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 Set 1.1: 1 2 ASN : amide:sc= 0.218 K(o=0.56,f=-0.94) USER MOD Set 1.2: 1 11 SER OG : rot -66:sc= 0.345 USER MOD Single : 1 1 CYS N :NH3+ -123:sc= 0.177 (180deg=0) USER MOD Single : 1 4 SER OG : rot 180:sc= 0 USER MOD Single : 1 10 HIS : no HD1:sc= -0.188 X(o=-0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.545 17.991 13.129 1.00 0.00 N ATOM 2 CA CYS 1 1 13.384 19.209 13.150 1.00 0.00 C ATOM 3 C CYS 1 1 14.808 18.841 12.909 1.00 0.00 C ATOM 4 O CYS 1 1 15.087 17.698 12.550 1.00 0.00 O ATOM 5 CB CYS 1 1 13.099 19.936 14.476 1.00 0.00 C ATOM 6 SG CYS 1 1 13.935 21.502 14.853 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.801 18.094 12.409 1.00 0.00 H new ATOM 0 H2 CYS 1 1 13.136 17.166 12.901 1.00 0.00 H new ATOM 0 H3 CYS 1 1 12.107 17.855 14.062 1.00 0.00 H new ATOM 0 HA CYS 1 1 13.147 19.908 12.348 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.026 20.123 14.518 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 13.333 19.242 15.283 1.00 0.00 H new ATOM 13 N ASN 1 2 15.776 19.768 13.015 1.00 0.00 N ATOM 14 CA ASN 1 2 17.117 19.452 12.633 1.00 0.00 C ATOM 15 C ASN 1 2 17.868 18.953 13.820 1.00 0.00 C ATOM 16 O ASN 1 2 18.930 19.448 14.196 1.00 0.00 O ATOM 17 CB ASN 1 2 17.875 20.553 11.871 1.00 0.00 C ATOM 18 CG ASN 1 2 17.648 21.909 12.524 1.00 0.00 C ATOM 19 OD1 ASN 1 2 16.700 22.638 12.234 1.00 0.00 O ATOM 20 ND2 ASN 1 2 18.570 22.236 13.467 1.00 0.00 N ATOM 0 H ASN 1 2 15.636 20.718 13.358 1.00 0.00 H new ATOM 0 HA ASN 1 2 17.040 18.661 11.887 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 18.941 20.324 11.856 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 17.540 20.582 10.834 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 18.494 23.120 13.970 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 19.339 21.597 13.672 1.00 0.00 H new ATOM 27 N CYS 1 3 17.350 17.883 14.449 1.00 0.00 N ATOM 28 CA CYS 1 3 17.913 17.280 15.617 1.00 0.00 C ATOM 29 C CYS 1 3 18.947 16.282 15.221 1.00 0.00 C ATOM 30 O CYS 1 3 18.890 15.091 15.524 1.00 0.00 O ATOM 31 CB CYS 1 3 16.825 16.673 16.518 1.00 0.00 C ATOM 32 SG CYS 1 3 17.487 15.969 18.056 1.00 0.00 S ATOM 0 H CYS 1 3 16.501 17.417 14.129 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.402 18.051 16.213 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.093 17.443 16.763 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.297 15.895 15.967 1.00 0.00 H new ATOM 37 N SER 1 4 19.965 16.746 14.475 1.00 0.00 N ATOM 38 CA SER 1 4 21.053 15.940 14.015 1.00 0.00 C ATOM 39 C SER 1 4 22.160 16.020 15.008 1.00 0.00 C ATOM 40 O SER 1 4 22.130 16.808 15.954 1.00 0.00 O ATOM 41 CB SER 1 4 21.486 16.311 12.586 1.00 0.00 C ATOM 42 OG SER 1 4 20.341 16.575 11.789 1.00 0.00 O ATOM 0 H SER 1 4 20.033 17.720 14.181 1.00 0.00 H new ATOM 0 HA SER 1 4 20.733 14.900 13.943 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.134 17.187 12.609 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.065 15.497 12.149 1.00 0.00 H new ATOM 0 HG SER 1 4 20.622 16.812 10.881 1.00 0.00 H new ATOM 48 N ARG 1 5 23.209 15.188 14.872 1.00 0.00 N ATOM 49 CA ARG 1 5 24.282 15.120 15.815 1.00 0.00 C ATOM 50 C ARG 1 5 25.093 16.370 15.848 1.00 0.00 C ATOM 51 O ARG 1 5 25.467 16.859 16.913 1.00 0.00 O ATOM 52 CB ARG 1 5 25.188 13.901 15.575 1.00 0.00 C ATOM 53 CG ARG 1 5 24.573 12.588 16.064 1.00 0.00 C ATOM 54 CD ARG 1 5 25.218 11.369 15.405 1.00 0.00 C ATOM 55 NE ARG 1 5 24.836 10.177 16.213 1.00 0.00 N ATOM 56 CZ ARG 1 5 25.556 9.017 16.192 1.00 0.00 C ATOM 57 NH1 ARG 1 5 26.509 8.791 15.243 1.00 0.00 N ATOM 58 NH2 ARG 1 5 25.311 8.080 17.153 1.00 0.00 N ATOM 0 H ARG 1 5 23.313 14.546 14.086 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.811 15.005 16.791 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 25.402 13.820 14.509 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 26.141 14.059 16.081 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 24.686 12.516 17.146 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 23.503 12.589 15.854 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 24.875 11.262 14.376 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 26.302 11.479 15.370 1.00 0.00 H new ATOM 0 HE ARG 1 5 24.006 10.229 16.804 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 26.696 9.496 14.530 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 27.035 7.917 15.246 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 24.603 8.254 17.866 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 25.836 7.205 17.158 1.00 0.00 H new ATOM 72 N TRP 1 6 25.370 16.973 14.677 1.00 0.00 N ATOM 73 CA TRP 1 6 25.918 18.291 14.594 1.00 0.00 C ATOM 74 C TRP 1 6 24.856 19.335 14.568 1.00 0.00 C ATOM 75 O TRP 1 6 24.856 20.227 13.719 1.00 0.00 O ATOM 76 CB TRP 1 6 26.881 18.442 13.405 1.00 0.00 C ATOM 77 CG TRP 1 6 28.339 18.387 13.795 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.370 17.567 13.439 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.904 19.418 14.626 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.538 18.017 13.996 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.276 19.153 14.724 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.343 20.510 15.228 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 31.099 19.992 15.423 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 29.188 21.355 15.909 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.538 21.106 16.001 1.00 0.00 C ATOM 0 H TRP 1 6 25.210 16.535 13.770 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.501 18.443 15.503 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.677 17.653 12.681 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.683 19.391 12.906 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 29.279 16.693 12.811 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.453 17.580 13.888 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.282 20.701 15.171 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 32.155 19.786 15.518 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 28.782 22.236 16.383 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 31.169 21.799 16.538 1.00 0.00 H new ATOM 96 N ALA 1 7 23.901 19.339 15.514 1.00 0.00 N ATOM 97 CA ALA 1 7 22.990 20.432 15.655 1.00 0.00 C ATOM 98 C ALA 1 7 23.600 21.544 16.438 1.00 0.00 C ATOM 99 O ALA 1 7 23.430 21.652 17.651 1.00 0.00 O ATOM 100 CB ALA 1 7 21.644 20.020 16.272 1.00 0.00 C ATOM 0 H ALA 1 7 23.759 18.583 16.184 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.782 20.782 14.644 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 20.998 20.894 16.352 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.167 19.273 15.638 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 21.812 19.601 17.264 1.00 0.00 H new ATOM 106 N ARG 1 8 24.365 22.418 15.760 1.00 0.00 N ATOM 107 CA ARG 1 8 25.069 23.482 16.405 1.00 0.00 C ATOM 108 C ARG 1 8 24.229 24.705 16.544 1.00 0.00 C ATOM 109 O ARG 1 8 24.346 25.476 17.496 1.00 0.00 O ATOM 110 CB ARG 1 8 26.396 23.769 15.683 1.00 0.00 C ATOM 111 CG ARG 1 8 26.398 24.707 14.473 1.00 0.00 C ATOM 112 CD ARG 1 8 27.850 24.837 14.009 1.00 0.00 C ATOM 113 NE ARG 1 8 28.555 25.754 14.949 1.00 0.00 N ATOM 114 CZ ARG 1 8 29.915 25.875 14.960 1.00 0.00 C ATOM 115 NH1 ARG 1 8 30.679 25.349 13.959 1.00 0.00 N ATOM 116 NH2 ARG 1 8 30.530 26.532 15.986 1.00 0.00 N ATOM 0 H ARG 1 8 24.497 22.386 14.749 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.306 23.160 17.419 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 27.088 24.180 16.418 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.807 22.813 15.358 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 25.773 24.308 13.675 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.990 25.682 14.740 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 28.334 23.861 13.995 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 27.891 25.228 12.992 1.00 0.00 H new ATOM 0 HE ARG 1 8 28.004 26.308 15.605 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 30.235 24.855 13.185 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 31.694 25.450 13.985 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 29.974 26.931 16.742 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 31.546 26.624 15.997 1.00 0.00 H new ATOM 130 N ASP 1 9 23.312 24.873 15.575 1.00 0.00 N ATOM 131 CA ASP 1 9 22.329 25.911 15.533 1.00 0.00 C ATOM 132 C ASP 1 9 21.308 25.784 16.610 1.00 0.00 C ATOM 133 O ASP 1 9 21.293 24.849 17.407 1.00 0.00 O ATOM 134 CB ASP 1 9 21.706 26.020 14.130 1.00 0.00 C ATOM 135 CG ASP 1 9 20.843 24.814 13.790 1.00 0.00 C ATOM 136 OD1 ASP 1 9 19.619 24.848 14.088 1.00 0.00 O ATOM 137 OD2 ASP 1 9 21.374 23.843 13.187 1.00 0.00 O ATOM 0 H ASP 1 9 23.254 24.246 14.773 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.841 26.852 15.735 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 21.102 26.925 14.072 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 22.499 26.118 13.389 1.00 0.00 H new ATOM 142 N HIS 1 10 20.405 26.776 16.724 1.00 0.00 N ATOM 143 CA HIS 1 10 19.556 26.887 17.869 1.00 0.00 C ATOM 144 C HIS 1 10 18.247 26.194 17.706 1.00 0.00 C ATOM 145 O HIS 1 10 17.476 26.087 18.658 1.00 0.00 O ATOM 146 CB HIS 1 10 19.345 28.353 18.282 1.00 0.00 C ATOM 147 CG HIS 1 10 20.641 29.096 18.406 1.00 0.00 C ATOM 148 ND1 HIS 1 10 20.697 30.474 18.456 1.00 0.00 N ATOM 149 CD2 HIS 1 10 21.912 28.664 18.625 1.00 0.00 C ATOM 150 CE1 HIS 1 10 21.998 30.804 18.682 1.00 0.00 C ATOM 151 NE2 HIS 1 10 22.768 29.736 18.777 1.00 0.00 N ATOM 0 H HIS 1 10 20.263 27.502 16.021 1.00 0.00 H new ATOM 0 HA HIS 1 10 20.084 26.373 18.672 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 18.712 28.849 17.546 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 18.815 28.388 19.234 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 22.210 27.627 18.673 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 22.357 31.818 18.773 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 23.776 29.709 18.930 1.00 0.00 H new ATOM 159 N SER 1 11 17.938 25.677 16.503 1.00 0.00 N ATOM 160 CA SER 1 11 16.703 25.026 16.194 1.00 0.00 C ATOM 161 C SER 1 11 16.706 23.599 16.621 1.00 0.00 C ATOM 162 O SER 1 11 16.603 22.668 15.823 1.00 0.00 O ATOM 163 CB SER 1 11 16.347 25.135 14.703 1.00 0.00 C ATOM 164 OG SER 1 11 15.002 24.757 14.448 1.00 0.00 O ATOM 0 H SER 1 11 18.579 25.715 15.710 1.00 0.00 H new ATOM 0 HA SER 1 11 15.934 25.550 16.761 1.00 0.00 H new ATOM 0 HB2 SER 1 11 16.506 26.160 14.366 1.00 0.00 H new ATOM 0 HB3 SER 1 11 17.018 24.501 14.123 1.00 0.00 H new ATOM 0 HG SER 1 11 14.890 23.801 14.632 1.00 0.00 H new ATOM 170 N ARG 1 12 16.829 23.353 17.938 1.00 0.00 N ATOM 171 CA ARG 1 12 17.045 22.039 18.458 1.00 0.00 C ATOM 172 C ARG 1 12 15.760 21.460 18.943 1.00 0.00 C ATOM 173 O ARG 1 12 15.528 21.280 20.137 1.00 0.00 O ATOM 174 CB ARG 1 12 18.088 21.995 19.588 1.00 0.00 C ATOM 175 CG ARG 1 12 18.526 20.583 19.978 1.00 0.00 C ATOM 176 CD ARG 1 12 19.608 20.526 21.058 1.00 0.00 C ATOM 177 NE ARG 1 12 20.226 19.175 20.941 1.00 0.00 N ATOM 178 CZ ARG 1 12 21.350 18.957 20.198 1.00 0.00 C ATOM 179 NH1 ARG 1 12 22.233 19.957 19.907 1.00 0.00 N ATOM 180 NH2 ARG 1 12 21.676 17.714 19.739 1.00 0.00 N ATOM 0 H ARG 1 12 16.778 24.079 18.653 1.00 0.00 H new ATOM 0 HA ARG 1 12 17.442 21.445 17.635 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 18.965 22.564 19.281 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 17.677 22.492 20.467 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 17.654 20.030 20.327 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 18.893 20.072 19.088 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 20.351 21.310 20.910 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 19.180 20.676 22.049 1.00 0.00 H new ATOM 0 HE ARG 1 12 19.796 18.390 21.431 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 22.062 20.903 20.248 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 23.063 19.758 19.349 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 21.073 16.918 19.949 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 22.522 17.580 19.186 1.00 0.00 H new ATOM 194 N CYS 1 13 14.827 21.134 18.032 1.00 0.00 N ATOM 195 CA CYS 1 13 13.536 20.636 18.393 1.00 0.00 C ATOM 196 C CYS 1 13 13.535 19.160 18.601 1.00 0.00 C ATOM 197 O CYS 1 13 12.923 18.399 17.853 1.00 0.00 O ATOM 198 CB CYS 1 13 12.405 21.019 17.424 1.00 0.00 C ATOM 199 SG CYS 1 13 12.752 22.366 16.257 1.00 0.00 S ATOM 0 H CYS 1 13 14.971 21.218 17.026 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.324 21.136 19.338 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.134 20.133 16.850 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.531 21.296 18.014 1.00 0.00 H new ATOM 204 N CYS 1 14 14.267 18.646 19.605 1.00 0.00 N ATOM 205 CA CYS 1 14 14.502 17.240 19.718 1.00 0.00 C ATOM 206 C CYS 1 14 13.414 16.471 20.453 1.00 0.00 C ATOM 207 O CYS 1 14 12.906 15.482 19.860 1.00 0.00 O ATOM 208 CB CYS 1 14 15.853 16.919 20.380 1.00 0.00 C ATOM 209 SG CYS 1 14 17.286 17.468 19.408 1.00 0.00 S ATOM 210 OXT CYS 1 14 13.057 16.787 21.620 1.00 0.00 O ATOM 0 H CYS 1 14 14.697 19.206 20.341 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.503 16.905 18.681 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 15.888 17.390 21.362 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 15.923 15.843 20.540 1.00 0.00 H new TER 215 CYS 1 14