USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 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 -146:sc= 2.4 USER MOD Set 1.2: A 6 CYS SG : rot -112:sc= 0.887 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -0.245 K(o=5.3,f=-8.5!) USER MOD Set 1.4: A 16 CYS SG : rot 143:sc= 2.26 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0789 X(o=-0.079,f=0.38) USER MOD Single : A 13 MET CE :methyl -160:sc= -0.0937 (180deg=-0.554) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc=-0.00527 (180deg=-0.0924) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.546 -7.718 -12.047 1.00 0.00 N ATOM 26 CA GLY A 2 2.545 -7.577 -10.970 1.00 0.00 C ATOM 27 C GLY A 2 3.032 -6.700 -9.807 1.00 0.00 C ATOM 28 O GLY A 2 4.010 -5.972 -9.957 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.633 -7.148 -11.384 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.288 -8.565 -10.589 1.00 0.00 H new ATOM 32 N CYS A 3 2.367 -6.770 -8.646 1.00 0.00 N ATOM 33 CA CYS A 3 2.780 -6.084 -7.419 1.00 0.00 C ATOM 34 C CYS A 3 4.142 -6.578 -6.917 1.00 0.00 C ATOM 35 O CYS A 3 4.491 -7.763 -7.006 1.00 0.00 O ATOM 36 CB CYS A 3 1.642 -6.209 -6.390 1.00 0.00 C ATOM 37 SG CYS A 3 1.898 -5.399 -4.782 1.00 0.00 S ATOM 0 H CYS A 3 1.512 -7.315 -8.534 1.00 0.00 H new ATOM 0 HA CYS A 3 2.942 -5.023 -7.612 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.735 -5.801 -6.835 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.460 -7.269 -6.211 1.00 0.00 H new ATOM 0 HG CYS A 3 1.328 -6.100 -3.847 1.00 0.00 H new ATOM 42 N TRP A 4 4.910 -5.633 -6.383 1.00 0.00 N ATOM 43 CA TRP A 4 6.219 -5.864 -5.771 1.00 0.00 C ATOM 44 C TRP A 4 6.117 -5.850 -4.235 1.00 0.00 C ATOM 45 O TRP A 4 6.979 -6.393 -3.544 1.00 0.00 O ATOM 46 CB TRP A 4 7.214 -4.813 -6.297 1.00 0.00 C ATOM 47 CG TRP A 4 7.239 -4.538 -7.777 1.00 0.00 C ATOM 48 CD1 TRP A 4 6.885 -5.389 -8.767 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.577 -3.286 -8.452 1.00 0.00 C ATOM 50 NE1 TRP A 4 6.978 -4.761 -9.992 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.399 -3.458 -9.857 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.991 -2.010 -8.010 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.594 -2.416 -10.775 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.175 -0.949 -8.919 1.00 0.00 C ATOM 55 CH2 TRP A 4 7.980 -1.149 -10.299 1.00 0.00 C ATOM 0 H TRP A 4 4.631 -4.652 -6.363 1.00 0.00 H new ATOM 0 HA TRP A 4 6.585 -6.853 -6.048 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.006 -3.873 -5.787 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.215 -5.123 -5.999 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.574 -6.413 -8.620 1.00 0.00 H new ATOM 0 HE1 TRP A 4 6.762 -5.206 -10.884 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.170 -1.845 -6.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.450 -2.583 -11.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.468 0.025 -8.554 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.126 -0.332 -10.990 1.00 0.00 H new ATOM 66 N LYS A 5 5.058 -5.227 -3.693 1.00 0.00 N ATOM 67 CA LYS A 5 4.881 -4.947 -2.257 1.00 0.00 C ATOM 68 C LYS A 5 4.435 -6.194 -1.509 1.00 0.00 C ATOM 69 O LYS A 5 5.001 -6.549 -0.470 1.00 0.00 O ATOM 70 CB LYS A 5 3.831 -3.831 -2.065 1.00 0.00 C ATOM 71 CG LYS A 5 4.053 -2.545 -2.877 1.00 0.00 C ATOM 72 CD LYS A 5 5.406 -1.912 -2.562 1.00 0.00 C ATOM 73 CE LYS A 5 6.499 -2.324 -3.544 1.00 0.00 C ATOM 74 NZ LYS A 5 7.812 -2.420 -2.878 1.00 0.00 N ATOM 0 H LYS A 5 4.277 -4.894 -4.258 1.00 0.00 H new ATOM 0 HA LYS A 5 5.841 -4.624 -1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.851 -4.234 -2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.800 -3.568 -1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.995 -2.771 -3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.257 -1.833 -2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.305 -0.827 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.707 -2.193 -1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.245 -3.285 -3.991 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.553 -1.599 -4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.533 -2.702 -3.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.064 -1.496 -2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.765 -3.130 -2.119 1.00 0.00 H new ATOM 88 N CYS A 6 3.432 -6.843 -2.085 1.00 0.00 N ATOM 89 CA CYS A 6 2.759 -8.025 -1.562 1.00 0.00 C ATOM 90 C CYS A 6 2.854 -9.257 -2.487 1.00 0.00 C ATOM 91 O CYS A 6 2.766 -10.394 -2.014 1.00 0.00 O ATOM 92 CB CYS A 6 1.325 -7.605 -1.207 1.00 0.00 C ATOM 93 SG CYS A 6 0.349 -7.107 -2.657 1.00 0.00 S ATOM 0 H CYS A 6 3.045 -6.542 -2.979 1.00 0.00 H new ATOM 0 HA CYS A 6 3.266 -8.379 -0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.824 -8.433 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.360 -6.778 -0.498 1.00 0.00 H new ATOM 0 HG CYS A 6 0.102 -5.832 -2.597 1.00 0.00 H new ATOM 98 N GLY A 7 3.079 -9.057 -3.790 1.00 0.00 N ATOM 99 CA GLY A 7 3.168 -10.146 -4.774 1.00 0.00 C ATOM 100 C GLY A 7 1.828 -10.515 -5.422 1.00 0.00 C ATOM 101 O GLY A 7 1.677 -11.617 -5.947 1.00 0.00 O ATOM 0 H GLY A 7 3.206 -8.130 -4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.871 -9.858 -5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.579 -11.030 -4.286 1.00 0.00 H new ATOM 105 N LYS A 8 0.853 -9.606 -5.361 1.00 0.00 N ATOM 106 CA LYS A 8 -0.483 -9.705 -5.962 1.00 0.00 C ATOM 107 C LYS A 8 -0.584 -8.899 -7.237 1.00 0.00 C ATOM 108 O LYS A 8 -0.724 -7.682 -7.232 1.00 0.00 O ATOM 109 CB LYS A 8 -1.498 -9.214 -4.922 1.00 0.00 C ATOM 110 CG LYS A 8 -1.671 -10.153 -3.714 1.00 0.00 C ATOM 111 CD LYS A 8 -2.696 -9.562 -2.733 1.00 0.00 C ATOM 112 CE LYS A 8 -2.833 -10.352 -1.423 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.950 -9.844 -0.346 1.00 0.00 N ATOM 0 H LYS A 8 0.981 -8.726 -4.861 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.687 -10.740 -6.236 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.187 -8.233 -4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.465 -9.084 -5.408 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.002 -11.135 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.714 -10.294 -3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.410 -8.536 -2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.669 -9.518 -3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.869 -10.310 -1.086 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.601 -11.400 -1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.086 -10.415 0.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.958 -9.908 -0.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.186 -8.852 -0.143 1.00 0.00 H new ATOM 127 N GLU A 9 -0.581 -9.621 -8.342 1.00 0.00 N ATOM 128 CA GLU A 9 -0.917 -9.075 -9.639 1.00 0.00 C ATOM 129 C GLU A 9 -2.278 -8.360 -9.653 1.00 0.00 C ATOM 130 O GLU A 9 -3.136 -8.562 -8.788 1.00 0.00 O ATOM 131 CB GLU A 9 -0.959 -10.188 -10.672 1.00 0.00 C ATOM 132 CG GLU A 9 0.150 -11.246 -10.637 1.00 0.00 C ATOM 133 CD GLU A 9 -0.041 -12.197 -11.819 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.394 -11.865 -12.946 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.712 -13.247 -11.659 1.00 0.00 O ATOM 0 H GLU A 9 -0.343 -10.613 -8.362 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.144 -8.343 -9.874 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.914 -10.703 -10.570 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.950 -9.727 -11.660 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.129 -10.769 -10.690 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.115 -11.799 -9.698 1.00 0.00 H new ATOM 142 N GLY A 10 -2.471 -7.536 -10.679 1.00 0.00 N ATOM 143 CA GLY A 10 -3.649 -6.700 -10.878 1.00 0.00 C ATOM 144 C GLY A 10 -3.424 -5.242 -10.447 1.00 0.00 C ATOM 145 O GLY A 10 -4.092 -4.336 -10.946 1.00 0.00 O ATOM 0 H GLY A 10 -1.783 -7.429 -11.424 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.932 -6.723 -11.930 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.484 -7.116 -10.314 1.00 0.00 H new ATOM 149 N HIS A 11 -2.446 -5.015 -9.563 1.00 0.00 N ATOM 150 CA HIS A 11 -2.018 -3.714 -9.039 1.00 0.00 C ATOM 151 C HIS A 11 -0.483 -3.613 -8.920 1.00 0.00 C ATOM 152 O HIS A 11 0.237 -4.477 -9.431 1.00 0.00 O ATOM 153 CB HIS A 11 -2.701 -3.487 -7.684 1.00 0.00 C ATOM 154 CG HIS A 11 -2.375 -4.473 -6.586 1.00 0.00 C ATOM 155 ND1 HIS A 11 -3.116 -5.550 -6.165 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.336 -4.357 -5.712 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.519 -6.062 -5.074 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.385 -5.389 -4.760 1.00 0.00 N ATOM 0 H HIS A 11 -1.899 -5.782 -9.171 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.317 -2.933 -9.738 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.439 -2.489 -7.334 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.780 -3.497 -7.841 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.583 -3.583 -5.746 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.897 -6.906 -4.516 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.723 -5.586 -4.009 1.00 0.00 H new ATOM 166 N GLN A 12 0.037 -2.572 -8.246 1.00 0.00 N ATOM 167 CA GLN A 12 1.467 -2.457 -7.963 1.00 0.00 C ATOM 168 C GLN A 12 1.875 -1.730 -6.681 1.00 0.00 C ATOM 169 O GLN A 12 2.702 -2.254 -5.944 1.00 0.00 O ATOM 170 CB GLN A 12 2.164 -1.816 -9.160 1.00 0.00 C ATOM 171 CG GLN A 12 3.669 -2.125 -9.116 1.00 0.00 C ATOM 172 CD GLN A 12 4.242 -2.149 -10.515 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.321 -3.200 -11.130 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.576 -1.034 -11.113 1.00 0.00 N ATOM 0 H GLN A 12 -0.521 -1.797 -7.888 1.00 0.00 H new ATOM 0 HA GLN A 12 1.787 -3.484 -7.788 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.733 -2.193 -10.088 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.005 -0.738 -9.150 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.184 -1.373 -8.518 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.835 -3.087 -8.631 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.515 -0.148 -10.611 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.897 -1.051 -12.081 1.00 0.00 H new ATOM 183 N MET A 13 1.378 -0.513 -6.440 1.00 0.00 N ATOM 184 CA MET A 13 1.772 0.314 -5.283 1.00 0.00 C ATOM 185 C MET A 13 0.628 1.235 -4.877 1.00 0.00 C ATOM 186 O MET A 13 0.046 1.029 -3.824 1.00 0.00 O ATOM 187 CB MET A 13 3.021 1.175 -5.564 1.00 0.00 C ATOM 188 CG MET A 13 4.326 0.391 -5.735 1.00 0.00 C ATOM 189 SD MET A 13 5.756 1.398 -6.226 1.00 0.00 S ATOM 190 CE MET A 13 5.217 1.916 -7.872 1.00 0.00 C ATOM 0 H MET A 13 0.687 -0.067 -7.043 1.00 0.00 H new ATOM 0 HA MET A 13 2.012 -0.380 -4.477 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.845 1.759 -6.468 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.146 1.884 -4.746 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.558 -0.112 -4.796 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.172 -0.386 -6.483 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.082 2.231 -8.456 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.725 1.082 -8.373 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.518 2.748 -7.781 1.00 0.00 H new ATOM 200 N LYS A 14 0.243 2.194 -5.738 1.00 0.00 N ATOM 201 CA LYS A 14 -0.880 3.132 -5.501 1.00 0.00 C ATOM 202 C LYS A 14 -2.169 2.425 -5.075 1.00 0.00 C ATOM 203 O LYS A 14 -2.950 2.953 -4.293 1.00 0.00 O ATOM 204 CB LYS A 14 -1.206 3.950 -6.767 1.00 0.00 C ATOM 205 CG LYS A 14 -0.012 4.596 -7.492 1.00 0.00 C ATOM 206 CD LYS A 14 0.613 3.673 -8.559 1.00 0.00 C ATOM 207 CE LYS A 14 0.827 4.372 -9.911 1.00 0.00 C ATOM 208 NZ LYS A 14 -0.459 4.747 -10.548 1.00 0.00 N ATOM 0 H LYS A 14 0.708 2.345 -6.633 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.540 3.781 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.721 3.297 -7.472 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.906 4.739 -6.493 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.339 5.522 -7.966 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.749 4.864 -6.760 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.570 3.301 -8.193 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.032 2.806 -8.703 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.435 5.265 -9.766 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.384 3.712 -10.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.299 4.961 -11.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.131 3.957 -10.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.850 5.585 -10.073 1.00 0.00 H new ATOM 222 N ASP A 15 -2.312 1.233 -5.628 1.00 0.00 N ATOM 223 CA ASP A 15 -3.419 0.301 -5.639 1.00 0.00 C ATOM 224 C ASP A 15 -3.220 -0.900 -4.703 1.00 0.00 C ATOM 225 O ASP A 15 -4.128 -1.725 -4.550 1.00 0.00 O ATOM 226 CB ASP A 15 -3.632 -0.164 -7.095 1.00 0.00 C ATOM 227 CG ASP A 15 -2.440 -0.038 -8.065 1.00 0.00 C ATOM 228 OD1 ASP A 15 -1.263 -0.194 -7.655 1.00 0.00 O ATOM 229 OD2 ASP A 15 -2.693 0.201 -9.269 1.00 0.00 O ATOM 0 H ASP A 15 -1.533 0.843 -6.159 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.302 0.814 -5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.938 -1.210 -7.073 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.465 0.403 -7.511 1.00 0.00 H new ATOM 234 N CYS A 16 -2.041 -1.025 -4.091 1.00 0.00 N ATOM 235 CA CYS A 16 -1.790 -1.973 -3.022 1.00 0.00 C ATOM 236 C CYS A 16 -2.345 -1.425 -1.681 1.00 0.00 C ATOM 237 O CYS A 16 -2.905 -0.331 -1.609 1.00 0.00 O ATOM 238 CB CYS A 16 -0.288 -2.300 -3.024 1.00 0.00 C ATOM 239 SG CYS A 16 -0.046 -3.978 -2.390 1.00 0.00 S ATOM 0 H CYS A 16 -1.227 -0.459 -4.333 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.319 -2.914 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.113 -2.218 -4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.254 -1.583 -2.407 1.00 0.00 H new ATOM 0 HG CYS A 16 0.916 -4.556 -3.047 1.00 0.00 H new