USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 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 Single : A 1 CYS N :NH3+ -167:sc= -0.197 (180deg=-0.544) USER MOD Single : A 5 GLN : amide:sc= -4.34! C(o=-4.3!,f=-9.9!) USER MOD Single : A 8 MET CE :methyl -156:sc= -0.255 (180deg=-1.09) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0353 (180deg=-0.297) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.506 4.868 2.916 1.00 0.00 N ATOM 2 CA CYS A 1 1.206 3.936 3.837 1.00 0.00 C ATOM 3 C CYS A 1 2.695 3.869 3.512 1.00 0.00 C ATOM 4 O CYS A 1 3.534 3.805 4.411 1.00 0.00 O ATOM 5 CB CYS A 1 0.563 2.554 3.708 1.00 0.00 C ATOM 6 SG CYS A 1 1.061 1.360 4.993 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.446 5.069 3.283 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.044 5.755 2.844 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.429 4.433 1.974 1.00 0.00 H new ATOM 0 HA CYS A 1 1.112 4.294 4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.521 2.668 3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.814 2.141 2.731 1.00 0.00 H new ATOM 13 N ARG A 2 3.019 3.894 2.219 1.00 0.00 N ATOM 14 CA ARG A 2 4.410 3.846 1.778 1.00 0.00 C ATOM 15 C ARG A 2 4.544 4.238 0.308 1.00 0.00 C ATOM 16 O ARG A 2 5.213 5.220 -0.017 1.00 0.00 O ATOM 17 CB ARG A 2 4.995 2.449 1.996 1.00 0.00 C ATOM 18 CG ARG A 2 6.423 2.304 1.495 1.00 0.00 C ATOM 19 CD ARG A 2 6.944 0.888 1.690 1.00 0.00 C ATOM 20 NE ARG A 2 8.296 0.725 1.160 1.00 0.00 N ATOM 21 CZ ARG A 2 8.963 -0.424 1.177 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.406 -1.511 1.694 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.188 -0.489 0.673 1.00 0.00 N ATOM 0 H ARG A 2 2.338 3.947 1.462 1.00 0.00 H new ATOM 0 HA ARG A 2 4.968 4.566 2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.966 2.214 3.060 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.365 1.717 1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.467 2.566 0.438 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.068 3.006 2.024 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.939 0.643 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.274 0.184 1.197 1.00 0.00 H new ATOM 0 HE ARG A 2 8.754 1.541 0.753 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.463 -1.466 2.080 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.921 -2.392 1.706 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.619 0.344 0.272 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.699 -1.372 0.687 1.00 0.00 H new ATOM 37 N ARG A 3 3.915 3.466 -0.579 1.00 0.00 N ATOM 38 CA ARG A 3 3.988 3.745 -2.013 1.00 0.00 C ATOM 39 C ARG A 3 3.103 2.794 -2.816 1.00 0.00 C ATOM 40 O ARG A 3 3.401 2.487 -3.971 1.00 0.00 O ATOM 41 CB ARG A 3 5.433 3.613 -2.491 1.00 0.00 C ATOM 42 CG ARG A 3 6.027 2.245 -2.200 1.00 0.00 C ATOM 43 CD ARG A 3 7.474 2.149 -2.652 1.00 0.00 C ATOM 44 NE ARG A 3 8.051 0.841 -2.351 1.00 0.00 N ATOM 45 CZ ARG A 3 9.304 0.503 -2.641 1.00 0.00 C ATOM 46 NH1 ARG A 3 10.110 1.376 -3.233 1.00 0.00 N ATOM 47 NH2 ARG A 3 9.754 -0.706 -2.337 1.00 0.00 N ATOM 0 H ARG A 3 3.354 2.650 -0.333 1.00 0.00 H new ATOM 0 HA ARG A 3 3.630 4.762 -2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.475 3.801 -3.564 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.042 4.378 -2.009 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.966 2.043 -1.131 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.438 1.479 -2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.533 2.334 -3.725 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.060 2.926 -2.162 1.00 0.00 H new ATOM 0 HE ARG A 3 7.459 0.148 -1.893 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.769 2.308 -3.466 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.071 1.114 -3.454 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.139 -1.379 -1.880 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.715 -0.963 -2.560 1.00 0.00 H new ATOM 61 N TRP A 4 2.018 2.332 -2.203 1.00 0.00 N ATOM 62 CA TRP A 4 1.096 1.415 -2.867 1.00 0.00 C ATOM 63 C TRP A 4 -0.124 1.122 -2.008 1.00 0.00 C ATOM 64 O TRP A 4 -1.259 1.250 -2.468 1.00 0.00 O ATOM 65 CB TRP A 4 1.785 0.099 -3.265 1.00 0.00 C ATOM 66 CG TRP A 4 2.757 -0.455 -2.259 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.173 0.116 -1.090 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.430 -1.716 -2.343 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.078 -0.698 -0.460 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.250 -1.832 -1.207 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.418 -2.753 -3.275 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.054 -2.947 -0.979 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.214 -3.861 -3.050 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.023 -3.949 -1.910 1.00 0.00 C ATOM 0 H TRP A 4 1.755 2.577 -1.248 1.00 0.00 H new ATOM 0 HA TRP A 4 0.765 1.917 -3.776 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.016 -0.651 -3.452 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.313 0.256 -4.206 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.837 1.072 -0.716 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.547 -0.492 0.422 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.798 -2.692 -4.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.678 -3.018 -0.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.212 -4.671 -3.764 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.635 -4.826 -1.763 1.00 0.00 H new ATOM 85 N GLN A 5 0.104 0.724 -0.765 1.00 0.00 N ATOM 86 CA GLN A 5 -0.989 0.415 0.135 1.00 0.00 C ATOM 87 C GLN A 5 -1.455 1.645 0.902 1.00 0.00 C ATOM 88 O GLN A 5 -1.683 1.580 2.107 1.00 0.00 O ATOM 89 CB GLN A 5 -0.598 -0.698 1.104 1.00 0.00 C ATOM 90 CG GLN A 5 -0.698 -2.093 0.505 1.00 0.00 C ATOM 91 CD GLN A 5 0.387 -2.408 -0.495 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.569 -2.417 -0.166 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.020 -2.682 -1.730 1.00 0.00 N ATOM 0 H GLN A 5 1.033 0.609 -0.361 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.822 0.070 -0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.424 -0.530 1.443 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.239 -0.643 1.984 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.661 -2.827 1.310 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.668 -2.201 0.020 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.015 -2.662 -1.955 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.662 -2.913 -2.452 1.00 0.00 H new ATOM 102 N TRP A 6 -1.626 2.757 0.199 1.00 0.00 N ATOM 103 CA TRP A 6 -2.106 3.979 0.831 1.00 0.00 C ATOM 104 C TRP A 6 -3.624 3.927 0.916 1.00 0.00 C ATOM 105 O TRP A 6 -4.227 4.368 1.894 1.00 0.00 O ATOM 106 CB TRP A 6 -1.641 5.230 0.074 1.00 0.00 C ATOM 107 CG TRP A 6 -0.950 4.948 -1.231 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.366 5.177 -1.521 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.535 4.409 -2.426 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.635 4.809 -2.816 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.514 4.337 -3.393 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.819 3.978 -2.775 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.737 3.853 -4.680 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.039 3.498 -4.052 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.003 3.439 -4.991 1.00 0.00 C ATOM 0 H TRP A 6 -1.441 2.838 -0.801 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.685 4.045 1.834 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.505 5.866 -0.117 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.964 5.796 0.714 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.089 5.588 -0.832 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.544 4.876 -3.274 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.626 4.020 -2.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.061 3.806 -5.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.027 3.163 -4.330 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.207 3.059 -5.981 1.00 0.00 H new ATOM 126 N ARG A 7 -4.219 3.340 -0.111 1.00 0.00 N ATOM 127 CA ARG A 7 -5.657 3.158 -0.180 1.00 0.00 C ATOM 128 C ARG A 7 -5.936 1.667 -0.270 1.00 0.00 C ATOM 129 O ARG A 7 -6.836 1.138 0.382 1.00 0.00 O ATOM 130 CB ARG A 7 -6.240 3.889 -1.392 1.00 0.00 C ATOM 131 CG ARG A 7 -5.853 5.360 -1.471 1.00 0.00 C ATOM 132 CD ARG A 7 -6.144 6.093 -0.170 1.00 0.00 C ATOM 133 NE ARG A 7 -7.491 5.823 0.327 1.00 0.00 N ATOM 134 CZ ARG A 7 -8.604 6.154 -0.323 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.537 6.782 -1.490 1.00 0.00 N ATOM 136 NH2 ARG A 7 -9.788 5.858 0.197 1.00 0.00 N ATOM 0 H ARG A 7 -3.716 2.977 -0.920 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.129 3.577 0.709 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.908 3.387 -2.301 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.327 3.810 -1.363 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.792 5.444 -1.706 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.399 5.836 -2.286 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.414 5.796 0.583 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.024 7.165 -0.325 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.584 5.352 1.227 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.629 7.013 -1.893 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.393 7.033 -1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.845 5.377 1.095 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.641 6.112 -0.301 1.00 0.00 H new ATOM 150 N MET A 8 -5.110 0.999 -1.069 1.00 0.00 N ATOM 151 CA MET A 8 -5.191 -0.442 -1.253 1.00 0.00 C ATOM 152 C MET A 8 -4.352 -1.141 -0.192 1.00 0.00 C ATOM 153 O MET A 8 -3.432 -1.884 -0.518 1.00 0.00 O ATOM 154 CB MET A 8 -4.677 -0.825 -2.642 1.00 0.00 C ATOM 155 CG MET A 8 -5.530 -0.299 -3.779 1.00 0.00 C ATOM 156 SD MET A 8 -7.175 -1.034 -3.803 1.00 0.00 S ATOM 157 CE MET A 8 -6.758 -2.767 -3.982 1.00 0.00 C ATOM 0 H MET A 8 -4.366 1.444 -1.607 1.00 0.00 H new ATOM 0 HA MET A 8 -6.232 -0.752 -1.160 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.661 -0.449 -2.759 1.00 0.00 H new ATOM 0 HB3 MET A 8 -4.625 -1.911 -2.713 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.620 0.784 -3.691 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.031 -0.501 -4.727 1.00 0.00 H new ATOM 0 HE1 MET A 8 -7.598 -3.299 -4.429 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.882 -2.866 -4.623 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.540 -3.192 -3.002 1.00 0.00 H new ATOM 167 N LYS A 9 -4.656 -0.866 1.075 1.00 0.00 N ATOM 168 CA LYS A 9 -3.916 -1.436 2.201 1.00 0.00 C ATOM 169 C LYS A 9 -4.151 -2.938 2.357 1.00 0.00 C ATOM 170 O LYS A 9 -4.515 -3.408 3.436 1.00 0.00 O ATOM 171 CB LYS A 9 -4.294 -0.711 3.493 1.00 0.00 C ATOM 172 CG LYS A 9 -3.956 0.769 3.478 1.00 0.00 C ATOM 173 CD LYS A 9 -4.673 1.526 4.585 1.00 0.00 C ATOM 174 CE LYS A 9 -4.218 1.071 5.962 1.00 0.00 C ATOM 175 NZ LYS A 9 -2.761 1.301 6.168 1.00 0.00 N ATOM 0 H LYS A 9 -5.418 -0.246 1.350 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.855 -1.297 1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.363 -0.830 3.667 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.780 -1.184 4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.879 0.897 3.590 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.229 1.194 2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.487 2.594 4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.749 1.378 4.490 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.782 1.606 6.726 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.440 0.011 6.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.537 1.222 7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.219 0.590 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.509 2.252 5.831 1.00 0.00 H new ATOM 189 N LYS A 10 -3.917 -3.690 1.288 1.00 0.00 N ATOM 190 CA LYS A 10 -4.077 -5.135 1.323 1.00 0.00 C ATOM 191 C LYS A 10 -2.810 -5.787 1.866 1.00 0.00 C ATOM 192 O LYS A 10 -2.867 -6.660 2.731 1.00 0.00 O ATOM 193 CB LYS A 10 -4.397 -5.674 -0.073 1.00 0.00 C ATOM 194 CG LYS A 10 -3.340 -5.335 -1.109 1.00 0.00 C ATOM 195 CD LYS A 10 -3.659 -5.950 -2.459 1.00 0.00 C ATOM 196 CE LYS A 10 -2.554 -5.670 -3.461 1.00 0.00 C ATOM 197 NZ LYS A 10 -2.817 -6.312 -4.778 1.00 0.00 N ATOM 0 H LYS A 10 -3.616 -3.321 0.386 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.910 -5.378 1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.508 -6.757 -0.019 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.356 -5.271 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.265 -4.252 -1.211 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.368 -5.691 -0.767 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.791 -7.026 -2.350 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.602 -5.549 -2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.453 -4.593 -3.597 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.605 -6.032 -3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.038 -6.095 -5.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.888 -7.342 -4.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.709 -5.948 -5.170 1.00 0.00 H new ATOM 211 N LEU A 11 -1.666 -5.342 1.351 1.00 0.00 N ATOM 212 CA LEU A 11 -0.373 -5.860 1.776 1.00 0.00 C ATOM 213 C LEU A 11 0.133 -5.105 2.999 1.00 0.00 C ATOM 214 O LEU A 11 0.999 -5.586 3.731 1.00 0.00 O ATOM 215 CB LEU A 11 0.646 -5.757 0.638 1.00 0.00 C ATOM 216 CG LEU A 11 2.023 -6.352 0.943 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.914 -7.845 1.215 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.984 -6.089 -0.205 1.00 0.00 C ATOM 0 H LEU A 11 -1.611 -4.619 0.634 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.498 -6.910 2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.238 -6.257 -0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.771 -4.706 0.377 1.00 0.00 H new ATOM 0 HG LEU A 11 2.414 -5.868 1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.903 -8.249 1.430 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.260 -8.012 2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.500 -8.345 0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.958 -6.519 0.030 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.596 -6.545 -1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.088 -5.014 -0.353 1.00 0.00 H new ATOM 230 N GLY A 12 -0.411 -3.913 3.198 1.00 0.00 N ATOM 231 CA GLY A 12 -0.009 -3.081 4.317 1.00 0.00 C ATOM 232 C GLY A 12 1.294 -2.358 4.043 1.00 0.00 C ATOM 233 O GLY A 12 2.105 -2.148 4.945 1.00 0.00 O ATOM 0 H GLY A 12 -1.129 -3.504 2.600 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.792 -2.352 4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.099 -3.699 5.209 1.00 0.00 H new ATOM 237 N CYS A 13 1.476 -1.979 2.781 1.00 0.00 N ATOM 238 CA CYS A 13 2.664 -1.270 2.322 1.00 0.00 C ATOM 239 C CYS A 13 3.928 -1.850 2.942 1.00 0.00 C ATOM 240 O CYS A 13 5.010 -1.675 2.341 1.00 0.00 O ATOM 241 CB CYS A 13 2.551 0.224 2.622 1.00 0.00 C ATOM 242 SG CYS A 13 2.860 0.681 4.357 1.00 0.00 S ATOM 0 H CYS A 13 0.796 -2.158 2.042 1.00 0.00 H new ATOM 0 HA CYS A 13 2.733 -1.400 1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.256 0.762 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.552 0.561 2.345 1.00 0.00 H new