USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.287 0.918 0.109 1.00 0.00 N ATOM 23 CA LEU A 2 7.325 1.991 -0.273 1.00 0.00 C ATOM 24 C LEU A 2 6.101 1.377 -0.954 1.00 0.00 C ATOM 25 O LEU A 2 4.978 1.580 -0.536 1.00 0.00 O ATOM 26 CB LEU A 2 8.093 2.884 -1.247 1.00 0.00 C ATOM 27 CG LEU A 2 9.398 3.343 -0.598 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.559 2.497 -1.125 1.00 0.00 C ATOM 29 CD2 LEU A 2 9.646 4.815 -0.938 1.00 0.00 C ATOM 0 HA LEU A 2 6.963 2.551 0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.304 2.339 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.487 3.748 -1.520 1.00 0.00 H new ATOM 0 HG LEU A 2 9.325 3.225 0.483 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.489 2.826 -0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.384 1.449 -0.884 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.632 2.613 -2.206 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.577 5.143 -0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.717 4.932 -2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.821 5.419 -0.562 1.00 0.00 H new ATOM 41 N GLY A 3 6.309 0.624 -1.999 1.00 0.00 N ATOM 42 CA GLY A 3 5.158 -0.006 -2.703 1.00 0.00 C ATOM 43 C GLY A 3 4.336 -0.818 -1.702 1.00 0.00 C ATOM 44 O GLY A 3 3.130 -0.924 -1.815 1.00 0.00 O ATOM 0 H GLY A 3 7.226 0.418 -2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.536 0.761 -3.165 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.517 -0.651 -3.505 1.00 0.00 H new ATOM 48 N LYS A 4 4.978 -1.388 -0.719 1.00 0.00 N ATOM 49 CA LYS A 4 4.231 -2.189 0.292 1.00 0.00 C ATOM 50 C LYS A 4 3.228 -1.300 1.027 1.00 0.00 C ATOM 51 O LYS A 4 2.162 -1.736 1.413 1.00 0.00 O ATOM 52 CB LYS A 4 5.300 -2.706 1.257 1.00 0.00 C ATOM 53 CG LYS A 4 6.268 -3.621 0.505 1.00 0.00 C ATOM 54 CD LYS A 4 5.491 -4.781 -0.121 1.00 0.00 C ATOM 55 CE LYS A 4 6.442 -5.951 -0.382 1.00 0.00 C ATOM 56 NZ LYS A 4 6.369 -6.186 -1.851 1.00 0.00 N ATOM 0 H LYS A 4 5.986 -1.334 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 4 3.664 -3.003 -0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.842 -1.869 1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.832 -3.250 2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.789 -3.059 -0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.027 -4.004 1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.686 -5.094 0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.027 -4.460 -1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.459 -5.710 -0.071 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.139 -6.838 0.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.996 -6.975 -2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.391 -6.419 -2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.669 -5.327 -2.355 1.00 0.00 H new ATOM 70 N ILE A 5 3.560 -0.054 1.219 1.00 0.00 N ATOM 71 CA ILE A 5 2.626 0.868 1.924 1.00 0.00 C ATOM 72 C ILE A 5 1.449 1.214 1.013 1.00 0.00 C ATOM 73 O ILE A 5 0.299 1.088 1.388 1.00 0.00 O ATOM 74 CB ILE A 5 3.454 2.116 2.228 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.557 1.764 3.229 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.551 3.196 2.827 1.00 0.00 C ATOM 77 CD1 ILE A 5 5.704 2.769 3.100 1.00 0.00 C ATOM 0 H ILE A 5 4.439 0.366 0.918 1.00 0.00 H new ATOM 0 HA ILE A 5 2.211 0.426 2.830 1.00 0.00 H new ATOM 0 HB ILE A 5 3.902 2.487 1.306 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.160 1.778 4.244 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.922 0.754 3.044 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.142 4.086 3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.764 3.448 2.116 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.103 2.825 3.749 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.489 2.518 3.813 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.107 2.733 2.088 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.333 3.773 3.307 1.00 0.00 H new ATOM 89 N TRP A 6 1.729 1.646 -0.182 1.00 0.00 N ATOM 90 CA TRP A 6 0.637 2.000 -1.130 1.00 0.00 C ATOM 91 C TRP A 6 -0.231 0.773 -1.414 1.00 0.00 C ATOM 92 O TRP A 6 -1.439 0.861 -1.517 1.00 0.00 O ATOM 93 CB TRP A 6 1.366 2.451 -2.393 1.00 0.00 C ATOM 94 CG TRP A 6 2.439 3.417 -2.019 1.00 0.00 C ATOM 95 CD1 TRP A 6 2.376 4.281 -0.983 1.00 0.00 C ATOM 96 CD2 TRP A 6 3.739 3.618 -2.641 1.00 0.00 C ATOM 97 NE1 TRP A 6 3.552 5.002 -0.931 1.00 0.00 N ATOM 98 CE2 TRP A 6 4.424 4.633 -1.935 1.00 0.00 C ATOM 99 CE3 TRP A 6 4.380 3.026 -3.741 1.00 0.00 C ATOM 100 CZ2 TRP A 6 5.704 5.045 -2.307 1.00 0.00 C ATOM 101 CZ3 TRP A 6 5.668 3.437 -4.120 1.00 0.00 C ATOM 102 CH2 TRP A 6 6.328 4.446 -3.405 1.00 0.00 C ATOM 0 H TRP A 6 2.674 1.770 -0.546 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.029 2.770 -0.741 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.797 1.591 -2.906 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.665 2.917 -3.085 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.542 4.390 -0.306 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.752 5.720 -0.235 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.879 2.249 -4.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.209 5.821 -1.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.153 2.973 -4.967 1.00 0.00 H new ATOM 0 HH2 TRP A 6 7.318 4.760 -3.702 1.00 0.00 H new ATOM 113 N LYS A 7 0.379 -0.371 -1.538 1.00 0.00 N ATOM 114 CA LYS A 7 -0.403 -1.609 -1.812 1.00 0.00 C ATOM 115 C LYS A 7 -1.240 -1.984 -0.587 1.00 0.00 C ATOM 116 O LYS A 7 -2.270 -2.618 -0.695 1.00 0.00 O ATOM 117 CB LYS A 7 0.645 -2.686 -2.097 1.00 0.00 C ATOM 118 CG LYS A 7 0.047 -3.750 -3.020 1.00 0.00 C ATOM 119 CD LYS A 7 -0.333 -3.112 -4.358 1.00 0.00 C ATOM 120 CE LYS A 7 -1.856 -3.117 -4.511 1.00 0.00 C ATOM 121 NZ LYS A 7 -2.137 -2.132 -5.593 1.00 0.00 N ATOM 0 H LYS A 7 1.387 -0.503 -1.461 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.095 -1.486 -2.645 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.524 -2.239 -2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.975 -3.143 -1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.766 -4.553 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.832 -4.197 -2.556 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.045 -2.091 -4.406 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.128 -3.662 -5.179 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.223 -4.109 -4.775 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.347 -2.832 -3.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.163 -2.079 -5.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.782 -1.196 -5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.662 -2.433 -6.468 1.00 0.00 H new ATOM 135 N GLY A 8 -0.803 -1.594 0.579 1.00 0.00 N ATOM 136 CA GLY A 8 -1.573 -1.924 1.811 1.00 0.00 C ATOM 137 C GLY A 8 -2.804 -1.021 1.898 1.00 0.00 C ATOM 138 O GLY A 8 -3.828 -1.399 2.433 1.00 0.00 O ATOM 0 H GLY A 8 0.053 -1.061 0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.877 -2.971 1.794 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.946 -1.788 2.692 1.00 0.00 H new ATOM 142 N ILE A 9 -2.713 0.170 1.372 1.00 0.00 N ATOM 143 CA ILE A 9 -3.878 1.098 1.422 1.00 0.00 C ATOM 144 C ILE A 9 -5.024 0.547 0.572 1.00 0.00 C ATOM 145 O ILE A 9 -6.177 0.603 0.951 1.00 0.00 O ATOM 146 CB ILE A 9 -3.361 2.414 0.840 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.363 3.043 1.813 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.535 3.372 0.624 1.00 0.00 C ATOM 149 CD1 ILE A 9 -1.526 4.093 1.080 1.00 0.00 C ATOM 0 H ILE A 9 -1.882 0.540 0.910 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.264 1.225 2.433 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.868 2.222 -0.113 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.893 3.503 2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.714 2.274 2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.167 4.310 0.209 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.248 2.924 -0.068 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.027 3.565 1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.815 4.541 1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.985 3.620 0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.181 4.868 0.682 1.00 0.00 H new ATOM 161 N LYS A 10 -4.712 0.011 -0.574 1.00 0.00 N ATOM 162 CA LYS A 10 -5.781 -0.548 -1.450 1.00 0.00 C ATOM 163 C LYS A 10 -6.397 -1.788 -0.798 1.00 0.00 C ATOM 164 O LYS A 10 -7.516 -2.163 -1.088 1.00 0.00 O ATOM 165 CB LYS A 10 -5.072 -0.923 -2.753 1.00 0.00 C ATOM 166 CG LYS A 10 -5.010 0.299 -3.671 1.00 0.00 C ATOM 167 CD LYS A 10 -6.426 0.829 -3.910 1.00 0.00 C ATOM 168 CE LYS A 10 -6.703 0.882 -5.414 1.00 0.00 C ATOM 169 NZ LYS A 10 -7.784 1.896 -5.569 1.00 0.00 N ATOM 0 H LYS A 10 -3.764 -0.065 -0.943 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.592 0.161 -1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.065 -1.283 -2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.604 -1.736 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.391 1.075 -3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.545 0.031 -4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.155 0.185 -3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.532 1.822 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.810 1.168 -5.970 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.017 -0.091 -5.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.030 1.990 -6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.623 1.594 -5.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.454 2.813 -5.206 1.00 0.00 H new ATOM 183 N SER A 11 -5.677 -2.424 0.084 1.00 0.00 N ATOM 184 CA SER A 11 -6.221 -3.637 0.758 1.00 0.00 C ATOM 185 C SER A 11 -7.189 -3.228 1.871 1.00 0.00 C ATOM 186 O SER A 11 -8.049 -3.989 2.270 1.00 0.00 O ATOM 187 CB SER A 11 -5.001 -4.347 1.342 1.00 0.00 C ATOM 188 OG SER A 11 -5.302 -5.725 1.525 1.00 0.00 O ATOM 0 H SER A 11 -4.735 -2.156 0.368 1.00 0.00 H new ATOM 0 HA SER A 11 -6.775 -4.279 0.073 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.147 -4.235 0.674 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.723 -3.894 2.294 1.00 0.00 H new ATOM 0 HG SER A 11 -4.521 -6.184 1.898 1.00 0.00 H new ATOM 194 N LEU A 12 -7.056 -2.032 2.374 1.00 0.00 N ATOM 195 CA LEU A 12 -7.969 -1.573 3.461 1.00 0.00 C ATOM 196 C LEU A 12 -9.320 -1.156 2.875 1.00 0.00 C ATOM 197 O LEU A 12 -10.336 -1.203 3.537 1.00 0.00 O ATOM 198 CB LEU A 12 -7.263 -0.371 4.091 1.00 0.00 C ATOM 199 CG LEU A 12 -8.182 0.273 5.130 1.00 0.00 C ATOM 200 CD1 LEU A 12 -7.915 -0.347 6.502 1.00 0.00 C ATOM 201 CD2 LEU A 12 -7.906 1.777 5.190 1.00 0.00 C ATOM 0 H LEU A 12 -6.355 -1.352 2.080 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.168 -2.357 4.192 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.332 -0.688 4.560 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.001 0.355 3.321 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.222 0.103 4.850 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.570 0.112 7.242 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.109 -1.419 6.461 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.875 -0.177 6.782 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.560 2.238 5.930 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.866 1.945 5.470 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.095 2.221 4.213 1.00 0.00 H new ATOM 213 N PHE A 13 -9.338 -0.749 1.635 1.00 0.00 N ATOM 214 CA PHE A 13 -10.625 -0.329 1.007 1.00 0.00 C ATOM 215 C PHE A 13 -11.621 -1.491 1.018 1.00 0.00 C ATOM 216 O PHE A 13 -12.575 -1.487 1.772 1.00 0.00 O ATOM 217 CB PHE A 13 -10.260 0.052 -0.427 1.00 0.00 C ATOM 218 CG PHE A 13 -10.369 1.548 -0.594 1.00 0.00 C ATOM 219 CD1 PHE A 13 -11.606 2.130 -0.891 1.00 0.00 C ATOM 220 CD2 PHE A 13 -9.233 2.354 -0.449 1.00 0.00 C ATOM 221 CE1 PHE A 13 -11.708 3.519 -1.044 1.00 0.00 C ATOM 222 CE2 PHE A 13 -9.334 3.741 -0.604 1.00 0.00 C ATOM 223 CZ PHE A 13 -10.572 4.324 -0.901 1.00 0.00 C ATOM 0 H PHE A 13 -8.519 -0.689 1.030 1.00 0.00 H new ATOM 0 HA PHE A 13 -11.095 0.497 1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.246 -0.277 -0.655 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.924 -0.452 -1.129 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -12.482 1.509 -1.002 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.279 1.905 -0.217 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -12.663 3.968 -1.272 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.457 4.362 -0.495 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.650 5.395 -1.020 1.00 0.00 H new