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= -0.143 X(o=-0.14,f=-0.013) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 86:sc= 0.051 USER MOD Single : A 17 GLN : amide:sc= -0.202 K(o=-0.2,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.044 -1.409 2.897 1.00 0.00 N ATOM 77 CA PHE A 7 -5.262 -2.622 2.524 1.00 0.00 C ATOM 78 C PHE A 7 -4.240 -2.272 1.439 1.00 0.00 C ATOM 79 O PHE A 7 -3.047 -2.395 1.635 1.00 0.00 O ATOM 80 CB PHE A 7 -6.296 -3.613 1.991 1.00 0.00 C ATOM 81 CG PHE A 7 -5.887 -5.018 2.364 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.017 -5.737 1.536 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.376 -5.600 3.540 1.00 0.00 C ATOM 84 CE1 PHE A 7 -4.638 -7.039 1.882 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.996 -6.902 3.886 1.00 0.00 C ATOM 86 CZ PHE A 7 -5.127 -7.622 3.057 1.00 0.00 C ATOM 0 HA PHE A 7 -4.705 -3.033 3.366 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.279 -3.387 2.405 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.378 -3.522 0.908 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.638 -5.287 0.630 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.046 -5.045 4.180 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.968 -7.594 1.242 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.373 -7.351 4.793 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.834 -8.627 3.324 1.00 0.00 H new ATOM 96 N PHE A 8 -4.697 -1.834 0.298 1.00 0.00 N ATOM 97 CA PHE A 8 -3.746 -1.475 -0.791 1.00 0.00 C ATOM 98 C PHE A 8 -2.846 -0.324 -0.337 1.00 0.00 C ATOM 99 O PHE A 8 -1.650 -0.335 -0.553 1.00 0.00 O ATOM 100 CB PHE A 8 -4.626 -1.040 -1.962 1.00 0.00 C ATOM 101 CG PHE A 8 -3.855 -1.183 -3.252 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.767 -0.341 -3.515 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.228 -2.157 -4.185 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.052 -0.475 -4.711 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.513 -2.290 -5.382 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.426 -1.449 -5.645 1.00 0.00 C ATOM 0 H PHE A 8 -5.684 -1.710 0.073 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.094 -2.305 -1.063 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.530 -1.648 -1.997 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.943 -0.006 -1.828 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.480 0.411 -2.795 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.067 -2.806 -3.982 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.212 0.173 -4.913 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.801 -3.042 -6.102 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.875 -1.551 -6.568 1.00 0.00 H new ATOM 116 N ARG A 9 -3.410 0.668 0.298 1.00 0.00 N ATOM 117 CA ARG A 9 -2.585 1.817 0.770 1.00 0.00 C ATOM 118 C ARG A 9 -1.505 1.323 1.736 1.00 0.00 C ATOM 119 O ARG A 9 -0.345 1.667 1.615 1.00 0.00 O ATOM 120 CB ARG A 9 -3.567 2.742 1.490 1.00 0.00 C ATOM 121 CG ARG A 9 -3.422 4.164 0.942 1.00 0.00 C ATOM 122 CD ARG A 9 -4.405 5.090 1.662 1.00 0.00 C ATOM 123 NE ARG A 9 -4.102 6.451 1.140 1.00 0.00 N ATOM 124 CZ ARG A 9 -5.043 7.160 0.578 1.00 0.00 C ATOM 125 NH1 ARG A 9 -5.932 6.579 -0.181 1.00 0.00 N ATOM 126 NH2 ARG A 9 -5.096 8.449 0.775 1.00 0.00 N ATOM 0 H ARG A 9 -4.406 0.732 0.510 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.075 2.326 -0.048 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.588 2.388 1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.373 2.732 2.563 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.401 4.518 1.085 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.616 4.174 -0.131 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.437 4.808 1.455 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.273 5.043 2.743 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.158 6.830 1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.891 5.571 -0.335 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.668 7.133 -0.620 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.402 8.903 1.368 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.832 9.002 0.335 1.00 0.00 H new ATOM 140 N LEU A 10 -1.875 0.516 2.693 1.00 0.00 N ATOM 141 CA LEU A 10 -0.867 -0.001 3.662 1.00 0.00 C ATOM 142 C LEU A 10 0.171 -0.856 2.931 1.00 0.00 C ATOM 143 O LEU A 10 1.361 -0.702 3.122 1.00 0.00 O ATOM 144 CB LEU A 10 -1.665 -0.851 4.651 1.00 0.00 C ATOM 145 CG LEU A 10 -0.992 -0.803 6.023 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.458 0.444 6.776 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.374 -2.051 6.821 1.00 0.00 C ATOM 0 H LEU A 10 -2.830 0.193 2.846 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.324 0.800 4.164 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.688 -0.481 4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.723 -1.881 4.298 1.00 0.00 H new ATOM 0 HG LEU A 10 0.090 -0.768 5.896 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.979 0.479 7.754 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.188 1.334 6.208 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.540 0.409 6.903 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.895 -2.018 7.799 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.456 -2.085 6.948 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.044 -2.941 6.285 1.00 0.00 H new ATOM 159 N PHE A 11 -0.270 -1.754 2.093 1.00 0.00 N ATOM 160 CA PHE A 11 0.692 -2.614 1.348 1.00 0.00 C ATOM 161 C PHE A 11 1.669 -1.741 0.556 1.00 0.00 C ATOM 162 O PHE A 11 2.865 -1.955 0.577 1.00 0.00 O ATOM 163 CB PHE A 11 -0.172 -3.449 0.402 1.00 0.00 C ATOM 164 CG PHE A 11 0.411 -4.837 0.280 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.357 -5.114 -0.714 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.005 -5.845 1.162 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.896 -6.400 -0.826 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.545 -7.132 1.049 1.00 0.00 C ATOM 169 CZ PHE A 11 1.490 -7.410 0.055 1.00 0.00 C ATOM 0 H PHE A 11 -1.255 -1.929 1.892 1.00 0.00 H new ATOM 0 HA PHE A 11 1.289 -3.241 2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.193 -3.504 0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.219 -2.975 -0.579 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.670 -4.336 -1.394 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.724 -5.630 1.929 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.626 -6.614 -1.593 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.232 -7.910 1.729 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.906 -8.403 -0.033 1.00 0.00 H new ATOM 179 N ASN A 12 1.169 -0.757 -0.140 1.00 0.00 N ATOM 180 CA ASN A 12 2.069 0.131 -0.930 1.00 0.00 C ATOM 181 C ASN A 12 3.009 0.894 0.007 1.00 0.00 C ATOM 182 O ASN A 12 4.211 0.883 -0.162 1.00 0.00 O ATOM 183 CB ASN A 12 1.134 1.097 -1.657 1.00 0.00 C ATOM 184 CG ASN A 12 1.339 0.967 -3.168 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.507 1.953 -3.857 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.332 -0.218 -3.715 1.00 0.00 N ATOM 0 H ASN A 12 0.176 -0.529 -0.196 1.00 0.00 H new ATOM 0 HA ASN A 12 2.696 -0.427 -1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.097 0.879 -1.400 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.333 2.121 -1.339 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.468 -0.316 -4.721 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.191 -1.046 -3.136 1.00 0.00 H new ATOM 193 N ARG A 13 2.469 1.554 0.996 1.00 0.00 N ATOM 194 CA ARG A 13 3.333 2.314 1.943 1.00 0.00 C ATOM 195 C ARG A 13 4.420 1.398 2.511 1.00 0.00 C ATOM 196 O ARG A 13 5.588 1.736 2.520 1.00 0.00 O ATOM 197 CB ARG A 13 2.390 2.780 3.051 1.00 0.00 C ATOM 198 CG ARG A 13 2.230 4.300 2.980 1.00 0.00 C ATOM 199 CD ARG A 13 3.486 4.974 3.535 1.00 0.00 C ATOM 200 NE ARG A 13 4.333 5.251 2.341 1.00 0.00 N ATOM 201 CZ ARG A 13 5.633 5.274 2.454 1.00 0.00 C ATOM 202 NH1 ARG A 13 6.254 4.282 3.031 1.00 0.00 N ATOM 203 NH2 ARG A 13 6.311 6.287 1.988 1.00 0.00 N ATOM 0 H ARG A 13 1.468 1.599 1.188 1.00 0.00 H new ATOM 0 HA ARG A 13 3.840 3.151 1.463 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.419 2.296 2.944 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.785 2.490 4.025 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.064 4.611 1.948 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.355 4.611 3.551 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.239 5.893 4.066 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.002 4.326 4.243 1.00 0.00 H new ATOM 0 HE ARG A 13 3.897 5.423 1.435 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.723 3.490 3.393 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.270 4.299 3.120 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.825 7.061 1.535 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.327 6.305 2.076 1.00 0.00 H new ATOM 217 N SER A 14 4.045 0.240 2.983 1.00 0.00 N ATOM 218 CA SER A 14 5.058 -0.697 3.548 1.00 0.00 C ATOM 219 C SER A 14 6.074 -1.085 2.471 1.00 0.00 C ATOM 220 O SER A 14 7.269 -0.976 2.663 1.00 0.00 O ATOM 221 CB SER A 14 4.258 -1.920 3.996 1.00 0.00 C ATOM 222 OG SER A 14 5.137 -2.859 4.601 1.00 0.00 O ATOM 0 H SER A 14 3.083 -0.097 3.002 1.00 0.00 H new ATOM 0 HA SER A 14 5.620 -0.254 4.371 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.482 -1.623 4.702 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.755 -2.373 3.142 1.00 0.00 H new ATOM 0 HG SER A 14 4.627 -3.644 4.891 1.00 0.00 H new ATOM 228 N PHE A 15 5.609 -1.536 1.337 1.00 0.00 N ATOM 229 CA PHE A 15 6.549 -1.929 0.249 1.00 0.00 C ATOM 230 C PHE A 15 7.486 -0.764 -0.080 1.00 0.00 C ATOM 231 O PHE A 15 8.674 -0.942 -0.262 1.00 0.00 O ATOM 232 CB PHE A 15 5.657 -2.256 -0.948 1.00 0.00 C ATOM 233 CG PHE A 15 6.457 -3.012 -1.981 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.131 -4.185 -1.623 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.524 -2.540 -3.297 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.873 -4.885 -2.581 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.265 -3.241 -4.256 1.00 0.00 C ATOM 238 CZ PHE A 15 7.940 -4.413 -3.898 1.00 0.00 C ATOM 0 H PHE A 15 4.619 -1.649 1.118 1.00 0.00 H new ATOM 0 HA PHE A 15 7.177 -2.775 0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.803 -2.852 -0.626 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.260 -1.338 -1.381 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.079 -4.550 -0.608 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.004 -1.635 -3.573 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.394 -5.790 -2.305 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.316 -2.877 -5.272 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.513 -4.954 -4.637 1.00 0.00 H new ATOM 248 N THR A 16 6.960 0.428 -0.157 1.00 0.00 N ATOM 249 CA THR A 16 7.821 1.605 -0.472 1.00 0.00 C ATOM 250 C THR A 16 8.843 1.825 0.646 1.00 0.00 C ATOM 251 O THR A 16 10.026 1.957 0.403 1.00 0.00 O ATOM 252 CB THR A 16 6.856 2.788 -0.560 1.00 0.00 C ATOM 253 OG1 THR A 16 6.139 2.723 -1.785 1.00 0.00 O ATOM 254 CG2 THR A 16 7.645 4.097 -0.499 1.00 0.00 C ATOM 0 H THR A 16 5.972 0.638 -0.016 1.00 0.00 H new ATOM 0 HA THR A 16 8.385 1.471 -1.395 1.00 0.00 H new ATOM 0 HB THR A 16 6.155 2.748 0.274 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.349 2.154 -1.672 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.957 4.940 -0.562 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.195 4.147 0.441 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.346 4.138 -1.332 1.00 0.00 H new ATOM 262 N GLN A 17 8.394 1.866 1.871 1.00 0.00 N ATOM 263 CA GLN A 17 9.340 2.077 3.004 1.00 0.00 C ATOM 264 C GLN A 17 10.430 1.002 2.990 1.00 0.00 C ATOM 265 O GLN A 17 11.604 1.290 3.109 1.00 0.00 O ATOM 266 CB GLN A 17 8.483 1.956 4.265 1.00 0.00 C ATOM 267 CG GLN A 17 9.367 2.128 5.501 1.00 0.00 C ATOM 268 CD GLN A 17 8.955 1.111 6.569 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.711 -0.039 6.264 1.00 0.00 O ATOM 270 NE2 GLN A 17 8.869 1.489 7.814 1.00 0.00 N ATOM 0 H GLN A 17 7.414 1.763 2.136 1.00 0.00 H new ATOM 0 HA GLN A 17 9.845 3.041 2.946 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.698 2.712 4.258 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.989 0.985 4.290 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.414 1.987 5.234 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.271 3.141 5.892 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.074 2.455 8.069 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.597 0.819 8.533 1.00 0.00 H new