USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 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 10 HIS :FLIP no HD1:sc= 0.0411 F(o=-0.68,f=0.041) USER MOD Set 1.2: 1 11 SER OG : rot 180:sc= 0 USER MOD Single : 1 1 CYS N :NH3+ -143:sc= 0.149 (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 ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.164 16.509 13.142 1.00 0.00 N ATOM 2 CA CYS 1 1 12.783 17.823 12.857 1.00 0.00 C ATOM 3 C CYS 1 1 14.134 17.633 12.260 1.00 0.00 C ATOM 4 O CYS 1 1 14.487 16.509 11.903 1.00 0.00 O ATOM 5 CB CYS 1 1 12.826 18.690 14.128 1.00 0.00 C ATOM 6 SG CYS 1 1 12.263 20.397 13.866 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.143 16.557 12.948 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.597 15.783 12.537 1.00 0.00 H new ATOM 0 H3 CYS 1 1 12.316 16.263 14.141 1.00 0.00 H new ATOM 0 HA CYS 1 1 12.173 18.357 12.128 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.206 18.226 14.895 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 13.846 18.708 14.511 1.00 0.00 H new ATOM 13 N ASN 1 2 14.998 18.660 12.165 1.00 0.00 N ATOM 14 CA ASN 1 2 16.333 18.399 11.725 1.00 0.00 C ATOM 15 C ASN 1 2 17.233 18.103 12.875 1.00 0.00 C ATOM 16 O ASN 1 2 18.302 18.696 13.014 1.00 0.00 O ATOM 17 CB ASN 1 2 16.993 19.472 10.843 1.00 0.00 C ATOM 18 CG ASN 1 2 16.078 19.856 9.689 1.00 0.00 C ATOM 19 OD1 ASN 1 2 15.819 19.024 8.822 1.00 0.00 O ATOM 20 ND2 ASN 1 2 15.564 21.113 9.615 1.00 0.00 N ATOM 0 H ASN 1 2 14.785 19.633 12.383 1.00 0.00 H new ATOM 0 HA ASN 1 2 16.206 17.530 11.080 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 17.220 20.354 11.442 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 17.940 19.098 10.454 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 14.959 21.371 8.836 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 15.784 21.797 10.339 1.00 0.00 H new ATOM 27 N CYS 1 3 16.854 17.147 13.742 1.00 0.00 N ATOM 28 CA CYS 1 3 17.545 16.801 14.944 1.00 0.00 C ATOM 29 C CYS 1 3 18.719 15.922 14.684 1.00 0.00 C ATOM 30 O CYS 1 3 18.706 14.721 14.953 1.00 0.00 O ATOM 31 CB CYS 1 3 16.630 16.182 16.016 1.00 0.00 C ATOM 32 SG CYS 1 3 17.475 15.828 17.583 1.00 0.00 S ATOM 0 H CYS 1 3 16.017 16.584 13.594 1.00 0.00 H new ATOM 0 HA CYS 1 3 17.910 17.746 15.346 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 15.799 16.861 16.207 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.203 15.258 15.627 1.00 0.00 H new ATOM 37 N SER 1 4 19.810 16.508 14.160 1.00 0.00 N ATOM 38 CA SER 1 4 21.070 15.856 13.981 1.00 0.00 C ATOM 39 C SER 1 4 21.975 16.118 15.135 1.00 0.00 C ATOM 40 O SER 1 4 21.798 17.083 15.877 1.00 0.00 O ATOM 41 CB SER 1 4 21.755 16.320 12.685 1.00 0.00 C ATOM 42 OG SER 1 4 20.883 16.162 11.576 1.00 0.00 O ATOM 0 H SER 1 4 19.814 17.479 13.847 1.00 0.00 H new ATOM 0 HA SER 1 4 20.873 14.786 13.916 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.050 17.365 12.777 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.667 15.745 12.523 1.00 0.00 H new ATOM 0 HG SER 1 4 21.334 16.464 10.760 1.00 0.00 H new ATOM 48 N ARG 1 5 22.999 15.271 15.340 1.00 0.00 N ATOM 49 CA ARG 1 5 24.002 15.382 16.354 1.00 0.00 C ATOM 50 C ARG 1 5 24.798 16.637 16.247 1.00 0.00 C ATOM 51 O ARG 1 5 25.073 17.302 17.244 1.00 0.00 O ATOM 52 CB ARG 1 5 25.004 14.216 16.375 1.00 0.00 C ATOM 53 CG ARG 1 5 24.526 12.959 17.106 1.00 0.00 C ATOM 54 CD ARG 1 5 25.490 11.786 16.916 1.00 0.00 C ATOM 55 NE ARG 1 5 25.173 10.771 17.959 1.00 0.00 N ATOM 56 CZ ARG 1 5 25.758 10.759 19.191 1.00 0.00 C ATOM 57 NH1 ARG 1 5 26.956 11.365 19.441 1.00 0.00 N ATOM 58 NH2 ARG 1 5 25.129 10.145 20.235 1.00 0.00 N ATOM 0 H ARG 1 5 23.135 14.448 14.753 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.420 15.374 17.275 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 25.247 13.948 15.347 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.927 14.560 16.842 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 24.422 13.175 18.169 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 23.538 12.680 16.740 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 25.381 11.358 15.919 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 26.523 12.120 17.008 1.00 0.00 H new ATOM 0 HE ARG 1 5 24.485 10.050 17.741 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 27.448 11.851 18.691 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 27.359 11.332 20.378 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 24.224 9.697 20.093 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 25.564 10.134 21.158 1.00 0.00 H new ATOM 72 N TRP 1 6 25.187 17.030 15.021 1.00 0.00 N ATOM 73 CA TRP 1 6 25.799 18.285 14.713 1.00 0.00 C ATOM 74 C TRP 1 6 24.822 19.409 14.761 1.00 0.00 C ATOM 75 O TRP 1 6 24.587 20.116 13.782 1.00 0.00 O ATOM 76 CB TRP 1 6 26.573 18.240 13.384 1.00 0.00 C ATOM 77 CG TRP 1 6 28.068 18.273 13.588 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.063 17.353 13.421 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.697 19.470 14.082 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.274 17.921 13.714 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.072 19.212 14.143 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.173 20.674 14.463 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.934 20.173 14.599 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 29.051 21.625 14.925 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.402 21.378 14.992 1.00 0.00 C ATOM 0 H TRP 1 6 25.067 16.438 14.199 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.535 18.478 15.494 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.303 17.335 12.840 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.275 19.085 12.764 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 28.917 16.331 13.105 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.180 17.461 13.628 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.113 20.870 14.403 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 31.997 19.990 14.648 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 28.672 22.586 15.242 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 31.061 22.149 15.362 1.00 0.00 H new ATOM 96 N ALA 1 7 24.217 19.675 15.933 1.00 0.00 N ATOM 97 CA ALA 1 7 23.440 20.841 16.213 1.00 0.00 C ATOM 98 C ALA 1 7 24.326 22.019 16.435 1.00 0.00 C ATOM 99 O ALA 1 7 24.905 22.224 17.500 1.00 0.00 O ATOM 100 CB ALA 1 7 22.505 20.592 17.408 1.00 0.00 C ATOM 0 H ALA 1 7 24.274 19.040 16.729 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.813 21.063 15.349 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.921 21.491 17.607 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.832 19.766 17.178 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 23.098 20.343 18.288 1.00 0.00 H new ATOM 106 N ARG 1 8 24.498 22.826 15.374 1.00 0.00 N ATOM 107 CA ARG 1 8 25.271 24.029 15.333 1.00 0.00 C ATOM 108 C ARG 1 8 24.449 25.151 15.867 1.00 0.00 C ATOM 109 O ARG 1 8 24.882 25.983 16.664 1.00 0.00 O ATOM 110 CB ARG 1 8 25.684 24.227 13.865 1.00 0.00 C ATOM 111 CG ARG 1 8 25.708 25.667 13.349 1.00 0.00 C ATOM 112 CD ARG 1 8 26.083 25.620 11.867 1.00 0.00 C ATOM 113 NE ARG 1 8 26.394 27.004 11.410 1.00 0.00 N ATOM 114 CZ ARG 1 8 25.532 27.754 10.663 1.00 0.00 C ATOM 115 NH1 ARG 1 8 24.185 27.538 10.660 1.00 0.00 N ATOM 116 NH2 ARG 1 8 26.051 28.733 9.864 1.00 0.00 N ATOM 0 H ARG 1 8 24.062 22.621 14.475 1.00 0.00 H new ATOM 0 HA ARG 1 8 26.168 23.984 15.951 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.678 23.800 13.730 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 25.002 23.652 13.239 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 24.734 26.138 13.483 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 26.430 26.262 13.908 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 26.944 24.969 11.715 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 25.262 25.204 11.282 1.00 0.00 H new ATOM 0 HE ARG 1 8 27.294 27.410 11.668 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 23.787 26.792 11.231 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 23.576 28.122 10.087 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 27.059 28.888 9.837 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 25.431 29.309 9.295 1.00 0.00 H new ATOM 130 N ASP 1 9 23.182 25.193 15.420 1.00 0.00 N ATOM 131 CA ASP 1 9 22.238 26.218 15.746 1.00 0.00 C ATOM 132 C ASP 1 9 21.561 25.886 17.031 1.00 0.00 C ATOM 133 O ASP 1 9 21.358 24.720 17.364 1.00 0.00 O ATOM 134 CB ASP 1 9 21.182 26.365 14.638 1.00 0.00 C ATOM 135 CG ASP 1 9 21.792 26.345 13.243 1.00 0.00 C ATOM 136 OD1 ASP 1 9 22.573 27.271 12.898 1.00 0.00 O ATOM 137 OD2 ASP 1 9 21.460 25.417 12.459 1.00 0.00 O ATOM 0 H ASP 1 9 22.797 24.479 14.802 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.776 27.161 15.842 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 20.455 25.558 14.724 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.639 27.299 14.780 1.00 0.00 H new ATOM 142 N HIS 1 10 21.127 26.888 17.815 1.00 0.00 N ATOM 143 CA HIS 1 10 20.452 26.631 19.050 1.00 0.00 C ATOM 144 C HIS 1 10 19.056 26.143 18.871 1.00 0.00 C ATOM 145 O HIS 1 10 18.460 25.538 19.762 1.00 0.00 O ATOM 146 CB HIS 1 10 20.415 27.819 20.026 1.00 0.00 C ATOM 147 CG HIS 1 10 19.813 29.096 19.521 1.00 0.00 C ATOM 148 ND1 HIS 1 10 19.669 29.616 18.273 1.00 0.00 N flip ATOM 149 CD2 HIS 1 10 19.469 30.108 20.395 1.00 0.00 C flip ATOM 150 CE1 HIS 1 10 19.270 30.935 18.342 1.00 0.00 C flip ATOM 151 NE2 HIS 1 10 19.168 31.193 19.633 1.00 0.00 N flip ATOM 0 H HIS 1 10 21.243 27.877 17.594 1.00 0.00 H new ATOM 0 HA HIS 1 10 21.068 25.846 19.489 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 19.862 27.511 20.913 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 21.436 28.028 20.344 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 19.444 30.049 21.473 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 19.082 31.609 17.520 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 18.896 32.099 20.014 1.00 0.00 H new ATOM 159 N SER 1 11 18.482 26.373 17.677 1.00 0.00 N ATOM 160 CA SER 1 11 17.145 26.062 17.276 1.00 0.00 C ATOM 161 C SER 1 11 16.869 24.620 17.014 1.00 0.00 C ATOM 162 O SER 1 11 16.306 24.263 15.981 1.00 0.00 O ATOM 163 CB SER 1 11 16.824 26.820 15.976 1.00 0.00 C ATOM 164 OG SER 1 11 17.190 28.186 16.106 1.00 0.00 O ATOM 0 H SER 1 11 19.005 26.819 16.923 1.00 0.00 H new ATOM 0 HA SER 1 11 16.525 26.356 18.123 1.00 0.00 H new ATOM 0 HB2 SER 1 11 17.360 26.369 15.141 1.00 0.00 H new ATOM 0 HB3 SER 1 11 15.760 26.740 15.752 1.00 0.00 H new ATOM 0 HG SER 1 11 16.984 28.661 15.274 1.00 0.00 H new ATOM 170 N ARG 1 12 17.212 23.724 17.956 1.00 0.00 N ATOM 171 CA ARG 1 12 16.949 22.324 17.835 1.00 0.00 C ATOM 172 C ARG 1 12 15.611 21.949 18.372 1.00 0.00 C ATOM 173 O ARG 1 12 15.162 22.491 19.382 1.00 0.00 O ATOM 174 CB ARG 1 12 18.052 21.397 18.374 1.00 0.00 C ATOM 175 CG ARG 1 12 18.098 21.000 19.851 1.00 0.00 C ATOM 176 CD ARG 1 12 19.495 21.262 20.419 1.00 0.00 C ATOM 177 NE ARG 1 12 19.567 20.646 21.773 1.00 0.00 N ATOM 178 CZ ARG 1 12 20.030 19.393 22.057 1.00 0.00 C ATOM 179 NH1 ARG 1 12 20.299 18.464 21.095 1.00 0.00 N ATOM 180 NH2 ARG 1 12 20.226 19.082 23.372 1.00 0.00 N ATOM 0 H ARG 1 12 17.684 23.979 18.824 1.00 0.00 H new ATOM 0 HA ARG 1 12 16.945 22.155 16.758 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 18.003 20.474 17.797 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 19.007 21.868 18.141 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 17.356 21.568 20.412 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 17.843 19.946 19.961 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 20.257 20.836 19.766 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 19.687 22.333 20.478 1.00 0.00 H new ATOM 0 HE ARG 1 12 19.242 21.210 22.558 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 20.156 18.692 20.111 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 20.644 17.541 21.359 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 20.028 19.774 24.095 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 20.571 18.158 23.632 1.00 0.00 H new ATOM 194 N CYS 1 13 14.880 21.019 17.732 1.00 0.00 N ATOM 195 CA CYS 1 13 13.532 20.709 18.094 1.00 0.00 C ATOM 196 C CYS 1 13 13.413 19.498 18.954 1.00 0.00 C ATOM 197 O CYS 1 13 12.301 19.112 19.310 1.00 0.00 O ATOM 198 CB CYS 1 13 12.669 20.406 16.857 1.00 0.00 C ATOM 199 SG CYS 1 13 13.119 21.402 15.406 1.00 0.00 S ATOM 0 H CYS 1 13 15.233 20.471 16.947 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.194 21.596 18.631 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.763 19.349 16.607 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.622 20.584 17.101 1.00 0.00 H new ATOM 204 N CYS 1 14 14.533 18.811 19.239 1.00 0.00 N ATOM 205 CA CYS 1 14 14.611 17.423 19.573 1.00 0.00 C ATOM 206 C CYS 1 14 13.710 16.924 20.693 1.00 0.00 C ATOM 207 O CYS 1 14 13.717 17.499 21.815 1.00 0.00 O ATOM 208 CB CYS 1 14 16.063 17.055 19.926 1.00 0.00 C ATOM 209 SG CYS 1 14 17.289 17.529 18.673 1.00 0.00 S ATOM 210 OXT CYS 1 14 12.991 15.912 20.479 1.00 0.00 O ATOM 0 H CYS 1 14 15.449 19.259 19.235 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.246 16.927 18.674 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 16.325 17.532 20.871 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 16.123 15.978 20.085 1.00 0.00 H new