USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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 3 CYS SG : rot -59:sc= 0.866 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -120:sc= 0.167 (180deg=-0.717) USER MOD Set 1.3: A 6 CYS SG : rot 114:sc= 0.738 USER MOD Set 1.4: A 8 LYS NZ :NH3+ -138:sc= -2.06! (180deg=-2.7) USER MOD Set 1.5: A 11 HIS : no HD1:sc= -0.303 X(o=-0.21,f=-0.67) USER MOD Set 1.6: A 16 CYS SG : rot 148:sc= 0.381 USER MOD Single : A 12 GLN : amide:sc= -0.531 K(o=-0.53,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 65:sc= 0.712 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 0.248 -6.171 -1.609 1.00 23.34 N ATOM 31 CA CYS A 3 -1.140 -6.516 -1.351 1.00 44.23 C ATOM 32 C CYS A 3 -1.325 -6.666 0.160 1.00 71.31 C ATOM 33 O CYS A 3 -0.477 -6.277 0.963 1.00 13.30 O ATOM 34 CB CYS A 3 -1.558 -7.779 -2.106 1.00 72.12 C ATOM 35 SG CYS A 3 -3.203 -7.685 -2.907 1.00 61.35 S ATOM 0 HA CYS A 3 -1.789 -5.721 -1.718 1.00 44.23 H new ATOM 0 HB2 CYS A 3 -0.810 -7.994 -2.869 1.00 72.12 H new ATOM 0 HB3 CYS A 3 -1.555 -8.619 -1.411 1.00 72.12 H new ATOM 0 HG CYS A 3 -4.110 -7.444 -2.008 1.00 61.35 H new ATOM 40 N TRP A 4 -2.461 -7.245 0.531 1.00 14.41 N ATOM 41 CA TRP A 4 -2.786 -7.460 1.937 1.00 43.12 C ATOM 42 C TRP A 4 -2.792 -8.947 2.272 1.00 33.14 C ATOM 43 O TRP A 4 -2.641 -9.333 3.432 1.00 64.24 O ATOM 44 CB TRP A 4 -4.146 -6.844 2.268 1.00 41.31 C ATOM 45 CG TRP A 4 -5.268 -7.404 1.447 1.00 64.31 C ATOM 46 CD1 TRP A 4 -5.577 -7.085 0.156 1.00 72.24 C ATOM 47 CD2 TRP A 4 -6.229 -8.380 1.863 1.00 70.44 C ATOM 48 NE1 TRP A 4 -6.673 -7.804 -0.256 1.00 73.14 N ATOM 49 CE2 TRP A 4 -7.091 -8.607 0.772 1.00 54.51 C ATOM 50 CE3 TRP A 4 -6.444 -9.087 3.049 1.00 52.21 C ATOM 51 CZ2 TRP A 4 -8.151 -9.508 0.835 1.00 3.24 C ATOM 52 CZ3 TRP A 4 -7.496 -9.981 3.110 1.00 12.34 C ATOM 53 CH2 TRP A 4 -8.338 -10.186 2.009 1.00 12.43 C ATOM 0 H TRP A 4 -3.173 -7.574 -0.122 1.00 14.41 H new ATOM 0 HA TRP A 4 -2.019 -6.974 2.540 1.00 43.12 H new ATOM 0 HB2 TRP A 4 -4.362 -7.005 3.324 1.00 41.31 H new ATOM 0 HB3 TRP A 4 -4.096 -5.766 2.114 1.00 41.31 H new ATOM 0 HD1 TRP A 4 -5.039 -6.372 -0.452 1.00 72.24 H new ATOM 0 HE1 TRP A 4 -7.105 -7.749 -1.178 1.00 73.14 H new ATOM 0 HE3 TRP A 4 -5.800 -8.937 3.903 1.00 52.21 H new ATOM 0 HZ2 TRP A 4 -8.802 -9.666 -0.012 1.00 3.24 H new ATOM 0 HZ3 TRP A 4 -7.672 -10.531 4.022 1.00 12.34 H new ATOM 0 HH2 TRP A 4 -9.151 -10.893 2.088 1.00 12.43 H new ATOM 64 N LYS A 5 -2.969 -9.779 1.251 1.00 3.13 N ATOM 65 CA LYS A 5 -2.994 -11.225 1.437 1.00 5.22 C ATOM 66 C LYS A 5 -1.944 -11.904 0.563 1.00 3.24 C ATOM 67 O LYS A 5 -1.389 -12.939 0.933 1.00 61.10 O ATOM 68 CB LYS A 5 -4.382 -11.778 1.108 1.00 22.20 C ATOM 69 CG LYS A 5 -4.652 -11.897 -0.382 1.00 24.30 C ATOM 70 CD LYS A 5 -4.845 -10.534 -1.024 1.00 55.12 C ATOM 71 CE LYS A 5 -6.100 -10.496 -1.883 1.00 51.13 C ATOM 72 NZ LYS A 5 -6.161 -11.646 -2.827 1.00 72.20 N1+ ATOM 0 H LYS A 5 -3.097 -9.476 0.285 1.00 3.13 H new ATOM 0 HA LYS A 5 -2.764 -11.436 2.481 1.00 5.22 H new ATOM 0 HB2 LYS A 5 -4.491 -12.760 1.568 1.00 22.20 H new ATOM 0 HB3 LYS A 5 -5.137 -11.131 1.555 1.00 22.20 H new ATOM 0 HG2 LYS A 5 -3.821 -12.412 -0.863 1.00 24.30 H new ATOM 0 HG3 LYS A 5 -5.541 -12.506 -0.544 1.00 24.30 H new ATOM 0 HD2 LYS A 5 -4.910 -9.771 -0.248 1.00 55.12 H new ATOM 0 HD3 LYS A 5 -3.976 -10.292 -1.636 1.00 55.12 H new ATOM 0 HE2 LYS A 5 -6.980 -10.507 -1.240 1.00 51.13 H new ATOM 0 HE3 LYS A 5 -6.127 -9.563 -2.445 1.00 51.13 H new ATOM 0 HZ1 LYS A 5 -6.189 -11.292 -3.804 1.00 72.20 H new ATOM 0 HZ2 LYS A 5 -5.320 -12.244 -2.700 1.00 72.20 H new ATOM 0 HZ3 LYS A 5 -7.016 -12.206 -2.637 1.00 72.20 H new ATOM 86 N CYS A 6 -1.675 -11.314 -0.597 1.00 5.05 N ATOM 87 CA CYS A 6 -0.691 -11.861 -1.523 1.00 4.21 C ATOM 88 C CYS A 6 0.692 -11.911 -0.880 1.00 25.40 C ATOM 89 O CYS A 6 1.254 -12.987 -0.674 1.00 12.52 O ATOM 90 CB CYS A 6 -0.641 -11.021 -2.801 1.00 24.12 C ATOM 91 SG CYS A 6 -2.217 -10.958 -3.711 1.00 53.40 S ATOM 0 H CYS A 6 -2.125 -10.457 -0.918 1.00 5.05 H new ATOM 0 HA CYS A 6 -0.992 -12.878 -1.776 1.00 4.21 H new ATOM 0 HB2 CYS A 6 -0.341 -10.005 -2.544 1.00 24.12 H new ATOM 0 HB3 CYS A 6 0.130 -11.424 -3.458 1.00 24.12 H new ATOM 0 HG CYS A 6 -2.686 -9.746 -3.683 1.00 53.40 H new ATOM 96 N GLY A 7 1.236 -10.739 -0.565 1.00 61.51 N ATOM 97 CA GLY A 7 2.548 -10.672 0.051 1.00 23.00 C ATOM 98 C GLY A 7 3.655 -10.467 -0.964 1.00 24.03 C ATOM 99 O GLY A 7 4.659 -9.813 -0.676 1.00 75.44 O ATOM 0 H GLY A 7 0.791 -9.835 -0.726 1.00 61.51 H new ATOM 0 HA2 GLY A 7 2.566 -9.856 0.773 1.00 23.00 H new ATOM 0 HA3 GLY A 7 2.733 -11.592 0.605 1.00 23.00 H new ATOM 103 N LYS A 8 3.476 -11.028 -2.155 1.00 15.13 N ATOM 104 CA LYS A 8 4.467 -10.905 -3.217 1.00 11.53 C ATOM 105 C LYS A 8 4.846 -9.444 -3.440 1.00 70.02 C ATOM 106 O LYS A 8 5.967 -9.140 -3.848 1.00 34.24 O ATOM 107 CB LYS A 8 3.930 -11.508 -4.517 1.00 13.44 C ATOM 108 CG LYS A 8 2.487 -11.134 -4.810 1.00 32.44 C ATOM 109 CD LYS A 8 2.214 -11.094 -6.304 1.00 13.32 C ATOM 110 CE LYS A 8 2.632 -9.763 -6.911 1.00 25.42 C ATOM 111 NZ LYS A 8 1.889 -8.621 -6.311 1.00 35.30 N1+ ATOM 0 H LYS A 8 2.652 -11.573 -2.409 1.00 15.13 H new ATOM 0 HA LYS A 8 5.359 -11.452 -2.912 1.00 11.53 H new ATOM 0 HB2 LYS A 8 4.557 -11.180 -5.346 1.00 13.44 H new ATOM 0 HB3 LYS A 8 4.012 -12.594 -4.465 1.00 13.44 H new ATOM 0 HG2 LYS A 8 1.820 -11.854 -4.336 1.00 32.44 H new ATOM 0 HG3 LYS A 8 2.267 -10.160 -4.373 1.00 32.44 H new ATOM 0 HD2 LYS A 8 2.753 -11.904 -6.795 1.00 13.32 H new ATOM 0 HD3 LYS A 8 1.152 -11.261 -6.486 1.00 13.32 H new ATOM 0 HE2 LYS A 8 3.702 -9.617 -6.764 1.00 25.42 H new ATOM 0 HE3 LYS A 8 2.458 -9.784 -7.987 1.00 25.42 H new ATOM 0 HZ1 LYS A 8 1.612 -7.955 -7.060 1.00 35.30 H new ATOM 0 HZ2 LYS A 8 1.037 -8.975 -5.830 1.00 35.30 H new ATOM 0 HZ3 LYS A 8 2.498 -8.134 -5.623 1.00 35.30 H new ATOM 125 N GLU A 9 3.905 -8.545 -3.169 1.00 50.13 N ATOM 126 CA GLU A 9 4.142 -7.116 -3.341 1.00 24.43 C ATOM 127 C GLU A 9 4.479 -6.791 -4.793 1.00 73.22 C ATOM 128 O GLU A 9 5.607 -6.993 -5.241 1.00 33.31 O ATOM 129 CB GLU A 9 5.278 -6.652 -2.427 1.00 22.35 C ATOM 130 CG GLU A 9 5.012 -6.899 -0.951 1.00 74.32 C ATOM 131 CD GLU A 9 6.204 -7.505 -0.236 1.00 50.33 C ATOM 132 OE1 GLU A 9 7.340 -7.326 -0.723 1.00 62.01 O ATOM 133 OE2 GLU A 9 6.001 -8.157 0.809 1.00 4.10 O ATOM 0 H GLU A 9 2.972 -8.780 -2.830 1.00 50.13 H new ATOM 0 HA GLU A 9 3.228 -6.587 -3.071 1.00 24.43 H new ATOM 0 HB2 GLU A 9 6.196 -7.166 -2.713 1.00 22.35 H new ATOM 0 HB3 GLU A 9 5.447 -5.587 -2.584 1.00 22.35 H new ATOM 0 HG2 GLU A 9 4.746 -5.957 -0.471 1.00 74.32 H new ATOM 0 HG3 GLU A 9 4.154 -7.563 -0.847 1.00 74.32 H new ATOM 140 N GLY A 10 3.490 -6.286 -5.525 1.00 31.31 N ATOM 141 CA GLY A 10 3.700 -5.942 -6.919 1.00 11.20 C ATOM 142 C GLY A 10 2.573 -5.100 -7.484 1.00 72.53 C ATOM 143 O GLY A 10 2.809 -4.177 -8.265 1.00 35.44 O ATOM 0 H GLY A 10 2.548 -6.109 -5.177 1.00 31.31 H new ATOM 0 HA2 GLY A 10 4.640 -5.399 -7.019 1.00 11.20 H new ATOM 0 HA3 GLY A 10 3.796 -6.856 -7.505 1.00 11.20 H new ATOM 147 N HIS A 11 1.344 -5.420 -7.092 1.00 14.22 N ATOM 148 CA HIS A 11 0.175 -4.687 -7.566 1.00 1.32 C ATOM 149 C HIS A 11 -0.623 -4.122 -6.395 1.00 54.51 C ATOM 150 O HIS A 11 -0.232 -4.267 -5.238 1.00 22.34 O ATOM 151 CB HIS A 11 -0.715 -5.597 -8.413 1.00 42.42 C ATOM 152 CG HIS A 11 -1.149 -6.841 -7.702 1.00 21.11 C ATOM 153 ND1 HIS A 11 -0.603 -8.082 -7.955 1.00 11.21 N ATOM 154 CD2 HIS A 11 -2.081 -7.031 -6.739 1.00 72.12 C ATOM 155 CE1 HIS A 11 -1.182 -8.981 -7.180 1.00 31.41 C ATOM 156 NE2 HIS A 11 -2.083 -8.369 -6.432 1.00 64.51 N ATOM 0 H HIS A 11 1.132 -6.182 -6.448 1.00 14.22 H new ATOM 0 HA HIS A 11 0.522 -3.857 -8.181 1.00 1.32 H new ATOM 0 HB2 HIS A 11 -1.598 -5.040 -8.725 1.00 42.42 H new ATOM 0 HB3 HIS A 11 -0.178 -5.875 -9.320 1.00 42.42 H new ATOM 0 HD2 HIS A 11 -2.707 -6.271 -6.295 1.00 72.12 H new ATOM 0 HE1 HIS A 11 -0.957 -10.037 -7.161 1.00 31.41 H new ATOM 0 HE2 HIS A 11 -2.682 -8.818 -5.739 1.00 64.51 H new ATOM 164 N GLN A 12 -1.743 -3.476 -6.705 1.00 71.14 N ATOM 165 CA GLN A 12 -2.595 -2.888 -5.678 1.00 61.14 C ATOM 166 C GLN A 12 -3.740 -3.828 -5.317 1.00 31.30 C ATOM 167 O GLN A 12 -4.238 -4.570 -6.164 1.00 4.13 O ATOM 168 CB GLN A 12 -3.152 -1.546 -6.155 1.00 55.15 C ATOM 169 CG GLN A 12 -4.273 -1.007 -5.281 1.00 74.41 C ATOM 170 CD GLN A 12 -4.339 0.507 -5.283 1.00 5.22 C ATOM 171 OE1 GLN A 12 -3.521 1.176 -4.650 1.00 62.10 O ATOM 172 NE2 GLN A 12 -5.314 1.057 -5.996 1.00 51.32 N ATOM 0 H GLN A 12 -2.081 -3.347 -7.659 1.00 71.14 H new ATOM 0 HA GLN A 12 -1.988 -2.725 -4.787 1.00 61.14 H new ATOM 0 HB2 GLN A 12 -2.343 -0.816 -6.185 1.00 55.15 H new ATOM 0 HB3 GLN A 12 -3.519 -1.657 -7.175 1.00 55.15 H new ATOM 0 HG2 GLN A 12 -5.225 -1.409 -5.629 1.00 74.41 H new ATOM 0 HG3 GLN A 12 -4.133 -1.359 -4.259 1.00 74.41 H new ATOM 0 HE21 GLN A 12 -5.970 0.465 -6.505 1.00 51.32 H new ATOM 0 HE22 GLN A 12 -5.407 2.072 -6.035 1.00 51.32 H new ATOM 181 N MET A 13 -4.153 -3.792 -4.054 1.00 41.13 N ATOM 182 CA MET A 13 -5.240 -4.641 -3.581 1.00 54.35 C ATOM 183 C MET A 13 -6.523 -4.366 -4.360 1.00 42.54 C ATOM 184 O MET A 13 -7.244 -5.290 -4.736 1.00 64.15 O ATOM 185 CB MET A 13 -5.479 -4.415 -2.087 1.00 72.42 C ATOM 186 CG MET A 13 -5.780 -2.968 -1.731 1.00 62.43 C ATOM 187 SD MET A 13 -5.689 -2.656 0.042 1.00 21.22 S ATOM 188 CE MET A 13 -7.367 -2.128 0.379 1.00 30.55 C ATOM 0 H MET A 13 -3.751 -3.184 -3.340 1.00 41.13 H new ATOM 0 HA MET A 13 -4.953 -5.680 -3.743 1.00 54.35 H new ATOM 0 HB2 MET A 13 -6.310 -5.041 -1.762 1.00 72.42 H new ATOM 0 HB3 MET A 13 -4.599 -4.741 -1.533 1.00 72.42 H new ATOM 0 HG2 MET A 13 -5.075 -2.317 -2.247 1.00 62.43 H new ATOM 0 HG3 MET A 13 -6.776 -2.709 -2.091 1.00 62.43 H new ATOM 0 HE1 MET A 13 -7.470 -1.898 1.439 1.00 30.55 H new ATOM 0 HE2 MET A 13 -7.594 -1.239 -0.209 1.00 30.55 H new ATOM 0 HE3 MET A 13 -8.060 -2.926 0.112 1.00 30.55 H new ATOM 198 N LYS A 14 -6.802 -3.089 -4.599 1.00 52.32 N ATOM 199 CA LYS A 14 -7.997 -2.691 -5.334 1.00 50.02 C ATOM 200 C LYS A 14 -8.034 -3.349 -6.710 1.00 33.55 C ATOM 201 O LYS A 14 -9.102 -3.700 -7.212 1.00 13.23 O ATOM 202 CB LYS A 14 -8.045 -1.169 -5.484 1.00 53.34 C ATOM 203 CG LYS A 14 -9.413 -0.640 -5.879 1.00 13.54 C ATOM 204 CD LYS A 14 -9.635 -0.730 -7.379 1.00 71.21 C ATOM 205 CE LYS A 14 -10.448 0.448 -7.895 1.00 22.44 C ATOM 206 NZ LYS A 14 -10.384 0.559 -9.378 1.00 63.22 N1+ ATOM 0 H LYS A 14 -6.216 -2.311 -4.294 1.00 52.32 H new ATOM 0 HA LYS A 14 -8.868 -3.022 -4.769 1.00 50.02 H new ATOM 0 HB2 LYS A 14 -7.745 -0.710 -4.542 1.00 53.34 H new ATOM 0 HB3 LYS A 14 -7.316 -0.863 -6.234 1.00 53.34 H new ATOM 0 HG2 LYS A 14 -10.187 -1.207 -5.361 1.00 13.54 H new ATOM 0 HG3 LYS A 14 -9.509 0.397 -5.558 1.00 13.54 H new ATOM 0 HD2 LYS A 14 -8.672 -0.760 -7.889 1.00 71.21 H new ATOM 0 HD3 LYS A 14 -10.150 -1.661 -7.616 1.00 71.21 H new ATOM 0 HE2 LYS A 14 -11.487 0.336 -7.584 1.00 22.44 H new ATOM 0 HE3 LYS A 14 -10.078 1.369 -7.446 1.00 22.44 H new ATOM 0 HZ1 LYS A 14 -10.951 1.373 -9.690 1.00 63.22 H new ATOM 0 HZ2 LYS A 14 -9.396 0.691 -9.674 1.00 63.22 H new ATOM 0 HZ3 LYS A 14 -10.761 -0.310 -9.808 1.00 63.22 H new ATOM 220 N ASP A 15 -6.862 -3.516 -7.312 1.00 54.05 N ATOM 221 CA ASP A 15 -6.761 -4.135 -8.629 1.00 21.21 C ATOM 222 C ASP A 15 -6.502 -5.634 -8.506 1.00 55.42 C ATOM 223 O ASP A 15 -6.568 -6.369 -9.492 1.00 41.40 O ATOM 224 CB ASP A 15 -5.644 -3.477 -9.441 1.00 32.21 C ATOM 225 CG ASP A 15 -5.796 -3.713 -10.931 1.00 1.42 C ATOM 226 OD1 ASP A 15 -6.894 -4.126 -11.358 1.00 34.53 O ATOM 227 OD2 ASP A 15 -4.817 -3.482 -11.670 1.00 65.12 O ATOM 0 H ASP A 15 -5.969 -3.232 -6.910 1.00 54.05 H new ATOM 0 HA ASP A 15 -7.710 -3.989 -9.146 1.00 21.21 H new ATOM 0 HB2 ASP A 15 -5.639 -2.405 -9.244 1.00 32.21 H new ATOM 0 HB3 ASP A 15 -4.681 -3.866 -9.111 1.00 32.21 H new ATOM 232 N CYS A 16 -6.208 -6.080 -7.290 1.00 25.30 N ATOM 233 CA CYS A 16 -5.937 -7.490 -7.037 1.00 73.44 C ATOM 234 C CYS A 16 -7.057 -8.367 -7.592 1.00 1.41 C ATOM 235 O CYS A 16 -8.216 -7.954 -7.644 1.00 32.31 O ATOM 236 CB CYS A 16 -5.776 -7.739 -5.536 1.00 62.45 C ATOM 237 SG CYS A 16 -5.285 -9.442 -5.114 1.00 22.02 S ATOM 0 H CYS A 16 -6.151 -5.485 -6.463 1.00 25.30 H new ATOM 0 HA CYS A 16 -5.008 -7.752 -7.544 1.00 73.44 H new ATOM 0 HB2 CYS A 16 -5.030 -7.049 -5.142 1.00 62.45 H new ATOM 0 HB3 CYS A 16 -6.718 -7.509 -5.037 1.00 62.45 H new ATOM 0 HG CYS A 16 -4.538 -9.427 -4.050 1.00 22.02 H new ATOM 242 N THR A 17 -6.702 -9.579 -8.006 1.00 31.35 N ATOM 243 CA THR A 17 -7.675 -10.514 -8.557 1.00 11.22 C ATOM 244 C THR A 17 -8.231 -11.431 -7.474 1.00 30.42 C ATOM 245 O THR A 17 -8.419 -12.627 -7.697 1.00 52.45 O ATOM 246 CB THR A 17 -7.057 -11.374 -9.675 1.00 22.10 C ATOM 247 OG1 THR A 17 -6.250 -12.411 -9.106 1.00 5.22 O ATOM 248 CG2 THR A 17 -6.212 -10.521 -10.609 1.00 64.41 C ATOM 0 H THR A 17 -5.747 -9.936 -7.970 1.00 31.35 H new ATOM 0 HA THR A 17 -8.486 -9.917 -8.975 1.00 11.22 H new ATOM 0 HB THR A 17 -7.868 -11.820 -10.251 1.00 22.10 H new ATOM 0 HG1 THR A 17 -6.818 -13.025 -8.595 1.00 5.22 H new ATOM 0 HG21 THR A 17 -5.786 -11.150 -11.391 1.00 64.41 H new ATOM 0 HG22 THR A 17 -6.836 -9.751 -11.063 1.00 64.41 H new ATOM 0 HG23 THR A 17 -5.408 -10.050 -10.044 1.00 64.41 H new