USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0.497 K(o=0.5,f=-6!) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= -1.57! (180deg=-1.61!) USER MOD Single : A 12 HIS : no HD1:sc= -1.8! K(o=-1.8!,f=0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.534 6.230 -4.880 1.00 0.00 N ATOM 2 CA GLY A 1 -5.691 5.937 -3.727 1.00 0.00 C ATOM 3 C GLY A 1 -5.339 4.475 -3.684 1.00 0.00 C ATOM 4 O GLY A 1 -6.205 3.624 -3.477 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.766 7.244 -4.892 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.027 5.981 -5.753 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.411 5.675 -4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.780 6.534 -3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.209 6.219 -2.810 1.00 0.00 H new ATOM 10 N CYS A 2 -4.087 4.174 -3.882 1.00 0.00 N ATOM 11 CA CYS A 2 -3.631 2.808 -3.942 1.00 0.00 C ATOM 12 C CYS A 2 -3.000 2.423 -2.615 1.00 0.00 C ATOM 13 O CYS A 2 -3.153 1.318 -2.136 1.00 0.00 O ATOM 14 CB CYS A 2 -2.600 2.688 -5.046 1.00 0.00 C ATOM 15 SG CYS A 2 -2.516 1.051 -5.857 1.00 0.00 S ATOM 0 H CYS A 2 -3.350 4.868 -4.007 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.472 2.144 -4.143 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.814 3.441 -5.804 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.619 2.922 -4.632 1.00 0.00 H new ATOM 20 N CYS A 3 -2.337 3.370 -2.002 1.00 0.00 N ATOM 21 CA CYS A 3 -1.630 3.140 -0.734 1.00 0.00 C ATOM 22 C CYS A 3 -2.623 2.878 0.416 1.00 0.00 C ATOM 23 O CYS A 3 -2.277 2.295 1.438 1.00 0.00 O ATOM 24 CB CYS A 3 -0.706 4.329 -0.407 1.00 0.00 C ATOM 25 SG CYS A 3 0.376 4.083 1.049 1.00 0.00 S ATOM 0 H CYS A 3 -2.262 4.325 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.012 2.249 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.081 4.535 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.321 5.213 -0.240 1.00 0.00 H new ATOM 30 N SER A 4 -3.863 3.268 0.212 1.00 0.00 N ATOM 31 CA SER A 4 -4.901 3.068 1.178 1.00 0.00 C ATOM 32 C SER A 4 -5.575 1.706 0.959 1.00 0.00 C ATOM 33 O SER A 4 -6.435 1.277 1.743 1.00 0.00 O ATOM 34 CB SER A 4 -5.900 4.181 1.007 1.00 0.00 C ATOM 35 OG SER A 4 -5.240 5.440 1.038 1.00 0.00 O ATOM 0 H SER A 4 -4.173 3.736 -0.639 1.00 0.00 H new ATOM 0 HA SER A 4 -4.491 3.077 2.188 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.430 4.063 0.062 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.647 4.134 1.799 1.00 0.00 H new ATOM 0 HG SER A 4 -5.898 6.157 0.924 1.00 0.00 H new ATOM 41 N ASP A 5 -5.155 1.032 -0.078 1.00 0.00 N ATOM 42 CA ASP A 5 -5.660 -0.272 -0.452 1.00 0.00 C ATOM 43 C ASP A 5 -4.648 -1.311 -0.033 1.00 0.00 C ATOM 44 O ASP A 5 -3.558 -1.323 -0.565 1.00 0.00 O ATOM 45 CB ASP A 5 -5.851 -0.325 -1.970 1.00 0.00 C ATOM 46 CG ASP A 5 -6.227 -1.690 -2.480 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.433 -2.000 -2.514 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.334 -2.457 -2.884 1.00 0.00 O ATOM 0 H ASP A 5 -4.432 1.381 -0.707 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.616 -0.462 0.035 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.625 0.387 -2.256 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.929 -0.006 -2.456 1.00 0.00 H new ATOM 53 N PRO A 6 -4.970 -2.166 0.956 1.00 0.00 N ATOM 54 CA PRO A 6 -4.035 -3.184 1.465 1.00 0.00 C ATOM 55 C PRO A 6 -3.334 -4.062 0.374 1.00 0.00 C ATOM 56 O PRO A 6 -2.108 -4.152 0.400 1.00 0.00 O ATOM 57 CB PRO A 6 -4.860 -4.006 2.460 1.00 0.00 C ATOM 58 CG PRO A 6 -5.962 -3.086 2.872 1.00 0.00 C ATOM 59 CD PRO A 6 -6.257 -2.209 1.678 1.00 0.00 C ATOM 0 HA PRO A 6 -3.175 -2.703 1.930 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.250 -4.914 1.999 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.259 -4.316 3.315 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.847 -3.649 3.168 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.665 -2.485 3.731 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.051 -2.627 1.059 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.581 -1.213 1.981 1.00 0.00 H new ATOM 67 N PRO A 7 -4.060 -4.705 -0.608 1.00 0.00 N ATOM 68 CA PRO A 7 -3.401 -5.497 -1.669 1.00 0.00 C ATOM 69 C PRO A 7 -2.379 -4.665 -2.464 1.00 0.00 C ATOM 70 O PRO A 7 -1.304 -5.160 -2.848 1.00 0.00 O ATOM 71 CB PRO A 7 -4.558 -5.927 -2.569 1.00 0.00 C ATOM 72 CG PRO A 7 -5.739 -5.915 -1.678 1.00 0.00 C ATOM 73 CD PRO A 7 -5.534 -4.753 -0.759 1.00 0.00 C ATOM 0 HA PRO A 7 -2.834 -6.333 -1.260 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.685 -5.242 -3.407 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.387 -6.918 -2.990 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.661 -5.806 -2.249 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.819 -6.848 -1.120 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.927 -3.829 -1.183 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.033 -4.902 0.198 1.00 0.00 H new ATOM 81 N CYS A 8 -2.703 -3.416 -2.716 1.00 0.00 N ATOM 82 CA CYS A 8 -1.774 -2.529 -3.368 1.00 0.00 C ATOM 83 C CYS A 8 -0.636 -2.174 -2.414 1.00 0.00 C ATOM 84 O CYS A 8 0.526 -2.425 -2.710 1.00 0.00 O ATOM 85 CB CYS A 8 -2.465 -1.257 -3.871 1.00 0.00 C ATOM 86 SG CYS A 8 -1.323 -0.063 -4.663 1.00 0.00 S ATOM 0 H CYS A 8 -3.601 -2.995 -2.479 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.368 -3.047 -4.237 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.240 -1.534 -4.586 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.963 -0.769 -3.033 1.00 0.00 H new ATOM 91 N ARG A 9 -1.006 -1.686 -1.249 1.00 0.00 N ATOM 92 CA ARG A 9 -0.109 -1.191 -0.194 1.00 0.00 C ATOM 93 C ARG A 9 0.973 -2.184 0.147 1.00 0.00 C ATOM 94 O ARG A 9 2.133 -1.828 0.345 1.00 0.00 O ATOM 95 CB ARG A 9 -0.929 -1.021 1.043 1.00 0.00 C ATOM 96 CG ARG A 9 -0.214 -0.360 2.174 1.00 0.00 C ATOM 97 CD ARG A 9 -1.010 -0.463 3.443 1.00 0.00 C ATOM 98 NE ARG A 9 -1.289 -1.865 3.806 1.00 0.00 N ATOM 99 CZ ARG A 9 -2.095 -2.241 4.787 1.00 0.00 C ATOM 100 NH1 ARG A 9 -2.641 -1.334 5.585 1.00 0.00 N ATOM 101 NH2 ARG A 9 -2.321 -3.531 4.989 1.00 0.00 N ATOM 0 H ARG A 9 -1.989 -1.615 -0.986 1.00 0.00 H new ATOM 0 HA ARG A 9 0.353 -0.269 -0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.815 -0.436 0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.275 -2.001 1.372 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.762 -0.824 2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.037 0.689 1.935 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.465 0.020 4.254 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.950 0.076 3.326 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.829 -2.596 3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.441 -0.344 5.444 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.262 -1.626 6.340 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.875 -4.227 4.391 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.941 -3.828 5.743 1.00 0.00 H new ATOM 115 N ASN A 10 0.581 -3.410 0.261 1.00 0.00 N ATOM 116 CA ASN A 10 1.494 -4.489 0.628 1.00 0.00 C ATOM 117 C ASN A 10 2.576 -4.767 -0.416 1.00 0.00 C ATOM 118 O ASN A 10 3.504 -5.522 -0.162 1.00 0.00 O ATOM 119 CB ASN A 10 0.763 -5.770 1.042 1.00 0.00 C ATOM 120 CG ASN A 10 0.060 -5.663 2.404 1.00 0.00 C ATOM 121 OD1 ASN A 10 -0.436 -4.591 2.817 1.00 0.00 O ATOM 122 ND2 ASN A 10 0.053 -6.747 3.128 1.00 0.00 N ATOM 0 H ASN A 10 -0.381 -3.712 0.106 1.00 0.00 H new ATOM 0 HA ASN A 10 2.018 -4.119 1.509 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.025 -6.020 0.280 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.478 -6.592 1.075 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.365 -6.736 4.058 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.465 -7.606 2.764 1.00 0.00 H new ATOM 129 N LYS A 11 2.457 -4.162 -1.587 1.00 0.00 N ATOM 130 CA LYS A 11 3.472 -4.246 -2.599 1.00 0.00 C ATOM 131 C LYS A 11 4.323 -2.989 -2.579 1.00 0.00 C ATOM 132 O LYS A 11 5.256 -2.835 -3.368 1.00 0.00 O ATOM 133 CB LYS A 11 2.837 -4.362 -3.967 1.00 0.00 C ATOM 134 CG LYS A 11 2.101 -5.663 -4.234 1.00 0.00 C ATOM 135 CD LYS A 11 1.766 -5.818 -5.717 1.00 0.00 C ATOM 136 CE LYS A 11 0.907 -4.676 -6.245 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.416 -4.622 -5.594 1.00 0.00 N ATOM 0 H LYS A 11 1.648 -3.600 -1.853 1.00 0.00 H new ATOM 0 HA LYS A 11 4.086 -5.124 -2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.138 -3.536 -4.096 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.615 -4.242 -4.721 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.714 -6.503 -3.908 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.183 -5.691 -3.647 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.691 -5.868 -6.292 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.244 -6.762 -5.871 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.426 -3.731 -6.086 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.775 -4.791 -7.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.951 -3.809 -5.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.938 -5.499 -5.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.293 -4.520 -4.566 1.00 0.00 H new ATOM 151 N HIS A 12 3.989 -2.086 -1.681 1.00 0.00 N ATOM 152 CA HIS A 12 4.625 -0.783 -1.617 1.00 0.00 C ATOM 153 C HIS A 12 4.962 -0.383 -0.161 1.00 0.00 C ATOM 154 O HIS A 12 4.712 0.763 0.240 1.00 0.00 O ATOM 155 CB HIS A 12 3.665 0.261 -2.230 1.00 0.00 C ATOM 156 CG HIS A 12 3.318 0.005 -3.668 1.00 0.00 C ATOM 157 ND1 HIS A 12 4.128 0.310 -4.732 1.00 0.00 N ATOM 158 CD2 HIS A 12 2.232 -0.588 -4.190 1.00 0.00 C ATOM 159 CE1 HIS A 12 3.518 -0.106 -5.846 1.00 0.00 C ATOM 160 NE2 HIS A 12 2.354 -0.657 -5.567 1.00 0.00 N ATOM 0 H HIS A 12 3.269 -2.233 -0.974 1.00 0.00 H new ATOM 0 HA HIS A 12 5.561 -0.824 -2.174 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.746 0.282 -1.644 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.119 1.249 -2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.391 -0.956 -3.621 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.925 -0.004 -6.841 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.684 -1.051 -6.227 1.00 0.00 H new ATOM 168 N PRO A 13 5.654 -1.255 0.635 1.00 0.00 N ATOM 169 CA PRO A 13 5.944 -0.978 2.054 1.00 0.00 C ATOM 170 C PRO A 13 7.099 0.017 2.203 1.00 0.00 C ATOM 171 O PRO A 13 7.650 0.219 3.287 1.00 0.00 O ATOM 172 CB PRO A 13 6.338 -2.358 2.626 1.00 0.00 C ATOM 173 CG PRO A 13 6.174 -3.328 1.495 1.00 0.00 C ATOM 174 CD PRO A 13 6.266 -2.530 0.237 1.00 0.00 C ATOM 0 HA PRO A 13 5.096 -0.528 2.570 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.365 -2.352 2.991 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.702 -2.628 3.469 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.948 -4.095 1.526 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.215 -3.841 1.560 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.298 -2.402 -0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.727 -3.002 -0.585 1.00 0.00 H new ATOM 182 N ASP A 14 7.461 0.608 1.092 1.00 0.00 N ATOM 183 CA ASP A 14 8.489 1.615 1.021 1.00 0.00 C ATOM 184 C ASP A 14 7.929 2.932 1.504 1.00 0.00 C ATOM 185 O ASP A 14 8.522 3.612 2.332 1.00 0.00 O ATOM 186 CB ASP A 14 8.948 1.773 -0.424 1.00 0.00 C ATOM 187 CG ASP A 14 10.081 2.755 -0.572 1.00 0.00 C ATOM 188 OD1 ASP A 14 9.840 3.962 -0.724 1.00 0.00 O ATOM 189 OD2 ASP A 14 11.256 2.321 -0.537 1.00 0.00 O ATOM 0 H ASP A 14 7.038 0.396 0.189 1.00 0.00 H new ATOM 0 HA ASP A 14 9.332 1.317 1.644 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.261 0.803 -0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.106 2.101 -1.034 1.00 0.00 H new ATOM 194 N LEU A 15 6.770 3.262 1.002 1.00 0.00 N ATOM 195 CA LEU A 15 6.136 4.504 1.327 1.00 0.00 C ATOM 196 C LEU A 15 4.879 4.273 2.141 1.00 0.00 C ATOM 197 O LEU A 15 4.371 5.182 2.806 1.00 0.00 O ATOM 198 CB LEU A 15 5.835 5.384 0.078 1.00 0.00 C ATOM 199 CG LEU A 15 4.794 4.880 -0.962 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.465 5.990 -1.936 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.296 3.674 -1.750 1.00 0.00 C ATOM 0 H LEU A 15 6.241 2.675 0.357 1.00 0.00 H new ATOM 0 HA LEU A 15 6.850 5.063 1.932 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.500 6.358 0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.776 5.543 -0.448 1.00 0.00 H new ATOM 0 HG LEU A 15 3.908 4.577 -0.404 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.735 5.632 -2.663 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.050 6.839 -1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.372 6.299 -2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.532 3.361 -2.462 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.205 3.943 -2.288 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.510 2.854 -1.064 1.00 0.00 H new ATOM 213 N CYS A 16 4.370 3.075 2.080 1.00 0.00 N ATOM 214 CA CYS A 16 3.215 2.717 2.803 1.00 0.00 C ATOM 215 C CYS A 16 3.594 1.933 4.052 1.00 0.00 C ATOM 216 O CYS A 16 3.908 0.740 3.986 1.00 0.00 O ATOM 217 CB CYS A 16 2.323 1.902 1.911 1.00 0.00 C ATOM 218 SG CYS A 16 1.777 2.762 0.394 1.00 0.00 S ATOM 0 H CYS A 16 4.761 2.321 1.516 1.00 0.00 H new ATOM 0 HA CYS A 16 2.685 3.614 3.123 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.849 0.991 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.443 1.599 2.478 1.00 0.00 H new HETATM 223 N NH2 A 17 3.605 2.593 5.176 1.00 0.00 N TER 226 NH2 A 17