USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 87 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 7 CYS SG : rot -174:sc= -3.17! USER MOD Set 1.2: A 10 CYS SG : rot -74:sc= 0.77 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -4.67! C(o=-6.8!,f=-7.6!) USER MOD Set 1.4: A 20 CYS SG : rot -80:sc= 0.276 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00914 USER MOD Single : A 19 GLN : amide:sc= -1.01 K(o=-1,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.910 -2.776 -1.500 1.00 0.27 N ATOM 86 CA CYS A 7 1.728 -3.228 -0.807 1.00 0.20 C ATOM 87 C CYS A 7 1.253 -4.554 -1.392 1.00 0.16 C ATOM 88 O CYS A 7 0.546 -4.585 -2.399 1.00 0.18 O ATOM 89 CB CYS A 7 0.653 -2.167 -0.949 1.00 0.19 C ATOM 90 SG CYS A 7 -0.555 -2.157 0.377 1.00 0.25 S ATOM 0 HA CYS A 7 1.949 -3.386 0.249 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.130 -1.188 -0.998 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.134 -2.317 -1.896 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.499 -1.307 0.098 1.00 0.25 H new ATOM 95 N PHE A 8 1.615 -5.641 -0.732 1.00 0.17 N ATOM 96 CA PHE A 8 1.393 -6.985 -1.259 1.00 0.19 C ATOM 97 C PHE A 8 -0.076 -7.414 -1.198 1.00 0.20 C ATOM 98 O PHE A 8 -0.428 -8.497 -1.664 1.00 0.32 O ATOM 99 CB PHE A 8 2.268 -7.990 -0.503 1.00 0.23 C ATOM 100 CG PHE A 8 2.099 -7.963 0.992 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.061 -8.655 1.601 1.00 0.33 C ATOM 102 CD2 PHE A 8 2.969 -7.237 1.789 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.901 -8.625 2.971 1.00 0.42 C ATOM 104 CE2 PHE A 8 2.812 -7.202 3.159 1.00 0.45 C ATOM 105 CZ PHE A 8 1.796 -7.932 3.755 1.00 0.47 C ATOM 0 H PHE A 8 2.070 -5.622 0.181 1.00 0.17 H new ATOM 0 HA PHE A 8 1.671 -6.966 -2.313 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.041 -8.993 -0.864 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.313 -7.794 -0.742 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.371 -9.223 0.995 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.781 -6.691 1.332 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.073 -9.146 3.429 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.479 -6.607 3.765 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.706 -7.957 4.831 1.00 0.47 H new ATOM 115 N ARG A 9 -0.931 -6.575 -0.634 1.00 0.18 N ATOM 116 CA ARG A 9 -2.343 -6.919 -0.513 1.00 0.23 C ATOM 117 C ARG A 9 -3.176 -6.328 -1.644 1.00 0.32 C ATOM 118 O ARG A 9 -4.252 -6.835 -1.951 1.00 0.83 O ATOM 119 CB ARG A 9 -2.903 -6.479 0.837 1.00 0.33 C ATOM 120 CG ARG A 9 -2.548 -7.421 1.978 1.00 0.58 C ATOM 121 CD ARG A 9 -3.165 -8.798 1.777 1.00 1.27 C ATOM 122 NE ARG A 9 -2.803 -9.730 2.845 1.00 1.70 N ATOM 123 CZ ARG A 9 -3.118 -11.025 2.833 1.00 2.64 C ATOM 124 NH1 ARG A 9 -3.831 -11.524 1.830 1.00 3.38 N ATOM 125 NH2 ARG A 9 -2.727 -11.818 3.823 1.00 3.24 N ATOM 0 H ARG A 9 -0.679 -5.662 -0.256 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.408 -8.005 -0.584 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.528 -5.482 1.069 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.988 -6.402 0.764 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.464 -7.514 2.051 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.896 -6.999 2.921 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -4.250 -8.704 1.732 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.840 -9.203 0.819 1.00 1.27 H new ATOM 0 HE ARG A 9 -2.281 -9.369 3.643 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.137 -10.916 1.070 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -4.073 -12.515 1.820 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -2.183 -11.437 4.597 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -2.970 -12.808 3.810 1.00 3.24 H new ATOM 139 N CYS A 10 -2.697 -5.256 -2.257 1.00 0.20 N ATOM 140 CA CYS A 10 -3.418 -4.663 -3.376 1.00 0.17 C ATOM 141 C CYS A 10 -2.570 -4.680 -4.643 1.00 0.16 C ATOM 142 O CYS A 10 -3.090 -4.544 -5.751 1.00 0.23 O ATOM 143 CB CYS A 10 -3.863 -3.235 -3.042 1.00 0.21 C ATOM 144 SG CYS A 10 -2.510 -2.078 -2.725 1.00 0.16 S ATOM 0 H CYS A 10 -1.828 -4.785 -2.006 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.309 -5.265 -3.557 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.464 -2.853 -3.868 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.510 -3.266 -2.165 1.00 0.21 H new ATOM 0 HG CYS A 10 -1.992 -2.325 -1.559 1.00 0.16 H new ATOM 149 N GLY A 11 -1.266 -4.859 -4.476 1.00 0.14 N ATOM 150 CA GLY A 11 -0.366 -4.854 -5.612 1.00 0.19 C ATOM 151 C GLY A 11 0.214 -3.480 -5.869 1.00 0.19 C ATOM 152 O GLY A 11 1.113 -3.317 -6.692 1.00 0.25 O ATOM 0 H GLY A 11 -0.815 -5.008 -3.573 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.444 -5.562 -5.436 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.900 -5.194 -6.499 1.00 0.19 H new ATOM 156 N GLY A 12 -0.294 -2.486 -5.149 1.00 0.16 N ATOM 157 CA GLY A 12 0.162 -1.125 -5.334 1.00 0.17 C ATOM 158 C GLY A 12 1.450 -0.845 -4.590 1.00 0.16 C ATOM 159 O GLY A 12 2.059 -1.753 -4.015 1.00 0.38 O ATOM 0 H GLY A 12 -1.016 -2.602 -4.438 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.310 -0.935 -6.397 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.610 -0.436 -4.992 1.00 0.17 H new ATOM 163 N MET A 13 1.862 0.410 -4.593 1.00 0.18 N ATOM 164 CA MET A 13 3.075 0.822 -3.908 1.00 0.20 C ATOM 165 C MET A 13 2.872 2.199 -3.293 1.00 0.22 C ATOM 166 O MET A 13 2.098 3.004 -3.808 1.00 0.42 O ATOM 167 CB MET A 13 4.261 0.842 -4.879 1.00 0.32 C ATOM 168 CG MET A 13 4.191 1.944 -5.928 1.00 1.26 C ATOM 169 SD MET A 13 5.610 1.935 -7.038 1.00 1.77 S ATOM 170 CE MET A 13 5.223 3.341 -8.078 1.00 2.87 C ATOM 0 H MET A 13 1.370 1.168 -5.066 1.00 0.18 H new ATOM 0 HA MET A 13 3.295 0.106 -3.117 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.182 0.958 -4.308 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.319 -0.122 -5.384 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.277 1.828 -6.511 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.130 2.912 -5.430 1.00 1.26 H new ATOM 0 HE1 MET A 13 6.009 3.471 -8.822 1.00 2.87 H new ATOM 0 HE2 MET A 13 4.272 3.170 -8.582 1.00 2.87 H new ATOM 0 HE3 MET A 13 5.152 4.239 -7.464 1.00 2.87 H new ATOM 180 N GLY A 14 3.543 2.457 -2.185 1.00 0.17 N ATOM 181 CA GLY A 14 3.424 3.747 -1.540 1.00 0.21 C ATOM 182 C GLY A 14 2.773 3.648 -0.180 1.00 0.19 C ATOM 183 O GLY A 14 2.967 4.518 0.672 1.00 0.34 O ATOM 0 H GLY A 14 4.168 1.798 -1.720 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.414 4.192 -1.436 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.840 4.415 -2.173 1.00 0.21 H new ATOM 187 N HIS A 15 2.008 2.587 0.027 1.00 0.14 N ATOM 188 CA HIS A 15 1.335 2.371 1.298 1.00 0.16 C ATOM 189 C HIS A 15 1.485 0.925 1.736 1.00 0.20 C ATOM 190 O HIS A 15 1.866 0.065 0.942 1.00 0.22 O ATOM 191 CB HIS A 15 -0.150 2.769 1.225 1.00 0.15 C ATOM 192 CG HIS A 15 -1.043 1.871 0.408 1.00 0.13 C ATOM 193 ND1 HIS A 15 -0.946 1.694 -0.954 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.125 1.153 0.798 1.00 0.13 C ATOM 195 CE1 HIS A 15 -1.957 0.892 -1.337 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.704 0.536 -0.310 1.00 0.14 N ATOM 0 H HIS A 15 1.838 1.862 -0.670 1.00 0.14 H new ATOM 0 HA HIS A 15 1.809 3.012 2.042 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.543 2.810 2.241 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.214 3.778 0.817 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.235 2.098 -1.564 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.484 1.071 1.813 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.134 0.580 -2.356 1.00 0.14 H new ATOM 204 N TRP A 16 1.204 0.671 3.005 1.00 0.27 N ATOM 205 CA TRP A 16 1.330 -0.665 3.562 1.00 0.36 C ATOM 206 C TRP A 16 0.014 -1.419 3.498 1.00 0.25 C ATOM 207 O TRP A 16 -1.064 -0.828 3.415 1.00 0.21 O ATOM 208 CB TRP A 16 1.838 -0.608 5.000 1.00 0.54 C ATOM 209 CG TRP A 16 3.332 -0.607 5.082 1.00 1.00 C ATOM 210 CD1 TRP A 16 4.147 0.464 5.306 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.196 -1.742 4.918 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.462 0.064 5.306 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.518 -1.285 5.067 1.00 1.88 C ATOM 214 CE3 TRP A 16 3.978 -3.101 4.665 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.615 -2.139 4.971 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.068 -3.944 4.569 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.372 -3.461 4.722 1.00 2.56 C ATOM 0 H TRP A 16 0.886 1.376 3.670 1.00 0.27 H new ATOM 0 HA TRP A 16 2.058 -1.205 2.956 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.451 0.289 5.483 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.448 -1.462 5.554 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.808 1.478 5.461 1.00 1.48 H new ATOM 0 HE1 TRP A 16 6.266 0.672 5.459 1.00 1.93 H new ATOM 0 HE3 TRP A 16 2.975 -3.484 4.547 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.623 -1.769 5.089 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 4.911 -4.994 4.372 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.203 -4.146 4.642 1.00 2.56 H new ATOM 228 N ALA A 17 0.138 -2.742 3.535 1.00 0.32 N ATOM 229 CA ALA A 17 -0.951 -3.666 3.246 1.00 0.43 C ATOM 230 C ALA A 17 -2.211 -3.419 4.071 1.00 0.43 C ATOM 231 O ALA A 17 -3.315 -3.675 3.594 1.00 0.59 O ATOM 232 CB ALA A 17 -0.466 -5.089 3.443 1.00 0.56 C ATOM 0 H ALA A 17 1.014 -3.209 3.771 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.239 -3.496 2.209 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -1.278 -5.783 3.228 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.368 -5.286 2.769 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.138 -5.222 4.474 1.00 0.56 H new ATOM 238 N SER A 18 -2.054 -2.928 5.293 1.00 0.41 N ATOM 239 CA SER A 18 -3.193 -2.718 6.177 1.00 0.54 C ATOM 240 C SER A 18 -3.781 -1.315 6.022 1.00 0.47 C ATOM 241 O SER A 18 -4.630 -0.901 6.810 1.00 0.59 O ATOM 242 CB SER A 18 -2.762 -2.956 7.625 1.00 0.72 C ATOM 243 OG SER A 18 -1.563 -2.256 7.920 1.00 1.47 O ATOM 0 H SER A 18 -1.153 -2.668 5.694 1.00 0.41 H new ATOM 0 HA SER A 18 -3.973 -3.428 5.903 1.00 0.54 H new ATOM 0 HB2 SER A 18 -3.553 -2.632 8.302 1.00 0.72 H new ATOM 0 HB3 SER A 18 -2.616 -4.023 7.794 1.00 0.72 H new ATOM 0 HG SER A 18 -1.308 -2.422 8.852 1.00 1.47 H new ATOM 249 N GLN A 19 -3.335 -0.582 5.006 1.00 0.35 N ATOM 250 CA GLN A 19 -3.796 0.786 4.799 1.00 0.32 C ATOM 251 C GLN A 19 -4.334 0.993 3.386 1.00 0.25 C ATOM 252 O GLN A 19 -4.401 2.125 2.906 1.00 0.29 O ATOM 253 CB GLN A 19 -2.658 1.779 5.068 1.00 0.38 C ATOM 254 CG GLN A 19 -2.129 1.735 6.494 1.00 0.53 C ATOM 255 CD GLN A 19 -3.158 2.169 7.526 1.00 1.46 C ATOM 256 OE1 GLN A 19 -3.155 1.686 8.658 1.00 2.15 O ATOM 257 NE2 GLN A 19 -4.027 3.099 7.156 1.00 2.28 N ATOM 0 H GLN A 19 -2.659 -0.911 4.317 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.610 0.965 5.501 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.838 1.573 4.380 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -3.010 2.788 4.852 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -1.800 0.721 6.722 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.253 2.379 6.570 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -3.998 3.476 6.209 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -4.724 3.438 7.819 1.00 2.28 H new ATOM 266 N CYS A 20 -4.719 -0.098 2.724 1.00 0.28 N ATOM 267 CA CYS A 20 -5.256 -0.024 1.365 1.00 0.34 C ATOM 268 C CYS A 20 -6.507 0.846 1.304 1.00 0.49 C ATOM 269 O CYS A 20 -7.454 0.630 2.065 1.00 0.56 O ATOM 270 CB CYS A 20 -5.619 -1.420 0.853 1.00 0.49 C ATOM 271 SG CYS A 20 -4.219 -2.534 0.613 1.00 0.34 S ATOM 0 H CYS A 20 -4.669 -1.042 3.106 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.479 0.417 0.741 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.313 -1.879 1.557 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.148 -1.317 -0.094 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.636 -2.261 -0.516 1.00 0.34 H new