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 -4.646 8.723 -6.002 1.00 0.00 C HETATM 2 O ACE A 1 -3.646 9.197 -6.544 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.035 9.273 -6.308 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.657 8.480 -6.723 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.488 9.647 -5.390 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.954 10.085 -7.030 1.00 0.00 H new ATOM 7 N GLY A 2 -4.589 7.722 -5.129 1.00 0.00 N ATOM 8 CA GLY A 2 -3.317 7.116 -4.756 1.00 0.00 C ATOM 9 C GLY A 2 -3.524 5.967 -3.776 1.00 0.00 C ATOM 10 O GLY A 2 -4.652 5.666 -3.387 1.00 0.00 O ATOM 0 H GLY A 2 -5.404 7.316 -4.669 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.809 6.750 -5.648 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.669 7.869 -4.307 1.00 0.00 H new ATOM 14 N CYS A 3 -2.423 5.328 -3.387 1.00 0.00 N ATOM 15 CA CYS A 3 -2.489 4.211 -2.462 1.00 0.00 C ATOM 16 C CYS A 3 -2.981 4.670 -1.084 1.00 0.00 C ATOM 17 O CYS A 3 -2.460 5.641 -0.525 1.00 0.00 O ATOM 18 CB CYS A 3 -1.119 3.559 -2.321 1.00 0.00 C ATOM 19 SG CYS A 3 -1.263 2.065 -1.322 1.00 0.00 S ATOM 0 H CYS A 3 -1.482 5.567 -3.699 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.196 3.485 -2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.718 3.314 -3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.420 4.254 -1.856 1.00 0.00 H new ATOM 24 N PRO A 4 -3.964 3.998 -0.538 1.00 0.00 N ATOM 25 CA PRO A 4 -4.535 4.336 0.795 1.00 0.00 C ATOM 26 C PRO A 4 -3.602 3.948 1.939 1.00 0.00 C ATOM 27 O PRO A 4 -3.721 4.459 3.052 1.00 0.00 O ATOM 28 CB PRO A 4 -5.830 3.529 0.838 1.00 0.00 C ATOM 29 CG PRO A 4 -5.593 2.360 -0.055 1.00 0.00 C ATOM 30 CD PRO A 4 -4.635 2.834 -1.136 1.00 0.00 C ATOM 0 HA PRO A 4 -4.690 5.408 0.920 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.060 3.208 1.854 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.676 4.123 0.492 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.168 1.525 0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.528 2.009 -0.491 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.920 2.056 -1.404 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.167 3.106 -2.048 1.00 0.00 H new ATOM 38 N CYS A 5 -2.678 3.035 1.658 1.00 0.00 N ATOM 39 CA CYS A 5 -1.733 2.588 2.672 1.00 0.00 C ATOM 40 C CYS A 5 -0.566 3.561 2.787 1.00 0.00 C ATOM 41 O CYS A 5 0.027 3.949 1.783 1.00 0.00 O ATOM 42 CB CYS A 5 -1.205 1.198 2.317 1.00 0.00 C ATOM 43 SG CYS A 5 -2.147 -0.060 3.205 1.00 0.00 S ATOM 0 H CYS A 5 -2.564 2.594 0.745 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.252 2.547 3.630 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.283 1.033 1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.149 1.124 2.575 1.00 0.00 H new ATOM 48 N ILE A 6 -0.238 3.950 4.017 1.00 0.00 N ATOM 49 CA ILE A 6 0.865 4.876 4.239 1.00 0.00 C ATOM 50 C ILE A 6 2.184 4.251 3.795 1.00 0.00 C ATOM 51 O ILE A 6 3.006 4.902 3.147 1.00 0.00 O ATOM 52 CB ILE A 6 0.948 5.253 5.717 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.281 6.080 6.093 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.215 6.078 5.958 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.332 6.262 7.611 1.00 0.00 C ATOM 0 H ILE A 6 -0.715 3.642 4.864 1.00 0.00 H new ATOM 0 HA ILE A 6 0.683 5.774 3.649 1.00 0.00 H new ATOM 0 HB ILE A 6 0.981 4.351 6.328 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.242 7.052 5.601 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.187 5.583 5.746 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.278 6.349 7.012 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.090 5.490 5.682 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.180 6.983 5.352 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.209 6.852 7.877 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.391 5.286 8.093 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.568 6.778 7.946 1.00 0.00 H new ATOM 67 N TRP A 7 2.377 2.982 4.155 1.00 0.00 N ATOM 68 CA TRP A 7 3.593 2.271 3.796 1.00 0.00 C ATOM 69 C TRP A 7 3.288 1.199 2.737 1.00 0.00 C ATOM 70 O TRP A 7 2.598 0.206 3.016 1.00 0.00 O ATOM 71 CB TRP A 7 4.214 1.612 5.024 1.00 0.00 C ATOM 72 CG TRP A 7 4.546 2.668 6.032 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.733 3.059 7.039 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.756 3.474 6.144 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.368 4.050 7.768 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.616 4.341 7.254 1.00 0.00 C ATOM 77 CE3 TRP A 7 6.948 3.537 5.402 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.623 5.239 7.614 1.00 0.00 C ATOM 79 CZ3 TRP A 7 7.965 4.439 5.761 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.801 5.288 6.864 1.00 0.00 C ATOM 0 H TRP A 7 1.707 2.432 4.692 1.00 0.00 H new ATOM 0 HA TRP A 7 4.301 2.992 3.387 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.521 0.888 5.453 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.114 1.065 4.742 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.749 2.663 7.242 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.964 4.509 8.584 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.084 2.888 4.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.492 5.891 8.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.877 4.478 5.184 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.585 5.980 7.134 1.00 0.00 H new ATOM 91 N PRO A 8 3.776 1.372 1.536 1.00 0.00 N ATOM 92 CA PRO A 8 3.536 0.410 0.427 1.00 0.00 C ATOM 93 C PRO A 8 4.272 -0.904 0.648 1.00 0.00 C ATOM 94 O PRO A 8 3.894 -1.943 0.099 1.00 0.00 O ATOM 95 CB PRO A 8 4.060 1.155 -0.805 1.00 0.00 C ATOM 96 CG PRO A 8 5.105 2.072 -0.274 1.00 0.00 C ATOM 97 CD PRO A 8 4.620 2.494 1.100 1.00 0.00 C ATOM 0 HA PRO A 8 2.488 0.124 0.335 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.475 0.464 -1.539 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.263 1.708 -1.302 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.071 1.571 -0.212 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.236 2.936 -0.926 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.452 2.658 1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.055 3.425 1.056 1.00 0.00 H new ATOM 105 N GLU A 9 5.316 -0.852 1.465 1.00 0.00 N ATOM 106 CA GLU A 9 6.094 -2.040 1.780 1.00 0.00 C ATOM 107 C GLU A 9 5.300 -2.942 2.719 1.00 0.00 C ATOM 108 O GLU A 9 5.548 -4.146 2.803 1.00 0.00 O ATOM 109 CB GLU A 9 7.411 -1.635 2.442 1.00 0.00 C ATOM 110 CG GLU A 9 7.133 -1.095 3.845 1.00 0.00 C ATOM 111 CD GLU A 9 8.405 -0.496 4.435 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.411 -0.495 3.744 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.356 -0.046 5.568 1.00 0.00 O ATOM 0 H GLU A 9 5.642 0.000 1.921 1.00 0.00 H new ATOM 0 HA GLU A 9 6.309 -2.582 0.859 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.081 -2.493 2.497 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.913 -0.876 1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.350 -0.338 3.804 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.767 -1.897 4.486 1.00 0.00 H new ATOM 120 N LEU A 10 4.337 -2.345 3.424 1.00 0.00 N ATOM 121 CA LEU A 10 3.497 -3.090 4.349 1.00 0.00 C ATOM 122 C LEU A 10 2.186 -3.476 3.677 1.00 0.00 C ATOM 123 O LEU A 10 1.456 -4.339 4.170 1.00 0.00 O ATOM 124 CB LEU A 10 3.204 -2.233 5.580 1.00 0.00 C ATOM 125 CG LEU A 10 4.518 -1.803 6.232 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.224 -0.907 7.438 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.288 -3.044 6.694 1.00 0.00 C ATOM 0 H LEU A 10 4.124 -1.349 3.369 1.00 0.00 H new ATOM 0 HA LEU A 10 4.023 -3.996 4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.624 -1.355 5.295 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.601 -2.796 6.292 1.00 0.00 H new ATOM 0 HG LEU A 10 5.117 -1.250 5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.162 -0.601 7.902 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.677 -0.023 7.110 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.624 -1.457 8.162 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.225 -2.738 7.159 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.688 -3.597 7.417 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.500 -3.681 5.835 1.00 0.00 H new ATOM 139 N CYS A 11 1.895 -2.841 2.544 1.00 0.00 N ATOM 140 CA CYS A 11 0.674 -3.132 1.809 1.00 0.00 C ATOM 141 C CYS A 11 1.006 -3.549 0.379 1.00 0.00 C ATOM 142 O CYS A 11 0.655 -2.868 -0.587 1.00 0.00 O ATOM 143 CB CYS A 11 -0.224 -1.896 1.788 1.00 0.00 C ATOM 144 SG CYS A 11 -0.805 -1.545 3.468 1.00 0.00 S ATOM 0 H CYS A 11 2.486 -2.126 2.120 1.00 0.00 H new ATOM 0 HA CYS A 11 0.152 -3.951 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.325 -1.040 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.073 -2.061 1.125 1.00 0.00 H new ATOM 149 N PRO A 12 1.666 -4.666 0.236 1.00 0.00 N ATOM 150 CA PRO A 12 2.064 -5.221 -1.093 1.00 0.00 C ATOM 151 C PRO A 12 0.873 -5.747 -1.892 1.00 0.00 C ATOM 152 O PRO A 12 0.974 -5.981 -3.097 1.00 0.00 O ATOM 153 CB PRO A 12 3.025 -6.351 -0.732 1.00 0.00 C ATOM 154 CG PRO A 12 2.601 -6.794 0.627 1.00 0.00 C ATOM 155 CD PRO A 12 2.105 -5.537 1.335 1.00 0.00 C ATOM 0 HA PRO A 12 2.508 -4.461 -1.736 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.963 -7.168 -1.451 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.059 -6.005 -0.731 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.814 -7.545 0.566 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.432 -7.246 1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.287 -5.760 2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.895 -5.071 1.923 1.00 0.00 H new ATOM 163 N TRP A 13 -0.246 -5.932 -1.209 1.00 0.00 N ATOM 164 CA TRP A 13 -1.464 -6.424 -1.848 1.00 0.00 C ATOM 165 C TRP A 13 -2.250 -5.276 -2.472 1.00 0.00 C ATOM 166 O TRP A 13 -3.346 -5.477 -3.000 1.00 0.00 O ATOM 167 CB TRP A 13 -2.334 -7.165 -0.833 1.00 0.00 C ATOM 168 CG TRP A 13 -2.383 -6.391 0.442 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.167 -5.320 0.671 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.619 -6.608 1.664 1.00 0.00 C ATOM 171 NE1 TRP A 13 -2.929 -4.854 1.951 1.00 0.00 N ATOM 172 CE2 TRP A 13 -1.992 -5.623 2.608 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.651 -7.557 2.042 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.423 -5.579 3.882 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.080 -7.518 3.325 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.467 -6.530 4.243 1.00 0.00 C ATOM 0 H TRP A 13 -0.339 -5.749 -0.210 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.177 -7.116 -2.640 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.341 -7.297 -1.229 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.930 -8.161 -0.651 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.868 -4.894 -0.031 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.390 -4.041 2.359 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.345 -8.320 1.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.721 -4.814 4.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.661 -8.252 3.606 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.026 -6.505 5.228 1.00 0.00 H new ATOM 187 N ILE A 14 -1.679 -4.071 -2.411 1.00 0.00 N ATOM 188 CA ILE A 14 -2.325 -2.900 -2.980 1.00 0.00 C ATOM 189 C ILE A 14 -1.613 -2.493 -4.257 1.00 0.00 C ATOM 190 O ILE A 14 -0.439 -2.119 -4.236 1.00 0.00 O ATOM 191 CB ILE A 14 -2.277 -1.754 -1.972 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.928 -2.193 -0.661 1.00 0.00 C ATOM 193 CG2 ILE A 14 -3.019 -0.544 -2.533 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.413 -2.497 -0.889 1.00 0.00 C ATOM 0 H ILE A 14 -0.776 -3.887 -1.975 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.364 -3.134 -3.211 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.238 -1.484 -1.785 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.423 -3.077 -0.273 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.820 -1.409 0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.983 0.272 -1.811 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.547 -0.227 -3.463 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.058 -0.812 -2.726 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.869 -2.809 0.051 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.915 -1.602 -1.256 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.512 -3.296 -1.624 1.00 0.00 H new ATOM 206 N ARG A 15 -2.331 -2.574 -5.373 1.00 0.00 N ATOM 207 CA ARG A 15 -1.753 -2.229 -6.669 1.00 0.00 C ATOM 208 C ARG A 15 -1.257 -0.787 -6.673 1.00 0.00 C ATOM 209 O ARG A 15 -0.279 -0.462 -7.345 1.00 0.00 O ATOM 210 CB ARG A 15 -2.803 -2.421 -7.768 1.00 0.00 C ATOM 211 CG ARG A 15 -3.923 -1.394 -7.594 1.00 0.00 C ATOM 212 CD ARG A 15 -4.969 -1.591 -8.681 1.00 0.00 C ATOM 213 NE ARG A 15 -4.414 -1.254 -9.985 1.00 0.00 N ATOM 214 CZ ARG A 15 -5.137 -1.386 -11.096 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.369 -1.827 -11.034 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.619 -1.074 -12.255 1.00 0.00 N ATOM 0 H ARG A 15 -3.306 -2.873 -5.408 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.903 -2.885 -6.857 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.342 -2.308 -8.749 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.211 -3.431 -7.722 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.381 -1.503 -6.611 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.516 -0.384 -7.646 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.313 -2.625 -8.681 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.838 -0.966 -8.476 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.455 -0.911 -10.048 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.779 -2.071 -10.132 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.919 -1.926 -11.887 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.661 -0.729 -12.309 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.173 -1.175 -13.105 1.00 0.00 H new ATOM 230 N SER A 16 -1.934 0.072 -5.921 1.00 0.00 N ATOM 231 CA SER A 16 -1.551 1.473 -5.845 1.00 0.00 C ATOM 232 C SER A 16 -0.194 1.623 -5.162 1.00 0.00 C ATOM 233 O SER A 16 0.618 2.467 -5.547 1.00 0.00 O ATOM 234 CB SER A 16 -2.604 2.268 -5.078 1.00 0.00 C ATOM 235 OG SER A 16 -3.826 2.252 -5.804 1.00 0.00 O ATOM 0 H SER A 16 -2.747 -0.177 -5.358 1.00 0.00 H new ATOM 0 HA SER A 16 -1.478 1.862 -6.861 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.751 1.838 -4.087 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.267 3.294 -4.933 1.00 0.00 H new ATOM 0 HG SER A 16 -4.505 2.760 -5.313 1.00 0.00 H new ATOM 241 N CYS A 17 0.040 0.811 -4.135 1.00 0.00 N ATOM 242 CA CYS A 17 1.299 0.870 -3.396 1.00 0.00 C ATOM 243 C CYS A 17 2.383 0.085 -4.118 1.00 0.00 C ATOM 244 O CYS A 17 3.564 0.203 -3.791 1.00 0.00 O ATOM 245 CB CYS A 17 1.103 0.305 -1.990 1.00 0.00 C ATOM 246 SG CYS A 17 0.648 1.640 -0.851 1.00 0.00 S ATOM 0 H CYS A 17 -0.619 0.110 -3.797 1.00 0.00 H new ATOM 0 HA CYS A 17 1.611 1.912 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.325 -0.458 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.019 -0.178 -1.651 1.00 0.00 H new HETATM 251 N NH2 A 18 2.053 -0.717 -5.094 1.00 0.00 N TER 254 NH2 A 18