USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 LEU N :NH3+ 176:sc= -1.45 (180deg=-1.83) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.025 -5.830 1.485 1.00 0.00 N ATOM 2 CA LEU A 1 -4.645 -5.832 0.128 1.00 0.00 C ATOM 3 C LEU A 1 -3.572 -5.553 -0.922 1.00 0.00 C ATOM 4 O LEU A 1 -3.541 -4.489 -1.541 1.00 0.00 O ATOM 5 CB LEU A 1 -5.736 -4.754 0.056 1.00 0.00 C ATOM 6 CG LEU A 1 -5.166 -3.408 0.510 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.810 -2.280 -0.299 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.465 -3.202 1.997 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.765 -5.952 2.205 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.341 -6.610 1.555 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.536 -4.926 1.642 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.093 -6.807 -0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -6.114 -4.674 -0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.579 -5.034 0.688 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.088 -3.400 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.403 -1.322 0.025 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.598 -2.425 -1.358 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.888 -2.289 -0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.059 -2.243 2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.543 -3.212 2.156 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.006 -4.004 2.575 1.00 0.00 H new ATOM 22 N GLY A 2 -2.690 -6.530 -1.117 1.00 0.00 N ATOM 23 CA GLY A 2 -1.614 -6.391 -2.095 1.00 0.00 C ATOM 24 C GLY A 2 -0.598 -5.346 -1.646 1.00 0.00 C ATOM 25 O GLY A 2 -0.813 -4.629 -0.668 1.00 0.00 O ATOM 0 H GLY A 2 -2.698 -7.419 -0.616 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.117 -7.351 -2.233 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.031 -6.107 -3.061 1.00 0.00 H new ATOM 29 N ALA A 3 0.511 -5.267 -2.377 1.00 0.00 N ATOM 30 CA ALA A 3 1.566 -4.306 -2.054 1.00 0.00 C ATOM 31 C ALA A 3 2.145 -4.584 -0.670 1.00 0.00 C ATOM 32 O ALA A 3 1.471 -5.125 0.206 1.00 0.00 O ATOM 33 CB ALA A 3 1.023 -2.874 -2.093 1.00 0.00 C ATOM 0 H ALA A 3 0.703 -5.851 -3.191 1.00 0.00 H new ATOM 0 HA ALA A 3 2.353 -4.414 -2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.823 -2.175 -1.850 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.642 -2.657 -3.091 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.217 -2.770 -1.366 1.00 0.00 H new ATOM 39 N SER A 4 3.407 -4.206 -0.487 1.00 0.00 N ATOM 40 CA SER A 4 4.083 -4.413 0.792 1.00 0.00 C ATOM 41 C SER A 4 5.077 -3.293 1.056 1.00 0.00 C ATOM 42 O SER A 4 5.697 -2.755 0.138 1.00 0.00 O ATOM 43 CB SER A 4 4.822 -5.752 0.799 1.00 0.00 C ATOM 44 OG SER A 4 5.383 -5.987 -0.486 1.00 0.00 O ATOM 0 H SER A 4 3.980 -3.758 -1.202 1.00 0.00 H new ATOM 0 HA SER A 4 3.325 -4.416 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.607 -5.743 1.555 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.136 -6.557 1.062 1.00 0.00 H new ATOM 0 HG SER A 4 5.859 -6.844 -0.484 1.00 0.00 H new ATOM 50 N TRP A 5 5.211 -2.946 2.330 1.00 0.00 N ATOM 51 CA TRP A 5 6.122 -1.885 2.734 1.00 0.00 C ATOM 52 C TRP A 5 7.572 -2.332 2.569 1.00 0.00 C ATOM 53 O TRP A 5 7.969 -3.401 3.032 1.00 0.00 O ATOM 54 CB TRP A 5 5.859 -1.507 4.189 1.00 0.00 C ATOM 55 CG TRP A 5 6.047 -0.033 4.369 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.287 0.928 3.794 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.046 0.657 5.163 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.760 2.168 4.192 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.846 2.051 5.039 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.095 0.207 5.973 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.665 2.968 5.701 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.922 1.123 6.643 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.706 2.501 6.508 1.00 0.00 C ATOM 0 H TRP A 5 4.702 -3.383 3.098 1.00 0.00 H new ATOM 0 HA TRP A 5 5.952 -1.017 2.097 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.845 -1.791 4.471 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.537 -2.053 4.845 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.450 0.757 3.134 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.357 3.057 3.897 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.270 -0.853 6.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.495 4.029 5.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.728 0.764 7.265 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.343 3.201 7.027 1.00 0.00 H new ATOM 74 N HIS A 6 8.347 -1.496 1.886 1.00 0.00 N ATOM 75 CA HIS A 6 9.757 -1.797 1.630 1.00 0.00 C ATOM 76 C HIS A 6 10.685 -0.755 2.271 1.00 0.00 C ATOM 77 O HIS A 6 11.887 -0.989 2.392 1.00 0.00 O ATOM 78 CB HIS A 6 10.012 -1.823 0.115 1.00 0.00 C ATOM 79 CG HIS A 6 10.344 -3.223 -0.332 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.576 -3.551 -0.879 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.617 -4.387 -0.320 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.553 -4.864 -1.172 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.382 -5.423 -0.851 1.00 0.00 N ATOM 0 H HIS A 6 8.027 -0.608 1.500 1.00 0.00 H new ATOM 0 HA HIS A 6 9.973 -2.770 2.072 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.131 -1.463 -0.416 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.832 -1.149 -0.135 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.605 -4.485 0.046 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.380 -5.401 -1.613 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.108 -6.398 -0.969 1.00 0.00 H new ATOM 91 N ARG A 7 10.117 0.398 2.658 1.00 0.00 N ATOM 92 CA ARG A 7 10.885 1.499 3.272 1.00 0.00 C ATOM 93 C ARG A 7 11.526 2.361 2.187 1.00 0.00 C ATOM 94 O ARG A 7 11.893 1.852 1.129 1.00 0.00 O ATOM 95 CB ARG A 7 12.006 1.008 4.209 1.00 0.00 C ATOM 96 CG ARG A 7 11.470 -0.062 5.158 1.00 0.00 C ATOM 97 CD ARG A 7 12.515 -1.169 5.342 1.00 0.00 C ATOM 98 NE ARG A 7 12.140 -2.362 4.580 1.00 0.00 N ATOM 99 CZ ARG A 7 11.193 -3.212 5.006 1.00 0.00 C ATOM 100 NH1 ARG A 7 10.554 -3.008 6.134 1.00 0.00 N ATOM 101 NH2 ARG A 7 10.902 -4.260 4.285 1.00 0.00 N ATOM 0 H ARG A 7 9.121 0.595 2.557 1.00 0.00 H new ATOM 0 HA ARG A 7 10.169 2.070 3.864 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.830 0.603 3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.404 1.846 4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.227 0.384 6.122 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.547 -0.484 4.760 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.492 -0.813 5.014 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.606 -1.419 6.399 1.00 0.00 H new ATOM 0 HE ARG A 7 12.614 -2.553 3.697 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.774 -2.191 6.704 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.837 -3.666 6.440 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.393 -4.427 3.407 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.184 -4.912 4.600 1.00 0.00 H new ATOM 115 N PRO A 8 11.689 3.671 2.431 1.00 0.00 N ATOM 116 CA PRO A 8 12.315 4.570 1.448 1.00 0.00 C ATOM 117 C PRO A 8 13.840 4.536 1.507 1.00 0.00 C ATOM 118 O PRO A 8 14.499 5.572 1.601 1.00 0.00 O ATOM 119 CB PRO A 8 11.791 5.931 1.870 1.00 0.00 C ATOM 120 CG PRO A 8 11.421 5.832 3.347 1.00 0.00 C ATOM 121 CD PRO A 8 11.259 4.345 3.681 1.00 0.00 C ATOM 0 HA PRO A 8 12.076 4.295 0.421 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.547 6.700 1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.923 6.211 1.274 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.196 6.282 3.968 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.497 6.373 3.548 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.877 4.053 4.530 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.229 4.099 3.938 1.00 0.00 H new ATOM 129 N ASP A 9 14.389 3.327 1.449 1.00 0.00 N ATOM 130 CA ASP A 9 15.841 3.138 1.491 1.00 0.00 C ATOM 131 C ASP A 9 16.392 3.526 2.860 1.00 0.00 C ATOM 132 O ASP A 9 16.001 4.539 3.441 1.00 0.00 O ATOM 133 CB ASP A 9 16.537 3.978 0.415 1.00 0.00 C ATOM 134 CG ASP A 9 17.841 3.303 0.006 1.00 0.00 C ATOM 135 OD1 ASP A 9 18.585 2.910 0.891 1.00 0.00 O ATOM 136 OD2 ASP A 9 18.078 3.186 -1.185 1.00 0.00 O ATOM 0 H ASP A 9 13.854 2.462 1.373 1.00 0.00 H new ATOM 0 HA ASP A 9 16.040 2.083 1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.886 4.090 -0.452 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.737 4.980 0.794 1.00 0.00 H new ATOM 141 N LYS A 10 17.306 2.704 3.366 1.00 0.00 N ATOM 142 CA LYS A 10 17.914 2.959 4.668 1.00 0.00 C ATOM 143 C LYS A 10 19.023 3.999 4.544 1.00 0.00 C ATOM 144 O LYS A 10 19.099 4.633 3.504 1.00 0.00 O ATOM 145 CB LYS A 10 18.502 1.667 5.243 1.00 0.00 C ATOM 146 CG LYS A 10 17.418 0.584 5.293 1.00 0.00 C ATOM 147 CD LYS A 10 18.021 -0.766 4.895 1.00 0.00 C ATOM 148 CE LYS A 10 16.973 -1.595 4.147 1.00 0.00 C ATOM 149 NZ LYS A 10 17.565 -2.905 3.750 1.00 0.00 N ATOM 150 OXT LYS A 10 19.779 4.146 5.490 1.00 0.00 O ATOM 0 H LYS A 10 17.640 1.861 2.899 1.00 0.00 H new ATOM 0 HA LYS A 10 17.139 3.335 5.336 1.00 0.00 H new ATOM 0 HB2 LYS A 10 19.337 1.331 4.629 1.00 0.00 H new ATOM 0 HB3 LYS A 10 18.895 1.848 6.243 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.996 0.524 6.296 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.601 0.842 4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 10 18.897 -0.613 4.264 1.00 0.00 H new ATOM 0 HD3 LYS A 10 18.357 -1.302 5.783 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.101 -1.755 4.781 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.630 -1.056 3.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.853 -3.468 3.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 18.384 -2.742 3.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 17.871 -3.420 4.600 1.00 0.00 H new TER 164 LYS A 10