077 1.181 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.671 5.922 -0.312 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.552 7.374 -0.845 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.582 7.202 -2.603 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.934 4.919 -2.671 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.112 5.824 -3.628 1.00 0.00 H new ATOM 140 N LEU A 10 -1.747 0.556 2.604 1.00 0.00 N ATOM 141 CA LEU A 10 -0.841 -0.171 3.538 1.00 0.00 C ATOM 142 C LEU A 10 0.236 -0.924 2.751 1.00 0.00 C ATOM 143 O LEU A 10 1.417 -0.733 2.958 1.00 0.00 O ATOM 144 CB LEU A 10 -1.745 -1.152 4.285 1.00 0.00 C ATOM 145 CG LEU A 10 -2.010 -0.629 5.697 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.707 -0.638 6.498 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.550 0.800 5.618 1.00 0.00 C ATOM 0 H LEU A 10 -2.743 0.381 2.740 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.323 0.504 4.219 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.686 -1.276 3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.274 -2.134 4.332 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.743 -1.268 6.189 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.896 -0.265 7.505 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.322 -1.656 6.555 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.027 0.001 6.006 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.739 1.174 6.624 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.817 1.439 5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.479 0.807 5.048 1.00 0.00 H new ATOM 159 N PHE A 11 -0.164 -1.779 1.851 1.00 0.00 N ATOM 160 CA PHE A 11 0.836 -2.543 1.052 1.00 0.00 C ATOM 161 C PHE A 11 1.823 -1.583 0.383 1.00 0.00 C ATOM 162 O PHE A 11 3.023 -1.755 0.464 1.00 0.00 O ATOM 163 CB PHE A 11 0.017 -3.290 0.000 1.00 0.00 C ATOM 164 CG PHE A 11 0.711 -4.582 -0.357 1.00 0.00 C ATOM 165 CD1 PHE A 11 2.108 -4.665 -0.298 1.00 0.00 C ATOM 166 CD2 PHE A 11 -0.040 -5.697 -0.747 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.752 -5.864 -0.628 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.603 -6.895 -1.077 1.00 0.00 C ATOM 169 CZ PHE A 11 2.000 -6.979 -1.018 1.00 0.00 C ATOM 0 H PHE A 11 -1.140 -1.982 1.634 1.00 0.00 H new ATOM 0 HA PHE A 11 1.424 -3.223 1.668 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.983 -3.496 0.382 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.102 -2.671 -0.890 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.688 -3.805 0.002 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.117 -5.632 -0.793 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.829 -5.929 -0.582 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.022 -7.755 -1.377 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.497 -7.903 -1.273 1.00 0.00 H new ATOM 179 N ASN A 12 1.327 -0.573 -0.277 1.00 0.00 N ATOM 180 CA ASN A 12 2.238 0.397 -0.951 1.00 0.00 C ATOM 181 C ASN A 12 3.187 1.029 0.071 1.00 0.00 C ATOM 182 O ASN A 12 4.376 1.130 -0.152 1.00 0.00 O ATOM 183 CB ASN A 12 1.313 1.457 -1.552 1.00 0.00 C ATOM 184 CG ASN A 12 1.376 1.385 -3.078 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.073 2.157 -3.705 1.00 0.00 O ATOM 186 ND2 ASN A 12 0.672 0.483 -3.706 1.00 0.00 N ATOM 0 H ASN A 12 0.331 -0.377 -0.379 1.00 0.00 H new ATOM 0 HA ASN A 12 2.860 -0.078 -1.710 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.290 1.297 -1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.610 2.449 -1.212 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.707 0.426 -4.724 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.087 -0.165 -3.179 1.00 0.00 H new ATOM 193 N ARG A 13 2.669 1.454 1.190 1.00 0.00 N ATOM 194 CA ARG A 13 3.543 2.079 2.225 1.00 0.00 C ATOM 195 C ARG A 13 4.619 1.087 2.677 1.00 0.00 C ATOM 196 O ARG A 13 5.792 1.403 2.714 1.00 0.00 O ATOM 197 CB ARG A 13 2.605 2.417 3.384 1.00 0.00 C ATOM 198 CG ARG A 13 3.025 3.748 4.011 1.00 0.00 C ATOM 199 CD ARG A 13 2.287 4.895 3.316 1.00 0.00 C ATOM 200 NE ARG A 13 2.472 4.645 1.860 1.00 0.00 N ATOM 201 CZ ARG A 13 3.339 5.348 1.182 1.00 0.00 C ATOM 202 NH1 ARG A 13 4.548 5.516 1.645 1.00 0.00 N ATOM 203 NH2 ARG A 13 2.997 5.881 0.042 1.00 0.00 N ATOM 0 H ARG A 13 1.680 1.396 1.433 1.00 0.00 H new ATOM 0 HA ARG A 13 4.062 2.961 1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.577 2.480 3.027 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.635 1.625 4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.797 3.748 5.077 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.102 3.884 3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.230 4.904 3.584 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.698 5.862 3.606 1.00 0.00 H new ATOM 0 HE ARG A 13 1.922 3.925 1.392 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.815 5.098 2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.225 6.065 1.115 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.053 5.749 -0.320 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.674 6.430 -0.488 1.00 0.00 H new ATOM 217 N SER A 14 4.229 -0.110 3.022 1.00 0.00 N ATOM 218 CA SER A 14 5.230 -1.119 3.471 1.00 0.00 C ATOM 219 C SER A 14 6.258 -1.373 2.364 1.00 0.00 C ATOM 220 O SER A 14 7.451 -1.335 2.591 1.00 0.00 O ATOM 221 CB SER A 14 4.420 -2.384 3.749 1.00 0.00 C ATOM 222 OG SER A 14 4.551 -2.733 5.120 1.00 0.00 O ATOM 0 H SER A 14 3.261 -0.433 3.012 1.00 0.00 H new ATOM 0 HA SER A 14 5.784 -0.788 4.350 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.371 -2.220 3.502 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.772 -3.201 3.119 1.00 0.00 H new ATOM 0 HG SER A 14 4.031 -3.543 5.302 1.00 0.00 H new ATOM 228 N PHE A 15 5.805 -1.632 1.168 1.00 0.00 N ATOM 229 CA PHE A 15 6.756 -1.888 0.049 1.00 0.00 C ATOM 230 C PHE A 15 7.695 -0.691 -0.131 1.00 0.00 C ATOM 231 O PHE A 15 8.891 -0.846 -0.277 1.00 0.00 O ATOM 232 CB PHE A 15 5.875 -2.067 -1.188 1.00 0.00 C ATOM 233 CG PHE A 15 6.399 -3.215 -2.017 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.461 -4.502 -1.470 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.822 -2.992 -3.332 1.00 0.00 C ATOM 236 CE1 PHE A 15 6.946 -5.566 -2.239 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.306 -4.056 -4.102 1.00 0.00 C ATOM 238 CZ PHE A 15 7.370 -5.344 -3.555 1.00 0.00 C ATOM 0 H PHE A 15 4.817 -1.677 0.917 1.00 0.00 H new ATOM 0 HA PHE A 15 7.383 -2.760 0.232 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.845 -2.261 -0.889 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.869 -1.151 -1.779 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.135 -4.674 -0.455 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.775 -1.999 -3.753 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.993 -6.559 -1.817 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.630 -3.884 -5.118 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.746 -6.165 -4.148 1.00 0.00 H new ATOM 248 N THR A 16 7.163 0.500 -0.118 1.00 0.00 N ATOM 249 CA THR A 16 8.026 1.704 -0.288 1.00 0.00 C ATOM 250 C THR A 16 8.979 1.843 0.903 1.00 0.00 C ATOM 251 O THR A 16 10.182 1.920 0.742 1.00 0.00 O ATOM 252 CB THR A 16 7.054 2.883 -0.338 1.00 0.00 C ATOM 253 OG1 THR A 16 6.292 2.815 -1.535 1.00 0.00 O ATOM 254 CG2 THR A 16 7.840 4.196 -0.305 1.00 0.00 C ATOM 0 H THR A 16 6.169 0.692 0.003 1.00 0.00 H new ATOM 0 HA THR A 16 8.644 1.647 -1.184 1.00 0.00 H new ATOM 0 HB THR A 16 6.385 2.841 0.522 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.490 2.274 -1.382 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.147 5.036 -0.341 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.425 4.247 0.613 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.509 4.241 -1.164 1.00 0.00 H new ATOM 262 N GLN A 17 8.452 1.876 2.096 1.00 0.00 N ATOM 263 CA GLN A 17 9.328 2.010 3.295 1.00 0.00 C ATOM 264 C GLN A 17 10.420 0.937 3.275 1.00 0.00 C ATOM 265 O GLN A 17 11.569 1.201 3.568 1.00 0.00 O ATOM 266 CB GLN A 17 8.398 1.807 4.490 1.00 0.00 C ATOM 267 CG GLN A 17 9.122 2.211 5.776 1.00 0.00 C ATOM 268 CD GLN A 17 8.707 1.273 6.911 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.315 0.242 7.116 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.689 1.590 7.665 1.00 0.00 N ATOM 0 H GLN A 17 7.453 1.816 2.293 1.00 0.00 H new ATOM 0 HA GLN A 17 9.833 2.975 3.332 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.494 2.404 4.366 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.086 0.764 4.548 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.201 2.165 5.628 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.879 3.242 6.034 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.178 2.456 7.494 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.405 0.972 8.425 1.00 0.00 H new