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+ -122:sc= 0.0911 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= 0.423 K(o=0.42,f=-0.23) USER MOD Single : 1 4 SER OG : rot 180:sc= 0.038 USER MOD Single : 1 10 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.52) USER MOD Single : 1 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 11.515 17.177 13.550 1.00 0.00 N ATOM 2 CA CYS 1 1 12.380 18.366 13.375 1.00 0.00 C ATOM 3 C CYS 1 1 13.795 17.992 13.096 1.00 0.00 C ATOM 4 O CYS 1 1 14.142 16.812 13.083 1.00 0.00 O ATOM 5 CB CYS 1 1 12.144 19.317 14.560 1.00 0.00 C ATOM 6 SG CYS 1 1 12.963 20.938 14.597 1.00 0.00 S ATOM 0 H1 CYS 1 1 10.741 17.205 12.856 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.078 16.314 13.407 1.00 0.00 H new ATOM 0 H3 CYS 1 1 11.118 17.175 14.511 1.00 0.00 H new ATOM 0 HA CYS 1 1 12.109 18.923 12.478 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 11.070 19.494 14.625 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 12.435 18.785 15.466 1.00 0.00 H new ATOM 13 N ASN 1 2 14.691 18.958 12.827 1.00 0.00 N ATOM 14 CA ASN 1 2 15.998 18.643 12.339 1.00 0.00 C ATOM 15 C ASN 1 2 16.936 18.432 13.477 1.00 0.00 C ATOM 16 O ASN 1 2 17.876 19.189 13.713 1.00 0.00 O ATOM 17 CB ASN 1 2 16.589 19.646 11.333 1.00 0.00 C ATOM 18 CG ASN 1 2 16.203 21.083 11.653 1.00 0.00 C ATOM 19 OD1 ASN 1 2 15.515 21.755 10.887 1.00 0.00 O ATOM 20 ND2 ASN 1 2 16.659 21.588 12.831 1.00 0.00 N ATOM 0 H ASN 1 2 14.512 19.955 12.947 1.00 0.00 H new ATOM 0 HA ASN 1 2 15.872 17.722 11.770 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 17.675 19.556 11.330 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 16.246 19.395 10.329 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.432 22.546 13.097 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 17.228 21.009 13.448 1.00 0.00 H new ATOM 27 N CYS 1 3 16.713 17.374 14.277 1.00 0.00 N ATOM 28 CA CYS 1 3 17.479 17.086 15.449 1.00 0.00 C ATOM 29 C CYS 1 3 18.631 16.199 15.121 1.00 0.00 C ATOM 30 O CYS 1 3 18.680 15.022 15.476 1.00 0.00 O ATOM 31 CB CYS 1 3 16.583 16.585 16.595 1.00 0.00 C ATOM 32 SG CYS 1 3 17.482 16.209 18.127 1.00 0.00 S ATOM 0 H CYS 1 3 15.973 16.695 14.101 1.00 0.00 H new ATOM 0 HA CYS 1 3 17.921 18.008 15.827 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 15.826 17.340 16.807 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.057 15.689 16.266 1.00 0.00 H new ATOM 37 N SER 1 4 19.647 16.741 14.427 1.00 0.00 N ATOM 38 CA SER 1 4 20.917 16.103 14.266 1.00 0.00 C ATOM 39 C SER 1 4 21.851 16.548 15.338 1.00 0.00 C ATOM 40 O SER 1 4 21.500 17.335 16.216 1.00 0.00 O ATOM 41 CB SER 1 4 21.554 16.397 12.897 1.00 0.00 C ATOM 42 OG SER 1 4 22.595 15.485 12.580 1.00 0.00 O ATOM 0 H SER 1 4 19.584 17.648 13.965 1.00 0.00 H new ATOM 0 HA SER 1 4 20.741 15.029 14.332 1.00 0.00 H new ATOM 0 HB2 SER 1 4 20.786 16.352 12.124 1.00 0.00 H new ATOM 0 HB3 SER 1 4 21.950 17.412 12.894 1.00 0.00 H new ATOM 0 HG SER 1 4 22.969 15.708 11.702 1.00 0.00 H new ATOM 48 N ARG 1 5 23.098 16.045 15.342 1.00 0.00 N ATOM 49 CA ARG 1 5 24.085 16.413 16.308 1.00 0.00 C ATOM 50 C ARG 1 5 25.014 17.503 15.897 1.00 0.00 C ATOM 51 O ARG 1 5 25.441 18.276 16.754 1.00 0.00 O ATOM 52 CB ARG 1 5 24.867 15.182 16.797 1.00 0.00 C ATOM 53 CG ARG 1 5 24.011 14.230 17.635 1.00 0.00 C ATOM 54 CD ARG 1 5 24.667 12.871 17.887 1.00 0.00 C ATOM 55 NE ARG 1 5 23.800 12.121 18.839 1.00 0.00 N ATOM 56 CZ ARG 1 5 23.971 12.114 20.193 1.00 0.00 C ATOM 57 NH1 ARG 1 5 24.884 12.909 20.825 1.00 0.00 N ATOM 58 NH2 ARG 1 5 23.210 11.263 20.941 1.00 0.00 N ATOM 0 H ARG 1 5 23.428 15.366 14.657 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.511 16.837 17.132 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 25.264 14.644 15.936 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.721 15.511 17.389 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 23.792 14.701 18.593 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 23.057 14.075 17.131 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 24.776 12.320 16.953 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 25.667 13.000 18.300 1.00 0.00 H new ATOM 0 HE ARG 1 5 23.028 11.577 18.453 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 25.472 13.541 20.282 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 24.978 12.871 21.840 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 22.532 10.651 20.486 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 23.319 11.239 21.955 1.00 0.00 H new ATOM 72 N TRP 1 6 25.402 17.646 14.617 1.00 0.00 N ATOM 73 CA TRP 1 6 26.384 18.608 14.223 1.00 0.00 C ATOM 74 C TRP 1 6 26.019 20.032 14.467 1.00 0.00 C ATOM 75 O TRP 1 6 26.739 20.733 15.176 1.00 0.00 O ATOM 76 CB TRP 1 6 26.927 18.422 12.796 1.00 0.00 C ATOM 77 CG TRP 1 6 28.158 17.549 12.738 1.00 0.00 C ATOM 78 CD1 TRP 1 6 28.423 16.334 12.176 1.00 0.00 C ATOM 79 CD2 TRP 1 6 29.373 17.971 13.386 1.00 0.00 C ATOM 80 NE1 TRP 1 6 29.712 15.962 12.451 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.304 16.940 13.215 1.00 0.00 C ATOM 82 CE3 TRP 1 6 29.685 19.109 14.078 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 31.552 17.041 13.767 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 30.952 19.206 14.604 1.00 0.00 C ATOM 85 CH2 TRP 1 6 31.865 18.189 14.456 1.00 0.00 C ATOM 0 H TRP 1 6 25.031 17.089 13.848 1.00 0.00 H new ATOM 0 HA TRP 1 6 27.198 18.380 14.911 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.148 17.983 12.172 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 27.162 19.399 12.373 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 27.720 15.752 11.599 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 30.160 15.100 12.140 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 28.963 19.902 14.207 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 32.271 16.242 13.664 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 31.235 20.098 15.143 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 32.848 18.294 14.890 1.00 0.00 H new ATOM 96 N ALA 1 7 24.890 20.543 13.943 1.00 0.00 N ATOM 97 CA ALA 1 7 24.475 21.878 14.240 1.00 0.00 C ATOM 98 C ALA 1 7 23.784 21.936 15.560 1.00 0.00 C ATOM 99 O ALA 1 7 22.616 21.580 15.708 1.00 0.00 O ATOM 100 CB ALA 1 7 23.588 22.475 13.134 1.00 0.00 C ATOM 0 H ALA 1 7 24.267 20.034 13.316 1.00 0.00 H new ATOM 0 HA ALA 1 7 25.377 22.488 14.290 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 23.299 23.490 13.407 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 24.141 22.495 12.195 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 22.694 21.863 13.015 1.00 0.00 H new ATOM 106 N ARG 1 8 24.545 22.378 16.578 1.00 0.00 N ATOM 107 CA ARG 1 8 24.198 22.464 17.962 1.00 0.00 C ATOM 108 C ARG 1 8 23.436 23.712 18.249 1.00 0.00 C ATOM 109 O ARG 1 8 22.457 23.715 18.995 1.00 0.00 O ATOM 110 CB ARG 1 8 25.535 22.347 18.714 1.00 0.00 C ATOM 111 CG ARG 1 8 25.561 23.002 20.096 1.00 0.00 C ATOM 112 CD ARG 1 8 26.879 22.673 20.799 1.00 0.00 C ATOM 113 NE ARG 1 8 26.731 23.090 22.222 1.00 0.00 N ATOM 114 CZ ARG 1 8 27.193 22.372 23.287 1.00 0.00 C ATOM 115 NH1 ARG 1 8 28.091 21.356 23.128 1.00 0.00 N ATOM 116 NH2 ARG 1 8 26.769 22.685 24.546 1.00 0.00 N ATOM 0 H ARG 1 8 25.496 22.707 16.412 1.00 0.00 H new ATOM 0 HA ARG 1 8 23.521 21.673 18.285 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 25.781 21.291 18.825 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.319 22.794 18.102 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 25.449 24.082 19.999 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 24.721 22.647 20.693 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 27.097 21.607 20.730 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 27.709 23.199 20.328 1.00 0.00 H new ATOM 0 HE ARG 1 8 26.253 23.970 22.413 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 28.432 21.118 22.197 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 28.421 20.835 23.941 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 26.111 23.451 24.687 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 27.110 22.152 25.346 1.00 0.00 H new ATOM 130 N ASP 1 9 23.846 24.834 17.632 1.00 0.00 N ATOM 131 CA ASP 1 9 23.251 26.121 17.819 1.00 0.00 C ATOM 132 C ASP 1 9 21.861 26.205 17.288 1.00 0.00 C ATOM 133 O ASP 1 9 20.998 26.782 17.947 1.00 0.00 O ATOM 134 CB ASP 1 9 23.964 27.256 17.065 1.00 0.00 C ATOM 135 CG ASP 1 9 25.323 27.547 17.686 1.00 0.00 C ATOM 136 OD1 ASP 1 9 26.321 26.858 17.343 1.00 0.00 O ATOM 137 OD2 ASP 1 9 25.411 28.483 18.524 1.00 0.00 O ATOM 0 H ASP 1 9 24.626 24.845 16.974 1.00 0.00 H new ATOM 0 HA ASP 1 9 23.310 26.238 18.901 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 24.089 26.981 16.018 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 23.349 28.156 17.087 1.00 0.00 H new ATOM 142 N HIS 1 10 21.666 25.703 16.055 1.00 0.00 N ATOM 143 CA HIS 1 10 20.492 25.884 15.259 1.00 0.00 C ATOM 144 C HIS 1 10 19.297 25.217 15.847 1.00 0.00 C ATOM 145 O HIS 1 10 18.947 24.100 15.469 1.00 0.00 O ATOM 146 CB HIS 1 10 20.626 25.380 13.812 1.00 0.00 C ATOM 147 CG HIS 1 10 21.833 25.861 13.062 1.00 0.00 C ATOM 148 ND1 HIS 1 10 22.201 25.318 11.847 1.00 0.00 N ATOM 149 CD2 HIS 1 10 22.648 26.932 13.256 1.00 0.00 C ATOM 150 CE1 HIS 1 10 23.219 26.084 11.370 1.00 0.00 C ATOM 151 NE2 HIS 1 10 23.519 27.070 12.195 1.00 0.00 N ATOM 0 H HIS 1 10 22.372 25.136 15.586 1.00 0.00 H new ATOM 0 HA HIS 1 10 20.365 26.966 15.246 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 20.641 24.290 13.827 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 19.735 25.679 13.259 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 22.618 27.582 14.118 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 23.721 25.907 10.430 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 24.240 27.781 12.074 1.00 0.00 H new ATOM 159 N SER 1 11 18.653 25.907 16.805 1.00 0.00 N ATOM 160 CA SER 1 11 17.616 25.505 17.704 1.00 0.00 C ATOM 161 C SER 1 11 16.788 24.320 17.344 1.00 0.00 C ATOM 162 O SER 1 11 15.668 24.434 16.850 1.00 0.00 O ATOM 163 CB SER 1 11 16.703 26.674 18.109 1.00 0.00 C ATOM 164 OG SER 1 11 16.206 27.410 17.000 1.00 0.00 O ATOM 0 H SER 1 11 18.899 26.884 16.967 1.00 0.00 H new ATOM 0 HA SER 1 11 18.209 25.161 18.552 1.00 0.00 H new ATOM 0 HB2 SER 1 11 15.863 26.287 18.685 1.00 0.00 H new ATOM 0 HB3 SER 1 11 17.256 27.347 18.765 1.00 0.00 H new ATOM 0 HG SER 1 11 15.632 28.137 17.320 1.00 0.00 H new ATOM 170 N ARG 1 12 17.293 23.093 17.569 1.00 0.00 N ATOM 171 CA ARG 1 12 16.651 21.908 17.092 1.00 0.00 C ATOM 172 C ARG 1 12 15.500 21.534 17.960 1.00 0.00 C ATOM 173 O ARG 1 12 15.558 21.733 19.173 1.00 0.00 O ATOM 174 CB ARG 1 12 17.555 20.666 17.019 1.00 0.00 C ATOM 175 CG ARG 1 12 18.965 20.891 16.470 1.00 0.00 C ATOM 176 CD ARG 1 12 19.975 19.865 16.986 1.00 0.00 C ATOM 177 NE ARG 1 12 20.151 20.109 18.446 1.00 0.00 N ATOM 178 CZ ARG 1 12 20.893 19.308 19.264 1.00 0.00 C ATOM 179 NH1 ARG 1 12 21.551 18.202 18.808 1.00 0.00 N ATOM 180 NH2 ARG 1 12 20.970 19.599 20.596 1.00 0.00 N ATOM 0 H ARG 1 12 18.155 22.922 18.087 1.00 0.00 H new ATOM 0 HA ARG 1 12 16.344 22.175 16.081 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 17.640 20.244 18.021 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 17.061 19.918 16.399 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 18.936 20.849 15.381 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 19.300 21.892 16.742 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 19.618 18.851 16.807 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 20.926 19.965 16.463 1.00 0.00 H new ATOM 0 HE ARG 1 12 19.690 20.921 18.857 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 21.498 17.948 17.822 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 22.095 17.630 19.454 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 20.475 20.409 20.971 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 21.522 19.007 21.216 1.00 0.00 H new ATOM 194 N CYS 1 13 14.415 20.958 17.412 1.00 0.00 N ATOM 195 CA CYS 1 13 13.282 20.532 18.174 1.00 0.00 C ATOM 196 C CYS 1 13 13.440 19.088 18.502 1.00 0.00 C ATOM 197 O CYS 1 13 12.963 18.216 17.778 1.00 0.00 O ATOM 198 CB CYS 1 13 11.942 20.745 17.449 1.00 0.00 C ATOM 199 SG CYS 1 13 11.950 21.914 16.059 1.00 0.00 S ATOM 0 H CYS 1 13 14.323 20.784 16.411 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.251 21.145 19.075 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 11.596 19.779 17.081 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.210 21.088 18.180 1.00 0.00 H new ATOM 204 N CYS 1 14 14.181 18.739 19.569 1.00 0.00 N ATOM 205 CA CYS 1 14 14.456 17.367 19.866 1.00 0.00 C ATOM 206 C CYS 1 14 13.419 16.736 20.783 1.00 0.00 C ATOM 207 O CYS 1 14 13.657 15.584 21.235 1.00 0.00 O ATOM 208 CB CYS 1 14 15.869 17.212 20.455 1.00 0.00 C ATOM 209 SG CYS 1 14 17.187 17.799 19.352 1.00 0.00 S ATOM 210 OXT CYS 1 14 12.330 17.323 21.024 1.00 0.00 O ATOM 0 H CYS 1 14 14.589 19.405 20.225 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.402 16.828 18.920 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 15.923 17.760 21.396 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 16.043 16.161 20.688 1.00 0.00 H new TER 215 CYS 1 14