USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ -146:sc= 0.00818 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 155:sc= -0.0592 (180deg=-0.379) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.447 1.043 -0.822 1.00 0.00 N ATOM 2 CA GLY A 1 1.569 -0.089 -1.054 1.00 0.00 C ATOM 3 C GLY A 1 2.306 -1.413 -1.010 1.00 0.00 C ATOM 4 O GLY A 1 3.203 -1.606 -0.189 1.00 0.00 O ATOM 0 H1 GLY A 1 1.930 1.784 -0.307 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.266 0.737 -0.258 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.776 1.420 -1.734 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.779 -0.092 -0.303 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.086 0.023 -2.025 1.00 0.00 H new ATOM 8 N PHE A 2 1.926 -2.330 -1.894 1.00 0.00 N ATOM 9 CA PHE A 2 2.556 -3.644 -1.951 1.00 0.00 C ATOM 10 C PHE A 2 2.502 -4.211 -3.367 1.00 0.00 C ATOM 11 O PHE A 2 3.477 -4.785 -3.854 1.00 0.00 O ATOM 12 CB PHE A 2 1.869 -4.604 -0.978 1.00 0.00 C ATOM 13 CG PHE A 2 0.370 -4.502 -0.993 1.00 0.00 C ATOM 14 CD1 PHE A 2 -0.387 -5.339 -1.796 1.00 0.00 C ATOM 15 CD2 PHE A 2 -0.281 -3.569 -0.203 1.00 0.00 C ATOM 16 CE1 PHE A 2 -1.766 -5.248 -1.812 1.00 0.00 C ATOM 17 CE2 PHE A 2 -1.660 -3.473 -0.214 1.00 0.00 C ATOM 18 CZ PHE A 2 -2.403 -4.313 -1.020 1.00 0.00 C ATOM 0 H PHE A 2 1.185 -2.187 -2.580 1.00 0.00 H new ATOM 0 HA PHE A 2 3.601 -3.532 -1.663 1.00 0.00 H new ATOM 0 HB2 PHE A 2 2.158 -5.626 -1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.229 -4.405 0.031 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.106 -6.072 -2.417 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.295 -2.909 0.429 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -2.344 -5.907 -2.443 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.156 -2.742 0.407 1.00 0.00 H new ATOM 0 HZ PHE A 2 -3.480 -4.239 -1.031 1.00 0.00 H new ATOM 28 N ILE A 3 1.357 -4.048 -4.020 1.00 0.00 N ATOM 29 CA ILE A 3 1.177 -4.543 -5.379 1.00 0.00 C ATOM 30 C ILE A 3 2.303 -4.069 -6.291 1.00 0.00 C ATOM 31 O ILE A 3 2.975 -4.874 -6.936 1.00 0.00 O ATOM 32 CB ILE A 3 -0.172 -4.089 -5.969 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.326 -4.564 -5.085 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.333 -4.614 -7.388 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.690 -4.167 -5.606 1.00 0.00 C ATOM 0 H ILE A 3 0.540 -3.577 -3.630 1.00 0.00 H new ATOM 0 HA ILE A 3 1.192 -5.631 -5.323 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.189 -3.000 -6.002 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.282 -5.649 -4.996 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.196 -4.157 -4.082 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.291 -4.285 -7.791 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.474 -4.230 -8.012 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.298 -5.703 -7.379 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.460 -4.537 -4.929 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.754 -3.081 -5.668 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.840 -4.597 -6.596 1.00 0.00 H new ATOM 47 N VAL A 4 2.506 -2.756 -6.339 1.00 0.00 N ATOM 48 CA VAL A 4 3.554 -2.174 -7.170 1.00 0.00 C ATOM 49 C VAL A 4 4.900 -2.837 -6.901 1.00 0.00 C ATOM 50 O VAL A 4 5.708 -3.019 -7.811 1.00 0.00 O ATOM 51 CB VAL A 4 3.683 -0.658 -6.930 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.795 -0.075 -7.788 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.360 0.040 -7.209 1.00 0.00 C ATOM 0 H VAL A 4 1.959 -2.075 -5.812 1.00 0.00 H new ATOM 0 HA VAL A 4 3.268 -2.347 -8.208 1.00 0.00 H new ATOM 0 HB VAL A 4 3.940 -0.493 -5.884 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.872 0.997 -7.605 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.740 -0.555 -7.534 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.571 -0.249 -8.841 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.469 1.110 -7.034 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.070 -0.131 -8.246 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.591 -0.359 -6.547 1.00 0.00 H new ATOM 63 N LYS A 5 5.135 -3.197 -5.643 1.00 0.00 N ATOM 64 CA LYS A 5 6.383 -3.841 -5.252 1.00 0.00 C ATOM 65 C LYS A 5 6.520 -5.209 -5.915 1.00 0.00 C ATOM 66 O LYS A 5 7.465 -5.453 -6.665 1.00 0.00 O ATOM 67 CB LYS A 5 6.449 -3.991 -3.731 1.00 0.00 C ATOM 68 CG LYS A 5 7.468 -3.076 -3.073 1.00 0.00 C ATOM 69 CD LYS A 5 8.179 -3.769 -1.923 1.00 0.00 C ATOM 70 CE LYS A 5 7.974 -3.024 -0.612 1.00 0.00 C ATOM 71 NZ LYS A 5 9.044 -2.016 -0.374 1.00 0.00 N ATOM 0 H LYS A 5 4.477 -3.053 -4.877 1.00 0.00 H new ATOM 0 HA LYS A 5 7.208 -3.211 -5.585 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.464 -3.786 -3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.691 -5.025 -3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.200 -2.753 -3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.969 -2.179 -2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.807 -4.789 -1.825 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.245 -3.838 -2.141 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.004 -2.528 -0.624 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.957 -3.737 0.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.869 -1.530 0.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.968 -2.492 -0.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.044 -1.321 -1.147 1.00 0.00 H new ATOM 85 N ARG A 6 5.571 -6.095 -5.632 1.00 0.00 N ATOM 86 CA ARG A 6 5.587 -7.438 -6.201 1.00 0.00 C ATOM 87 C ARG A 6 5.641 -7.382 -7.725 1.00 0.00 C ATOM 88 O ARG A 6 6.464 -8.049 -8.352 1.00 0.00 O ATOM 89 CB ARG A 6 4.350 -8.219 -5.753 1.00 0.00 C ATOM 90 CG ARG A 6 4.425 -8.704 -4.314 1.00 0.00 C ATOM 91 CD ARG A 6 3.307 -8.113 -3.468 1.00 0.00 C ATOM 92 NE ARG A 6 3.585 -8.226 -2.039 1.00 0.00 N ATOM 93 CZ ARG A 6 2.646 -8.165 -1.101 1.00 0.00 C ATOM 94 NH1 ARG A 6 1.376 -7.992 -1.440 1.00 0.00 N ATOM 95 NH2 ARG A 6 2.978 -8.276 0.179 1.00 0.00 N ATOM 0 H ARG A 6 4.782 -5.908 -5.013 1.00 0.00 H new ATOM 0 HA ARG A 6 6.481 -7.947 -5.841 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.470 -7.587 -5.869 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.215 -9.078 -6.411 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.363 -9.792 -4.292 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.390 -8.431 -3.887 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.171 -7.064 -3.729 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.371 -8.623 -3.697 1.00 0.00 H new ATOM 0 HE ARG A 6 4.553 -8.359 -1.745 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.118 -7.905 -2.423 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.657 -7.946 -0.718 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.954 -8.408 0.443 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.257 -8.229 0.899 1.00 0.00 H new ATOM 109 N PHE A 7 4.758 -6.582 -8.315 1.00 0.00 N ATOM 110 CA PHE A 7 4.704 -6.440 -9.765 1.00 0.00 C ATOM 111 C PHE A 7 6.085 -6.121 -10.332 1.00 0.00 C ATOM 112 O PHE A 7 6.565 -6.794 -11.244 1.00 0.00 O ATOM 113 CB PHE A 7 3.714 -5.342 -10.155 1.00 0.00 C ATOM 114 CG PHE A 7 3.054 -5.573 -11.484 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.284 -6.704 -11.703 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.206 -4.660 -12.516 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.676 -6.919 -12.925 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.599 -4.870 -13.740 1.00 0.00 C ATOM 119 CZ PHE A 7 1.834 -6.002 -13.945 1.00 0.00 C ATOM 0 H PHE A 7 4.070 -6.022 -7.811 1.00 0.00 H new ATOM 0 HA PHE A 7 4.368 -7.388 -10.185 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.946 -5.267 -9.385 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.236 -4.385 -10.179 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.158 -7.426 -10.910 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.805 -3.775 -12.362 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.077 -7.804 -13.082 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.723 -4.150 -14.535 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.361 -6.169 -14.901 1.00 0.00 H new ATOM 129 N LYS A 8 6.717 -5.088 -9.785 1.00 0.00 N ATOM 130 CA LYS A 8 8.043 -4.678 -10.233 1.00 0.00 C ATOM 131 C LYS A 8 9.031 -5.836 -10.141 1.00 0.00 C ATOM 132 O LYS A 8 9.918 -5.975 -10.984 1.00 0.00 O ATOM 133 CB LYS A 8 8.544 -3.498 -9.397 1.00 0.00 C ATOM 134 CG LYS A 8 7.993 -2.156 -9.848 1.00 0.00 C ATOM 135 CD LYS A 8 8.825 -1.560 -10.970 1.00 0.00 C ATOM 136 CE LYS A 8 9.182 -0.108 -10.690 1.00 0.00 C ATOM 137 NZ LYS A 8 10.034 0.030 -9.477 1.00 0.00 N ATOM 0 H LYS A 8 6.332 -4.519 -9.031 1.00 0.00 H new ATOM 0 HA LYS A 8 7.968 -4.370 -11.276 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.272 -3.661 -8.354 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.633 -3.468 -9.442 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.963 -2.279 -10.183 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.973 -1.467 -9.003 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.738 -2.142 -11.096 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.273 -1.626 -11.908 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.705 0.310 -11.550 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.268 0.472 -10.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.593 0.905 -9.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.430 0.068 -8.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.675 -0.786 -9.408 1.00 0.00 H new ATOM 151 N ILE A 9 8.872 -6.664 -9.115 1.00 0.00 N ATOM 152 CA ILE A 9 9.749 -7.811 -8.915 1.00 0.00 C ATOM 153 C ILE A 9 9.509 -8.877 -9.978 1.00 0.00 C ATOM 154 O ILE A 9 10.441 -9.321 -10.650 1.00 0.00 O ATOM 155 CB ILE A 9 9.550 -8.436 -7.522 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.852 -7.408 -6.430 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.435 -9.663 -7.361 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.144 -7.690 -5.123 1.00 0.00 C ATOM 0 H ILE A 9 8.143 -6.562 -8.408 1.00 0.00 H new ATOM 0 HA ILE A 9 10.772 -7.444 -8.996 1.00 0.00 H new ATOM 0 HB ILE A 9 8.510 -8.747 -7.425 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.927 -7.383 -6.253 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.564 -6.418 -6.784 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.283 -10.094 -6.371 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.177 -10.400 -8.121 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.480 -9.375 -7.475 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.404 -6.922 -4.395 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.066 -7.686 -5.285 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.451 -8.666 -4.746 1.00 0.00 H new ATOM 170 N LEU A 10 8.253 -9.284 -10.127 1.00 0.00 N ATOM 171 CA LEU A 10 7.889 -10.298 -11.110 1.00 0.00 C ATOM 172 C LEU A 10 8.428 -9.937 -12.491 1.00 0.00 C ATOM 173 O LEU A 10 9.044 -10.763 -13.164 1.00 0.00 O ATOM 174 CB LEU A 10 6.368 -10.456 -11.170 1.00 0.00 C ATOM 175 CG LEU A 10 5.754 -11.422 -10.156 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.847 -10.851 -8.750 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.307 -11.725 -10.517 1.00 0.00 C ATOM 0 H LEU A 10 7.470 -8.927 -9.580 1.00 0.00 H new ATOM 0 HA LEU A 10 8.335 -11.243 -10.802 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.915 -9.475 -11.028 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.097 -10.791 -12.171 1.00 0.00 H new ATOM 0 HG LEU A 10 6.317 -12.355 -10.184 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.405 -11.552 -8.042 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.893 -10.687 -8.492 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.309 -9.904 -8.706 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.886 -12.414 -9.785 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.731 -10.800 -10.518 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.266 -12.179 -11.507 1.00 0.00 H new ATOM 189 N VAL A 11 8.194 -8.696 -12.906 1.00 0.00 N ATOM 190 CA VAL A 11 8.658 -8.223 -14.204 1.00 0.00 C ATOM 191 C VAL A 11 10.175 -8.070 -14.223 1.00 0.00 C ATOM 192 O VAL A 11 10.787 -7.726 -13.211 1.00 0.00 O ATOM 193 CB VAL A 11 8.012 -6.875 -14.575 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.496 -6.993 -14.581 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.467 -5.785 -13.617 1.00 0.00 C ATOM 0 H VAL A 11 7.685 -8.000 -12.361 1.00 0.00 H new ATOM 0 HA VAL A 11 8.362 -8.973 -14.938 1.00 0.00 H new ATOM 0 HB VAL A 11 8.335 -6.601 -15.580 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.057 -6.031 -14.845 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.192 -7.743 -15.311 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.150 -7.290 -13.591 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.001 -4.839 -13.894 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.176 -6.049 -12.600 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.551 -5.684 -13.669 1.00 0.00 H new TER 205 VAL A 11