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= -0.253 K(o=-0.25,f=-2.5!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 82:sc= 0.381 USER MOD Single : A 17 GLN : amide:sc= -0.0114 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.129 -1.443 2.421 1.00 0.00 N ATOM 77 CA PHE A 7 -5.185 -2.550 2.087 1.00 0.00 C ATOM 78 C PHE A 7 -4.172 -2.083 1.039 1.00 0.00 C ATOM 79 O PHE A 7 -2.977 -2.167 1.236 1.00 0.00 O ATOM 80 CB PHE A 7 -6.066 -3.666 1.525 1.00 0.00 C ATOM 81 CG PHE A 7 -5.604 -4.996 2.070 1.00 0.00 C ATOM 82 CD1 PHE A 7 -4.298 -5.437 1.824 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.480 -5.787 2.821 1.00 0.00 C ATOM 84 CE1 PHE A 7 -3.870 -6.671 2.328 1.00 0.00 C ATOM 85 CE2 PHE A 7 -6.051 -7.020 3.327 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.747 -7.462 3.080 1.00 0.00 C ATOM 0 HA PHE A 7 -4.613 -2.881 2.954 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.108 -3.492 1.795 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.016 -3.670 0.436 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.621 -4.825 1.246 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.487 -5.447 3.010 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.864 -7.013 2.137 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.727 -7.630 3.908 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.417 -8.414 3.469 1.00 0.00 H new ATOM 96 N PHE A 8 -4.642 -1.594 -0.076 1.00 0.00 N ATOM 97 CA PHE A 8 -3.706 -1.122 -1.136 1.00 0.00 C ATOM 98 C PHE A 8 -2.696 -0.133 -0.549 1.00 0.00 C ATOM 99 O PHE A 8 -1.500 -0.328 -0.632 1.00 0.00 O ATOM 100 CB PHE A 8 -4.594 -0.432 -2.172 1.00 0.00 C ATOM 101 CG PHE A 8 -4.039 -0.677 -3.555 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.677 -1.972 -3.944 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.887 0.391 -4.447 1.00 0.00 C ATOM 104 CE1 PHE A 8 -3.162 -2.198 -5.226 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.372 0.164 -5.729 1.00 0.00 C ATOM 106 CZ PHE A 8 -3.010 -1.130 -6.119 1.00 0.00 C ATOM 0 H PHE A 8 -5.633 -1.501 -0.299 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.132 -1.939 -1.572 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.613 -0.813 -2.105 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.640 0.638 -1.972 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.795 -2.796 -3.256 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.167 1.390 -4.146 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.882 -3.197 -5.527 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.254 0.988 -6.417 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.614 -1.305 -7.108 1.00 0.00 H new ATOM 116 N ARG A 9 -3.169 0.930 0.045 1.00 0.00 N ATOM 117 CA ARG A 9 -2.235 1.930 0.636 1.00 0.00 C ATOM 118 C ARG A 9 -1.283 1.247 1.622 1.00 0.00 C ATOM 119 O ARG A 9 -0.089 1.474 1.604 1.00 0.00 O ATOM 120 CB ARG A 9 -3.136 2.929 1.366 1.00 0.00 C ATOM 121 CG ARG A 9 -2.271 3.941 2.118 1.00 0.00 C ATOM 122 CD ARG A 9 -2.560 5.350 1.596 1.00 0.00 C ATOM 123 NE ARG A 9 -1.226 5.910 1.244 1.00 0.00 N ATOM 124 CZ ARG A 9 -0.924 6.144 -0.004 1.00 0.00 C ATOM 125 NH1 ARG A 9 -1.259 7.279 -0.555 1.00 0.00 N ATOM 126 NH2 ARG A 9 -0.288 5.243 -0.702 1.00 0.00 N ATOM 0 H ARG A 9 -4.160 1.148 0.146 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.616 2.414 -0.119 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.779 3.444 0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.789 2.404 2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.478 3.889 3.187 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.216 3.702 1.986 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.218 5.322 0.728 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.056 5.958 2.353 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.548 6.111 1.979 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.757 7.983 -0.010 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.023 7.462 -1.530 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.027 4.356 -0.272 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.052 5.426 -1.677 1.00 0.00 H new ATOM 140 N LEU A 10 -1.800 0.412 2.480 1.00 0.00 N ATOM 141 CA LEU A 10 -0.923 -0.284 3.464 1.00 0.00 C ATOM 142 C LEU A 10 0.189 -1.044 2.736 1.00 0.00 C ATOM 143 O LEU A 10 1.359 -0.857 3.004 1.00 0.00 O ATOM 144 CB LEU A 10 -1.846 -1.259 4.198 1.00 0.00 C ATOM 145 CG LEU A 10 -1.047 -2.020 5.256 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.265 -1.029 6.118 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.007 -2.817 6.142 1.00 0.00 C ATOM 0 H LEU A 10 -2.792 0.181 2.543 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.437 0.412 4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.666 -0.716 4.667 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.290 -1.958 3.490 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.352 -2.701 4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.304 -1.573 6.872 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.418 -0.459 5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.959 -0.347 6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.439 -3.360 6.897 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.702 -2.135 6.632 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.565 -3.525 5.529 1.00 0.00 H new ATOM 159 N PHE A 11 -0.167 -1.898 1.816 1.00 0.00 N ATOM 160 CA PHE A 11 0.871 -2.667 1.072 1.00 0.00 C ATOM 161 C PHE A 11 1.838 -1.709 0.370 1.00 0.00 C ATOM 162 O PHE A 11 3.039 -1.796 0.530 1.00 0.00 O ATOM 163 CB PHE A 11 0.093 -3.492 0.045 1.00 0.00 C ATOM 164 CG PHE A 11 0.756 -4.838 -0.125 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.815 -4.988 -1.027 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.310 -5.937 0.619 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.429 -6.235 -1.185 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.923 -7.185 0.461 1.00 0.00 C ATOM 169 CZ PHE A 11 1.984 -7.334 -0.441 1.00 0.00 C ATOM 0 H PHE A 11 -1.131 -2.097 1.547 1.00 0.00 H new ATOM 0 HA PHE A 11 1.470 -3.296 1.731 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.938 -3.621 0.373 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.061 -2.967 -0.910 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.159 -4.141 -1.602 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.508 -5.822 1.315 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.247 -6.350 -1.881 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.578 -8.033 1.034 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.459 -8.296 -0.562 1.00 0.00 H new ATOM 179 N ASN A 12 1.323 -0.795 -0.406 1.00 0.00 N ATOM 180 CA ASN A 12 2.213 0.167 -1.116 1.00 0.00 C ATOM 181 C ASN A 12 3.142 0.862 -0.118 1.00 0.00 C ATOM 182 O ASN A 12 4.347 0.864 -0.273 1.00 0.00 O ATOM 183 CB ASN A 12 1.266 1.180 -1.762 1.00 0.00 C ATOM 184 CG ASN A 12 2.078 2.205 -2.556 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.281 2.083 -2.675 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.467 3.218 -3.108 1.00 0.00 N ATOM 0 H ASN A 12 0.325 -0.673 -0.579 1.00 0.00 H new ATOM 0 HA ASN A 12 2.848 -0.324 -1.853 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.564 0.669 -2.420 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.676 1.683 -0.995 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.000 3.907 -3.639 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.457 3.320 -3.008 1.00 0.00 H new ATOM 193 N ARG A 13 2.591 1.452 0.908 1.00 0.00 N ATOM 194 CA ARG A 13 3.444 2.146 1.915 1.00 0.00 C ATOM 195 C ARG A 13 4.496 1.181 2.470 1.00 0.00 C ATOM 196 O ARG A 13 5.665 1.504 2.554 1.00 0.00 O ATOM 197 CB ARG A 13 2.479 2.580 3.020 1.00 0.00 C ATOM 198 CG ARG A 13 3.273 2.962 4.271 1.00 0.00 C ATOM 199 CD ARG A 13 2.558 4.100 5.002 1.00 0.00 C ATOM 200 NE ARG A 13 1.974 3.470 6.218 1.00 0.00 N ATOM 201 CZ ARG A 13 0.684 3.493 6.409 1.00 0.00 C ATOM 202 NH1 ARG A 13 -0.129 3.361 5.397 1.00 0.00 N ATOM 203 NH2 ARG A 13 0.206 3.651 7.613 1.00 0.00 N ATOM 0 H ARG A 13 1.588 1.484 1.092 1.00 0.00 H new ATOM 0 HA ARG A 13 3.982 2.992 1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.881 3.427 2.683 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.785 1.771 3.250 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.373 2.099 4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.281 3.270 3.995 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.253 4.898 5.266 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.784 4.545 4.377 1.00 0.00 H new ATOM 0 HE ARG A 13 2.583 3.020 6.902 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.244 3.240 4.455 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.138 3.379 5.547 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.841 3.756 8.404 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.803 3.669 7.763 1.00 0.00 H new ATOM 217 N SER A 14 4.091 0.000 2.849 1.00 0.00 N ATOM 218 CA SER A 14 5.069 -0.984 3.396 1.00 0.00 C ATOM 219 C SER A 14 6.187 -1.237 2.383 1.00 0.00 C ATOM 220 O SER A 14 7.357 -1.154 2.701 1.00 0.00 O ATOM 221 CB SER A 14 4.259 -2.257 3.631 1.00 0.00 C ATOM 222 OG SER A 14 5.112 -3.266 4.157 1.00 0.00 O ATOM 0 H SER A 14 3.126 -0.327 2.804 1.00 0.00 H new ATOM 0 HA SER A 14 5.545 -0.630 4.310 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.441 -2.059 4.324 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.811 -2.594 2.696 1.00 0.00 H new ATOM 0 HG SER A 14 4.595 -4.084 4.311 1.00 0.00 H new ATOM 228 N PHE A 15 5.838 -1.544 1.163 1.00 0.00 N ATOM 229 CA PHE A 15 6.882 -1.802 0.130 1.00 0.00 C ATOM 230 C PHE A 15 7.774 -0.569 -0.037 1.00 0.00 C ATOM 231 O PHE A 15 8.982 -0.672 -0.122 1.00 0.00 O ATOM 232 CB PHE A 15 6.104 -2.081 -1.156 1.00 0.00 C ATOM 233 CG PHE A 15 7.041 -2.001 -2.339 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.971 -3.023 -2.566 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.978 -0.906 -3.208 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.837 -2.948 -3.662 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.846 -0.831 -4.305 1.00 0.00 C ATOM 238 CZ PHE A 15 8.775 -1.853 -4.531 1.00 0.00 C ATOM 0 H PHE A 15 4.875 -1.627 0.837 1.00 0.00 H new ATOM 0 HA PHE A 15 7.535 -2.632 0.399 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.644 -3.068 -1.109 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.296 -1.358 -1.269 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.020 -3.868 -1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.260 -0.118 -3.033 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.554 -3.736 -3.838 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.798 0.014 -4.975 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.444 -1.797 -5.377 1.00 0.00 H new ATOM 248 N THR A 16 7.189 0.596 -0.083 1.00 0.00 N ATOM 249 CA THR A 16 8.005 1.835 -0.246 1.00 0.00 C ATOM 250 C THR A 16 8.956 2.001 0.944 1.00 0.00 C ATOM 251 O THR A 16 10.135 2.236 0.780 1.00 0.00 O ATOM 252 CB THR A 16 6.989 2.976 -0.284 1.00 0.00 C ATOM 253 OG1 THR A 16 6.206 2.871 -1.466 1.00 0.00 O ATOM 254 CG2 THR A 16 7.723 4.318 -0.274 1.00 0.00 C ATOM 0 H THR A 16 6.182 0.745 -0.015 1.00 0.00 H new ATOM 0 HA THR A 16 8.622 1.809 -1.144 1.00 0.00 H new ATOM 0 HB THR A 16 6.340 2.914 0.590 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.491 2.216 -1.327 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.997 5.130 -0.301 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.323 4.398 0.633 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.373 4.384 -1.146 1.00 0.00 H new ATOM 262 N GLN A 17 8.449 1.881 2.141 1.00 0.00 N ATOM 263 CA GLN A 17 9.324 2.032 3.339 1.00 0.00 C ATOM 264 C GLN A 17 10.417 0.961 3.334 1.00 0.00 C ATOM 265 O GLN A 17 11.577 1.243 3.555 1.00 0.00 O ATOM 266 CB GLN A 17 8.391 1.844 4.536 1.00 0.00 C ATOM 267 CG GLN A 17 8.544 3.026 5.494 1.00 0.00 C ATOM 268 CD GLN A 17 7.665 2.803 6.726 1.00 0.00 C ATOM 269 OE1 GLN A 17 6.819 3.617 7.039 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.830 1.725 7.443 1.00 0.00 N ATOM 0 H GLN A 17 7.468 1.685 2.341 1.00 0.00 H new ATOM 0 HA GLN A 17 9.828 2.998 3.364 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.358 1.769 4.197 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.626 0.912 5.051 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.587 3.133 5.793 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.259 3.952 4.994 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.540 1.042 7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.249 1.566 8.266 1.00 0.00 H new