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= -0.0322 X(o=-0.032,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -101:sc= -3.7! USER MOD Single : A 17 GLN : amide:sc= -4.17! K(o=-4.2!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.142 -1.244 2.339 1.00 0.00 N ATOM 77 CA PHE A 7 -5.154 -2.316 2.032 1.00 0.00 C ATOM 78 C PHE A 7 -4.129 -1.814 1.010 1.00 0.00 C ATOM 79 O PHE A 7 -2.935 -1.907 1.216 1.00 0.00 O ATOM 80 CB PHE A 7 -5.980 -3.461 1.446 1.00 0.00 C ATOM 81 CG PHE A 7 -5.360 -4.781 1.837 1.00 0.00 C ATOM 82 CD1 PHE A 7 -3.981 -4.978 1.690 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.163 -5.808 2.347 1.00 0.00 C ATOM 84 CE1 PHE A 7 -3.406 -6.202 2.053 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.588 -7.032 2.710 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.209 -7.229 2.563 1.00 0.00 C ATOM 0 HA PHE A 7 -4.595 -2.628 2.915 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.006 -3.407 1.810 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.022 -3.374 0.360 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.361 -4.186 1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.226 -5.656 2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.343 -6.354 1.939 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.208 -7.824 3.103 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.765 -8.173 2.843 1.00 0.00 H new ATOM 96 N PHE A 8 -4.587 -1.282 -0.089 1.00 0.00 N ATOM 97 CA PHE A 8 -3.638 -0.774 -1.122 1.00 0.00 C ATOM 98 C PHE A 8 -2.658 0.221 -0.496 1.00 0.00 C ATOM 99 O PHE A 8 -1.456 0.078 -0.609 1.00 0.00 O ATOM 100 CB PHE A 8 -4.519 -0.077 -2.160 1.00 0.00 C ATOM 101 CG PHE A 8 -3.657 0.446 -3.283 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.165 -0.433 -4.257 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.347 1.809 -3.353 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.366 0.051 -5.298 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.546 2.294 -4.394 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.056 1.415 -5.367 1.00 0.00 C ATOM 0 H PHE A 8 -5.575 -1.177 -0.317 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.041 -1.573 -1.563 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.260 -0.774 -2.551 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.067 0.743 -1.696 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.403 -1.485 -4.204 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.726 2.488 -2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.988 -0.627 -6.049 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.306 3.346 -4.446 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.439 1.789 -6.171 1.00 0.00 H new ATOM 116 N ARG A 9 -3.160 1.228 0.164 1.00 0.00 N ATOM 117 CA ARG A 9 -2.256 2.230 0.798 1.00 0.00 C ATOM 118 C ARG A 9 -1.253 1.529 1.717 1.00 0.00 C ATOM 119 O ARG A 9 -0.060 1.743 1.628 1.00 0.00 O ATOM 120 CB ARG A 9 -3.179 3.142 1.606 1.00 0.00 C ATOM 121 CG ARG A 9 -2.392 4.359 2.098 1.00 0.00 C ATOM 122 CD ARG A 9 -3.321 5.573 2.167 1.00 0.00 C ATOM 123 NE ARG A 9 -2.934 6.419 1.005 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.538 7.648 1.195 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.248 8.456 1.935 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.432 8.070 0.645 1.00 0.00 N ATOM 0 H ARG A 9 -4.157 1.401 0.292 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.676 2.788 0.062 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.019 3.464 0.991 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.595 2.597 2.454 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.966 4.157 3.081 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.559 4.563 1.425 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.367 5.274 2.106 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.198 6.112 3.106 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.978 6.038 0.060 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.112 8.127 2.365 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.938 9.416 2.083 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.877 7.439 0.067 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.123 9.031 0.794 1.00 0.00 H new ATOM 140 N LEU A 10 -1.726 0.693 2.600 1.00 0.00 N ATOM 141 CA LEU A 10 -0.799 -0.020 3.525 1.00 0.00 C ATOM 142 C LEU A 10 0.266 -0.776 2.725 1.00 0.00 C ATOM 143 O LEU A 10 1.442 -0.708 3.020 1.00 0.00 O ATOM 144 CB LEU A 10 -1.685 -0.998 4.297 1.00 0.00 C ATOM 145 CG LEU A 10 -1.242 -1.044 5.760 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.469 -0.948 6.669 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.510 -2.361 6.030 1.00 0.00 C ATOM 0 H LEU A 10 -2.714 0.472 2.721 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.271 0.663 4.190 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.728 -0.689 4.232 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.619 -1.992 3.855 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.573 -0.207 5.963 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.153 -0.981 7.712 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.991 -0.011 6.478 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.138 -1.784 6.466 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.194 -2.394 7.073 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.179 -3.197 5.827 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.365 -2.430 5.383 1.00 0.00 H new ATOM 159 N PHE A 11 -0.138 -1.496 1.714 1.00 0.00 N ATOM 160 CA PHE A 11 0.851 -2.255 0.896 1.00 0.00 C ATOM 161 C PHE A 11 1.864 -1.294 0.268 1.00 0.00 C ATOM 162 O PHE A 11 3.060 -1.489 0.362 1.00 0.00 O ATOM 163 CB PHE A 11 0.022 -2.945 -0.188 1.00 0.00 C ATOM 164 CG PHE A 11 0.942 -3.486 -1.257 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.738 -4.607 -0.992 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.998 -2.868 -2.511 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.591 -5.108 -1.984 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.850 -3.369 -3.501 1.00 0.00 C ATOM 169 CZ PHE A 11 2.646 -4.489 -3.238 1.00 0.00 C ATOM 0 H PHE A 11 -1.110 -1.592 1.419 1.00 0.00 H new ATOM 0 HA PHE A 11 1.418 -2.970 1.491 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.563 -3.755 0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.685 -2.240 -0.624 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.694 -5.085 -0.024 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.383 -2.004 -2.715 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.206 -5.972 -1.781 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.893 -2.891 -4.469 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.303 -4.876 -4.003 1.00 0.00 H new ATOM 179 N ASN A 12 1.396 -0.258 -0.373 1.00 0.00 N ATOM 180 CA ASN A 12 2.333 0.713 -1.006 1.00 0.00 C ATOM 181 C ASN A 12 3.291 1.284 0.044 1.00 0.00 C ATOM 182 O ASN A 12 4.484 1.366 -0.171 1.00 0.00 O ATOM 183 CB ASN A 12 1.438 1.816 -1.572 1.00 0.00 C ATOM 184 CG ASN A 12 2.298 3.015 -1.974 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.026 4.132 -1.580 1.00 0.00 O ATOM 186 ND2 ASN A 12 3.332 2.831 -2.749 1.00 0.00 N ATOM 0 H ASN A 12 0.406 -0.042 -0.486 1.00 0.00 H new ATOM 0 HA ASN A 12 2.947 0.251 -1.779 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.887 1.444 -2.436 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.700 2.117 -0.829 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.911 3.624 -3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.561 1.894 -3.080 1.00 0.00 H new ATOM 193 N ARG A 13 2.778 1.679 1.176 1.00 0.00 N ATOM 194 CA ARG A 13 3.660 2.243 2.237 1.00 0.00 C ATOM 195 C ARG A 13 4.659 1.184 2.714 1.00 0.00 C ATOM 196 O ARG A 13 5.855 1.399 2.710 1.00 0.00 O ATOM 197 CB ARG A 13 2.713 2.637 3.372 1.00 0.00 C ATOM 198 CG ARG A 13 3.254 3.880 4.081 1.00 0.00 C ATOM 199 CD ARG A 13 2.133 4.911 4.230 1.00 0.00 C ATOM 200 NE ARG A 13 2.391 5.572 5.539 1.00 0.00 N ATOM 201 CZ ARG A 13 3.295 6.509 5.630 1.00 0.00 C ATOM 202 NH1 ARG A 13 3.017 7.724 5.241 1.00 0.00 N ATOM 203 NH2 ARG A 13 4.477 6.233 6.110 1.00 0.00 N ATOM 0 H ARG A 13 1.787 1.636 1.413 1.00 0.00 H new ATOM 0 HA ARG A 13 4.244 3.092 1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.717 2.836 2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.616 1.815 4.081 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.647 3.610 5.061 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.081 4.305 3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.149 5.633 3.413 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.153 4.434 4.215 1.00 0.00 H new ATOM 0 HE ARG A 13 1.861 5.293 6.365 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.093 7.941 4.866 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.723 8.456 5.312 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.695 5.284 6.414 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.183 6.966 6.181 1.00 0.00 H new ATOM 217 N SER A 14 4.177 0.043 3.123 1.00 0.00 N ATOM 218 CA SER A 14 5.099 -1.027 3.599 1.00 0.00 C ATOM 219 C SER A 14 6.167 -1.314 2.540 1.00 0.00 C ATOM 220 O SER A 14 7.344 -1.388 2.835 1.00 0.00 O ATOM 221 CB SER A 14 4.209 -2.252 3.807 1.00 0.00 C ATOM 222 OG SER A 14 3.989 -2.440 5.199 1.00 0.00 O ATOM 0 H SER A 14 3.185 -0.195 3.148 1.00 0.00 H new ATOM 0 HA SER A 14 5.624 -0.744 4.511 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.258 -2.117 3.291 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.681 -3.136 3.379 1.00 0.00 H new ATOM 0 HG SER A 14 3.417 -3.224 5.337 1.00 0.00 H new ATOM 228 N PHE A 15 5.767 -1.475 1.308 1.00 0.00 N ATOM 229 CA PHE A 15 6.761 -1.755 0.233 1.00 0.00 C ATOM 230 C PHE A 15 7.695 -0.556 0.049 1.00 0.00 C ATOM 231 O PHE A 15 8.902 -0.695 0.027 1.00 0.00 O ATOM 232 CB PHE A 15 5.926 -1.984 -1.028 1.00 0.00 C ATOM 233 CG PHE A 15 6.322 -3.294 -1.663 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.462 -3.365 -2.472 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.547 -4.440 -1.444 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.829 -4.581 -3.062 1.00 0.00 C ATOM 237 CE2 PHE A 15 5.913 -5.656 -2.034 1.00 0.00 C ATOM 238 CZ PHE A 15 7.054 -5.727 -2.842 1.00 0.00 C ATOM 0 H PHE A 15 4.796 -1.425 1.000 1.00 0.00 H new ATOM 0 HA PHE A 15 7.391 -2.613 0.467 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.865 -1.995 -0.777 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.079 -1.166 -1.732 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.059 -2.481 -2.641 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.667 -4.386 -0.820 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.709 -4.635 -3.686 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.315 -6.539 -1.866 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.337 -6.665 -3.296 1.00 0.00 H new ATOM 248 N THR A 16 7.145 0.620 -0.084 1.00 0.00 N ATOM 249 CA THR A 16 8.003 1.827 -0.266 1.00 0.00 C ATOM 250 C THR A 16 9.041 1.913 0.857 1.00 0.00 C ATOM 251 O THR A 16 10.199 2.195 0.624 1.00 0.00 O ATOM 252 CB THR A 16 7.038 3.012 -0.197 1.00 0.00 C ATOM 253 OG1 THR A 16 6.111 2.805 0.859 1.00 0.00 O ATOM 254 CG2 THR A 16 6.286 3.138 -1.522 1.00 0.00 C ATOM 0 H THR A 16 6.141 0.798 -0.075 1.00 0.00 H new ATOM 0 HA THR A 16 8.554 1.804 -1.206 1.00 0.00 H new ATOM 0 HB THR A 16 7.600 3.928 -0.013 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.259 2.491 0.490 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.599 3.983 -1.471 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.999 3.298 -2.331 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.724 2.223 -1.710 1.00 0.00 H new ATOM 262 N GLN A 17 8.634 1.670 2.072 1.00 0.00 N ATOM 263 CA GLN A 17 9.598 1.738 3.209 1.00 0.00 C ATOM 264 C GLN A 17 10.589 0.575 3.130 1.00 0.00 C ATOM 265 O GLN A 17 11.789 0.767 3.148 1.00 0.00 O ATOM 266 CB GLN A 17 8.736 1.625 4.466 1.00 0.00 C ATOM 267 CG GLN A 17 7.901 2.896 4.630 1.00 0.00 C ATOM 268 CD GLN A 17 6.843 2.677 5.714 1.00 0.00 C ATOM 269 OE1 GLN A 17 7.167 2.546 6.877 1.00 0.00 O ATOM 270 NE2 GLN A 17 5.583 2.631 5.378 1.00 0.00 N ATOM 0 H GLN A 17 7.677 1.427 2.328 1.00 0.00 H new ATOM 0 HA GLN A 17 10.185 2.656 3.200 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.083 0.755 4.395 1.00 0.00 H new ATOM 0 HB3 GLN A 17 9.369 1.478 5.341 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.544 3.734 4.899 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.421 3.153 3.686 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.311 2.741 4.401 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.870 2.485 6.092 1.00 0.00 H new