USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 90 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 CYS SG : rot -8:sc= -0.67 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0.0316 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.577 2.074 -3.838 1.00 0.00 N ATOM 2 CA CYS A 1 -1.827 2.632 -4.300 1.00 0.00 C ATOM 3 C CYS A 1 -2.750 1.489 -4.619 1.00 0.00 C ATOM 4 O CYS A 1 -3.140 1.297 -5.770 1.00 0.00 O ATOM 5 CB CYS A 1 -1.677 3.473 -5.604 1.00 0.00 C ATOM 6 SG CYS A 1 -0.745 5.031 -5.447 1.00 0.00 S ATOM 0 H3 CYS A 1 0.083 2.844 -3.609 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.202 3.287 -3.514 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.188 2.855 -6.357 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.674 3.705 -5.980 1.00 0.00 H new ATOM 11 N VAL A 2 -3.144 0.704 -3.591 1.00 0.00 N ATOM 12 CA VAL A 2 -4.184 -0.292 -3.712 1.00 0.00 C ATOM 13 C VAL A 2 -5.064 -0.054 -2.516 1.00 0.00 C ATOM 14 O VAL A 2 -4.940 0.974 -1.851 1.00 0.00 O ATOM 15 CB VAL A 2 -3.688 -1.738 -3.778 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.006 -1.973 -5.143 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.731 -2.047 -2.613 1.00 0.00 C ATOM 0 H VAL A 2 -2.735 0.759 -2.658 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.706 -0.181 -4.663 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.536 -2.417 -3.682 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.649 -3.001 -5.199 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.723 -1.794 -5.944 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.163 -1.290 -5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.393 -3.081 -2.684 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.870 -1.380 -2.663 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.251 -1.899 -1.666 1.00 0.00 H new ATOM 27 N TRP A 3 -5.995 -0.988 -2.215 1.00 0.00 N ATOM 28 CA TRP A 3 -6.817 -0.889 -1.042 1.00 0.00 C ATOM 29 C TRP A 3 -6.924 -2.275 -0.483 1.00 0.00 C ATOM 30 O TRP A 3 -6.967 -3.258 -1.223 1.00 0.00 O ATOM 31 CB TRP A 3 -8.221 -0.295 -1.326 1.00 0.00 C ATOM 32 CG TRP A 3 -9.015 0.064 -0.083 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.161 -0.506 0.396 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.631 1.074 0.868 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.529 0.086 1.583 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.600 1.058 1.896 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.554 1.956 0.907 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.505 1.928 2.979 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.455 2.826 2.002 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.417 2.812 3.023 1.00 0.00 C ATOM 0 H TRP A 3 -6.177 -1.813 -2.787 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.360 -0.198 -0.333 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.106 0.599 -1.939 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.794 -1.013 -1.913 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.701 -1.307 -0.088 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.350 -0.153 2.138 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.817 1.969 0.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.248 1.922 3.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.627 3.517 2.060 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.318 3.492 3.856 1.00 0.00 H new ATOM 51 N GLY A 4 -6.945 -2.366 0.869 1.00 0.00 N ATOM 52 CA GLY A 4 -7.032 -3.610 1.592 1.00 0.00 C ATOM 53 C GLY A 4 -5.659 -4.189 1.725 1.00 0.00 C ATOM 54 O GLY A 4 -5.426 -5.334 1.343 1.00 0.00 O ATOM 0 H GLY A 4 -6.900 -1.549 1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.468 -3.444 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.686 -4.306 1.067 1.00 0.00 H new ATOM 58 N GLY A 5 -4.717 -3.388 2.274 1.00 0.00 N ATOM 59 CA GLY A 5 -3.339 -3.771 2.414 1.00 0.00 C ATOM 60 C GLY A 5 -2.888 -3.361 3.774 1.00 0.00 C ATOM 61 O GLY A 5 -3.614 -2.702 4.518 1.00 0.00 O ATOM 0 H GLY A 5 -4.919 -2.453 2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.226 -4.847 2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.729 -3.291 1.649 1.00 0.00 H new ATOM 65 N ASP A 6 -1.655 -3.778 4.129 1.00 0.00 N ATOM 66 CA ASP A 6 -1.117 -3.651 5.461 1.00 0.00 C ATOM 67 C ASP A 6 -0.331 -2.376 5.572 1.00 0.00 C ATOM 68 O ASP A 6 -0.403 -1.693 6.592 1.00 0.00 O ATOM 69 CB ASP A 6 -0.169 -4.823 5.824 1.00 0.00 C ATOM 70 CG ASP A 6 -0.902 -6.156 5.657 1.00 0.00 C ATOM 71 OD1 ASP A 6 -1.897 -6.382 6.394 1.00 0.00 O ATOM 72 OD2 ASP A 6 -0.473 -6.961 4.788 1.00 0.00 O ATOM 0 H ASP A 6 -1.010 -4.217 3.472 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.965 -3.657 6.146 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.713 -4.800 5.184 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.179 -4.716 6.851 1.00 0.00 H new ATOM 77 N CYS A 7 0.457 -2.043 4.520 1.00 0.00 N ATOM 78 CA CYS A 7 1.424 -0.971 4.557 1.00 0.00 C ATOM 79 C CYS A 7 0.919 0.123 3.654 1.00 0.00 C ATOM 80 O CYS A 7 -0.272 0.427 3.679 1.00 0.00 O ATOM 81 CB CYS A 7 2.870 -1.443 4.227 1.00 0.00 C ATOM 82 SG CYS A 7 3.023 -2.406 2.689 1.00 0.00 S ATOM 0 H CYS A 7 0.422 -2.529 3.624 1.00 0.00 H new ATOM 0 HA CYS A 7 1.516 -0.584 5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.516 -0.568 4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.239 -2.047 5.056 1.00 0.00 H new ATOM 0 HG CYS A 7 1.839 -2.664 2.219 1.00 0.00 H new ATOM 87 N THR A 8 1.819 0.775 2.878 1.00 0.00 N ATOM 88 CA THR A 8 1.520 1.970 2.125 1.00 0.00 C ATOM 89 C THR A 8 2.272 1.820 0.827 1.00 0.00 C ATOM 90 O THR A 8 3.371 1.269 0.820 1.00 0.00 O ATOM 91 CB THR A 8 1.981 3.231 2.861 1.00 0.00 C ATOM 92 OG1 THR A 8 1.412 3.271 4.165 1.00 0.00 O ATOM 93 CG2 THR A 8 1.564 4.516 2.122 1.00 0.00 C ATOM 0 H THR A 8 2.784 0.462 2.771 1.00 0.00 H new ATOM 0 HA THR A 8 0.446 2.081 1.974 1.00 0.00 H new ATOM 0 HB THR A 8 3.069 3.187 2.911 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.714 4.080 4.629 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.912 5.386 2.680 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.007 4.523 1.126 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.478 4.550 2.037 1.00 0.00 H new ATOM 101 N ASP A 9 1.706 2.324 -0.308 1.00 0.00 N ATOM 102 CA ASP A 9 2.447 2.508 -1.541 1.00 0.00 C ATOM 103 C ASP A 9 3.029 3.895 -1.425 1.00 0.00 C ATOM 104 O ASP A 9 4.015 4.093 -0.715 1.00 0.00 O ATOM 105 CB ASP A 9 1.667 2.240 -2.888 1.00 0.00 C ATOM 106 CG ASP A 9 0.248 2.763 -3.017 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.152 3.738 -2.383 1.00 0.00 O ATOM 0 H ASP A 9 0.727 2.605 -0.369 1.00 0.00 H new ATOM 0 HA ASP A 9 3.213 1.738 -1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.253 2.667 -3.702 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.639 1.162 -3.047 1.00 0.00 H new ATOM 112 N PHE A 10 2.383 4.884 -2.071 1.00 0.00 N ATOM 113 CA PHE A 10 2.628 6.292 -1.922 1.00 0.00 C ATOM 114 C PHE A 10 1.757 6.759 -0.792 1.00 0.00 C ATOM 115 O PHE A 10 0.677 6.218 -0.560 1.00 0.00 O ATOM 116 CB PHE A 10 2.220 7.088 -3.182 1.00 0.00 C ATOM 117 CG PHE A 10 3.227 6.861 -4.274 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.349 7.702 -4.389 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.075 5.802 -5.186 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.297 7.490 -5.398 1.00 0.00 C ATOM 121 CE2 PHE A 10 4.022 5.588 -6.195 1.00 0.00 C ATOM 122 CZ PHE A 10 5.134 6.434 -6.303 1.00 0.00 C ATOM 0 H PHE A 10 1.640 4.689 -2.742 1.00 0.00 H new ATOM 0 HA PHE A 10 3.692 6.453 -1.748 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.231 6.776 -3.516 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.157 8.151 -2.948 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.480 8.518 -3.694 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.220 5.147 -5.108 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.155 8.142 -5.478 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.895 4.771 -6.890 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.864 6.272 -7.083 1.00 0.00 H new ATOM 132 N LEU A 11 2.235 7.788 -0.052 1.00 0.00 N ATOM 133 CA LEU A 11 1.558 8.318 1.105 1.00 0.00 C ATOM 134 C LEU A 11 0.537 9.302 0.611 1.00 0.00 C ATOM 135 O LEU A 11 0.874 10.297 -0.031 1.00 0.00 O ATOM 136 CB LEU A 11 2.552 8.982 2.095 1.00 0.00 C ATOM 137 CG LEU A 11 2.019 9.255 3.528 1.00 0.00 C ATOM 138 CD1 LEU A 11 3.191 9.344 4.526 1.00 0.00 C ATOM 139 CD2 LEU A 11 1.131 10.510 3.645 1.00 0.00 C ATOM 0 H LEU A 11 3.113 8.263 -0.263 1.00 0.00 H new ATOM 0 HA LEU A 11 1.075 7.514 1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.433 8.345 2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.880 9.929 1.666 1.00 0.00 H new ATOM 0 HG LEU A 11 1.377 8.408 3.771 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.803 9.536 5.526 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.742 8.404 4.524 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.857 10.156 4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.801 10.627 4.677 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.701 11.389 3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.262 10.402 2.996 1.00 0.00 H new ATOM 151 N GLY A 12 -0.753 9.004 0.889 1.00 0.00 N ATOM 152 CA GLY A 12 -1.872 9.801 0.455 1.00 0.00 C ATOM 153 C GLY A 12 -2.339 9.299 -0.876 1.00 0.00 C ATOM 154 O GLY A 12 -2.709 10.087 -1.746 1.00 0.00 O ATOM 0 H GLY A 12 -1.026 8.185 1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.680 9.744 1.184 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.582 10.849 0.382 1.00 0.00 H new ATOM 158 N CYS A 13 -2.326 7.958 -1.056 1.00 0.00 N ATOM 159 CA CYS A 13 -2.774 7.317 -2.264 1.00 0.00 C ATOM 160 C CYS A 13 -3.546 6.119 -1.803 1.00 0.00 C ATOM 161 O CYS A 13 -4.768 6.068 -1.946 1.00 0.00 O ATOM 162 CB CYS A 13 -1.603 6.892 -3.185 1.00 0.00 C ATOM 163 SG CYS A 13 -2.139 6.380 -4.848 1.00 0.00 S ATOM 0 H CYS A 13 -1.997 7.305 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.374 8.000 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.903 7.723 -3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.062 6.070 -2.717 1.00 0.00 H new ATOM 168 N GLY A 14 -2.842 5.128 -1.217 1.00 0.00 N ATOM 169 CA GLY A 14 -3.490 3.943 -0.724 1.00 0.00 C ATOM 170 C GLY A 14 -2.477 3.123 0.002 1.00 0.00 C ATOM 171 O GLY A 14 -1.392 3.596 0.333 1.00 0.00 O ATOM 0 H GLY A 14 -1.831 5.145 -1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.311 4.208 -0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.919 3.374 -1.549 1.00 0.00 H new ATOM 175 N THR A 15 -2.829 1.844 0.273 1.00 0.00 N ATOM 176 CA THR A 15 -2.051 0.893 0.981 1.00 0.00 C ATOM 177 C THR A 15 -1.164 0.163 0.001 1.00 0.00 C ATOM 178 O THR A 15 -1.096 0.523 -1.171 1.00 0.00 O ATOM 179 CB THR A 15 -2.999 -0.069 1.672 1.00 0.00 C ATOM 180 OG1 THR A 15 -3.941 -0.642 0.772 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.750 0.665 2.802 1.00 0.00 C ATOM 0 H THR A 15 -3.724 1.461 -0.031 1.00 0.00 H new ATOM 0 HA THR A 15 -1.419 1.375 1.728 1.00 0.00 H new ATOM 0 HB THR A 15 -2.397 -0.881 2.080 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.706 -0.988 1.276 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.430 -0.028 3.297 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.032 1.048 3.527 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.319 1.494 2.382 1.00 0.00 H new ATOM 189 N ALA A 16 -0.461 -0.895 0.464 1.00 0.00 N ATOM 190 CA ALA A 16 0.236 -1.797 -0.415 1.00 0.00 C ATOM 191 C ALA A 16 0.103 -3.156 0.190 1.00 0.00 C ATOM 192 O ALA A 16 -0.027 -3.306 1.404 1.00 0.00 O ATOM 193 CB ALA A 16 1.721 -1.459 -0.639 1.00 0.00 C ATOM 0 H ALA A 16 -0.375 -1.127 1.454 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.210 -1.724 -1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.163 -2.192 -1.314 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.806 -0.465 -1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.247 -1.481 0.315 1.00 0.00 H new