USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 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 : X 7 SER OG : rot 180:sc= 0 USER MOD Single : X 8 CYS SG : rot -68:sc= -1.34 USER MOD Single : X 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 -0.404 -9.992 0.462 1.00 0.00 N ATOM 43 CA ARG X 4 -1.707 -9.476 0.873 1.00 0.00 C ATOM 44 C ARG X 4 -1.595 -8.753 2.211 1.00 0.00 C ATOM 45 O ARG X 4 -2.526 -8.768 3.015 1.00 0.00 O ATOM 46 CB ARG X 4 -2.709 -10.624 0.995 1.00 0.00 C ATOM 47 CG ARG X 4 -4.109 -10.121 0.637 1.00 0.00 C ATOM 48 CD ARG X 4 -5.158 -11.050 1.250 1.00 0.00 C ATOM 49 NE ARG X 4 -4.735 -12.441 1.125 1.00 0.00 N ATOM 50 CZ ARG X 4 -5.547 -13.438 1.461 1.00 0.00 C ATOM 51 NH1 ARG X 4 -5.146 -14.674 1.341 1.00 0.00 N ATOM 52 NH2 ARG X 4 -6.746 -13.182 1.909 1.00 0.00 N ATOM 0 HA ARG X 4 -2.054 -8.771 0.117 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.424 -11.441 0.332 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.702 -11.020 2.010 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.247 -9.105 1.007 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -4.228 -10.085 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.306 -10.800 2.301 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -6.116 -10.908 0.751 1.00 0.00 H new ATOM 0 HE ARG X 4 -3.801 -12.652 0.774 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -4.210 -14.875 0.989 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -5.769 -15.440 1.599 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -7.060 -12.216 2.001 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -7.368 -13.948 2.167 1.00 0.00 H new ATOM 66 N GLY X 5 -0.449 -8.120 2.442 1.00 0.00 N ATOM 67 CA GLY X 5 -0.227 -7.394 3.687 1.00 0.00 C ATOM 68 C GLY X 5 0.785 -6.271 3.487 1.00 0.00 C ATOM 69 O GLY X 5 0.413 -5.104 3.358 1.00 0.00 O ATOM 0 H GLY X 5 0.334 -8.095 1.789 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.170 -6.980 4.045 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.132 -8.080 4.454 1.00 0.00 H new ATOM 73 N PHE X 6 2.064 -6.630 3.465 1.00 0.00 N ATOM 74 CA PHE X 6 3.121 -5.643 3.280 1.00 0.00 C ATOM 75 C PHE X 6 2.785 -4.706 2.126 1.00 0.00 C ATOM 76 O PHE X 6 2.965 -3.493 2.227 1.00 0.00 O ATOM 77 CB PHE X 6 4.450 -6.348 2.997 1.00 0.00 C ATOM 78 CG PHE X 6 5.402 -6.108 4.145 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.987 -4.847 4.317 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.700 -7.146 5.035 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.869 -4.625 5.381 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.583 -6.923 6.099 1.00 0.00 C ATOM 83 CZ PHE X 6 7.167 -5.663 6.272 1.00 0.00 C ATOM 0 H PHE X 6 2.392 -7.590 3.572 1.00 0.00 H new ATOM 0 HA PHE X 6 3.208 -5.057 4.195 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.286 -7.417 2.864 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.882 -5.974 2.068 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.758 -4.047 3.629 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.249 -8.118 4.901 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.320 -3.653 5.515 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.813 -7.724 6.786 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.848 -5.491 7.093 1.00 0.00 H new ATOM 93 N SER X 7 2.296 -5.275 1.030 1.00 0.00 N ATOM 94 CA SER X 7 1.937 -4.479 -0.138 1.00 0.00 C ATOM 95 C SER X 7 0.483 -4.025 -0.050 1.00 0.00 C ATOM 96 O SER X 7 0.013 -3.250 -0.883 1.00 0.00 O ATOM 97 CB SER X 7 2.142 -5.297 -1.412 1.00 0.00 C ATOM 98 OG SER X 7 3.534 -5.465 -1.643 1.00 0.00 O ATOM 0 H SER X 7 2.140 -6.278 0.926 1.00 0.00 H new ATOM 0 HA SER X 7 2.580 -3.599 -0.166 1.00 0.00 H new ATOM 0 HB2 SER X 7 1.658 -6.269 -1.316 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.679 -4.793 -2.260 1.00 0.00 H new ATOM 0 HG SER X 7 3.669 -5.991 -2.459 1.00 0.00 H new ATOM 104 N CYS X 8 -0.224 -4.516 0.963 1.00 0.00 N ATOM 105 CA CYS X 8 -1.625 -4.156 1.149 1.00 0.00 C ATOM 106 C CYS X 8 -1.745 -2.840 1.912 1.00 0.00 C ATOM 107 O CYS X 8 -2.629 -2.030 1.636 1.00 0.00 O ATOM 108 CB CYS X 8 -2.350 -5.261 1.916 1.00 0.00 C ATOM 109 SG CYS X 8 -2.614 -4.736 3.628 1.00 0.00 S ATOM 0 H CYS X 8 0.147 -5.159 1.663 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.083 -4.035 0.167 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -3.306 -5.481 1.441 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.763 -6.179 1.893 1.00 0.00 H new ATOM 0 HG CYS X 8 -1.470 -4.668 4.242 1.00 0.00 H new ATOM 115 N LEU X 9 -0.851 -2.633 2.874 1.00 0.00 N ATOM 116 CA LEU X 9 -0.872 -1.410 3.670 1.00 0.00 C ATOM 117 C LEU X 9 -0.242 -0.255 2.897 1.00 0.00 C ATOM 118 O LEU X 9 -0.496 0.913 3.191 1.00 0.00 O ATOM 119 CB LEU X 9 -0.117 -1.625 4.983 1.00 0.00 C ATOM 120 CG LEU X 9 1.354 -1.917 4.687 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.193 -0.676 4.998 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.827 -3.082 5.560 1.00 0.00 C ATOM 0 H LEU X 9 -0.110 -3.289 3.120 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.910 -1.160 3.888 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.203 -0.739 5.613 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.558 -2.454 5.537 1.00 0.00 H new ATOM 0 HG LEU X 9 1.468 -2.179 3.635 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.242 -0.884 4.787 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.856 0.155 4.379 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.079 -0.414 6.050 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.876 -3.292 5.350 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.713 -2.818 6.611 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.229 -3.967 5.341 1.00 0.00 H new ATOM 134 N LEU X 10 0.578 -0.587 1.904 1.00 0.00 N ATOM 135 CA LEU X 10 1.232 0.432 1.094 1.00 0.00 C ATOM 136 C LEU X 10 0.287 0.925 0.003 1.00 0.00 C ATOM 137 O LEU X 10 0.420 2.045 -0.491 1.00 0.00 O ATOM 138 CB LEU X 10 2.500 -0.144 0.455 1.00 0.00 C ATOM 139 CG LEU X 10 3.521 -0.490 1.548 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.716 -1.209 0.920 1.00 0.00 C ATOM 141 CD2 LEU X 10 4.009 0.787 2.242 1.00 0.00 C ATOM 0 H LEU X 10 0.803 -1.547 1.643 1.00 0.00 H new ATOM 0 HA LEU X 10 1.501 1.271 1.736 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.255 -1.036 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.928 0.578 -0.240 1.00 0.00 H new ATOM 0 HG LEU X 10 3.043 -1.136 2.284 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.441 -1.455 1.696 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.377 -2.125 0.437 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.183 -0.560 0.179 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.732 0.527 3.015 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.480 1.442 1.509 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.162 1.301 2.696 1.00 0.00 H new ATOM 153 N LEU X 11 -0.672 0.082 -0.365 1.00 0.00 N ATOM 154 CA LEU X 11 -1.641 0.440 -1.393 1.00 0.00 C ATOM 155 C LEU X 11 -2.801 1.221 -0.784 1.00 0.00 C ATOM 156 O LEU X 11 -3.533 1.916 -1.488 1.00 0.00 O ATOM 157 CB LEU X 11 -2.173 -0.824 -2.072 1.00 0.00 C ATOM 158 CG LEU X 11 -2.858 -0.452 -3.388 1.00 0.00 C ATOM 159 CD1 LEU X 11 -1.929 -0.785 -4.558 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.157 -1.247 -3.529 1.00 0.00 C ATOM 0 H LEU X 11 -0.798 -0.849 0.031 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.144 1.067 -2.134 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.355 -1.519 -2.260 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.878 -1.332 -1.415 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.082 0.615 -3.392 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.416 -0.520 -5.496 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.002 -0.220 -4.459 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.706 -1.852 -4.553 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.646 -0.982 -4.467 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -3.933 -2.314 -3.525 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.819 -1.012 -2.696 1.00 0.00 H new ATOM 172 N LEU X 12 -2.962 1.101 0.530 1.00 0.00 N ATOM 173 CA LEU X 12 -4.035 1.800 1.226 1.00 0.00 C ATOM 174 C LEU X 12 -3.787 3.305 1.216 1.00 0.00 C ATOM 175 O LEU X 12 -4.519 4.061 0.577 1.00 0.00 O ATOM 176 CB LEU X 12 -4.130 1.306 2.672 1.00 0.00 C ATOM 177 CG LEU X 12 -5.352 0.398 2.827 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.262 -0.353 4.156 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.628 1.246 2.809 1.00 0.00 C ATOM 0 H LEU X 12 -2.367 0.530 1.130 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.973 1.593 0.710 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.224 0.762 2.941 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.206 2.154 3.352 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.379 -0.316 2.004 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.132 -1.000 4.268 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.355 -0.958 4.171 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.235 0.363 4.977 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.497 0.598 2.919 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.601 1.961 3.632 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -6.694 1.784 1.863 1.00 0.00 H new ATOM 191 N THR X 13 -2.749 3.733 1.925 1.00 0.00 N ATOM 192 CA THR X 13 -2.412 5.151 1.989 1.00 0.00 C ATOM 193 C THR X 13 -2.164 5.701 0.589 1.00 0.00 C ATOM 194 O THR X 13 -2.746 6.712 0.197 1.00 0.00 O ATOM 195 CB THR X 13 -1.161 5.352 2.848 1.00 0.00 C ATOM 196 OG1 THR X 13 -0.025 4.866 2.147 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.316 4.590 4.165 1.00 0.00 C ATOM 0 H THR X 13 -2.130 3.124 2.460 1.00 0.00 H new ATOM 0 HA THR X 13 -3.249 5.687 2.437 1.00 0.00 H new ATOM 0 HB THR X 13 -1.031 6.413 3.059 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.777 4.995 2.695 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.425 4.734 4.776 1.00 0.00 H new ATOM 0 HG22 THR X 13 -2.188 4.964 4.702 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.446 3.528 3.958 1.00 0.00 H new ATOM 216 N GLU X 15 1.220 4.490 -1.150 1.00 0.00 N ATOM 217 CA GLU X 15 2.669 4.410 -1.288 1.00 0.00 C ATOM 218 C GLU X 15 3.040 3.797 -2.635 1.00 0.00 C ATOM 219 O GLU X 15 3.795 4.390 -3.406 1.00 0.00 O ATOM 220 CB GLU X 15 3.258 3.570 -0.154 1.00 0.00 C ATOM 221 CG GLU X 15 3.656 4.486 1.005 1.00 0.00 C ATOM 222 CD GLU X 15 5.031 5.091 0.744 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.109 6.301 0.611 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.986 4.335 0.680 1.00 0.00 O ATOM 0 HA GLU X 15 3.080 5.418 -1.236 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.529 2.834 0.184 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.127 3.017 -0.510 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.917 5.279 1.123 1.00 0.00 H new ATOM 0 HG3 GLU X 15 3.669 3.922 1.937 1.00 0.00 H new ATOM 231 N ILE X 16 2.504 2.609 -2.911 1.00 0.00 N ATOM 232 CA ILE X 16 2.785 1.927 -4.171 1.00 0.00 C ATOM 233 C ILE X 16 1.550 1.926 -5.067 1.00 0.00 C ATOM 234 O ILE X 16 0.884 0.902 -5.224 1.00 0.00 O ATOM 235 CB ILE X 16 3.224 0.487 -3.904 1.00 0.00 C ATOM 236 CG1 ILE X 16 4.422 0.487 -2.950 1.00 0.00 C ATOM 237 CG2 ILE X 16 3.630 -0.176 -5.223 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.677 -0.936 -2.457 1.00 0.00 C ATOM 0 H ILE X 16 1.878 2.103 -2.284 1.00 0.00 H new ATOM 0 HA ILE X 16 3.589 2.462 -4.677 1.00 0.00 H new ATOM 0 HB ILE X 16 2.398 -0.065 -3.455 1.00 0.00 H new ATOM 0 HG12 ILE X 16 5.306 0.871 -3.459 1.00 0.00 H new ATOM 0 HG13 ILE X 16 4.228 1.147 -2.105 1.00 0.00 H new ATOM 0 HG21 ILE X 16 3.943 -1.203 -5.033 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.781 -0.176 -5.907 1.00 0.00 H new ATOM 0 HG23 ILE X 16 4.455 0.378 -5.670 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.529 -0.938 -1.778 1.00 0.00 H new ATOM 0 HD12 ILE X 16 3.794 -1.303 -1.933 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.889 -1.583 -3.308 1.00 0.00 H new