USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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 -150:sc= 2.85! USER MOD Set 1.2: A 6 CYS SG : rot -135:sc= -0.586! USER MOD Set 1.3: A 11 HIS : no HD1:sc= -1.34! C(o=1.8!,f=-10!) USER MOD Set 1.4: A 16 CYS SG : rot 137:sc= 0.865! USER MOD Single : A 5 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.385) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0.058) 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 ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.378 -7.614 -11.960 1.00 0.00 N ATOM 26 CA GLY A 2 2.520 -7.667 -10.765 1.00 0.00 C ATOM 27 C GLY A 2 3.086 -6.824 -9.614 1.00 0.00 C ATOM 28 O GLY A 2 4.126 -6.190 -9.778 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.522 -7.310 -11.019 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.415 -8.702 -10.439 1.00 0.00 H new ATOM 32 N CYS A 3 2.422 -6.832 -8.451 1.00 0.00 N ATOM 33 CA CYS A 3 2.864 -6.107 -7.261 1.00 0.00 C ATOM 34 C CYS A 3 4.172 -6.663 -6.697 1.00 0.00 C ATOM 35 O CYS A 3 4.352 -7.875 -6.542 1.00 0.00 O ATOM 36 CB CYS A 3 1.728 -6.132 -6.237 1.00 0.00 C ATOM 37 SG CYS A 3 2.117 -5.330 -4.666 1.00 0.00 S ATOM 0 H CYS A 3 1.554 -7.349 -8.312 1.00 0.00 H new ATOM 0 HA CYS A 3 3.088 -5.074 -7.526 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.854 -5.647 -6.671 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.454 -7.169 -6.043 1.00 0.00 H new ATOM 0 HG CYS A 3 1.450 -5.904 -3.709 1.00 0.00 H new ATOM 42 N TRP A 4 5.056 -5.732 -6.348 1.00 0.00 N ATOM 43 CA TRP A 4 6.344 -5.976 -5.703 1.00 0.00 C ATOM 44 C TRP A 4 6.284 -5.744 -4.188 1.00 0.00 C ATOM 45 O TRP A 4 7.240 -6.063 -3.472 1.00 0.00 O ATOM 46 CB TRP A 4 7.393 -5.067 -6.357 1.00 0.00 C ATOM 47 CG TRP A 4 7.430 -5.058 -7.860 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.146 -6.101 -8.673 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.725 -3.940 -8.753 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.291 -5.723 -9.991 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.641 -4.396 -10.103 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.034 -2.576 -8.553 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.892 -3.558 -11.198 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.285 -1.722 -9.646 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.212 -2.210 -10.964 1.00 0.00 C ATOM 0 H TRP A 4 4.886 -4.740 -6.515 1.00 0.00 H new ATOM 0 HA TRP A 4 6.616 -7.022 -5.841 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.222 -4.047 -6.014 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.377 -5.365 -5.993 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.850 -7.084 -8.339 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.156 -6.349 -10.785 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.079 -2.182 -7.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.840 -3.942 -12.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.535 -0.686 -9.471 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.402 -1.548 -11.796 1.00 0.00 H new ATOM 66 N LYS A 5 5.179 -5.178 -3.686 1.00 0.00 N ATOM 67 CA LYS A 5 5.042 -4.709 -2.302 1.00 0.00 C ATOM 68 C LYS A 5 4.477 -5.786 -1.388 1.00 0.00 C ATOM 69 O LYS A 5 5.082 -6.119 -0.369 1.00 0.00 O ATOM 70 CB LYS A 5 4.164 -3.448 -2.239 1.00 0.00 C ATOM 71 CG LYS A 5 4.479 -2.360 -3.270 1.00 0.00 C ATOM 72 CD LYS A 5 5.949 -1.942 -3.366 1.00 0.00 C ATOM 73 CE LYS A 5 6.537 -1.388 -2.067 1.00 0.00 C ATOM 74 NZ LYS A 5 7.656 -2.183 -1.518 1.00 0.00 N ATOM 0 H LYS A 5 4.337 -5.030 -4.243 1.00 0.00 H new ATOM 0 HA LYS A 5 6.043 -4.464 -1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.123 -3.747 -2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.255 -3.015 -1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.155 -2.709 -4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.884 -1.478 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.539 -2.804 -3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.049 -1.187 -4.146 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.883 -0.369 -2.244 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.746 -1.331 -1.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.230 -1.586 -0.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.278 -2.990 -0.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.248 -2.533 -2.298 1.00 0.00 H new ATOM 88 N CYS A 6 3.359 -6.362 -1.816 1.00 0.00 N ATOM 89 CA CYS A 6 2.646 -7.445 -1.157 1.00 0.00 C ATOM 90 C CYS A 6 2.813 -8.783 -1.904 1.00 0.00 C ATOM 91 O CYS A 6 2.881 -9.839 -1.270 1.00 0.00 O ATOM 92 CB CYS A 6 1.187 -6.996 -0.993 1.00 0.00 C ATOM 93 SG CYS A 6 0.365 -6.781 -2.602 1.00 0.00 S ATOM 0 H CYS A 6 2.903 -6.068 -2.680 1.00 0.00 H new ATOM 0 HA CYS A 6 3.064 -7.646 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.643 -7.733 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.155 -6.058 -0.440 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.310 -5.670 -2.599 1.00 0.00 H new ATOM 98 N GLY A 7 2.947 -8.749 -3.236 1.00 0.00 N ATOM 99 CA GLY A 7 3.041 -9.938 -4.094 1.00 0.00 C ATOM 100 C GLY A 7 1.706 -10.356 -4.723 1.00 0.00 C ATOM 101 O GLY A 7 1.435 -11.549 -4.855 1.00 0.00 O ATOM 0 H GLY A 7 2.994 -7.875 -3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.761 -9.745 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.431 -10.769 -3.506 1.00 0.00 H new ATOM 105 N LYS A 8 0.846 -9.391 -5.066 1.00 0.00 N ATOM 106 CA LYS A 8 -0.479 -9.561 -5.690 1.00 0.00 C ATOM 107 C LYS A 8 -0.586 -8.851 -7.025 1.00 0.00 C ATOM 108 O LYS A 8 -0.539 -7.635 -7.130 1.00 0.00 O ATOM 109 CB LYS A 8 -1.523 -9.005 -4.710 1.00 0.00 C ATOM 110 CG LYS A 8 -1.791 -9.906 -3.488 1.00 0.00 C ATOM 111 CD LYS A 8 -2.912 -9.321 -2.612 1.00 0.00 C ATOM 112 CE LYS A 8 -3.031 -9.989 -1.227 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.176 -9.349 -0.196 1.00 0.00 N ATOM 0 H LYS A 8 1.066 -8.408 -4.907 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.645 -10.619 -5.892 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.191 -8.028 -4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.460 -8.850 -5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.069 -10.906 -3.822 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.879 -10.008 -2.899 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.735 -8.254 -2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.862 -9.423 -3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.071 -9.953 -0.901 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.760 -11.041 -1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.299 -9.841 0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.179 -9.405 -0.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.450 -8.351 -0.089 1.00 0.00 H new ATOM 127 N GLU A 9 -0.757 -9.633 -8.074 1.00 0.00 N ATOM 128 CA GLU A 9 -0.805 -9.132 -9.433 1.00 0.00 C ATOM 129 C GLU A 9 -2.041 -8.263 -9.694 1.00 0.00 C ATOM 130 O GLU A 9 -2.970 -8.209 -8.887 1.00 0.00 O ATOM 131 CB GLU A 9 -0.755 -10.290 -10.420 1.00 0.00 C ATOM 132 CG GLU A 9 0.180 -11.451 -10.054 1.00 0.00 C ATOM 133 CD GLU A 9 0.162 -12.530 -11.135 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.690 -13.448 -11.057 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.024 -12.497 -12.039 1.00 0.00 O ATOM 0 H GLU A 9 -0.868 -10.645 -8.005 1.00 0.00 H new ATOM 0 HA GLU A 9 0.068 -8.495 -9.574 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.764 -10.686 -10.536 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.453 -9.899 -11.392 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.196 -11.078 -9.925 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.125 -11.882 -9.100 1.00 0.00 H new ATOM 142 N GLY A 10 -2.068 -7.582 -10.836 1.00 0.00 N ATOM 143 CA GLY A 10 -3.165 -6.690 -11.208 1.00 0.00 C ATOM 144 C GLY A 10 -3.051 -5.255 -10.668 1.00 0.00 C ATOM 145 O GLY A 10 -3.805 -4.385 -11.099 1.00 0.00 O ATOM 0 H GLY A 10 -1.326 -7.633 -11.534 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.226 -6.649 -12.296 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.100 -7.122 -10.853 1.00 0.00 H new ATOM 149 N HIS A 11 -2.099 -5.007 -9.762 1.00 0.00 N ATOM 150 CA HIS A 11 -1.694 -3.689 -9.266 1.00 0.00 C ATOM 151 C HIS A 11 -0.167 -3.610 -9.088 1.00 0.00 C ATOM 152 O HIS A 11 0.554 -4.519 -9.515 1.00 0.00 O ATOM 153 CB HIS A 11 -2.417 -3.381 -7.946 1.00 0.00 C ATOM 154 CG HIS A 11 -2.122 -4.297 -6.777 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.845 -5.382 -6.353 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.159 -4.094 -5.835 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.300 -5.828 -5.208 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.226 -5.088 -4.844 1.00 0.00 N ATOM 0 H HIS A 11 -1.562 -5.761 -9.333 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.978 -2.938 -10.004 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.166 -2.362 -7.651 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.491 -3.404 -8.133 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.445 -3.284 -5.848 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.673 -6.673 -4.647 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.611 -5.221 -4.041 1.00 0.00 H new ATOM 166 N GLN A 12 0.327 -2.538 -8.457 1.00 0.00 N ATOM 167 CA GLN A 12 1.720 -2.396 -8.048 1.00 0.00 C ATOM 168 C GLN A 12 1.862 -1.690 -6.684 1.00 0.00 C ATOM 169 O GLN A 12 2.019 -2.392 -5.695 1.00 0.00 O ATOM 170 CB GLN A 12 2.531 -1.802 -9.211 1.00 0.00 C ATOM 171 CG GLN A 12 3.905 -2.484 -9.399 1.00 0.00 C ATOM 172 CD GLN A 12 4.249 -2.626 -10.879 1.00 0.00 C ATOM 173 OE1 GLN A 12 3.939 -3.629 -11.509 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.823 -1.637 -11.520 1.00 0.00 N ATOM 0 H GLN A 12 -0.247 -1.731 -8.214 1.00 0.00 H new ATOM 0 HA GLN A 12 2.159 -3.374 -7.848 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.956 -1.895 -10.132 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.681 -0.737 -9.035 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.676 -1.900 -8.897 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.894 -3.467 -8.929 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.091 -0.791 -11.017 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.002 -1.714 -12.521 1.00 0.00 H new ATOM 183 N MET A 13 1.721 -0.363 -6.579 1.00 0.00 N ATOM 184 CA MET A 13 1.763 0.381 -5.297 1.00 0.00 C ATOM 185 C MET A 13 0.522 1.258 -5.071 1.00 0.00 C ATOM 186 O MET A 13 -0.036 1.293 -3.979 1.00 0.00 O ATOM 187 CB MET A 13 3.016 1.269 -5.224 1.00 0.00 C ATOM 188 CG MET A 13 4.334 0.526 -5.466 1.00 0.00 C ATOM 189 SD MET A 13 5.086 0.754 -7.104 1.00 0.00 S ATOM 190 CE MET A 13 5.778 2.420 -6.873 1.00 0.00 C ATOM 0 H MET A 13 1.572 0.240 -7.388 1.00 0.00 H new ATOM 0 HA MET A 13 1.788 -0.376 -4.513 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.923 2.068 -5.959 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.055 1.742 -4.243 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.052 0.845 -4.711 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.161 -0.539 -5.312 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.285 2.733 -7.786 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.974 3.120 -6.646 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.491 2.407 -6.049 1.00 0.00 H new ATOM 200 N LYS A 14 0.057 1.933 -6.126 1.00 0.00 N ATOM 201 CA LYS A 14 -1.084 2.871 -6.149 1.00 0.00 C ATOM 202 C LYS A 14 -2.350 2.325 -5.490 1.00 0.00 C ATOM 203 O LYS A 14 -3.131 3.003 -4.826 1.00 0.00 O ATOM 204 CB LYS A 14 -1.486 3.088 -7.625 1.00 0.00 C ATOM 205 CG LYS A 14 -2.396 4.307 -7.879 1.00 0.00 C ATOM 206 CD LYS A 14 -3.842 3.841 -8.139 1.00 0.00 C ATOM 207 CE LYS A 14 -4.799 4.957 -8.564 1.00 0.00 C ATOM 208 NZ LYS A 14 -5.204 5.797 -7.416 1.00 0.00 N ATOM 0 H LYS A 14 0.489 1.838 -7.045 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.753 3.763 -5.617 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.580 3.199 -8.220 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.994 2.193 -7.983 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.370 4.976 -7.019 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.028 4.873 -8.735 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.830 3.075 -8.914 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.228 3.373 -7.234 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.319 5.580 -9.319 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.685 4.521 -9.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.852 6.542 -7.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.684 5.207 -6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.361 6.233 -6.991 1.00 0.00 H new ATOM 222 N ASP A 15 -2.584 1.081 -5.858 1.00 0.00 N ATOM 223 CA ASP A 15 -3.762 0.275 -5.618 1.00 0.00 C ATOM 224 C ASP A 15 -3.488 -0.725 -4.484 1.00 0.00 C ATOM 225 O ASP A 15 -4.423 -1.357 -3.979 1.00 0.00 O ATOM 226 CB ASP A 15 -4.023 -0.446 -6.947 1.00 0.00 C ATOM 227 CG ASP A 15 -5.325 -0.060 -7.654 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.390 -0.652 -7.346 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.274 0.787 -8.571 1.00 0.00 O ATOM 0 H ASP A 15 -1.884 0.559 -6.385 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.624 0.866 -5.310 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.190 -0.246 -7.620 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.033 -1.520 -6.763 1.00 0.00 H new ATOM 234 N CYS A 16 -2.207 -0.892 -4.118 1.00 0.00 N ATOM 235 CA CYS A 16 -1.751 -1.774 -3.064 1.00 0.00 C ATOM 236 C CYS A 16 -2.222 -1.268 -1.688 1.00 0.00 C ATOM 237 O CYS A 16 -2.652 -0.126 -1.510 1.00 0.00 O ATOM 238 CB CYS A 16 -0.239 -2.035 -3.196 1.00 0.00 C ATOM 239 SG CYS A 16 0.046 -3.658 -2.456 1.00 0.00 S ATOM 0 H CYS A 16 -1.443 -0.392 -4.573 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.213 -2.756 -3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.070 -2.022 -4.241 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.337 -1.265 -2.683 1.00 0.00 H new ATOM 0 HG CYS A 16 0.854 -4.343 -3.210 1.00 0.00 H new