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= -1.8 K(o=-1.8,f=-3!) USER MOD Single : A 14 SER OG : rot -57:sc= 0.534 USER MOD Single : A 16 THR OG1 : rot -87:sc= 0.433 USER MOD Single : A 17 GLN : amide:sc=-0.00321 K(o=-0.0032,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.009 -1.254 2.327 1.00 0.00 N ATOM 77 CA PHE A 7 -5.136 -2.389 1.911 1.00 0.00 C ATOM 78 C PHE A 7 -4.121 -1.919 0.864 1.00 0.00 C ATOM 79 O PHE A 7 -2.927 -1.952 1.085 1.00 0.00 O ATOM 80 CB PHE A 7 -6.089 -3.422 1.308 1.00 0.00 C ATOM 81 CG PHE A 7 -5.700 -4.802 1.778 1.00 0.00 C ATOM 82 CD1 PHE A 7 -4.356 -5.197 1.753 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.681 -5.688 2.239 1.00 0.00 C ATOM 84 CE1 PHE A 7 -3.995 -6.477 2.188 1.00 0.00 C ATOM 85 CE2 PHE A 7 -6.319 -6.968 2.674 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.976 -7.363 2.649 1.00 0.00 C ATOM 0 HA PHE A 7 -4.566 -2.799 2.745 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.115 -3.202 1.603 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.053 -3.374 0.220 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.599 -4.514 1.398 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.717 -5.384 2.259 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.959 -6.782 2.168 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.076 -7.651 3.029 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.697 -8.351 2.985 1.00 0.00 H new ATOM 96 N PHE A 8 -4.587 -1.482 -0.274 1.00 0.00 N ATOM 97 CA PHE A 8 -3.648 -1.011 -1.332 1.00 0.00 C ATOM 98 C PHE A 8 -2.632 -0.031 -0.738 1.00 0.00 C ATOM 99 O PHE A 8 -1.438 -0.191 -0.892 1.00 0.00 O ATOM 100 CB PHE A 8 -4.533 -0.309 -2.363 1.00 0.00 C ATOM 101 CG PHE A 8 -5.076 -1.325 -3.337 1.00 0.00 C ATOM 102 CD1 PHE A 8 -5.339 -2.633 -2.911 1.00 0.00 C ATOM 103 CD2 PHE A 8 -5.317 -0.962 -4.667 1.00 0.00 C ATOM 104 CE1 PHE A 8 -5.844 -3.576 -3.814 1.00 0.00 C ATOM 105 CE2 PHE A 8 -5.821 -1.905 -5.570 1.00 0.00 C ATOM 106 CZ PHE A 8 -6.084 -3.212 -5.144 1.00 0.00 C ATOM 0 H PHE A 8 -5.576 -1.431 -0.517 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.079 -1.829 -1.774 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.354 0.206 -1.863 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.958 0.449 -2.895 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.152 -2.914 -1.885 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.114 0.046 -4.997 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.048 -4.584 -3.485 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.007 -1.624 -6.596 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.472 -3.940 -5.841 1.00 0.00 H new ATOM 116 N ARG A 9 -3.098 0.982 -0.061 1.00 0.00 N ATOM 117 CA ARG A 9 -2.159 1.972 0.541 1.00 0.00 C ATOM 118 C ARG A 9 -1.166 1.262 1.466 1.00 0.00 C ATOM 119 O ARG A 9 0.033 1.399 1.327 1.00 0.00 O ATOM 120 CB ARG A 9 -3.047 2.926 1.340 1.00 0.00 C ATOM 121 CG ARG A 9 -3.732 3.906 0.384 1.00 0.00 C ATOM 122 CD ARG A 9 -3.120 5.299 0.557 1.00 0.00 C ATOM 123 NE ARG A 9 -4.234 6.245 0.273 1.00 0.00 N ATOM 124 CZ ARG A 9 -4.056 7.528 0.430 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.902 8.024 1.628 1.00 0.00 N ATOM 126 NH2 ARG A 9 -4.032 8.316 -0.611 1.00 0.00 N ATOM 0 H ARG A 9 -4.088 1.168 0.102 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.573 2.497 -0.213 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.795 2.363 1.898 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.449 3.471 2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.612 3.570 -0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.803 3.940 0.586 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.732 5.437 1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.287 5.452 -0.129 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.136 5.890 -0.044 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.921 7.408 2.441 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.763 9.027 1.751 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.152 7.929 -1.547 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.893 9.319 -0.488 1.00 0.00 H new ATOM 140 N LEU A 10 -1.657 0.504 2.409 1.00 0.00 N ATOM 141 CA LEU A 10 -0.741 -0.213 3.341 1.00 0.00 C ATOM 142 C LEU A 10 0.313 -0.993 2.550 1.00 0.00 C ATOM 143 O LEU A 10 1.491 -0.940 2.846 1.00 0.00 O ATOM 144 CB LEU A 10 -1.641 -1.170 4.124 1.00 0.00 C ATOM 145 CG LEU A 10 -0.784 -2.042 5.041 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.293 -1.930 6.478 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.871 -3.500 4.583 1.00 0.00 C ATOM 0 H LEU A 10 -2.652 0.351 2.574 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.203 0.470 3.999 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.364 -0.606 4.713 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.209 -1.796 3.436 1.00 0.00 H new ATOM 0 HG LEU A 10 0.252 -1.706 4.996 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.681 -2.552 7.130 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.233 -0.892 6.805 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.329 -2.265 6.524 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.260 -4.124 5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.908 -3.834 4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.507 -3.582 3.559 1.00 0.00 H new ATOM 159 N PHE A 11 -0.101 -1.718 1.547 1.00 0.00 N ATOM 160 CA PHE A 11 0.878 -2.501 0.738 1.00 0.00 C ATOM 161 C PHE A 11 1.882 -1.559 0.069 1.00 0.00 C ATOM 162 O PHE A 11 3.080 -1.748 0.157 1.00 0.00 O ATOM 163 CB PHE A 11 0.035 -3.223 -0.313 1.00 0.00 C ATOM 164 CG PHE A 11 0.554 -4.630 -0.493 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.284 -5.606 0.474 1.00 0.00 C ATOM 166 CD2 PHE A 11 1.306 -4.959 -1.628 1.00 0.00 C ATOM 167 CE1 PHE A 11 0.764 -6.909 0.306 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.787 -6.263 -1.795 1.00 0.00 C ATOM 169 CZ PHE A 11 1.516 -7.238 -0.828 1.00 0.00 C ATOM 0 H PHE A 11 -1.074 -1.803 1.252 1.00 0.00 H new ATOM 0 HA PHE A 11 1.454 -3.198 1.346 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.010 -3.246 -0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.075 -2.685 -1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.295 -5.353 1.350 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.515 -4.207 -2.374 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.554 -7.662 1.052 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.367 -6.517 -2.670 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.887 -8.244 -0.957 1.00 0.00 H new ATOM 179 N ASN A 12 1.404 -0.546 -0.600 1.00 0.00 N ATOM 180 CA ASN A 12 2.333 0.407 -1.275 1.00 0.00 C ATOM 181 C ASN A 12 3.252 1.067 -0.245 1.00 0.00 C ATOM 182 O ASN A 12 4.460 1.044 -0.371 1.00 0.00 O ATOM 183 CB ASN A 12 1.424 1.449 -1.930 1.00 0.00 C ATOM 184 CG ASN A 12 0.441 0.750 -2.871 1.00 0.00 C ATOM 185 OD1 ASN A 12 -0.737 1.044 -2.864 1.00 0.00 O ATOM 186 ND2 ASN A 12 0.880 -0.170 -3.687 1.00 0.00 N ATOM 0 H ASN A 12 0.412 -0.336 -0.709 1.00 0.00 H new ATOM 0 HA ASN A 12 2.976 -0.088 -2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.880 2.004 -1.166 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.022 2.172 -2.484 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.233 -0.642 -4.319 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.870 -0.417 -3.693 1.00 0.00 H new ATOM 193 N ARG A 13 2.689 1.657 0.774 1.00 0.00 N ATOM 194 CA ARG A 13 3.533 2.319 1.812 1.00 0.00 C ATOM 195 C ARG A 13 4.544 1.322 2.384 1.00 0.00 C ATOM 196 O ARG A 13 5.735 1.563 2.388 1.00 0.00 O ATOM 197 CB ARG A 13 2.550 2.768 2.893 1.00 0.00 C ATOM 198 CG ARG A 13 2.880 4.201 3.319 1.00 0.00 C ATOM 199 CD ARG A 13 3.881 4.172 4.476 1.00 0.00 C ATOM 200 NE ARG A 13 4.404 5.564 4.565 1.00 0.00 N ATOM 201 CZ ARG A 13 4.906 6.141 3.508 1.00 0.00 C ATOM 202 NH1 ARG A 13 6.166 5.974 3.210 1.00 0.00 N ATOM 203 NH2 ARG A 13 4.149 6.885 2.748 1.00 0.00 N ATOM 0 H ARG A 13 1.683 1.710 0.933 1.00 0.00 H new ATOM 0 HA ARG A 13 4.105 3.155 1.410 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.529 2.715 2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.607 2.099 3.752 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.296 4.755 2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.971 4.720 3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.401 3.870 5.407 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.684 3.460 4.286 1.00 0.00 H new ATOM 0 HE ARG A 13 4.370 6.066 5.452 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.758 5.393 3.803 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.559 6.425 2.384 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.164 7.016 2.980 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.542 7.336 1.922 1.00 0.00 H new ATOM 217 N SER A 14 4.078 0.204 2.869 1.00 0.00 N ATOM 218 CA SER A 14 5.013 -0.808 3.441 1.00 0.00 C ATOM 219 C SER A 14 6.068 -1.198 2.402 1.00 0.00 C ATOM 220 O SER A 14 7.231 -1.361 2.715 1.00 0.00 O ATOM 221 CB SER A 14 4.134 -2.007 3.791 1.00 0.00 C ATOM 222 OG SER A 14 3.892 -2.769 2.615 1.00 0.00 O ATOM 0 H SER A 14 3.091 -0.053 2.894 1.00 0.00 H new ATOM 0 HA SER A 14 5.549 -0.430 4.311 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.624 -2.624 4.544 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.191 -1.669 4.220 1.00 0.00 H new ATOM 0 HG SER A 14 3.481 -2.197 1.934 1.00 0.00 H new ATOM 228 N PHE A 15 5.671 -1.350 1.169 1.00 0.00 N ATOM 229 CA PHE A 15 6.651 -1.729 0.111 1.00 0.00 C ATOM 230 C PHE A 15 7.712 -0.637 -0.042 1.00 0.00 C ATOM 231 O PHE A 15 8.898 -0.900 -0.005 1.00 0.00 O ATOM 232 CB PHE A 15 5.823 -1.855 -1.168 1.00 0.00 C ATOM 233 CG PHE A 15 6.747 -2.002 -2.354 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.274 -0.864 -2.976 1.00 0.00 C ATOM 235 CD2 PHE A 15 7.078 -3.277 -2.829 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.131 -1.001 -4.075 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.935 -3.414 -3.927 1.00 0.00 C ATOM 238 CZ PHE A 15 8.462 -2.275 -4.551 1.00 0.00 C ATOM 0 H PHE A 15 4.711 -1.228 0.848 1.00 0.00 H new ATOM 0 HA PHE A 15 7.178 -2.653 0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.160 -2.717 -1.101 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.191 -0.976 -1.293 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.020 0.119 -2.608 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.672 -4.155 -2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.537 -0.123 -4.556 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.190 -4.397 -4.293 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.123 -2.380 -5.399 1.00 0.00 H new ATOM 248 N THR A 16 7.297 0.589 -0.211 1.00 0.00 N ATOM 249 CA THR A 16 8.283 1.696 -0.365 1.00 0.00 C ATOM 250 C THR A 16 9.100 1.860 0.920 1.00 0.00 C ATOM 251 O THR A 16 10.309 1.981 0.888 1.00 0.00 O ATOM 252 CB THR A 16 7.439 2.945 -0.627 1.00 0.00 C ATOM 253 OG1 THR A 16 6.119 2.730 -0.149 1.00 0.00 O ATOM 254 CG2 THR A 16 7.401 3.231 -2.129 1.00 0.00 C ATOM 0 H THR A 16 6.318 0.872 -0.249 1.00 0.00 H new ATOM 0 HA THR A 16 8.993 1.507 -1.170 1.00 0.00 H new ATOM 0 HB THR A 16 7.879 3.797 -0.109 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.584 2.298 -0.848 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.800 4.121 -2.315 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.415 3.396 -2.494 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.961 2.381 -2.650 1.00 0.00 H new ATOM 262 N GLN A 17 8.449 1.864 2.051 1.00 0.00 N ATOM 263 CA GLN A 17 9.189 2.019 3.336 1.00 0.00 C ATOM 264 C GLN A 17 10.182 0.868 3.516 1.00 0.00 C ATOM 265 O GLN A 17 11.303 1.064 3.944 1.00 0.00 O ATOM 266 CB GLN A 17 8.112 1.973 4.421 1.00 0.00 C ATOM 267 CG GLN A 17 8.757 2.183 5.792 1.00 0.00 C ATOM 268 CD GLN A 17 7.701 2.013 6.885 1.00 0.00 C ATOM 269 OE1 GLN A 17 6.682 1.386 6.671 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.901 2.550 8.058 1.00 0.00 N ATOM 0 H GLN A 17 7.438 1.767 2.141 1.00 0.00 H new ATOM 0 HA GLN A 17 9.765 2.944 3.372 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.364 2.744 4.238 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.595 1.014 4.394 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.566 1.467 5.939 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.198 3.178 5.849 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.756 3.076 8.239 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.203 2.443 8.794 1.00 0.00 H new