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 X(o=0.071,f=0.07) USER MOD Set 1.2: 1 11 SER OG : rot -97:sc= 0.0705 USER MOD Single : 1 1 CYS N :NH3+ -114:sc= 0.0491 (180deg=0) USER MOD Single : 1 4 SER OG : rot 98:sc= 0.0996 USER MOD Single : 1 10 HIS : no HD1:sc= -0.0312 X(o=-0.031,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 13.542 18.668 12.073 1.00 0.00 N ATOM 2 CA CYS 1 1 14.241 19.717 12.848 1.00 0.00 C ATOM 3 C CYS 1 1 15.665 19.372 13.118 1.00 0.00 C ATOM 4 O CYS 1 1 16.036 18.200 13.087 1.00 0.00 O ATOM 5 CB CYS 1 1 13.423 20.075 14.100 1.00 0.00 C ATOM 6 SG CYS 1 1 13.943 21.619 14.902 1.00 0.00 S ATOM 0 H1 CYS 1 1 13.286 19.041 11.137 1.00 0.00 H new ATOM 0 H2 CYS 1 1 14.168 17.846 11.959 1.00 0.00 H new ATOM 0 H3 CYS 1 1 12.680 18.379 12.578 1.00 0.00 H new ATOM 0 HA CYS 1 1 14.303 20.623 12.244 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.372 20.157 13.824 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 13.501 19.259 14.819 1.00 0.00 H new ATOM 13 N ASN 1 2 16.539 20.355 13.398 1.00 0.00 N ATOM 14 CA ASN 1 2 17.931 20.069 13.555 1.00 0.00 C ATOM 15 C ASN 1 2 18.287 19.655 14.943 1.00 0.00 C ATOM 16 O ASN 1 2 19.228 20.140 15.567 1.00 0.00 O ATOM 17 CB ASN 1 2 18.956 21.111 13.077 1.00 0.00 C ATOM 18 CG ASN 1 2 18.856 21.376 11.581 1.00 0.00 C ATOM 19 OD1 ASN 1 2 19.667 20.873 10.806 1.00 0.00 O ATOM 20 ND2 ASN 1 2 17.890 22.232 11.151 1.00 0.00 N ATOM 0 H ASN 1 2 16.286 21.336 13.515 1.00 0.00 H new ATOM 0 HA ASN 1 2 18.025 19.242 12.852 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 18.803 22.044 13.620 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 19.961 20.764 13.316 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 17.825 22.472 10.162 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 17.231 22.634 11.818 1.00 0.00 H new ATOM 27 N CYS 1 3 17.617 18.596 15.434 1.00 0.00 N ATOM 28 CA CYS 1 3 18.098 17.721 16.457 1.00 0.00 C ATOM 29 C CYS 1 3 18.906 16.641 15.823 1.00 0.00 C ATOM 30 O CYS 1 3 18.717 15.444 16.032 1.00 0.00 O ATOM 31 CB CYS 1 3 16.941 17.137 17.285 1.00 0.00 C ATOM 32 SG CYS 1 3 17.509 16.145 18.696 1.00 0.00 S ATOM 0 H CYS 1 3 16.689 18.337 15.098 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.725 18.285 17.148 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.315 17.951 17.649 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.316 16.518 16.641 1.00 0.00 H new ATOM 37 N SER 1 4 19.872 17.033 14.972 1.00 0.00 N ATOM 38 CA SER 1 4 20.748 16.180 14.231 1.00 0.00 C ATOM 39 C SER 1 4 21.965 15.938 15.056 1.00 0.00 C ATOM 40 O SER 1 4 22.178 16.641 16.043 1.00 0.00 O ATOM 41 CB SER 1 4 21.065 16.878 12.898 1.00 0.00 C ATOM 42 OG SER 1 4 21.440 18.237 13.075 1.00 0.00 O ATOM 0 H SER 1 4 20.052 18.020 14.790 1.00 0.00 H new ATOM 0 HA SER 1 4 20.301 15.211 14.007 1.00 0.00 H new ATOM 0 HB2 SER 1 4 21.871 16.344 12.394 1.00 0.00 H new ATOM 0 HB3 SER 1 4 20.192 16.826 12.247 1.00 0.00 H new ATOM 0 HG SER 1 4 22.417 18.311 13.060 1.00 0.00 H new ATOM 48 N ARG 1 5 22.833 14.960 14.742 1.00 0.00 N ATOM 49 CA ARG 1 5 24.019 14.750 15.513 1.00 0.00 C ATOM 50 C ARG 1 5 24.965 15.900 15.478 1.00 0.00 C ATOM 51 O ARG 1 5 25.620 16.215 16.471 1.00 0.00 O ATOM 52 CB ARG 1 5 24.750 13.429 15.223 1.00 0.00 C ATOM 53 CG ARG 1 5 25.802 13.455 14.113 1.00 0.00 C ATOM 54 CD ARG 1 5 26.302 12.049 13.778 1.00 0.00 C ATOM 55 NE ARG 1 5 27.166 12.166 12.571 1.00 0.00 N ATOM 56 CZ ARG 1 5 28.481 12.535 12.584 1.00 0.00 C ATOM 57 NH1 ARG 1 5 29.134 12.849 13.741 1.00 0.00 N ATOM 58 NH2 ARG 1 5 29.171 12.572 11.407 1.00 0.00 N ATOM 0 H ARG 1 5 22.715 14.318 13.959 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.638 14.669 16.531 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 25.234 13.099 16.142 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 24.004 12.676 14.967 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 25.378 13.913 13.220 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 26.642 14.077 14.422 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 26.863 11.631 14.614 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 25.464 11.378 13.588 1.00 0.00 H new ATOM 0 HE ARG 1 5 26.744 11.955 11.667 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 28.639 12.812 14.632 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 30.117 13.121 13.714 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 28.704 12.326 10.534 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 30.154 12.846 11.400 1.00 0.00 H new ATOM 72 N TRP 1 6 25.043 16.618 14.344 1.00 0.00 N ATOM 73 CA TRP 1 6 25.713 17.875 14.212 1.00 0.00 C ATOM 74 C TRP 1 6 24.684 18.939 14.387 1.00 0.00 C ATOM 75 O TRP 1 6 24.270 19.596 13.434 1.00 0.00 O ATOM 76 CB TRP 1 6 26.463 17.968 12.872 1.00 0.00 C ATOM 77 CG TRP 1 6 27.961 18.020 13.057 1.00 0.00 C ATOM 78 CD1 TRP 1 6 28.971 17.121 12.872 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.553 19.180 13.671 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.155 17.656 13.311 1.00 0.00 N ATOM 81 CE2 TRP 1 6 29.920 18.915 13.811 1.00 0.00 C ATOM 82 CE3 TRP 1 6 27.997 20.352 14.106 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.749 19.845 14.377 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 28.848 21.276 14.666 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.195 21.034 14.790 1.00 0.00 C ATOM 0 H TRP 1 6 24.616 16.305 13.472 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.485 17.995 14.972 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.205 17.109 12.253 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.134 18.858 12.335 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 28.855 16.136 12.444 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.064 17.194 13.273 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 26.938 20.543 14.014 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 31.805 19.651 14.496 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 28.447 22.216 15.017 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 30.831 21.793 15.221 1.00 0.00 H new ATOM 96 N ALA 1 7 24.176 19.158 15.613 1.00 0.00 N ATOM 97 CA ALA 1 7 23.256 20.208 15.923 1.00 0.00 C ATOM 98 C ALA 1 7 24.001 21.435 16.325 1.00 0.00 C ATOM 99 O ALA 1 7 24.512 21.562 17.435 1.00 0.00 O ATOM 100 CB ALA 1 7 22.279 19.790 17.036 1.00 0.00 C ATOM 0 H ALA 1 7 24.415 18.581 16.420 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.670 20.419 15.028 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.594 20.611 17.246 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.711 18.918 16.713 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 22.839 19.544 17.938 1.00 0.00 H new ATOM 106 N ARG 1 8 24.124 22.390 15.386 1.00 0.00 N ATOM 107 CA ARG 1 8 24.805 23.626 15.621 1.00 0.00 C ATOM 108 C ARG 1 8 23.875 24.722 16.011 1.00 0.00 C ATOM 109 O ARG 1 8 24.108 25.507 16.929 1.00 0.00 O ATOM 110 CB ARG 1 8 25.690 23.989 14.416 1.00 0.00 C ATOM 111 CG ARG 1 8 25.051 24.515 13.128 1.00 0.00 C ATOM 112 CD ARG 1 8 26.150 25.151 12.276 1.00 0.00 C ATOM 113 NE ARG 1 8 26.353 26.526 12.812 1.00 0.00 N ATOM 114 CZ ARG 1 8 26.632 27.606 12.025 1.00 0.00 C ATOM 115 NH1 ARG 1 8 26.998 27.467 10.718 1.00 0.00 N ATOM 116 NH2 ARG 1 8 26.535 28.862 12.553 1.00 0.00 N ATOM 0 H ARG 1 8 23.743 22.302 14.444 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.463 23.491 16.480 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.405 24.740 14.753 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.262 23.099 14.154 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 24.569 23.703 12.583 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 24.277 25.247 13.359 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 27.071 24.571 12.334 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 25.859 25.182 11.226 1.00 0.00 H new ATOM 0 HE ARG 1 8 26.280 26.668 13.819 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 27.069 26.537 10.304 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 27.200 28.293 10.154 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 26.256 28.986 13.526 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 26.741 29.676 11.974 1.00 0.00 H new ATOM 130 N ASP 1 9 22.737 24.807 15.299 1.00 0.00 N ATOM 131 CA ASP 1 9 21.780 25.864 15.401 1.00 0.00 C ATOM 132 C ASP 1 9 20.853 25.697 16.556 1.00 0.00 C ATOM 133 O ASP 1 9 20.792 24.669 17.230 1.00 0.00 O ATOM 134 CB ASP 1 9 21.037 25.969 14.059 1.00 0.00 C ATOM 135 CG ASP 1 9 20.282 27.271 13.830 1.00 0.00 C ATOM 136 OD1 ASP 1 9 20.494 28.257 14.584 1.00 0.00 O ATOM 137 OD2 ASP 1 9 19.456 27.317 12.878 1.00 0.00 O ATOM 0 H ASP 1 9 22.471 24.099 14.615 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.301 26.800 15.603 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 21.759 25.841 13.253 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.330 25.142 13.989 1.00 0.00 H new ATOM 142 N HIS 1 10 20.061 26.749 16.828 1.00 0.00 N ATOM 143 CA HIS 1 10 19.119 26.855 17.898 1.00 0.00 C ATOM 144 C HIS 1 10 17.870 26.079 17.661 1.00 0.00 C ATOM 145 O HIS 1 10 17.064 25.882 18.569 1.00 0.00 O ATOM 146 CB HIS 1 10 18.716 28.312 18.182 1.00 0.00 C ATOM 147 CG HIS 1 10 19.841 29.302 18.138 1.00 0.00 C ATOM 148 ND1 HIS 1 10 20.966 29.217 18.933 1.00 0.00 N ATOM 149 CD2 HIS 1 10 19.938 30.479 17.465 1.00 0.00 C ATOM 150 CE1 HIS 1 10 21.678 30.354 18.712 1.00 0.00 C ATOM 151 NE2 HIS 1 10 21.098 31.139 17.823 1.00 0.00 N ATOM 0 H HIS 1 10 20.082 27.591 16.253 1.00 0.00 H new ATOM 0 HA HIS 1 10 19.644 26.437 18.757 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 17.960 28.612 17.456 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 18.250 28.359 19.166 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 19.213 30.845 16.753 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 22.609 30.588 19.206 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 21.433 32.038 17.476 1.00 0.00 H new ATOM 159 N SER 1 11 17.666 25.601 16.421 1.00 0.00 N ATOM 160 CA SER 1 11 16.580 24.797 15.948 1.00 0.00 C ATOM 161 C SER 1 11 16.701 23.374 16.370 1.00 0.00 C ATOM 162 O SER 1 11 16.811 22.436 15.582 1.00 0.00 O ATOM 163 CB SER 1 11 16.497 24.887 14.415 1.00 0.00 C ATOM 164 OG SER 1 11 17.769 24.689 13.816 1.00 0.00 O ATOM 0 H SER 1 11 18.332 25.799 15.674 1.00 0.00 H new ATOM 0 HA SER 1 11 15.665 25.187 16.394 1.00 0.00 H new ATOM 0 HB2 SER 1 11 15.797 24.139 14.042 1.00 0.00 H new ATOM 0 HB3 SER 1 11 16.105 25.862 14.127 1.00 0.00 H new ATOM 0 HG SER 1 11 18.174 25.558 13.613 1.00 0.00 H new ATOM 170 N ARG 1 12 16.699 23.143 17.695 1.00 0.00 N ATOM 171 CA ARG 1 12 17.037 21.885 18.287 1.00 0.00 C ATOM 172 C ARG 1 12 15.807 21.228 18.811 1.00 0.00 C ATOM 173 O ARG 1 12 15.630 21.008 20.008 1.00 0.00 O ATOM 174 CB ARG 1 12 18.104 22.056 19.381 1.00 0.00 C ATOM 175 CG ARG 1 12 18.681 20.776 19.988 1.00 0.00 C ATOM 176 CD ARG 1 12 19.662 21.083 21.122 1.00 0.00 C ATOM 177 NE ARG 1 12 20.023 19.788 21.765 1.00 0.00 N ATOM 178 CZ ARG 1 12 19.316 19.222 22.786 1.00 0.00 C ATOM 179 NH1 ARG 1 12 18.204 19.804 23.320 1.00 0.00 N ATOM 180 NH2 ARG 1 12 19.690 17.995 23.253 1.00 0.00 N ATOM 0 H ARG 1 12 16.453 23.858 18.380 1.00 0.00 H new ATOM 0 HA ARG 1 12 17.470 21.239 17.523 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 18.928 22.636 18.964 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 17.672 22.649 20.187 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 17.870 20.154 20.366 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 19.188 20.201 19.213 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 20.552 21.580 20.735 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 19.210 21.759 21.848 1.00 0.00 H new ATOM 0 HE ARG 1 12 20.847 19.295 21.422 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 17.871 20.697 22.956 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 17.705 19.346 24.083 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 20.488 17.514 22.839 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 19.171 17.560 24.016 1.00 0.00 H new ATOM 194 N CYS 1 13 14.863 20.885 17.918 1.00 0.00 N ATOM 195 CA CYS 1 13 13.618 20.273 18.264 1.00 0.00 C ATOM 196 C CYS 1 13 13.758 18.810 18.513 1.00 0.00 C ATOM 197 O CYS 1 13 13.395 17.979 17.683 1.00 0.00 O ATOM 198 CB CYS 1 13 12.488 20.433 17.233 1.00 0.00 C ATOM 199 SG CYS 1 13 12.467 21.961 16.252 1.00 0.00 S ATOM 0 H CYS 1 13 14.971 21.040 16.916 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.340 20.817 19.166 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.538 19.590 16.544 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.537 20.357 17.760 1.00 0.00 H new ATOM 204 N CYS 1 14 14.296 18.403 19.677 1.00 0.00 N ATOM 205 CA CYS 1 14 14.450 17.015 19.987 1.00 0.00 C ATOM 206 C CYS 1 14 13.190 16.435 20.612 1.00 0.00 C ATOM 207 O CYS 1 14 12.626 17.031 21.568 1.00 0.00 O ATOM 208 CB CYS 1 14 15.642 16.751 20.923 1.00 0.00 C ATOM 209 SG CYS 1 14 17.230 17.365 20.293 1.00 0.00 S ATOM 210 OXT CYS 1 14 12.727 15.356 20.154 1.00 0.00 O ATOM 0 H CYS 1 14 14.625 19.037 20.405 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.641 16.520 19.035 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 15.442 17.216 21.888 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 15.723 15.678 21.097 1.00 0.00 H new