USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 114 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 7.295 -1.403 -0.400 1.00 0.00 N ATOM 42 CA GLY A 3 6.018 -2.110 -0.705 1.00 0.00 C ATOM 43 C GLY A 3 5.149 -1.234 -1.607 1.00 0.00 C ATOM 44 O GLY A 3 4.301 -0.497 -1.144 1.00 0.00 O ATOM 0 HA2 GLY A 3 6.225 -3.061 -1.195 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.487 -2.337 0.219 1.00 0.00 H new ATOM 48 N LYS A 4 5.351 -1.310 -2.893 1.00 0.00 N ATOM 49 CA LYS A 4 4.534 -0.483 -3.826 1.00 0.00 C ATOM 50 C LYS A 4 3.220 -1.198 -4.148 1.00 0.00 C ATOM 51 O LYS A 4 2.508 -0.831 -5.061 1.00 0.00 O ATOM 52 CB LYS A 4 5.391 -0.340 -5.085 1.00 0.00 C ATOM 53 CG LYS A 4 6.706 0.357 -4.730 1.00 0.00 C ATOM 54 CD LYS A 4 7.853 -0.653 -4.793 1.00 0.00 C ATOM 55 CE LYS A 4 8.678 -0.572 -3.507 1.00 0.00 C ATOM 56 NZ LYS A 4 9.817 0.330 -3.837 1.00 0.00 N ATOM 0 H LYS A 4 6.046 -1.909 -3.339 1.00 0.00 H new ATOM 0 HA LYS A 4 4.273 0.486 -3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.592 -1.321 -5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.854 0.235 -5.840 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.893 1.179 -5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.643 0.789 -3.731 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.457 -1.661 -4.921 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.485 -0.447 -5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.086 -0.175 -2.682 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.030 -1.557 -3.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.429 0.435 -3.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.366 -0.077 -4.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.451 1.262 -4.118 1.00 0.00 H new ATOM 70 N ILE A 5 2.895 -2.219 -3.402 1.00 0.00 N ATOM 71 CA ILE A 5 1.628 -2.960 -3.661 1.00 0.00 C ATOM 72 C ILE A 5 0.745 -2.946 -2.410 1.00 0.00 C ATOM 73 O ILE A 5 -0.454 -3.130 -2.482 1.00 0.00 O ATOM 74 CB ILE A 5 2.069 -4.385 -4.004 1.00 0.00 C ATOM 75 CG1 ILE A 5 0.915 -5.129 -4.688 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.477 -5.124 -2.727 1.00 0.00 C ATOM 77 CD1 ILE A 5 -0.135 -5.541 -3.652 1.00 0.00 C ATOM 0 H ILE A 5 3.453 -2.572 -2.624 1.00 0.00 H new ATOM 0 HA ILE A 5 1.040 -2.515 -4.464 1.00 0.00 H new ATOM 0 HB ILE A 5 2.923 -4.344 -4.680 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.459 -4.491 -5.445 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.295 -6.012 -5.202 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.790 -6.138 -2.977 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.303 -4.597 -2.250 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.629 -5.165 -2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.949 -6.068 -4.149 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.323 -6.196 -2.911 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.527 -4.652 -3.158 1.00 0.00 H new ATOM 89 N TRP A 6 1.328 -2.729 -1.263 1.00 0.00 N ATOM 90 CA TRP A 6 0.521 -2.703 -0.009 1.00 0.00 C ATOM 91 C TRP A 6 0.320 -1.259 0.460 1.00 0.00 C ATOM 92 O TRP A 6 -0.420 -0.995 1.387 1.00 0.00 O ATOM 93 CB TRP A 6 1.347 -3.488 1.010 1.00 0.00 C ATOM 94 CG TRP A 6 0.437 -4.083 2.036 1.00 0.00 C ATOM 95 CD1 TRP A 6 0.482 -3.818 3.362 1.00 0.00 C ATOM 96 CD2 TRP A 6 -0.651 -5.034 1.846 1.00 0.00 C ATOM 97 NE1 TRP A 6 -0.507 -4.546 3.998 1.00 0.00 N ATOM 98 CE2 TRP A 6 -1.233 -5.311 3.106 1.00 0.00 C ATOM 99 CE3 TRP A 6 -1.183 -5.677 0.714 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -2.305 -6.194 3.238 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -2.263 -6.566 0.843 1.00 0.00 C ATOM 102 CH2 TRP A 6 -2.822 -6.824 2.103 1.00 0.00 C ATOM 0 H TRP A 6 2.328 -2.569 -1.139 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.471 -3.133 -0.147 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.911 -4.275 0.509 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.073 -2.831 1.489 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.177 -3.147 3.845 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.679 -4.521 5.003 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.759 -5.486 -0.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.732 -6.389 4.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.665 -7.053 -0.033 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.652 -7.509 2.196 1.00 0.00 H new ATOM 113 N LYS A 7 0.973 -0.324 -0.173 1.00 0.00 N ATOM 114 CA LYS A 7 0.818 1.102 0.237 1.00 0.00 C ATOM 115 C LYS A 7 -0.587 1.603 -0.109 1.00 0.00 C ATOM 116 O LYS A 7 -1.207 2.301 0.668 1.00 0.00 O ATOM 117 CB LYS A 7 1.874 1.862 -0.566 1.00 0.00 C ATOM 118 CG LYS A 7 3.151 1.997 0.266 1.00 0.00 C ATOM 119 CD LYS A 7 3.133 3.329 1.018 1.00 0.00 C ATOM 120 CE LYS A 7 3.631 3.115 2.449 1.00 0.00 C ATOM 121 NZ LYS A 7 2.597 3.748 3.314 1.00 0.00 N ATOM 0 H LYS A 7 1.607 -0.484 -0.956 1.00 0.00 H new ATOM 0 HA LYS A 7 0.947 1.240 1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.088 1.335 -1.496 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.499 2.849 -0.838 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.227 1.170 0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.026 1.945 -0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.764 4.056 0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.123 3.738 1.031 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.739 2.054 2.675 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.608 3.575 2.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.868 3.642 4.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.521 4.759 3.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.679 3.285 3.153 1.00 0.00 H new ATOM 135 N PRO A 8 -1.041 1.225 -1.273 1.00 0.00 N ATOM 136 CA PRO A 8 -2.398 1.662 -1.696 1.00 0.00 C ATOM 137 C PRO A 8 -3.433 0.583 -1.362 1.00 0.00 C ATOM 138 O PRO A 8 -4.560 0.876 -1.015 1.00 0.00 O ATOM 139 CB PRO A 8 -2.275 1.843 -3.205 1.00 0.00 C ATOM 140 CG PRO A 8 -1.147 0.954 -3.606 1.00 0.00 C ATOM 141 CD PRO A 8 -0.204 0.889 -2.434 1.00 0.00 C ATOM 0 HA PRO A 8 -2.726 2.571 -1.192 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.198 1.564 -3.713 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.070 2.882 -3.463 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.512 -0.040 -3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.641 1.346 -4.488 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.236 -0.103 -2.333 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.620 1.594 -2.547 1.00 0.00 H new ATOM 149 N ILE A 9 -3.058 -0.663 -1.465 1.00 0.00 N ATOM 150 CA ILE A 9 -4.020 -1.759 -1.154 1.00 0.00 C ATOM 151 C ILE A 9 -4.516 -1.634 0.290 1.00 0.00 C ATOM 152 O ILE A 9 -5.698 -1.713 0.560 1.00 0.00 O ATOM 153 CB ILE A 9 -3.221 -3.050 -1.341 1.00 0.00 C ATOM 154 CG1 ILE A 9 -3.088 -3.352 -2.835 1.00 0.00 C ATOM 155 CG2 ILE A 9 -3.945 -4.209 -0.652 1.00 0.00 C ATOM 156 CD1 ILE A 9 -4.460 -3.713 -3.408 1.00 0.00 C ATOM 0 H ILE A 9 -2.128 -0.969 -1.751 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.902 -1.730 -1.794 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.231 -2.929 -0.901 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.681 -2.486 -3.357 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.390 -4.175 -2.990 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.373 -5.127 -0.787 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.043 -3.996 0.412 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.936 -4.331 -1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.365 -3.928 -4.472 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.849 -4.592 -2.894 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.145 -2.877 -3.267 1.00 0.00 H new ATOM 168 N LYS A 10 -3.622 -1.439 1.221 1.00 0.00 N ATOM 169 CA LYS A 10 -4.044 -1.310 2.646 1.00 0.00 C ATOM 170 C LYS A 10 -4.795 0.006 2.858 1.00 0.00 C ATOM 171 O LYS A 10 -5.667 0.107 3.699 1.00 0.00 O ATOM 172 CB LYS A 10 -2.743 -1.321 3.448 1.00 0.00 C ATOM 173 CG LYS A 10 -3.057 -1.134 4.933 1.00 0.00 C ATOM 174 CD LYS A 10 -3.151 0.359 5.252 1.00 0.00 C ATOM 175 CE LYS A 10 -2.883 0.582 6.742 1.00 0.00 C ATOM 176 NZ LYS A 10 -2.561 2.031 6.863 1.00 0.00 N ATOM 0 H LYS A 10 -2.618 -1.363 1.057 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.717 -2.112 2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.216 -2.262 3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.083 -0.525 3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.995 -1.629 5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.280 -1.598 5.541 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.429 0.915 4.655 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.139 0.736 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.754 0.320 7.343 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.056 -0.037 7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.365 2.261 7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.724 2.250 6.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.369 2.595 6.530 1.00 0.00 H new ATOM 190 N LYS A 11 -4.464 1.015 2.102 1.00 0.00 N ATOM 191 CA LYS A 11 -5.158 2.326 2.260 1.00 0.00 C ATOM 192 C LYS A 11 -6.661 2.162 2.018 1.00 0.00 C ATOM 193 O LYS A 11 -7.477 2.644 2.779 1.00 0.00 O ATOM 194 CB LYS A 11 -4.539 3.232 1.195 1.00 0.00 C ATOM 195 CG LYS A 11 -3.735 4.342 1.875 1.00 0.00 C ATOM 196 CD LYS A 11 -4.028 5.679 1.190 1.00 0.00 C ATOM 197 CE LYS A 11 -5.012 6.484 2.041 1.00 0.00 C ATOM 198 NZ LYS A 11 -4.542 7.894 1.942 1.00 0.00 N ATOM 0 H LYS A 11 -3.743 0.990 1.381 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.041 2.737 3.263 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.892 2.650 0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.321 3.665 0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.995 4.398 2.932 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.669 4.119 1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.104 6.241 1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.445 5.508 0.198 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.032 6.381 1.670 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.013 6.140 3.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.168 8.509 2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.571 7.963 2.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.558 8.196 0.947 1.00 0.00 H new ATOM 212 N LEU A 12 -7.033 1.487 0.965 1.00 0.00 N ATOM 213 CA LEU A 12 -8.483 1.295 0.677 1.00 0.00 C ATOM 214 C LEU A 12 -8.672 0.229 -0.406 1.00 0.00 C ATOM 215 O LEU A 12 -9.148 0.508 -1.487 1.00 0.00 O ATOM 216 CB LEU A 12 -8.972 2.656 0.181 1.00 0.00 C ATOM 217 CG LEU A 12 -8.158 3.075 -1.044 1.00 0.00 C ATOM 218 CD1 LEU A 12 -9.091 3.236 -2.246 1.00 0.00 C ATOM 219 CD2 LEU A 12 -7.459 4.406 -0.761 1.00 0.00 C ATOM 0 H LEU A 12 -6.396 1.060 0.292 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.036 0.958 1.553 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.031 2.603 -0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.870 3.401 0.970 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.412 2.311 -1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.511 3.535 -3.119 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.590 2.288 -2.449 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.837 4.000 -2.028 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.879 4.705 -1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.205 5.170 -0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.794 4.293 0.095 1.00 0.00 H new ATOM 231 N PHE A 13 -8.296 -0.988 -0.122 1.00 0.00 N ATOM 232 CA PHE A 13 -8.448 -2.077 -1.135 1.00 0.00 C ATOM 233 C PHE A 13 -9.889 -2.142 -1.654 1.00 0.00 C ATOM 234 O PHE A 13 -10.679 -2.947 -1.203 1.00 0.00 O ATOM 235 CB PHE A 13 -8.080 -3.379 -0.409 1.00 0.00 C ATOM 236 CG PHE A 13 -8.590 -3.373 1.020 1.00 0.00 C ATOM 237 CD1 PHE A 13 -9.727 -2.630 1.373 1.00 0.00 C ATOM 238 CD2 PHE A 13 -7.919 -4.122 1.995 1.00 0.00 C ATOM 239 CE1 PHE A 13 -10.187 -2.637 2.695 1.00 0.00 C ATOM 240 CE2 PHE A 13 -8.380 -4.128 3.317 1.00 0.00 C ATOM 241 CZ PHE A 13 -9.513 -3.386 3.667 1.00 0.00 C ATOM 0 H PHE A 13 -7.890 -1.278 0.768 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.809 -1.904 -2.001 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.502 -4.229 -0.945 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.997 -3.506 -0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.248 -2.052 0.624 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.044 -4.696 1.727 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.062 -2.065 2.965 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.861 -4.706 4.067 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.868 -3.391 4.687 1.00 0.00 H new