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 Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 79:sc= 0.201 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.135 F(o=-1.4,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.244 6.427 0.328 1.00 0.00 N ATOM 2 CA GLY A 1 -6.186 5.674 -0.545 1.00 0.00 C ATOM 3 C GLY A 1 -5.807 4.194 -0.525 1.00 0.00 C ATOM 4 O GLY A 1 -6.358 3.423 0.241 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.495 7.436 0.320 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.305 6.063 1.300 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.273 6.309 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.210 5.805 -0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.145 6.059 -1.564 1.00 0.00 H new ATOM 10 N CYS A 2 -4.869 3.843 -1.372 1.00 0.00 N ATOM 11 CA CYS A 2 -4.401 2.424 -1.454 1.00 0.00 C ATOM 12 C CYS A 2 -3.731 2.156 -0.095 1.00 0.00 C ATOM 13 O CYS A 2 -4.020 1.174 0.551 1.00 0.00 O ATOM 14 CB CYS A 2 -3.406 2.311 -2.621 1.00 0.00 C ATOM 15 SG CYS A 2 -2.803 0.687 -3.155 1.00 0.00 S ATOM 0 H CYS A 2 -4.404 4.484 -2.015 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.195 1.701 -1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.869 2.784 -3.487 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.533 2.909 -2.360 1.00 0.00 H new ATOM 20 N CYS A 3 -2.856 3.050 0.301 1.00 0.00 N ATOM 21 CA CYS A 3 -2.130 2.925 1.613 1.00 0.00 C ATOM 22 C CYS A 3 -3.144 2.776 2.764 1.00 0.00 C ATOM 23 O CYS A 3 -2.856 2.171 3.778 1.00 0.00 O ATOM 24 CB CYS A 3 -1.292 4.190 1.817 1.00 0.00 C ATOM 25 SG CYS A 3 -0.401 4.455 3.372 1.00 0.00 S ATOM 0 H CYS A 3 -2.607 3.879 -0.239 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.487 2.045 1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.556 4.223 1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.956 5.043 1.676 1.00 0.00 H new ATOM 30 N SER A 4 -4.304 3.344 2.542 1.00 0.00 N ATOM 31 CA SER A 4 -5.418 3.308 3.540 1.00 0.00 C ATOM 32 C SER A 4 -6.335 2.104 3.254 1.00 0.00 C ATOM 33 O SER A 4 -7.501 2.106 3.600 1.00 0.00 O ATOM 34 CB SER A 4 -6.203 4.629 3.430 1.00 0.00 C ATOM 35 OG SER A 4 -5.236 5.630 3.715 1.00 0.00 O ATOM 0 H SER A 4 -4.531 3.846 1.684 1.00 0.00 H new ATOM 0 HA SER A 4 -5.024 3.199 4.550 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.629 4.758 2.435 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.031 4.661 4.138 1.00 0.00 H new ATOM 0 HG SER A 4 -5.656 6.514 3.664 1.00 0.00 H new ATOM 41 N TYR A 5 -5.761 1.111 2.624 1.00 0.00 N ATOM 42 CA TYR A 5 -6.505 -0.137 2.266 1.00 0.00 C ATOM 43 C TYR A 5 -5.583 -1.313 2.664 1.00 0.00 C ATOM 44 O TYR A 5 -4.508 -1.436 2.110 1.00 0.00 O ATOM 45 CB TYR A 5 -6.781 -0.129 0.737 1.00 0.00 C ATOM 46 CG TYR A 5 -7.699 -1.290 0.310 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.900 -1.526 0.957 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.340 -2.115 -0.738 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.721 -2.562 0.564 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.163 -3.151 -1.130 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.358 -3.382 -0.482 1.00 0.00 C ATOM 52 OH TYR A 5 -10.179 -4.418 -0.875 1.00 0.00 O ATOM 0 H TYR A 5 -4.783 1.113 2.335 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.464 -0.219 2.777 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.241 0.819 0.457 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.836 -0.197 0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.197 -0.892 1.779 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.407 -1.948 -1.255 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.655 -2.732 1.080 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.868 -3.787 -1.952 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.769 -4.893 -1.628 1.00 0.00 H new ATOM 62 N PRO A 6 -6.005 -2.145 3.596 1.00 0.00 N ATOM 63 CA PRO A 6 -5.104 -3.137 4.258 1.00 0.00 C ATOM 64 C PRO A 6 -4.251 -4.011 3.309 1.00 0.00 C ATOM 65 O PRO A 6 -3.063 -4.107 3.546 1.00 0.00 O ATOM 66 CB PRO A 6 -6.013 -4.000 5.145 1.00 0.00 C ATOM 67 CG PRO A 6 -7.437 -3.430 5.051 1.00 0.00 C ATOM 68 CD PRO A 6 -7.405 -2.214 4.113 1.00 0.00 C ATOM 0 HA PRO A 6 -4.347 -2.592 4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.995 -5.039 4.815 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.664 -3.987 6.177 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.125 -4.185 4.671 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.796 -3.140 6.038 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.119 -2.329 3.298 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.672 -1.301 4.645 1.00 0.00 H new ATOM 76 N PRO A 7 -4.818 -4.622 2.285 1.00 0.00 N ATOM 77 CA PRO A 7 -4.035 -5.508 1.371 1.00 0.00 C ATOM 78 C PRO A 7 -2.978 -4.698 0.610 1.00 0.00 C ATOM 79 O PRO A 7 -1.908 -5.200 0.325 1.00 0.00 O ATOM 80 CB PRO A 7 -5.054 -6.151 0.452 1.00 0.00 C ATOM 81 CG PRO A 7 -6.330 -5.332 0.570 1.00 0.00 C ATOM 82 CD PRO A 7 -6.255 -4.535 1.884 1.00 0.00 C ATOM 0 HA PRO A 7 -3.478 -6.274 1.911 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.695 -6.161 -0.577 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.232 -7.188 0.737 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.432 -4.658 -0.281 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.204 -5.983 0.567 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.566 -3.500 1.740 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.907 -4.961 2.646 1.00 0.00 H new ATOM 90 N CYS A 8 -3.306 -3.465 0.302 1.00 0.00 N ATOM 91 CA CYS A 8 -2.330 -2.602 -0.434 1.00 0.00 C ATOM 92 C CYS A 8 -1.147 -2.342 0.500 1.00 0.00 C ATOM 93 O CYS A 8 0.002 -2.397 0.105 1.00 0.00 O ATOM 94 CB CYS A 8 -2.930 -1.255 -0.785 1.00 0.00 C ATOM 95 SG CYS A 8 -1.793 -0.097 -1.592 1.00 0.00 S ATOM 0 H CYS A 8 -4.198 -3.023 0.526 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.040 -3.111 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.787 -1.415 -1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.308 -0.794 0.127 1.00 0.00 H new ATOM 100 N PHE A 9 -1.498 -2.064 1.731 1.00 0.00 N ATOM 101 CA PHE A 9 -0.473 -1.784 2.770 1.00 0.00 C ATOM 102 C PHE A 9 0.303 -3.075 3.072 1.00 0.00 C ATOM 103 O PHE A 9 1.458 -3.026 3.447 1.00 0.00 O ATOM 104 CB PHE A 9 -1.181 -1.267 4.037 1.00 0.00 C ATOM 105 CG PHE A 9 -0.095 -0.824 5.029 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.643 0.309 4.752 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.172 -1.534 6.186 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.628 0.725 5.612 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.165 -1.113 7.050 1.00 0.00 C ATOM 110 CZ PHE A 9 1.893 0.022 6.758 1.00 0.00 C ATOM 0 H PHE A 9 -2.463 -2.020 2.059 1.00 0.00 H new ATOM 0 HA PHE A 9 0.230 -1.028 2.421 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.840 -0.434 3.794 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.803 -2.048 4.474 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.444 0.872 3.852 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.399 -2.422 6.415 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.199 1.613 5.384 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.371 -1.671 7.952 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.669 0.355 7.431 1.00 0.00 H new ATOM 120 N ALA A 10 -0.357 -4.195 2.895 1.00 0.00 N ATOM 121 CA ALA A 10 0.297 -5.515 3.155 1.00 0.00 C ATOM 122 C ALA A 10 1.411 -5.733 2.119 1.00 0.00 C ATOM 123 O ALA A 10 2.314 -6.519 2.330 1.00 0.00 O ATOM 124 CB ALA A 10 -0.751 -6.629 3.042 1.00 0.00 C ATOM 0 H ALA A 10 -1.326 -4.251 2.580 1.00 0.00 H new ATOM 0 HA ALA A 10 0.727 -5.530 4.156 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.279 -7.593 3.231 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.540 -6.462 3.775 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.180 -6.625 2.040 1.00 0.00 H new ATOM 130 N THR A 11 1.297 -5.013 1.029 1.00 0.00 N ATOM 131 CA THR A 11 2.298 -5.104 -0.075 1.00 0.00 C ATOM 132 C THR A 11 3.399 -4.073 0.216 1.00 0.00 C ATOM 133 O THR A 11 4.531 -4.257 -0.187 1.00 0.00 O ATOM 134 CB THR A 11 1.602 -4.785 -1.414 1.00 0.00 C ATOM 135 OG1 THR A 11 0.562 -5.747 -1.510 1.00 0.00 O ATOM 136 CG2 THR A 11 2.517 -5.092 -2.615 1.00 0.00 C ATOM 0 H THR A 11 0.537 -4.354 0.857 1.00 0.00 H new ATOM 0 HA THR A 11 2.729 -6.103 -0.140 1.00 0.00 H new ATOM 0 HB THR A 11 1.300 -3.738 -1.434 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.194 -5.468 -0.953 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.993 -4.855 -3.541 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.423 -4.489 -2.546 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.783 -6.149 -2.609 1.00 0.00 H new ATOM 144 N ASN A 12 3.027 -3.021 0.910 1.00 0.00 N ATOM 145 CA ASN A 12 4.000 -1.949 1.263 1.00 0.00 C ATOM 146 C ASN A 12 3.724 -1.520 2.722 1.00 0.00 C ATOM 147 O ASN A 12 3.131 -0.486 2.975 1.00 0.00 O ATOM 148 CB ASN A 12 3.798 -0.783 0.290 1.00 0.00 C ATOM 149 CG ASN A 12 4.836 0.311 0.590 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.528 1.269 1.419 1.00 0.00 O flip ATOM 151 ND2 ASN A 12 5.935 0.301 0.074 1.00 0.00 N flip ATOM 0 H ASN A 12 2.078 -2.863 1.248 1.00 0.00 H new ATOM 0 HA ASN A 12 5.032 -2.291 1.186 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.904 -1.129 -0.738 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.790 -0.381 0.389 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.186 -0.444 -0.576 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.607 1.037 0.291 1.00 0.00 H new ATOM 158 N PRO A 13 4.164 -2.333 3.659 1.00 0.00 N ATOM 159 CA PRO A 13 4.074 -1.998 5.110 1.00 0.00 C ATOM 160 C PRO A 13 4.930 -0.760 5.439 1.00 0.00 C ATOM 161 O PRO A 13 4.961 -0.296 6.562 1.00 0.00 O ATOM 162 CB PRO A 13 4.543 -3.248 5.857 1.00 0.00 C ATOM 163 CG PRO A 13 5.035 -4.260 4.807 1.00 0.00 C ATOM 164 CD PRO A 13 4.797 -3.664 3.412 1.00 0.00 C ATOM 0 HA PRO A 13 3.059 -1.736 5.408 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.343 -3.000 6.554 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.728 -3.671 6.445 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.094 -4.473 4.953 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.502 -5.205 4.912 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.733 -3.559 2.863 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.148 -4.305 2.815 1.00 0.00 H new ATOM 172 N ASP A 14 5.600 -0.272 4.426 1.00 0.00 N ATOM 173 CA ASP A 14 6.483 0.918 4.549 1.00 0.00 C ATOM 174 C ASP A 14 5.706 2.238 4.437 1.00 0.00 C ATOM 175 O ASP A 14 6.320 3.286 4.519 1.00 0.00 O ATOM 176 CB ASP A 14 7.539 0.833 3.438 1.00 0.00 C ATOM 177 CG ASP A 14 8.291 -0.504 3.559 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.784 -1.460 2.990 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.322 -0.498 4.212 1.00 0.00 O ATOM 0 H ASP A 14 5.567 -0.668 3.486 1.00 0.00 H new ATOM 0 HA ASP A 14 6.945 0.914 5.536 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.063 0.910 2.460 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.237 1.666 3.519 1.00 0.00 H new ATOM 184 N CYS A 15 4.402 2.183 4.262 1.00 0.00 N ATOM 185 CA CYS A 15 3.635 3.471 4.149 1.00 0.00 C ATOM 186 C CYS A 15 3.089 3.876 5.530 1.00 0.00 C ATOM 187 O CYS A 15 1.951 4.268 5.695 1.00 0.00 O ATOM 188 CB CYS A 15 2.463 3.299 3.136 1.00 0.00 C ATOM 189 SG CYS A 15 1.515 4.813 2.837 1.00 0.00 S ATOM 0 H CYS A 15 3.849 1.329 4.194 1.00 0.00 H new ATOM 0 HA CYS A 15 4.300 4.256 3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.866 2.942 2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.788 2.527 3.506 1.00 0.00 H new HETATM 194 N NH2 A 16 3.887 3.792 6.560 1.00 0.00 N TER 197 NH2 A 16