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+ -140:sc= 0.031 (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 USER MOD Single : 1 10 HIS : no HD1:sc= -0.115 X(o=-0.11,f=-0.09) USER MOD Single : 1 11 SER OG : rot 180:sc= 0.0435 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 14.204 16.686 12.132 1.00 0.00 N ATOM 2 CA CYS 1 1 14.537 18.129 12.133 1.00 0.00 C ATOM 3 C CYS 1 1 15.988 18.387 12.345 1.00 0.00 C ATOM 4 O CYS 1 1 16.836 17.553 12.031 1.00 0.00 O ATOM 5 CB CYS 1 1 13.642 18.840 13.163 1.00 0.00 C ATOM 6 SG CYS 1 1 13.456 20.636 12.975 1.00 0.00 S ATOM 0 H1 CYS 1 1 13.498 16.493 11.393 1.00 0.00 H new ATOM 0 H2 CYS 1 1 15.063 16.132 11.943 1.00 0.00 H new ATOM 0 H3 CYS 1 1 13.817 16.418 13.059 1.00 0.00 H new ATOM 0 HA CYS 1 1 14.332 18.542 11.145 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.651 18.389 13.122 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 14.042 18.641 14.157 1.00 0.00 H new ATOM 13 N ASN 1 2 16.372 19.554 12.895 1.00 0.00 N ATOM 14 CA ASN 1 2 17.748 19.867 13.133 1.00 0.00 C ATOM 15 C ASN 1 2 18.146 19.624 14.547 1.00 0.00 C ATOM 16 O ASN 1 2 19.081 20.255 15.037 1.00 0.00 O ATOM 17 CB ASN 1 2 18.167 21.302 12.778 1.00 0.00 C ATOM 18 CG ASN 1 2 17.579 21.773 11.456 1.00 0.00 C ATOM 19 OD1 ASN 1 2 18.145 21.485 10.402 1.00 0.00 O ATOM 20 ND2 ASN 1 2 16.456 22.540 11.475 1.00 0.00 N ATOM 0 H ASN 1 2 15.722 20.288 13.177 1.00 0.00 H new ATOM 0 HA ASN 1 2 18.266 19.189 12.455 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 17.850 21.976 13.573 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 19.254 21.357 12.728 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.063 22.891 10.602 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 16.006 22.764 12.363 1.00 0.00 H new ATOM 27 N CYS 1 3 17.480 18.700 15.263 1.00 0.00 N ATOM 28 CA CYS 1 3 17.782 18.366 16.620 1.00 0.00 C ATOM 29 C CYS 1 3 19.141 17.789 16.820 1.00 0.00 C ATOM 30 O CYS 1 3 19.837 18.169 17.760 1.00 0.00 O ATOM 31 CB CYS 1 3 16.725 17.456 17.269 1.00 0.00 C ATOM 32 SG CYS 1 3 17.136 16.783 18.905 1.00 0.00 S ATOM 0 H CYS 1 3 16.700 18.165 14.881 1.00 0.00 H new ATOM 0 HA CYS 1 3 17.764 19.330 17.128 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 15.795 18.019 17.354 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.532 16.622 16.595 1.00 0.00 H new ATOM 37 N SER 1 4 19.583 16.830 15.988 1.00 0.00 N ATOM 38 CA SER 1 4 20.839 16.166 16.159 1.00 0.00 C ATOM 39 C SER 1 4 22.026 17.047 15.971 1.00 0.00 C ATOM 40 O SER 1 4 22.033 17.987 15.178 1.00 0.00 O ATOM 41 CB SER 1 4 20.999 14.933 15.254 1.00 0.00 C ATOM 42 OG SER 1 4 20.033 13.945 15.583 1.00 0.00 O ATOM 0 H SER 1 4 19.055 16.508 15.177 1.00 0.00 H new ATOM 0 HA SER 1 4 20.810 15.849 17.202 1.00 0.00 H new ATOM 0 HB2 SER 1 4 20.888 15.225 14.210 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.002 14.521 15.365 1.00 0.00 H new ATOM 0 HG SER 1 4 20.147 13.168 14.997 1.00 0.00 H new ATOM 48 N ARG 1 5 23.095 16.794 16.747 1.00 0.00 N ATOM 49 CA ARG 1 5 24.140 17.736 17.001 1.00 0.00 C ATOM 50 C ARG 1 5 25.098 17.951 15.880 1.00 0.00 C ATOM 51 O ARG 1 5 25.934 18.852 15.918 1.00 0.00 O ATOM 52 CB ARG 1 5 24.946 17.415 18.270 1.00 0.00 C ATOM 53 CG ARG 1 5 24.240 17.790 19.575 1.00 0.00 C ATOM 54 CD ARG 1 5 25.091 17.453 20.800 1.00 0.00 C ATOM 55 NE ARG 1 5 24.524 18.178 21.972 1.00 0.00 N ATOM 56 CZ ARG 1 5 24.699 19.517 22.168 1.00 0.00 C ATOM 57 NH1 ARG 1 5 25.566 20.262 21.421 1.00 0.00 N ATOM 58 NH2 ARG 1 5 23.958 20.164 23.114 1.00 0.00 N ATOM 0 H ARG 1 5 23.237 15.899 17.215 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.581 18.662 17.135 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 25.169 16.348 18.285 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.900 17.940 18.223 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 24.014 18.856 19.572 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 23.288 17.262 19.638 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 25.089 16.378 20.980 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 26.128 17.747 20.636 1.00 0.00 H new ATOM 0 HE ARG 1 5 23.982 17.651 22.657 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 26.114 19.820 20.683 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 25.666 21.261 21.601 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 23.277 19.647 23.670 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 24.085 21.165 23.265 1.00 0.00 H new ATOM 72 N TRP 1 6 24.954 17.171 14.793 1.00 0.00 N ATOM 73 CA TRP 1 6 25.575 17.434 13.531 1.00 0.00 C ATOM 74 C TRP 1 6 25.112 18.688 12.874 1.00 0.00 C ATOM 75 O TRP 1 6 25.869 19.299 12.122 1.00 0.00 O ATOM 76 CB TRP 1 6 25.416 16.256 12.556 1.00 0.00 C ATOM 77 CG TRP 1 6 26.570 15.288 12.661 1.00 0.00 C ATOM 78 CD1 TRP 1 6 26.709 14.007 13.110 1.00 0.00 C ATOM 79 CD2 TRP 1 6 27.876 15.713 12.227 1.00 0.00 C ATOM 80 NE1 TRP 1 6 28.013 13.607 12.984 1.00 0.00 N ATOM 81 CE2 TRP 1 6 28.745 14.637 12.443 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.318 16.892 11.693 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.072 14.742 12.125 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 29.652 16.979 11.368 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.511 15.926 11.582 1.00 0.00 C ATOM 0 H TRP 1 6 24.384 16.325 14.793 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.630 17.568 13.771 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 24.482 15.734 12.765 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 25.349 16.634 11.536 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 25.909 13.399 13.506 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 28.381 12.693 13.249 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.646 17.722 11.533 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 30.753 13.921 12.295 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 30.033 17.893 10.936 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 31.553 16.032 11.318 1.00 0.00 H new ATOM 96 N ALA 1 7 23.878 19.167 13.114 1.00 0.00 N ATOM 97 CA ALA 1 7 23.443 20.397 12.528 1.00 0.00 C ATOM 98 C ALA 1 7 23.719 21.536 13.447 1.00 0.00 C ATOM 99 O ALA 1 7 24.658 21.523 14.241 1.00 0.00 O ATOM 100 CB ALA 1 7 21.951 20.291 12.166 1.00 0.00 C ATOM 0 H ALA 1 7 23.187 18.708 13.708 1.00 0.00 H new ATOM 0 HA ALA 1 7 24.000 20.587 11.610 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.618 21.228 11.719 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.806 19.478 11.455 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 21.371 20.092 13.067 1.00 0.00 H new ATOM 106 N ARG 1 8 22.922 22.617 13.384 1.00 0.00 N ATOM 107 CA ARG 1 8 23.100 23.781 14.194 1.00 0.00 C ATOM 108 C ARG 1 8 22.521 23.655 15.561 1.00 0.00 C ATOM 109 O ARG 1 8 21.489 23.028 15.792 1.00 0.00 O ATOM 110 CB ARG 1 8 22.483 24.989 13.468 1.00 0.00 C ATOM 111 CG ARG 1 8 23.056 25.294 12.082 1.00 0.00 C ATOM 112 CD ARG 1 8 22.378 26.542 11.510 1.00 0.00 C ATOM 113 NE ARG 1 8 21.043 26.149 10.979 1.00 0.00 N ATOM 114 CZ ARG 1 8 20.802 25.621 9.744 1.00 0.00 C ATOM 115 NH1 ARG 1 8 21.784 25.402 8.822 1.00 0.00 N ATOM 116 NH2 ARG 1 8 19.521 25.338 9.367 1.00 0.00 N ATOM 0 H ARG 1 8 22.127 22.683 12.748 1.00 0.00 H new ATOM 0 HA ARG 1 8 24.172 23.915 14.336 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 21.411 24.821 13.369 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 22.611 25.871 14.096 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 24.133 25.451 12.149 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 22.898 24.445 11.417 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 22.270 27.303 12.283 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 22.988 26.976 10.718 1.00 0.00 H new ATOM 0 HE ARG 1 8 20.239 26.286 11.592 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 22.752 25.636 9.043 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 21.550 25.005 7.912 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 18.749 25.521 10.007 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 19.336 24.943 8.445 1.00 0.00 H new ATOM 130 N ASP 1 9 23.206 24.276 16.539 1.00 0.00 N ATOM 131 CA ASP 1 9 23.010 24.161 17.950 1.00 0.00 C ATOM 132 C ASP 1 9 21.645 24.471 18.461 1.00 0.00 C ATOM 133 O ASP 1 9 21.014 23.676 19.154 1.00 0.00 O ATOM 134 CB ASP 1 9 23.936 25.163 18.661 1.00 0.00 C ATOM 135 CG ASP 1 9 25.407 24.800 18.528 1.00 0.00 C ATOM 136 OD1 ASP 1 9 25.968 24.920 17.407 1.00 0.00 O ATOM 137 OD2 ASP 1 9 26.032 24.424 19.556 1.00 0.00 O ATOM 0 H ASP 1 9 23.967 24.918 16.318 1.00 0.00 H new ATOM 0 HA ASP 1 9 23.208 23.109 18.154 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 23.773 26.158 18.248 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 23.672 25.209 19.717 1.00 0.00 H new ATOM 142 N HIS 1 10 21.167 25.690 18.154 1.00 0.00 N ATOM 143 CA HIS 1 10 20.035 26.300 18.782 1.00 0.00 C ATOM 144 C HIS 1 10 18.749 25.648 18.405 1.00 0.00 C ATOM 145 O HIS 1 10 17.763 25.655 19.141 1.00 0.00 O ATOM 146 CB HIS 1 10 19.929 27.782 18.386 1.00 0.00 C ATOM 147 CG HIS 1 10 21.233 28.523 18.412 1.00 0.00 C ATOM 148 ND1 HIS 1 10 21.404 29.677 17.675 1.00 0.00 N ATOM 149 CD2 HIS 1 10 22.307 28.438 19.242 1.00 0.00 C ATOM 150 CE1 HIS 1 10 22.568 30.240 18.096 1.00 0.00 C ATOM 151 NE2 HIS 1 10 23.146 29.514 19.034 1.00 0.00 N ATOM 0 H HIS 1 10 21.589 26.278 17.435 1.00 0.00 H new ATOM 0 HA HIS 1 10 20.194 26.187 19.854 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 19.507 27.849 17.383 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 19.230 28.277 19.060 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 22.478 27.647 19.957 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 22.969 31.166 17.711 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 24.029 29.708 19.507 1.00 0.00 H new ATOM 159 N SER 1 11 18.744 25.047 17.202 1.00 0.00 N ATOM 160 CA SER 1 11 17.590 24.481 16.574 1.00 0.00 C ATOM 161 C SER 1 11 17.269 23.101 17.035 1.00 0.00 C ATOM 162 O SER 1 11 17.170 22.152 16.257 1.00 0.00 O ATOM 163 CB SER 1 11 17.720 24.487 15.041 1.00 0.00 C ATOM 164 OG SER 1 11 19.030 24.150 14.609 1.00 0.00 O ATOM 0 H SER 1 11 19.589 24.951 16.638 1.00 0.00 H new ATOM 0 HA SER 1 11 16.764 25.125 16.877 1.00 0.00 H new ATOM 0 HB2 SER 1 11 17.007 23.781 14.616 1.00 0.00 H new ATOM 0 HB3 SER 1 11 17.457 25.474 14.660 1.00 0.00 H new ATOM 0 HG SER 1 11 19.065 24.165 13.630 1.00 0.00 H new ATOM 170 N ARG 1 12 17.032 22.935 18.349 1.00 0.00 N ATOM 171 CA ARG 1 12 16.786 21.649 18.922 1.00 0.00 C ATOM 172 C ARG 1 12 15.330 21.348 18.832 1.00 0.00 C ATOM 173 O ARG 1 12 14.576 21.464 19.796 1.00 0.00 O ATOM 174 CB ARG 1 12 17.229 21.523 20.390 1.00 0.00 C ATOM 175 CG ARG 1 12 17.104 20.131 21.012 1.00 0.00 C ATOM 176 CD ARG 1 12 17.243 20.202 22.534 1.00 0.00 C ATOM 177 NE ARG 1 12 17.573 18.822 22.987 1.00 0.00 N ATOM 178 CZ ARG 1 12 17.697 18.503 24.308 1.00 0.00 C ATOM 179 NH1 ARG 1 12 16.986 19.131 25.289 1.00 0.00 N ATOM 180 NH2 ARG 1 12 18.572 17.501 24.617 1.00 0.00 N ATOM 0 H ARG 1 12 17.011 23.702 19.021 1.00 0.00 H new ATOM 0 HA ARG 1 12 17.384 20.937 18.353 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 18.269 21.840 20.463 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 16.641 22.220 20.987 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 16.139 19.696 20.750 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 17.872 19.474 20.602 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 18.026 20.903 22.821 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 16.318 20.552 22.993 1.00 0.00 H new ATOM 0 HE ARG 1 12 17.711 18.092 22.288 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 16.329 19.873 25.047 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 17.112 18.859 26.264 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 19.093 17.032 23.876 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 18.704 17.221 25.589 1.00 0.00 H new ATOM 194 N CYS 1 13 14.832 20.961 17.644 1.00 0.00 N ATOM 195 CA CYS 1 13 13.439 20.777 17.380 1.00 0.00 C ATOM 196 C CYS 1 13 12.808 19.603 18.047 1.00 0.00 C ATOM 197 O CYS 1 13 11.588 19.453 18.011 1.00 0.00 O ATOM 198 CB CYS 1 13 13.132 20.568 15.887 1.00 0.00 C ATOM 199 SG CYS 1 13 14.247 21.366 14.695 1.00 0.00 S ATOM 0 H CYS 1 13 15.423 20.769 16.835 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.028 21.706 17.775 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 13.134 19.496 15.688 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 12.120 20.926 15.696 1.00 0.00 H new ATOM 204 N CYS 1 14 13.619 18.721 18.658 1.00 0.00 N ATOM 205 CA CYS 1 14 13.235 17.510 19.315 1.00 0.00 C ATOM 206 C CYS 1 14 12.088 17.677 20.301 1.00 0.00 C ATOM 207 O CYS 1 14 12.181 18.503 21.248 1.00 0.00 O ATOM 208 CB CYS 1 14 14.406 16.905 20.107 1.00 0.00 C ATOM 209 SG CYS 1 14 15.449 15.703 19.231 1.00 0.00 S ATOM 210 OXT CYS 1 14 11.053 16.973 20.153 1.00 0.00 O ATOM 0 H CYS 1 14 14.628 18.869 18.695 1.00 0.00 H new ATOM 0 HA CYS 1 14 12.916 16.859 18.501 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 15.042 17.721 20.450 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 14.001 16.421 20.996 1.00 0.00 H new TER 215 CYS 1 14