USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 Single : A 1 GLY N :NH3+ -167:sc= -0.0198 (180deg=-0.185) USER MOD Single : A 4 SER OG : rot 95:sc= 1.1 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -59:sc= 0.706 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.012 5.341 -0.054 1.00 0.00 N ATOM 2 CA GLY A 1 -6.057 6.404 0.370 1.00 0.00 C ATOM 3 C GLY A 1 -4.635 5.842 0.491 1.00 0.00 C ATOM 4 O GLY A 1 -3.680 6.505 0.137 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.911 5.777 -0.342 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.611 4.814 -0.856 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.181 4.690 0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.070 7.220 -0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.371 6.821 1.327 1.00 0.00 H new ATOM 10 N CYS A 2 -4.546 4.631 0.986 1.00 0.00 N ATOM 11 CA CYS A 2 -3.249 3.936 1.172 1.00 0.00 C ATOM 12 C CYS A 2 -3.446 2.418 1.368 1.00 0.00 C ATOM 13 O CYS A 2 -3.603 1.701 0.398 1.00 0.00 O ATOM 14 CB CYS A 2 -2.522 4.549 2.400 1.00 0.00 C ATOM 15 SG CYS A 2 -0.996 3.749 2.960 1.00 0.00 S ATOM 0 H CYS A 2 -5.355 4.082 1.277 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.645 4.072 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.290 5.589 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.223 4.557 3.235 1.00 0.00 H new ATOM 20 N CYS A 3 -3.436 1.973 2.604 1.00 0.00 N ATOM 21 CA CYS A 3 -3.609 0.524 2.923 1.00 0.00 C ATOM 22 C CYS A 3 -5.041 0.148 3.348 1.00 0.00 C ATOM 23 O CYS A 3 -5.358 0.125 4.523 1.00 0.00 O ATOM 24 CB CYS A 3 -2.598 0.198 4.030 1.00 0.00 C ATOM 25 SG CYS A 3 -2.525 -1.517 4.599 1.00 0.00 S ATOM 0 H CYS A 3 -3.312 2.571 3.421 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.431 -0.065 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.606 0.480 3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.821 0.830 4.889 1.00 0.00 H new ATOM 30 N SER A 4 -5.868 -0.141 2.372 1.00 0.00 N ATOM 31 CA SER A 4 -7.279 -0.526 2.633 1.00 0.00 C ATOM 32 C SER A 4 -7.335 -1.832 3.448 1.00 0.00 C ATOM 33 O SER A 4 -8.041 -1.919 4.433 1.00 0.00 O ATOM 34 CB SER A 4 -7.994 -0.686 1.273 1.00 0.00 C ATOM 35 OG SER A 4 -7.287 -1.698 0.570 1.00 0.00 O ATOM 0 H SER A 4 -5.612 -0.124 1.385 1.00 0.00 H new ATOM 0 HA SER A 4 -7.780 0.244 3.219 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.038 -0.966 1.413 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.987 0.251 0.717 1.00 0.00 H new ATOM 0 HG SER A 4 -7.724 -2.563 0.715 1.00 0.00 H new ATOM 41 N TYR A 5 -6.577 -2.801 2.997 1.00 0.00 N ATOM 42 CA TYR A 5 -6.500 -4.134 3.659 1.00 0.00 C ATOM 43 C TYR A 5 -5.214 -4.167 4.517 1.00 0.00 C ATOM 44 O TYR A 5 -4.209 -3.649 4.075 1.00 0.00 O ATOM 45 CB TYR A 5 -6.448 -5.190 2.565 1.00 0.00 C ATOM 46 CG TYR A 5 -7.714 -5.124 1.690 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.947 -5.487 2.198 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.635 -4.695 0.378 1.00 0.00 C ATOM 49 CE1 TYR A 5 -10.077 -5.426 1.409 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.765 -4.634 -0.411 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.993 -4.998 0.099 1.00 0.00 C ATOM 52 OH TYR A 5 -11.124 -4.937 -0.689 1.00 0.00 O ATOM 0 H TYR A 5 -5.989 -2.716 2.168 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.360 -4.323 4.302 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.563 -5.038 1.947 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.359 -6.180 3.011 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.027 -5.821 3.222 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.679 -4.405 -0.033 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.034 -5.715 1.819 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.687 -4.299 -1.435 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.883 -4.614 -1.582 1.00 0.00 H new ATOM 62 N PRO A 6 -5.257 -4.757 5.695 1.00 0.00 N ATOM 63 CA PRO A 6 -4.169 -4.614 6.717 1.00 0.00 C ATOM 64 C PRO A 6 -2.717 -4.850 6.214 1.00 0.00 C ATOM 65 O PRO A 6 -1.891 -3.977 6.396 1.00 0.00 O ATOM 66 CB PRO A 6 -4.539 -5.586 7.854 1.00 0.00 C ATOM 67 CG PRO A 6 -5.907 -6.206 7.512 1.00 0.00 C ATOM 68 CD PRO A 6 -6.371 -5.639 6.161 1.00 0.00 C ATOM 0 HA PRO A 6 -4.131 -3.572 7.034 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.781 -6.363 7.955 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.585 -5.060 8.807 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.829 -7.292 7.461 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.634 -5.974 8.291 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.565 -6.438 5.445 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.298 -5.076 6.269 1.00 0.00 H new ATOM 76 N PRO A 7 -2.423 -5.982 5.608 1.00 0.00 N ATOM 77 CA PRO A 7 -1.017 -6.401 5.308 1.00 0.00 C ATOM 78 C PRO A 7 -0.443 -5.654 4.084 1.00 0.00 C ATOM 79 O PRO A 7 -0.569 -6.107 2.962 1.00 0.00 O ATOM 80 CB PRO A 7 -1.112 -7.903 5.100 1.00 0.00 C ATOM 81 CG PRO A 7 -2.524 -8.121 4.542 1.00 0.00 C ATOM 82 CD PRO A 7 -3.406 -7.003 5.131 1.00 0.00 C ATOM 0 HA PRO A 7 -0.323 -6.153 6.111 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.351 -8.257 4.405 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.966 -8.444 6.035 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.521 -8.079 3.453 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.904 -9.103 4.822 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.080 -6.589 4.381 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.026 -7.372 5.948 1.00 0.00 H new ATOM 90 N CYS A 8 0.168 -4.525 4.348 1.00 0.00 N ATOM 91 CA CYS A 8 0.779 -3.680 3.288 1.00 0.00 C ATOM 92 C CYS A 8 2.273 -3.427 3.518 1.00 0.00 C ATOM 93 O CYS A 8 2.876 -3.971 4.424 1.00 0.00 O ATOM 94 CB CYS A 8 0.041 -2.402 3.277 1.00 0.00 C ATOM 95 SG CYS A 8 -1.744 -2.452 2.990 1.00 0.00 S ATOM 0 H CYS A 8 0.269 -4.146 5.290 1.00 0.00 H new ATOM 0 HA CYS A 8 0.708 -4.197 2.331 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.211 -1.910 4.235 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.485 -1.767 2.510 1.00 0.00 H new ATOM 100 N PHE A 9 2.809 -2.593 2.661 1.00 0.00 N ATOM 101 CA PHE A 9 4.243 -2.217 2.721 1.00 0.00 C ATOM 102 C PHE A 9 4.574 -1.577 4.075 1.00 0.00 C ATOM 103 O PHE A 9 3.801 -0.805 4.606 1.00 0.00 O ATOM 104 CB PHE A 9 4.519 -1.249 1.555 1.00 0.00 C ATOM 105 CG PHE A 9 3.616 -0.003 1.613 1.00 0.00 C ATOM 106 CD1 PHE A 9 3.971 1.081 2.391 1.00 0.00 C ATOM 107 CD2 PHE A 9 2.439 0.051 0.888 1.00 0.00 C ATOM 108 CE1 PHE A 9 3.171 2.201 2.448 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.635 1.171 0.943 1.00 0.00 C ATOM 110 CZ PHE A 9 2.000 2.247 1.722 1.00 0.00 C ATOM 0 H PHE A 9 2.291 -2.148 1.903 1.00 0.00 H new ATOM 0 HA PHE A 9 4.878 -3.098 2.626 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.564 -0.941 1.580 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.362 -1.767 0.609 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.887 1.050 2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.148 -0.789 0.275 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.461 3.042 3.061 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.718 1.204 0.374 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.371 3.124 1.764 1.00 0.00 H new ATOM 120 N ALA A 10 5.724 -1.954 4.562 1.00 0.00 N ATOM 121 CA ALA A 10 6.277 -1.478 5.865 1.00 0.00 C ATOM 122 C ALA A 10 6.321 0.058 6.050 1.00 0.00 C ATOM 123 O ALA A 10 7.360 0.679 5.929 1.00 0.00 O ATOM 124 CB ALA A 10 7.689 -2.079 6.000 1.00 0.00 C ATOM 0 H ALA A 10 6.338 -2.611 4.080 1.00 0.00 H new ATOM 0 HA ALA A 10 5.599 -1.813 6.650 1.00 0.00 H new ATOM 0 HB1 ALA A 10 8.133 -1.756 6.942 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.624 -3.167 5.983 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.310 -1.739 5.171 1.00 0.00 H new ATOM 130 N THR A 11 5.160 0.595 6.344 1.00 0.00 N ATOM 131 CA THR A 11 4.927 2.064 6.577 1.00 0.00 C ATOM 132 C THR A 11 5.933 3.009 5.868 1.00 0.00 C ATOM 133 O THR A 11 6.549 3.873 6.462 1.00 0.00 O ATOM 134 CB THR A 11 4.919 2.267 8.138 1.00 0.00 C ATOM 135 OG1 THR A 11 4.678 3.651 8.356 1.00 0.00 O ATOM 136 CG2 THR A 11 6.279 1.972 8.812 1.00 0.00 C ATOM 0 H THR A 11 4.310 0.039 6.438 1.00 0.00 H new ATOM 0 HA THR A 11 3.977 2.347 6.125 1.00 0.00 H new ATOM 0 HB THR A 11 4.176 1.588 8.556 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.386 4.178 7.929 1.00 0.00 H new ATOM 0 HG21 THR A 11 6.195 2.134 9.887 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.562 0.937 8.622 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.040 2.637 8.403 1.00 0.00 H new ATOM 144 N ASN A 12 6.055 2.792 4.585 1.00 0.00 N ATOM 145 CA ASN A 12 6.973 3.599 3.732 1.00 0.00 C ATOM 146 C ASN A 12 6.338 4.978 3.447 1.00 0.00 C ATOM 147 O ASN A 12 5.125 5.067 3.403 1.00 0.00 O ATOM 148 CB ASN A 12 7.203 2.816 2.434 1.00 0.00 C ATOM 149 CG ASN A 12 7.886 1.477 2.753 1.00 0.00 C ATOM 150 OD1 ASN A 12 7.250 0.497 3.085 1.00 0.00 O ATOM 151 ND2 ASN A 12 9.185 1.399 2.662 1.00 0.00 N ATOM 0 H ASN A 12 5.542 2.069 4.081 1.00 0.00 H new ATOM 0 HA ASN A 12 7.927 3.772 4.231 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.252 2.640 1.931 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.822 3.398 1.751 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.659 0.520 2.869 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.727 2.217 2.384 1.00 0.00 H new ATOM 158 N PRO A 13 7.149 6.004 3.262 1.00 0.00 N ATOM 159 CA PRO A 13 6.669 7.413 3.093 1.00 0.00 C ATOM 160 C PRO A 13 5.456 7.516 2.158 1.00 0.00 C ATOM 161 O PRO A 13 4.455 8.112 2.507 1.00 0.00 O ATOM 162 CB PRO A 13 7.874 8.202 2.569 1.00 0.00 C ATOM 163 CG PRO A 13 9.099 7.270 2.635 1.00 0.00 C ATOM 164 CD PRO A 13 8.641 5.913 3.196 1.00 0.00 C ATOM 0 HA PRO A 13 6.312 7.818 4.040 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.699 8.535 1.546 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.039 9.096 3.171 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.535 7.144 1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.872 7.703 3.270 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.958 5.093 2.552 1.00 0.00 H new ATOM 0 HD3 PRO A 13 9.069 5.729 4.181 1.00 0.00 H new ATOM 172 N ASP A 14 5.591 6.925 0.999 1.00 0.00 N ATOM 173 CA ASP A 14 4.480 6.947 -0.001 1.00 0.00 C ATOM 174 C ASP A 14 3.304 6.144 0.576 1.00 0.00 C ATOM 175 O ASP A 14 3.405 4.947 0.769 1.00 0.00 O ATOM 176 CB ASP A 14 4.991 6.322 -1.311 1.00 0.00 C ATOM 177 CG ASP A 14 3.859 6.324 -2.355 1.00 0.00 C ATOM 178 OD1 ASP A 14 3.715 7.349 -3.002 1.00 0.00 O ATOM 179 OD2 ASP A 14 3.202 5.300 -2.447 1.00 0.00 O ATOM 0 H ASP A 14 6.428 6.425 0.700 1.00 0.00 H new ATOM 0 HA ASP A 14 4.146 7.964 -0.209 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.847 6.884 -1.685 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.333 5.303 -1.131 1.00 0.00 H new ATOM 184 N CYS A 15 2.227 6.845 0.829 1.00 0.00 N ATOM 185 CA CYS A 15 0.995 6.235 1.398 1.00 0.00 C ATOM 186 C CYS A 15 -0.175 7.225 1.336 1.00 0.00 C ATOM 187 O CYS A 15 -0.322 8.103 2.162 1.00 0.00 O ATOM 188 CB CYS A 15 1.309 5.820 2.857 1.00 0.00 C ATOM 189 SG CYS A 15 0.019 5.183 3.956 1.00 0.00 S ATOM 0 H CYS A 15 2.153 7.848 0.657 1.00 0.00 H new ATOM 0 HA CYS A 15 0.697 5.360 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.089 5.060 2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.742 6.691 3.348 1.00 0.00 H new HETATM 194 N NH2 A 16 -1.037 7.115 0.362 1.00 0.00 N TER 197 NH2 A 16