USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=6 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 -172:sc= -0.834 USER MOD Set 1.2: A 10 CYS SG : rot -70:sc= 0.588 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -5.31! C(o=-5.3!,f=-5.6!) USER MOD Set 1.4: A 20 CYS SG : rot -76:sc= 0.3 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 :FLIP amide:sc= -0.115 F(o=-1.1,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.930 -2.667 -1.200 1.00 0.27 N ATOM 86 CA CYS A 7 1.684 -3.184 -0.683 1.00 0.20 C ATOM 87 C CYS A 7 1.281 -4.452 -1.426 1.00 0.16 C ATOM 88 O CYS A 7 0.675 -4.394 -2.495 1.00 0.18 O ATOM 89 CB CYS A 7 0.596 -2.133 -0.833 1.00 0.19 C ATOM 90 SG CYS A 7 -0.695 -2.249 0.411 1.00 0.25 S ATOM 0 HA CYS A 7 1.815 -3.427 0.372 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.050 -1.143 -0.782 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.146 -2.227 -1.821 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.663 -1.435 0.109 1.00 0.25 H new ATOM 95 N PHE A 8 1.589 -5.595 -0.836 1.00 0.17 N ATOM 96 CA PHE A 8 1.288 -6.884 -1.448 1.00 0.19 C ATOM 97 C PHE A 8 -0.199 -7.229 -1.338 1.00 0.20 C ATOM 98 O PHE A 8 -0.666 -8.186 -1.949 1.00 0.32 O ATOM 99 CB PHE A 8 2.140 -7.984 -0.807 1.00 0.23 C ATOM 100 CG PHE A 8 2.118 -7.980 0.696 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.069 -8.563 1.390 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.148 -7.394 1.416 1.00 0.36 C ATOM 103 CE1 PHE A 8 1.048 -8.562 2.768 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.132 -7.390 2.795 1.00 0.45 C ATOM 105 CZ PHE A 8 2.079 -7.974 3.473 1.00 0.47 C ATOM 0 H PHE A 8 2.050 -5.659 0.072 1.00 0.17 H new ATOM 0 HA PHE A 8 1.532 -6.815 -2.508 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.790 -8.953 -1.162 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.170 -7.874 -1.145 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.259 -9.023 0.844 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.973 -6.935 0.891 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.225 -9.021 3.296 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.941 -6.931 3.344 1.00 0.45 H new ATOM 0 HZ PHE A 8 2.063 -7.970 4.553 1.00 0.47 H new ATOM 115 N ARG A 9 -0.937 -6.437 -0.567 1.00 0.18 N ATOM 116 CA ARG A 9 -2.360 -6.689 -0.352 1.00 0.23 C ATOM 117 C ARG A 9 -3.206 -6.193 -1.519 1.00 0.32 C ATOM 118 O ARG A 9 -4.307 -6.692 -1.747 1.00 0.83 O ATOM 119 CB ARG A 9 -2.832 -6.034 0.945 1.00 0.33 C ATOM 120 CG ARG A 9 -2.547 -6.863 2.188 1.00 0.58 C ATOM 121 CD ARG A 9 -3.433 -8.098 2.251 1.00 1.27 C ATOM 122 NE ARG A 9 -4.852 -7.745 2.323 1.00 1.70 N ATOM 123 CZ ARG A 9 -5.849 -8.584 2.042 1.00 2.64 C ATOM 124 NH1 ARG A 9 -5.589 -9.832 1.665 1.00 3.38 N ATOM 125 NH2 ARG A 9 -7.108 -8.173 2.141 1.00 3.24 N ATOM 0 H ARG A 9 -0.575 -5.616 -0.081 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.488 -7.769 -0.278 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.348 -5.063 1.048 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.904 -5.850 0.880 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.500 -7.165 2.193 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.707 -6.254 3.077 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -3.257 -8.717 1.372 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -3.162 -8.696 3.121 1.00 1.27 H new ATOM 0 HE ARG A 9 -5.093 -6.795 2.607 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.623 -10.151 1.590 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -6.355 -10.470 1.451 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.311 -7.217 2.432 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -7.872 -8.814 1.926 1.00 3.24 H new ATOM 139 N CYS A 10 -2.703 -5.208 -2.249 1.00 0.20 N ATOM 140 CA CYS A 10 -3.428 -4.687 -3.400 1.00 0.17 C ATOM 141 C CYS A 10 -2.546 -4.684 -4.647 1.00 0.16 C ATOM 142 O CYS A 10 -3.027 -4.482 -5.765 1.00 0.23 O ATOM 143 CB CYS A 10 -3.934 -3.276 -3.106 1.00 0.21 C ATOM 144 SG CYS A 10 -2.621 -2.093 -2.739 1.00 0.16 S ATOM 0 H CYS A 10 -1.806 -4.757 -2.068 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.281 -5.338 -3.591 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.503 -2.918 -3.964 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.622 -3.315 -2.261 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.091 -2.377 -1.586 1.00 0.16 H new ATOM 149 N GLY A 11 -1.253 -4.905 -4.451 1.00 0.14 N ATOM 150 CA GLY A 11 -0.322 -4.903 -5.562 1.00 0.19 C ATOM 151 C GLY A 11 0.217 -3.516 -5.850 1.00 0.19 C ATOM 152 O GLY A 11 1.017 -3.328 -6.768 1.00 0.25 O ATOM 0 H GLY A 11 -0.831 -5.086 -3.540 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.507 -5.575 -5.341 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.819 -5.291 -6.452 1.00 0.19 H new ATOM 156 N GLY A 12 -0.217 -2.544 -5.061 1.00 0.16 N ATOM 157 CA GLY A 12 0.203 -1.176 -5.267 1.00 0.17 C ATOM 158 C GLY A 12 1.472 -0.839 -4.516 1.00 0.16 C ATOM 159 O GLY A 12 2.018 -1.674 -3.791 1.00 0.38 O ATOM 0 H GLY A 12 -0.856 -2.681 -4.278 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.359 -1.004 -6.332 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.593 -0.503 -4.948 1.00 0.17 H new ATOM 163 N MET A 13 1.939 0.384 -4.684 1.00 0.18 N ATOM 164 CA MET A 13 3.135 0.846 -3.998 1.00 0.20 C ATOM 165 C MET A 13 2.847 2.161 -3.287 1.00 0.22 C ATOM 166 O MET A 13 1.953 2.906 -3.687 1.00 0.42 O ATOM 167 CB MET A 13 4.294 1.031 -4.986 1.00 0.32 C ATOM 168 CG MET A 13 4.151 2.252 -5.883 1.00 1.26 C ATOM 169 SD MET A 13 5.622 2.567 -6.876 1.00 1.77 S ATOM 170 CE MET A 13 5.131 4.078 -7.701 1.00 2.87 C ATOM 0 H MET A 13 1.507 1.080 -5.292 1.00 0.18 H new ATOM 0 HA MET A 13 3.424 0.093 -3.265 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.226 1.111 -4.427 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.372 0.141 -5.610 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.295 2.113 -6.544 1.00 1.26 H new ATOM 0 HG3 MET A 13 3.940 3.126 -5.267 1.00 1.26 H new ATOM 0 HE1 MET A 13 5.934 4.411 -8.358 1.00 2.87 H new ATOM 0 HE2 MET A 13 4.232 3.895 -8.290 1.00 2.87 H new ATOM 0 HE3 MET A 13 4.927 4.849 -6.958 1.00 2.87 H new ATOM 180 N GLY A 14 3.584 2.432 -2.226 1.00 0.17 N ATOM 181 CA GLY A 14 3.429 3.691 -1.527 1.00 0.21 C ATOM 182 C GLY A 14 2.822 3.511 -0.158 1.00 0.19 C ATOM 183 O GLY A 14 3.229 4.170 0.798 1.00 0.34 O ATOM 0 H GLY A 14 4.287 1.805 -1.834 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.402 4.173 -1.431 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.800 4.357 -2.117 1.00 0.21 H new ATOM 187 N HIS A 15 1.858 2.609 -0.051 1.00 0.14 N ATOM 188 CA HIS A 15 1.208 2.354 1.223 1.00 0.16 C ATOM 189 C HIS A 15 1.421 0.913 1.640 1.00 0.20 C ATOM 190 O HIS A 15 1.826 0.079 0.832 1.00 0.22 O ATOM 191 CB HIS A 15 -0.289 2.711 1.178 1.00 0.15 C ATOM 192 CG HIS A 15 -1.185 1.798 0.380 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.161 1.668 -0.993 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.223 1.037 0.805 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.172 0.848 -1.344 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.850 0.441 -0.284 1.00 0.14 N ATOM 0 H HIS A 15 1.511 2.045 -0.827 1.00 0.14 H new ATOM 0 HA HIS A 15 1.665 3.000 1.973 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.661 2.741 2.202 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.385 3.719 0.774 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.498 2.112 -1.628 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.519 0.912 1.836 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.399 0.561 -2.360 1.00 0.14 H new ATOM 204 N TRP A 16 1.168 0.633 2.907 1.00 0.27 N ATOM 205 CA TRP A 16 1.416 -0.686 3.455 1.00 0.36 C ATOM 206 C TRP A 16 0.154 -1.533 3.474 1.00 0.25 C ATOM 207 O TRP A 16 -0.957 -1.017 3.327 1.00 0.21 O ATOM 208 CB TRP A 16 2.023 -0.581 4.854 1.00 0.54 C ATOM 209 CG TRP A 16 3.473 -0.210 4.816 1.00 1.00 C ATOM 210 CD1 TRP A 16 4.005 1.040 4.932 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.579 -1.102 4.629 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.372 0.982 4.830 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.750 -0.322 4.647 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.693 -2.486 4.453 1.00 1.77 C ATOM 215 CZ2 TRP A 16 7.017 -0.880 4.490 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.951 -3.036 4.300 1.00 2.34 C ATOM 217 CH2 TRP A 16 7.098 -2.234 4.321 1.00 2.56 C ATOM 0 H TRP A 16 0.790 1.304 3.576 1.00 0.27 H new ATOM 0 HA TRP A 16 2.133 -1.186 2.803 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.474 0.163 5.431 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.907 -1.534 5.371 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.434 1.944 5.082 1.00 1.48 H new ATOM 0 HE1 TRP A 16 6.004 1.781 4.882 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.813 -3.112 4.437 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.904 -0.264 4.501 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 6.051 -4.102 4.162 1.00 2.34 H new ATOM 0 HH2 TRP A 16 8.067 -2.695 4.201 1.00 2.56 H new ATOM 228 N ALA A 17 0.355 -2.834 3.654 1.00 0.32 N ATOM 229 CA ALA A 17 -0.698 -3.839 3.549 1.00 0.43 C ATOM 230 C ALA A 17 -1.990 -3.453 4.273 1.00 0.43 C ATOM 231 O ALA A 17 -3.070 -3.492 3.682 1.00 0.59 O ATOM 232 CB ALA A 17 -0.174 -5.162 4.079 1.00 0.56 C ATOM 0 H ALA A 17 1.269 -3.227 3.881 1.00 0.32 H new ATOM 0 HA ALA A 17 -0.960 -3.921 2.494 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -0.955 -5.919 4.004 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.690 -5.473 3.492 1.00 0.56 H new ATOM 0 HB3 ALA A 17 0.120 -5.045 5.122 1.00 0.56 H new ATOM 238 N SER A 18 -1.884 -3.075 5.536 1.00 0.41 N ATOM 239 CA SER A 18 -3.068 -2.780 6.341 1.00 0.54 C ATOM 240 C SER A 18 -3.496 -1.317 6.205 1.00 0.47 C ATOM 241 O SER A 18 -4.033 -0.728 7.145 1.00 0.59 O ATOM 242 CB SER A 18 -2.804 -3.120 7.809 1.00 0.72 C ATOM 243 OG SER A 18 -2.526 -4.502 7.972 1.00 1.47 O ATOM 0 H SER A 18 -0.997 -2.964 6.028 1.00 0.41 H new ATOM 0 HA SER A 18 -3.885 -3.398 5.969 1.00 0.54 H new ATOM 0 HB2 SER A 18 -1.963 -2.531 8.176 1.00 0.72 H new ATOM 0 HB3 SER A 18 -3.671 -2.847 8.410 1.00 0.72 H new ATOM 0 HG SER A 18 -2.359 -4.693 8.919 1.00 1.47 H new ATOM 249 N GLN A 19 -3.253 -0.733 5.037 1.00 0.35 N ATOM 250 CA GLN A 19 -3.643 0.647 4.783 1.00 0.32 C ATOM 251 C GLN A 19 -4.229 0.826 3.384 1.00 0.25 C ATOM 252 O GLN A 19 -4.225 1.939 2.850 1.00 0.29 O ATOM 253 CB GLN A 19 -2.442 1.576 4.961 1.00 0.38 C ATOM 254 CG GLN A 19 -2.057 1.800 6.412 1.00 0.53 C ATOM 255 CD GLN A 19 -0.796 2.626 6.557 1.00 1.46 C ATOM 256 OE1 GLN A 19 0.344 1.963 6.676 1.00 2.15 O flip ATOM 257 NE2 GLN A 19 -0.846 3.854 6.580 1.00 2.28 N flip ATOM 0 H GLN A 19 -2.789 -1.193 4.254 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.417 0.904 5.506 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.588 1.158 4.428 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.666 2.538 4.501 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.876 2.300 6.929 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.914 0.836 6.899 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -1.743 4.330 6.485 1.00 2.28 H new ATOM 0 HE22 GLN A 19 0.010 4.397 6.694 1.00 2.28 H new ATOM 266 N CYS A 20 -4.734 -0.254 2.792 1.00 0.28 N ATOM 267 CA CYS A 20 -5.358 -0.173 1.477 1.00 0.34 C ATOM 268 C CYS A 20 -6.614 0.692 1.545 1.00 0.49 C ATOM 269 O CYS A 20 -7.510 0.421 2.349 1.00 0.56 O ATOM 270 CB CYS A 20 -5.737 -1.565 0.964 1.00 0.49 C ATOM 271 SG CYS A 20 -4.351 -2.665 0.586 1.00 0.34 S ATOM 0 H CYS A 20 -4.723 -1.189 3.200 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.638 0.273 0.791 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.367 -2.048 1.710 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.341 -1.449 0.064 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.804 -2.304 -0.537 1.00 0.34 H new