USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 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 :FLIP amide:sc= -3.52! C(o=-4.1!,f=-3.5!) USER MOD Single : A 14 SER OG : rot -77:sc= 0.43 USER MOD Single : A 16 THR OG1 : rot 92:sc= 0.516 USER MOD Single : A 17 GLN : amide:sc= -0.167 K(o=-0.17,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.012 -1.292 2.318 1.00 0.00 N ATOM 77 CA PHE A 7 -5.071 -2.374 1.905 1.00 0.00 C ATOM 78 C PHE A 7 -4.074 -1.843 0.872 1.00 0.00 C ATOM 79 O PHE A 7 -2.884 -2.065 0.973 1.00 0.00 O ATOM 80 CB PHE A 7 -5.959 -3.456 1.289 1.00 0.00 C ATOM 81 CG PHE A 7 -5.501 -4.814 1.764 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.409 -5.081 3.135 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.169 -5.806 0.834 1.00 0.00 C ATOM 84 CE1 PHE A 7 -4.985 -6.340 3.576 1.00 0.00 C ATOM 85 CE2 PHE A 7 -4.744 -7.064 1.274 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.653 -7.333 2.646 1.00 0.00 C ATOM 0 HA PHE A 7 -4.486 -2.755 2.742 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.999 -3.292 1.571 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.912 -3.404 0.201 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.665 -4.316 3.853 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.241 -5.600 -0.224 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.914 -6.546 4.634 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.486 -7.828 0.556 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.327 -8.305 2.986 1.00 0.00 H new ATOM 96 N PHE A 8 -4.551 -1.143 -0.121 1.00 0.00 N ATOM 97 CA PHE A 8 -3.630 -0.599 -1.160 1.00 0.00 C ATOM 98 C PHE A 8 -2.614 0.351 -0.520 1.00 0.00 C ATOM 99 O PHE A 8 -1.419 0.191 -0.669 1.00 0.00 O ATOM 100 CB PHE A 8 -4.534 0.158 -2.134 1.00 0.00 C ATOM 101 CG PHE A 8 -3.693 0.769 -3.229 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.920 -0.052 -4.059 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.688 2.157 -3.415 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.141 0.515 -5.076 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.909 2.723 -4.431 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.135 1.903 -5.261 1.00 0.00 C ATOM 0 H PHE A 8 -5.538 -0.924 -0.258 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.061 -1.383 -1.659 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.273 -0.519 -2.563 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.084 0.937 -1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.924 -1.122 -3.915 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.285 2.790 -2.775 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.545 -0.118 -5.717 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.905 3.793 -4.575 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.533 2.341 -6.044 1.00 0.00 H new ATOM 116 N ARG A 9 -3.081 1.341 0.191 1.00 0.00 N ATOM 117 CA ARG A 9 -2.140 2.301 0.839 1.00 0.00 C ATOM 118 C ARG A 9 -1.158 1.551 1.743 1.00 0.00 C ATOM 119 O ARG A 9 0.033 1.786 1.710 1.00 0.00 O ATOM 120 CB ARG A 9 -3.031 3.228 1.667 1.00 0.00 C ATOM 121 CG ARG A 9 -2.441 4.640 1.665 1.00 0.00 C ATOM 122 CD ARG A 9 -2.524 5.226 0.254 1.00 0.00 C ATOM 123 NE ARG A 9 -3.849 5.902 0.196 1.00 0.00 N ATOM 124 CZ ARG A 9 -4.312 6.334 -0.944 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.882 7.464 -1.438 1.00 0.00 N ATOM 126 NH2 ARG A 9 -5.205 5.638 -1.593 1.00 0.00 N ATOM 0 H ARG A 9 -4.071 1.527 0.351 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.543 2.851 0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.040 3.244 1.255 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.110 2.857 2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.984 5.274 2.366 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.404 4.613 1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.713 5.931 0.071 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.445 4.446 -0.503 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.395 6.027 1.048 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.184 8.009 -0.932 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.244 7.802 -2.330 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.542 4.755 -1.209 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.566 5.977 -2.485 1.00 0.00 H new ATOM 140 N LEU A 10 -1.648 0.650 2.549 1.00 0.00 N ATOM 141 CA LEU A 10 -0.742 -0.114 3.453 1.00 0.00 C ATOM 142 C LEU A 10 0.291 -0.891 2.633 1.00 0.00 C ATOM 143 O LEU A 10 1.470 -0.876 2.928 1.00 0.00 O ATOM 144 CB LEU A 10 -1.657 -1.075 4.212 1.00 0.00 C ATOM 145 CG LEU A 10 -1.672 -0.702 5.695 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.285 -0.938 6.296 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.048 0.773 5.846 1.00 0.00 C ATOM 0 H LEU A 10 -2.637 0.410 2.621 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.187 0.538 4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.667 -1.030 3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.308 -2.100 4.088 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.403 -1.319 6.217 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.296 -0.672 7.353 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.016 -1.989 6.189 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.447 -0.321 5.775 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.059 1.039 6.903 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.317 1.390 5.324 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.037 0.942 5.419 1.00 0.00 H new ATOM 159 N PHE A 11 -0.142 -1.570 1.606 1.00 0.00 N ATOM 160 CA PHE A 11 0.817 -2.347 0.769 1.00 0.00 C ATOM 161 C PHE A 11 1.848 -1.409 0.136 1.00 0.00 C ATOM 162 O PHE A 11 3.040 -1.619 0.243 1.00 0.00 O ATOM 163 CB PHE A 11 -0.043 -3.006 -0.310 1.00 0.00 C ATOM 164 CG PHE A 11 0.823 -3.885 -1.178 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.466 -3.347 -2.300 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.984 -5.240 -0.862 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.269 -4.163 -3.105 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.788 -6.056 -1.667 1.00 0.00 C ATOM 169 CZ PHE A 11 2.430 -5.518 -2.789 1.00 0.00 C ATOM 0 H PHE A 11 -1.117 -1.621 1.310 1.00 0.00 H new ATOM 0 HA PHE A 11 1.373 -3.081 1.352 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.833 -3.598 0.151 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.530 -2.243 -0.918 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.342 -2.302 -2.544 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.488 -5.655 0.003 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.765 -3.748 -3.970 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.913 -7.101 -1.422 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.049 -6.148 -3.411 1.00 0.00 H new ATOM 179 N ASN A 12 1.399 -0.375 -0.522 1.00 0.00 N ATOM 180 CA ASN A 12 2.354 0.575 -1.160 1.00 0.00 C ATOM 181 C ASN A 12 3.259 1.208 -0.099 1.00 0.00 C ATOM 182 O ASN A 12 4.450 1.357 -0.294 1.00 0.00 O ATOM 183 CB ASN A 12 1.475 1.638 -1.818 1.00 0.00 C ATOM 184 CG ASN A 12 1.025 1.148 -3.195 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.923 0.794 -4.075 1.00 0.00 O flip ATOM 186 ND2 ASN A 12 -0.156 1.086 -3.475 1.00 0.00 N flip ATOM 0 H ASN A 12 0.412 -0.147 -0.645 1.00 0.00 H new ATOM 0 HA ASN A 12 3.007 0.083 -1.881 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.607 1.845 -1.192 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.028 2.572 -1.916 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.858 1.362 -2.789 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.445 0.758 -4.396 1.00 0.00 H new ATOM 193 N ARG A 13 2.705 1.582 1.021 1.00 0.00 N ATOM 194 CA ARG A 13 3.534 2.205 2.093 1.00 0.00 C ATOM 195 C ARG A 13 4.564 1.200 2.615 1.00 0.00 C ATOM 196 O ARG A 13 5.751 1.460 2.620 1.00 0.00 O ATOM 197 CB ARG A 13 2.541 2.578 3.194 1.00 0.00 C ATOM 198 CG ARG A 13 1.828 3.879 2.820 1.00 0.00 C ATOM 199 CD ARG A 13 2.794 5.055 2.978 1.00 0.00 C ATOM 200 NE ARG A 13 2.242 5.857 4.105 1.00 0.00 N ATOM 201 CZ ARG A 13 2.244 7.161 4.041 1.00 0.00 C ATOM 202 NH1 ARG A 13 3.372 7.815 4.111 1.00 0.00 N ATOM 203 NH2 ARG A 13 1.120 7.809 3.907 1.00 0.00 N ATOM 0 H ARG A 13 1.714 1.483 1.241 1.00 0.00 H new ATOM 0 HA ARG A 13 4.090 3.072 1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.813 1.778 3.328 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.063 2.697 4.144 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.468 3.826 1.793 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.955 4.024 3.457 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.804 4.709 3.197 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.850 5.645 2.064 1.00 0.00 H new ATOM 0 HE ARG A 13 1.862 5.387 4.927 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.250 7.307 4.216 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.375 8.834 4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.240 7.297 3.852 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.121 8.828 3.857 1.00 0.00 H new ATOM 217 N SER A 14 4.120 0.054 3.054 1.00 0.00 N ATOM 218 CA SER A 14 5.074 -0.965 3.576 1.00 0.00 C ATOM 219 C SER A 14 6.118 -1.307 2.509 1.00 0.00 C ATOM 220 O SER A 14 7.302 -1.358 2.778 1.00 0.00 O ATOM 221 CB SER A 14 4.215 -2.187 3.895 1.00 0.00 C ATOM 222 OG SER A 14 3.627 -2.673 2.695 1.00 0.00 O ATOM 0 H SER A 14 3.138 -0.221 3.074 1.00 0.00 H new ATOM 0 HA SER A 14 5.618 -0.610 4.451 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.825 -2.964 4.356 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.439 -1.923 4.613 1.00 0.00 H new ATOM 0 HG SER A 14 2.877 -2.096 2.441 1.00 0.00 H new ATOM 228 N PHE A 15 5.688 -1.542 1.299 1.00 0.00 N ATOM 229 CA PHE A 15 6.657 -1.881 0.217 1.00 0.00 C ATOM 230 C PHE A 15 7.632 -0.721 -0.002 1.00 0.00 C ATOM 231 O PHE A 15 8.833 -0.903 -0.023 1.00 0.00 O ATOM 232 CB PHE A 15 5.797 -2.101 -1.028 1.00 0.00 C ATOM 233 CG PHE A 15 6.681 -2.131 -2.252 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.783 -2.993 -2.299 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.398 -1.297 -3.340 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.603 -3.021 -3.434 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.217 -1.324 -4.475 1.00 0.00 C ATOM 238 CZ PHE A 15 8.320 -2.186 -4.522 1.00 0.00 C ATOM 0 H PHE A 15 4.709 -1.514 1.013 1.00 0.00 H new ATOM 0 HA PHE A 15 7.257 -2.758 0.459 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.246 -3.037 -0.941 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.059 -1.304 -1.119 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.001 -3.637 -1.460 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.547 -0.632 -3.304 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.453 -3.686 -3.470 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.998 -0.680 -5.314 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.952 -2.207 -5.397 1.00 0.00 H new ATOM 248 N THR A 16 7.124 0.470 -0.165 1.00 0.00 N ATOM 249 CA THR A 16 8.023 1.640 -0.383 1.00 0.00 C ATOM 250 C THR A 16 9.008 1.774 0.782 1.00 0.00 C ATOM 251 O THR A 16 10.208 1.790 0.593 1.00 0.00 O ATOM 252 CB THR A 16 7.090 2.851 -0.439 1.00 0.00 C ATOM 253 OG1 THR A 16 6.412 2.867 -1.688 1.00 0.00 O ATOM 254 CG2 THR A 16 7.907 4.135 -0.283 1.00 0.00 C ATOM 0 H THR A 16 6.127 0.684 -0.157 1.00 0.00 H new ATOM 0 HA THR A 16 8.617 1.541 -1.291 1.00 0.00 H new ATOM 0 HB THR A 16 6.362 2.787 0.369 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.560 2.390 -1.604 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.241 4.997 -0.323 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.426 4.122 0.675 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.637 4.202 -1.090 1.00 0.00 H new ATOM 262 N GLN A 17 8.510 1.871 1.984 1.00 0.00 N ATOM 263 CA GLN A 17 9.419 2.004 3.159 1.00 0.00 C ATOM 264 C GLN A 17 10.332 0.780 3.262 1.00 0.00 C ATOM 265 O GLN A 17 11.508 0.893 3.545 1.00 0.00 O ATOM 266 CB GLN A 17 8.490 2.084 4.370 1.00 0.00 C ATOM 267 CG GLN A 17 8.049 3.534 4.582 1.00 0.00 C ATOM 268 CD GLN A 17 6.644 3.557 5.186 1.00 0.00 C ATOM 269 OE1 GLN A 17 6.074 2.522 5.469 1.00 0.00 O ATOM 270 NE2 GLN A 17 6.057 4.704 5.399 1.00 0.00 N ATOM 0 H GLN A 17 7.514 1.864 2.204 1.00 0.00 H new ATOM 0 HA GLN A 17 10.067 2.877 3.084 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.619 1.447 4.216 1.00 0.00 H new ATOM 0 HB3 GLN A 17 9.002 1.715 5.259 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.749 4.045 5.243 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.057 4.070 3.633 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.535 5.573 5.162 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.121 4.731 5.803 1.00 0.00 H new