USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 3 ASN : amide:sc= -0.271! C(o=-0.27!,f=-8.9!) USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -4.84! C(o=-4.8!,f=-5!) USER MOD Single : A 13 SER OG : rot 173:sc= -1.01! USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.669 4.973 -3.439 1.00 0.00 N ATOM 12 CA CYS A 2 -0.552 4.125 -3.333 1.00 0.00 C ATOM 13 C CYS A 2 -1.348 4.492 -2.076 1.00 0.00 C ATOM 14 O CYS A 2 -1.100 5.502 -1.446 1.00 0.00 O ATOM 15 CB CYS A 2 -0.028 2.693 -3.243 1.00 0.00 C ATOM 16 SG CYS A 2 1.039 2.533 -1.792 1.00 0.00 S ATOM 0 HA CYS A 2 -1.225 4.260 -4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.861 1.993 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.527 2.440 -4.146 1.00 0.00 H new ATOM 21 N ASN A 3 -2.306 3.684 -1.708 1.00 0.00 N ATOM 22 CA ASN A 3 -3.121 3.992 -0.499 1.00 0.00 C ATOM 23 C ASN A 3 -3.004 2.864 0.533 1.00 0.00 C ATOM 24 O ASN A 3 -2.869 1.707 0.191 1.00 0.00 O ATOM 25 CB ASN A 3 -4.555 4.099 -1.014 1.00 0.00 C ATOM 26 CG ASN A 3 -4.954 2.783 -1.686 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.174 2.197 -2.410 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.144 2.292 -1.474 1.00 0.00 N ATOM 0 H ASN A 3 -2.559 2.823 -2.193 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.791 4.904 -0.002 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.233 4.319 -0.190 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.638 4.922 -1.724 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.420 1.415 -1.916 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.798 2.785 -0.866 1.00 0.00 H new ATOM 35 N CYS A 4 -3.057 3.200 1.792 1.00 0.00 N ATOM 36 CA CYS A 4 -2.950 2.158 2.855 1.00 0.00 C ATOM 37 C CYS A 4 -4.195 1.266 2.860 1.00 0.00 C ATOM 38 O CYS A 4 -4.193 0.186 3.418 1.00 0.00 O ATOM 39 CB CYS A 4 -2.859 2.949 4.160 1.00 0.00 C ATOM 40 SG CYS A 4 -1.158 3.511 4.411 1.00 0.00 S ATOM 0 H CYS A 4 -3.170 4.155 2.133 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.094 1.501 2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.534 3.804 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.174 2.326 4.997 1.00 0.00 H new ATOM 45 N SER A 5 -5.261 1.710 2.252 1.00 0.00 N ATOM 46 CA SER A 5 -6.506 0.889 2.231 1.00 0.00 C ATOM 47 C SER A 5 -6.325 -0.348 1.345 1.00 0.00 C ATOM 48 O SER A 5 -7.157 -1.234 1.326 1.00 0.00 O ATOM 49 CB SER A 5 -7.577 1.812 1.650 1.00 0.00 C ATOM 50 OG SER A 5 -8.571 2.055 2.637 1.00 0.00 O ATOM 0 H SER A 5 -5.324 2.606 1.769 1.00 0.00 H new ATOM 0 HA SER A 5 -6.771 0.524 3.223 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.129 2.752 1.329 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.027 1.356 0.768 1.00 0.00 H new ATOM 0 HG SER A 5 -9.259 2.648 2.269 1.00 0.00 H new ATOM 56 N SER A 6 -5.249 -0.419 0.611 1.00 0.00 N ATOM 57 CA SER A 6 -5.026 -1.603 -0.270 1.00 0.00 C ATOM 58 C SER A 6 -3.791 -2.383 0.189 1.00 0.00 C ATOM 59 O SER A 6 -2.692 -1.867 0.209 1.00 0.00 O ATOM 60 CB SER A 6 -4.804 -1.024 -1.665 1.00 0.00 C ATOM 61 OG SER A 6 -5.957 -1.261 -2.461 1.00 0.00 O ATOM 0 H SER A 6 -4.515 0.289 0.582 1.00 0.00 H new ATOM 0 HA SER A 6 -5.866 -2.297 -0.245 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.607 0.046 -1.600 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.929 -1.482 -2.126 1.00 0.00 H new ATOM 0 HG SER A 6 -5.818 -0.889 -3.357 1.00 0.00 H new ATOM 67 N LYS A 7 -3.964 -3.624 0.553 1.00 0.00 N ATOM 68 CA LYS A 7 -2.796 -4.436 1.006 1.00 0.00 C ATOM 69 C LYS A 7 -1.667 -4.340 -0.021 1.00 0.00 C ATOM 70 O LYS A 7 -0.505 -4.260 0.325 1.00 0.00 O ATOM 71 CB LYS A 7 -3.321 -5.869 1.100 1.00 0.00 C ATOM 72 CG LYS A 7 -3.733 -6.170 2.542 1.00 0.00 C ATOM 73 CD LYS A 7 -2.519 -6.675 3.324 1.00 0.00 C ATOM 74 CE LYS A 7 -2.733 -8.139 3.708 1.00 0.00 C ATOM 75 NZ LYS A 7 -1.488 -8.833 3.277 1.00 0.00 N ATOM 0 H LYS A 7 -4.860 -4.111 0.557 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.392 -4.092 1.958 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.173 -6.000 0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.552 -6.571 0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.134 -5.272 3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.525 -6.918 2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.617 -6.574 2.721 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.373 -6.071 4.219 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.894 -8.247 4.781 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.609 -8.554 3.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.557 -9.845 3.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.364 -8.719 2.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.672 -8.421 3.772 1.00 0.00 H new ATOM 89 N TRP A 8 -1.999 -4.334 -1.283 1.00 0.00 N ATOM 90 CA TRP A 8 -0.941 -4.228 -2.327 1.00 0.00 C ATOM 91 C TRP A 8 -0.094 -2.984 -2.058 1.00 0.00 C ATOM 92 O TRP A 8 1.111 -3.055 -1.939 1.00 0.00 O ATOM 93 CB TRP A 8 -1.697 -4.096 -3.649 1.00 0.00 C ATOM 94 CG TRP A 8 -0.739 -3.721 -4.735 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.084 -4.597 -5.531 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.319 -2.392 -5.154 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.711 -3.887 -6.413 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.601 -2.525 -6.220 1.00 0.00 C ATOM 99 CE3 TRP A 8 -0.645 -1.096 -4.716 1.00 0.00 C ATOM 100 CZ2 TRP A 8 1.179 -1.411 -6.829 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.066 0.027 -5.327 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.845 -0.131 -6.382 1.00 0.00 C ATOM 0 H TRP A 8 -2.954 -4.398 -1.635 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.268 -5.085 -2.339 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.191 -5.036 -3.894 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.477 -3.340 -3.560 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.168 -5.673 -5.485 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.306 -4.318 -7.120 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.345 -0.964 -3.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.880 -1.538 -7.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.323 1.018 -4.983 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.288 0.737 -6.848 1.00 0.00 H new ATOM 113 N CYS A 9 -0.722 -1.847 -1.938 1.00 0.00 N ATOM 114 CA CYS A 9 0.046 -0.604 -1.650 1.00 0.00 C ATOM 115 C CYS A 9 1.057 -0.886 -0.543 1.00 0.00 C ATOM 116 O CYS A 9 2.240 -0.654 -0.683 1.00 0.00 O ATOM 117 CB CYS A 9 -1.004 0.395 -1.161 1.00 0.00 C ATOM 118 SG CYS A 9 -0.186 1.801 -0.364 1.00 0.00 S ATOM 0 H CYS A 9 -1.731 -1.725 -2.027 1.00 0.00 H new ATOM 0 HA CYS A 9 0.594 -0.232 -2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.609 0.741 -1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.682 -0.090 -0.458 1.00 0.00 H new ATOM 123 N ARG A 10 0.581 -1.388 0.558 1.00 0.00 N ATOM 124 CA ARG A 10 1.478 -1.700 1.701 1.00 0.00 C ATOM 125 C ARG A 10 2.512 -2.757 1.305 1.00 0.00 C ATOM 126 O ARG A 10 3.557 -2.874 1.916 1.00 0.00 O ATOM 127 CB ARG A 10 0.536 -2.252 2.765 1.00 0.00 C ATOM 128 CG ARG A 10 -0.296 -1.112 3.347 1.00 0.00 C ATOM 129 CD ARG A 10 -0.212 -1.148 4.874 1.00 0.00 C ATOM 130 NE ARG A 10 -0.405 -2.581 5.236 1.00 0.00 N ATOM 131 CZ ARG A 10 0.066 -3.044 6.364 1.00 0.00 C ATOM 132 NH1 ARG A 10 0.690 -2.253 7.193 1.00 0.00 N ATOM 133 NH2 ARG A 10 -0.094 -4.304 6.666 1.00 0.00 N ATOM 0 H ARG A 10 -0.404 -1.598 0.717 1.00 0.00 H new ATOM 0 HA ARG A 10 2.041 -0.831 2.041 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.117 -3.009 2.331 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.108 -2.740 3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.068 -0.155 2.974 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.334 -1.205 3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.751 -0.778 5.225 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.979 -0.520 5.327 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.906 -3.202 4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.813 -1.267 6.963 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.055 -2.621 8.072 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.585 -4.924 6.022 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.272 -4.668 7.545 1.00 0.00 H new ATOM 147 N ASP A 11 2.226 -3.536 0.300 1.00 0.00 N ATOM 148 CA ASP A 11 3.193 -4.593 -0.118 1.00 0.00 C ATOM 149 C ASP A 11 4.050 -4.122 -1.298 1.00 0.00 C ATOM 150 O ASP A 11 5.260 -4.233 -1.280 1.00 0.00 O ATOM 151 CB ASP A 11 2.321 -5.778 -0.534 1.00 0.00 C ATOM 152 CG ASP A 11 1.927 -6.584 0.705 1.00 0.00 C ATOM 153 OD1 ASP A 11 0.967 -6.204 1.354 1.00 0.00 O ATOM 154 OD2 ASP A 11 2.592 -7.569 0.982 1.00 0.00 O ATOM 0 H ASP A 11 1.368 -3.488 -0.250 1.00 0.00 H new ATOM 0 HA ASP A 11 3.887 -4.846 0.684 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.428 -5.423 -1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.862 -6.412 -1.236 1.00 0.00 H new ATOM 159 N HIS A 12 3.434 -3.611 -2.329 1.00 0.00 N ATOM 160 CA HIS A 12 4.217 -3.151 -3.513 1.00 0.00 C ATOM 161 C HIS A 12 4.795 -1.752 -3.276 1.00 0.00 C ATOM 162 O HIS A 12 5.430 -1.182 -4.140 1.00 0.00 O ATOM 163 CB HIS A 12 3.213 -3.121 -4.664 1.00 0.00 C ATOM 164 CG HIS A 12 3.127 -4.485 -5.294 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.541 -4.725 -6.595 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.675 -5.690 -4.816 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.331 -6.029 -6.854 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.805 -6.664 -5.803 1.00 0.00 N ATOM 0 H HIS A 12 2.424 -3.492 -2.403 1.00 0.00 H new ATOM 0 HA HIS A 12 5.063 -3.807 -3.718 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.233 -2.816 -4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.518 -2.385 -5.407 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.279 -5.857 -3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.560 -6.504 -7.797 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.553 -7.650 -5.737 1.00 0.00 H new ATOM 176 N SER A 13 4.579 -1.191 -2.118 1.00 0.00 N ATOM 177 CA SER A 13 5.121 0.172 -1.848 1.00 0.00 C ATOM 178 C SER A 13 5.432 0.338 -0.359 1.00 0.00 C ATOM 179 O SER A 13 5.205 -0.553 0.436 1.00 0.00 O ATOM 180 CB SER A 13 4.016 1.139 -2.276 1.00 0.00 C ATOM 181 OG SER A 13 2.876 0.402 -2.701 1.00 0.00 O ATOM 0 H SER A 13 4.055 -1.613 -1.352 1.00 0.00 H new ATOM 0 HA SER A 13 6.050 0.354 -2.387 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.750 1.794 -1.446 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.371 1.778 -3.085 1.00 0.00 H new ATOM 0 HG SER A 13 2.132 1.018 -2.868 1.00 0.00 H new ATOM 187 N ARG A 14 5.951 1.473 0.023 1.00 0.00 N ATOM 188 CA ARG A 14 6.277 1.696 1.460 1.00 0.00 C ATOM 189 C ARG A 14 5.664 3.013 1.943 1.00 0.00 C ATOM 190 O ARG A 14 5.916 3.457 3.046 1.00 0.00 O ATOM 191 CB ARG A 14 7.802 1.756 1.520 1.00 0.00 C ATOM 192 CG ARG A 14 8.330 2.622 0.377 1.00 0.00 C ATOM 193 CD ARG A 14 9.858 2.619 0.407 1.00 0.00 C ATOM 194 NE ARG A 14 10.271 2.538 -1.022 1.00 0.00 N ATOM 195 CZ ARG A 14 11.508 2.256 -1.333 1.00 0.00 C ATOM 196 NH1 ARG A 14 12.393 2.056 -0.393 1.00 0.00 N ATOM 197 NH2 ARG A 14 11.861 2.174 -2.587 1.00 0.00 N ATOM 0 H ARG A 14 6.163 2.255 -0.597 1.00 0.00 H new ATOM 0 HA ARG A 14 5.879 0.909 2.100 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.122 2.167 2.478 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.218 0.751 1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.973 2.240 -0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.955 3.641 0.474 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.245 3.522 0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.240 1.772 0.977 1.00 0.00 H new ATOM 0 HE ARG A 14 9.586 2.703 -1.760 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.119 2.120 0.587 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.358 1.836 -0.640 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.171 2.330 -3.322 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.826 1.954 -2.832 1.00 0.00 H new ATOM 211 N CYS A 15 4.857 3.637 1.129 1.00 0.00 N ATOM 212 CA CYS A 15 4.226 4.921 1.548 1.00 0.00 C ATOM 213 C CYS A 15 3.382 4.701 2.805 1.00 0.00 C ATOM 214 O CYS A 15 3.142 5.613 3.572 1.00 0.00 O ATOM 215 CB CYS A 15 3.338 5.331 0.372 1.00 0.00 C ATOM 216 SG CYS A 15 3.163 7.133 0.348 1.00 0.00 S ATOM 0 H CYS A 15 4.608 3.314 0.194 1.00 0.00 H new ATOM 0 HA CYS A 15 4.963 5.688 1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.774 4.985 -0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.359 4.861 0.461 1.00 0.00 H new ATOM 0 HG CYS A 15 2.410 7.483 -0.652 1.00 0.00 H new ATOM 221 N CYS A 16 2.931 3.496 3.022 1.00 0.00 N ATOM 222 CA CYS A 16 2.103 3.215 4.229 1.00 0.00 C ATOM 223 C CYS A 16 3.001 3.031 5.455 1.00 0.00 C ATOM 224 O CYS A 16 2.755 3.603 6.499 1.00 0.00 O ATOM 225 CB CYS A 16 1.358 1.918 3.905 1.00 0.00 C ATOM 226 SG CYS A 16 -0.151 1.830 4.900 1.00 0.00 S ATOM 0 H CYS A 16 3.100 2.694 2.415 1.00 0.00 H new ATOM 0 HA CYS A 16 1.417 4.030 4.460 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.110 1.883 2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.995 1.058 4.112 1.00 0.00 H new