USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 94 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 Set 1.1: A 1 CYS SG : rot -83:sc= -0.176 USER MOD Set 1.2: A 17 ASN :FLIP amide:sc= -0.256 F(o=-4.6!,f=-0.43) USER MOD Single : A 1 CYS N :NH3+ -135:sc= 0.0893 (180deg=-0.0169) USER MOD Single : A 3 GLN :FLIP amide:sc= -0.215 F(o=-2.3,f=-0.21) USER MOD Single : A 5 CYS SG : rot -170:sc= 0.615 USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -7.890 -9.408 -1.865 1.00 0.00 N ATOM 2 CA CYS A 1 -7.130 -8.986 -3.077 1.00 0.00 C ATOM 3 C CYS A 1 -5.635 -8.939 -2.752 1.00 0.00 C ATOM 4 O CYS A 1 -5.174 -9.552 -1.810 1.00 0.00 O ATOM 5 CB CYS A 1 -7.600 -7.597 -3.514 1.00 0.00 C ATOM 6 SG CYS A 1 -7.985 -5.863 -3.870 1.00 0.00 S ATOM 0 H1 CYS A 1 -8.597 -10.123 -2.130 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.234 -9.813 -1.167 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.370 -8.583 -1.451 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.304 -9.700 -3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.441 -7.825 -4.568 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -8.641 -7.829 -3.291 1.00 0.00 H new ATOM 0 HG CYS A 1 -8.802 -5.406 -2.968 1.00 0.00 H new ATOM 13 N ARG A 2 -4.875 -8.212 -3.525 1.00 0.00 N ATOM 14 CA ARG A 2 -3.411 -8.121 -3.261 1.00 0.00 C ATOM 15 C ARG A 2 -3.100 -6.761 -2.636 1.00 0.00 C ATOM 16 O ARG A 2 -3.689 -5.758 -2.989 1.00 0.00 O ATOM 17 CB ARG A 2 -2.641 -8.268 -4.575 1.00 0.00 C ATOM 18 CG ARG A 2 -2.765 -9.704 -5.089 1.00 0.00 C ATOM 19 CD ARG A 2 -4.197 -9.961 -5.565 1.00 0.00 C ATOM 20 NE ARG A 2 -4.654 -8.826 -6.415 1.00 0.00 N ATOM 21 CZ ARG A 2 -4.983 -9.038 -7.660 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.730 -10.061 -7.972 1.00 0.00 N ATOM 23 NH2 ARG A 2 -4.564 -8.227 -8.592 1.00 0.00 N ATOM 0 H ARG A 2 -5.205 -7.677 -4.328 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.111 -8.917 -2.579 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.032 -7.571 -5.316 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.592 -8.016 -4.423 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.065 -9.869 -5.908 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.503 -10.407 -4.298 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.241 -10.892 -6.130 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.860 -10.076 -4.708 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.710 -7.885 -6.025 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.057 -10.695 -7.243 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.987 -10.227 -8.945 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.980 -7.428 -8.348 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.821 -8.392 -9.565 1.00 0.00 H new ATOM 37 N GLN A 3 -2.184 -6.715 -1.709 1.00 0.00 N ATOM 38 CA GLN A 3 -1.848 -5.414 -1.067 1.00 0.00 C ATOM 39 C GLN A 3 -0.336 -5.316 -0.852 1.00 0.00 C ATOM 40 O GLN A 3 0.231 -6.071 -0.089 1.00 0.00 O ATOM 41 CB GLN A 3 -2.564 -5.307 0.284 1.00 0.00 C ATOM 42 CG GLN A 3 -2.712 -6.699 0.904 1.00 0.00 C ATOM 43 CD GLN A 3 -4.167 -7.158 0.790 1.00 0.00 C ATOM 44 OE1 GLN A 3 -4.895 -6.737 -0.209 1.00 0.00 O flip ATOM 45 NE2 GLN A 3 -4.647 -7.905 1.619 1.00 0.00 N flip ATOM 0 H GLN A 3 -1.656 -7.519 -1.369 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.173 -4.601 -1.716 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.000 -4.658 0.954 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.545 -4.852 0.151 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.056 -7.406 0.396 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.408 -6.677 1.950 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.078 -8.234 2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.619 -8.203 1.535 1.00 0.00 H new ATOM 63 N CYS A 5 1.233 -1.848 -1.112 1.00 0.00 N ATOM 64 CA CYS A 5 1.486 -0.384 -1.240 1.00 0.00 C ATOM 65 C CYS A 5 1.267 0.055 -2.689 1.00 0.00 C ATOM 66 O CYS A 5 2.017 -0.301 -3.576 1.00 0.00 O ATOM 67 CB CYS A 5 2.928 -0.071 -0.828 1.00 0.00 C ATOM 68 SG CYS A 5 4.173 1.245 -0.815 1.00 0.00 S ATOM 0 HA CYS A 5 0.796 0.154 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.905 -0.344 0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.468 -0.861 -1.350 1.00 0.00 H new ATOM 0 HG CYS A 5 5.324 0.750 -0.467 1.00 0.00 H new ATOM 73 N SER A 6 0.246 0.830 -2.934 1.00 0.00 N ATOM 74 CA SER A 6 -0.020 1.299 -4.322 1.00 0.00 C ATOM 75 C SER A 6 0.011 2.827 -4.354 1.00 0.00 C ATOM 76 O SER A 6 0.411 3.431 -5.330 1.00 0.00 O ATOM 77 CB SER A 6 -1.397 0.806 -4.774 1.00 0.00 C ATOM 0 H SER A 6 -0.416 1.159 -2.231 1.00 0.00 H new ATOM 0 HA SER A 6 0.743 0.904 -4.993 1.00 0.00 H new ATOM 82 N PHE A 7 -0.407 3.459 -3.290 1.00 0.00 N ATOM 83 CA PHE A 7 -0.400 4.949 -3.256 1.00 0.00 C ATOM 84 C PHE A 7 0.523 5.429 -2.134 1.00 0.00 C ATOM 85 O PHE A 7 0.182 6.313 -1.372 1.00 0.00 O ATOM 86 CB PHE A 7 -1.819 5.464 -3.004 1.00 0.00 C ATOM 87 CG PHE A 7 -2.551 4.505 -2.094 1.00 0.00 C ATOM 88 CD1 PHE A 7 -2.410 4.610 -0.706 1.00 0.00 C ATOM 89 CD2 PHE A 7 -3.370 3.511 -2.642 1.00 0.00 C ATOM 90 CE1 PHE A 7 -3.089 3.721 0.136 1.00 0.00 C ATOM 91 CE2 PHE A 7 -4.049 2.622 -1.800 1.00 0.00 C ATOM 92 CZ PHE A 7 -3.908 2.726 -0.411 1.00 0.00 C ATOM 0 H PHE A 7 -0.753 3.007 -2.443 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.041 5.331 -4.212 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.782 6.455 -2.551 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.353 5.565 -3.949 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.777 5.377 -0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.478 3.430 -3.714 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.981 3.803 1.207 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.682 1.856 -2.222 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.431 2.039 0.238 1.00 0.00 H new ATOM 102 N GLY A 8 1.690 4.855 -2.026 1.00 0.00 N ATOM 103 CA GLY A 8 2.634 5.279 -0.955 1.00 0.00 C ATOM 104 C GLY A 8 3.741 6.142 -1.565 1.00 0.00 C ATOM 105 O GLY A 8 3.995 6.074 -2.750 1.00 0.00 O ATOM 0 H GLY A 8 2.030 4.110 -2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.102 5.840 -0.187 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.066 4.404 -0.469 1.00 0.00 H new ATOM 109 N PRO A 9 4.369 6.930 -0.730 1.00 0.00 N ATOM 110 CA PRO A 9 5.459 7.825 -1.153 1.00 0.00 C ATOM 111 C PRO A 9 6.757 7.034 -1.342 1.00 0.00 C ATOM 112 O PRO A 9 7.678 7.482 -1.997 1.00 0.00 O ATOM 113 CB PRO A 9 5.581 8.816 0.009 1.00 0.00 C ATOM 114 CG PRO A 9 4.973 8.114 1.246 1.00 0.00 C ATOM 115 CD PRO A 9 4.052 7.001 0.712 1.00 0.00 C ATOM 0 HA PRO A 9 5.266 8.318 -2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.623 9.081 0.186 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.050 9.742 -0.212 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.756 7.698 1.879 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.412 8.822 1.856 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.246 6.051 1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.001 7.240 0.878 1.00 0.00 H new ATOM 123 N PHE A 10 6.834 5.860 -0.780 1.00 0.00 N ATOM 124 CA PHE A 10 8.069 5.040 -0.933 1.00 0.00 C ATOM 125 C PHE A 10 7.750 3.794 -1.763 1.00 0.00 C ATOM 126 O PHE A 10 8.217 3.643 -2.875 1.00 0.00 O ATOM 127 CB PHE A 10 8.581 4.621 0.445 1.00 0.00 C ATOM 128 CG PHE A 10 9.311 5.779 1.082 1.00 0.00 C ATOM 129 CD1 PHE A 10 8.608 6.708 1.858 1.00 0.00 C ATOM 130 CD2 PHE A 10 10.691 5.924 0.897 1.00 0.00 C ATOM 131 CE1 PHE A 10 9.285 7.782 2.449 1.00 0.00 C ATOM 132 CE2 PHE A 10 11.368 6.997 1.487 1.00 0.00 C ATOM 133 CZ PHE A 10 10.665 7.926 2.263 1.00 0.00 C ATOM 0 H PHE A 10 6.095 5.433 -0.221 1.00 0.00 H new ATOM 0 HA PHE A 10 8.836 5.628 -1.438 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.748 4.311 1.076 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.247 3.763 0.352 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.543 6.596 2.001 1.00 0.00 H new ATOM 0 HD2 PHE A 10 11.233 5.207 0.298 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.743 8.499 3.048 1.00 0.00 H new ATOM 0 HE2 PHE A 10 12.433 7.108 1.344 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.187 8.754 2.718 1.00 0.00 H new ATOM 155 N PHE A 12 7.418 0.591 0.016 1.00 0.00 N ATOM 156 CA PHE A 12 7.793 -0.597 0.834 1.00 0.00 C ATOM 157 C PHE A 12 6.817 -0.742 2.005 1.00 0.00 C ATOM 158 O PHE A 12 6.609 -1.822 2.522 1.00 0.00 O ATOM 159 CB PHE A 12 9.225 -0.432 1.359 1.00 0.00 C ATOM 160 CG PHE A 12 9.243 0.502 2.547 1.00 0.00 C ATOM 161 CD1 PHE A 12 9.065 1.878 2.359 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.441 -0.008 3.836 1.00 0.00 C ATOM 163 CE1 PHE A 12 9.086 2.743 3.459 1.00 0.00 C ATOM 164 CE2 PHE A 12 9.461 0.858 4.936 1.00 0.00 C ATOM 165 CZ PHE A 12 9.283 2.232 4.748 1.00 0.00 C ATOM 0 HA PHE A 12 7.744 -1.494 0.216 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.629 -1.403 1.645 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.866 -0.040 0.570 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.911 2.272 1.365 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.578 -1.069 3.982 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.950 3.805 3.314 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.614 0.465 5.930 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.297 2.899 5.597 1.00 0.00 H new ATOM 175 N VAL A 13 6.214 0.336 2.423 1.00 0.00 N ATOM 176 CA VAL A 13 5.251 0.257 3.557 1.00 0.00 C ATOM 177 C VAL A 13 4.195 -0.806 3.251 1.00 0.00 C ATOM 178 O VAL A 13 3.682 -1.461 4.137 1.00 0.00 O ATOM 179 CB VAL A 13 4.570 1.614 3.746 1.00 0.00 C ATOM 180 CG1 VAL A 13 3.975 1.695 5.152 1.00 0.00 C ATOM 181 CG2 VAL A 13 5.602 2.729 3.565 1.00 0.00 C ATOM 0 H VAL A 13 6.346 1.267 2.029 1.00 0.00 H new ATOM 0 HA VAL A 13 5.784 -0.010 4.470 1.00 0.00 H new ATOM 0 HB VAL A 13 3.775 1.728 3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.490 2.662 5.287 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.241 0.900 5.283 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.769 1.582 5.890 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.119 3.697 3.699 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.395 2.614 4.303 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.028 2.672 2.563 1.00 0.00 H new ATOM 191 N CYS A 14 3.869 -0.983 2.000 1.00 0.00 N ATOM 192 CA CYS A 14 2.850 -2.006 1.630 1.00 0.00 C ATOM 193 C CYS A 14 1.572 -1.773 2.436 1.00 0.00 C ATOM 194 O CYS A 14 1.242 -2.529 3.327 1.00 0.00 O ATOM 195 CB CYS A 14 3.399 -3.403 1.926 1.00 0.00 C ATOM 196 SG CYS A 14 3.939 -4.046 0.322 1.00 0.00 S ATOM 0 H CYS A 14 4.265 -0.463 1.217 1.00 0.00 H new ATOM 0 HA CYS A 14 2.623 -1.924 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.228 -3.359 2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.635 -4.041 2.370 1.00 0.00 H new ATOM 0 HG CYS A 14 4.427 -5.241 0.476 1.00 0.00 H new ATOM 214 N GLY A 16 -2.267 -0.944 1.383 1.00 0.00 N ATOM 215 CA GLY A 16 -3.342 -0.584 0.416 1.00 0.00 C ATOM 216 C GLY A 16 -4.137 -1.839 0.050 1.00 0.00 C ATOM 217 O GLY A 16 -3.976 -2.883 0.649 1.00 0.00 O ATOM 0 HA2 GLY A 16 -4.003 0.164 0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.907 -0.141 -0.480 1.00 0.00 H new ATOM 221 N ASN A 17 -4.996 -1.747 -0.929 1.00 0.00 N ATOM 222 CA ASN A 17 -5.797 -2.938 -1.327 1.00 0.00 C ATOM 223 C ASN A 17 -5.915 -2.995 -2.853 1.00 0.00 C ATOM 224 O ASN A 17 -6.068 -1.984 -3.510 1.00 0.00 O ATOM 225 CB ASN A 17 -7.195 -2.835 -0.711 1.00 0.00 C ATOM 226 CG ASN A 17 -8.039 -4.030 -1.157 1.00 0.00 C ATOM 227 OD1 ASN A 17 -8.986 -3.852 -2.037 1.00 0.00 O flip ATOM 228 ND2 ASN A 17 -7.835 -5.137 -0.700 1.00 0.00 N flip ATOM 0 H ASN A 17 -5.177 -0.901 -1.469 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.304 -3.842 -0.971 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.124 -2.812 0.376 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.672 -1.904 -1.019 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.095 -5.276 -0.012 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.404 -5.927 -1.004 1.00 0.00 H new