USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 : 1 1 CYS N :NH3+ -115:sc= 0.109 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 4 SER OG : rot 180:sc= 0.0109 USER MOD Single : 1 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : 1 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 11.488 16.157 14.460 1.00 0.00 N ATOM 2 CA CYS 1 1 12.156 17.321 13.837 1.00 0.00 C ATOM 3 C CYS 1 1 13.522 16.992 13.342 1.00 0.00 C ATOM 4 O CYS 1 1 14.066 15.949 13.701 1.00 0.00 O ATOM 5 CB CYS 1 1 12.037 18.477 14.845 1.00 0.00 C ATOM 6 SG CYS 1 1 12.628 20.137 14.406 1.00 0.00 S ATOM 0 H1 CYS 1 1 10.657 15.890 13.895 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.151 15.357 14.500 1.00 0.00 H new ATOM 0 H3 CYS 1 1 11.186 16.405 15.424 1.00 0.00 H new ATOM 0 HA CYS 1 1 11.674 17.639 12.913 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 10.983 18.568 15.109 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 12.567 18.174 15.748 1.00 0.00 H new ATOM 13 N ASN 1 2 14.132 17.816 12.472 1.00 0.00 N ATOM 14 CA ASN 1 2 15.382 17.450 11.883 1.00 0.00 C ATOM 15 C ASN 1 2 16.510 17.733 12.816 1.00 0.00 C ATOM 16 O ASN 1 2 17.287 18.672 12.652 1.00 0.00 O ATOM 17 CB ASN 1 2 15.745 18.000 10.494 1.00 0.00 C ATOM 18 CG ASN 1 2 14.706 17.613 9.451 1.00 0.00 C ATOM 19 OD1 ASN 1 2 14.869 16.618 8.747 1.00 0.00 O ATOM 20 ND2 ASN 1 2 13.621 18.418 9.294 1.00 0.00 N ATOM 0 H ASN 1 2 13.767 18.722 12.180 1.00 0.00 H new ATOM 0 HA ASN 1 2 15.225 16.386 11.705 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 15.827 19.086 10.542 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 16.722 17.619 10.195 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 12.924 18.201 8.582 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 13.505 19.239 9.888 1.00 0.00 H new ATOM 27 N CYS 1 3 16.628 16.909 13.871 1.00 0.00 N ATOM 28 CA CYS 1 3 17.650 16.927 14.870 1.00 0.00 C ATOM 29 C CYS 1 3 18.818 16.125 14.410 1.00 0.00 C ATOM 30 O CYS 1 3 18.958 14.949 14.742 1.00 0.00 O ATOM 31 CB CYS 1 3 17.131 16.384 16.213 1.00 0.00 C ATOM 32 SG CYS 1 3 18.363 16.482 17.544 1.00 0.00 S ATOM 0 H CYS 1 3 15.949 16.167 14.038 1.00 0.00 H new ATOM 0 HA CYS 1 3 17.957 17.961 15.024 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.243 16.944 16.506 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.825 15.346 16.085 1.00 0.00 H new ATOM 37 N SER 1 4 19.748 16.722 13.643 1.00 0.00 N ATOM 38 CA SER 1 4 21.013 16.137 13.322 1.00 0.00 C ATOM 39 C SER 1 4 21.932 16.214 14.492 1.00 0.00 C ATOM 40 O SER 1 4 21.729 17.001 15.417 1.00 0.00 O ATOM 41 CB SER 1 4 21.606 16.853 12.097 1.00 0.00 C ATOM 42 OG SER 1 4 21.635 18.260 12.285 1.00 0.00 O ATOM 0 H SER 1 4 19.614 17.646 13.231 1.00 0.00 H new ATOM 0 HA SER 1 4 20.879 15.083 13.079 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.616 16.488 11.914 1.00 0.00 H new ATOM 0 HB3 SER 1 4 21.015 16.614 11.213 1.00 0.00 H new ATOM 0 HG SER 1 4 22.018 18.688 11.491 1.00 0.00 H new ATOM 48 N ARG 1 5 22.978 15.372 14.548 1.00 0.00 N ATOM 49 CA ARG 1 5 23.936 15.371 15.610 1.00 0.00 C ATOM 50 C ARG 1 5 24.666 16.662 15.755 1.00 0.00 C ATOM 51 O ARG 1 5 24.806 17.174 16.864 1.00 0.00 O ATOM 52 CB ARG 1 5 24.917 14.192 15.491 1.00 0.00 C ATOM 53 CG ARG 1 5 26.034 14.204 16.537 1.00 0.00 C ATOM 54 CD ARG 1 5 27.043 13.061 16.413 1.00 0.00 C ATOM 55 NE ARG 1 5 28.154 13.409 17.345 1.00 0.00 N ATOM 56 CZ ARG 1 5 28.142 13.112 18.677 1.00 0.00 C ATOM 57 NH1 ARG 1 5 27.339 12.136 19.191 1.00 0.00 N ATOM 58 NH2 ARG 1 5 28.941 13.815 19.532 1.00 0.00 N ATOM 0 H ARG 1 5 23.164 14.669 13.832 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.357 15.244 16.524 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 24.360 13.259 15.580 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.364 14.203 14.497 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 26.569 15.151 16.466 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 25.584 14.166 17.529 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 26.590 12.107 16.681 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 27.405 12.966 15.389 1.00 0.00 H new ATOM 0 HE ARG 1 5 28.967 13.895 16.966 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 26.724 11.604 18.575 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 27.353 11.938 20.192 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 29.542 14.557 19.174 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 28.937 13.598 20.529 1.00 0.00 H new ATOM 72 N TRP 1 6 25.117 17.283 14.650 1.00 0.00 N ATOM 73 CA TRP 1 6 25.817 18.529 14.639 1.00 0.00 C ATOM 74 C TRP 1 6 24.925 19.709 14.813 1.00 0.00 C ATOM 75 O TRP 1 6 24.925 20.670 14.046 1.00 0.00 O ATOM 76 CB TRP 1 6 26.729 18.656 13.407 1.00 0.00 C ATOM 77 CG TRP 1 6 28.171 18.362 13.743 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.024 17.338 13.445 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.911 19.282 14.568 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.242 17.560 14.033 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.203 18.759 14.704 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.537 20.461 15.151 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 31.146 19.451 15.414 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 29.504 21.146 15.849 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.781 20.652 15.975 1.00 0.00 C ATOM 0 H TRP 1 6 24.986 16.895 13.716 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.461 18.525 15.518 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.389 17.970 12.631 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.649 19.663 12.998 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 28.776 16.481 12.837 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.047 16.936 13.981 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.528 20.837 15.067 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 32.148 19.065 15.530 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 29.255 22.092 16.308 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 31.514 21.221 16.527 1.00 0.00 H new ATOM 96 N ALA 1 7 24.121 19.728 15.891 1.00 0.00 N ATOM 97 CA ALA 1 7 23.300 20.841 16.254 1.00 0.00 C ATOM 98 C ALA 1 7 24.003 21.811 17.142 1.00 0.00 C ATOM 99 O ALA 1 7 23.797 21.837 18.354 1.00 0.00 O ATOM 100 CB ALA 1 7 22.016 20.328 16.927 1.00 0.00 C ATOM 0 H ALA 1 7 24.040 18.940 16.533 1.00 0.00 H new ATOM 0 HA ALA 1 7 23.053 21.382 15.341 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.388 21.174 17.205 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.473 19.686 16.233 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 22.275 19.760 17.820 1.00 0.00 H new ATOM 106 N ARG 1 8 24.860 22.676 16.572 1.00 0.00 N ATOM 107 CA ARG 1 8 25.497 23.722 17.309 1.00 0.00 C ATOM 108 C ARG 1 8 24.540 24.761 17.787 1.00 0.00 C ATOM 109 O ARG 1 8 24.355 24.962 18.986 1.00 0.00 O ATOM 110 CB ARG 1 8 26.697 24.351 16.580 1.00 0.00 C ATOM 111 CG ARG 1 8 26.563 24.724 15.102 1.00 0.00 C ATOM 112 CD ARG 1 8 27.514 25.890 14.821 1.00 0.00 C ATOM 113 NE ARG 1 8 26.769 27.122 15.206 1.00 0.00 N ATOM 114 CZ ARG 1 8 27.141 27.998 16.185 1.00 0.00 C ATOM 115 NH1 ARG 1 8 28.398 28.015 16.716 1.00 0.00 N ATOM 116 NH2 ARG 1 8 26.228 28.900 16.650 1.00 0.00 N ATOM 0 H ARG 1 8 25.115 22.649 15.585 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.903 23.229 18.192 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.973 25.255 17.122 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 27.534 23.658 16.669 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 26.809 23.871 14.470 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.536 25.006 14.872 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 28.434 25.793 15.398 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 27.799 25.918 13.769 1.00 0.00 H new ATOM 0 HE ARG 1 8 25.910 27.328 14.696 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 29.102 27.356 16.382 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 28.634 28.687 17.446 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 25.283 28.913 16.266 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 26.491 29.561 17.381 1.00 0.00 H new ATOM 130 N ASP 1 9 23.877 25.434 16.830 1.00 0.00 N ATOM 131 CA ASP 1 9 22.836 26.381 17.079 1.00 0.00 C ATOM 132 C ASP 1 9 21.622 25.759 17.682 1.00 0.00 C ATOM 133 O ASP 1 9 21.252 24.644 17.319 1.00 0.00 O ATOM 134 CB ASP 1 9 22.367 27.078 15.790 1.00 0.00 C ATOM 135 CG ASP 1 9 23.543 27.770 15.114 1.00 0.00 C ATOM 136 OD1 ASP 1 9 24.215 27.113 14.275 1.00 0.00 O ATOM 137 OD2 ASP 1 9 23.837 28.951 15.440 1.00 0.00 O ATOM 0 H ASP 1 9 24.076 25.312 15.837 1.00 0.00 H new ATOM 0 HA ASP 1 9 23.281 27.095 17.772 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 21.926 26.348 15.112 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 21.591 27.807 16.023 1.00 0.00 H new ATOM 142 N HIS 1 10 20.906 26.454 18.585 1.00 0.00 N ATOM 143 CA HIS 1 10 19.717 25.940 19.190 1.00 0.00 C ATOM 144 C HIS 1 10 18.494 26.174 18.372 1.00 0.00 C ATOM 145 O HIS 1 10 17.453 26.624 18.847 1.00 0.00 O ATOM 146 CB HIS 1 10 19.432 26.512 20.589 1.00 0.00 C ATOM 147 CG HIS 1 10 20.595 26.577 21.533 1.00 0.00 C ATOM 148 ND1 HIS 1 10 21.502 25.551 21.709 1.00 0.00 N ATOM 149 CD2 HIS 1 10 20.819 27.470 22.536 1.00 0.00 C ATOM 150 CE1 HIS 1 10 22.223 25.874 22.816 1.00 0.00 C ATOM 151 NE2 HIS 1 10 21.835 27.018 23.351 1.00 0.00 N ATOM 0 H HIS 1 10 21.158 27.391 18.900 1.00 0.00 H new ATOM 0 HA HIS 1 10 19.927 24.873 19.265 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 19.031 27.519 20.471 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 18.650 25.910 21.051 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 20.280 28.396 22.673 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 23.022 25.265 23.213 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 22.207 27.469 24.187 1.00 0.00 H new ATOM 159 N SER 1 11 18.576 25.836 17.072 1.00 0.00 N ATOM 160 CA SER 1 11 17.593 26.092 16.066 1.00 0.00 C ATOM 161 C SER 1 11 16.644 24.957 15.901 1.00 0.00 C ATOM 162 O SER 1 11 15.483 25.129 15.530 1.00 0.00 O ATOM 163 CB SER 1 11 18.284 26.369 14.719 1.00 0.00 C ATOM 164 OG SER 1 11 19.161 25.323 14.327 1.00 0.00 O ATOM 0 H SER 1 11 19.390 25.348 16.699 1.00 0.00 H new ATOM 0 HA SER 1 11 17.022 26.963 16.389 1.00 0.00 H new ATOM 0 HB2 SER 1 11 17.526 26.510 13.949 1.00 0.00 H new ATOM 0 HB3 SER 1 11 18.845 27.301 14.788 1.00 0.00 H new ATOM 0 HG SER 1 11 19.572 25.546 13.466 1.00 0.00 H new ATOM 170 N ARG 1 12 17.132 23.727 16.145 1.00 0.00 N ATOM 171 CA ARG 1 12 16.444 22.501 15.880 1.00 0.00 C ATOM 172 C ARG 1 12 15.650 22.079 17.067 1.00 0.00 C ATOM 173 O ARG 1 12 15.936 22.473 18.196 1.00 0.00 O ATOM 174 CB ARG 1 12 17.376 21.374 15.403 1.00 0.00 C ATOM 175 CG ARG 1 12 18.457 21.805 14.410 1.00 0.00 C ATOM 176 CD ARG 1 12 19.496 20.716 14.130 1.00 0.00 C ATOM 177 NE ARG 1 12 20.360 21.206 13.020 1.00 0.00 N ATOM 178 CZ ARG 1 12 20.005 21.161 11.703 1.00 0.00 C ATOM 179 NH1 ARG 1 12 18.883 20.523 11.260 1.00 0.00 N ATOM 180 NH2 ARG 1 12 20.825 21.759 10.790 1.00 0.00 N ATOM 0 H ARG 1 12 18.057 23.581 16.549 1.00 0.00 H new ATOM 0 HA ARG 1 12 15.762 22.697 15.052 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 17.860 20.930 16.273 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 16.771 20.593 14.942 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 17.983 22.094 13.472 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 18.964 22.689 14.797 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 20.091 20.514 15.021 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 19.008 19.781 13.854 1.00 0.00 H new ATOM 0 HE ARG 1 12 21.271 21.598 13.258 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 18.268 20.053 11.924 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 18.659 20.517 10.265 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 21.679 22.224 11.099 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 20.584 21.741 9.799 1.00 0.00 H new ATOM 194 N CYS 1 13 14.587 21.269 16.905 1.00 0.00 N ATOM 195 CA CYS 1 13 13.702 20.858 17.949 1.00 0.00 C ATOM 196 C CYS 1 13 14.214 19.669 18.687 1.00 0.00 C ATOM 197 O CYS 1 13 13.496 18.693 18.904 1.00 0.00 O ATOM 198 CB CYS 1 13 12.310 20.507 17.399 1.00 0.00 C ATOM 199 SG CYS 1 13 11.794 21.297 15.847 1.00 0.00 S ATOM 0 H CYS 1 13 14.333 20.881 15.996 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.636 21.706 18.630 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.268 19.427 17.256 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.574 20.756 18.164 1.00 0.00 H new ATOM 204 N CYS 1 14 15.502 19.643 19.076 1.00 0.00 N ATOM 205 CA CYS 1 14 16.091 18.473 19.649 1.00 0.00 C ATOM 206 C CYS 1 14 15.665 18.215 21.086 1.00 0.00 C ATOM 207 O CYS 1 14 15.082 19.104 21.764 1.00 0.00 O ATOM 208 CB CYS 1 14 17.629 18.503 19.623 1.00 0.00 C ATOM 209 SG CYS 1 14 18.395 18.463 17.978 1.00 0.00 S ATOM 210 OXT CYS 1 14 15.899 17.072 21.561 1.00 0.00 O ATOM 0 H CYS 1 14 16.138 20.436 18.993 1.00 0.00 H new ATOM 0 HA CYS 1 14 15.721 17.668 19.014 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 17.964 19.404 20.137 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 17.999 17.653 20.196 1.00 0.00 H new