USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 hydrogens (2 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 1 ILE N :NH3+ -161:sc= -0.0703 (180deg=-0.688) 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 1 N ILE A 1 9.143 -1.420 -0.450 1.00 0.00 N ATOM 2 CA ILE A 1 8.488 -0.418 0.439 1.00 0.00 C ATOM 3 C ILE A 1 7.774 0.647 -0.399 1.00 0.00 C ATOM 4 O ILE A 1 6.805 1.241 0.030 1.00 0.00 O ATOM 5 CB ILE A 1 9.628 0.208 1.240 1.00 0.00 C ATOM 6 CG1 ILE A 1 10.244 -0.848 2.159 1.00 0.00 C ATOM 7 CG2 ILE A 1 9.086 1.363 2.085 1.00 0.00 C ATOM 8 CD1 ILE A 1 11.188 -0.172 3.156 1.00 0.00 C ATOM 0 H1 ILE A 1 9.340 -2.287 0.090 1.00 0.00 H new ATOM 0 H2 ILE A 1 8.512 -1.643 -1.246 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.035 -1.030 -0.815 1.00 0.00 H new ATOM 0 HA ILE A 1 7.736 -0.871 1.086 1.00 0.00 H new ATOM 0 HB ILE A 1 10.388 0.584 0.555 1.00 0.00 H new ATOM 0 HG12 ILE A 1 9.459 -1.384 2.692 1.00 0.00 H new ATOM 0 HG13 ILE A 1 10.789 -1.585 1.569 1.00 0.00 H new ATOM 0 HG21 ILE A 1 9.900 1.809 2.656 1.00 0.00 H new ATOM 0 HG22 ILE A 1 8.646 2.116 1.432 1.00 0.00 H new ATOM 0 HG23 ILE A 1 8.326 0.987 2.770 1.00 0.00 H new ATOM 0 HD11 ILE A 1 11.626 -0.926 3.810 1.00 0.00 H new ATOM 0 HD12 ILE A 1 11.981 0.344 2.614 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.630 0.548 3.755 1.00 0.00 H new ATOM 22 N LEU A 2 8.247 0.892 -1.590 1.00 0.00 N ATOM 23 CA LEU A 2 7.598 1.920 -2.454 1.00 0.00 C ATOM 24 C LEU A 2 6.392 1.317 -3.180 1.00 0.00 C ATOM 25 O LEU A 2 5.844 1.909 -4.089 1.00 0.00 O ATOM 26 CB LEU A 2 8.677 2.332 -3.456 1.00 0.00 C ATOM 27 CG LEU A 2 9.811 3.046 -2.720 1.00 0.00 C ATOM 28 CD1 LEU A 2 11.133 2.786 -3.445 1.00 0.00 C ATOM 29 CD2 LEU A 2 9.533 4.551 -2.694 1.00 0.00 C ATOM 0 H LEU A 2 9.055 0.425 -2.003 1.00 0.00 H new ATOM 0 HA LEU A 2 7.229 2.770 -1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.062 1.453 -3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.252 2.989 -4.215 1.00 0.00 H new ATOM 0 HG LEU A 2 9.876 2.669 -1.699 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.942 3.295 -2.921 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.332 1.714 -3.466 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.069 3.163 -4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.341 5.061 -2.169 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.469 4.927 -3.715 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.591 4.738 -2.179 1.00 0.00 H new ATOM 41 N GLY A 3 5.974 0.145 -2.788 1.00 0.00 N ATOM 42 CA GLY A 3 4.805 -0.491 -3.457 1.00 0.00 C ATOM 43 C GLY A 3 3.955 -1.225 -2.419 1.00 0.00 C ATOM 44 O GLY A 3 2.741 -1.213 -2.475 1.00 0.00 O ATOM 0 H GLY A 3 6.392 -0.399 -2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.206 0.267 -3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.146 -1.189 -4.221 1.00 0.00 H new ATOM 48 N LYS A 4 4.582 -1.866 -1.471 1.00 0.00 N ATOM 49 CA LYS A 4 3.807 -2.601 -0.429 1.00 0.00 C ATOM 50 C LYS A 4 3.219 -1.617 0.585 1.00 0.00 C ATOM 51 O LYS A 4 2.208 -1.881 1.205 1.00 0.00 O ATOM 52 CB LYS A 4 4.823 -3.525 0.243 1.00 0.00 C ATOM 53 CG LYS A 4 5.207 -4.647 -0.723 1.00 0.00 C ATOM 54 CD LYS A 4 6.036 -5.697 0.019 1.00 0.00 C ATOM 55 CE LYS A 4 7.230 -6.109 -0.844 1.00 0.00 C ATOM 56 NZ LYS A 4 8.427 -5.631 -0.097 1.00 0.00 N ATOM 0 H LYS A 4 5.596 -1.913 -1.372 1.00 0.00 H new ATOM 0 HA LYS A 4 2.970 -3.157 -0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.709 -2.960 0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.401 -3.945 1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.310 -5.105 -1.141 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.777 -4.242 -1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.383 -5.295 0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.421 -6.567 0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.259 -7.189 -0.988 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.176 -5.657 -1.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.288 -5.877 -0.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.375 -4.599 0.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.455 -6.083 0.839 1.00 0.00 H new ATOM 70 N ILE A 5 3.843 -0.485 0.757 1.00 0.00 N ATOM 71 CA ILE A 5 3.317 0.514 1.730 1.00 0.00 C ATOM 72 C ILE A 5 2.021 1.130 1.200 1.00 0.00 C ATOM 73 O ILE A 5 1.015 1.171 1.880 1.00 0.00 O ATOM 74 CB ILE A 5 4.412 1.574 1.839 1.00 0.00 C ATOM 75 CG1 ILE A 5 5.665 0.952 2.459 1.00 0.00 C ATOM 76 CG2 ILE A 5 3.924 2.724 2.722 1.00 0.00 C ATOM 77 CD1 ILE A 5 5.383 0.575 3.915 1.00 0.00 C ATOM 0 H ILE A 5 4.694 -0.208 0.267 1.00 0.00 H new ATOM 0 HA ILE A 5 3.085 0.070 2.698 1.00 0.00 H new ATOM 0 HB ILE A 5 4.648 1.954 0.845 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.962 0.068 1.895 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.496 1.656 2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.705 3.480 2.800 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.032 3.168 2.281 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.687 2.344 3.716 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.276 0.132 4.356 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.107 1.468 4.475 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.565 -0.144 3.953 1.00 0.00 H new ATOM 89 N TRP A 6 2.043 1.608 -0.010 1.00 0.00 N ATOM 90 CA TRP A 6 0.823 2.225 -0.599 1.00 0.00 C ATOM 91 C TRP A 6 -0.261 1.164 -0.810 1.00 0.00 C ATOM 92 O TRP A 6 -1.440 1.457 -0.815 1.00 0.00 O ATOM 93 CB TRP A 6 1.291 2.787 -1.940 1.00 0.00 C ATOM 94 CG TRP A 6 2.591 3.501 -1.753 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.739 3.193 -2.393 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.900 4.614 -0.868 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.734 4.046 -1.959 1.00 0.00 N ATOM 98 CE2 TRP A 6 4.265 4.945 -1.022 1.00 0.00 C ATOM 99 CE3 TRP A 6 2.133 5.363 0.041 1.00 0.00 C ATOM 100 CZ2 TRP A 6 4.852 5.984 -0.298 1.00 0.00 C ATOM 101 CZ3 TRP A 6 2.720 6.410 0.771 1.00 0.00 C ATOM 102 CH2 TRP A 6 4.076 6.720 0.602 1.00 0.00 C ATOM 0 H TRP A 6 2.859 1.598 -0.622 1.00 0.00 H new ATOM 0 HA TRP A 6 0.390 2.991 0.044 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.407 1.981 -2.664 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.543 3.470 -2.341 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.859 2.408 -3.125 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.698 4.016 -2.290 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.087 5.132 0.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.898 6.218 -0.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.122 6.980 1.467 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.521 7.526 1.166 1.00 0.00 H new ATOM 113 N LYS A 7 0.131 -0.069 -0.989 1.00 0.00 N ATOM 114 CA LYS A 7 -0.874 -1.150 -1.203 1.00 0.00 C ATOM 115 C LYS A 7 -1.729 -1.339 0.052 1.00 0.00 C ATOM 116 O LYS A 7 -2.867 -1.757 -0.017 1.00 0.00 O ATOM 117 CB LYS A 7 -0.050 -2.407 -1.485 1.00 0.00 C ATOM 118 CG LYS A 7 -0.970 -3.630 -1.495 1.00 0.00 C ATOM 119 CD LYS A 7 -0.638 -4.509 -2.703 1.00 0.00 C ATOM 120 CE LYS A 7 -1.537 -5.747 -2.697 1.00 0.00 C ATOM 121 NZ LYS A 7 -2.236 -5.720 -4.011 1.00 0.00 N ATOM 0 H LYS A 7 1.104 -0.374 -0.996 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.559 -0.919 -2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.458 -2.314 -2.445 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.722 -2.526 -0.725 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.847 -4.199 -0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.012 -3.314 -1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.782 -3.947 -3.626 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.410 -4.807 -2.672 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.952 -6.659 -2.579 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.247 -5.715 -1.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.872 -6.539 -4.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.790 -4.843 -4.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.535 -5.758 -4.778 1.00 0.00 H new ATOM 135 N GLY A 8 -1.188 -1.037 1.200 1.00 0.00 N ATOM 136 CA GLY A 8 -1.968 -1.202 2.458 1.00 0.00 C ATOM 137 C GLY A 8 -3.144 -0.225 2.465 1.00 0.00 C ATOM 138 O GLY A 8 -4.176 -0.484 3.052 1.00 0.00 O ATOM 0 H GLY A 8 -0.239 -0.683 1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.333 -2.226 2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.327 -1.022 3.321 1.00 0.00 H new ATOM 142 N ILE A 9 -2.999 0.898 1.817 1.00 0.00 N ATOM 143 CA ILE A 9 -4.111 1.892 1.788 1.00 0.00 C ATOM 144 C ILE A 9 -5.212 1.423 0.835 1.00 0.00 C ATOM 145 O ILE A 9 -6.387 1.569 1.108 1.00 0.00 O ATOM 146 CB ILE A 9 -3.474 3.185 1.280 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.656 3.824 2.405 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.569 4.156 0.834 1.00 0.00 C ATOM 149 CD1 ILE A 9 -3.600 4.366 3.479 1.00 0.00 C ATOM 0 H ILE A 9 -2.159 1.171 1.306 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.573 2.025 2.766 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.823 2.961 0.435 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.979 3.089 2.839 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.039 4.630 2.008 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.113 5.077 0.472 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.154 3.702 0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.221 4.381 1.678 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.017 4.821 4.280 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.259 5.115 3.040 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.198 3.549 3.884 1.00 0.00 H new ATOM 161 N LYS A 10 -4.840 0.862 -0.278 1.00 0.00 N ATOM 162 CA LYS A 10 -5.860 0.381 -1.251 1.00 0.00 C ATOM 163 C LYS A 10 -6.396 -0.986 -0.822 1.00 0.00 C ATOM 164 O LYS A 10 -7.513 -1.352 -1.128 1.00 0.00 O ATOM 165 CB LYS A 10 -5.117 0.272 -2.582 1.00 0.00 C ATOM 166 CG LYS A 10 -4.132 -0.898 -2.520 1.00 0.00 C ATOM 167 CD LYS A 10 -3.532 -1.135 -3.907 1.00 0.00 C ATOM 168 CE LYS A 10 -4.606 -1.704 -4.836 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.580 -0.825 -6.038 1.00 0.00 N ATOM 0 H LYS A 10 -3.870 0.714 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.717 1.051 -1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.826 0.122 -3.396 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.584 1.200 -2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.341 -0.683 -1.802 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.641 -1.798 -2.174 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.144 -0.200 -4.312 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.692 -1.826 -3.838 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.392 -2.740 -5.100 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.586 -1.693 -4.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.291 -1.152 -6.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.794 0.153 -5.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.637 -0.861 -6.474 1.00 0.00 H new ATOM 183 N SER A 11 -5.605 -1.745 -0.113 1.00 0.00 N ATOM 184 CA SER A 11 -6.065 -3.089 0.338 1.00 0.00 C ATOM 185 C SER A 11 -7.252 -2.948 1.293 1.00 0.00 C ATOM 186 O SER A 11 -8.187 -3.723 1.258 1.00 0.00 O ATOM 187 CB SER A 11 -4.864 -3.697 1.061 1.00 0.00 C ATOM 188 OG SER A 11 -5.323 -4.588 2.068 1.00 0.00 O ATOM 0 H SER A 11 -4.659 -1.492 0.173 1.00 0.00 H new ATOM 0 HA SER A 11 -6.398 -3.712 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.229 -4.228 0.352 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.256 -2.909 1.506 1.00 0.00 H new ATOM 0 HG SER A 11 -4.555 -4.981 2.532 1.00 0.00 H new ATOM 194 N LEU A 12 -7.220 -1.962 2.143 1.00 0.00 N ATOM 195 CA LEU A 12 -8.346 -1.766 3.102 1.00 0.00 C ATOM 196 C LEU A 12 -9.462 -0.951 2.444 1.00 0.00 C ATOM 197 O LEU A 12 -10.569 -0.881 2.942 1.00 0.00 O ATOM 198 CB LEU A 12 -7.739 -0.999 4.275 1.00 0.00 C ATOM 199 CG LEU A 12 -7.965 -1.784 5.568 1.00 0.00 C ATOM 200 CD1 LEU A 12 -6.613 -2.156 6.184 1.00 0.00 C ATOM 201 CD2 LEU A 12 -8.753 -0.922 6.556 1.00 0.00 C ATOM 0 H LEU A 12 -6.464 -1.282 2.217 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.788 -2.710 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.672 -0.847 4.111 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.194 -0.011 4.352 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.526 -2.692 5.347 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.775 -2.715 7.105 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.049 -2.770 5.481 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.051 -1.248 6.404 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.915 -1.481 7.478 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.191 -0.014 6.776 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.716 -0.656 6.119 1.00 0.00 H new ATOM 213 N PHE A 13 -9.181 -0.332 1.330 1.00 0.00 N ATOM 214 CA PHE A 13 -10.226 0.478 0.641 1.00 0.00 C ATOM 215 C PHE A 13 -11.124 -0.427 -0.208 1.00 0.00 C ATOM 216 O PHE A 13 -10.709 -1.480 -0.648 1.00 0.00 O ATOM 217 CB PHE A 13 -9.451 1.450 -0.249 1.00 0.00 C ATOM 218 CG PHE A 13 -10.421 2.296 -1.038 1.00 0.00 C ATOM 219 CD1 PHE A 13 -11.521 2.879 -0.399 1.00 0.00 C ATOM 220 CD2 PHE A 13 -10.221 2.495 -2.409 1.00 0.00 C ATOM 221 CE1 PHE A 13 -12.422 3.662 -1.132 1.00 0.00 C ATOM 222 CE2 PHE A 13 -11.121 3.279 -3.142 1.00 0.00 C ATOM 223 CZ PHE A 13 -12.222 3.862 -2.502 1.00 0.00 C ATOM 0 H PHE A 13 -8.272 -0.352 0.867 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.875 0.998 1.345 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.811 2.087 0.362 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.799 0.898 -0.926 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.675 2.725 0.659 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.372 2.044 -2.902 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -13.271 4.111 -0.639 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.966 3.434 -4.200 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.917 4.466 -3.066 1.00 0.00 H new HETATM 233 N NH2 A 14 -12.350 -0.055 -0.459 1.00 0.00 N TER 236 NH2 A 14