USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 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 Single : A 7 ASN : amide:sc= -0.26 K(o=-0.26,f=-3.3!) USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -11.227 -4.640 -0.584 1.00 0.00 N ATOM 11 CA CYS A 2 -9.832 -4.170 -0.315 1.00 0.00 C ATOM 12 C CYS A 2 -8.927 -4.537 -1.496 1.00 0.00 C ATOM 13 O CYS A 2 -9.245 -5.417 -2.276 1.00 0.00 O ATOM 14 CB CYS A 2 -9.392 -4.906 0.956 1.00 0.00 C ATOM 15 SG CYS A 2 -10.133 -4.101 2.401 1.00 0.00 S ATOM 0 HA CYS A 2 -9.775 -3.089 -0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.699 -5.951 0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.305 -4.897 1.038 1.00 0.00 H new ATOM 20 N ARG A 3 -7.808 -3.870 -1.640 1.00 0.00 N ATOM 21 CA ARG A 3 -6.892 -4.185 -2.782 1.00 0.00 C ATOM 22 C ARG A 3 -5.430 -4.137 -2.324 1.00 0.00 C ATOM 23 O ARG A 3 -5.093 -3.464 -1.370 1.00 0.00 O ATOM 24 CB ARG A 3 -7.165 -3.097 -3.827 1.00 0.00 C ATOM 25 CG ARG A 3 -7.313 -3.740 -5.202 1.00 0.00 C ATOM 26 CD ARG A 3 -6.917 -2.733 -6.286 1.00 0.00 C ATOM 27 NE ARG A 3 -8.122 -1.874 -6.503 1.00 0.00 N ATOM 28 CZ ARG A 3 -9.008 -2.180 -7.429 1.00 0.00 C ATOM 29 NH1 ARG A 3 -8.918 -3.298 -8.114 1.00 0.00 N ATOM 30 NH2 ARG A 3 -10.002 -1.370 -7.653 1.00 0.00 N ATOM 0 H ARG A 3 -7.490 -3.125 -1.020 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.064 -5.185 -3.181 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.072 -2.550 -3.570 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.349 -2.374 -3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.684 -4.628 -5.269 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.342 -4.066 -5.353 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.062 -2.135 -5.971 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.628 -3.242 -7.206 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.259 -1.043 -5.928 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.152 -3.947 -7.933 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.614 -3.517 -8.827 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.089 -0.508 -7.114 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.694 -1.597 -8.367 1.00 0.00 H new ATOM 44 N PHE A 4 -4.557 -4.834 -3.003 1.00 0.00 N ATOM 45 CA PHE A 4 -3.114 -4.820 -2.614 1.00 0.00 C ATOM 46 C PHE A 4 -2.418 -3.610 -3.256 1.00 0.00 C ATOM 47 O PHE A 4 -2.675 -3.267 -4.394 1.00 0.00 O ATOM 48 CB PHE A 4 -2.542 -6.130 -3.173 1.00 0.00 C ATOM 49 CG PHE A 4 -1.481 -6.681 -2.242 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.778 -6.915 -0.892 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.200 -6.962 -2.733 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.797 -7.425 -0.036 1.00 0.00 C ATOM 53 CE2 PHE A 4 0.782 -7.473 -1.875 1.00 0.00 C ATOM 54 CZ PHE A 4 0.484 -7.704 -0.526 1.00 0.00 C ATOM 0 H PHE A 4 -4.781 -5.414 -3.812 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.969 -4.742 -1.536 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.342 -6.860 -3.297 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.114 -5.956 -4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.766 -6.701 -0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.031 -6.785 -3.773 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.028 -7.604 1.004 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.770 -7.689 -2.254 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.242 -8.097 0.135 1.00 0.00 H new ATOM 64 N CYS A 5 -1.548 -2.956 -2.534 1.00 0.00 N ATOM 65 CA CYS A 5 -0.845 -1.764 -3.111 1.00 0.00 C ATOM 66 C CYS A 5 0.649 -1.819 -2.791 1.00 0.00 C ATOM 67 O CYS A 5 1.052 -2.359 -1.781 1.00 0.00 O ATOM 68 CB CYS A 5 -1.494 -0.549 -2.439 1.00 0.00 C ATOM 69 SG CYS A 5 -1.532 -0.788 -0.642 1.00 0.00 S ATOM 0 H CYS A 5 -1.292 -3.190 -1.575 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.934 -1.724 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.935 0.355 -2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.506 -0.410 -2.818 1.00 0.00 H new ATOM 74 N CYS A 6 1.476 -1.254 -3.634 1.00 0.00 N ATOM 75 CA CYS A 6 2.947 -1.264 -3.365 1.00 0.00 C ATOM 76 C CYS A 6 3.492 0.167 -3.372 1.00 0.00 C ATOM 77 O CYS A 6 4.537 0.445 -3.926 1.00 0.00 O ATOM 78 CB CYS A 6 3.562 -2.088 -4.500 1.00 0.00 C ATOM 79 SG CYS A 6 2.793 -3.731 -4.538 1.00 0.00 S ATOM 0 H CYS A 6 1.197 -0.786 -4.496 1.00 0.00 H new ATOM 0 HA CYS A 6 3.185 -1.689 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.412 -1.582 -5.454 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.638 -2.181 -4.354 1.00 0.00 H new ATOM 84 N ASN A 7 2.782 1.077 -2.750 1.00 0.00 N ATOM 85 CA ASN A 7 3.232 2.505 -2.695 1.00 0.00 C ATOM 86 C ASN A 7 2.199 3.343 -1.934 1.00 0.00 C ATOM 87 O ASN A 7 1.165 3.698 -2.471 1.00 0.00 O ATOM 88 CB ASN A 7 3.334 2.979 -4.153 1.00 0.00 C ATOM 89 CG ASN A 7 4.657 3.728 -4.363 1.00 0.00 C ATOM 90 OD1 ASN A 7 5.450 3.869 -3.449 1.00 0.00 O ATOM 91 ND2 ASN A 7 4.933 4.219 -5.535 1.00 0.00 N ATOM 0 H ASN A 7 1.900 0.890 -2.273 1.00 0.00 H new ATOM 0 HA ASN A 7 4.187 2.608 -2.180 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.278 2.125 -4.828 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.494 3.631 -4.393 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.809 4.719 -5.685 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.273 4.104 -6.304 1.00 0.00 H new ATOM 98 N CYS A 8 2.461 3.649 -0.692 1.00 0.00 N ATOM 99 CA CYS A 8 1.484 4.463 0.105 1.00 0.00 C ATOM 100 C CYS A 8 2.180 5.579 0.860 1.00 0.00 C ATOM 101 O CYS A 8 1.654 6.666 1.008 1.00 0.00 O ATOM 102 CB CYS A 8 0.870 3.503 1.140 1.00 0.00 C ATOM 103 SG CYS A 8 1.905 3.435 2.655 1.00 0.00 S ATOM 0 H CYS A 8 3.306 3.374 -0.191 1.00 0.00 H new ATOM 0 HA CYS A 8 0.745 4.910 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.137 3.832 1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.780 2.506 0.710 1.00 0.00 H new ATOM 108 N CYS A 9 3.315 5.280 1.421 1.00 0.00 N ATOM 109 CA CYS A 9 4.006 6.267 2.269 1.00 0.00 C ATOM 110 C CYS A 9 5.523 6.032 2.212 1.00 0.00 C ATOM 111 O CYS A 9 5.959 4.950 1.857 1.00 0.00 O ATOM 112 CB CYS A 9 3.446 5.951 3.669 1.00 0.00 C ATOM 113 SG CYS A 9 1.745 5.265 3.548 1.00 0.00 S ATOM 0 H CYS A 9 3.793 4.384 1.323 1.00 0.00 H new ATOM 0 HA CYS A 9 3.850 7.304 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.097 5.237 4.174 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.436 6.857 4.275 1.00 0.00 H new ATOM 118 N PRO A 10 6.284 7.044 2.568 1.00 0.00 N ATOM 119 CA PRO A 10 7.771 6.926 2.556 1.00 0.00 C ATOM 120 C PRO A 10 8.257 5.980 3.669 1.00 0.00 C ATOM 121 O PRO A 10 8.971 6.376 4.575 1.00 0.00 O ATOM 122 CB PRO A 10 8.245 8.362 2.791 1.00 0.00 C ATOM 123 CG PRO A 10 7.111 9.032 3.498 1.00 0.00 C ATOM 124 CD PRO A 10 5.845 8.378 3.013 1.00 0.00 C ATOM 0 HA PRO A 10 8.160 6.504 1.629 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.154 8.384 3.393 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.474 8.861 1.849 1.00 0.00 H new ATOM 0 HG2 PRO A 10 7.212 8.924 4.578 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.100 10.101 3.284 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.101 8.310 3.807 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.391 8.942 2.198 1.00 0.00 H new ATOM 132 N ASN A 11 7.870 4.733 3.603 1.00 0.00 N ATOM 133 CA ASN A 11 8.293 3.744 4.641 1.00 0.00 C ATOM 134 C ASN A 11 8.123 2.314 4.109 1.00 0.00 C ATOM 135 O ASN A 11 9.031 1.507 4.171 1.00 0.00 O ATOM 136 CB ASN A 11 7.364 3.995 5.836 1.00 0.00 C ATOM 137 CG ASN A 11 7.612 2.933 6.909 1.00 0.00 C ATOM 138 OD1 ASN A 11 6.961 1.910 6.922 1.00 0.00 O ATOM 139 ND2 ASN A 11 8.522 3.134 7.817 1.00 0.00 N ATOM 0 H ASN A 11 7.273 4.353 2.868 1.00 0.00 H new ATOM 0 HA ASN A 11 9.342 3.856 4.916 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.542 4.989 6.246 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.323 3.965 5.513 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.687 2.432 8.538 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.071 3.994 7.808 1.00 0.00 H new ATOM 146 N MET A 12 6.964 1.995 3.586 1.00 0.00 N ATOM 147 CA MET A 12 6.728 0.621 3.052 1.00 0.00 C ATOM 148 C MET A 12 7.194 0.522 1.597 1.00 0.00 C ATOM 149 O MET A 12 6.399 0.600 0.678 1.00 0.00 O ATOM 150 CB MET A 12 5.211 0.409 3.139 1.00 0.00 C ATOM 151 CG MET A 12 4.824 0.015 4.568 1.00 0.00 C ATOM 152 SD MET A 12 3.141 -0.653 4.572 1.00 0.00 S ATOM 153 CE MET A 12 3.494 -2.160 5.515 1.00 0.00 C ATOM 0 H MET A 12 6.170 2.630 3.507 1.00 0.00 H new ATOM 0 HA MET A 12 7.280 -0.132 3.614 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.690 1.321 2.850 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.903 -0.369 2.441 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.523 -0.727 4.954 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.885 0.882 5.225 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.576 -2.735 5.638 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.230 -2.760 4.980 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.888 -1.892 6.495 1.00 0.00 H new ATOM 163 N SER A 13 8.468 0.337 1.374 1.00 0.00 N ATOM 164 CA SER A 13 8.966 0.216 -0.031 1.00 0.00 C ATOM 165 C SER A 13 8.706 -1.208 -0.550 1.00 0.00 C ATOM 166 O SER A 13 9.600 -1.882 -1.028 1.00 0.00 O ATOM 167 CB SER A 13 10.468 0.512 0.038 1.00 0.00 C ATOM 168 OG SER A 13 10.720 1.783 -0.560 1.00 0.00 O ATOM 0 H SER A 13 9.183 0.265 2.098 1.00 0.00 H new ATOM 0 HA SER A 13 8.463 0.902 -0.712 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.805 0.511 1.075 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.029 -0.266 -0.480 1.00 0.00 H new ATOM 0 HG SER A 13 11.679 1.980 -0.518 1.00 0.00 H new ATOM 174 N GLY A 14 7.484 -1.663 -0.462 1.00 0.00 N ATOM 175 CA GLY A 14 7.149 -3.035 -0.944 1.00 0.00 C ATOM 176 C GLY A 14 5.663 -3.094 -1.298 1.00 0.00 C ATOM 177 O GLY A 14 5.164 -2.263 -2.029 1.00 0.00 O ATOM 0 H GLY A 14 6.699 -1.140 -0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.753 -3.285 -1.816 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.381 -3.771 -0.174 1.00 0.00 H new ATOM 181 N CYS A 15 4.950 -4.059 -0.781 1.00 0.00 N ATOM 182 CA CYS A 15 3.489 -4.163 -1.088 1.00 0.00 C ATOM 183 C CYS A 15 2.694 -4.420 0.198 1.00 0.00 C ATOM 184 O CYS A 15 3.178 -5.044 1.122 1.00 0.00 O ATOM 185 CB CYS A 15 3.367 -5.353 -2.044 1.00 0.00 C ATOM 186 SG CYS A 15 4.136 -4.940 -3.633 1.00 0.00 S ATOM 0 H CYS A 15 5.314 -4.781 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 15 3.093 -3.247 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.850 -6.230 -1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.317 -5.607 -2.192 1.00 0.00 H new ATOM 191 N GLY A 16 1.481 -3.938 0.266 1.00 0.00 N ATOM 192 CA GLY A 16 0.654 -4.149 1.488 1.00 0.00 C ATOM 193 C GLY A 16 -0.832 -4.151 1.114 1.00 0.00 C ATOM 194 O GLY A 16 -1.201 -3.912 -0.026 1.00 0.00 O ATOM 0 H GLY A 16 1.027 -3.405 -0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.921 -5.094 1.960 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.855 -3.362 2.215 1.00 0.00 H new ATOM 198 N VAL A 17 -1.692 -4.420 2.065 1.00 0.00 N ATOM 199 CA VAL A 17 -3.157 -4.440 1.771 1.00 0.00 C ATOM 200 C VAL A 17 -3.729 -3.018 1.878 1.00 0.00 C ATOM 201 O VAL A 17 -3.521 -2.328 2.859 1.00 0.00 O ATOM 202 CB VAL A 17 -3.778 -5.357 2.837 1.00 0.00 C ATOM 203 CG1 VAL A 17 -5.274 -5.535 2.562 1.00 0.00 C ATOM 204 CG2 VAL A 17 -3.099 -6.731 2.803 1.00 0.00 C ATOM 0 H VAL A 17 -1.442 -4.627 3.032 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.371 -4.799 0.764 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.636 -4.902 3.817 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.708 -6.186 3.321 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.767 -4.564 2.591 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.412 -5.983 1.578 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.544 -7.376 3.561 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.235 -7.180 1.819 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.034 -6.616 3.005 1.00 0.00 H new ATOM 214 N CYS A 18 -4.447 -2.577 0.879 1.00 0.00 N ATOM 215 CA CYS A 18 -5.034 -1.207 0.919 1.00 0.00 C ATOM 216 C CYS A 18 -6.563 -1.292 0.917 1.00 0.00 C ATOM 217 O CYS A 18 -7.161 -1.834 0.005 1.00 0.00 O ATOM 218 CB CYS A 18 -4.536 -0.519 -0.359 1.00 0.00 C ATOM 219 SG CYS A 18 -3.024 0.412 0.004 1.00 0.00 S ATOM 0 H CYS A 18 -4.653 -3.110 0.034 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.742 -0.659 1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.341 -1.262 -1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.304 0.151 -0.747 1.00 0.00 H new ATOM 224 N CYS A 19 -7.207 -0.760 1.924 1.00 0.00 N ATOM 225 CA CYS A 19 -8.703 -0.807 1.964 1.00 0.00 C ATOM 226 C CYS A 19 -9.292 0.611 1.828 1.00 0.00 C ATOM 227 O CYS A 19 -10.493 0.789 1.827 1.00 0.00 O ATOM 228 CB CYS A 19 -9.056 -1.419 3.323 1.00 0.00 C ATOM 229 SG CYS A 19 -8.597 -3.173 3.327 1.00 0.00 S ATOM 0 H CYS A 19 -6.765 -0.296 2.718 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.114 -1.394 1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.531 -0.892 4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.123 -1.310 3.518 1.00 0.00 H new