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 180:sc= -0.0065 USER MOD Single : X 13 THR OG1 : rot -45:sc= 0.522 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 -1.230 -9.515 -0.032 1.00 0.00 N ATOM 43 CA ARG X 4 -2.272 -8.706 0.590 1.00 0.00 C ATOM 44 C ARG X 4 -1.847 -8.280 1.991 1.00 0.00 C ATOM 45 O ARG X 4 -2.649 -8.290 2.926 1.00 0.00 O ATOM 46 CB ARG X 4 -3.576 -9.502 0.670 1.00 0.00 C ATOM 47 CG ARG X 4 -3.404 -10.670 1.643 1.00 0.00 C ATOM 48 CD ARG X 4 -4.152 -11.893 1.111 1.00 0.00 C ATOM 49 NE ARG X 4 -3.441 -12.462 -0.028 1.00 0.00 N ATOM 50 CZ ARG X 4 -3.678 -13.705 -0.434 1.00 0.00 C ATOM 51 NH1 ARG X 4 -3.029 -14.193 -1.456 1.00 0.00 N ATOM 52 NH2 ARG X 4 -4.559 -14.438 0.190 1.00 0.00 N ATOM 0 HA ARG X 4 -2.430 -7.816 -0.019 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -4.389 -8.856 1.001 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.848 -9.875 -0.318 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.346 -10.902 1.765 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.786 -10.397 2.627 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -4.249 -12.640 1.899 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.162 -11.610 0.814 1.00 0.00 H new ATOM 0 HE ARG X 4 -2.750 -11.896 -0.521 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -2.340 -13.620 -1.943 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -3.211 -15.147 -1.767 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -5.066 -14.057 0.989 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -4.741 -15.392 -0.121 1.00 0.00 H new ATOM 66 N GLY X 5 -0.581 -7.904 2.127 1.00 0.00 N ATOM 67 CA GLY X 5 -0.050 -7.472 3.413 1.00 0.00 C ATOM 68 C GLY X 5 0.942 -6.332 3.223 1.00 0.00 C ATOM 69 O GLY X 5 0.605 -5.163 3.414 1.00 0.00 O ATOM 0 H GLY X 5 0.096 -7.890 1.364 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.865 -7.149 4.060 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.439 -8.309 3.911 1.00 0.00 H new ATOM 73 N PHE X 6 2.165 -6.682 2.839 1.00 0.00 N ATOM 74 CA PHE X 6 3.203 -5.686 2.615 1.00 0.00 C ATOM 75 C PHE X 6 2.717 -4.615 1.646 1.00 0.00 C ATOM 76 O PHE X 6 2.995 -3.430 1.825 1.00 0.00 O ATOM 77 CB PHE X 6 4.455 -6.357 2.047 1.00 0.00 C ATOM 78 CG PHE X 6 5.619 -6.116 2.975 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.874 -7.009 4.022 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.442 -4.999 2.791 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.954 -6.786 4.884 1.00 0.00 C ATOM 82 CE2 PHE X 6 7.521 -4.776 3.652 1.00 0.00 C ATOM 83 CZ PHE X 6 7.777 -5.669 4.700 1.00 0.00 C ATOM 0 H PHE X 6 2.460 -7.645 2.677 1.00 0.00 H new ATOM 0 HA PHE X 6 3.442 -5.216 3.569 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.285 -7.427 1.929 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.677 -5.959 1.057 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.238 -7.870 4.165 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.244 -4.309 1.984 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.152 -7.476 5.691 1.00 0.00 H new ATOM 0 HE2 PHE X 6 8.157 -3.915 3.509 1.00 0.00 H new ATOM 0 HZ PHE X 6 8.609 -5.496 5.366 1.00 0.00 H new ATOM 93 N SER X 7 1.985 -5.041 0.621 1.00 0.00 N ATOM 94 CA SER X 7 1.463 -4.108 -0.369 1.00 0.00 C ATOM 95 C SER X 7 0.139 -3.518 0.105 1.00 0.00 C ATOM 96 O SER X 7 -0.204 -2.386 -0.235 1.00 0.00 O ATOM 97 CB SER X 7 1.257 -4.824 -1.704 1.00 0.00 C ATOM 98 OG SER X 7 2.225 -5.857 -1.837 1.00 0.00 O ATOM 0 H SER X 7 1.742 -6.018 0.456 1.00 0.00 H new ATOM 0 HA SER X 7 2.184 -3.301 -0.500 1.00 0.00 H new ATOM 0 HB2 SER X 7 0.252 -5.243 -1.754 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.348 -4.116 -2.528 1.00 0.00 H new ATOM 0 HG SER X 7 2.095 -6.319 -2.691 1.00 0.00 H new ATOM 104 N CYS X 8 -0.598 -4.294 0.892 1.00 0.00 N ATOM 105 CA CYS X 8 -1.884 -3.839 1.407 1.00 0.00 C ATOM 106 C CYS X 8 -1.724 -2.550 2.208 1.00 0.00 C ATOM 107 O CYS X 8 -2.476 -1.595 2.014 1.00 0.00 O ATOM 108 CB CYS X 8 -2.502 -4.919 2.296 1.00 0.00 C ATOM 109 SG CYS X 8 -3.984 -5.582 1.497 1.00 0.00 S ATOM 0 H CYS X 8 -0.330 -5.233 1.185 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.540 -3.644 0.559 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.781 -5.718 2.470 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.757 -4.502 3.270 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.509 -6.502 2.251 1.00 0.00 H new ATOM 115 N LEU X 9 -0.746 -2.526 3.112 1.00 0.00 N ATOM 116 CA LEU X 9 -0.520 -1.338 3.930 1.00 0.00 C ATOM 117 C LEU X 9 -0.056 -0.169 3.066 1.00 0.00 C ATOM 118 O LEU X 9 -0.318 0.990 3.385 1.00 0.00 O ATOM 119 CB LEU X 9 0.519 -1.626 5.021 1.00 0.00 C ATOM 120 CG LEU X 9 1.888 -1.885 4.387 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.775 -0.648 4.550 1.00 0.00 C ATOM 122 CD2 LEU X 9 2.552 -3.072 5.088 1.00 0.00 C ATOM 0 H LEU X 9 -0.108 -3.301 3.294 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.464 -1.069 4.404 1.00 0.00 H new ATOM 0 HB2 LEU X 9 0.581 -0.781 5.707 1.00 0.00 H new ATOM 0 HB3 LEU X 9 0.211 -2.492 5.608 1.00 0.00 H new ATOM 0 HG LEU X 9 1.759 -2.103 3.327 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.749 -0.836 4.097 1.00 0.00 H new ATOM 0 HD12 LEU X 9 2.305 0.204 4.059 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.904 -0.430 5.610 1.00 0.00 H new ATOM 0 HD21 LEU X 9 3.528 -3.260 4.640 1.00 0.00 H new ATOM 0 HD22 LEU X 9 2.677 -2.846 6.147 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.925 -3.957 4.978 1.00 0.00 H new ATOM 134 N LEU X 10 0.628 -0.479 1.968 1.00 0.00 N ATOM 135 CA LEU X 10 1.116 0.558 1.068 1.00 0.00 C ATOM 136 C LEU X 10 -0.035 1.130 0.245 1.00 0.00 C ATOM 137 O LEU X 10 -0.149 2.344 0.078 1.00 0.00 O ATOM 138 CB LEU X 10 2.177 -0.023 0.129 1.00 0.00 C ATOM 139 CG LEU X 10 3.420 -0.426 0.933 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.403 -1.159 0.018 1.00 0.00 C ATOM 141 CD2 LEU X 10 4.103 0.818 1.515 1.00 0.00 C ATOM 0 H LEU X 10 0.855 -1.432 1.683 1.00 0.00 H new ATOM 0 HA LEU X 10 1.558 1.356 1.664 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.776 -0.890 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.446 0.712 -0.629 1.00 0.00 H new ATOM 0 HG LEU X 10 3.115 -1.080 1.750 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.286 -1.446 0.588 1.00 0.00 H new ATOM 0 HD12 LEU X 10 3.927 -2.052 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.697 -0.502 -0.801 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.983 0.517 2.083 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.403 1.481 0.704 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.408 1.341 2.172 1.00 0.00 H new ATOM 153 N LEU X 11 -0.886 0.245 -0.263 1.00 0.00 N ATOM 154 CA LEU X 11 -2.028 0.670 -1.066 1.00 0.00 C ATOM 155 C LEU X 11 -3.047 1.406 -0.202 1.00 0.00 C ATOM 156 O LEU X 11 -3.636 2.398 -0.629 1.00 0.00 O ATOM 157 CB LEU X 11 -2.691 -0.548 -1.715 1.00 0.00 C ATOM 158 CG LEU X 11 -2.588 -0.437 -3.237 1.00 0.00 C ATOM 159 CD1 LEU X 11 -1.118 -0.480 -3.656 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.334 -1.608 -3.883 1.00 0.00 C ATOM 0 H LEU X 11 -0.808 -0.764 -0.135 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.671 1.347 -1.842 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -2.208 -1.463 -1.373 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.737 -0.609 -1.414 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.031 0.504 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -1.046 -0.401 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -0.584 0.351 -3.195 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -0.674 -1.421 -3.331 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -3.262 -1.531 -4.968 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -2.889 -2.548 -3.556 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.382 -1.580 -3.586 1.00 0.00 H new ATOM 172 N LEU X 12 -3.251 0.912 1.015 1.00 0.00 N ATOM 173 CA LEU X 12 -4.203 1.534 1.929 1.00 0.00 C ATOM 174 C LEU X 12 -4.007 3.046 1.956 1.00 0.00 C ATOM 175 O LEU X 12 -4.947 3.799 2.209 1.00 0.00 O ATOM 176 CB LEU X 12 -4.021 0.967 3.339 1.00 0.00 C ATOM 177 CG LEU X 12 -5.278 0.199 3.748 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.038 -0.498 5.089 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.449 1.174 3.886 1.00 0.00 C ATOM 0 H LEU X 12 -2.775 0.091 1.389 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.212 1.316 1.579 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.154 0.307 3.368 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -3.830 1.775 4.045 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.511 -0.546 2.987 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.935 -1.045 5.380 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.204 -1.193 4.994 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -4.805 0.247 5.850 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.346 0.627 4.178 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.215 1.919 4.647 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -6.622 1.672 2.932 1.00 0.00 H new ATOM 191 N THR X 13 -2.778 3.481 1.692 1.00 0.00 N ATOM 192 CA THR X 13 -2.464 4.906 1.687 1.00 0.00 C ATOM 193 C THR X 13 -2.291 5.409 0.257 1.00 0.00 C ATOM 194 O THR X 13 -2.953 6.359 -0.161 1.00 0.00 O ATOM 195 CB THR X 13 -1.178 5.159 2.477 1.00 0.00 C ATOM 196 OG1 THR X 13 -0.056 4.857 1.659 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.159 4.271 3.722 1.00 0.00 C ATOM 0 H THR X 13 -1.988 2.871 1.480 1.00 0.00 H new ATOM 0 HA THR X 13 -3.289 5.444 2.154 1.00 0.00 H new ATOM 0 HB THR X 13 -1.136 6.205 2.780 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.209 4.008 1.194 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.243 4.452 4.284 1.00 0.00 H new ATOM 0 HG22 THR X 13 -2.021 4.504 4.348 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.200 3.224 3.423 1.00 0.00 H new ATOM 216 N GLU X 15 1.171 4.651 -1.308 1.00 0.00 N ATOM 217 CA GLU X 15 2.619 4.765 -1.422 1.00 0.00 C ATOM 218 C GLU X 15 3.120 4.081 -2.691 1.00 0.00 C ATOM 219 O GLU X 15 3.630 4.737 -3.599 1.00 0.00 O ATOM 220 CB GLU X 15 3.289 4.133 -0.201 1.00 0.00 C ATOM 221 CG GLU X 15 3.773 5.235 0.743 1.00 0.00 C ATOM 222 CD GLU X 15 5.004 5.920 0.159 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.099 5.451 0.421 1.00 0.00 O ATOM 224 OE2 GLU X 15 4.833 6.903 -0.543 1.00 0.00 O ATOM 0 HA GLU X 15 2.875 5.823 -1.473 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.586 3.480 0.316 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.129 3.513 -0.514 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.980 5.966 0.899 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.011 4.811 1.718 1.00 0.00 H new ATOM 231 N ILE X 16 2.975 2.760 -2.748 1.00 0.00 N ATOM 232 CA ILE X 16 3.423 2.006 -3.913 1.00 0.00 C ATOM 233 C ILE X 16 2.253 1.698 -4.842 1.00 0.00 C ATOM 234 O ILE X 16 1.837 0.547 -4.971 1.00 0.00 O ATOM 235 CB ILE X 16 4.082 0.697 -3.468 1.00 0.00 C ATOM 236 CG1 ILE X 16 5.090 0.977 -2.345 1.00 0.00 C ATOM 237 CG2 ILE X 16 4.806 0.057 -4.654 1.00 0.00 C ATOM 238 CD1 ILE X 16 6.038 2.106 -2.756 1.00 0.00 C ATOM 0 H ILE X 16 2.555 2.195 -2.009 1.00 0.00 H new ATOM 0 HA ILE X 16 4.148 2.614 -4.454 1.00 0.00 H new ATOM 0 HB ILE X 16 3.313 0.017 -3.101 1.00 0.00 H new ATOM 0 HG12 ILE X 16 4.562 1.250 -1.432 1.00 0.00 H new ATOM 0 HG13 ILE X 16 5.661 0.075 -2.125 1.00 0.00 H new ATOM 0 HG21 ILE X 16 5.274 -0.874 -4.335 1.00 0.00 H new ATOM 0 HG22 ILE X 16 4.089 -0.151 -5.449 1.00 0.00 H new ATOM 0 HG23 ILE X 16 5.571 0.739 -5.025 1.00 0.00 H new ATOM 0 HD11 ILE X 16 6.748 2.296 -1.951 1.00 0.00 H new ATOM 0 HD12 ILE X 16 6.579 1.817 -3.657 1.00 0.00 H new ATOM 0 HD13 ILE X 16 5.463 3.011 -2.953 1.00 0.00 H new