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=-0.00257 X(o=-0.0026,f=-0.17) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 84:sc= 0.441 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.093 -1.406 2.515 1.00 0.00 N ATOM 77 CA PHE A 7 -5.126 -2.484 2.160 1.00 0.00 C ATOM 78 C PHE A 7 -4.120 -1.973 1.127 1.00 0.00 C ATOM 79 O PHE A 7 -2.924 -2.001 1.343 1.00 0.00 O ATOM 80 CB PHE A 7 -5.981 -3.605 1.567 1.00 0.00 C ATOM 81 CG PHE A 7 -6.850 -4.201 2.648 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.339 -5.202 3.484 1.00 0.00 C ATOM 83 CD2 PHE A 7 -8.166 -3.754 2.815 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.145 -5.755 4.487 1.00 0.00 C ATOM 85 CE2 PHE A 7 -8.972 -4.308 3.818 1.00 0.00 C ATOM 86 CZ PHE A 7 -8.461 -5.307 4.653 1.00 0.00 C ATOM 0 HA PHE A 7 -4.551 -2.823 3.022 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.602 -3.215 0.760 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.342 -4.374 1.134 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.324 -5.547 3.355 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.560 -2.982 2.171 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.752 -6.527 5.132 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.988 -3.964 3.946 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.082 -5.733 5.427 1.00 0.00 H new ATOM 96 N PHE A 8 -4.593 -1.505 0.004 1.00 0.00 N ATOM 97 CA PHE A 8 -3.662 -0.992 -1.042 1.00 0.00 C ATOM 98 C PHE A 8 -2.695 0.029 -0.434 1.00 0.00 C ATOM 99 O PHE A 8 -1.492 -0.105 -0.535 1.00 0.00 O ATOM 100 CB PHE A 8 -4.564 -0.324 -2.081 1.00 0.00 C ATOM 101 CG PHE A 8 -3.729 0.138 -3.250 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.970 1.309 -3.150 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.714 -0.607 -4.437 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.195 1.737 -4.235 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.939 -0.180 -5.522 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.181 0.993 -5.421 1.00 0.00 C ATOM 0 H PHE A 8 -5.583 -1.456 -0.235 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.054 -1.784 -1.479 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.327 -1.025 -2.420 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.085 0.523 -1.635 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.982 1.883 -2.235 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.300 -1.511 -4.515 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.608 2.640 -4.157 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.926 -0.755 -6.436 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.585 1.324 -6.259 1.00 0.00 H new ATOM 116 N ARG A 9 -3.213 1.048 0.196 1.00 0.00 N ATOM 117 CA ARG A 9 -2.323 2.075 0.809 1.00 0.00 C ATOM 118 C ARG A 9 -1.251 1.401 1.669 1.00 0.00 C ATOM 119 O ARG A 9 -0.069 1.611 1.482 1.00 0.00 O ATOM 120 CB ARG A 9 -3.246 2.932 1.676 1.00 0.00 C ATOM 121 CG ARG A 9 -4.091 3.839 0.780 1.00 0.00 C ATOM 122 CD ARG A 9 -3.709 5.300 1.028 1.00 0.00 C ATOM 123 NE ARG A 9 -4.097 6.016 -0.220 1.00 0.00 N ATOM 124 CZ ARG A 9 -4.282 7.307 -0.202 1.00 0.00 C ATOM 125 NH1 ARG A 9 -5.209 7.822 0.559 1.00 0.00 N ATOM 126 NH2 ARG A 9 -3.540 8.083 -0.943 1.00 0.00 N ATOM 0 H ARG A 9 -4.213 1.214 0.313 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.800 2.669 0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.892 2.294 2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.657 3.534 2.368 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.932 3.583 -0.268 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.150 3.689 0.988 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.233 5.704 1.894 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.642 5.401 1.226 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.218 5.496 -1.089 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.788 7.215 1.139 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.354 8.831 0.574 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.815 7.680 -1.537 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.685 9.093 -0.929 1.00 0.00 H new ATOM 140 N LEU A 10 -1.654 0.593 2.611 1.00 0.00 N ATOM 141 CA LEU A 10 -0.657 -0.094 3.481 1.00 0.00 C ATOM 142 C LEU A 10 0.345 -0.873 2.625 1.00 0.00 C ATOM 143 O LEU A 10 1.537 -0.825 2.851 1.00 0.00 O ATOM 144 CB LEU A 10 -1.479 -1.049 4.348 1.00 0.00 C ATOM 145 CG LEU A 10 -1.340 -0.652 5.819 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.657 0.836 5.978 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.318 -1.473 6.661 1.00 0.00 C ATOM 0 H LEU A 10 -2.630 0.379 2.816 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.081 0.609 4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.527 -1.017 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.137 -2.074 4.203 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.320 -0.844 6.153 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.558 1.119 7.026 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.962 1.422 5.377 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.677 1.028 5.645 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.221 -1.192 7.710 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.337 -1.280 6.327 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.094 -2.534 6.548 1.00 0.00 H new ATOM 159 N PHE A 11 -0.130 -1.589 1.644 1.00 0.00 N ATOM 160 CA PHE A 11 0.795 -2.371 0.774 1.00 0.00 C ATOM 161 C PHE A 11 1.818 -1.438 0.120 1.00 0.00 C ATOM 162 O PHE A 11 3.013 -1.617 0.256 1.00 0.00 O ATOM 163 CB PHE A 11 -0.102 -3.012 -0.285 1.00 0.00 C ATOM 164 CG PHE A 11 0.597 -4.210 -0.879 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.761 -5.373 -0.118 1.00 0.00 C ATOM 166 CD2 PHE A 11 1.082 -4.159 -2.192 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.409 -6.486 -0.668 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.730 -5.270 -2.743 1.00 0.00 C ATOM 169 CZ PHE A 11 1.894 -6.434 -1.981 1.00 0.00 C ATOM 0 H PHE A 11 -1.119 -1.667 1.406 1.00 0.00 H new ATOM 0 HA PHE A 11 1.358 -3.117 1.334 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.050 -3.315 0.161 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.334 -2.289 -1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.387 -5.412 0.895 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.956 -3.262 -2.779 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.535 -7.383 -0.080 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.104 -5.230 -3.756 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.395 -7.291 -2.406 1.00 0.00 H new ATOM 179 N ASN A 12 1.360 -0.444 -0.591 1.00 0.00 N ATOM 180 CA ASN A 12 2.307 0.498 -1.252 1.00 0.00 C ATOM 181 C ASN A 12 3.247 1.118 -0.214 1.00 0.00 C ATOM 182 O ASN A 12 4.454 1.066 -0.346 1.00 0.00 O ATOM 183 CB ASN A 12 1.421 1.574 -1.883 1.00 0.00 C ATOM 184 CG ASN A 12 1.856 1.809 -3.330 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.936 0.881 -4.111 1.00 0.00 O ATOM 186 ND2 ASN A 12 2.143 3.020 -3.724 1.00 0.00 N ATOM 0 H ASN A 12 0.371 -0.244 -0.743 1.00 0.00 H new ATOM 0 HA ASN A 12 2.934 0.001 -1.992 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.376 1.264 -1.852 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.496 2.501 -1.315 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.434 3.187 -4.687 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.076 3.799 -3.069 1.00 0.00 H new ATOM 193 N ARG A 13 2.704 1.703 0.818 1.00 0.00 N ATOM 194 CA ARG A 13 3.568 2.325 1.863 1.00 0.00 C ATOM 195 C ARG A 13 4.540 1.286 2.429 1.00 0.00 C ATOM 196 O ARG A 13 5.722 1.533 2.558 1.00 0.00 O ATOM 197 CB ARG A 13 2.599 2.800 2.946 1.00 0.00 C ATOM 198 CG ARG A 13 3.391 3.388 4.116 1.00 0.00 C ATOM 199 CD ARG A 13 2.423 3.996 5.133 1.00 0.00 C ATOM 200 NE ARG A 13 2.177 2.912 6.125 1.00 0.00 N ATOM 201 CZ ARG A 13 1.874 3.212 7.358 1.00 0.00 C ATOM 202 NH1 ARG A 13 1.298 4.351 7.630 1.00 0.00 N ATOM 203 NH2 ARG A 13 2.147 2.373 8.320 1.00 0.00 N ATOM 0 H ARG A 13 1.700 1.778 0.984 1.00 0.00 H new ATOM 0 HA ARG A 13 4.171 3.143 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.921 3.550 2.539 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.985 1.968 3.290 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.992 2.611 4.589 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.082 4.150 3.755 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.853 4.877 5.609 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.496 4.312 4.655 1.00 0.00 H new ATOM 0 HE ARG A 13 2.245 1.935 5.840 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.085 5.007 6.879 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.061 4.585 8.594 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.597 1.483 8.108 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.910 2.608 9.284 1.00 0.00 H new ATOM 217 N SER A 14 4.051 0.124 2.767 1.00 0.00 N ATOM 218 CA SER A 14 4.948 -0.929 3.323 1.00 0.00 C ATOM 219 C SER A 14 6.087 -1.223 2.343 1.00 0.00 C ATOM 220 O SER A 14 7.249 -1.180 2.695 1.00 0.00 O ATOM 221 CB SER A 14 4.057 -2.158 3.494 1.00 0.00 C ATOM 222 OG SER A 14 4.853 -3.261 3.910 1.00 0.00 O ATOM 0 H SER A 14 3.070 -0.142 2.682 1.00 0.00 H new ATOM 0 HA SER A 14 5.408 -0.626 4.263 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.279 -1.958 4.231 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.555 -2.391 2.555 1.00 0.00 H new ATOM 0 HG SER A 14 4.284 -4.051 4.022 1.00 0.00 H new ATOM 228 N PHE A 15 5.762 -1.522 1.114 1.00 0.00 N ATOM 229 CA PHE A 15 6.827 -1.817 0.113 1.00 0.00 C ATOM 230 C PHE A 15 7.794 -0.635 0.007 1.00 0.00 C ATOM 231 O PHE A 15 8.995 -0.795 0.084 1.00 0.00 O ATOM 232 CB PHE A 15 6.082 -2.022 -1.207 1.00 0.00 C ATOM 233 CG PHE A 15 7.081 -2.191 -2.327 1.00 0.00 C ATOM 234 CD1 PHE A 15 8.211 -2.997 -2.142 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.876 -1.543 -3.551 1.00 0.00 C ATOM 236 CE1 PHE A 15 9.136 -3.154 -3.181 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.800 -1.701 -4.590 1.00 0.00 C ATOM 238 CZ PHE A 15 8.931 -2.506 -4.405 1.00 0.00 C ATOM 0 H PHE A 15 4.807 -1.575 0.760 1.00 0.00 H new ATOM 0 HA PHE A 15 7.421 -2.689 0.385 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.440 -2.901 -1.142 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.435 -1.168 -1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.369 -3.497 -1.198 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.005 -0.921 -3.693 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.008 -3.775 -3.038 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.641 -1.202 -5.535 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.645 -2.627 -5.206 1.00 0.00 H new ATOM 248 N THR A 16 7.277 0.551 -0.168 1.00 0.00 N ATOM 249 CA THR A 16 8.168 1.743 -0.277 1.00 0.00 C ATOM 250 C THR A 16 9.049 1.859 0.969 1.00 0.00 C ATOM 251 O THR A 16 10.236 2.100 0.881 1.00 0.00 O ATOM 252 CB THR A 16 7.219 2.938 -0.377 1.00 0.00 C ATOM 253 OG1 THR A 16 6.466 2.842 -1.579 1.00 0.00 O ATOM 254 CG2 THR A 16 8.028 4.236 -0.382 1.00 0.00 C ATOM 0 H THR A 16 6.279 0.746 -0.240 1.00 0.00 H new ATOM 0 HA THR A 16 8.838 1.682 -1.135 1.00 0.00 H new ATOM 0 HB THR A 16 6.543 2.938 0.478 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.687 2.265 -1.432 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.350 5.087 -0.453 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.606 4.308 0.540 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.705 4.239 -1.236 1.00 0.00 H new ATOM 262 N GLN A 17 8.476 1.690 2.129 1.00 0.00 N ATOM 263 CA GLN A 17 9.281 1.791 3.380 1.00 0.00 C ATOM 264 C GLN A 17 10.375 0.719 3.393 1.00 0.00 C ATOM 265 O GLN A 17 11.535 1.004 3.616 1.00 0.00 O ATOM 266 CB GLN A 17 8.283 1.553 4.514 1.00 0.00 C ATOM 267 CG GLN A 17 8.567 2.528 5.658 1.00 0.00 C ATOM 268 CD GLN A 17 8.040 1.943 6.970 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.802 1.675 7.878 1.00 0.00 O ATOM 270 NE2 GLN A 17 6.760 1.733 7.109 1.00 0.00 N ATOM 0 H GLN A 17 7.486 1.486 2.265 1.00 0.00 H new ATOM 0 HA GLN A 17 9.781 2.755 3.473 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.264 1.689 4.151 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.360 0.526 4.870 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.638 2.713 5.735 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.091 3.488 5.458 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.121 1.958 6.347 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.399 1.344 7.980 1.00 0.00 H new