USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 1 CYS N :NH3+ -147:sc= 0.309 (180deg=0.033) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.239 16.779 -9.979 1.00 0.00 N ATOM 2 CA CYS A 1 5.007 18.029 -10.168 1.00 0.00 C ATOM 3 C CYS A 1 5.898 17.957 -11.435 1.00 0.00 C ATOM 4 O CYS A 1 6.614 16.975 -11.665 1.00 0.00 O ATOM 5 CB CYS A 1 5.828 18.354 -8.905 1.00 0.00 C ATOM 6 SG CYS A 1 6.915 16.991 -8.438 1.00 0.00 S ATOM 0 H1 CYS A 1 3.319 16.999 -9.547 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.088 16.322 -10.901 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.769 16.136 -9.356 1.00 0.00 H new ATOM 0 HA CYS A 1 4.302 18.845 -10.324 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.424 19.250 -9.080 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.152 18.578 -8.080 1.00 0.00 H new ATOM 13 N ALA A 2 5.860 19.036 -12.238 1.00 0.00 N ATOM 14 CA ALA A 2 6.652 19.150 -13.494 1.00 0.00 C ATOM 15 C ALA A 2 8.149 19.558 -13.332 1.00 0.00 C ATOM 16 O ALA A 2 8.985 19.046 -14.083 1.00 0.00 O ATOM 17 CB ALA A 2 5.925 20.131 -14.435 1.00 0.00 C ATOM 0 H ALA A 2 5.284 19.855 -12.043 1.00 0.00 H new ATOM 0 HA ALA A 2 6.706 18.143 -13.907 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.488 20.230 -15.363 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.927 19.752 -14.655 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.845 21.106 -13.953 1.00 0.00 H new ATOM 23 N ASN A 3 8.487 20.474 -12.399 1.00 0.00 N ATOM 24 CA ASN A 3 9.860 21.044 -12.268 1.00 0.00 C ATOM 25 C ASN A 3 10.909 20.031 -11.682 1.00 0.00 C ATOM 26 O ASN A 3 10.527 19.206 -10.843 1.00 0.00 O ATOM 27 CB ASN A 3 9.811 22.324 -11.384 1.00 0.00 C ATOM 28 CG ASN A 3 9.122 23.545 -12.029 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.677 24.198 -12.912 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.911 23.876 -11.606 1.00 0.00 N ATOM 0 H ASN A 3 7.825 20.842 -11.716 1.00 0.00 H new ATOM 0 HA ASN A 3 10.196 21.285 -13.277 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.294 22.084 -10.455 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.831 22.601 -11.118 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.430 24.678 -12.013 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.459 23.328 -10.874 1.00 0.00 H new ATOM 37 N PRO A 4 12.225 20.063 -12.061 1.00 0.00 N ATOM 38 CA PRO A 4 13.252 19.115 -11.539 1.00 0.00 C ATOM 39 C PRO A 4 13.613 19.184 -10.020 1.00 0.00 C ATOM 40 O PRO A 4 13.947 18.141 -9.452 1.00 0.00 O ATOM 41 CB PRO A 4 14.460 19.381 -12.460 1.00 0.00 C ATOM 42 CG PRO A 4 14.293 20.822 -12.943 1.00 0.00 C ATOM 43 CD PRO A 4 12.780 21.010 -13.052 1.00 0.00 C ATOM 0 HA PRO A 4 12.863 18.097 -11.569 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.400 19.253 -11.922 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.475 18.685 -13.299 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.732 21.530 -12.241 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.784 20.979 -13.904 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.489 22.036 -12.829 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.423 20.789 -14.058 1.00 0.00 H new ATOM 51 N ALA A 5 13.529 20.365 -9.368 1.00 0.00 N ATOM 52 CA ALA A 5 13.664 20.489 -7.894 1.00 0.00 C ATOM 53 C ALA A 5 12.288 20.228 -7.203 1.00 0.00 C ATOM 54 O ALA A 5 11.544 21.166 -6.895 1.00 0.00 O ATOM 55 CB ALA A 5 14.243 21.884 -7.580 1.00 0.00 C ATOM 0 H ALA A 5 13.367 21.254 -9.841 1.00 0.00 H new ATOM 0 HA ALA A 5 14.348 19.739 -7.497 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.351 21.999 -6.501 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.218 21.989 -8.056 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.569 22.652 -7.961 1.00 0.00 H new ATOM 61 N CYS A 6 11.948 18.938 -6.995 1.00 0.00 N ATOM 62 CA CYS A 6 10.638 18.512 -6.434 1.00 0.00 C ATOM 63 C CYS A 6 10.853 17.373 -5.396 1.00 0.00 C ATOM 64 O CYS A 6 10.672 17.620 -4.199 1.00 0.00 O ATOM 65 CB CYS A 6 9.662 18.162 -7.584 1.00 0.00 C ATOM 66 SG CYS A 6 8.094 17.562 -6.926 1.00 0.00 S ATOM 0 H CYS A 6 12.571 18.159 -7.210 1.00 0.00 H new ATOM 0 HA CYS A 6 10.167 19.327 -5.885 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.490 19.043 -8.203 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.107 17.403 -8.227 1.00 0.00 H new ATOM 71 N GLY A 7 11.230 16.152 -5.829 1.00 0.00 N ATOM 72 CA GLY A 7 11.458 15.018 -4.910 1.00 0.00 C ATOM 73 C GLY A 7 11.833 13.700 -5.628 1.00 0.00 C ATOM 74 O GLY A 7 11.901 13.617 -6.860 1.00 0.00 O ATOM 0 H GLY A 7 11.383 15.926 -6.812 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.254 15.281 -4.213 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.557 14.855 -4.318 1.00 0.00 H new ATOM 78 N ARG A 8 12.071 12.651 -4.817 1.00 0.00 N ATOM 79 CA ARG A 8 12.459 11.304 -5.321 1.00 0.00 C ATOM 80 C ARG A 8 11.167 10.467 -5.532 1.00 0.00 C ATOM 81 O ARG A 8 10.576 9.954 -4.575 1.00 0.00 O ATOM 82 CB ARG A 8 13.446 10.606 -4.344 1.00 0.00 C ATOM 83 CG ARG A 8 14.853 11.241 -4.267 1.00 0.00 C ATOM 84 CD ARG A 8 15.794 10.487 -3.310 1.00 0.00 C ATOM 85 NE ARG A 8 17.131 11.127 -3.265 1.00 0.00 N ATOM 86 CZ ARG A 8 18.159 10.692 -2.511 1.00 0.00 C ATOM 87 NH1 ARG A 8 18.099 9.629 -1.710 1.00 0.00 N ATOM 88 NH2 ARG A 8 19.297 11.361 -2.568 1.00 0.00 N ATOM 0 H ARG A 8 12.003 12.704 -3.801 1.00 0.00 H new ATOM 0 HA ARG A 8 12.982 11.400 -6.272 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.008 10.609 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.551 9.563 -4.642 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.294 11.259 -5.264 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.762 12.277 -3.940 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.362 10.468 -2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.894 9.451 -3.634 1.00 0.00 H new ATOM 0 HE ARG A 8 17.282 11.953 -3.844 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.236 9.090 -1.641 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.916 9.354 -1.165 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.377 12.180 -3.170 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.095 11.058 -2.010 1.00 0.00 H new ATOM 102 N HIS A 9 10.723 10.386 -6.800 1.00 0.00 N ATOM 103 CA HIS A 9 9.415 9.781 -7.171 1.00 0.00 C ATOM 104 C HIS A 9 9.605 8.870 -8.419 1.00 0.00 C ATOM 105 O HIS A 9 9.548 7.645 -8.274 1.00 0.00 O ATOM 106 CB HIS A 9 8.316 10.872 -7.349 1.00 0.00 C ATOM 107 CG HIS A 9 7.857 11.573 -6.066 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.070 10.987 -5.082 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.192 12.889 -5.694 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.009 12.017 -4.180 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.647 13.197 -4.460 1.00 0.00 N ATOM 0 H HIS A 9 11.253 10.735 -7.599 1.00 0.00 H new ATOM 0 HA HIS A 9 9.055 9.147 -6.361 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.690 11.628 -8.040 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.447 10.412 -7.820 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.790 13.563 -6.288 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.462 11.900 -3.256 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.704 14.057 -3.914 1.00 0.00 H new ATOM 120 N TYR A 10 9.835 9.443 -9.622 1.00 0.00 N ATOM 121 CA TYR A 10 10.014 8.666 -10.875 1.00 0.00 C ATOM 122 C TYR A 10 11.516 8.314 -11.090 1.00 0.00 C ATOM 123 O TYR A 10 12.386 9.192 -11.073 1.00 0.00 O ATOM 124 CB TYR A 10 9.418 9.488 -12.057 1.00 0.00 C ATOM 125 CG TYR A 10 9.483 8.795 -13.433 1.00 0.00 C ATOM 126 CD1 TYR A 10 8.634 7.723 -13.730 1.00 0.00 C ATOM 127 CD2 TYR A 10 10.447 9.185 -14.369 1.00 0.00 C ATOM 128 CE1 TYR A 10 8.755 7.046 -14.942 1.00 0.00 C ATOM 129 CE2 TYR A 10 10.566 8.509 -15.581 1.00 0.00 C ATOM 130 CZ TYR A 10 9.722 7.438 -15.866 1.00 0.00 C ATOM 131 OH TYR A 10 9.856 6.757 -17.050 1.00 0.00 O ATOM 0 H TYR A 10 9.902 10.452 -9.754 1.00 0.00 H new ATOM 0 HA TYR A 10 9.483 7.716 -10.814 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.376 9.717 -11.831 1.00 0.00 H new ATOM 0 HB3 TYR A 10 9.947 10.439 -12.121 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.882 7.419 -13.017 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.103 10.015 -14.151 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.099 6.217 -15.165 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.312 8.815 -16.299 1.00 0.00 H new ATOM 0 HH TYR A 10 10.575 7.160 -17.580 1.00 0.00 H new ATOM 141 N SER A 11 11.776 7.023 -11.371 1.00 0.00 N ATOM 142 CA SER A 11 13.098 6.546 -11.847 1.00 0.00 C ATOM 143 C SER A 11 13.095 6.514 -13.401 1.00 0.00 C ATOM 144 O SER A 11 12.348 5.770 -14.041 1.00 0.00 O ATOM 145 CB SER A 11 13.380 5.158 -11.231 1.00 0.00 C ATOM 146 OG SER A 11 14.685 4.708 -11.574 1.00 0.00 O ATOM 0 H SER A 11 11.083 6.281 -11.277 1.00 0.00 H new ATOM 0 HA SER A 11 13.896 7.218 -11.532 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.282 5.210 -10.147 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.639 4.441 -11.584 1.00 0.00 H new ATOM 0 HG SER A 11 14.844 3.828 -11.172 1.00 0.00 H new