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 -178:sc= -2.56! USER MOD Set 1.2: A 10 CYS SG : rot -70:sc= 0.956 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -3.65! C(o=-5!,f=-5.9!) USER MOD Set 1.4: A 20 CYS SG : rot -84:sc= 0.267 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.113 K(o=-0.11,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.869 -2.680 -1.115 1.00 0.27 N ATOM 86 CA CYS A 7 1.610 -3.238 -0.692 1.00 0.20 C ATOM 87 C CYS A 7 1.298 -4.513 -1.463 1.00 0.16 C ATOM 88 O CYS A 7 0.751 -4.472 -2.563 1.00 0.18 O ATOM 89 CB CYS A 7 0.521 -2.201 -0.916 1.00 0.19 C ATOM 90 SG CYS A 7 -0.748 -2.184 0.355 1.00 0.25 S ATOM 0 HA CYS A 7 1.663 -3.497 0.366 1.00 0.20 H new ATOM 0 HB2 CYS A 7 0.980 -1.214 -0.969 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.051 -2.387 -1.882 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.650 -1.296 0.056 1.00 0.25 H new ATOM 95 N PHE A 8 1.613 -5.647 -0.857 1.00 0.17 N ATOM 96 CA PHE A 8 1.380 -6.945 -1.478 1.00 0.19 C ATOM 97 C PHE A 8 -0.080 -7.368 -1.349 1.00 0.20 C ATOM 98 O PHE A 8 -0.472 -8.434 -1.819 1.00 0.32 O ATOM 99 CB PHE A 8 2.300 -7.995 -0.850 1.00 0.23 C ATOM 100 CG PHE A 8 2.314 -7.973 0.656 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.262 -8.509 1.385 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.380 -7.412 1.344 1.00 0.36 C ATOM 103 CE1 PHE A 8 1.275 -8.486 2.766 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.396 -7.386 2.725 1.00 0.45 C ATOM 105 CZ PHE A 8 2.343 -7.924 3.436 1.00 0.47 C ATOM 0 H PHE A 8 2.034 -5.696 0.071 1.00 0.17 H new ATOM 0 HA PHE A 8 1.606 -6.861 -2.541 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.989 -8.984 -1.186 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.315 -7.839 -1.215 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.423 -8.949 0.866 1.00 0.33 H new ATOM 0 HD2 PHE A 8 4.208 -6.990 0.793 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.450 -8.907 3.321 1.00 0.42 H new ATOM 0 HE2 PHE A 8 4.232 -6.945 3.248 1.00 0.45 H new ATOM 0 HZ PHE A 8 2.354 -7.905 4.516 1.00 0.47 H new ATOM 115 N ARG A 9 -0.881 -6.529 -0.710 1.00 0.18 N ATOM 116 CA ARG A 9 -2.293 -6.825 -0.523 1.00 0.23 C ATOM 117 C ARG A 9 -3.111 -6.371 -1.724 1.00 0.32 C ATOM 118 O ARG A 9 -3.989 -7.094 -2.190 1.00 0.83 O ATOM 119 CB ARG A 9 -2.817 -6.171 0.755 1.00 0.33 C ATOM 120 CG ARG A 9 -2.354 -6.869 2.026 1.00 0.58 C ATOM 121 CD ARG A 9 -3.013 -8.229 2.187 1.00 1.27 C ATOM 122 NE ARG A 9 -4.465 -8.119 2.337 1.00 1.70 N ATOM 123 CZ ARG A 9 -5.326 -9.052 1.933 1.00 2.64 C ATOM 124 NH1 ARG A 9 -4.886 -10.153 1.329 1.00 3.38 N ATOM 125 NH2 ARG A 9 -6.630 -8.881 2.128 1.00 3.24 N ATOM 0 H ARG A 9 -0.578 -5.640 -0.313 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.398 -7.906 -0.429 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.492 -5.131 0.782 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.907 -6.164 0.730 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.271 -6.989 2.002 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.587 -6.246 2.890 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -2.784 -8.848 1.320 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.595 -8.734 3.058 1.00 1.27 H new ATOM 0 HE ARG A 9 -4.840 -7.278 2.777 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -3.887 -10.285 1.174 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -5.548 -10.865 1.021 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -6.971 -8.036 2.587 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -7.290 -9.595 1.819 1.00 3.24 H new ATOM 139 N CYS A 10 -2.818 -5.180 -2.229 1.00 0.20 N ATOM 140 CA CYS A 10 -3.533 -4.660 -3.386 1.00 0.17 C ATOM 141 C CYS A 10 -2.664 -4.745 -4.637 1.00 0.16 C ATOM 142 O CYS A 10 -3.169 -4.760 -5.759 1.00 0.23 O ATOM 143 CB CYS A 10 -3.978 -3.216 -3.136 1.00 0.21 C ATOM 144 SG CYS A 10 -2.622 -2.065 -2.806 1.00 0.16 S ATOM 0 H CYS A 10 -2.097 -4.561 -1.859 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.421 -5.271 -3.545 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.534 -2.864 -4.005 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.665 -3.201 -2.290 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.110 -2.321 -1.639 1.00 0.16 H new ATOM 149 N GLY A 11 -1.355 -4.820 -4.433 1.00 0.14 N ATOM 150 CA GLY A 11 -0.431 -4.865 -5.546 1.00 0.19 C ATOM 151 C GLY A 11 0.222 -3.522 -5.809 1.00 0.19 C ATOM 152 O GLY A 11 1.160 -3.426 -6.599 1.00 0.25 O ATOM 0 H GLY A 11 -0.917 -4.850 -3.512 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.341 -5.608 -5.344 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.960 -5.190 -6.442 1.00 0.19 H new ATOM 156 N GLY A 12 -0.263 -2.488 -5.134 1.00 0.16 N ATOM 157 CA GLY A 12 0.260 -1.155 -5.344 1.00 0.17 C ATOM 158 C GLY A 12 1.498 -0.885 -4.517 1.00 0.16 C ATOM 159 O GLY A 12 1.957 -1.752 -3.767 1.00 0.38 O ATOM 0 H GLY A 12 -1.011 -2.551 -4.443 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.495 -1.022 -6.400 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.508 -0.423 -5.094 1.00 0.17 H new ATOM 163 N MET A 13 2.038 0.314 -4.650 1.00 0.18 N ATOM 164 CA MET A 13 3.199 0.722 -3.880 1.00 0.20 C ATOM 165 C MET A 13 2.992 2.131 -3.347 1.00 0.22 C ATOM 166 O MET A 13 2.307 2.943 -3.969 1.00 0.42 O ATOM 167 CB MET A 13 4.476 0.651 -4.729 1.00 0.32 C ATOM 168 CG MET A 13 4.618 1.763 -5.761 1.00 1.26 C ATOM 169 SD MET A 13 6.192 1.695 -6.639 1.00 1.77 S ATOM 170 CE MET A 13 6.049 3.134 -7.693 1.00 2.87 C ATOM 0 H MET A 13 1.687 1.027 -5.290 1.00 0.18 H new ATOM 0 HA MET A 13 3.318 0.036 -3.041 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.340 0.678 -4.064 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.500 -0.309 -5.244 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.802 1.693 -6.480 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.524 2.729 -5.265 1.00 1.26 H new ATOM 0 HE1 MET A 13 6.948 3.230 -8.301 1.00 2.87 H new ATOM 0 HE2 MET A 13 5.181 3.024 -8.343 1.00 2.87 H new ATOM 0 HE3 MET A 13 5.930 4.026 -7.077 1.00 2.87 H new ATOM 180 N GLY A 14 3.564 2.411 -2.193 1.00 0.17 N ATOM 181 CA GLY A 14 3.407 3.717 -1.592 1.00 0.21 C ATOM 182 C GLY A 14 2.751 3.640 -0.235 1.00 0.19 C ATOM 183 O GLY A 14 2.996 4.480 0.630 1.00 0.34 O ATOM 0 H GLY A 14 4.136 1.758 -1.658 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.384 4.192 -1.496 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.809 4.349 -2.249 1.00 0.21 H new ATOM 187 N HIS A 15 1.916 2.627 -0.037 1.00 0.14 N ATOM 188 CA HIS A 15 1.241 2.454 1.239 1.00 0.16 C ATOM 189 C HIS A 15 1.447 1.048 1.778 1.00 0.20 C ATOM 190 O HIS A 15 1.907 0.157 1.062 1.00 0.22 O ATOM 191 CB HIS A 15 -0.255 2.799 1.146 1.00 0.15 C ATOM 192 CG HIS A 15 -1.121 1.882 0.321 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.002 1.695 -1.039 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.220 1.186 0.699 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.023 0.908 -1.434 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.795 0.574 -0.415 1.00 0.14 N ATOM 0 H HIS A 15 1.693 1.920 -0.738 1.00 0.14 H new ATOM 0 HA HIS A 15 1.690 3.155 1.942 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.659 2.826 2.158 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.345 3.806 0.739 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.273 2.082 -1.639 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.594 1.116 1.710 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.189 0.591 -2.453 1.00 0.14 H new ATOM 204 N TRP A 16 1.115 0.875 3.047 1.00 0.27 N ATOM 205 CA TRP A 16 1.344 -0.381 3.741 1.00 0.36 C ATOM 206 C TRP A 16 0.221 -1.374 3.486 1.00 0.25 C ATOM 207 O TRP A 16 -0.924 -0.983 3.243 1.00 0.21 O ATOM 208 CB TRP A 16 1.513 -0.144 5.243 1.00 0.54 C ATOM 209 CG TRP A 16 2.865 0.403 5.604 1.00 1.00 C ATOM 210 CD1 TRP A 16 3.196 1.709 5.845 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.078 -0.351 5.758 1.00 1.43 C ATOM 212 NE1 TRP A 16 4.533 1.811 6.134 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.096 0.562 6.090 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.403 -1.711 5.648 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.413 0.161 6.312 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.709 -2.103 5.870 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.699 -1.171 6.198 1.00 2.56 C ATOM 0 H TRP A 16 0.681 1.597 3.622 1.00 0.27 H new ATOM 0 HA TRP A 16 2.265 -0.810 3.347 1.00 0.36 H new ATOM 0 HB2 TRP A 16 0.744 0.549 5.584 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.354 -1.083 5.773 1.00 0.54 H new ATOM 0 HD1 TRP A 16 2.505 2.538 5.812 1.00 1.48 H new ATOM 0 HE1 TRP A 16 5.028 2.677 6.347 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.646 -2.438 5.394 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.180 0.878 6.565 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 5.970 -3.148 5.789 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.711 -1.511 6.365 1.00 2.56 H new ATOM 228 N ALA A 17 0.572 -2.653 3.561 1.00 0.32 N ATOM 229 CA ALA A 17 -0.314 -3.756 3.201 1.00 0.43 C ATOM 230 C ALA A 17 -1.732 -3.608 3.756 1.00 0.43 C ATOM 231 O ALA A 17 -2.706 -3.674 3.006 1.00 0.59 O ATOM 232 CB ALA A 17 0.298 -5.063 3.673 1.00 0.56 C ATOM 0 H ALA A 17 1.492 -2.958 3.878 1.00 0.32 H new ATOM 0 HA ALA A 17 -0.412 -3.746 2.115 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -0.360 -5.890 3.406 1.00 0.56 H new ATOM 0 HB2 ALA A 17 1.268 -5.203 3.197 1.00 0.56 H new ATOM 0 HB3 ALA A 17 0.426 -5.035 4.755 1.00 0.56 H new ATOM 238 N SER A 18 -1.852 -3.400 5.058 1.00 0.41 N ATOM 239 CA SER A 18 -3.161 -3.385 5.702 1.00 0.54 C ATOM 240 C SER A 18 -3.780 -1.985 5.709 1.00 0.47 C ATOM 241 O SER A 18 -4.717 -1.724 6.460 1.00 0.59 O ATOM 242 CB SER A 18 -3.036 -3.906 7.136 1.00 0.72 C ATOM 243 OG SER A 18 -2.287 -5.112 7.177 1.00 1.47 O ATOM 0 H SER A 18 -1.066 -3.240 5.688 1.00 0.41 H new ATOM 0 HA SER A 18 -3.822 -4.034 5.127 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.554 -3.153 7.759 1.00 0.72 H new ATOM 0 HB3 SER A 18 -4.029 -4.076 7.552 1.00 0.72 H new ATOM 0 HG SER A 18 -2.220 -5.424 8.104 1.00 1.47 H new ATOM 249 N GLN A 19 -3.274 -1.088 4.866 1.00 0.35 N ATOM 250 CA GLN A 19 -3.742 0.295 4.870 1.00 0.32 C ATOM 251 C GLN A 19 -4.277 0.721 3.510 1.00 0.25 C ATOM 252 O GLN A 19 -4.265 1.911 3.181 1.00 0.29 O ATOM 253 CB GLN A 19 -2.616 1.235 5.296 1.00 0.38 C ATOM 254 CG GLN A 19 -2.076 0.935 6.682 1.00 0.53 C ATOM 255 CD GLN A 19 -3.143 1.038 7.754 1.00 1.46 C ATOM 256 OE1 GLN A 19 -4.079 1.830 7.648 1.00 2.15 O ATOM 257 NE2 GLN A 19 -3.016 0.226 8.788 1.00 2.28 N ATOM 0 H GLN A 19 -2.548 -1.291 4.179 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.561 0.355 5.586 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.802 1.167 4.574 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.980 2.262 5.270 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -1.649 -0.068 6.693 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.267 1.628 6.911 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -2.225 -0.416 8.838 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -3.709 0.241 9.536 1.00 2.28 H new ATOM 266 N CYS A 20 -4.741 -0.246 2.728 1.00 0.28 N ATOM 267 CA CYS A 20 -5.337 0.041 1.431 1.00 0.34 C ATOM 268 C CYS A 20 -6.539 0.976 1.598 1.00 0.49 C ATOM 269 O CYS A 20 -7.485 0.649 2.318 1.00 0.56 O ATOM 270 CB CYS A 20 -5.776 -1.263 0.765 1.00 0.49 C ATOM 271 SG CYS A 20 -4.438 -2.446 0.481 1.00 0.34 S ATOM 0 H CYS A 20 -4.716 -1.236 2.971 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.596 0.533 0.800 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.536 -1.736 1.387 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.246 -1.028 -0.190 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.825 -2.151 -0.627 1.00 0.34 H new