USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 hydrogens (5 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 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.329 7.703 -5.519 1.00 0.00 C HETATM 2 O ACE A 1 -5.109 6.739 -6.250 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.607 8.523 -5.672 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.175 8.489 -4.742 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.350 9.557 -5.903 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.210 8.110 -6.481 1.00 0.00 H new ATOM 7 N GLY A 2 -4.489 8.099 -4.569 1.00 0.00 N ATOM 8 CA GLY A 2 -3.232 7.400 -4.331 1.00 0.00 C ATOM 9 C GLY A 2 -3.450 6.160 -3.471 1.00 0.00 C ATOM 10 O GLY A 2 -4.579 5.844 -3.091 1.00 0.00 O ATOM 0 H GLY A 2 -4.654 8.896 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.786 7.113 -5.283 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.527 8.070 -3.838 1.00 0.00 H new ATOM 14 N CYS A 3 -2.364 5.456 -3.172 1.00 0.00 N ATOM 15 CA CYS A 3 -2.458 4.247 -2.365 1.00 0.00 C ATOM 16 C CYS A 3 -2.998 4.562 -0.960 1.00 0.00 C ATOM 17 O CYS A 3 -2.491 5.470 -0.298 1.00 0.00 O ATOM 18 CB CYS A 3 -1.084 3.593 -2.247 1.00 0.00 C ATOM 19 SG CYS A 3 -1.275 1.985 -1.447 1.00 0.00 S ATOM 0 H CYS A 3 -1.420 5.698 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.150 3.564 -2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.636 3.473 -3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.413 4.226 -1.667 1.00 0.00 H new ATOM 24 N PRO A 4 -4.007 3.847 -0.485 1.00 0.00 N ATOM 25 CA PRO A 4 -4.589 4.094 0.873 1.00 0.00 C ATOM 26 C PRO A 4 -3.596 3.797 1.998 1.00 0.00 C ATOM 27 O PRO A 4 -3.719 4.332 3.099 1.00 0.00 O ATOM 28 CB PRO A 4 -5.797 3.150 0.942 1.00 0.00 C ATOM 29 CG PRO A 4 -5.534 2.085 -0.068 1.00 0.00 C ATOM 30 CD PRO A 4 -4.702 2.737 -1.171 1.00 0.00 C ATOM 0 HA PRO A 4 -4.858 5.141 1.009 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.906 2.725 1.940 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.722 3.681 0.719 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.998 1.248 0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.468 1.689 -0.468 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.995 2.032 -1.607 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.331 3.101 -1.983 1.00 0.00 H new ATOM 38 N CYS A 5 -2.616 2.944 1.716 1.00 0.00 N ATOM 39 CA CYS A 5 -1.611 2.592 2.714 1.00 0.00 C ATOM 40 C CYS A 5 -0.482 3.613 2.747 1.00 0.00 C ATOM 41 O CYS A 5 0.119 3.922 1.718 1.00 0.00 O ATOM 42 CB CYS A 5 -1.023 1.217 2.400 1.00 0.00 C ATOM 43 SG CYS A 5 -2.130 -0.085 2.991 1.00 0.00 S ATOM 0 H CYS A 5 -2.496 2.487 0.812 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.102 2.579 3.687 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.871 1.115 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.045 1.115 2.871 1.00 0.00 H new ATOM 48 N ILE A 6 -0.184 4.114 3.940 1.00 0.00 N ATOM 49 CA ILE A 6 0.892 5.081 4.103 1.00 0.00 C ATOM 50 C ILE A 6 2.223 4.453 3.700 1.00 0.00 C ATOM 51 O ILE A 6 3.019 5.062 2.985 1.00 0.00 O ATOM 52 CB ILE A 6 0.962 5.542 5.556 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.289 6.354 5.882 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.203 6.416 5.749 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.358 6.599 7.388 1.00 0.00 C ATOM 0 H ILE A 6 -0.669 3.868 4.803 1.00 0.00 H new ATOM 0 HA ILE A 6 0.693 5.941 3.463 1.00 0.00 H new ATOM 0 HB ILE A 6 1.021 4.677 6.217 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.268 7.304 5.349 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.179 5.821 5.548 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.257 6.748 6.786 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.095 5.840 5.506 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.142 7.284 5.093 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.251 7.179 7.622 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.399 5.643 7.911 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.526 7.150 7.708 1.00 0.00 H new ATOM 67 N TRP A 7 2.449 3.220 4.151 1.00 0.00 N ATOM 68 CA TRP A 7 3.679 2.517 3.819 1.00 0.00 C ATOM 69 C TRP A 7 3.392 1.411 2.793 1.00 0.00 C ATOM 70 O TRP A 7 2.761 0.405 3.127 1.00 0.00 O ATOM 71 CB TRP A 7 4.278 1.908 5.089 1.00 0.00 C ATOM 72 CG TRP A 7 4.608 3.009 6.044 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.738 3.563 6.917 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.877 3.699 6.236 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.388 4.557 7.626 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.709 4.677 7.245 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.147 3.575 5.638 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.759 5.503 7.647 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.206 4.404 6.042 1.00 0.00 C ATOM 80 CH2 TRP A 7 8.012 5.366 7.043 1.00 0.00 C ATOM 0 H TRP A 7 1.803 2.695 4.740 1.00 0.00 H new ATOM 0 HA TRP A 7 4.390 3.221 3.387 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.571 1.214 5.544 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.175 1.337 4.847 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.704 3.276 7.041 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.945 5.131 8.343 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.307 2.838 4.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.605 6.243 8.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.176 4.300 5.579 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.831 6.001 7.347 1.00 0.00 H new ATOM 91 N PRO A 8 3.821 1.571 1.555 1.00 0.00 N ATOM 92 CA PRO A 8 3.569 0.552 0.491 1.00 0.00 C ATOM 93 C PRO A 8 4.299 -0.763 0.743 1.00 0.00 C ATOM 94 O PRO A 8 3.902 -1.808 0.227 1.00 0.00 O ATOM 95 CB PRO A 8 4.050 1.241 -0.793 1.00 0.00 C ATOM 96 CG PRO A 8 5.052 2.249 -0.349 1.00 0.00 C ATOM 97 CD PRO A 8 4.587 2.721 1.025 1.00 0.00 C ATOM 0 HA PRO A 8 2.520 0.259 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.494 0.522 -1.482 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.221 1.716 -1.318 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.049 1.812 -0.295 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.106 3.081 -1.051 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.431 2.970 1.669 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.967 3.615 0.952 1.00 0.00 H new ATOM 105 N GLU A 9 5.352 -0.717 1.541 1.00 0.00 N ATOM 106 CA GLU A 9 6.105 -1.921 1.856 1.00 0.00 C ATOM 107 C GLU A 9 5.290 -2.847 2.766 1.00 0.00 C ATOM 108 O GLU A 9 5.586 -4.037 2.878 1.00 0.00 O ATOM 109 CB GLU A 9 7.417 -1.534 2.534 1.00 0.00 C ATOM 110 CG GLU A 9 7.128 -0.977 3.925 1.00 0.00 C ATOM 111 CD GLU A 9 8.393 -0.359 4.510 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.401 -0.369 3.825 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.332 0.117 5.631 1.00 0.00 O ATOM 0 H GLU A 9 5.704 0.134 1.980 1.00 0.00 H new ATOM 0 HA GLU A 9 6.319 -2.458 0.932 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.071 -2.403 2.608 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.942 -0.790 1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.339 -0.227 3.869 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.766 -1.772 4.577 1.00 0.00 H new ATOM 120 N LEU A 10 4.265 -2.295 3.419 1.00 0.00 N ATOM 121 CA LEU A 10 3.426 -3.088 4.316 1.00 0.00 C ATOM 122 C LEU A 10 2.104 -3.476 3.645 1.00 0.00 C ATOM 123 O LEU A 10 1.310 -4.227 4.214 1.00 0.00 O ATOM 124 CB LEU A 10 3.134 -2.285 5.587 1.00 0.00 C ATOM 125 CG LEU A 10 4.454 -1.860 6.237 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.169 -1.008 7.475 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.259 -3.099 6.644 1.00 0.00 C ATOM 0 H LEU A 10 3.999 -1.313 3.344 1.00 0.00 H new ATOM 0 HA LEU A 10 3.965 -4.002 4.565 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.536 -1.406 5.345 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.550 -2.886 6.284 1.00 0.00 H new ATOM 0 HG LEU A 10 5.031 -1.277 5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.111 -0.708 7.935 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.608 -0.120 7.184 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.585 -1.588 8.190 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.196 -2.788 7.105 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.682 -3.690 7.356 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.472 -3.701 5.761 1.00 0.00 H new ATOM 139 N CYS A 11 1.870 -2.967 2.436 1.00 0.00 N ATOM 140 CA CYS A 11 0.644 -3.271 1.708 1.00 0.00 C ATOM 141 C CYS A 11 0.959 -3.739 0.288 1.00 0.00 C ATOM 142 O CYS A 11 0.647 -3.062 -0.691 1.00 0.00 O ATOM 143 CB CYS A 11 -0.253 -2.033 1.650 1.00 0.00 C ATOM 144 SG CYS A 11 -0.885 -1.647 3.303 1.00 0.00 S ATOM 0 H CYS A 11 2.512 -2.345 1.944 1.00 0.00 H new ATOM 0 HA CYS A 11 0.125 -4.072 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.309 -1.185 1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.083 -2.207 0.966 1.00 0.00 H new ATOM 149 N PRO A 12 1.566 -4.887 0.176 1.00 0.00 N ATOM 150 CA PRO A 12 1.940 -5.490 -1.137 1.00 0.00 C ATOM 151 C PRO A 12 0.717 -5.926 -1.945 1.00 0.00 C ATOM 152 O PRO A 12 0.785 -6.072 -3.165 1.00 0.00 O ATOM 153 CB PRO A 12 2.813 -6.688 -0.753 1.00 0.00 C ATOM 154 CG PRO A 12 2.417 -7.038 0.642 1.00 0.00 C ATOM 155 CD PRO A 12 1.960 -5.738 1.303 1.00 0.00 C ATOM 0 HA PRO A 12 2.455 -4.779 -1.783 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.649 -7.526 -1.430 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.872 -6.436 -0.809 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.615 -7.777 0.644 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.255 -7.475 1.185 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.127 -5.908 1.985 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.761 -5.283 1.886 1.00 0.00 H new ATOM 163 N TRP A 13 -0.396 -6.128 -1.250 1.00 0.00 N ATOM 164 CA TRP A 13 -1.640 -6.544 -1.900 1.00 0.00 C ATOM 165 C TRP A 13 -2.367 -5.357 -2.536 1.00 0.00 C ATOM 166 O TRP A 13 -3.463 -5.513 -3.073 1.00 0.00 O ATOM 167 CB TRP A 13 -2.570 -7.246 -0.900 1.00 0.00 C ATOM 168 CG TRP A 13 -2.597 -6.495 0.394 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.367 -5.416 0.654 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.836 -6.758 1.607 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.112 -4.985 1.944 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.178 -5.784 2.574 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.888 -7.734 1.956 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.597 -5.777 3.841 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.303 -7.734 3.233 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.657 -6.757 4.173 1.00 0.00 C ATOM 0 H TRP A 13 -0.466 -6.012 -0.239 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.371 -7.245 -2.690 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.577 -7.311 -1.312 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.229 -8.267 -0.729 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.067 -4.964 -0.033 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.559 -4.177 2.376 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.607 -8.490 1.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.871 -5.020 4.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.423 -8.491 3.492 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.204 -6.761 5.153 1.00 0.00 H new ATOM 187 N ILE A 14 -1.756 -4.174 -2.482 1.00 0.00 N ATOM 188 CA ILE A 14 -2.367 -2.985 -3.069 1.00 0.00 C ATOM 189 C ILE A 14 -1.603 -2.575 -4.326 1.00 0.00 C ATOM 190 O ILE A 14 -0.405 -2.298 -4.277 1.00 0.00 O ATOM 191 CB ILE A 14 -2.333 -1.832 -2.059 1.00 0.00 C ATOM 192 CG1 ILE A 14 -3.010 -2.245 -0.748 1.00 0.00 C ATOM 193 CG2 ILE A 14 -3.052 -0.612 -2.640 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.521 -2.422 -0.945 1.00 0.00 C ATOM 0 H ILE A 14 -0.849 -4.015 -2.043 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.401 -3.211 -3.330 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.292 -1.582 -1.855 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.575 -3.177 -0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.825 -1.490 0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.025 0.204 -1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.555 -0.300 -3.559 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.089 -0.870 -2.857 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.979 -2.715 -0.000 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.956 -1.482 -1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.702 -3.195 -1.692 1.00 0.00 H new ATOM 206 N ARG A 15 -2.306 -2.543 -5.453 1.00 0.00 N ATOM 207 CA ARG A 15 -1.687 -2.173 -6.720 1.00 0.00 C ATOM 208 C ARG A 15 -1.183 -0.734 -6.673 1.00 0.00 C ATOM 209 O ARG A 15 -0.188 -0.391 -7.313 1.00 0.00 O ATOM 210 CB ARG A 15 -2.708 -2.330 -7.851 1.00 0.00 C ATOM 211 CG ARG A 15 -3.832 -1.303 -7.680 1.00 0.00 C ATOM 212 CD ARG A 15 -4.873 -1.488 -8.786 1.00 0.00 C ATOM 213 NE ARG A 15 -4.283 -1.192 -10.084 1.00 0.00 N ATOM 214 CZ ARG A 15 -4.957 -1.378 -11.222 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.179 -1.844 -11.208 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.390 -1.093 -12.362 1.00 0.00 N ATOM 0 H ARG A 15 -3.299 -2.767 -5.515 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.836 -2.830 -6.901 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.220 -2.192 -8.816 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.120 -3.339 -7.844 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.300 -1.422 -6.703 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.424 -0.293 -7.717 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.250 -2.511 -8.774 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.725 -0.832 -8.607 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.329 -0.833 -10.125 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.628 -2.070 -10.321 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.683 -1.981 -12.084 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.437 -0.730 -12.381 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.900 -1.233 -13.234 1.00 0.00 H new ATOM 230 N SER A 16 -1.877 0.102 -5.915 1.00 0.00 N ATOM 231 CA SER A 16 -1.495 1.502 -5.796 1.00 0.00 C ATOM 232 C SER A 16 -0.136 1.639 -5.112 1.00 0.00 C ATOM 233 O SER A 16 0.683 2.475 -5.494 1.00 0.00 O ATOM 234 CB SER A 16 -2.552 2.266 -5.005 1.00 0.00 C ATOM 235 OG SER A 16 -3.768 2.278 -5.740 1.00 0.00 O ATOM 0 H SER A 16 -2.702 -0.162 -5.376 1.00 0.00 H new ATOM 0 HA SER A 16 -1.421 1.923 -6.799 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.705 1.797 -4.033 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.216 3.286 -4.818 1.00 0.00 H new ATOM 0 HG SER A 16 -4.451 2.767 -5.235 1.00 0.00 H new ATOM 241 N CYS A 17 0.092 0.813 -4.094 1.00 0.00 N ATOM 242 CA CYS A 17 1.349 0.845 -3.353 1.00 0.00 C ATOM 243 C CYS A 17 2.426 0.055 -4.091 1.00 0.00 C ATOM 244 O CYS A 17 3.619 0.286 -3.889 1.00 0.00 O ATOM 245 CB CYS A 17 1.134 0.247 -1.964 1.00 0.00 C ATOM 246 SG CYS A 17 0.589 1.546 -0.831 1.00 0.00 S ATOM 0 H CYS A 17 -0.575 0.115 -3.764 1.00 0.00 H new ATOM 0 HA CYS A 17 1.678 1.880 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.389 -0.548 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.059 -0.203 -1.602 1.00 0.00 H new HETATM 251 N NH2 A 18 2.071 -0.873 -4.939 1.00 0.00 N TER 254 NH2 A 18