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= -0.144 K(o=-0.14,f=-0.97) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 47:sc= 0.0716 USER MOD Single : A 17 GLN : amide:sc= -0.205 K(o=-0.2,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.012 -1.344 2.372 1.00 0.00 N ATOM 77 CA PHE A 7 -5.012 -2.387 2.005 1.00 0.00 C ATOM 78 C PHE A 7 -4.029 -1.836 0.970 1.00 0.00 C ATOM 79 O PHE A 7 -2.828 -1.911 1.139 1.00 0.00 O ATOM 80 CB PHE A 7 -5.834 -3.531 1.409 1.00 0.00 C ATOM 81 CG PHE A 7 -6.228 -4.492 2.505 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.342 -5.498 2.907 1.00 0.00 C ATOM 83 CD2 PHE A 7 -7.481 -4.376 3.120 1.00 0.00 C ATOM 84 CE1 PHE A 7 -5.707 -6.389 3.922 1.00 0.00 C ATOM 85 CE2 PHE A 7 -7.847 -5.267 4.136 1.00 0.00 C ATOM 86 CZ PHE A 7 -6.960 -6.273 4.537 1.00 0.00 C ATOM 0 HA PHE A 7 -4.421 -2.713 2.861 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.724 -3.137 0.919 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.254 -4.051 0.646 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.376 -5.587 2.433 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.165 -3.599 2.811 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.023 -7.166 4.231 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.813 -5.178 4.610 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.242 -6.960 5.321 1.00 0.00 H new ATOM 96 N PHE A 8 -4.528 -1.282 -0.101 1.00 0.00 N ATOM 97 CA PHE A 8 -3.620 -0.727 -1.146 1.00 0.00 C ATOM 98 C PHE A 8 -2.672 0.304 -0.526 1.00 0.00 C ATOM 99 O PHE A 8 -1.466 0.190 -0.624 1.00 0.00 O ATOM 100 CB PHE A 8 -4.547 -0.060 -2.163 1.00 0.00 C ATOM 101 CG PHE A 8 -4.837 -1.024 -3.288 1.00 0.00 C ATOM 102 CD1 PHE A 8 -5.724 -2.089 -3.086 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.220 -0.853 -4.532 1.00 0.00 C ATOM 104 CE1 PHE A 8 -5.992 -2.982 -4.130 1.00 0.00 C ATOM 105 CE2 PHE A 8 -4.488 -1.746 -5.576 1.00 0.00 C ATOM 106 CZ PHE A 8 -5.375 -2.812 -5.375 1.00 0.00 C ATOM 0 H PHE A 8 -5.524 -1.189 -0.298 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.998 -1.496 -1.605 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.476 0.242 -1.680 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.083 0.845 -2.556 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.201 -2.221 -2.126 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.536 -0.031 -4.687 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.676 -3.803 -3.975 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.011 -1.613 -6.536 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.582 -3.502 -6.180 1.00 0.00 H new ATOM 116 N ARG A 9 -3.207 1.309 0.111 1.00 0.00 N ATOM 117 CA ARG A 9 -2.336 2.344 0.737 1.00 0.00 C ATOM 118 C ARG A 9 -1.259 1.677 1.597 1.00 0.00 C ATOM 119 O ARG A 9 -0.082 1.937 1.448 1.00 0.00 O ATOM 120 CB ARG A 9 -3.275 3.182 1.605 1.00 0.00 C ATOM 121 CG ARG A 9 -4.032 4.178 0.726 1.00 0.00 C ATOM 122 CD ARG A 9 -3.089 5.308 0.305 1.00 0.00 C ATOM 123 NE ARG A 9 -3.220 5.385 -1.176 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.285 5.958 -1.884 1.00 0.00 C ATOM 125 NH1 ARG A 9 -1.198 5.300 -2.184 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.436 7.189 -2.292 1.00 0.00 N ATOM 0 H ARG A 9 -4.210 1.458 0.225 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.818 2.952 -0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.979 2.534 2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.705 3.714 2.367 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.428 3.673 -0.155 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.884 4.585 1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.367 6.251 0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.061 5.096 0.600 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.040 4.990 -1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.080 4.338 -1.865 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.467 5.748 -2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.285 7.703 -2.058 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.705 7.636 -2.845 1.00 0.00 H new ATOM 140 N LEU A 10 -1.654 0.818 2.497 1.00 0.00 N ATOM 141 CA LEU A 10 -0.653 0.135 3.365 1.00 0.00 C ATOM 142 C LEU A 10 0.356 -0.630 2.504 1.00 0.00 C ATOM 143 O LEU A 10 1.552 -0.523 2.688 1.00 0.00 O ATOM 144 CB LEU A 10 -1.467 -0.832 4.224 1.00 0.00 C ATOM 145 CG LEU A 10 -0.537 -1.562 5.194 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.557 -0.857 6.550 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.012 -3.007 5.365 1.00 0.00 C ATOM 0 H LEU A 10 -2.626 0.560 2.669 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.084 0.838 3.973 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.232 -0.287 4.778 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.984 -1.551 3.589 1.00 0.00 H new ATOM 0 HG LEU A 10 0.478 -1.556 4.797 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.106 -1.378 7.241 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.220 0.172 6.430 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.572 -0.862 6.948 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.350 -3.528 6.056 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.027 -3.012 5.762 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.998 -3.511 4.399 1.00 0.00 H new ATOM 159 N PHE A 11 -0.117 -1.403 1.564 1.00 0.00 N ATOM 160 CA PHE A 11 0.815 -2.172 0.692 1.00 0.00 C ATOM 161 C PHE A 11 1.842 -1.231 0.058 1.00 0.00 C ATOM 162 O PHE A 11 3.032 -1.475 0.100 1.00 0.00 O ATOM 163 CB PHE A 11 -0.074 -2.799 -0.383 1.00 0.00 C ATOM 164 CG PHE A 11 -0.306 -4.255 -0.057 1.00 0.00 C ATOM 165 CD1 PHE A 11 -1.060 -4.609 1.069 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.231 -5.251 -0.881 1.00 0.00 C ATOM 167 CE1 PHE A 11 -1.276 -5.959 1.370 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.016 -6.601 -0.580 1.00 0.00 C ATOM 169 CZ PHE A 11 -0.738 -6.955 0.546 1.00 0.00 C ATOM 0 H PHE A 11 -1.108 -1.535 1.363 1.00 0.00 H new ATOM 0 HA PHE A 11 1.374 -2.925 1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.026 -2.271 -0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.398 -2.705 -1.361 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.475 -3.841 1.705 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.812 -4.978 -1.750 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.858 -6.232 2.238 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.431 -7.369 -1.216 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.904 -7.996 0.779 1.00 0.00 H new ATOM 179 N ASN A 12 1.392 -0.156 -0.529 1.00 0.00 N ATOM 180 CA ASN A 12 2.344 0.800 -1.165 1.00 0.00 C ATOM 181 C ASN A 12 3.290 1.382 -0.110 1.00 0.00 C ATOM 182 O ASN A 12 4.496 1.336 -0.252 1.00 0.00 O ATOM 183 CB ASN A 12 1.462 1.900 -1.759 1.00 0.00 C ATOM 184 CG ASN A 12 1.737 2.018 -3.259 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.028 1.037 -3.915 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.654 3.187 -3.835 1.00 0.00 N ATOM 0 H ASN A 12 0.407 0.102 -0.596 1.00 0.00 H new ATOM 0 HA ASN A 12 2.966 0.323 -1.922 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.410 1.670 -1.588 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.665 2.850 -1.265 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.833 3.277 -4.835 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.410 4.010 -3.285 1.00 0.00 H new ATOM 193 N ARG A 13 2.752 1.926 0.947 1.00 0.00 N ATOM 194 CA ARG A 13 3.622 2.507 2.010 1.00 0.00 C ATOM 195 C ARG A 13 4.621 1.460 2.507 1.00 0.00 C ATOM 196 O ARG A 13 5.819 1.646 2.434 1.00 0.00 O ATOM 197 CB ARG A 13 2.662 2.909 3.131 1.00 0.00 C ATOM 198 CG ARG A 13 3.423 3.703 4.194 1.00 0.00 C ATOM 199 CD ARG A 13 2.941 3.288 5.585 1.00 0.00 C ATOM 200 NE ARG A 13 4.115 3.497 6.477 1.00 0.00 N ATOM 201 CZ ARG A 13 4.033 4.332 7.477 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.951 4.374 8.205 1.00 0.00 N ATOM 203 NH2 ARG A 13 5.034 5.125 7.750 1.00 0.00 N ATOM 0 H ARG A 13 1.749 1.994 1.121 1.00 0.00 H new ATOM 0 HA ARG A 13 4.205 3.354 1.650 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.846 3.509 2.728 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.214 2.021 3.577 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.494 3.523 4.100 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.265 4.771 4.047 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.090 3.890 5.904 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.617 2.247 5.596 1.00 0.00 H new ATOM 0 HE ARG A 13 4.982 2.988 6.307 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.169 3.754 7.993 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.887 5.026 8.986 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.880 5.092 7.182 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.969 5.777 8.531 1.00 0.00 H new ATOM 217 N SER A 14 4.137 0.357 3.010 1.00 0.00 N ATOM 218 CA SER A 14 5.060 -0.702 3.511 1.00 0.00 C ATOM 219 C SER A 14 6.076 -1.070 2.427 1.00 0.00 C ATOM 220 O SER A 14 7.261 -1.167 2.680 1.00 0.00 O ATOM 221 CB SER A 14 4.159 -1.895 3.828 1.00 0.00 C ATOM 222 OG SER A 14 4.948 -3.075 3.893 1.00 0.00 O ATOM 0 H SER A 14 3.143 0.143 3.096 1.00 0.00 H new ATOM 0 HA SER A 14 5.628 -0.378 4.383 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.644 -1.735 4.776 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.391 -1.999 3.062 1.00 0.00 H new ATOM 0 HG SER A 14 4.373 -3.842 4.098 1.00 0.00 H new ATOM 228 N PHE A 15 5.623 -1.276 1.220 1.00 0.00 N ATOM 229 CA PHE A 15 6.564 -1.637 0.122 1.00 0.00 C ATOM 230 C PHE A 15 7.666 -0.581 0.002 1.00 0.00 C ATOM 231 O PHE A 15 8.841 -0.891 0.027 1.00 0.00 O ATOM 232 CB PHE A 15 5.705 -1.661 -1.144 1.00 0.00 C ATOM 233 CG PHE A 15 5.336 -3.087 -1.475 1.00 0.00 C ATOM 234 CD1 PHE A 15 4.966 -3.969 -0.452 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.364 -3.527 -2.803 1.00 0.00 C ATOM 236 CE1 PHE A 15 4.623 -5.291 -0.760 1.00 0.00 C ATOM 237 CE2 PHE A 15 5.022 -4.849 -3.110 1.00 0.00 C ATOM 238 CZ PHE A 15 4.651 -5.732 -2.089 1.00 0.00 C ATOM 0 H PHE A 15 4.642 -1.210 0.947 1.00 0.00 H new ATOM 0 HA PHE A 15 7.057 -2.593 0.298 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.804 -1.066 -0.996 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.250 -1.213 -1.975 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.945 -3.630 0.573 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.650 -2.846 -3.591 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.336 -5.972 0.028 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.044 -5.188 -4.135 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.387 -6.752 -2.326 1.00 0.00 H new ATOM 248 N THR A 16 7.297 0.664 -0.126 1.00 0.00 N ATOM 249 CA THR A 16 8.324 1.738 -0.245 1.00 0.00 C ATOM 250 C THR A 16 9.225 1.747 0.991 1.00 0.00 C ATOM 251 O THR A 16 10.423 1.928 0.898 1.00 0.00 O ATOM 252 CB THR A 16 7.527 3.040 -0.337 1.00 0.00 C ATOM 253 OG1 THR A 16 6.404 2.968 0.529 1.00 0.00 O ATOM 254 CG2 THR A 16 7.052 3.250 -1.776 1.00 0.00 C ATOM 0 H THR A 16 6.329 0.984 -0.153 1.00 0.00 H new ATOM 0 HA THR A 16 8.972 1.595 -1.109 1.00 0.00 H new ATOM 0 HB THR A 16 8.161 3.876 -0.041 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.688 2.634 1.405 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.484 4.178 -1.840 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.915 3.306 -2.439 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.418 2.415 -2.075 1.00 0.00 H new ATOM 262 N GLN A 17 8.659 1.550 2.151 1.00 0.00 N ATOM 263 CA GLN A 17 9.485 1.545 3.392 1.00 0.00 C ATOM 264 C GLN A 17 10.432 0.342 3.394 1.00 0.00 C ATOM 265 O GLN A 17 11.623 0.477 3.585 1.00 0.00 O ATOM 266 CB GLN A 17 8.478 1.437 4.538 1.00 0.00 C ATOM 267 CG GLN A 17 8.186 2.833 5.095 1.00 0.00 C ATOM 268 CD GLN A 17 8.052 2.756 6.617 1.00 0.00 C ATOM 269 OE1 GLN A 17 7.939 1.684 7.176 1.00 0.00 O ATOM 270 NE2 GLN A 17 8.063 3.859 7.316 1.00 0.00 N ATOM 0 H GLN A 17 7.661 1.392 2.293 1.00 0.00 H new ATOM 0 HA GLN A 17 10.106 2.437 3.478 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.556 0.975 4.184 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.874 0.795 5.325 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.988 3.520 4.824 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.268 3.226 4.658 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.158 4.759 6.846 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.977 3.820 8.332 1.00 0.00 H new