USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 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+ -155:sc= -0.244 (180deg=-1.61!) 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+ 151:sc= -0.111 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 6.365 -0.038 -1.248 1.00 0.00 N ATOM 42 CA GLY A 3 5.120 -0.413 -1.975 1.00 0.00 C ATOM 43 C GLY A 3 4.294 0.842 -2.258 1.00 0.00 C ATOM 44 O GLY A 3 3.452 1.234 -1.475 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.370 -0.915 -2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.538 -1.117 -1.381 1.00 0.00 H new ATOM 48 N LYS A 4 4.528 1.476 -3.374 1.00 0.00 N ATOM 49 CA LYS A 4 3.755 2.707 -3.708 1.00 0.00 C ATOM 50 C LYS A 4 2.264 2.379 -3.820 1.00 0.00 C ATOM 51 O LYS A 4 1.417 3.237 -3.668 1.00 0.00 O ATOM 52 CB LYS A 4 4.306 3.166 -5.059 1.00 0.00 C ATOM 53 CG LYS A 4 3.494 4.361 -5.561 1.00 0.00 C ATOM 54 CD LYS A 4 3.364 5.396 -4.442 1.00 0.00 C ATOM 55 CE LYS A 4 2.492 6.559 -4.919 1.00 0.00 C ATOM 56 NZ LYS A 4 3.079 6.970 -6.225 1.00 0.00 N ATOM 0 H LYS A 4 5.220 1.196 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 4 3.855 3.478 -2.944 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.356 3.442 -4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.257 2.350 -5.780 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.981 4.807 -6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.506 4.033 -5.884 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.923 4.937 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.350 5.761 -4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.452 6.252 -5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.505 7.382 -4.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.847 7.966 -6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.112 6.855 -6.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.688 6.376 -6.984 1.00 0.00 H new ATOM 70 N ILE A 5 1.936 1.144 -4.085 1.00 0.00 N ATOM 71 CA ILE A 5 0.500 0.764 -4.207 1.00 0.00 C ATOM 72 C ILE A 5 0.230 -0.537 -3.445 1.00 0.00 C ATOM 73 O ILE A 5 -0.621 -1.321 -3.818 1.00 0.00 O ATOM 74 CB ILE A 5 0.267 0.567 -5.705 1.00 0.00 C ATOM 75 CG1 ILE A 5 1.196 -0.533 -6.224 1.00 0.00 C ATOM 76 CG2 ILE A 5 0.565 1.874 -6.443 1.00 0.00 C ATOM 77 CD1 ILE A 5 0.665 -1.063 -7.558 1.00 0.00 C ATOM 0 H ILE A 5 2.600 0.382 -4.222 1.00 0.00 H new ATOM 0 HA ILE A 5 -0.164 1.520 -3.788 1.00 0.00 H new ATOM 0 HB ILE A 5 -0.770 0.280 -5.877 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.205 -0.141 -6.352 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.259 -1.343 -5.498 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.399 1.735 -7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.094 2.659 -6.073 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.603 2.160 -6.271 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.327 -1.846 -7.928 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.336 -1.471 -7.415 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.625 -0.250 -8.283 1.00 0.00 H new ATOM 89 N TRP A 6 0.946 -0.772 -2.380 1.00 0.00 N ATOM 90 CA TRP A 6 0.728 -2.022 -1.596 1.00 0.00 C ATOM 91 C TRP A 6 0.517 -1.686 -0.119 1.00 0.00 C ATOM 92 O TRP A 6 -0.319 -2.262 0.548 1.00 0.00 O ATOM 93 CB TRP A 6 2.007 -2.838 -1.785 1.00 0.00 C ATOM 94 CG TRP A 6 1.735 -3.986 -2.704 1.00 0.00 C ATOM 95 CD1 TRP A 6 2.571 -4.417 -3.676 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.566 -4.854 -2.754 1.00 0.00 C ATOM 97 NE1 TRP A 6 1.990 -5.494 -4.320 1.00 0.00 N ATOM 98 CE2 TRP A 6 0.753 -5.802 -3.788 1.00 0.00 C ATOM 99 CE3 TRP A 6 -0.626 -4.911 -2.011 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -0.208 -6.771 -4.075 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -1.597 -5.886 -2.296 1.00 0.00 C ATOM 102 CH2 TRP A 6 -1.387 -6.814 -3.326 1.00 0.00 C ATOM 0 H TRP A 6 1.672 -0.154 -2.018 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.155 -2.570 -1.927 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.796 -2.208 -2.196 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.362 -3.205 -0.822 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.535 -3.990 -3.911 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.422 -5.999 -5.093 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.797 -4.201 -1.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.042 -7.483 -4.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.509 -5.921 -1.719 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.136 -7.562 -3.540 1.00 0.00 H new ATOM 113 N LYS A 7 1.267 -0.753 0.394 1.00 0.00 N ATOM 114 CA LYS A 7 1.110 -0.372 1.827 1.00 0.00 C ATOM 115 C LYS A 7 -0.146 0.485 2.008 1.00 0.00 C ATOM 116 O LYS A 7 -0.795 0.427 3.034 1.00 0.00 O ATOM 117 CB LYS A 7 2.363 0.436 2.163 1.00 0.00 C ATOM 118 CG LYS A 7 2.895 0.009 3.533 1.00 0.00 C ATOM 119 CD LYS A 7 3.183 -1.494 3.523 1.00 0.00 C ATOM 120 CE LYS A 7 2.475 -2.159 4.705 1.00 0.00 C ATOM 121 NZ LYS A 7 3.516 -3.008 5.348 1.00 0.00 N ATOM 0 H LYS A 7 1.983 -0.236 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 7 1.001 -1.240 2.477 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.125 0.279 1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.131 1.501 2.167 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.803 0.563 3.771 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.166 0.245 4.308 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.841 -1.934 2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.257 -1.669 3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.086 -1.416 5.401 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.627 -2.758 4.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.106 -3.498 6.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.863 -3.710 4.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.307 -2.410 5.661 1.00 0.00 H new ATOM 135 N PRO A 8 -0.447 1.255 0.997 1.00 0.00 N ATOM 136 CA PRO A 8 -1.652 2.121 1.086 1.00 0.00 C ATOM 137 C PRO A 8 -2.842 1.452 0.392 1.00 0.00 C ATOM 138 O PRO A 8 -3.985 1.742 0.683 1.00 0.00 O ATOM 139 CB PRO A 8 -1.249 3.395 0.353 1.00 0.00 C ATOM 140 CG PRO A 8 -0.171 2.974 -0.588 1.00 0.00 C ATOM 141 CD PRO A 8 0.528 1.798 0.039 1.00 0.00 C ATOM 0 HA PRO A 8 -1.960 2.311 2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.095 3.826 -0.183 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.892 4.154 1.049 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.590 2.702 -1.557 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.529 3.791 -0.762 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.804 1.055 -0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.447 2.103 0.539 1.00 0.00 H new ATOM 149 N ILE A 9 -2.582 0.562 -0.525 1.00 0.00 N ATOM 150 CA ILE A 9 -3.699 -0.123 -1.238 1.00 0.00 C ATOM 151 C ILE A 9 -4.804 -0.506 -0.248 1.00 0.00 C ATOM 152 O ILE A 9 -5.977 -0.319 -0.505 1.00 0.00 O ATOM 153 CB ILE A 9 -3.061 -1.370 -1.862 1.00 0.00 C ATOM 154 CG1 ILE A 9 -3.903 -1.828 -3.055 1.00 0.00 C ATOM 155 CG2 ILE A 9 -2.980 -2.501 -0.832 1.00 0.00 C ATOM 156 CD1 ILE A 9 -3.415 -3.197 -3.530 1.00 0.00 C ATOM 0 H ILE A 9 -1.645 0.279 -0.812 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.165 0.512 -1.992 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.052 -1.122 -2.193 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.954 -1.883 -2.772 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.829 -1.103 -3.865 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.525 -3.379 -1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.374 -2.179 0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.983 -2.751 -0.487 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.015 -3.523 -4.380 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.369 -3.127 -3.830 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.512 -3.919 -2.719 1.00 0.00 H new ATOM 168 N LYS A 10 -4.435 -1.042 0.882 1.00 0.00 N ATOM 169 CA LYS A 10 -5.459 -1.441 1.891 1.00 0.00 C ATOM 170 C LYS A 10 -5.658 -0.325 2.919 1.00 0.00 C ATOM 171 O LYS A 10 -6.747 -0.109 3.413 1.00 0.00 O ATOM 172 CB LYS A 10 -4.890 -2.691 2.561 1.00 0.00 C ATOM 173 CG LYS A 10 -5.993 -3.390 3.358 1.00 0.00 C ATOM 174 CD LYS A 10 -5.860 -3.030 4.838 1.00 0.00 C ATOM 175 CE LYS A 10 -5.337 -4.241 5.614 1.00 0.00 C ATOM 176 NZ LYS A 10 -6.142 -4.273 6.866 1.00 0.00 N ATOM 0 H LYS A 10 -3.468 -1.222 1.152 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.432 -1.628 1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.486 -3.368 1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.066 -2.420 3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.972 -3.088 2.986 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.922 -4.470 3.228 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.180 -2.187 4.958 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.826 -2.720 5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.461 -5.160 5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.273 -4.142 5.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.841 -5.078 7.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.999 -3.388 7.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.149 -4.375 6.629 1.00 0.00 H new ATOM 190 N LYS A 11 -4.615 0.385 3.245 1.00 0.00 N ATOM 191 CA LYS A 11 -4.743 1.487 4.242 1.00 0.00 C ATOM 192 C LYS A 11 -5.538 2.651 3.644 1.00 0.00 C ATOM 193 O LYS A 11 -6.348 3.269 4.307 1.00 0.00 O ATOM 194 CB LYS A 11 -3.308 1.916 4.547 1.00 0.00 C ATOM 195 CG LYS A 11 -2.868 1.312 5.883 1.00 0.00 C ATOM 196 CD LYS A 11 -1.908 0.148 5.627 1.00 0.00 C ATOM 197 CE LYS A 11 -1.519 -0.496 6.959 1.00 0.00 C ATOM 198 NZ LYS A 11 -2.772 -1.126 7.462 1.00 0.00 N ATOM 0 H LYS A 11 -3.678 0.251 2.865 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.272 1.171 5.141 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.641 1.587 3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.243 3.003 4.588 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.380 2.071 6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.738 0.964 6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.380 -0.590 4.978 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.017 0.504 5.110 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.731 -1.237 6.824 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.141 0.247 7.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.534 -1.952 8.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.302 -0.437 8.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.356 -1.429 6.656 1.00 0.00 H new ATOM 212 N LEU A 12 -5.314 2.955 2.395 1.00 0.00 N ATOM 213 CA LEU A 12 -6.058 4.077 1.754 1.00 0.00 C ATOM 214 C LEU A 12 -7.188 3.528 0.880 1.00 0.00 C ATOM 215 O LEU A 12 -7.855 4.262 0.177 1.00 0.00 O ATOM 216 CB LEU A 12 -5.020 4.802 0.897 1.00 0.00 C ATOM 217 CG LEU A 12 -4.292 5.844 1.747 1.00 0.00 C ATOM 218 CD1 LEU A 12 -3.130 6.435 0.947 1.00 0.00 C ATOM 219 CD2 LEU A 12 -5.266 6.961 2.129 1.00 0.00 C ATOM 0 H LEU A 12 -4.648 2.475 1.790 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.517 4.742 2.486 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.306 4.086 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.506 5.285 0.049 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.908 5.370 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.611 7.178 1.553 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.435 5.641 0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.514 6.908 0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.748 7.704 2.735 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.650 7.434 1.225 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.095 6.542 2.699 1.00 0.00 H new ATOM 231 N PHE A 13 -7.408 2.242 0.918 1.00 0.00 N ATOM 232 CA PHE A 13 -8.494 1.646 0.089 1.00 0.00 C ATOM 233 C PHE A 13 -8.948 0.313 0.692 1.00 0.00 C ATOM 234 O PHE A 13 -8.291 -0.697 0.536 1.00 0.00 O ATOM 235 CB PHE A 13 -7.866 1.425 -1.287 1.00 0.00 C ATOM 236 CG PHE A 13 -8.753 2.030 -2.349 1.00 0.00 C ATOM 237 CD1 PHE A 13 -10.142 1.877 -2.273 1.00 0.00 C ATOM 238 CD2 PHE A 13 -8.184 2.744 -3.411 1.00 0.00 C ATOM 239 CE1 PHE A 13 -10.963 2.438 -3.259 1.00 0.00 C ATOM 240 CE2 PHE A 13 -9.006 3.305 -4.397 1.00 0.00 C ATOM 241 CZ PHE A 13 -10.395 3.152 -4.320 1.00 0.00 C ATOM 0 H PHE A 13 -6.883 1.578 1.487 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.374 2.288 0.037 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.876 1.879 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.735 0.359 -1.472 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.581 1.326 -1.454 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.112 2.862 -3.470 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -12.035 2.320 -3.201 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.568 3.855 -5.216 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.029 3.585 -5.080 1.00 0.00 H new