USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 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+ -151:sc= -0.363 (180deg=-1.23) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 7.969 0.963 0.253 1.00 0.00 N ATOM 23 CA LEU A 2 7.005 2.003 -0.206 1.00 0.00 C ATOM 24 C LEU A 2 5.845 1.346 -0.959 1.00 0.00 C ATOM 25 O LEU A 2 4.689 1.592 -0.674 1.00 0.00 O ATOM 26 CB LEU A 2 7.811 2.905 -1.140 1.00 0.00 C ATOM 27 CG LEU A 2 9.101 3.341 -0.443 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.286 2.573 -1.032 1.00 0.00 C ATOM 29 CD2 LEU A 2 9.312 4.842 -0.653 1.00 0.00 C ATOM 0 HA LEU A 2 6.571 2.562 0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.045 2.374 -2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.221 3.779 -1.417 1.00 0.00 H new ATOM 0 HG LEU A 2 9.026 3.129 0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.205 2.884 -0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.137 1.504 -0.883 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.362 2.783 -2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.231 5.153 -0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.386 5.053 -1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.469 5.390 -0.233 1.00 0.00 H new ATOM 41 N GLY A 3 6.143 0.510 -1.915 1.00 0.00 N ATOM 42 CA GLY A 3 5.058 -0.164 -2.680 1.00 0.00 C ATOM 43 C GLY A 3 4.117 -0.876 -1.707 1.00 0.00 C ATOM 44 O GLY A 3 2.950 -1.068 -1.986 1.00 0.00 O ATOM 0 H GLY A 3 7.091 0.265 -2.199 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.505 0.568 -3.269 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.484 -0.881 -3.382 1.00 0.00 H new ATOM 48 N LYS A 4 4.615 -1.267 -0.567 1.00 0.00 N ATOM 49 CA LYS A 4 3.747 -1.965 0.424 1.00 0.00 C ATOM 50 C LYS A 4 2.704 -0.997 0.983 1.00 0.00 C ATOM 51 O LYS A 4 1.575 -1.364 1.242 1.00 0.00 O ATOM 52 CB LYS A 4 4.696 -2.426 1.531 1.00 0.00 C ATOM 53 CG LYS A 4 5.774 -3.336 0.937 1.00 0.00 C ATOM 54 CD LYS A 4 5.131 -4.630 0.432 1.00 0.00 C ATOM 55 CE LYS A 4 5.786 -5.042 -0.889 1.00 0.00 C ATOM 56 NZ LYS A 4 4.893 -6.095 -1.448 1.00 0.00 N ATOM 0 H LYS A 4 5.584 -1.134 -0.278 1.00 0.00 H new ATOM 0 HA LYS A 4 3.204 -2.800 -0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.158 -1.563 2.011 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.140 -2.959 2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.283 -2.827 0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.529 -3.563 1.690 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.250 -5.421 1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.060 -4.485 0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.871 -4.194 -1.569 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.794 -5.424 -0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.276 -6.429 -2.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.837 -6.892 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.942 -5.701 -1.597 1.00 0.00 H new ATOM 70 N ILE A 5 3.072 0.240 1.166 1.00 0.00 N ATOM 71 CA ILE A 5 2.102 1.235 1.704 1.00 0.00 C ATOM 72 C ILE A 5 1.030 1.534 0.658 1.00 0.00 C ATOM 73 O ILE A 5 -0.154 1.446 0.920 1.00 0.00 O ATOM 74 CB ILE A 5 2.934 2.482 1.996 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.005 2.147 3.038 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.025 3.587 2.539 1.00 0.00 C ATOM 77 CD1 ILE A 5 4.808 3.406 3.369 1.00 0.00 C ATOM 0 H ILE A 5 4.003 0.606 0.966 1.00 0.00 H new ATOM 0 HA ILE A 5 1.587 0.876 2.595 1.00 0.00 H new ATOM 0 HB ILE A 5 3.412 2.823 1.078 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.538 1.753 3.941 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.668 1.370 2.657 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.619 4.477 2.747 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.261 3.826 1.799 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.547 3.246 3.458 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.570 3.167 4.111 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.287 3.780 2.464 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.140 4.169 3.768 1.00 0.00 H new ATOM 89 N TRP A 6 1.438 1.880 -0.527 1.00 0.00 N ATOM 90 CA TRP A 6 0.452 2.182 -1.601 1.00 0.00 C ATOM 91 C TRP A 6 -0.410 0.951 -1.886 1.00 0.00 C ATOM 92 O TRP A 6 -1.594 1.053 -2.140 1.00 0.00 O ATOM 93 CB TRP A 6 1.311 2.532 -2.812 1.00 0.00 C ATOM 94 CG TRP A 6 2.353 3.519 -2.400 1.00 0.00 C ATOM 95 CD1 TRP A 6 2.194 4.453 -1.438 1.00 0.00 C ATOM 96 CD2 TRP A 6 3.707 3.674 -2.904 1.00 0.00 C ATOM 97 NE1 TRP A 6 3.366 5.172 -1.319 1.00 0.00 N ATOM 98 CE2 TRP A 6 4.329 4.733 -2.205 1.00 0.00 C ATOM 99 CE3 TRP A 6 4.448 3.007 -3.893 1.00 0.00 C ATOM 100 CZ2 TRP A 6 5.642 5.118 -2.476 1.00 0.00 C ATOM 101 CZ3 TRP A 6 5.771 3.388 -4.171 1.00 0.00 C ATOM 102 CH2 TRP A 6 6.367 4.444 -3.464 1.00 0.00 C ATOM 0 H TRP A 6 2.417 1.968 -0.801 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.233 2.987 -1.333 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.781 1.634 -3.213 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.691 2.948 -3.606 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.297 4.611 -0.857 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.504 5.935 -0.657 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.997 2.195 -4.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.095 5.930 -1.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.332 2.866 -4.932 1.00 0.00 H new ATOM 0 HH2 TRP A 6 7.384 4.736 -3.683 1.00 0.00 H new ATOM 113 N LYS A 7 0.178 -0.210 -1.842 1.00 0.00 N ATOM 114 CA LYS A 7 -0.603 -1.453 -2.106 1.00 0.00 C ATOM 115 C LYS A 7 -1.395 -1.850 -0.858 1.00 0.00 C ATOM 116 O LYS A 7 -2.414 -2.505 -0.939 1.00 0.00 O ATOM 117 CB LYS A 7 0.445 -2.516 -2.439 1.00 0.00 C ATOM 118 CG LYS A 7 -0.253 -3.849 -2.723 1.00 0.00 C ATOM 119 CD LYS A 7 -0.342 -4.067 -4.234 1.00 0.00 C ATOM 120 CE LYS A 7 0.987 -4.621 -4.750 1.00 0.00 C ATOM 121 NZ LYS A 7 0.766 -6.088 -4.886 1.00 0.00 N ATOM 0 H LYS A 7 1.166 -0.354 -1.635 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.324 -1.327 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.029 -2.207 -3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.142 -2.628 -1.608 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.299 -4.667 -2.259 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.251 -3.849 -2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.151 -4.760 -4.465 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.575 -3.127 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.257 -4.172 -5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.800 -4.407 -4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.635 -6.539 -5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.517 -6.489 -3.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.009 -6.262 -5.558 1.00 0.00 H new ATOM 135 N GLY A 8 -0.933 -1.455 0.297 1.00 0.00 N ATOM 136 CA GLY A 8 -1.658 -1.807 1.550 1.00 0.00 C ATOM 137 C GLY A 8 -2.861 -0.877 1.721 1.00 0.00 C ATOM 138 O GLY A 8 -3.862 -1.241 2.305 1.00 0.00 O ATOM 0 H GLY A 8 -0.085 -0.904 0.427 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.989 -2.845 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.990 -1.717 2.407 1.00 0.00 H new ATOM 142 N ILE A 9 -2.770 0.323 1.215 1.00 0.00 N ATOM 143 CA ILE A 9 -3.908 1.276 1.347 1.00 0.00 C ATOM 144 C ILE A 9 -5.056 0.856 0.427 1.00 0.00 C ATOM 145 O ILE A 9 -6.216 0.953 0.777 1.00 0.00 O ATOM 146 CB ILE A 9 -3.345 2.631 0.919 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.444 3.182 2.026 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.497 3.606 0.667 1.00 0.00 C ATOM 149 CD1 ILE A 9 -3.289 3.502 3.261 1.00 0.00 C ATOM 0 H ILE A 9 -1.957 0.684 0.716 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.307 1.305 2.361 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.765 2.510 0.004 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.673 2.454 2.278 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.932 4.080 1.680 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.096 4.572 0.362 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.139 3.214 -0.122 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.078 3.727 1.581 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.647 3.894 4.049 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.043 4.246 3.003 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.780 2.594 3.611 1.00 0.00 H new ATOM 161 N LYS A 10 -4.738 0.387 -0.746 1.00 0.00 N ATOM 162 CA LYS A 10 -5.807 -0.044 -1.693 1.00 0.00 C ATOM 163 C LYS A 10 -6.478 -1.320 -1.180 1.00 0.00 C ATOM 164 O LYS A 10 -7.605 -1.620 -1.522 1.00 0.00 O ATOM 165 CB LYS A 10 -5.084 -0.308 -3.014 1.00 0.00 C ATOM 166 CG LYS A 10 -4.264 -1.594 -2.901 1.00 0.00 C ATOM 167 CD LYS A 10 -4.943 -2.706 -3.704 1.00 0.00 C ATOM 168 CE LYS A 10 -4.492 -2.628 -5.164 1.00 0.00 C ATOM 169 NZ LYS A 10 -5.618 -1.962 -5.878 1.00 0.00 N ATOM 0 H LYS A 10 -3.784 0.283 -1.092 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.591 0.705 -1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.807 -0.396 -3.825 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.432 0.531 -3.258 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.253 -1.427 -3.274 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.174 -1.889 -1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.688 -3.679 -3.285 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.027 -2.605 -3.641 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.569 -2.057 -5.262 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.298 -3.620 -5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.644 -2.288 -6.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.516 -2.202 -5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.481 -0.931 -5.857 1.00 0.00 H new ATOM 183 N SER A 11 -5.795 -2.071 -0.361 1.00 0.00 N ATOM 184 CA SER A 11 -6.394 -3.326 0.177 1.00 0.00 C ATOM 185 C SER A 11 -7.388 -2.998 1.293 1.00 0.00 C ATOM 186 O SER A 11 -8.252 -3.786 1.622 1.00 0.00 O ATOM 187 CB SER A 11 -5.214 -4.126 0.726 1.00 0.00 C ATOM 188 OG SER A 11 -4.793 -5.071 -0.247 1.00 0.00 O ATOM 0 H SER A 11 -4.848 -1.870 -0.041 1.00 0.00 H new ATOM 0 HA SER A 11 -6.942 -3.882 -0.584 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.392 -3.456 0.978 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.502 -4.637 1.645 1.00 0.00 H new ATOM 0 HG SER A 11 -4.035 -5.584 0.102 1.00 0.00 H new ATOM 194 N LEU A 12 -7.271 -1.837 1.878 1.00 0.00 N ATOM 195 CA LEU A 12 -8.208 -1.455 2.973 1.00 0.00 C ATOM 196 C LEU A 12 -9.530 -0.955 2.386 1.00 0.00 C ATOM 197 O LEU A 12 -10.594 -1.221 2.910 1.00 0.00 O ATOM 198 CB LEU A 12 -7.497 -0.331 3.727 1.00 0.00 C ATOM 199 CG LEU A 12 -7.942 -0.338 5.191 1.00 0.00 C ATOM 200 CD1 LEU A 12 -7.402 -1.591 5.882 1.00 0.00 C ATOM 201 CD2 LEU A 12 -7.396 0.907 5.894 1.00 0.00 C ATOM 0 H LEU A 12 -6.567 -1.136 1.645 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.448 -2.295 3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.417 -0.463 3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.728 0.631 3.270 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.031 -0.337 5.241 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.719 -1.596 6.925 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.789 -2.478 5.381 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.313 -1.593 5.834 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.712 0.904 6.937 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.307 0.905 5.845 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.779 1.801 5.401 1.00 0.00 H new ATOM 213 N PHE A 13 -9.472 -0.233 1.301 1.00 0.00 N ATOM 214 CA PHE A 13 -10.727 0.283 0.681 1.00 0.00 C ATOM 215 C PHE A 13 -11.341 -0.781 -0.233 1.00 0.00 C ATOM 216 O PHE A 13 -12.378 -1.337 0.068 1.00 0.00 O ATOM 217 CB PHE A 13 -10.294 1.502 -0.134 1.00 0.00 C ATOM 218 CG PHE A 13 -9.893 2.617 0.802 1.00 0.00 C ATOM 219 CD1 PHE A 13 -10.832 3.156 1.692 1.00 0.00 C ATOM 220 CD2 PHE A 13 -8.585 3.113 0.780 1.00 0.00 C ATOM 221 CE1 PHE A 13 -10.459 4.191 2.558 1.00 0.00 C ATOM 222 CE2 PHE A 13 -8.214 4.148 1.648 1.00 0.00 C ATOM 223 CZ PHE A 13 -9.151 4.687 2.536 1.00 0.00 C ATOM 0 H PHE A 13 -8.611 0.022 0.817 1.00 0.00 H new ATOM 0 HA PHE A 13 -11.481 0.537 1.426 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.459 1.240 -0.784 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -11.109 1.830 -0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.842 2.774 1.710 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.861 2.698 0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.182 4.607 3.244 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.204 4.530 1.632 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.865 5.486 3.204 1.00 0.00 H new