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 8.192 1.243 -1.434 1.00 0.00 N ATOM 23 CA LEU A 2 7.388 2.109 -2.344 1.00 0.00 C ATOM 24 C LEU A 2 6.318 1.275 -3.055 1.00 0.00 C ATOM 25 O LEU A 2 5.720 1.708 -4.020 1.00 0.00 O ATOM 26 CB LEU A 2 8.392 2.665 -3.353 1.00 0.00 C ATOM 27 CG LEU A 2 9.202 3.789 -2.703 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.209 4.341 -3.712 1.00 0.00 C ATOM 29 CD2 LEU A 2 8.255 4.908 -2.264 1.00 0.00 C ATOM 0 HA LEU A 2 6.869 2.903 -1.807 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.058 1.872 -3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.869 3.041 -4.232 1.00 0.00 H new ATOM 0 HG LEU A 2 9.734 3.400 -1.835 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.786 5.142 -3.249 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.882 3.544 -4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.678 4.732 -4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.830 5.710 -1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.724 5.297 -3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.536 4.515 -1.545 1.00 0.00 H new ATOM 41 N GLY A 3 6.074 0.083 -2.586 1.00 0.00 N ATOM 42 CA GLY A 3 5.045 -0.777 -3.235 1.00 0.00 C ATOM 43 C GLY A 3 4.214 -1.481 -2.160 1.00 0.00 C ATOM 44 O GLY A 3 3.019 -1.651 -2.298 1.00 0.00 O ATOM 0 H GLY A 3 6.543 -0.333 -1.781 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.399 -0.172 -3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.525 -1.514 -3.879 1.00 0.00 H new ATOM 48 N LYS A 4 4.837 -1.890 -1.089 1.00 0.00 N ATOM 49 CA LYS A 4 4.080 -2.583 -0.006 1.00 0.00 C ATOM 50 C LYS A 4 3.321 -1.564 0.846 1.00 0.00 C ATOM 51 O LYS A 4 2.303 -1.869 1.437 1.00 0.00 O ATOM 52 CB LYS A 4 5.147 -3.291 0.830 1.00 0.00 C ATOM 53 CG LYS A 4 5.805 -4.391 -0.006 1.00 0.00 C ATOM 54 CD LYS A 4 5.305 -5.758 0.466 1.00 0.00 C ATOM 55 CE LYS A 4 6.349 -6.394 1.387 1.00 0.00 C ATOM 56 NZ LYS A 4 5.659 -7.562 2.000 1.00 0.00 N ATOM 0 H LYS A 4 5.836 -1.775 -0.916 1.00 0.00 H new ATOM 0 HA LYS A 4 3.340 -3.280 -0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.898 -2.574 1.163 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.697 -3.720 1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.570 -4.250 -1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.889 -4.336 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.358 -5.648 0.994 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.119 -6.405 -0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.232 -6.705 0.828 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.686 -5.690 2.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.311 -8.051 2.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.827 -7.234 2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.356 -8.218 1.252 1.00 0.00 H new ATOM 70 N ILE A 5 3.806 -0.355 0.915 1.00 0.00 N ATOM 71 CA ILE A 5 3.109 0.682 1.730 1.00 0.00 C ATOM 72 C ILE A 5 1.798 1.090 1.057 1.00 0.00 C ATOM 73 O ILE A 5 0.748 1.094 1.668 1.00 0.00 O ATOM 74 CB ILE A 5 4.078 1.863 1.780 1.00 0.00 C ATOM 75 CG1 ILE A 5 5.270 1.506 2.672 1.00 0.00 C ATOM 76 CG2 ILE A 5 3.362 3.088 2.351 1.00 0.00 C ATOM 77 CD1 ILE A 5 4.829 1.495 4.137 1.00 0.00 C ATOM 0 H ILE A 5 4.654 -0.040 0.443 1.00 0.00 H new ATOM 0 HA ILE A 5 2.854 0.322 2.727 1.00 0.00 H new ATOM 0 HB ILE A 5 4.431 2.086 0.773 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.666 0.529 2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.074 2.228 2.529 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.053 3.930 2.386 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.513 3.342 1.716 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.008 2.866 3.358 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.679 1.241 4.771 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.454 2.481 4.411 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.040 0.756 4.274 1.00 0.00 H new ATOM 89 N TRP A 6 1.853 1.433 -0.197 1.00 0.00 N ATOM 90 CA TRP A 6 0.617 1.843 -0.919 1.00 0.00 C ATOM 91 C TRP A 6 -0.362 0.670 -0.997 1.00 0.00 C ATOM 92 O TRP A 6 -1.563 0.846 -0.936 1.00 0.00 O ATOM 93 CB TRP A 6 1.103 2.232 -2.313 1.00 0.00 C ATOM 94 CG TRP A 6 2.307 3.106 -2.187 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.515 2.836 -2.724 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.444 4.368 -1.477 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.388 3.851 -2.389 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.774 4.824 -1.624 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.552 5.154 -0.730 1.00 0.00 C ATOM 100 CZ2 TRP A 6 4.206 6.019 -1.049 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.980 6.358 -0.148 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.305 6.791 -0.308 1.00 0.00 C ATOM 0 H TRP A 6 2.705 1.447 -0.757 1.00 0.00 H new ATOM 0 HA TRP A 6 0.090 2.658 -0.423 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.346 1.339 -2.889 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.314 2.755 -2.853 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.759 1.968 -3.319 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.368 3.879 -2.672 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.530 4.830 -0.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.228 6.346 -1.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.286 6.954 0.426 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.629 7.719 0.140 1.00 0.00 H new ATOM 113 N LYS A 7 0.144 -0.523 -1.132 1.00 0.00 N ATOM 114 CA LYS A 7 -0.754 -1.710 -1.214 1.00 0.00 C ATOM 115 C LYS A 7 -1.510 -1.891 0.104 1.00 0.00 C ATOM 116 O LYS A 7 -2.509 -2.581 0.168 1.00 0.00 O ATOM 117 CB LYS A 7 0.179 -2.895 -1.464 1.00 0.00 C ATOM 118 CG LYS A 7 -0.286 -3.659 -2.705 1.00 0.00 C ATOM 119 CD LYS A 7 0.855 -3.725 -3.723 1.00 0.00 C ATOM 120 CE LYS A 7 0.408 -4.539 -4.939 1.00 0.00 C ATOM 121 NZ LYS A 7 0.444 -3.579 -6.077 1.00 0.00 N ATOM 0 H LYS A 7 1.141 -0.729 -1.189 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.503 -1.609 -1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.201 -2.543 -1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.184 -3.556 -0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.599 -4.666 -2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.152 -3.165 -3.145 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.141 -2.719 -4.031 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.735 -4.182 -3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.073 -5.385 -5.114 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.593 -4.945 -4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.150 -4.063 -6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.203 -2.788 -5.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.411 -3.214 -6.193 1.00 0.00 H new ATOM 135 N GLY A 8 -1.044 -1.276 1.156 1.00 0.00 N ATOM 136 CA GLY A 8 -1.737 -1.412 2.468 1.00 0.00 C ATOM 137 C GLY A 8 -3.077 -0.682 2.414 1.00 0.00 C ATOM 138 O GLY A 8 -4.106 -1.219 2.772 1.00 0.00 O ATOM 0 H GLY A 8 -0.213 -0.685 1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.894 -2.465 2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.117 -0.998 3.263 1.00 0.00 H new ATOM 142 N ILE A 9 -3.072 0.540 1.965 1.00 0.00 N ATOM 143 CA ILE A 9 -4.345 1.313 1.882 1.00 0.00 C ATOM 144 C ILE A 9 -5.233 0.744 0.772 1.00 0.00 C ATOM 145 O ILE A 9 -6.437 0.901 0.785 1.00 0.00 O ATOM 146 CB ILE A 9 -3.920 2.743 1.552 1.00 0.00 C ATOM 147 CG1 ILE A 9 -3.345 3.405 2.807 1.00 0.00 C ATOM 148 CG2 ILE A 9 -5.134 3.538 1.068 1.00 0.00 C ATOM 149 CD1 ILE A 9 -1.936 3.923 2.512 1.00 0.00 C ATOM 0 H ILE A 9 -2.240 1.040 1.651 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.921 1.265 2.806 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.162 2.725 0.769 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.987 4.227 3.124 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.316 2.689 3.628 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.831 4.558 0.833 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.545 3.067 0.175 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.892 3.556 1.851 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.527 4.394 3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.297 3.091 2.216 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.979 4.653 1.704 1.00 0.00 H new ATOM 161 N LYS A 10 -4.646 0.082 -0.188 1.00 0.00 N ATOM 162 CA LYS A 10 -5.456 -0.498 -1.297 1.00 0.00 C ATOM 163 C LYS A 10 -6.242 -1.712 -0.796 1.00 0.00 C ATOM 164 O LYS A 10 -7.304 -2.026 -1.296 1.00 0.00 O ATOM 165 CB LYS A 10 -4.436 -0.918 -2.355 1.00 0.00 C ATOM 166 CG LYS A 10 -3.833 0.326 -3.008 1.00 0.00 C ATOM 167 CD LYS A 10 -4.749 0.807 -4.134 1.00 0.00 C ATOM 168 CE LYS A 10 -4.260 0.238 -5.469 1.00 0.00 C ATOM 169 NZ LYS A 10 -5.496 -0.207 -6.171 1.00 0.00 N ATOM 0 H LYS A 10 -3.641 -0.082 -0.252 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.184 0.211 -1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.650 -1.519 -1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.915 -1.541 -3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.707 1.114 -2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.843 0.099 -3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.774 0.488 -3.944 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.756 1.896 -4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.726 0.992 -6.048 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.571 -0.593 -5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.244 -0.610 -7.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.979 -0.929 -5.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.129 0.607 -6.309 1.00 0.00 H new ATOM 183 N SER A 11 -5.727 -2.396 0.187 1.00 0.00 N ATOM 184 CA SER A 11 -6.443 -3.589 0.722 1.00 0.00 C ATOM 185 C SER A 11 -7.569 -3.151 1.662 1.00 0.00 C ATOM 186 O SER A 11 -8.525 -3.868 1.879 1.00 0.00 O ATOM 187 CB SER A 11 -5.382 -4.379 1.487 1.00 0.00 C ATOM 188 OG SER A 11 -5.943 -5.604 1.939 1.00 0.00 O ATOM 0 H SER A 11 -4.841 -2.181 0.644 1.00 0.00 H new ATOM 0 HA SER A 11 -6.902 -4.184 -0.068 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.524 -4.574 0.844 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.020 -3.797 2.334 1.00 0.00 H new ATOM 0 HG SER A 11 -5.264 -6.114 2.429 1.00 0.00 H new ATOM 194 N LEU A 12 -7.462 -1.977 2.221 1.00 0.00 N ATOM 195 CA LEU A 12 -8.528 -1.492 3.146 1.00 0.00 C ATOM 196 C LEU A 12 -9.660 -0.839 2.350 1.00 0.00 C ATOM 197 O LEU A 12 -10.794 -0.799 2.784 1.00 0.00 O ATOM 198 CB LEU A 12 -7.838 -0.464 4.042 1.00 0.00 C ATOM 199 CG LEU A 12 -7.809 -0.979 5.481 1.00 0.00 C ATOM 200 CD1 LEU A 12 -7.122 0.051 6.381 1.00 0.00 C ATOM 201 CD2 LEU A 12 -9.242 -1.205 5.969 1.00 0.00 C ATOM 0 H LEU A 12 -6.684 -1.333 2.078 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.973 -2.301 3.725 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.823 -0.282 3.689 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.367 0.488 3.996 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.257 -1.918 5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.102 -0.318 7.407 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.102 0.214 6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.672 0.991 6.344 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.223 -1.572 6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.792 -0.265 5.930 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.733 -1.939 5.330 1.00 0.00 H new ATOM 213 N PHE A 13 -9.362 -0.328 1.187 1.00 0.00 N ATOM 214 CA PHE A 13 -10.423 0.323 0.364 1.00 0.00 C ATOM 215 C PHE A 13 -11.474 -0.710 -0.054 1.00 0.00 C ATOM 216 O PHE A 13 -11.562 -1.077 -1.209 1.00 0.00 O ATOM 217 CB PHE A 13 -9.692 0.871 -0.862 1.00 0.00 C ATOM 218 CG PHE A 13 -9.564 2.371 -0.744 1.00 0.00 C ATOM 219 CD1 PHE A 13 -10.683 3.145 -0.415 1.00 0.00 C ATOM 220 CD2 PHE A 13 -8.326 2.987 -0.962 1.00 0.00 C ATOM 221 CE1 PHE A 13 -10.565 4.536 -0.306 1.00 0.00 C ATOM 222 CE2 PHE A 13 -8.208 4.378 -0.852 1.00 0.00 C ATOM 223 CZ PHE A 13 -9.327 5.152 -0.524 1.00 0.00 C ATOM 0 H PHE A 13 -8.431 -0.333 0.770 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.948 1.107 0.910 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.705 0.416 -0.943 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.237 0.612 -1.770 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.638 2.669 -0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.462 2.390 -1.215 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.429 5.133 -0.054 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.253 4.854 -1.020 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.235 6.225 -0.439 1.00 0.00 H new