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= -0.672 K(o=-0.67,f=-2.6!) USER MOD Single : A 14 SER OG : rot -32:sc= -0.495 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.378 X(o=-0.38,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.122 -1.252 2.498 1.00 0.00 N ATOM 77 CA PHE A 7 -5.130 -2.306 2.140 1.00 0.00 C ATOM 78 C PHE A 7 -4.113 -1.755 1.136 1.00 0.00 C ATOM 79 O PHE A 7 -2.931 -1.689 1.408 1.00 0.00 O ATOM 80 CB PHE A 7 -5.954 -3.428 1.508 1.00 0.00 C ATOM 81 CG PHE A 7 -5.268 -4.752 1.745 1.00 0.00 C ATOM 82 CD1 PHE A 7 -4.196 -5.140 0.931 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.704 -5.591 2.777 1.00 0.00 C ATOM 84 CE1 PHE A 7 -3.561 -6.368 1.151 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.067 -6.819 2.996 1.00 0.00 C ATOM 86 CZ PHE A 7 -3.996 -7.207 2.183 1.00 0.00 C ATOM 0 HA PHE A 7 -4.566 -2.653 3.005 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.956 -3.444 1.937 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.068 -3.252 0.438 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.860 -4.493 0.135 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.531 -5.292 3.404 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.735 -6.668 0.524 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.402 -7.467 3.793 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.505 -8.154 2.352 1.00 0.00 H new ATOM 96 N PHE A 8 -4.564 -1.359 -0.022 1.00 0.00 N ATOM 97 CA PHE A 8 -3.623 -0.813 -1.042 1.00 0.00 C ATOM 98 C PHE A 8 -2.650 0.173 -0.390 1.00 0.00 C ATOM 99 O PHE A 8 -1.447 0.036 -0.496 1.00 0.00 O ATOM 100 CB PHE A 8 -4.513 -0.096 -2.058 1.00 0.00 C ATOM 101 CG PHE A 8 -4.369 -0.756 -3.408 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.099 -0.920 -3.977 1.00 0.00 C ATOM 103 CD2 PHE A 8 -5.505 -1.206 -4.092 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.967 -1.532 -5.228 1.00 0.00 C ATOM 105 CE2 PHE A 8 -5.373 -1.819 -5.343 1.00 0.00 C ATOM 106 CZ PHE A 8 -4.103 -1.982 -5.912 1.00 0.00 C ATOM 0 H PHE A 8 -5.543 -1.390 -0.307 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.020 -1.593 -1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.553 -0.130 -1.734 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.234 0.956 -2.124 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.222 -0.574 -3.450 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.484 -1.080 -3.654 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.988 -1.658 -5.667 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.250 -2.166 -5.870 1.00 0.00 H new ATOM 0 HZ PHE A 8 -4.000 -2.455 -6.878 1.00 0.00 H new ATOM 116 N ARG A 9 -3.160 1.166 0.285 1.00 0.00 N ATOM 117 CA ARG A 9 -2.264 2.160 0.944 1.00 0.00 C ATOM 118 C ARG A 9 -1.242 1.444 1.830 1.00 0.00 C ATOM 119 O ARG A 9 -0.048 1.595 1.663 1.00 0.00 O ATOM 120 CB ARG A 9 -3.193 3.030 1.791 1.00 0.00 C ATOM 121 CG ARG A 9 -2.405 4.210 2.365 1.00 0.00 C ATOM 122 CD ARG A 9 -2.933 5.516 1.769 1.00 0.00 C ATOM 123 NE ARG A 9 -4.112 5.871 2.605 1.00 0.00 N ATOM 124 CZ ARG A 9 -5.210 5.172 2.517 1.00 0.00 C ATOM 125 NH1 ARG A 9 -5.940 5.239 1.437 1.00 0.00 N ATOM 126 NH2 ARG A 9 -5.577 4.405 3.506 1.00 0.00 N ATOM 0 H ARG A 9 -4.159 1.333 0.409 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.699 2.750 0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.022 3.394 1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.625 2.440 2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.499 4.230 3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.345 4.097 2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.176 6.299 1.801 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.214 5.388 0.724 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.062 6.662 3.247 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.652 5.837 0.663 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.799 4.693 1.367 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.005 4.351 4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.436 3.859 3.436 1.00 0.00 H new ATOM 140 N LEU A 10 -1.700 0.665 2.771 1.00 0.00 N ATOM 141 CA LEU A 10 -0.753 -0.059 3.667 1.00 0.00 C ATOM 142 C LEU A 10 0.285 -0.818 2.836 1.00 0.00 C ATOM 143 O LEU A 10 1.473 -0.723 3.074 1.00 0.00 O ATOM 144 CB LEU A 10 -1.626 -1.035 4.457 1.00 0.00 C ATOM 145 CG LEU A 10 -1.621 -0.642 5.936 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.171 0.777 6.088 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.499 -1.616 6.724 1.00 0.00 C ATOM 0 H LEU A 10 -2.689 0.498 2.959 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.202 0.617 4.321 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.645 -1.023 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.252 -2.052 4.339 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.601 -0.679 6.319 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.168 1.058 7.141 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.547 1.471 5.526 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.191 0.815 5.706 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.496 -1.337 7.778 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.519 -1.578 6.341 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.108 -2.628 6.615 1.00 0.00 H new ATOM 159 N PHE A 11 -0.153 -1.570 1.864 1.00 0.00 N ATOM 160 CA PHE A 11 0.809 -2.334 1.020 1.00 0.00 C ATOM 161 C PHE A 11 1.777 -1.375 0.322 1.00 0.00 C ATOM 162 O PHE A 11 2.973 -1.587 0.307 1.00 0.00 O ATOM 163 CB PHE A 11 -0.057 -3.065 -0.006 1.00 0.00 C ATOM 164 CG PHE A 11 0.220 -4.547 0.064 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.079 -5.229 1.279 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.619 -5.240 -1.085 1.00 0.00 C ATOM 167 CE1 PHE A 11 0.335 -6.603 1.346 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.876 -6.615 -1.019 1.00 0.00 C ATOM 169 CZ PHE A 11 0.733 -7.297 0.196 1.00 0.00 C ATOM 0 H PHE A 11 -1.136 -1.689 1.618 1.00 0.00 H new ATOM 0 HA PHE A 11 1.415 -3.025 1.606 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.112 -2.872 0.190 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.155 -2.692 -1.008 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.228 -4.694 2.165 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.729 -4.714 -2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.226 -7.128 2.283 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.185 -7.150 -1.905 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.930 -8.358 0.246 1.00 0.00 H new ATOM 179 N ASN A 12 1.269 -0.321 -0.256 1.00 0.00 N ATOM 180 CA ASN A 12 2.160 0.650 -0.952 1.00 0.00 C ATOM 181 C ASN A 12 3.206 1.199 0.021 1.00 0.00 C ATOM 182 O ASN A 12 4.393 1.148 -0.233 1.00 0.00 O ATOM 183 CB ASN A 12 1.232 1.767 -1.429 1.00 0.00 C ATOM 184 CG ASN A 12 2.066 2.912 -2.008 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.259 2.776 -2.195 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.485 4.042 -2.304 1.00 0.00 N ATOM 0 H ASN A 12 0.276 -0.090 -0.276 1.00 0.00 H new ATOM 0 HA ASN A 12 2.705 0.193 -1.778 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.545 1.386 -2.184 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.625 2.129 -0.599 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.032 4.810 -2.692 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.484 4.157 -2.147 1.00 0.00 H new ATOM 193 N ARG A 13 2.776 1.723 1.137 1.00 0.00 N ATOM 194 CA ARG A 13 3.746 2.275 2.125 1.00 0.00 C ATOM 195 C ARG A 13 4.729 1.186 2.564 1.00 0.00 C ATOM 196 O ARG A 13 5.927 1.389 2.585 1.00 0.00 O ATOM 197 CB ARG A 13 2.891 2.734 3.306 1.00 0.00 C ATOM 198 CG ARG A 13 3.386 4.095 3.796 1.00 0.00 C ATOM 199 CD ARG A 13 2.378 4.678 4.790 1.00 0.00 C ATOM 200 NE ARG A 13 3.149 4.879 6.047 1.00 0.00 N ATOM 201 CZ ARG A 13 2.792 4.260 7.139 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.720 2.957 7.156 1.00 0.00 N ATOM 203 NH2 ARG A 13 2.506 4.944 8.213 1.00 0.00 N ATOM 0 H ARG A 13 1.795 1.793 1.407 1.00 0.00 H new ATOM 0 HA ARG A 13 4.339 3.090 1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.845 2.802 3.007 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.945 2.003 4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.361 3.990 4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.514 4.773 2.952 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.964 5.618 4.426 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.539 3.999 4.946 1.00 0.00 H new ATOM 0 HE ARG A 13 3.957 5.501 6.055 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.943 2.423 6.316 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.441 2.473 8.009 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.561 5.962 8.199 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.227 4.460 9.067 1.00 0.00 H new ATOM 217 N SER A 14 4.232 0.031 2.915 1.00 0.00 N ATOM 218 CA SER A 14 5.138 -1.069 3.353 1.00 0.00 C ATOM 219 C SER A 14 6.153 -1.388 2.251 1.00 0.00 C ATOM 220 O SER A 14 7.327 -1.566 2.507 1.00 0.00 O ATOM 221 CB SER A 14 4.220 -2.264 3.599 1.00 0.00 C ATOM 222 OG SER A 14 3.637 -2.669 2.367 1.00 0.00 O ATOM 0 H SER A 14 3.238 -0.198 2.917 1.00 0.00 H new ATOM 0 HA SER A 14 5.709 -0.805 4.243 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.785 -3.088 4.036 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.441 -1.998 4.313 1.00 0.00 H new ATOM 0 HG SER A 14 3.517 -1.887 1.789 1.00 0.00 H new ATOM 228 N PHE A 15 5.708 -1.462 1.027 1.00 0.00 N ATOM 229 CA PHE A 15 6.647 -1.769 -0.090 1.00 0.00 C ATOM 230 C PHE A 15 7.670 -0.642 -0.246 1.00 0.00 C ATOM 231 O PHE A 15 8.863 -0.872 -0.270 1.00 0.00 O ATOM 232 CB PHE A 15 5.764 -1.868 -1.335 1.00 0.00 C ATOM 233 CG PHE A 15 6.373 -2.848 -2.309 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.761 -3.024 -2.348 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.550 -3.580 -3.172 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.326 -3.933 -3.251 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.114 -4.488 -4.076 1.00 0.00 C ATOM 238 CZ PHE A 15 7.503 -4.665 -4.115 1.00 0.00 C ATOM 0 H PHE A 15 4.736 -1.323 0.752 1.00 0.00 H new ATOM 0 HA PHE A 15 7.210 -2.686 0.084 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.761 -2.191 -1.057 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.665 -0.888 -1.803 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.396 -2.459 -1.682 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.479 -3.444 -3.141 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.397 -4.069 -3.281 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.479 -5.052 -4.743 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.939 -5.366 -4.811 1.00 0.00 H new ATOM 248 N THR A 16 7.213 0.576 -0.354 1.00 0.00 N ATOM 249 CA THR A 16 8.161 1.717 -0.508 1.00 0.00 C ATOM 250 C THR A 16 9.040 1.848 0.740 1.00 0.00 C ATOM 251 O THR A 16 10.241 1.999 0.651 1.00 0.00 O ATOM 252 CB THR A 16 7.272 2.951 -0.670 1.00 0.00 C ATOM 253 OG1 THR A 16 6.593 2.882 -1.915 1.00 0.00 O ATOM 254 CG2 THR A 16 8.134 4.213 -0.625 1.00 0.00 C ATOM 0 H THR A 16 6.225 0.830 -0.342 1.00 0.00 H new ATOM 0 HA THR A 16 8.833 1.584 -1.356 1.00 0.00 H new ATOM 0 HB THR A 16 6.544 2.984 0.140 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.021 3.671 -2.020 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.499 5.092 -0.741 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.654 4.264 0.332 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.864 4.184 -1.434 1.00 0.00 H new ATOM 262 N GLN A 17 8.448 1.790 1.901 1.00 0.00 N ATOM 263 CA GLN A 17 9.250 1.912 3.153 1.00 0.00 C ATOM 264 C GLN A 17 10.239 0.748 3.262 1.00 0.00 C ATOM 265 O GLN A 17 11.397 0.931 3.581 1.00 0.00 O ATOM 266 CB GLN A 17 8.226 1.853 4.287 1.00 0.00 C ATOM 267 CG GLN A 17 7.567 3.224 4.452 1.00 0.00 C ATOM 268 CD GLN A 17 7.848 3.759 5.857 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.208 4.908 6.021 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.697 2.970 6.885 1.00 0.00 N ATOM 0 H GLN A 17 7.445 1.664 2.038 1.00 0.00 H new ATOM 0 HA GLN A 17 9.836 2.831 3.181 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.470 1.098 4.070 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.713 1.558 5.216 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.952 3.917 3.704 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.492 3.145 4.290 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.395 2.006 6.748 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.881 3.318 7.826 1.00 0.00 H new