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 180:sc= 0.953 USER MOD Set 1.2: A 10 CYS SG : rot -67:sc= 0.405 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -2.88 K(o=-1.5,f=-2.8!) USER MOD Set 1.4: A 20 CYS SG : rot 94:sc= 0.0526 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= -0.923 K(o=-0.92,f=0) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.757 -2.728 -1.035 1.00 0.27 N ATOM 86 CA CYS A 7 1.528 -3.263 -0.495 1.00 0.20 C ATOM 87 C CYS A 7 1.197 -4.588 -1.163 1.00 0.16 C ATOM 88 O CYS A 7 0.616 -4.624 -2.248 1.00 0.18 O ATOM 89 CB CYS A 7 0.394 -2.274 -0.721 1.00 0.19 C ATOM 90 SG CYS A 7 -1.036 -2.523 0.343 1.00 0.25 S ATOM 0 HA CYS A 7 1.653 -3.428 0.575 1.00 0.20 H new ATOM 0 HB2 CYS A 7 0.774 -1.264 -0.568 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.073 -2.340 -1.761 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.937 -1.625 0.076 1.00 0.25 H new ATOM 95 N PHE A 8 1.543 -5.677 -0.497 1.00 0.17 N ATOM 96 CA PHE A 8 1.324 -7.011 -1.035 1.00 0.19 C ATOM 97 C PHE A 8 -0.155 -7.407 -1.026 1.00 0.20 C ATOM 98 O PHE A 8 -0.504 -8.527 -1.385 1.00 0.32 O ATOM 99 CB PHE A 8 2.155 -8.031 -0.254 1.00 0.23 C ATOM 100 CG PHE A 8 2.150 -7.813 1.236 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.024 -8.116 1.989 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.264 -7.302 1.885 1.00 0.36 C ATOM 103 CE1 PHE A 8 1.009 -7.915 3.354 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.252 -7.097 3.251 1.00 0.45 C ATOM 105 CZ PHE A 8 2.156 -7.412 3.988 1.00 0.47 C ATOM 0 H PHE A 8 1.980 -5.663 0.424 1.00 0.17 H new ATOM 0 HA PHE A 8 1.644 -7.001 -2.077 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.777 -9.031 -0.466 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.184 -7.997 -0.612 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.148 -8.515 1.500 1.00 0.33 H new ATOM 0 HD2 PHE A 8 4.150 -7.062 1.316 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.124 -8.142 3.929 1.00 0.42 H new ATOM 0 HE2 PHE A 8 4.123 -6.682 3.737 1.00 0.45 H new ATOM 0 HZ PHE A 8 2.167 -7.276 5.059 1.00 0.47 H new ATOM 115 N ARG A 9 -1.027 -6.490 -0.618 1.00 0.18 N ATOM 116 CA ARG A 9 -2.460 -6.762 -0.630 1.00 0.23 C ATOM 117 C ARG A 9 -3.096 -6.339 -1.951 1.00 0.32 C ATOM 118 O ARG A 9 -3.920 -7.061 -2.509 1.00 0.83 O ATOM 119 CB ARG A 9 -3.172 -6.058 0.527 1.00 0.33 C ATOM 120 CG ARG A 9 -2.957 -6.719 1.877 1.00 0.58 C ATOM 121 CD ARG A 9 -3.815 -6.073 2.955 1.00 1.27 C ATOM 122 NE ARG A 9 -5.246 -6.221 2.686 1.00 1.70 N ATOM 123 CZ ARG A 9 -6.198 -5.474 3.250 1.00 2.64 C ATOM 124 NH1 ARG A 9 -5.881 -4.504 4.103 1.00 3.38 N ATOM 125 NH2 ARG A 9 -7.470 -5.700 2.960 1.00 3.24 N ATOM 0 H ARG A 9 -0.771 -5.563 -0.279 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.577 -7.839 -0.512 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.825 -5.026 0.580 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -4.241 -6.025 0.316 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -3.197 -7.780 1.806 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -1.906 -6.648 2.155 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -3.580 -6.521 3.921 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -3.568 -5.014 3.027 1.00 1.27 H new ATOM 0 HE ARG A 9 -5.535 -6.942 2.025 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.903 -4.325 4.332 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -6.616 -3.939 4.529 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.720 -6.443 2.307 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -8.200 -5.131 3.389 1.00 3.24 H new ATOM 139 N CYS A 10 -2.713 -5.171 -2.453 1.00 0.20 N ATOM 140 CA CYS A 10 -3.320 -4.643 -3.671 1.00 0.17 C ATOM 141 C CYS A 10 -2.311 -4.591 -4.812 1.00 0.16 C ATOM 142 O CYS A 10 -2.677 -4.384 -5.969 1.00 0.23 O ATOM 143 CB CYS A 10 -3.891 -3.246 -3.422 1.00 0.21 C ATOM 144 SG CYS A 10 -2.655 -2.012 -2.954 1.00 0.16 S ATOM 0 H CYS A 10 -1.993 -4.576 -2.042 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.129 -5.315 -3.956 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.402 -2.908 -4.324 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.642 -3.308 -2.635 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.169 -2.306 -1.785 1.00 0.16 H new ATOM 149 N GLY A 11 -1.041 -4.765 -4.478 1.00 0.14 N ATOM 150 CA GLY A 11 0.006 -4.671 -5.472 1.00 0.19 C ATOM 151 C GLY A 11 0.449 -3.240 -5.700 1.00 0.19 C ATOM 152 O GLY A 11 1.415 -2.989 -6.423 1.00 0.25 O ATOM 0 H GLY A 11 -0.717 -4.970 -3.533 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.861 -5.268 -5.155 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.348 -5.095 -6.412 1.00 0.19 H new ATOM 156 N GLY A 12 -0.243 -2.301 -5.068 1.00 0.16 N ATOM 157 CA GLY A 12 0.055 -0.901 -5.267 1.00 0.17 C ATOM 158 C GLY A 12 1.219 -0.454 -4.418 1.00 0.16 C ATOM 159 O GLY A 12 1.339 -0.857 -3.262 1.00 0.38 O ATOM 0 H GLY A 12 -1.008 -2.488 -4.419 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.281 -0.723 -6.318 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.824 -0.303 -5.024 1.00 0.17 H new ATOM 163 N MET A 13 2.072 0.380 -4.979 1.00 0.18 N ATOM 164 CA MET A 13 3.250 0.840 -4.269 1.00 0.20 C ATOM 165 C MET A 13 2.983 2.197 -3.646 1.00 0.22 C ATOM 166 O MET A 13 2.345 3.054 -4.256 1.00 0.42 O ATOM 167 CB MET A 13 4.451 0.917 -5.214 1.00 0.32 C ATOM 168 CG MET A 13 4.864 -0.433 -5.781 1.00 1.26 C ATOM 169 SD MET A 13 6.289 -0.322 -6.880 1.00 1.77 S ATOM 170 CE MET A 13 6.451 -2.032 -7.392 1.00 2.87 C ATOM 0 H MET A 13 1.972 0.753 -5.923 1.00 0.18 H new ATOM 0 HA MET A 13 3.481 0.127 -3.478 1.00 0.20 H new ATOM 0 HB2 MET A 13 4.213 1.591 -6.037 1.00 0.32 H new ATOM 0 HB3 MET A 13 5.296 1.352 -4.680 1.00 0.32 H new ATOM 0 HG2 MET A 13 5.096 -1.111 -4.960 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.024 -0.866 -6.325 1.00 1.26 H new ATOM 0 HE1 MET A 13 7.293 -2.128 -8.078 1.00 2.87 H new ATOM 0 HE2 MET A 13 6.622 -2.659 -6.517 1.00 2.87 H new ATOM 0 HE3 MET A 13 5.537 -2.350 -7.893 1.00 2.87 H new ATOM 180 N GLY A 14 3.453 2.386 -2.427 1.00 0.17 N ATOM 181 CA GLY A 14 3.242 3.643 -1.747 1.00 0.21 C ATOM 182 C GLY A 14 2.652 3.462 -0.367 1.00 0.19 C ATOM 183 O GLY A 14 2.895 4.272 0.526 1.00 0.34 O ATOM 0 H GLY A 14 3.977 1.691 -1.895 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.191 4.173 -1.666 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.578 4.268 -2.344 1.00 0.21 H new ATOM 187 N HIS A 15 1.882 2.397 -0.180 1.00 0.14 N ATOM 188 CA HIS A 15 1.264 2.138 1.111 1.00 0.16 C ATOM 189 C HIS A 15 1.453 0.690 1.525 1.00 0.20 C ATOM 190 O HIS A 15 1.906 -0.136 0.739 1.00 0.22 O ATOM 191 CB HIS A 15 -0.226 2.523 1.110 1.00 0.15 C ATOM 192 CG HIS A 15 -1.159 1.653 0.307 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.164 1.565 -1.070 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.225 0.924 0.728 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.221 0.808 -1.431 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.900 0.396 -0.376 1.00 0.14 N ATOM 0 H HIS A 15 1.673 1.705 -0.900 1.00 0.14 H new ATOM 0 HA HIS A 15 1.765 2.767 1.847 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.574 2.530 2.143 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.311 3.544 0.738 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.489 1.995 -1.702 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.508 0.775 1.760 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.479 0.570 -2.452 1.00 0.14 H new ATOM 204 N TRP A 16 1.114 0.403 2.772 1.00 0.27 N ATOM 205 CA TRP A 16 1.284 -0.927 3.332 1.00 0.36 C ATOM 206 C TRP A 16 -0.061 -1.578 3.610 1.00 0.25 C ATOM 207 O TRP A 16 -1.095 -0.903 3.613 1.00 0.21 O ATOM 208 CB TRP A 16 2.118 -0.863 4.613 1.00 0.54 C ATOM 209 CG TRP A 16 3.587 -0.703 4.351 1.00 1.00 C ATOM 210 CD1 TRP A 16 4.281 0.470 4.248 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.545 -1.754 4.149 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.605 0.215 4.000 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.795 -1.142 3.935 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.469 -3.153 4.131 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.955 -1.880 3.706 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.622 -3.879 3.903 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.849 -3.242 3.695 1.00 2.56 C ATOM 0 H TRP A 16 0.715 1.082 3.421 1.00 0.27 H new ATOM 0 HA TRP A 16 1.811 -1.538 2.599 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.771 -0.030 5.224 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.955 -1.772 5.192 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.849 1.455 4.348 1.00 1.48 H new ATOM 0 HE1 TRP A 16 6.332 0.921 3.883 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.526 -3.655 4.292 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.905 -1.392 3.543 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 5.575 -4.958 3.885 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.732 -3.839 3.522 1.00 2.56 H new ATOM 228 N ALA A 17 -0.029 -2.885 3.833 1.00 0.32 N ATOM 229 CA ALA A 17 -1.229 -3.705 3.995 1.00 0.43 C ATOM 230 C ALA A 17 -2.294 -3.075 4.897 1.00 0.43 C ATOM 231 O ALA A 17 -3.471 -3.044 4.535 1.00 0.59 O ATOM 232 CB ALA A 17 -0.834 -5.068 4.536 1.00 0.56 C ATOM 0 H ALA A 17 0.839 -3.415 3.908 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.684 -3.793 3.009 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -1.725 -5.683 4.659 1.00 0.56 H new ATOM 0 HB2 ALA A 17 -0.152 -5.553 3.838 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.341 -4.948 5.501 1.00 0.56 H new ATOM 238 N SER A 18 -1.882 -2.559 6.051 1.00 0.41 N ATOM 239 CA SER A 18 -2.824 -2.092 7.067 1.00 0.54 C ATOM 240 C SER A 18 -3.464 -0.747 6.699 1.00 0.47 C ATOM 241 O SER A 18 -4.302 -0.229 7.442 1.00 0.59 O ATOM 242 CB SER A 18 -2.113 -1.982 8.416 1.00 0.72 C ATOM 243 OG SER A 18 -1.373 -3.161 8.694 1.00 1.47 O ATOM 0 H SER A 18 -0.901 -2.453 6.308 1.00 0.41 H new ATOM 0 HA SER A 18 -3.629 -2.824 7.128 1.00 0.54 H new ATOM 0 HB2 SER A 18 -1.445 -1.121 8.411 1.00 0.72 H new ATOM 0 HB3 SER A 18 -2.845 -1.812 9.205 1.00 0.72 H new ATOM 0 HG SER A 18 -0.925 -3.069 9.561 1.00 1.47 H new ATOM 249 N GLN A 19 -3.074 -0.180 5.560 1.00 0.35 N ATOM 250 CA GLN A 19 -3.636 1.089 5.108 1.00 0.32 C ATOM 251 C GLN A 19 -4.205 0.945 3.705 1.00 0.25 C ATOM 252 O GLN A 19 -4.284 1.915 2.949 1.00 0.29 O ATOM 253 CB GLN A 19 -2.573 2.190 5.112 1.00 0.38 C ATOM 254 CG GLN A 19 -1.910 2.410 6.461 1.00 0.53 C ATOM 255 CD GLN A 19 -0.942 3.580 6.451 1.00 1.46 C ATOM 256 OE1 GLN A 19 -0.728 4.232 7.471 1.00 2.15 O ATOM 257 NE2 GLN A 19 -0.361 3.866 5.294 1.00 2.28 N ATOM 0 H GLN A 19 -2.373 -0.578 4.935 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.433 1.366 5.798 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.806 1.941 4.379 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -3.032 3.124 4.789 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.678 2.584 7.215 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.377 1.505 6.752 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -0.563 3.302 4.469 1.00 2.28 H new ATOM 0 HE22 GLN A 19 0.288 4.650 5.229 1.00 2.28 H new ATOM 266 N CYS A 20 -4.602 -0.267 3.366 1.00 0.28 N ATOM 267 CA CYS A 20 -5.078 -0.571 2.032 1.00 0.34 C ATOM 268 C CYS A 20 -6.522 -0.095 1.867 1.00 0.49 C ATOM 269 O CYS A 20 -7.354 -0.313 2.751 1.00 0.56 O ATOM 270 CB CYS A 20 -4.970 -2.077 1.804 1.00 0.49 C ATOM 271 SG CYS A 20 -4.755 -2.556 0.079 1.00 0.34 S ATOM 0 H CYS A 20 -4.603 -1.063 4.004 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.470 -0.052 1.291 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -4.129 -2.460 2.382 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -5.869 -2.556 2.192 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.488 -2.684 -0.181 1.00 0.34 H new