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+ 138:sc= 0.0938 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= 0.0809 X(o=0.081,f=-0.085) USER MOD Single : 1 4 SER OG : rot 120:sc= 1.33 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 12.418 18.326 12.548 1.00 0.00 N ATOM 2 CA CYS 1 1 13.203 19.529 12.909 1.00 0.00 C ATOM 3 C CYS 1 1 14.670 19.292 12.798 1.00 0.00 C ATOM 4 O CYS 1 1 15.114 18.146 12.803 1.00 0.00 O ATOM 5 CB CYS 1 1 12.739 20.011 14.294 1.00 0.00 C ATOM 6 SG CYS 1 1 13.606 21.416 15.052 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.632 18.210 13.219 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.039 18.435 11.586 1.00 0.00 H new ATOM 0 H3 CYS 1 1 13.031 17.487 12.586 1.00 0.00 H new ATOM 0 HA CYS 1 1 13.016 20.333 12.197 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 11.684 20.273 14.218 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 12.809 19.167 14.980 1.00 0.00 H new ATOM 13 N ASN 1 2 15.491 20.351 12.688 1.00 0.00 N ATOM 14 CA ASN 1 2 16.908 20.159 12.656 1.00 0.00 C ATOM 15 C ASN 1 2 17.428 20.000 14.043 1.00 0.00 C ATOM 16 O ASN 1 2 18.147 20.830 14.595 1.00 0.00 O ATOM 17 CB ASN 1 2 17.767 21.153 11.856 1.00 0.00 C ATOM 18 CG ASN 1 2 17.267 22.590 11.888 1.00 0.00 C ATOM 19 OD1 ASN 1 2 17.016 23.207 10.854 1.00 0.00 O ATOM 20 ND2 ASN 1 2 17.193 23.179 13.111 1.00 0.00 N ATOM 0 H ASN 1 2 15.183 21.321 12.622 1.00 0.00 H new ATOM 0 HA ASN 1 2 17.021 19.247 12.070 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 18.785 21.128 12.244 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 17.813 20.821 10.819 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.923 24.160 13.189 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 17.407 22.640 13.950 1.00 0.00 H new ATOM 27 N CYS 1 3 17.090 18.851 14.655 1.00 0.00 N ATOM 28 CA CYS 1 3 17.730 18.275 15.797 1.00 0.00 C ATOM 29 C CYS 1 3 18.988 17.633 15.323 1.00 0.00 C ATOM 30 O CYS 1 3 19.053 16.421 15.126 1.00 0.00 O ATOM 31 CB CYS 1 3 16.804 17.267 16.498 1.00 0.00 C ATOM 32 SG CYS 1 3 17.586 16.484 17.938 1.00 0.00 S ATOM 0 H CYS 1 3 16.310 18.283 14.325 1.00 0.00 H new ATOM 0 HA CYS 1 3 17.960 19.041 16.537 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 15.894 17.775 16.815 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.507 16.496 15.787 1.00 0.00 H new ATOM 37 N SER 1 4 20.035 18.432 15.052 1.00 0.00 N ATOM 38 CA SER 1 4 21.259 17.976 14.469 1.00 0.00 C ATOM 39 C SER 1 4 22.266 17.716 15.536 1.00 0.00 C ATOM 40 O SER 1 4 22.432 18.525 16.447 1.00 0.00 O ATOM 41 CB SER 1 4 21.883 19.014 13.521 1.00 0.00 C ATOM 42 OG SER 1 4 20.920 19.463 12.579 1.00 0.00 O ATOM 0 H SER 1 4 20.029 19.433 15.246 1.00 0.00 H new ATOM 0 HA SER 1 4 21.010 17.074 13.910 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.262 19.860 14.095 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.734 18.575 13.000 1.00 0.00 H new ATOM 0 HG SER 1 4 20.794 20.430 12.675 1.00 0.00 H new ATOM 48 N ARG 1 5 22.972 16.571 15.481 1.00 0.00 N ATOM 49 CA ARG 1 5 23.854 16.133 16.517 1.00 0.00 C ATOM 50 C ARG 1 5 25.224 16.714 16.447 1.00 0.00 C ATOM 51 O ARG 1 5 25.745 17.164 17.467 1.00 0.00 O ATOM 52 CB ARG 1 5 23.889 14.596 16.543 1.00 0.00 C ATOM 53 CG ARG 1 5 24.716 13.979 17.673 1.00 0.00 C ATOM 54 CD ARG 1 5 24.715 12.450 17.622 1.00 0.00 C ATOM 55 NE ARG 1 5 25.536 11.923 18.750 1.00 0.00 N ATOM 56 CZ ARG 1 5 26.874 11.657 18.714 1.00 0.00 C ATOM 57 NH1 ARG 1 5 27.654 11.932 17.629 1.00 0.00 N ATOM 58 NH2 ARG 1 5 27.437 11.043 19.795 1.00 0.00 N ATOM 0 H ARG 1 5 22.927 15.930 14.689 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.449 16.510 17.456 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 22.866 14.227 16.621 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 24.284 14.242 15.591 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 25.742 14.342 17.610 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 24.319 14.309 18.633 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 23.695 12.072 17.691 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 25.119 12.105 16.670 1.00 0.00 H new ATOM 0 HE ARG 1 5 25.052 11.745 19.630 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 27.241 12.355 16.798 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 28.650 11.715 17.649 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 26.860 10.796 20.599 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 28.435 10.831 19.799 1.00 0.00 H new ATOM 72 N TRP 1 6 25.888 16.744 15.278 1.00 0.00 N ATOM 73 CA TRP 1 6 27.239 17.204 15.174 1.00 0.00 C ATOM 74 C TRP 1 6 27.329 18.683 15.018 1.00 0.00 C ATOM 75 O TRP 1 6 27.827 19.367 15.909 1.00 0.00 O ATOM 76 CB TRP 1 6 28.102 16.443 14.155 1.00 0.00 C ATOM 77 CG TRP 1 6 28.939 15.354 14.784 1.00 0.00 C ATOM 78 CD1 TRP 1 6 28.974 13.997 14.635 1.00 0.00 C ATOM 79 CD2 TRP 1 6 29.925 15.677 15.782 1.00 0.00 C ATOM 80 NE1 TRP 1 6 29.901 13.455 15.486 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.491 14.468 16.204 1.00 0.00 C ATOM 82 CE3 TRP 1 6 30.327 16.875 16.307 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 31.456 14.459 17.173 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 31.304 16.848 17.274 1.00 0.00 C ATOM 85 CH2 TRP 1 6 31.854 15.663 17.704 1.00 0.00 C ATOM 0 H TRP 1 6 25.482 16.445 14.392 1.00 0.00 H new ATOM 0 HA TRP 1 6 27.686 16.960 16.138 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 27.455 16.003 13.396 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 28.758 17.148 13.645 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 28.361 13.434 13.947 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 30.118 12.462 15.573 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 29.893 17.806 15.974 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 31.893 13.531 17.512 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 31.647 17.777 17.705 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 32.612 15.679 18.473 1.00 0.00 H new ATOM 96 N ALA 1 7 26.829 19.269 13.914 1.00 0.00 N ATOM 97 CA ALA 1 7 26.795 20.689 13.753 1.00 0.00 C ATOM 98 C ALA 1 7 25.493 21.196 14.271 1.00 0.00 C ATOM 99 O ALA 1 7 24.535 21.345 13.515 1.00 0.00 O ATOM 100 CB ALA 1 7 26.949 21.057 12.267 1.00 0.00 C ATOM 0 H ALA 1 7 26.444 18.751 13.124 1.00 0.00 H new ATOM 0 HA ALA 1 7 27.617 21.143 14.307 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 26.922 22.141 12.156 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 27.901 20.678 11.895 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 26.134 20.613 11.696 1.00 0.00 H new ATOM 106 N ARG 1 8 25.356 21.449 15.584 1.00 0.00 N ATOM 107 CA ARG 1 8 24.063 21.635 16.168 1.00 0.00 C ATOM 108 C ARG 1 8 23.388 22.927 15.862 1.00 0.00 C ATOM 109 O ARG 1 8 23.995 23.997 15.834 1.00 0.00 O ATOM 110 CB ARG 1 8 24.167 21.467 17.694 1.00 0.00 C ATOM 111 CG ARG 1 8 24.836 20.172 18.160 1.00 0.00 C ATOM 112 CD ARG 1 8 24.849 20.144 19.690 1.00 0.00 C ATOM 113 NE ARG 1 8 25.883 21.120 20.133 1.00 0.00 N ATOM 114 CZ ARG 1 8 25.889 21.670 21.382 1.00 0.00 C ATOM 115 NH1 ARG 1 8 25.119 21.181 22.398 1.00 0.00 N ATOM 116 NH2 ARG 1 8 26.644 22.784 21.606 1.00 0.00 N ATOM 0 H ARG 1 8 26.134 21.525 16.239 1.00 0.00 H new ATOM 0 HA ARG 1 8 23.434 20.872 15.709 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 24.724 22.312 18.100 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 23.164 21.513 18.118 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 24.297 19.308 17.772 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.853 20.113 17.773 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 23.870 20.411 20.089 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 25.081 19.144 20.056 1.00 0.00 H new ATOM 0 HE ARG 1 8 26.616 21.388 19.477 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 24.512 20.377 22.237 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 25.151 21.619 23.318 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 27.191 23.191 20.847 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 26.662 23.210 22.533 1.00 0.00 H new ATOM 130 N ASP 1 9 22.070 22.842 15.601 1.00 0.00 N ATOM 131 CA ASP 1 9 21.294 23.964 15.176 1.00 0.00 C ATOM 132 C ASP 1 9 20.488 24.518 16.299 1.00 0.00 C ATOM 133 O ASP 1 9 20.282 23.871 17.324 1.00 0.00 O ATOM 134 CB ASP 1 9 20.386 23.557 14.003 1.00 0.00 C ATOM 135 CG ASP 1 9 21.240 23.233 12.785 1.00 0.00 C ATOM 136 OD1 ASP 1 9 21.958 24.153 12.310 1.00 0.00 O ATOM 137 OD2 ASP 1 9 21.214 22.071 12.297 1.00 0.00 O ATOM 0 H ASP 1 9 21.535 21.978 15.687 1.00 0.00 H new ATOM 0 HA ASP 1 9 21.974 24.747 14.842 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 19.785 22.691 14.279 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 19.693 24.365 13.769 1.00 0.00 H new ATOM 142 N HIS 1 10 19.999 25.763 16.153 1.00 0.00 N ATOM 143 CA HIS 1 10 19.351 26.483 17.205 1.00 0.00 C ATOM 144 C HIS 1 10 17.967 26.024 17.513 1.00 0.00 C ATOM 145 O HIS 1 10 17.538 26.065 18.665 1.00 0.00 O ATOM 146 CB HIS 1 10 19.342 28.007 17.001 1.00 0.00 C ATOM 147 CG HIS 1 10 20.708 28.555 16.711 1.00 0.00 C ATOM 148 ND1 HIS 1 10 21.779 28.417 17.569 1.00 0.00 N ATOM 149 CD2 HIS 1 10 21.121 29.375 15.707 1.00 0.00 C ATOM 150 CE1 HIS 1 10 22.774 29.190 17.058 1.00 0.00 C ATOM 151 NE2 HIS 1 10 22.420 29.783 15.933 1.00 0.00 N ATOM 0 H HIS 1 10 20.056 26.284 15.278 1.00 0.00 H new ATOM 0 HA HIS 1 10 19.977 26.249 18.066 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 18.672 28.256 16.178 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 18.943 28.488 17.894 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 20.520 29.664 14.857 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 23.743 29.306 17.520 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 22.984 30.407 15.356 1.00 0.00 H new ATOM 159 N SER 1 11 17.217 25.530 16.511 1.00 0.00 N ATOM 160 CA SER 1 11 15.917 24.967 16.702 1.00 0.00 C ATOM 161 C SER 1 11 16.031 23.582 17.242 1.00 0.00 C ATOM 162 O SER 1 11 16.217 22.621 16.496 1.00 0.00 O ATOM 163 CB SER 1 11 15.096 24.928 15.403 1.00 0.00 C ATOM 164 OG SER 1 11 15.177 26.171 14.719 1.00 0.00 O ATOM 0 H SER 1 11 17.525 25.522 15.539 1.00 0.00 H new ATOM 0 HA SER 1 11 15.397 25.612 17.411 1.00 0.00 H new ATOM 0 HB2 SER 1 11 15.463 24.129 14.759 1.00 0.00 H new ATOM 0 HB3 SER 1 11 14.055 24.701 15.632 1.00 0.00 H new ATOM 0 HG SER 1 11 14.650 26.126 13.894 1.00 0.00 H new ATOM 170 N ARG 1 12 15.984 23.395 18.573 1.00 0.00 N ATOM 171 CA ARG 1 12 16.288 22.148 19.201 1.00 0.00 C ATOM 172 C ARG 1 12 15.016 21.438 19.514 1.00 0.00 C ATOM 173 O ARG 1 12 14.622 21.261 20.666 1.00 0.00 O ATOM 174 CB ARG 1 12 17.112 22.287 20.492 1.00 0.00 C ATOM 175 CG ARG 1 12 17.618 21.001 21.149 1.00 0.00 C ATOM 176 CD ARG 1 12 18.191 21.251 22.545 1.00 0.00 C ATOM 177 NE ARG 1 12 19.534 21.889 22.444 1.00 0.00 N ATOM 178 CZ ARG 1 12 20.703 21.213 22.642 1.00 0.00 C ATOM 179 NH1 ARG 1 12 20.807 19.854 22.571 1.00 0.00 N ATOM 180 NH2 ARG 1 12 21.810 21.927 23.001 1.00 0.00 N ATOM 0 H ARG 1 12 15.727 24.132 19.230 1.00 0.00 H new ATOM 0 HA ARG 1 12 16.901 21.586 18.496 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 17.975 22.916 20.274 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 16.505 22.822 21.223 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 16.800 20.284 21.217 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 18.385 20.551 20.519 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 17.517 21.893 23.113 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 18.268 20.309 23.088 1.00 0.00 H new ATOM 0 HE ARG 1 12 19.582 22.882 22.215 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 19.984 19.290 22.361 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 21.708 19.403 22.728 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 21.750 22.939 23.115 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 22.697 21.449 23.156 1.00 0.00 H new ATOM 194 N CYS 1 13 14.274 20.985 18.488 1.00 0.00 N ATOM 195 CA CYS 1 13 12.990 20.382 18.661 1.00 0.00 C ATOM 196 C CYS 1 13 13.034 18.929 18.987 1.00 0.00 C ATOM 197 O CYS 1 13 12.095 18.188 18.701 1.00 0.00 O ATOM 198 CB CYS 1 13 12.057 20.530 17.447 1.00 0.00 C ATOM 199 SG CYS 1 13 12.265 22.031 16.445 1.00 0.00 S ATOM 0 H CYS 1 13 14.574 21.039 17.515 1.00 0.00 H new ATOM 0 HA CYS 1 13 12.596 20.942 19.509 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.199 19.665 16.799 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.027 20.496 17.802 1.00 0.00 H new ATOM 204 N CYS 1 14 14.135 18.455 19.598 1.00 0.00 N ATOM 205 CA CYS 1 14 14.483 17.073 19.715 1.00 0.00 C ATOM 206 C CYS 1 14 13.538 16.198 20.526 1.00 0.00 C ATOM 207 O CYS 1 14 13.114 15.133 20.002 1.00 0.00 O ATOM 208 CB CYS 1 14 15.886 16.950 20.333 1.00 0.00 C ATOM 209 SG CYS 1 14 17.209 17.807 19.429 1.00 0.00 S ATOM 210 OXT CYS 1 14 13.230 16.532 21.701 1.00 0.00 O ATOM 0 H CYS 1 14 14.820 19.072 20.035 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.426 16.699 18.693 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 15.852 17.339 21.351 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 16.143 15.893 20.404 1.00 0.00 H new TER 215 CYS 1 14