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=-0.0045) USER MOD Single : A 14 SER OG : rot -56:sc= -3.16! USER MOD Single : A 16 THR OG1 : rot 89:sc= 1.08 USER MOD Single : A 17 GLN : amide:sc= -0.177 K(o=-0.18,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -5.889 -1.396 2.507 1.00 0.00 N ATOM 77 CA PHE A 7 -4.881 -2.418 2.103 1.00 0.00 C ATOM 78 C PHE A 7 -3.966 -1.854 1.013 1.00 0.00 C ATOM 79 O PHE A 7 -2.756 -1.940 1.099 1.00 0.00 O ATOM 80 CB PHE A 7 -5.700 -3.590 1.562 1.00 0.00 C ATOM 81 CG PHE A 7 -5.131 -4.886 2.086 1.00 0.00 C ATOM 82 CD1 PHE A 7 -3.793 -5.215 1.835 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.940 -5.760 2.821 1.00 0.00 C ATOM 84 CE1 PHE A 7 -3.264 -6.416 2.321 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.411 -6.963 3.306 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.073 -7.290 3.056 1.00 0.00 C ATOM 0 HA PHE A 7 -4.240 -2.718 2.932 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.742 -3.489 1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.683 -3.587 0.472 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.169 -4.542 1.266 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.972 -5.507 3.014 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.232 -6.668 2.129 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.035 -7.638 3.873 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.665 -8.217 3.430 1.00 0.00 H new ATOM 96 N PHE A 8 -4.532 -1.275 -0.009 1.00 0.00 N ATOM 97 CA PHE A 8 -3.694 -0.705 -1.103 1.00 0.00 C ATOM 98 C PHE A 8 -2.675 0.281 -0.526 1.00 0.00 C ATOM 99 O PHE A 8 -1.480 0.109 -0.668 1.00 0.00 O ATOM 100 CB PHE A 8 -4.679 0.018 -2.022 1.00 0.00 C ATOM 101 CG PHE A 8 -3.919 0.908 -2.976 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.135 0.342 -3.988 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.997 2.300 -2.847 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.430 1.168 -4.872 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.293 3.126 -3.731 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.508 2.560 -4.743 1.00 0.00 C ATOM 0 H PHE A 8 -5.539 -1.171 -0.135 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.130 -1.472 -1.634 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.272 -0.707 -2.579 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.375 0.612 -1.430 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.074 -0.732 -4.087 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.601 2.737 -2.065 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.826 0.731 -5.654 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.355 4.200 -3.633 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.963 3.197 -5.424 1.00 0.00 H new ATOM 116 N ARG A 9 -3.137 1.312 0.127 1.00 0.00 N ATOM 117 CA ARG A 9 -2.193 2.307 0.714 1.00 0.00 C ATOM 118 C ARG A 9 -1.150 1.594 1.578 1.00 0.00 C ATOM 119 O ARG A 9 0.038 1.812 1.442 1.00 0.00 O ATOM 120 CB ARG A 9 -3.065 3.224 1.571 1.00 0.00 C ATOM 121 CG ARG A 9 -2.592 4.671 1.416 1.00 0.00 C ATOM 122 CD ARG A 9 -1.551 4.986 2.493 1.00 0.00 C ATOM 123 NE ARG A 9 -1.276 6.443 2.347 1.00 0.00 N ATOM 124 CZ ARG A 9 -0.047 6.868 2.248 1.00 0.00 C ATOM 125 NH1 ARG A 9 0.776 6.301 1.409 1.00 0.00 N ATOM 126 NH2 ARG A 9 0.361 7.861 2.992 1.00 0.00 N ATOM 0 H ARG A 9 -4.126 1.509 0.280 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.649 2.863 -0.049 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.109 3.137 1.269 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.010 2.922 2.617 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.163 4.820 0.425 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.438 5.353 1.503 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.930 4.753 3.488 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.645 4.397 2.351 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.049 7.108 2.324 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.458 5.524 0.829 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.737 6.635 1.333 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.281 8.303 3.650 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.322 8.194 2.916 1.00 0.00 H new ATOM 140 N LEU A 10 -1.584 0.742 2.466 1.00 0.00 N ATOM 141 CA LEU A 10 -0.617 0.015 3.338 1.00 0.00 C ATOM 142 C LEU A 10 0.398 -0.743 2.478 1.00 0.00 C ATOM 143 O LEU A 10 1.586 -0.708 2.728 1.00 0.00 O ATOM 144 CB LEU A 10 -1.470 -0.961 4.148 1.00 0.00 C ATOM 145 CG LEU A 10 -0.739 -1.328 5.440 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.734 -1.349 6.602 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.104 -2.712 5.289 1.00 0.00 C ATOM 0 H LEU A 10 -2.566 0.518 2.626 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.050 0.689 3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.435 -0.511 4.379 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.669 -1.859 3.563 1.00 0.00 H new ATOM 0 HG LEU A 10 0.038 -0.590 5.640 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.213 -1.611 7.523 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.189 -0.364 6.710 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.511 -2.087 6.403 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.418 -2.975 6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.882 -3.449 5.089 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.605 -2.699 4.461 1.00 0.00 H new ATOM 159 N PHE A 11 -0.062 -1.427 1.466 1.00 0.00 N ATOM 160 CA PHE A 11 0.877 -2.185 0.592 1.00 0.00 C ATOM 161 C PHE A 11 1.876 -1.227 -0.063 1.00 0.00 C ATOM 162 O PHE A 11 3.070 -1.446 -0.036 1.00 0.00 O ATOM 163 CB PHE A 11 -0.010 -2.843 -0.466 1.00 0.00 C ATOM 164 CG PHE A 11 0.748 -3.968 -1.129 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.419 -4.915 -0.347 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.778 -4.066 -2.525 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.122 -5.959 -0.960 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.479 -5.110 -3.140 1.00 0.00 C ATOM 169 CZ PHE A 11 2.151 -6.056 -2.357 1.00 0.00 C ATOM 0 H PHE A 11 -1.046 -1.494 1.207 1.00 0.00 H new ATOM 0 HA PHE A 11 1.459 -2.920 1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.921 -3.226 -0.006 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.314 -2.107 -1.210 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.394 -4.840 0.730 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.260 -3.335 -3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.641 -6.689 -0.356 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.501 -5.186 -4.217 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.692 -6.862 -2.831 1.00 0.00 H new ATOM 179 N ASN A 12 1.394 -0.166 -0.652 1.00 0.00 N ATOM 180 CA ASN A 12 2.317 0.805 -1.306 1.00 0.00 C ATOM 181 C ASN A 12 3.303 1.369 -0.279 1.00 0.00 C ATOM 182 O ASN A 12 4.504 1.248 -0.424 1.00 0.00 O ATOM 183 CB ASN A 12 1.411 1.913 -1.845 1.00 0.00 C ATOM 184 CG ASN A 12 1.838 2.276 -3.267 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.729 1.471 -4.171 1.00 0.00 O ATOM 186 ND2 ASN A 12 2.323 3.463 -3.508 1.00 0.00 N ATOM 0 H ASN A 12 0.403 0.070 -0.708 1.00 0.00 H new ATOM 0 HA ASN A 12 2.910 0.344 -2.096 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.372 1.583 -1.839 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.470 2.791 -1.201 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.610 3.714 -4.454 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.415 4.140 -2.750 1.00 0.00 H new ATOM 193 N ARG A 13 2.805 1.983 0.760 1.00 0.00 N ATOM 194 CA ARG A 13 3.714 2.552 1.795 1.00 0.00 C ATOM 195 C ARG A 13 4.599 1.450 2.383 1.00 0.00 C ATOM 196 O ARG A 13 5.795 1.610 2.524 1.00 0.00 O ATOM 197 CB ARG A 13 2.784 3.122 2.868 1.00 0.00 C ATOM 198 CG ARG A 13 3.419 4.372 3.481 1.00 0.00 C ATOM 199 CD ARG A 13 2.427 5.029 4.444 1.00 0.00 C ATOM 200 NE ARG A 13 2.256 4.045 5.549 1.00 0.00 N ATOM 201 CZ ARG A 13 1.344 4.242 6.462 1.00 0.00 C ATOM 202 NH1 ARG A 13 0.163 4.680 6.122 1.00 0.00 N ATOM 203 NH2 ARG A 13 1.614 4.000 7.716 1.00 0.00 N ATOM 0 H ARG A 13 1.809 2.115 0.936 1.00 0.00 H new ATOM 0 HA ARG A 13 4.381 3.312 1.388 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.816 3.369 2.432 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.604 2.376 3.642 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.334 4.106 4.010 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.698 5.074 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.809 5.979 4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.478 5.238 3.951 1.00 0.00 H new ATOM 0 HE ARG A 13 2.851 3.218 5.592 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.048 4.869 5.142 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.549 4.834 6.836 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.537 3.657 7.982 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.902 4.154 8.430 1.00 0.00 H new ATOM 217 N SER A 14 4.021 0.331 2.725 1.00 0.00 N ATOM 218 CA SER A 14 4.830 -0.781 3.302 1.00 0.00 C ATOM 219 C SER A 14 5.952 -1.170 2.336 1.00 0.00 C ATOM 220 O SER A 14 7.102 -1.270 2.713 1.00 0.00 O ATOM 221 CB SER A 14 3.847 -1.937 3.477 1.00 0.00 C ATOM 222 OG SER A 14 3.331 -2.310 2.206 1.00 0.00 O ATOM 0 H SER A 14 3.024 0.138 2.630 1.00 0.00 H new ATOM 0 HA SER A 14 5.303 -0.504 4.244 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.346 -2.786 3.944 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.034 -1.641 4.140 1.00 0.00 H new ATOM 0 HG SER A 14 2.919 -1.530 1.779 1.00 0.00 H new ATOM 228 N PHE A 15 5.626 -1.390 1.091 1.00 0.00 N ATOM 229 CA PHE A 15 6.674 -1.771 0.102 1.00 0.00 C ATOM 230 C PHE A 15 7.724 -0.663 -0.005 1.00 0.00 C ATOM 231 O PHE A 15 8.911 -0.906 0.095 1.00 0.00 O ATOM 232 CB PHE A 15 5.928 -1.936 -1.222 1.00 0.00 C ATOM 233 CG PHE A 15 6.069 -3.359 -1.707 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.228 -4.356 -1.200 1.00 0.00 C ATOM 235 CD2 PHE A 15 7.040 -3.680 -2.662 1.00 0.00 C ATOM 236 CE1 PHE A 15 5.357 -5.676 -1.649 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.170 -4.999 -3.112 1.00 0.00 C ATOM 238 CZ PHE A 15 6.329 -5.997 -2.606 1.00 0.00 C ATOM 0 H PHE A 15 4.680 -1.322 0.716 1.00 0.00 H new ATOM 0 HA PHE A 15 7.201 -2.681 0.387 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.875 -1.688 -1.091 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.328 -1.246 -1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.479 -4.107 -0.462 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.689 -2.910 -3.052 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.708 -6.446 -1.258 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.919 -5.247 -3.850 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.429 -7.015 -2.953 1.00 0.00 H new ATOM 248 N THR A 16 7.299 0.553 -0.210 1.00 0.00 N ATOM 249 CA THR A 16 8.273 1.676 -0.324 1.00 0.00 C ATOM 250 C THR A 16 9.146 1.744 0.932 1.00 0.00 C ATOM 251 O THR A 16 10.355 1.842 0.854 1.00 0.00 O ATOM 252 CB THR A 16 7.415 2.935 -0.450 1.00 0.00 C ATOM 253 OG1 THR A 16 6.517 2.785 -1.541 1.00 0.00 O ATOM 254 CG2 THR A 16 8.316 4.147 -0.690 1.00 0.00 C ATOM 0 H THR A 16 6.319 0.818 -0.304 1.00 0.00 H new ATOM 0 HA THR A 16 8.945 1.556 -1.174 1.00 0.00 H new ATOM 0 HB THR A 16 6.849 3.084 0.470 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.692 2.357 -1.229 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.703 5.044 -0.780 1.00 0.00 H new ATOM 0 HG22 THR A 16 9.004 4.260 0.147 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.884 4.002 -1.609 1.00 0.00 H new ATOM 262 N GLN A 17 8.544 1.693 2.089 1.00 0.00 N ATOM 263 CA GLN A 17 9.340 1.754 3.347 1.00 0.00 C ATOM 264 C GLN A 17 10.239 0.520 3.465 1.00 0.00 C ATOM 265 O GLN A 17 11.416 0.622 3.751 1.00 0.00 O ATOM 266 CB GLN A 17 8.304 1.772 4.472 1.00 0.00 C ATOM 267 CG GLN A 17 9.004 1.567 5.816 1.00 0.00 C ATOM 268 CD GLN A 17 8.382 0.372 6.540 1.00 0.00 C ATOM 269 OE1 GLN A 17 7.210 0.092 6.377 1.00 0.00 O ATOM 270 NE2 GLN A 17 9.120 -0.350 7.338 1.00 0.00 N ATOM 0 H GLN A 17 7.535 1.612 2.217 1.00 0.00 H new ATOM 0 HA GLN A 17 9.993 2.626 3.380 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.767 2.721 4.471 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.565 0.987 4.312 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.069 1.397 5.661 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.910 2.465 6.427 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.103 -0.115 7.475 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.714 -1.149 7.825 1.00 0.00 H new