USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 hydrogens (24 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 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 HIS C :(H bumps) USER MOD NoAdj-H: A 5 MMO H2 : A 5 MMO N : A 4 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -170:sc= -0.602 USER MOD Single : A 3 HIS : no HD1:sc= -0.0659 X(o=-0.066,f=0) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.423 3.495 -1.954 1.00 35.14 N ATOM 2 CA CYS A 1 1.479 3.697 -0.863 1.00 14.13 C ATOM 3 C CYS A 1 0.050 3.415 -1.323 1.00 75.02 C ATOM 4 O CYS A 1 -0.441 4.029 -2.270 1.00 14.33 O ATOM 5 CB CYS A 1 1.582 5.127 -0.328 1.00 64.34 C ATOM 6 SG CYS A 1 1.326 5.270 1.471 1.00 20.44 S ATOM 0 H3 CYS A 1 3.388 3.692 -1.619 1.00 35.14 H new ATOM 0 HA CYS A 1 1.730 3.000 -0.064 1.00 14.13 H new ATOM 0 HB2 CYS A 1 2.565 5.526 -0.577 1.00 64.34 H new ATOM 0 HB3 CYS A 1 0.847 5.748 -0.839 1.00 64.34 H new ATOM 10 N THR A 2 -0.610 2.483 -0.643 1.00 41.34 N ATOM 11 CA THR A 2 -1.981 2.119 -0.980 1.00 40.33 C ATOM 12 C THR A 2 -2.973 2.778 -0.030 1.00 41.24 C ATOM 13 O THR A 2 -2.583 3.452 0.924 1.00 52.24 O ATOM 14 CB THR A 2 -2.182 0.594 -0.940 1.00 73.51 C ATOM 15 OG1 THR A 2 -0.914 -0.067 -0.882 1.00 2.32 O ATOM 16 CG2 THR A 2 -2.952 0.117 -2.161 1.00 63.24 C ATOM 0 H THR A 2 -0.218 1.967 0.144 1.00 41.34 H new ATOM 0 HA THR A 2 -2.164 2.475 -1.994 1.00 40.33 H new ATOM 0 HB THR A 2 -2.759 0.350 -0.048 1.00 73.51 H new ATOM 0 HG1 THR A 2 -1.040 -1.030 -1.016 1.00 2.32 H new ATOM 0 HG21 THR A 2 -3.081 -0.964 -2.110 1.00 63.24 H new ATOM 0 HG22 THR A 2 -3.929 0.599 -2.186 1.00 63.24 H new ATOM 0 HG23 THR A 2 -2.398 0.374 -3.064 1.00 63.24 H new ATOM 24 N HIS A 3 -4.261 2.575 -0.295 1.00 43.11 N ATOM 25 CA HIS A 3 -5.311 3.150 0.539 1.00 63.21 C ATOM 26 C HIS A 3 -6.525 2.225 0.599 1.00 51.02 C ATOM 27 O HIS A 3 -6.956 1.819 1.678 1.00 53.42 O ATOM 28 CB HIS A 3 -5.728 4.520 0.004 1.00 10.43 C ATOM 29 CG HIS A 3 -6.264 5.438 1.057 1.00 51.42 C ATOM 30 ND1 HIS A 3 -7.444 6.139 0.913 1.00 54.44 N ATOM 31 CD2 HIS A 3 -5.779 5.768 2.276 1.00 32.12 C ATOM 32 CE1 HIS A 3 -7.658 6.862 2.000 1.00 62.34 C ATOM 33 NE2 HIS A 3 -6.663 6.654 2.842 1.00 34.31 N ATOM 0 H HIS A 3 -4.601 2.018 -1.079 1.00 43.11 H new ATOM 0 HA HIS A 3 -4.914 3.268 1.547 1.00 63.21 H new ATOM 0 HB2 HIS A 3 -4.869 4.991 -0.473 1.00 10.43 H new ATOM 0 HB3 HIS A 3 -6.486 4.384 -0.767 1.00 10.43 H new ATOM 0 HD2 HIS A 3 -4.866 5.402 2.722 1.00 32.12 H new ATOM 0 HE1 HIS A 3 -8.503 7.512 2.170 1.00 62.34 H new ATOM 0 HE2 HIS A 3 -6.566 7.082 3.763 1.00 34.31 H new HETATM 40 N DPN A 4 -7.069 1.896 -0.566 1.00 22.24 N HETATM 41 CA DPN A 4 -8.230 1.020 -0.648 1.00 63.44 C HETATM 42 C DPN A 4 -8.010 -0.251 0.166 1.00 73.41 C HETATM 43 O DPN A 4 -8.580 -0.418 1.246 1.00 25.32 O HETATM 44 CB DPN A 4 -9.480 1.748 -0.149 1.00 65.51 C HETATM 45 CG DPN A 4 -10.278 2.390 -1.248 1.00 0.02 C HETATM 46 CD1 DPN A 4 -11.093 1.627 -2.068 1.00 2.32 C HETATM 47 CD2 DPN A 4 -10.210 3.759 -1.461 1.00 65.41 C HETATM 48 CE1 DPN A 4 -11.828 2.217 -3.080 1.00 22.31 C HETATM 49 CE2 DPN A 4 -10.944 4.352 -2.470 1.00 33.44 C HETATM 50 CZ DPN A 4 -11.753 3.582 -3.282 1.00 22.53 C HETATM 0 HZ DPN A 4 -12.331 4.049 -4.080 1.00 22.53 H new HETATM 0 HE2 DPN A 4 -10.884 5.429 -2.625 1.00 33.44 H new HETATM 0 HE1 DPN A 4 -12.466 1.606 -3.718 1.00 22.31 H new HETATM 0 HD2 DPN A 4 -9.571 4.373 -0.826 1.00 65.41 H new HETATM 0 HD1 DPN A 4 -11.156 0.550 -1.914 1.00 2.32 H new HETATM 0 HB3 DPN A 4 -10.115 1.040 0.384 1.00 65.51 H new HETATM 0 HB2 DPN A 4 -9.183 2.513 0.568 1.00 65.51 H new HETATM 0 HA DPN A 4 -8.372 0.742 -1.692 1.00 63.44 H new HETATM 0 H2 DPN A 4 -7.067 2.788 -1.061 1.00 22.24 H new HETATM 60 N MMO A 5 -7.181 -1.148 -0.357 1.00 63.13 N HETATM 61 CA MMO A 5 -6.884 -2.403 0.319 1.00 32.40 C HETATM 62 C MMO A 5 -5.442 -2.422 0.822 1.00 2.22 C HETATM 63 O MMO A 5 -4.569 -1.759 0.261 1.00 35.21 O HETATM 64 CB MMO A 5 -7.121 -3.584 -0.623 1.00 34.21 C HETATM 65 CG MMO A 5 -8.400 -3.467 -1.436 1.00 51.23 C HETATM 66 CD MMO A 5 -9.223 -4.746 -1.369 1.00 52.30 C HETATM 67 NE MMO A 5 -8.966 -5.621 -2.508 1.00 2.44 N HETATM 68 CZ MMO A 5 -9.800 -6.577 -2.901 1.00 74.14 C HETATM 69 NH2 MMO A 5 -10.937 -6.781 -2.248 1.00 12.01 N HETATM 70 NH1 MMO A 5 -9.498 -7.335 -3.948 1.00 12.03 N HETATM 71 CN MMO A 5 -6.547 -0.863 -1.653 1.00 21.22 C HETATM 0 HH22 MMO A 5 -11.575 -7.516 -2.553 1.00 12.01 H new HETATM 0 HH21 MMO A 5 -11.173 -6.203 -1.442 1.00 12.01 H new HETATM 0 HH11 MMO A 5 -10.245 -8.011 -4.106 1.00 12.03 H new HETATM 0 HCG2 MMO A 5 -8.993 -2.632 -1.064 1.00 51.23 H new HETATM 0 HCG1 MMO A 5 -8.153 -3.246 -2.474 1.00 51.23 H new HETATM 0 HCD2 MMO A 5 -8.994 -5.277 -0.445 1.00 52.30 H new HETATM 0 HCD1 MMO A 5 -10.283 -4.494 -1.337 1.00 52.30 H new HETATM 0 HCB2 MMO A 5 -6.274 -3.670 -1.304 1.00 34.21 H new HETATM 0 HCB1 MMO A 5 -7.155 -4.503 -0.038 1.00 34.21 H new HETATM 0 HE MMO A 5 -8.100 -5.492 -3.030 1.00 2.44 H new HETATM 0 HC3 MMO A 5 -5.463 -0.857 -1.534 1.00 21.22 H new HETATM 0 HC2 MMO A 5 -6.829 -1.631 -2.373 1.00 21.22 H new HETATM 0 HC1 MMO A 5 -6.878 0.111 -2.014 1.00 21.22 H new HETATM 0 HA MMO A 5 -7.552 -2.491 1.176 1.00 32.40 H new ATOM 87 N TRP A 6 -5.201 -3.185 1.883 1.00 3.11 N ATOM 88 CA TRP A 6 -3.866 -3.290 2.461 1.00 4.31 C ATOM 89 C TRP A 6 -3.139 -1.951 2.397 1.00 31.12 C ATOM 90 O TRP A 6 -2.130 -1.798 1.708 1.00 24.01 O ATOM 91 CB TRP A 6 -3.055 -4.361 1.732 1.00 15.14 C ATOM 92 CG TRP A 6 -3.168 -4.281 0.240 1.00 24.45 C ATOM 93 CD1 TRP A 6 -2.435 -3.491 -0.598 1.00 11.42 C ATOM 94 CD2 TRP A 6 -4.076 -5.015 -0.591 1.00 62.52 C ATOM 95 NE1 TRP A 6 -2.828 -3.691 -1.899 1.00 30.00 N ATOM 96 CE2 TRP A 6 -3.834 -4.621 -1.922 1.00 31.25 C ATOM 97 CE3 TRP A 6 -5.066 -5.970 -0.342 1.00 53.54 C ATOM 98 CZ2 TRP A 6 -4.547 -5.148 -2.996 1.00 75.23 C ATOM 99 CZ3 TRP A 6 -5.774 -6.490 -1.408 1.00 73.54 C ATOM 100 CH2 TRP A 6 -5.510 -6.079 -2.722 1.00 5.00 C ATOM 0 H TRP A 6 -5.912 -3.739 2.360 1.00 3.11 H new ATOM 0 HA TRP A 6 -3.971 -3.575 3.508 1.00 4.31 H new ATOM 0 HB2 TRP A 6 -2.007 -4.267 2.015 1.00 15.14 H new ATOM 0 HB3 TRP A 6 -3.388 -5.345 2.062 1.00 15.14 H new ATOM 0 HD1 TRP A 6 -1.659 -2.808 -0.284 1.00 11.42 H new ATOM 0 HE1 TRP A 6 -2.435 -3.223 -2.716 1.00 30.00 H new ATOM 0 HE3 TRP A 6 -5.274 -6.296 0.667 1.00 53.54 H new ATOM 0 HZ2 TRP A 6 -4.346 -4.832 -4.009 1.00 75.23 H new ATOM 0 HZ3 TRP A 6 -6.544 -7.225 -1.226 1.00 73.54 H new ATOM 0 HH2 TRP A 6 -6.079 -6.506 -3.534 1.00 5.00 H new ATOM 110 N PRO A 7 -3.660 -0.957 3.134 1.00 71.43 N ATOM 111 CA PRO A 7 -3.074 0.384 3.176 1.00 14.43 C ATOM 112 C PRO A 7 -1.737 0.410 3.910 1.00 65.11 C ATOM 113 O PRO A 7 -1.684 0.257 5.131 1.00 31.53 O ATOM 114 CB PRO A 7 -4.119 1.203 3.941 1.00 73.10 C ATOM 115 CG PRO A 7 -4.842 0.205 4.777 1.00 0.00 C ATOM 116 CD PRO A 7 -4.860 -1.070 3.980 1.00 21.33 C ATOM 0 HA PRO A 7 -2.858 0.766 2.178 1.00 14.43 H new ATOM 0 HB2 PRO A 7 -3.648 1.969 4.557 1.00 73.10 H new ATOM 0 HB3 PRO A 7 -4.798 1.715 3.259 1.00 73.10 H new ATOM 0 HG2 PRO A 7 -4.339 0.060 5.733 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.855 0.542 4.997 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.817 -1.948 4.624 1.00 21.33 H new ATOM 0 HD3 PRO A 7 -5.767 -1.158 3.382 1.00 21.33 H new ATOM 121 N ILE A 8 -0.659 0.608 3.158 1.00 35.32 N ATOM 122 CA ILE A 8 0.677 0.655 3.737 1.00 10.42 C ATOM 123 C ILE A 8 1.544 1.695 3.035 1.00 62.43 C ATOM 124 O ILE A 8 1.168 2.231 1.991 1.00 61.33 O ATOM 125 CB ILE A 8 1.374 -0.716 3.659 1.00 23.53 C ATOM 126 CG1 ILE A 8 1.982 -0.924 2.270 1.00 44.04 C ATOM 127 CG2 ILE A 8 0.392 -1.830 3.988 1.00 5.24 C ATOM 128 CD1 ILE A 8 0.973 -0.819 1.148 1.00 33.40 C ATOM 0 H ILE A 8 -0.685 0.738 2.147 1.00 35.32 H new ATOM 0 HA ILE A 8 0.557 0.932 4.784 1.00 10.42 H new ATOM 0 HB ILE A 8 2.178 -0.741 4.394 1.00 23.53 H new ATOM 0 HG12 ILE A 8 2.768 -0.185 2.112 1.00 44.04 H new ATOM 0 HG13 ILE A 8 2.455 -1.905 2.232 1.00 44.04 H new ATOM 0 HG21 ILE A 8 0.900 -2.792 3.928 1.00 5.24 H new ATOM 0 HG22 ILE A 8 0.004 -1.687 4.996 1.00 5.24 H new ATOM 0 HG23 ILE A 8 -0.433 -1.810 3.275 1.00 5.24 H new ATOM 0 HD11 ILE A 8 1.473 -0.977 0.193 1.00 33.40 H new ATOM 0 HD12 ILE A 8 0.200 -1.575 1.282 1.00 33.40 H new ATOM 0 HD13 ILE A 8 0.518 0.171 1.160 1.00 33.40 H new ATOM 139 N CYS A 9 2.709 1.974 3.611 1.00 24.32 N ATOM 140 CA CYS A 9 3.631 2.947 3.040 1.00 33.22 C ATOM 141 C CYS A 9 5.061 2.415 3.055 1.00 71.33 C ATOM 142 O CYS A 9 5.494 1.794 4.026 1.00 3.04 O ATOM 143 CB CYS A 9 3.557 4.265 3.814 1.00 71.14 C ATOM 144 SG CYS A 9 2.532 5.541 3.015 1.00 62.43 S ATOM 0 H CYS A 9 3.036 1.539 4.474 1.00 24.32 H new ATOM 0 HA CYS A 9 3.339 3.124 2.005 1.00 33.22 H new ATOM 0 HB2 CYS A 9 3.161 4.067 4.810 1.00 71.14 H new ATOM 0 HB3 CYS A 9 4.567 4.654 3.944 1.00 71.14 H new ATOM 148 N PHE A 10 5.790 2.664 1.972 1.00 53.30 N ATOM 149 CA PHE A 10 7.171 2.210 1.860 1.00 50.04 C ATOM 150 C PHE A 10 8.108 3.382 1.590 1.00 2.44 C ATOM 151 O PHE A 10 7.694 4.451 1.140 1.00 13.25 O ATOM 152 CB PHE A 10 7.300 1.171 0.742 1.00 42.14 C ATOM 153 CG PHE A 10 7.012 -0.232 1.196 1.00 11.04 C ATOM 154 CD1 PHE A 10 7.695 -0.781 2.268 1.00 32.31 C ATOM 155 CD2 PHE A 10 6.061 -1.003 0.546 1.00 14.21 C ATOM 156 CE1 PHE A 10 7.432 -2.073 2.686 1.00 20.23 C ATOM 157 CE2 PHE A 10 5.796 -2.295 0.958 1.00 3.31 C ATOM 158 CZ PHE A 10 6.481 -2.830 2.030 1.00 22.22 C ATOM 0 H PHE A 10 5.447 3.177 1.160 1.00 53.30 H new ATOM 0 HA PHE A 10 7.454 1.752 2.807 1.00 50.04 H new ATOM 0 HB2 PHE A 10 6.617 1.431 -0.066 1.00 42.14 H new ATOM 0 HB3 PHE A 10 8.309 1.213 0.332 1.00 42.14 H new ATOM 0 HD1 PHE A 10 8.441 -0.194 2.783 1.00 32.31 H new ATOM 0 HD2 PHE A 10 5.521 -0.589 -0.292 1.00 14.21 H new ATOM 0 HE1 PHE A 10 7.970 -2.490 3.525 1.00 20.23 H new ATOM 0 HE2 PHE A 10 5.054 -2.886 0.442 1.00 3.31 H new ATOM 0 HZ PHE A 10 6.274 -3.839 2.355 1.00 22.22 H new ATOM 167 N PRO A 11 9.405 3.179 1.868 1.00 1.44 N ATOM 168 CA PRO A 11 10.430 4.208 1.662 1.00 41.20 C ATOM 169 C PRO A 11 10.690 4.479 0.184 1.00 43.43 C ATOM 170 O PRO A 11 11.307 5.483 -0.172 1.00 43.13 O ATOM 171 CB PRO A 11 11.673 3.606 2.322 1.00 72.23 C ATOM 172 CG PRO A 11 11.454 2.133 2.270 1.00 51.04 C ATOM 173 CD PRO A 11 9.971 1.929 2.404 1.00 3.52 C ATOM 0 HA PRO A 11 10.132 5.170 2.079 1.00 41.20 H new ATOM 0 HB2 PRO A 11 12.581 3.890 1.790 1.00 72.23 H new ATOM 0 HB3 PRO A 11 11.784 3.954 3.349 1.00 72.23 H new ATOM 0 HG2 PRO A 11 11.822 1.717 1.332 1.00 51.04 H new ATOM 0 HG3 PRO A 11 11.991 1.630 3.074 1.00 51.04 H new ATOM 0 HD2 PRO A 11 9.632 1.060 1.840 1.00 3.52 H new ATOM 0 HD3 PRO A 11 9.680 1.768 3.442 1.00 3.52 H new ATOM 178 N ASP A 12 10.215 3.582 -0.670 1.00 20.54 N ATOM 179 CA ASP A 12 10.395 3.725 -2.110 1.00 23.51 C ATOM 180 C ASP A 12 9.407 4.736 -2.684 1.00 54.34 C ATOM 181 O ASP A 12 9.772 5.583 -3.498 1.00 41.45 O ATOM 182 CB ASP A 12 10.220 2.375 -2.805 1.00 72.42 C ATOM 183 CG ASP A 12 10.982 2.294 -4.114 1.00 71.02 C ATOM 184 OD1 ASP A 12 10.439 2.742 -5.146 1.00 1.40 O ATOM 185 OD2 ASP A 12 12.122 1.781 -4.106 1.00 1.52 O ATOM 0 H ASP A 12 9.701 2.746 -0.391 1.00 20.54 H new ATOM 0 HA ASP A 12 11.407 4.089 -2.289 1.00 23.51 H new ATOM 0 HB2 ASP A 12 10.560 1.581 -2.140 1.00 72.42 H new ATOM 0 HB3 ASP A 12 9.161 2.201 -2.993 1.00 72.42 H new ATOM 189 N GLY A 13 8.153 4.641 -2.250 1.00 21.34 N ATOM 190 CA GLY A 13 7.130 5.551 -2.733 1.00 41.12 C ATOM 191 C GLY A 13 5.766 4.900 -2.820 1.00 73.51 C ATOM 192 O GLY A 13 4.740 5.577 -2.764 1.00 11.32 O ATOM 0 H GLY A 13 7.828 3.951 -1.573 1.00 21.34 H new ATOM 0 HA2 GLY A 13 7.075 6.415 -2.070 1.00 41.12 H new ATOM 0 HA3 GLY A 13 7.415 5.922 -3.717 1.00 41.12 H new ATOM 196 N ARG A 14 5.752 3.578 -2.960 1.00 35.52 N ATOM 197 CA ARG A 14 4.502 2.834 -3.060 1.00 25.22 C ATOM 198 C ARG A 14 3.665 3.005 -1.796 1.00 31.31 C ATOM 199 O ARG A 14 4.181 2.920 -0.682 1.00 41.23 O ATOM 200 CB ARG A 14 4.787 1.348 -3.297 1.00 60.45 C ATOM 201 CG ARG A 14 5.315 1.044 -4.689 1.00 61.32 C ATOM 202 CD ARG A 14 4.185 0.740 -5.660 1.00 40.21 C ATOM 203 NE ARG A 14 3.518 1.955 -6.122 1.00 31.44 N ATOM 204 CZ ARG A 14 4.069 2.814 -6.974 1.00 5.35 C ATOM 205 NH1 ARG A 14 5.284 2.595 -7.452 1.00 61.53 N ATOM 206 NH2 ARG A 14 3.398 3.897 -7.347 1.00 12.15 N ATOM 0 H ARG A 14 6.592 3.001 -3.007 1.00 35.52 H new ATOM 0 HA ARG A 14 3.939 3.230 -3.905 1.00 25.22 H new ATOM 0 HB2 ARG A 14 5.512 1.004 -2.559 1.00 60.45 H new ATOM 0 HB3 ARG A 14 3.871 0.780 -3.133 1.00 60.45 H new ATOM 0 HG2 ARG A 14 5.891 1.894 -5.054 1.00 61.32 H new ATOM 0 HG3 ARG A 14 5.995 0.194 -4.643 1.00 61.32 H new ATOM 0 HD2 ARG A 14 4.581 0.195 -6.517 1.00 40.21 H new ATOM 0 HD3 ARG A 14 3.457 0.088 -5.177 1.00 40.21 H new ATOM 0 HE ARG A 14 2.581 2.155 -5.773 1.00 31.44 H new ATOM 0 HH11 ARG A 14 5.802 1.764 -7.167 1.00 61.53 H new ATOM 0 HH12 ARG A 14 5.702 3.257 -8.105 1.00 61.53 H new ATOM 0 HH21 ARG A 14 2.462 4.069 -6.980 1.00 12.15 H new ATOM 0 HH22 ARG A 14 3.819 4.558 -8.001 1.00 12.15 H new TER 217 ARG A 14