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 -10:sc= 0.77 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 5:sc= -0.375 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 0.039 -9.858 -0.099 1.00 0.00 N ATOM 43 CA ARG X 4 -1.313 -9.425 0.241 1.00 0.00 C ATOM 44 C ARG X 4 -1.344 -8.818 1.640 1.00 0.00 C ATOM 45 O ARG X 4 -2.325 -8.961 2.369 1.00 0.00 O ATOM 46 CB ARG X 4 -2.273 -10.615 0.179 1.00 0.00 C ATOM 47 CG ARG X 4 -3.709 -10.106 0.040 1.00 0.00 C ATOM 48 CD ARG X 4 -4.084 -10.031 -1.441 1.00 0.00 C ATOM 49 NE ARG X 4 -5.366 -9.357 -1.604 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.512 -10.012 -1.446 1.00 0.00 C ATOM 51 NH1 ARG X 4 -7.648 -9.387 -1.598 1.00 0.00 N ATOM 52 NH2 ARG X 4 -6.501 -11.280 -1.141 1.00 0.00 N ATOM 0 HA ARG X 4 -1.625 -8.668 -0.479 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.020 -11.256 -0.665 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.176 -11.221 1.080 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.394 -10.771 0.566 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.803 -9.122 0.500 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -3.311 -9.495 -1.992 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -4.137 -11.035 -1.861 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.384 -8.366 -1.843 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -7.657 -8.396 -1.838 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -8.527 -9.890 -1.477 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -5.613 -11.769 -1.024 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -7.380 -11.783 -1.020 1.00 0.00 H new ATOM 66 N GLY X 5 -0.261 -8.142 2.008 1.00 0.00 N ATOM 67 CA GLY X 5 -0.173 -7.517 3.324 1.00 0.00 C ATOM 68 C GLY X 5 0.803 -6.346 3.305 1.00 0.00 C ATOM 69 O GLY X 5 0.396 -5.187 3.243 1.00 0.00 O ATOM 0 H GLY X 5 0.562 -8.013 1.420 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.159 -7.169 3.633 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.150 -8.253 4.060 1.00 0.00 H new ATOM 73 N PHE X 6 2.094 -6.659 3.361 1.00 0.00 N ATOM 74 CA PHE X 6 3.121 -5.623 3.350 1.00 0.00 C ATOM 75 C PHE X 6 2.837 -4.599 2.256 1.00 0.00 C ATOM 76 O PHE X 6 2.878 -3.392 2.496 1.00 0.00 O ATOM 77 CB PHE X 6 4.496 -6.252 3.120 1.00 0.00 C ATOM 78 CG PHE X 6 5.377 -5.992 4.318 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.658 -7.028 5.217 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.912 -4.716 4.530 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.475 -6.787 6.329 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.729 -4.475 5.640 1.00 0.00 C ATOM 83 CZ PHE X 6 7.010 -5.511 6.540 1.00 0.00 C ATOM 0 H PHE X 6 2.452 -7.613 3.414 1.00 0.00 H new ATOM 0 HA PHE X 6 3.111 -5.118 4.316 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.394 -7.325 2.957 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.953 -5.835 2.222 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.245 -8.012 5.053 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.694 -3.917 3.837 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.692 -7.585 7.023 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.143 -3.491 5.803 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.640 -5.325 7.397 1.00 0.00 H new ATOM 93 N SER X 7 2.548 -5.089 1.055 1.00 0.00 N ATOM 94 CA SER X 7 2.259 -4.206 -0.069 1.00 0.00 C ATOM 95 C SER X 7 0.783 -3.819 -0.079 1.00 0.00 C ATOM 96 O SER X 7 0.355 -2.986 -0.879 1.00 0.00 O ATOM 97 CB SER X 7 2.615 -4.900 -1.384 1.00 0.00 C ATOM 98 OG SER X 7 2.202 -4.084 -2.472 1.00 0.00 O ATOM 0 H SER X 7 2.508 -6.084 0.836 1.00 0.00 H new ATOM 0 HA SER X 7 2.860 -3.303 0.038 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.689 -5.078 -1.435 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.127 -5.873 -1.439 1.00 0.00 H new ATOM 0 HG SER X 7 1.642 -3.353 -2.138 1.00 0.00 H new ATOM 104 N CYS X 8 0.011 -4.430 0.814 1.00 0.00 N ATOM 105 CA CYS X 8 -1.416 -4.142 0.898 1.00 0.00 C ATOM 106 C CYS X 8 -1.661 -2.878 1.717 1.00 0.00 C ATOM 107 O CYS X 8 -2.464 -2.026 1.336 1.00 0.00 O ATOM 108 CB CYS X 8 -2.149 -5.319 1.543 1.00 0.00 C ATOM 109 SG CYS X 8 -3.814 -5.449 0.845 1.00 0.00 S ATOM 0 H CYS X 8 0.346 -5.122 1.484 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.796 -3.986 -0.112 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.598 -6.243 1.370 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.206 -5.178 2.622 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.437 -6.451 1.391 1.00 0.00 H new ATOM 115 N LEU X 9 -0.966 -2.763 2.843 1.00 0.00 N ATOM 116 CA LEU X 9 -1.117 -1.598 3.708 1.00 0.00 C ATOM 117 C LEU X 9 -0.517 -0.360 3.049 1.00 0.00 C ATOM 118 O LEU X 9 -0.905 0.767 3.356 1.00 0.00 O ATOM 119 CB LEU X 9 -0.430 -1.851 5.051 1.00 0.00 C ATOM 120 CG LEU X 9 1.073 -2.030 4.832 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.809 -0.770 5.290 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.565 -3.230 5.644 1.00 0.00 C ATOM 0 H LEU X 9 -0.297 -3.457 3.177 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.181 -1.427 3.873 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.612 -1.016 5.727 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.848 -2.740 5.523 1.00 0.00 H new ATOM 0 HG LEU X 9 1.269 -2.200 3.773 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.880 -0.897 5.134 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.458 0.086 4.714 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.614 -0.600 6.349 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.636 -3.359 5.489 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.369 -3.058 6.702 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.040 -4.129 5.319 1.00 0.00 H new ATOM 134 N LEU X 10 0.429 -0.577 2.140 1.00 0.00 N ATOM 135 CA LEU X 10 1.073 0.531 1.443 1.00 0.00 C ATOM 136 C LEU X 10 0.163 1.070 0.345 1.00 0.00 C ATOM 137 O LEU X 10 0.358 2.181 -0.147 1.00 0.00 O ATOM 138 CB LEU X 10 2.396 0.064 0.828 1.00 0.00 C ATOM 139 CG LEU X 10 3.384 -0.311 1.939 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.643 -0.917 1.316 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.771 0.934 2.749 1.00 0.00 C ATOM 0 H LEU X 10 0.764 -1.502 1.871 1.00 0.00 H new ATOM 0 HA LEU X 10 1.268 1.326 2.163 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.222 -0.794 0.179 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.817 0.854 0.206 1.00 0.00 H new ATOM 0 HG LEU X 10 2.911 -1.035 2.602 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.347 -1.184 2.104 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.376 -1.810 0.750 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.105 -0.190 0.649 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.473 0.653 3.534 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.238 1.666 2.090 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.878 1.368 3.199 1.00 0.00 H new ATOM 153 N LEU X 11 -0.832 0.274 -0.035 1.00 0.00 N ATOM 154 CA LEU X 11 -1.767 0.682 -1.077 1.00 0.00 C ATOM 155 C LEU X 11 -2.744 1.725 -0.542 1.00 0.00 C ATOM 156 O LEU X 11 -2.751 2.871 -0.991 1.00 0.00 O ATOM 157 CB LEU X 11 -2.545 -0.533 -1.587 1.00 0.00 C ATOM 158 CG LEU X 11 -3.068 -0.250 -2.996 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.004 -0.636 -4.025 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.335 -1.073 -3.242 1.00 0.00 C ATOM 0 H LEU X 11 -1.011 -0.650 0.359 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.198 1.120 -1.897 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.901 -1.412 -1.597 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.376 -0.754 -0.917 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.296 0.811 -3.092 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.378 -0.434 -5.029 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.100 -0.052 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.774 -1.697 -3.930 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.710 -0.873 -4.246 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.104 -2.134 -3.146 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.095 -0.799 -2.510 1.00 0.00 H new ATOM 172 N LEU X 12 -3.567 1.320 0.419 1.00 0.00 N ATOM 173 CA LEU X 12 -4.543 2.220 1.010 1.00 0.00 C ATOM 174 C LEU X 12 -3.883 3.531 1.425 1.00 0.00 C ATOM 175 O LEU X 12 -4.563 4.506 1.742 1.00 0.00 O ATOM 176 CB LEU X 12 -5.168 1.547 2.230 1.00 0.00 C ATOM 177 CG LEU X 12 -6.247 0.548 1.791 1.00 0.00 C ATOM 178 CD1 LEU X 12 -7.475 1.287 1.243 1.00 0.00 C ATOM 179 CD2 LEU X 12 -5.700 -0.386 0.705 1.00 0.00 C ATOM 0 H LEU X 12 -3.576 0.375 0.803 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.314 2.443 0.273 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -4.398 1.032 2.805 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.605 2.300 2.886 1.00 0.00 H new ATOM 0 HG LEU X 12 -6.537 -0.038 2.663 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -8.229 0.562 0.937 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -7.887 1.933 2.018 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -7.183 1.891 0.384 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -6.477 -1.089 0.404 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -5.389 0.202 -0.158 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -4.844 -0.937 1.096 1.00 0.00 H new ATOM 191 N THR X 13 -2.554 3.546 1.423 1.00 0.00 N ATOM 192 CA THR X 13 -1.813 4.743 1.802 1.00 0.00 C ATOM 193 C THR X 13 -1.396 5.531 0.564 1.00 0.00 C ATOM 194 O THR X 13 -1.189 6.742 0.627 1.00 0.00 O ATOM 195 CB THR X 13 -0.569 4.356 2.606 1.00 0.00 C ATOM 196 OG1 THR X 13 0.243 3.487 1.829 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.991 3.649 3.894 1.00 0.00 C ATOM 0 H THR X 13 -1.972 2.749 1.165 1.00 0.00 H new ATOM 0 HA THR X 13 -2.462 5.369 2.415 1.00 0.00 H new ATOM 0 HB THR X 13 -0.004 5.254 2.857 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.139 3.398 0.931 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.104 3.374 4.465 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.613 4.318 4.489 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.557 2.751 3.647 1.00 0.00 H new ATOM 216 N GLU X 15 1.305 4.703 -1.108 1.00 0.00 N ATOM 217 CA GLU X 15 2.727 4.426 -1.268 1.00 0.00 C ATOM 218 C GLU X 15 2.980 3.631 -2.544 1.00 0.00 C ATOM 219 O GLU X 15 3.796 4.022 -3.378 1.00 0.00 O ATOM 220 CB GLU X 15 3.245 3.638 -0.062 1.00 0.00 C ATOM 221 CG GLU X 15 4.029 4.574 0.861 1.00 0.00 C ATOM 222 CD GLU X 15 5.377 4.914 0.236 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.951 4.043 -0.398 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.816 6.041 0.399 1.00 0.00 O ATOM 0 HA GLU X 15 3.256 5.376 -1.336 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.411 3.191 0.479 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.884 2.820 -0.396 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.459 5.487 1.036 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.178 4.100 1.831 1.00 0.00 H new ATOM 231 N ILE X 16 2.272 2.514 -2.689 1.00 0.00 N ATOM 232 CA ILE X 16 2.425 1.668 -3.869 1.00 0.00 C ATOM 233 C ILE X 16 1.220 1.830 -4.791 1.00 0.00 C ATOM 234 O ILE X 16 0.363 0.951 -4.871 1.00 0.00 O ATOM 235 CB ILE X 16 2.563 0.198 -3.454 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.749 0.035 -2.487 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.793 -0.668 -4.698 1.00 0.00 C ATOM 238 CD1 ILE X 16 5.046 -0.189 -3.271 1.00 0.00 C ATOM 0 H ILE X 16 1.591 2.175 -2.009 1.00 0.00 H new ATOM 0 HA ILE X 16 3.326 1.974 -4.401 1.00 0.00 H new ATOM 0 HB ILE X 16 1.648 -0.119 -2.954 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.842 0.923 -1.862 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.570 -0.807 -1.819 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.891 -1.712 -4.401 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.947 -0.561 -5.377 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.705 -0.347 -5.201 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.877 -0.303 -2.575 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.954 -1.091 -3.877 1.00 0.00 H new ATOM 0 HD13 ILE X 16 5.231 0.667 -3.920 1.00 0.00 H new