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 -172:sc= -2.42! USER MOD Set 1.2: A 10 CYS SG : rot -72:sc= 0.906 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -5.01! C(o=-6.2!,f=-6.3!) USER MOD Set 1.4: A 20 CYS SG : rot -77:sc= 0.304 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= -3.57! K(o=-3.6!,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 3.030 -2.956 -1.106 1.00 0.27 N ATOM 86 CA CYS A 7 1.739 -3.379 -0.598 1.00 0.20 C ATOM 87 C CYS A 7 1.290 -4.664 -1.293 1.00 0.16 C ATOM 88 O CYS A 7 0.734 -4.620 -2.391 1.00 0.18 O ATOM 89 CB CYS A 7 0.715 -2.273 -0.830 1.00 0.19 C ATOM 90 SG CYS A 7 -0.565 -2.188 0.428 1.00 0.25 S ATOM 0 HA CYS A 7 1.823 -3.576 0.471 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.233 -1.315 -0.872 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.246 -2.424 -1.802 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.473 -1.331 0.066 1.00 0.25 H new ATOM 95 N PHE A 8 1.500 -5.803 -0.641 1.00 0.17 N ATOM 96 CA PHE A 8 1.244 -7.101 -1.268 1.00 0.19 C ATOM 97 C PHE A 8 -0.252 -7.404 -1.392 1.00 0.20 C ATOM 98 O PHE A 8 -0.650 -8.284 -2.157 1.00 0.32 O ATOM 99 CB PHE A 8 1.952 -8.227 -0.497 1.00 0.23 C ATOM 100 CG PHE A 8 1.588 -8.332 0.962 1.00 0.28 C ATOM 101 CD1 PHE A 8 0.368 -8.862 1.351 1.00 0.33 C ATOM 102 CD2 PHE A 8 2.457 -7.881 1.945 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.027 -8.946 2.687 1.00 0.42 C ATOM 104 CE2 PHE A 8 2.119 -7.961 3.280 1.00 0.45 C ATOM 105 CZ PHE A 8 0.927 -8.557 3.653 1.00 0.47 C ATOM 0 H PHE A 8 1.845 -5.857 0.317 1.00 0.17 H new ATOM 0 HA PHE A 8 1.650 -7.049 -2.278 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.724 -9.177 -0.981 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.029 -8.079 -0.577 1.00 0.23 H new ATOM 0 HD1 PHE A 8 -0.325 -9.214 0.601 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.411 -7.462 1.661 1.00 0.36 H new ATOM 0 HE1 PHE A 8 -0.946 -9.317 2.974 1.00 0.42 H new ATOM 0 HE2 PHE A 8 2.783 -7.560 4.032 1.00 0.45 H new ATOM 0 HZ PHE A 8 0.704 -8.716 4.698 1.00 0.47 H new ATOM 115 N ARG A 9 -1.082 -6.676 -0.654 1.00 0.18 N ATOM 116 CA ARG A 9 -2.522 -6.932 -0.668 1.00 0.23 C ATOM 117 C ARG A 9 -3.170 -6.404 -1.939 1.00 0.32 C ATOM 118 O ARG A 9 -3.958 -7.101 -2.578 1.00 0.83 O ATOM 119 CB ARG A 9 -3.208 -6.322 0.555 1.00 0.33 C ATOM 120 CG ARG A 9 -2.957 -7.086 1.843 1.00 0.58 C ATOM 121 CD ARG A 9 -3.738 -6.484 3.000 1.00 1.27 C ATOM 122 NE ARG A 9 -5.183 -6.585 2.796 1.00 1.70 N ATOM 123 CZ ARG A 9 -6.069 -5.685 3.223 1.00 2.64 C ATOM 124 NH1 ARG A 9 -5.666 -4.570 3.817 1.00 3.38 N ATOM 125 NH2 ARG A 9 -7.364 -5.889 3.033 1.00 3.24 N ATOM 0 H ARG A 9 -0.790 -5.912 -0.044 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.651 -8.014 -0.637 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.863 -5.296 0.679 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -4.282 -6.278 0.373 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -3.243 -8.130 1.712 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -1.892 -7.074 2.074 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -3.466 -6.993 3.925 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -3.461 -5.437 3.119 1.00 1.27 H new ATOM 0 HE ARG A 9 -5.537 -7.399 2.293 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.670 -4.395 3.951 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -6.352 -3.888 4.140 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.683 -6.735 2.560 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -8.042 -5.201 3.360 1.00 3.24 H new ATOM 139 N CYS A 10 -2.832 -5.182 -2.315 1.00 0.20 N ATOM 140 CA CYS A 10 -3.439 -4.565 -3.484 1.00 0.17 C ATOM 141 C CYS A 10 -2.489 -4.624 -4.675 1.00 0.16 C ATOM 142 O CYS A 10 -2.902 -4.475 -5.827 1.00 0.23 O ATOM 143 CB CYS A 10 -3.826 -3.117 -3.177 1.00 0.21 C ATOM 144 SG CYS A 10 -2.428 -2.049 -2.758 1.00 0.16 S ATOM 0 H CYS A 10 -2.146 -4.601 -1.833 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.342 -5.119 -3.740 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.341 -2.699 -4.042 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.535 -3.110 -2.349 1.00 0.21 H new ATOM 0 HG CYS A 10 -1.982 -2.361 -1.577 1.00 0.16 H new ATOM 149 N GLY A 11 -1.214 -4.853 -4.385 1.00 0.14 N ATOM 150 CA GLY A 11 -0.208 -4.888 -5.424 1.00 0.19 C ATOM 151 C GLY A 11 0.326 -3.508 -5.745 1.00 0.19 C ATOM 152 O GLY A 11 1.140 -3.344 -6.654 1.00 0.25 O ATOM 0 H GLY A 11 -0.859 -5.016 -3.443 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.615 -5.531 -5.110 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.633 -5.331 -6.325 1.00 0.19 H new ATOM 156 N GLY A 12 -0.129 -2.515 -4.992 1.00 0.16 N ATOM 157 CA GLY A 12 0.267 -1.151 -5.249 1.00 0.17 C ATOM 158 C GLY A 12 1.468 -0.728 -4.434 1.00 0.16 C ATOM 159 O GLY A 12 1.931 -1.458 -3.554 1.00 0.38 O ATOM 0 H GLY A 12 -0.768 -2.634 -4.206 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.494 -1.037 -6.309 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.569 -0.487 -5.028 1.00 0.17 H new ATOM 163 N MET A 13 1.978 0.448 -4.741 1.00 0.18 N ATOM 164 CA MET A 13 3.104 1.017 -4.028 1.00 0.20 C ATOM 165 C MET A 13 2.673 2.298 -3.324 1.00 0.22 C ATOM 166 O MET A 13 1.652 2.893 -3.677 1.00 0.42 O ATOM 167 CB MET A 13 4.249 1.313 -5.004 1.00 0.32 C ATOM 168 CG MET A 13 3.937 2.411 -6.016 1.00 1.26 C ATOM 169 SD MET A 13 2.672 1.937 -7.213 1.00 1.77 S ATOM 170 CE MET A 13 2.548 3.441 -8.177 1.00 2.87 C ATOM 0 H MET A 13 1.622 1.037 -5.494 1.00 0.18 H new ATOM 0 HA MET A 13 3.454 0.301 -3.284 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.133 1.600 -4.434 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.499 0.399 -5.542 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.608 3.304 -5.484 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.851 2.676 -6.548 1.00 1.26 H new ATOM 0 HE1 MET A 13 1.803 3.310 -8.962 1.00 2.87 H new ATOM 0 HE2 MET A 13 2.250 4.265 -7.529 1.00 2.87 H new ATOM 0 HE3 MET A 13 3.515 3.665 -8.628 1.00 2.87 H new ATOM 180 N GLY A 14 3.424 2.702 -2.314 1.00 0.17 N ATOM 181 CA GLY A 14 3.151 3.968 -1.660 1.00 0.21 C ATOM 182 C GLY A 14 2.529 3.792 -0.294 1.00 0.19 C ATOM 183 O GLY A 14 2.524 4.717 0.518 1.00 0.34 O ATOM 0 H GLY A 14 4.215 2.181 -1.934 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.079 4.531 -1.563 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.483 4.560 -2.286 1.00 0.21 H new ATOM 187 N HIS A 15 2.005 2.605 -0.032 1.00 0.14 N ATOM 188 CA HIS A 15 1.395 2.323 1.255 1.00 0.16 C ATOM 189 C HIS A 15 1.595 0.864 1.627 1.00 0.20 C ATOM 190 O HIS A 15 2.052 0.063 0.811 1.00 0.22 O ATOM 191 CB HIS A 15 -0.096 2.697 1.259 1.00 0.15 C ATOM 192 CG HIS A 15 -0.996 1.838 0.415 1.00 0.13 C ATOM 193 ND1 HIS A 15 -0.887 1.687 -0.950 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.086 1.126 0.784 1.00 0.13 C ATOM 195 CE1 HIS A 15 -1.903 0.901 -1.356 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.660 0.533 -0.336 1.00 0.14 N ATOM 0 H HIS A 15 1.990 1.826 -0.690 1.00 0.14 H new ATOM 0 HA HIS A 15 1.887 2.939 2.007 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.455 2.663 2.288 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.192 3.729 0.922 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.167 2.096 -1.546 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.455 1.032 1.795 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.077 0.609 -2.381 1.00 0.14 H new ATOM 204 N TRP A 16 1.267 0.537 2.866 1.00 0.27 N ATOM 205 CA TRP A 16 1.465 -0.806 3.382 1.00 0.36 C ATOM 206 C TRP A 16 0.149 -1.568 3.435 1.00 0.25 C ATOM 207 O TRP A 16 -0.929 -0.967 3.391 1.00 0.21 O ATOM 208 CB TRP A 16 2.126 -0.750 4.760 1.00 0.54 C ATOM 209 CG TRP A 16 3.497 -0.139 4.721 1.00 1.00 C ATOM 210 CD1 TRP A 16 3.846 1.123 5.112 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.705 -0.758 4.247 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.189 1.324 4.919 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.740 0.186 4.387 1.00 1.88 C ATOM 214 CE3 TRP A 16 5.012 -2.018 3.719 1.00 1.77 C ATOM 215 CZ2 TRP A 16 7.056 -0.090 4.021 1.00 2.39 C ATOM 216 CZ3 TRP A 16 6.318 -2.287 3.357 1.00 2.34 C ATOM 217 CH2 TRP A 16 7.324 -1.328 3.509 1.00 2.56 C ATOM 0 H TRP A 16 0.860 1.189 3.537 1.00 0.27 H new ATOM 0 HA TRP A 16 2.129 -1.343 2.705 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.495 -0.174 5.438 1.00 0.54 H new ATOM 0 HB3 TRP A 16 2.194 -1.759 5.167 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.163 1.856 5.515 1.00 1.48 H new ATOM 0 HE1 TRP A 16 5.696 2.182 5.136 1.00 1.93 H new ATOM 0 HE3 TRP A 16 4.242 -2.766 3.597 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.836 0.648 4.138 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 6.566 -3.256 2.949 1.00 2.34 H new ATOM 0 HH2 TRP A 16 8.335 -1.571 3.215 1.00 2.56 H new ATOM 228 N ALA A 17 0.259 -2.891 3.535 1.00 0.32 N ATOM 229 CA ALA A 17 -0.869 -3.812 3.389 1.00 0.43 C ATOM 230 C ALA A 17 -2.129 -3.378 4.136 1.00 0.43 C ATOM 231 O ALA A 17 -3.219 -3.385 3.570 1.00 0.59 O ATOM 232 CB ALA A 17 -0.456 -5.198 3.848 1.00 0.56 C ATOM 0 H ALA A 17 1.145 -3.361 3.722 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.128 -3.812 2.330 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -1.297 -5.883 3.739 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.379 -5.549 3.241 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.153 -5.159 4.894 1.00 0.56 H new ATOM 238 N SER A 18 -1.990 -3.000 5.393 1.00 0.41 N ATOM 239 CA SER A 18 -3.155 -2.719 6.223 1.00 0.54 C ATOM 240 C SER A 18 -3.716 -1.316 5.986 1.00 0.47 C ATOM 241 O SER A 18 -4.663 -0.907 6.654 1.00 0.59 O ATOM 242 CB SER A 18 -2.802 -2.889 7.701 1.00 0.72 C ATOM 243 OG SER A 18 -2.306 -4.192 7.961 1.00 1.47 O ATOM 0 H SER A 18 -1.092 -2.880 5.862 1.00 0.41 H new ATOM 0 HA SER A 18 -3.928 -3.434 5.941 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.055 -2.148 7.987 1.00 0.72 H new ATOM 0 HB3 SER A 18 -3.685 -2.704 8.313 1.00 0.72 H new ATOM 0 HG SER A 18 -2.086 -4.274 8.912 1.00 1.47 H new ATOM 249 N GLN A 19 -3.155 -0.577 5.034 1.00 0.35 N ATOM 250 CA GLN A 19 -3.587 0.795 4.826 1.00 0.32 C ATOM 251 C GLN A 19 -4.148 1.004 3.419 1.00 0.25 C ATOM 252 O GLN A 19 -4.246 2.143 2.955 1.00 0.29 O ATOM 253 CB GLN A 19 -2.431 1.770 5.087 1.00 0.38 C ATOM 254 CG GLN A 19 -1.657 1.514 6.382 1.00 0.53 C ATOM 255 CD GLN A 19 -2.358 1.990 7.652 1.00 1.46 C ATOM 256 OE1 GLN A 19 -1.698 2.368 8.620 1.00 2.15 O ATOM 257 NE2 GLN A 19 -3.681 1.969 7.679 1.00 2.28 N ATOM 0 H GLN A 19 -2.416 -0.898 4.408 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.388 0.997 5.537 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.736 1.720 4.249 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.828 2.785 5.112 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -1.465 0.444 6.469 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -0.687 2.007 6.313 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -4.203 1.651 6.862 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -4.179 2.271 8.516 1.00 2.28 H new ATOM 266 N CYS A 20 -4.516 -0.090 2.746 1.00 0.28 N ATOM 267 CA CYS A 20 -5.166 0.003 1.439 1.00 0.34 C ATOM 268 C CYS A 20 -6.416 0.879 1.542 1.00 0.49 C ATOM 269 O CYS A 20 -7.235 0.680 2.438 1.00 0.56 O ATOM 270 CB CYS A 20 -5.580 -1.385 0.933 1.00 0.49 C ATOM 271 SG CYS A 20 -4.230 -2.527 0.549 1.00 0.34 S ATOM 0 H CYS A 20 -4.376 -1.043 3.083 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.454 0.441 0.740 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.218 -1.848 1.686 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.186 -1.257 0.036 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.698 -2.202 -0.592 1.00 0.34 H new