USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 VAL N :NH3+ -177:sc= -0.483 (180deg=-0.496) USER MOD Single : A 9 HIS : no HE2:sc= 1.01 K(o=1,f=-3.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.327 3.784 6.050 1.00 0.00 N ATOM 2 CA VAL A 1 5.431 2.785 6.603 1.00 0.00 C ATOM 3 C VAL A 1 4.789 2.012 5.448 1.00 0.00 C ATOM 4 O VAL A 1 4.924 2.406 4.289 1.00 0.00 O ATOM 5 CB VAL A 1 4.381 3.443 7.519 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.053 4.067 8.750 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.552 4.510 6.790 1.00 0.00 C ATOM 0 H1 VAL A 1 6.810 4.284 6.824 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.033 3.320 5.444 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.781 4.466 5.485 1.00 0.00 H new ATOM 0 HA VAL A 1 5.987 2.083 7.225 1.00 0.00 H new ATOM 0 HB VAL A 1 3.701 2.651 7.833 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.295 4.527 9.384 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.575 3.292 9.311 1.00 0.00 H new ATOM 0 HG13 VAL A 1 5.767 4.826 8.429 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.827 4.942 7.480 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.213 5.294 6.420 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.026 4.053 5.952 1.00 0.00 H new ATOM 17 N CYS A 2 4.106 0.908 5.760 1.00 0.00 N ATOM 18 CA CYS A 2 3.351 0.155 4.766 1.00 0.00 C ATOM 19 C CYS A 2 2.076 0.919 4.413 1.00 0.00 C ATOM 20 O CYS A 2 1.668 1.815 5.152 1.00 0.00 O ATOM 21 CB CYS A 2 2.987 -1.220 5.325 1.00 0.00 C ATOM 22 SG CYS A 2 2.764 -2.517 4.099 1.00 0.00 S ATOM 0 H CYS A 2 4.063 0.517 6.701 1.00 0.00 H new ATOM 0 HA CYS A 2 3.959 0.027 3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.768 -1.530 6.019 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.067 -1.127 5.902 1.00 0.00 H new ATOM 26 N CYS A 3 1.420 0.553 3.313 1.00 0.00 N ATOM 27 CA CYS A 3 0.165 1.186 2.933 1.00 0.00 C ATOM 28 C CYS A 3 -0.987 0.407 3.561 1.00 0.00 C ATOM 29 O CYS A 3 -1.047 -0.802 3.347 1.00 0.00 O ATOM 30 CB CYS A 3 0.006 1.238 1.417 1.00 0.00 C ATOM 31 SG CYS A 3 1.067 2.449 0.606 1.00 0.00 S ATOM 0 H CYS A 3 1.738 -0.176 2.674 1.00 0.00 H new ATOM 0 HA CYS A 3 0.162 2.214 3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.219 0.251 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.033 1.464 1.179 1.00 0.00 H new ATOM 35 N PRO A 4 -1.891 1.054 4.316 1.00 0.00 N ATOM 36 CA PRO A 4 -3.048 0.393 4.903 1.00 0.00 C ATOM 37 C PRO A 4 -4.047 0.006 3.812 1.00 0.00 C ATOM 38 O PRO A 4 -3.896 0.407 2.661 1.00 0.00 O ATOM 39 CB PRO A 4 -3.660 1.424 5.855 1.00 0.00 C ATOM 40 CG PRO A 4 -3.287 2.760 5.215 1.00 0.00 C ATOM 41 CD PRO A 4 -1.914 2.481 4.603 1.00 0.00 C ATOM 0 HA PRO A 4 -2.776 -0.526 5.423 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.740 1.305 5.936 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.253 1.333 6.862 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.012 3.061 4.458 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.244 3.562 5.952 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.765 3.065 3.695 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.115 2.754 5.293 1.00 0.00 H new ATOM 46 N PHE A 5 -5.105 -0.721 4.184 1.00 0.00 N ATOM 47 CA PHE A 5 -6.192 -1.078 3.276 1.00 0.00 C ATOM 48 C PHE A 5 -6.705 0.162 2.544 1.00 0.00 C ATOM 49 O PHE A 5 -6.760 0.194 1.317 1.00 0.00 O ATOM 50 CB PHE A 5 -7.331 -1.765 4.050 1.00 0.00 C ATOM 51 CG PHE A 5 -6.856 -2.781 5.069 1.00 0.00 C ATOM 52 CD1 PHE A 5 -6.220 -3.956 4.630 1.00 0.00 C ATOM 53 CD2 PHE A 5 -6.856 -2.455 6.440 1.00 0.00 C ATOM 54 CE1 PHE A 5 -5.565 -4.788 5.553 1.00 0.00 C ATOM 55 CE2 PHE A 5 -6.185 -3.279 7.359 1.00 0.00 C ATOM 56 CZ PHE A 5 -5.529 -4.438 6.913 1.00 0.00 C ATOM 0 H PHE A 5 -5.229 -1.079 5.131 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.811 -1.779 2.533 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.922 -1.004 4.559 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.993 -2.260 3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.235 -4.219 3.583 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.372 -1.571 6.784 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.089 -5.697 5.217 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.174 -3.021 8.408 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.996 -5.061 7.616 1.00 0.00 H new ATOM 65 N GLY A 6 -7.038 1.209 3.305 1.00 0.00 N ATOM 66 CA GLY A 6 -7.437 2.497 2.759 1.00 0.00 C ATOM 67 C GLY A 6 -6.211 3.292 2.314 1.00 0.00 C ATOM 68 O GLY A 6 -5.969 4.388 2.814 1.00 0.00 O ATOM 0 H GLY A 6 -7.036 1.180 4.325 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.108 2.348 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.991 3.061 3.509 1.00 0.00 H new ATOM 72 N GLY A 7 -5.426 2.736 1.390 1.00 0.00 N ATOM 73 CA GLY A 7 -4.222 3.376 0.886 1.00 0.00 C ATOM 74 C GLY A 7 -3.591 2.567 -0.243 1.00 0.00 C ATOM 75 O GLY A 7 -3.240 3.120 -1.285 1.00 0.00 O ATOM 0 H GLY A 7 -5.613 1.825 0.972 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.463 4.377 0.527 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.504 3.493 1.697 1.00 0.00 H new ATOM 79 N CYS A 8 -3.424 1.259 -0.033 1.00 0.00 N ATOM 80 CA CYS A 8 -2.737 0.385 -0.969 1.00 0.00 C ATOM 81 C CYS A 8 -3.386 0.418 -2.352 1.00 0.00 C ATOM 82 O CYS A 8 -4.593 0.234 -2.487 1.00 0.00 O ATOM 83 CB CYS A 8 -2.677 -1.052 -0.447 1.00 0.00 C ATOM 84 SG CYS A 8 -2.060 -2.179 -1.722 1.00 0.00 S ATOM 0 H CYS A 8 -3.767 0.779 0.799 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.718 0.760 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.029 -1.098 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.670 -1.368 -0.126 1.00 0.00 H new ATOM 88 N HIS A 9 -2.560 0.646 -3.372 1.00 0.00 N ATOM 89 CA HIS A 9 -2.844 0.424 -4.771 1.00 0.00 C ATOM 90 C HIS A 9 -1.602 -0.294 -5.300 1.00 0.00 C ATOM 91 O HIS A 9 -0.625 -0.426 -4.562 1.00 0.00 O ATOM 92 CB HIS A 9 -3.045 1.775 -5.465 1.00 0.00 C ATOM 93 CG HIS A 9 -4.291 2.503 -5.021 1.00 0.00 C ATOM 94 ND1 HIS A 9 -4.491 3.102 -3.798 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.439 2.665 -5.751 1.00 0.00 C ATOM 96 CE1 HIS A 9 -5.736 3.607 -3.793 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.350 3.375 -4.964 1.00 0.00 N ATOM 0 H HIS A 9 -1.620 1.013 -3.224 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.748 -0.159 -4.946 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.177 2.406 -5.272 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.091 1.617 -6.543 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.817 3.153 -3.034 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.610 2.308 -6.756 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.182 4.129 -2.960 1.00 0.00 H new ATOM 104 N GLU A 10 -1.603 -0.712 -6.565 1.00 0.00 N ATOM 105 CA GLU A 10 -0.489 -1.437 -7.171 1.00 0.00 C ATOM 106 C GLU A 10 0.839 -0.691 -7.033 1.00 0.00 C ATOM 107 O GLU A 10 1.902 -1.298 -6.938 1.00 0.00 O ATOM 108 CB GLU A 10 -0.793 -1.695 -8.653 1.00 0.00 C ATOM 109 CG GLU A 10 -2.175 -2.319 -8.884 1.00 0.00 C ATOM 110 CD GLU A 10 -2.366 -2.659 -10.357 1.00 0.00 C ATOM 111 OE1 GLU A 10 -2.422 -1.692 -11.146 1.00 0.00 O ATOM 112 OE2 GLU A 10 -2.437 -3.868 -10.659 1.00 0.00 O ATOM 0 H GLU A 10 -2.384 -0.555 -7.203 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.382 -2.382 -6.638 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.730 -0.754 -9.200 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.030 -2.355 -9.065 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.279 -3.220 -8.280 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.952 -1.627 -8.561 1.00 0.00 H new ATOM 117 N LEU A 11 0.762 0.640 -7.021 1.00 0.00 N ATOM 118 CA LEU A 11 1.903 1.531 -6.855 1.00 0.00 C ATOM 119 C LEU A 11 2.683 1.176 -5.577 1.00 0.00 C ATOM 120 O LEU A 11 3.912 1.225 -5.548 1.00 0.00 O ATOM 121 CB LEU A 11 1.377 2.979 -6.817 1.00 0.00 C ATOM 122 CG LEU A 11 2.325 4.040 -7.401 1.00 0.00 C ATOM 123 CD1 LEU A 11 1.626 5.404 -7.351 1.00 0.00 C ATOM 124 CD2 LEU A 11 3.662 4.135 -6.658 1.00 0.00 C ATOM 0 H LEU A 11 -0.121 1.138 -7.130 1.00 0.00 H new ATOM 0 HA LEU A 11 2.597 1.421 -7.688 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.434 3.020 -7.362 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.159 3.241 -5.782 1.00 0.00 H new ATOM 0 HG LEU A 11 2.553 3.742 -8.424 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.287 6.167 -7.762 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.708 5.364 -7.938 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.385 5.652 -6.317 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.282 4.902 -7.122 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.481 4.396 -5.615 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.175 3.175 -6.708 1.00 0.00 H new ATOM 135 N CYS A 12 1.964 0.846 -4.501 1.00 0.00 N ATOM 136 CA CYS A 12 2.545 0.698 -3.176 1.00 0.00 C ATOM 137 C CYS A 12 2.901 -0.756 -2.897 1.00 0.00 C ATOM 138 O CYS A 12 2.073 -1.525 -2.420 1.00 0.00 O ATOM 139 CB CYS A 12 1.603 1.244 -2.110 1.00 0.00 C ATOM 140 SG CYS A 12 2.391 1.283 -0.486 1.00 0.00 S ATOM 0 H CYS A 12 0.959 0.675 -4.531 1.00 0.00 H new ATOM 0 HA CYS A 12 3.466 1.280 -3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.285 2.250 -2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.706 0.627 -2.065 1.00 0.00 H new ATOM 144 N TYR A 13 4.154 -1.113 -3.172 1.00 0.00 N ATOM 145 CA TYR A 13 4.725 -2.427 -3.044 1.00 0.00 C ATOM 146 C TYR A 13 4.369 -3.128 -1.730 1.00 0.00 C ATOM 147 O TYR A 13 4.069 -4.317 -1.735 1.00 0.00 O ATOM 148 CB TYR A 13 6.233 -2.214 -3.175 1.00 0.00 C ATOM 149 CG TYR A 13 6.707 -1.820 -4.562 1.00 0.00 C ATOM 150 CD1 TYR A 13 6.947 -2.815 -5.528 1.00 0.00 C ATOM 151 CD2 TYR A 13 6.915 -0.466 -4.890 1.00 0.00 C ATOM 152 CE1 TYR A 13 7.395 -2.459 -6.811 1.00 0.00 C ATOM 153 CE2 TYR A 13 7.344 -0.110 -6.180 1.00 0.00 C ATOM 154 CZ TYR A 13 7.581 -1.108 -7.141 1.00 0.00 C ATOM 155 OH TYR A 13 8.016 -0.772 -8.388 1.00 0.00 O ATOM 0 H TYR A 13 4.834 -0.434 -3.513 1.00 0.00 H new ATOM 0 HA TYR A 13 4.325 -3.093 -3.809 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.538 -1.441 -2.470 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.741 -3.132 -2.881 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.786 -3.854 -5.282 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.744 0.300 -4.148 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.596 -3.226 -7.544 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.491 0.930 -6.433 1.00 0.00 H new ATOM 0 HH TYR A 13 8.092 0.203 -8.456 1.00 0.00 H new ATOM 164 N CYS A 14 4.460 -2.415 -0.601 1.00 0.00 N ATOM 165 CA CYS A 14 4.342 -3.042 0.712 1.00 0.00 C ATOM 166 C CYS A 14 2.944 -3.613 0.963 1.00 0.00 C ATOM 167 O CYS A 14 2.807 -4.804 1.221 1.00 0.00 O ATOM 168 CB CYS A 14 4.779 -2.075 1.812 1.00 0.00 C ATOM 169 SG CYS A 14 4.710 -2.844 3.444 1.00 0.00 S ATOM 0 H CYS A 14 4.614 -1.407 -0.575 1.00 0.00 H new ATOM 0 HA CYS A 14 5.019 -3.896 0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.795 -1.733 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.138 -1.194 1.798 1.00 0.00 H new ATOM 173 N CYS A 15 1.918 -2.758 0.884 1.00 0.00 N ATOM 174 CA CYS A 15 0.504 -3.137 0.871 1.00 0.00 C ATOM 175 C CYS A 15 0.097 -4.054 2.036 1.00 0.00 C ATOM 176 O CYS A 15 -0.005 -5.267 1.867 1.00 0.00 O ATOM 177 CB CYS A 15 0.171 -3.791 -0.468 1.00 0.00 C ATOM 178 SG CYS A 15 -1.601 -3.968 -0.761 1.00 0.00 S ATOM 0 H CYS A 15 2.056 -1.749 0.825 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.073 -2.222 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.607 -3.197 -1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.638 -4.775 -0.509 1.00 0.00 H new ATOM 182 N ASP A 16 -0.162 -3.458 3.208 1.00 0.00 N ATOM 183 CA ASP A 16 -0.433 -4.089 4.499 1.00 0.00 C ATOM 184 C ASP A 16 -0.222 -5.608 4.531 1.00 0.00 C ATOM 185 O ASP A 16 0.829 -6.076 4.970 1.00 0.00 O ATOM 186 CB ASP A 16 -1.838 -3.682 4.937 1.00 0.00 C ATOM 187 CG ASP A 16 -2.271 -4.425 6.193 1.00 0.00 C ATOM 188 OD1 ASP A 16 -2.554 -5.634 6.059 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.296 -3.776 7.258 1.00 0.00 O ATOM 0 H ASP A 16 -0.189 -2.441 3.279 1.00 0.00 H new ATOM 0 HA ASP A 16 0.308 -3.727 5.212 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.865 -2.608 5.121 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.544 -3.885 4.132 1.00 0.00 H new TER 193 ASP A 16