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= -2.25! USER MOD Set 1.2: A 10 CYS SG : rot -68:sc= 0.985 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -6.81! C(o=-7.8!,f=-7.6!) USER MOD Set 1.4: A 20 CYS SG : rot -76:sc= 0.288 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -46:sc= 0.485 USER MOD Single : A 19 GLN : amide:sc= -1.17 K(o=-1.2,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.748 -2.606 -1.044 1.00 0.27 N ATOM 86 CA CYS A 7 1.522 -3.174 -0.529 1.00 0.20 C ATOM 87 C CYS A 7 1.195 -4.464 -1.269 1.00 0.16 C ATOM 88 O CYS A 7 0.615 -4.438 -2.354 1.00 0.18 O ATOM 89 CB CYS A 7 0.388 -2.173 -0.700 1.00 0.19 C ATOM 90 SG CYS A 7 -1.026 -2.468 0.369 1.00 0.25 S ATOM 0 HA CYS A 7 1.646 -3.400 0.530 1.00 0.20 H new ATOM 0 HB2 CYS A 7 0.771 -1.171 -0.508 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.055 -2.193 -1.738 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.952 -1.592 0.115 1.00 0.25 H new ATOM 95 N PHE A 8 1.548 -5.592 -0.671 1.00 0.17 N ATOM 96 CA PHE A 8 1.353 -6.886 -1.309 1.00 0.19 C ATOM 97 C PHE A 8 -0.112 -7.314 -1.285 1.00 0.20 C ATOM 98 O PHE A 8 -0.478 -8.331 -1.867 1.00 0.32 O ATOM 99 CB PHE A 8 2.232 -7.953 -0.646 1.00 0.23 C ATOM 100 CG PHE A 8 2.029 -8.107 0.839 1.00 0.28 C ATOM 101 CD1 PHE A 8 0.945 -8.816 1.336 1.00 0.33 C ATOM 102 CD2 PHE A 8 2.930 -7.555 1.739 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.762 -8.970 2.695 1.00 0.42 C ATOM 104 CE2 PHE A 8 2.752 -7.709 3.099 1.00 0.45 C ATOM 105 CZ PHE A 8 1.668 -8.418 3.577 1.00 0.47 C ATOM 0 H PHE A 8 1.971 -5.638 0.256 1.00 0.17 H new ATOM 0 HA PHE A 8 1.650 -6.783 -2.353 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.039 -8.912 -1.126 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.278 -7.709 -0.832 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.235 -9.253 0.650 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.780 -6.999 1.371 1.00 0.36 H new ATOM 0 HE1 PHE A 8 -0.089 -9.521 3.067 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.460 -7.275 3.789 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.529 -8.540 4.641 1.00 0.47 H new ATOM 115 N ARG A 9 -0.951 -6.530 -0.618 1.00 0.18 N ATOM 116 CA ARG A 9 -2.369 -6.852 -0.519 1.00 0.23 C ATOM 117 C ARG A 9 -3.127 -6.407 -1.762 1.00 0.32 C ATOM 118 O ARG A 9 -3.986 -7.131 -2.257 1.00 0.83 O ATOM 119 CB ARG A 9 -2.986 -6.220 0.730 1.00 0.33 C ATOM 120 CG ARG A 9 -2.632 -6.945 2.020 1.00 0.58 C ATOM 121 CD ARG A 9 -3.336 -8.290 2.121 1.00 1.27 C ATOM 122 NE ARG A 9 -3.006 -8.992 3.363 1.00 1.70 N ATOM 123 CZ ARG A 9 -3.536 -10.162 3.721 1.00 2.64 C ATOM 124 NH1 ARG A 9 -4.430 -10.756 2.941 1.00 3.38 N ATOM 125 NH2 ARG A 9 -3.178 -10.732 4.868 1.00 3.24 N ATOM 0 H ARG A 9 -0.676 -5.672 -0.140 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.453 -7.936 -0.440 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.656 -5.184 0.803 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -4.070 -6.202 0.620 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.553 -7.094 2.069 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.907 -6.325 2.873 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -4.414 -8.140 2.066 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -3.056 -8.910 1.269 1.00 1.27 H new ATOM 0 HE ARG A 9 -2.330 -8.560 3.992 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.714 -10.318 2.065 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -4.834 -11.651 3.218 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -2.498 -10.274 5.474 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -3.584 -11.627 5.141 1.00 3.24 H new ATOM 139 N CYS A 10 -2.810 -5.222 -2.271 1.00 0.20 N ATOM 140 CA CYS A 10 -3.494 -4.714 -3.454 1.00 0.17 C ATOM 141 C CYS A 10 -2.554 -4.683 -4.655 1.00 0.16 C ATOM 142 O CYS A 10 -2.993 -4.580 -5.802 1.00 0.23 O ATOM 143 CB CYS A 10 -4.063 -3.321 -3.190 1.00 0.21 C ATOM 144 SG CYS A 10 -2.811 -2.069 -2.840 1.00 0.16 S ATOM 0 H CYS A 10 -2.095 -4.603 -1.890 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.319 -5.389 -3.682 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.643 -3.007 -4.057 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.753 -3.375 -2.348 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.259 -2.317 -1.690 1.00 0.16 H new ATOM 149 N GLY A 11 -1.258 -4.771 -4.387 1.00 0.14 N ATOM 150 CA GLY A 11 -0.280 -4.771 -5.452 1.00 0.19 C ATOM 151 C GLY A 11 0.243 -3.382 -5.772 1.00 0.19 C ATOM 152 O GLY A 11 1.048 -3.218 -6.689 1.00 0.25 O ATOM 0 H GLY A 11 -0.868 -4.843 -3.447 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.555 -5.413 -5.172 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.726 -5.202 -6.349 1.00 0.19 H new ATOM 156 N GLY A 12 -0.210 -2.385 -5.024 1.00 0.16 N ATOM 157 CA GLY A 12 0.228 -1.025 -5.268 1.00 0.17 C ATOM 158 C GLY A 12 1.410 -0.642 -4.405 1.00 0.16 C ATOM 159 O GLY A 12 1.620 -1.219 -3.340 1.00 0.38 O ATOM 0 H GLY A 12 -0.871 -2.493 -4.255 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.496 -0.914 -6.319 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.597 -0.339 -5.076 1.00 0.17 H new ATOM 163 N MET A 13 2.188 0.321 -4.860 1.00 0.18 N ATOM 164 CA MET A 13 3.318 0.810 -4.087 1.00 0.20 C ATOM 165 C MET A 13 3.000 2.182 -3.521 1.00 0.22 C ATOM 166 O MET A 13 2.352 2.998 -4.178 1.00 0.42 O ATOM 167 CB MET A 13 4.585 0.875 -4.943 1.00 0.32 C ATOM 168 CG MET A 13 5.116 -0.488 -5.351 1.00 1.26 C ATOM 169 SD MET A 13 6.675 -0.384 -6.249 1.00 1.77 S ATOM 170 CE MET A 13 7.017 -2.119 -6.531 1.00 2.87 C ATOM 0 H MET A 13 2.060 0.782 -5.761 1.00 0.18 H new ATOM 0 HA MET A 13 3.499 0.114 -3.268 1.00 0.20 H new ATOM 0 HB2 MET A 13 4.377 1.458 -5.840 1.00 0.32 H new ATOM 0 HB3 MET A 13 5.360 1.406 -4.390 1.00 0.32 H new ATOM 0 HG2 MET A 13 5.254 -1.101 -4.461 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.376 -0.991 -5.973 1.00 1.26 H new ATOM 0 HE1 MET A 13 7.954 -2.221 -7.079 1.00 2.87 H new ATOM 0 HE2 MET A 13 7.098 -2.634 -5.574 1.00 2.87 H new ATOM 0 HE3 MET A 13 6.207 -2.560 -7.112 1.00 2.87 H new ATOM 180 N GLY A 14 3.443 2.433 -2.302 1.00 0.17 N ATOM 181 CA GLY A 14 3.167 3.702 -1.664 1.00 0.21 C ATOM 182 C GLY A 14 2.612 3.530 -0.271 1.00 0.19 C ATOM 183 O GLY A 14 2.890 4.335 0.619 1.00 0.34 O ATOM 0 H GLY A 14 3.990 1.780 -1.741 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.083 4.291 -1.618 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.456 4.265 -2.270 1.00 0.21 H new ATOM 187 N HIS A 15 1.835 2.475 -0.069 1.00 0.14 N ATOM 188 CA HIS A 15 1.255 2.220 1.237 1.00 0.16 C ATOM 189 C HIS A 15 1.524 0.798 1.689 1.00 0.20 C ATOM 190 O HIS A 15 1.962 -0.044 0.907 1.00 0.22 O ATOM 191 CB HIS A 15 -0.250 2.536 1.263 1.00 0.15 C ATOM 192 CG HIS A 15 -1.147 1.688 0.396 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.069 1.600 -0.979 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.245 0.982 0.750 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.115 0.859 -1.402 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.863 0.460 -0.386 1.00 0.14 N ATOM 0 H HIS A 15 1.595 1.790 -0.786 1.00 0.14 H new ATOM 0 HA HIS A 15 1.740 2.893 1.944 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.596 2.450 2.293 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.382 3.577 0.969 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.351 2.019 -1.569 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.592 0.843 1.763 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.316 0.622 -2.436 1.00 0.14 H new ATOM 204 N TRP A 16 1.281 0.560 2.965 1.00 0.27 N ATOM 205 CA TRP A 16 1.550 -0.728 3.579 1.00 0.36 C ATOM 206 C TRP A 16 0.358 -1.656 3.397 1.00 0.25 C ATOM 207 O TRP A 16 -0.765 -1.194 3.180 1.00 0.21 O ATOM 208 CB TRP A 16 1.874 -0.536 5.062 1.00 0.54 C ATOM 209 CG TRP A 16 2.949 0.489 5.293 1.00 1.00 C ATOM 210 CD1 TRP A 16 2.764 1.806 5.603 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.369 0.292 5.211 1.00 1.43 C ATOM 212 NE1 TRP A 16 3.974 2.438 5.725 1.00 1.93 N ATOM 213 CE2 TRP A 16 4.977 1.533 5.490 1.00 1.88 C ATOM 214 CE3 TRP A 16 5.189 -0.808 4.934 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.360 1.701 5.497 1.00 2.39 C ATOM 216 CZ3 TRP A 16 6.559 -0.637 4.942 1.00 2.34 C ATOM 217 CH2 TRP A 16 7.133 0.608 5.222 1.00 2.56 C ATOM 0 H TRP A 16 0.892 1.253 3.604 1.00 0.27 H new ATOM 0 HA TRP A 16 2.411 -1.186 3.093 1.00 0.36 H new ATOM 0 HB2 TRP A 16 0.970 -0.234 5.591 1.00 0.54 H new ATOM 0 HB3 TRP A 16 2.189 -1.489 5.487 1.00 0.54 H new ATOM 0 HD1 TRP A 16 1.803 2.281 5.733 1.00 1.48 H new ATOM 0 HE1 TRP A 16 4.107 3.423 5.954 1.00 1.93 H new ATOM 0 HE3 TRP A 16 4.757 -1.774 4.718 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 6.806 2.661 5.712 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 7.200 -1.480 4.728 1.00 2.34 H new ATOM 0 HH2 TRP A 16 8.208 0.707 5.221 1.00 2.56 H new ATOM 228 N ALA A 17 0.622 -2.956 3.505 1.00 0.32 N ATOM 229 CA ALA A 17 -0.344 -4.007 3.186 1.00 0.43 C ATOM 230 C ALA A 17 -1.760 -3.728 3.691 1.00 0.43 C ATOM 231 O ALA A 17 -2.714 -3.742 2.912 1.00 0.59 O ATOM 232 CB ALA A 17 0.155 -5.325 3.745 1.00 0.56 C ATOM 0 H ALA A 17 1.523 -3.315 3.820 1.00 0.32 H new ATOM 0 HA ALA A 17 -0.419 -4.045 2.099 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -0.560 -6.114 3.511 1.00 0.56 H new ATOM 0 HB2 ALA A 17 1.120 -5.567 3.300 1.00 0.56 H new ATOM 0 HB3 ALA A 17 0.264 -5.243 4.826 1.00 0.56 H new ATOM 238 N SER A 18 -1.901 -3.463 4.977 1.00 0.41 N ATOM 239 CA SER A 18 -3.222 -3.346 5.580 1.00 0.54 C ATOM 240 C SER A 18 -3.669 -1.885 5.666 1.00 0.47 C ATOM 241 O SER A 18 -4.427 -1.512 6.563 1.00 0.59 O ATOM 242 CB SER A 18 -3.216 -3.989 6.975 1.00 0.72 C ATOM 243 OG SER A 18 -4.529 -4.103 7.507 1.00 1.47 O ATOM 0 H SER A 18 -1.124 -3.325 5.623 1.00 0.41 H new ATOM 0 HA SER A 18 -3.935 -3.872 4.945 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.759 -4.977 6.918 1.00 0.72 H new ATOM 0 HB3 SER A 18 -2.601 -3.392 7.648 1.00 0.72 H new ATOM 0 HG SER A 18 -5.010 -3.259 7.376 1.00 1.47 H new ATOM 249 N GLN A 19 -3.207 -1.055 4.736 1.00 0.35 N ATOM 250 CA GLN A 19 -3.581 0.351 4.737 1.00 0.32 C ATOM 251 C GLN A 19 -4.139 0.776 3.386 1.00 0.25 C ATOM 252 O GLN A 19 -4.015 1.941 3.002 1.00 0.29 O ATOM 253 CB GLN A 19 -2.382 1.225 5.093 1.00 0.38 C ATOM 254 CG GLN A 19 -1.824 0.969 6.483 1.00 0.53 C ATOM 255 CD GLN A 19 -0.668 1.889 6.830 1.00 1.46 C ATOM 256 OE1 GLN A 19 0.224 1.521 7.589 1.00 2.15 O ATOM 257 NE2 GLN A 19 -0.679 3.095 6.280 1.00 2.28 N ATOM 0 H GLN A 19 -2.580 -1.330 3.980 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.358 0.482 5.490 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.593 1.059 4.359 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.673 2.273 5.016 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.618 1.098 7.218 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.491 -0.067 6.551 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -1.438 3.363 5.654 1.00 2.28 H new ATOM 0 HE22 GLN A 19 0.072 3.755 6.483 1.00 2.28 H new ATOM 266 N CYS A 20 -4.748 -0.165 2.668 1.00 0.28 N ATOM 267 CA CYS A 20 -5.337 0.125 1.367 1.00 0.34 C ATOM 268 C CYS A 20 -6.414 1.198 1.499 1.00 0.49 C ATOM 269 O CYS A 20 -7.199 1.179 2.450 1.00 0.56 O ATOM 270 CB CYS A 20 -5.942 -1.147 0.767 1.00 0.49 C ATOM 271 SG CYS A 20 -4.740 -2.442 0.375 1.00 0.34 S ATOM 0 H CYS A 20 -4.845 -1.135 2.967 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.553 0.493 0.706 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.675 -1.550 1.466 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.481 -0.883 -0.143 1.00 0.49 H new ATOM 0 HG CYS A 20 -4.103 -2.128 -0.714 1.00 0.34 H new