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+ -109:sc= 0.0243 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= -0.541 K(o=-0.54,f=-0.0092) USER MOD Single : 1 4 SER OG : rot 180:sc= 0 USER MOD Single : 1 10 HIS : no HD1:sc= -0.363 X(o=-0.36,f=-0.33) USER MOD Single : 1 11 SER OG : rot 84:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.662 19.089 12.319 1.00 0.00 N ATOM 2 CA CYS 1 1 13.695 19.855 13.051 1.00 0.00 C ATOM 3 C CYS 1 1 15.070 19.512 12.593 1.00 0.00 C ATOM 4 O CYS 1 1 15.338 18.373 12.213 1.00 0.00 O ATOM 5 CB CYS 1 1 13.594 19.588 14.563 1.00 0.00 C ATOM 6 SG CYS 1 1 14.383 20.867 15.582 1.00 0.00 S ATOM 0 H1 CYS 1 1 12.146 19.726 11.678 1.00 0.00 H new ATOM 0 H2 CYS 1 1 13.116 18.335 11.766 1.00 0.00 H new ATOM 0 H3 CYS 1 1 11.996 18.668 12.998 1.00 0.00 H new ATOM 0 HA CYS 1 1 13.512 20.910 12.845 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.543 19.512 14.840 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 14.053 18.624 14.785 1.00 0.00 H new ATOM 13 N ASN 1 2 16.027 20.455 12.644 1.00 0.00 N ATOM 14 CA ASN 1 2 17.380 20.172 12.279 1.00 0.00 C ATOM 15 C ASN 1 2 18.138 19.720 13.479 1.00 0.00 C ATOM 16 O ASN 1 2 19.215 20.213 13.809 1.00 0.00 O ATOM 17 CB ASN 1 2 18.103 21.331 11.570 1.00 0.00 C ATOM 18 CG ASN 1 2 17.176 22.473 11.184 1.00 0.00 C ATOM 19 OD1 ASN 1 2 16.824 22.625 10.016 1.00 0.00 O ATOM 20 ND2 ASN 1 2 16.760 23.326 12.159 1.00 0.00 N ATOM 0 H ASN 1 2 15.863 21.417 12.939 1.00 0.00 H new ATOM 0 HA ASN 1 2 17.340 19.373 11.539 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 18.887 21.714 12.223 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 18.592 20.950 10.673 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.146 24.107 11.926 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 17.062 23.185 13.123 1.00 0.00 H new ATOM 27 N CYS 1 3 17.619 18.703 14.190 1.00 0.00 N ATOM 28 CA CYS 1 3 18.206 18.193 15.390 1.00 0.00 C ATOM 29 C CYS 1 3 19.318 17.255 15.068 1.00 0.00 C ATOM 30 O CYS 1 3 19.234 16.043 15.252 1.00 0.00 O ATOM 31 CB CYS 1 3 17.180 17.529 16.323 1.00 0.00 C ATOM 32 SG CYS 1 3 17.886 17.081 17.935 1.00 0.00 S ATOM 0 H CYS 1 3 16.762 18.220 13.921 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.608 19.048 15.934 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.340 18.207 16.475 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.784 16.634 15.843 1.00 0.00 H new ATOM 37 N SER 1 4 20.442 17.783 14.551 1.00 0.00 N ATOM 38 CA SER 1 4 21.629 17.039 14.262 1.00 0.00 C ATOM 39 C SER 1 4 22.398 16.809 15.517 1.00 0.00 C ATOM 40 O SER 1 4 22.308 17.590 16.463 1.00 0.00 O ATOM 41 CB SER 1 4 22.551 17.791 13.288 1.00 0.00 C ATOM 42 OG SER 1 4 21.800 18.274 12.184 1.00 0.00 O ATOM 0 H SER 1 4 20.527 18.774 14.324 1.00 0.00 H new ATOM 0 HA SER 1 4 21.314 16.098 13.810 1.00 0.00 H new ATOM 0 HB2 SER 1 4 23.035 18.622 13.801 1.00 0.00 H new ATOM 0 HB3 SER 1 4 23.342 17.128 12.938 1.00 0.00 H new ATOM 0 HG SER 1 4 22.394 18.753 11.569 1.00 0.00 H new ATOM 48 N ARG 1 5 23.188 15.724 15.609 1.00 0.00 N ATOM 49 CA ARG 1 5 24.028 15.497 16.744 1.00 0.00 C ATOM 50 C ARG 1 5 25.173 16.449 16.761 1.00 0.00 C ATOM 51 O ARG 1 5 25.482 17.036 17.798 1.00 0.00 O ATOM 52 CB ARG 1 5 24.484 14.030 16.812 1.00 0.00 C ATOM 53 CG ARG 1 5 25.429 13.721 17.975 1.00 0.00 C ATOM 54 CD ARG 1 5 25.937 12.279 18.030 1.00 0.00 C ATOM 55 NE ARG 1 5 26.895 12.228 19.169 1.00 0.00 N ATOM 56 CZ ARG 1 5 27.909 11.318 19.240 1.00 0.00 C ATOM 57 NH1 ARG 1 5 27.884 10.144 18.545 1.00 0.00 N ATOM 58 NH2 ARG 1 5 28.998 11.554 20.030 1.00 0.00 N ATOM 0 H ARG 1 5 23.245 15.000 14.893 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.444 15.687 17.645 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 23.605 13.391 16.893 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 24.980 13.772 15.877 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 26.287 14.390 17.914 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 24.916 13.945 18.910 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 25.114 11.580 18.180 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 26.425 12.001 17.096 1.00 0.00 H new ATOM 0 HE ARG 1 5 26.789 12.901 19.928 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 27.088 9.922 17.947 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 28.661 9.488 18.624 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 29.057 12.416 20.572 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 29.752 10.868 20.077 1.00 0.00 H new ATOM 72 N TRP 1 6 25.846 16.657 15.616 1.00 0.00 N ATOM 73 CA TRP 1 6 27.045 17.432 15.533 1.00 0.00 C ATOM 74 C TRP 1 6 26.842 18.879 15.242 1.00 0.00 C ATOM 75 O TRP 1 6 27.013 19.713 16.129 1.00 0.00 O ATOM 76 CB TRP 1 6 28.080 16.735 14.634 1.00 0.00 C ATOM 77 CG TRP 1 6 28.763 15.633 15.407 1.00 0.00 C ATOM 78 CD1 TRP 1 6 28.651 14.273 15.418 1.00 0.00 C ATOM 79 CD2 TRP 1 6 29.675 15.980 16.467 1.00 0.00 C ATOM 80 NE1 TRP 1 6 29.484 13.745 16.369 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.093 14.776 17.045 1.00 0.00 C ATOM 82 CE3 TRP 1 6 30.093 17.197 16.934 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.970 14.794 18.095 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 30.966 17.188 17.996 1.00 0.00 C ATOM 85 CH2 TRP 1 6 31.400 16.013 18.563 1.00 0.00 C ATOM 0 H TRP 1 6 25.547 16.274 14.719 1.00 0.00 H new ATOM 0 HA TRP 1 6 27.465 17.465 16.538 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 27.591 16.324 13.751 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 28.817 17.457 14.283 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 28.002 13.699 14.773 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 29.629 12.751 16.546 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 29.753 18.121 16.489 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 31.315 13.875 18.544 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 31.320 18.127 18.395 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 32.092 16.048 19.392 1.00 0.00 H new ATOM 96 N ALA 1 7 26.476 19.296 14.016 1.00 0.00 N ATOM 97 CA ALA 1 7 26.507 20.679 13.652 1.00 0.00 C ATOM 98 C ALA 1 7 25.153 21.280 13.815 1.00 0.00 C ATOM 99 O ALA 1 7 24.566 21.848 12.895 1.00 0.00 O ATOM 100 CB ALA 1 7 26.987 20.844 12.201 1.00 0.00 C ATOM 0 H ALA 1 7 26.157 18.672 13.274 1.00 0.00 H new ATOM 0 HA ALA 1 7 27.207 21.196 14.309 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 27.004 21.903 11.942 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 27.990 20.429 12.100 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 26.308 20.317 11.531 1.00 0.00 H new ATOM 106 N ARG 1 8 24.566 21.142 15.017 1.00 0.00 N ATOM 107 CA ARG 1 8 23.223 21.556 15.283 1.00 0.00 C ATOM 108 C ARG 1 8 23.055 23.037 15.268 1.00 0.00 C ATOM 109 O ARG 1 8 24.003 23.808 15.406 1.00 0.00 O ATOM 110 CB ARG 1 8 22.713 20.994 16.621 1.00 0.00 C ATOM 111 CG ARG 1 8 23.100 21.834 17.839 1.00 0.00 C ATOM 112 CD ARG 1 8 22.798 21.022 19.101 1.00 0.00 C ATOM 113 NE ARG 1 8 22.531 21.971 20.218 1.00 0.00 N ATOM 114 CZ ARG 1 8 21.782 21.611 21.300 1.00 0.00 C ATOM 115 NH1 ARG 1 8 21.268 20.353 21.420 1.00 0.00 N ATOM 116 NH2 ARG 1 8 21.529 22.522 22.285 1.00 0.00 N ATOM 0 H ARG 1 8 25.036 20.733 15.824 1.00 0.00 H new ATOM 0 HA ARG 1 8 22.625 21.147 14.469 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 21.627 20.914 16.579 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 23.102 19.984 16.751 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 24.158 22.094 17.800 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 22.541 22.770 17.847 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 21.936 20.375 18.939 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 23.640 20.375 19.346 1.00 0.00 H new ATOM 0 HE ARG 1 8 22.918 22.914 20.173 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 21.441 19.660 20.692 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 20.711 20.106 22.238 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 21.900 23.469 22.211 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 20.969 22.255 23.095 1.00 0.00 H new ATOM 130 N ASP 1 9 21.797 23.471 15.076 1.00 0.00 N ATOM 131 CA ASP 1 9 21.448 24.854 14.966 1.00 0.00 C ATOM 132 C ASP 1 9 20.989 25.426 16.263 1.00 0.00 C ATOM 133 O ASP 1 9 21.507 25.113 17.334 1.00 0.00 O ATOM 134 CB ASP 1 9 20.507 25.026 13.762 1.00 0.00 C ATOM 135 CG ASP 1 9 19.094 24.511 13.989 1.00 0.00 C ATOM 136 OD1 ASP 1 9 18.882 23.301 14.268 1.00 0.00 O ATOM 137 OD2 ASP 1 9 18.163 25.354 13.886 1.00 0.00 O ATOM 0 H ASP 1 9 20.998 22.842 14.995 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.325 25.465 14.753 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 20.458 26.084 13.503 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.936 24.508 12.904 1.00 0.00 H new ATOM 142 N HIS 1 10 19.975 26.309 16.237 1.00 0.00 N ATOM 143 CA HIS 1 10 19.320 26.827 17.398 1.00 0.00 C ATOM 144 C HIS 1 10 18.154 25.989 17.794 1.00 0.00 C ATOM 145 O HIS 1 10 17.768 25.966 18.961 1.00 0.00 O ATOM 146 CB HIS 1 10 18.833 28.265 17.149 1.00 0.00 C ATOM 147 CG HIS 1 10 18.423 28.596 15.744 1.00 0.00 C ATOM 148 ND1 HIS 1 10 17.118 28.613 15.298 1.00 0.00 N ATOM 149 CD2 HIS 1 10 19.177 29.134 14.749 1.00 0.00 C ATOM 150 CE1 HIS 1 10 17.154 29.170 14.058 1.00 0.00 C ATOM 151 NE2 HIS 1 10 18.377 29.497 13.684 1.00 0.00 N ATOM 0 H HIS 1 10 19.594 26.679 15.366 1.00 0.00 H new ATOM 0 HA HIS 1 10 20.052 26.816 18.206 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 17.985 28.457 17.807 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 19.627 28.951 17.444 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 20.249 29.260 14.786 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 16.278 29.328 13.446 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 18.667 29.923 12.804 1.00 0.00 H new ATOM 159 N SER 1 11 17.521 25.282 16.840 1.00 0.00 N ATOM 160 CA SER 1 11 16.235 24.677 16.990 1.00 0.00 C ATOM 161 C SER 1 11 16.203 23.452 17.839 1.00 0.00 C ATOM 162 O SER 1 11 16.573 22.366 17.394 1.00 0.00 O ATOM 163 CB SER 1 11 15.648 24.315 15.616 1.00 0.00 C ATOM 164 OG SER 1 11 15.646 25.457 14.770 1.00 0.00 O ATOM 0 H SER 1 11 17.928 25.125 15.918 1.00 0.00 H new ATOM 0 HA SER 1 11 15.642 25.434 17.503 1.00 0.00 H new ATOM 0 HB2 SER 1 11 16.234 23.516 15.161 1.00 0.00 H new ATOM 0 HB3 SER 1 11 14.632 23.938 15.734 1.00 0.00 H new ATOM 0 HG SER 1 11 16.524 25.551 14.346 1.00 0.00 H new ATOM 170 N ARG 1 12 15.743 23.526 19.101 1.00 0.00 N ATOM 171 CA ARG 1 12 15.719 22.401 19.983 1.00 0.00 C ATOM 172 C ARG 1 12 14.358 21.794 20.010 1.00 0.00 C ATOM 173 O ARG 1 12 13.581 21.962 20.948 1.00 0.00 O ATOM 174 CB ARG 1 12 16.152 22.722 21.423 1.00 0.00 C ATOM 175 CG ARG 1 12 16.237 21.533 22.381 1.00 0.00 C ATOM 176 CD ARG 1 12 16.680 21.969 23.779 1.00 0.00 C ATOM 177 NE ARG 1 12 16.273 20.914 24.748 1.00 0.00 N ATOM 178 CZ ARG 1 12 17.012 20.565 25.841 1.00 0.00 C ATOM 179 NH1 ARG 1 12 18.362 20.765 25.889 1.00 0.00 N ATOM 180 NH2 ARG 1 12 16.414 19.971 26.914 1.00 0.00 N ATOM 0 H ARG 1 12 15.381 24.384 19.517 1.00 0.00 H new ATOM 0 HA ARG 1 12 16.451 21.700 19.581 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 17.129 23.205 21.388 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 15.452 23.448 21.838 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 15.265 21.044 22.442 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 16.940 20.798 21.988 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 17.760 22.114 23.807 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 16.223 22.923 24.042 1.00 0.00 H new ATOM 0 HE ARG 1 12 15.393 20.425 24.586 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 18.844 21.185 25.094 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 18.888 20.494 26.720 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 15.411 19.786 26.901 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 16.970 19.712 27.729 1.00 0.00 H new ATOM 194 N CYS 1 13 13.985 21.042 18.958 1.00 0.00 N ATOM 195 CA CYS 1 13 12.705 20.414 18.847 1.00 0.00 C ATOM 196 C CYS 1 13 12.716 18.980 19.253 1.00 0.00 C ATOM 197 O CYS 1 13 11.719 18.276 19.101 1.00 0.00 O ATOM 198 CB CYS 1 13 12.128 20.447 17.421 1.00 0.00 C ATOM 199 SG CYS 1 13 12.766 21.794 16.384 1.00 0.00 S ATOM 0 H CYS 1 13 14.594 20.866 18.159 1.00 0.00 H new ATOM 0 HA CYS 1 13 12.086 21.003 19.524 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.343 19.496 16.933 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.043 20.535 17.483 1.00 0.00 H new ATOM 204 N CYS 1 14 13.865 18.471 19.730 1.00 0.00 N ATOM 205 CA CYS 1 14 14.178 17.076 19.717 1.00 0.00 C ATOM 206 C CYS 1 14 13.393 16.227 20.707 1.00 0.00 C ATOM 207 O CYS 1 14 13.458 14.972 20.607 1.00 0.00 O ATOM 208 CB CYS 1 14 15.676 16.830 19.965 1.00 0.00 C ATOM 209 SG CYS 1 14 16.773 18.108 19.285 1.00 0.00 S ATOM 210 OXT CYS 1 14 12.709 16.771 21.614 1.00 0.00 O ATOM 0 H CYS 1 14 14.600 19.049 20.138 1.00 0.00 H new ATOM 0 HA CYS 1 14 13.886 16.761 18.715 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 15.846 16.757 21.039 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 15.949 15.867 19.533 1.00 0.00 H new