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 -8:sc= 0.652 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -68:sc= 0.0535 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 0.459 -9.610 -0.799 1.00 0.00 N ATOM 43 CA ARG X 4 -0.928 -9.255 -0.515 1.00 0.00 C ATOM 44 C ARG X 4 -1.081 -8.820 0.939 1.00 0.00 C ATOM 45 O ARG X 4 -2.106 -9.076 1.570 1.00 0.00 O ATOM 46 CB ARG X 4 -1.839 -10.453 -0.788 1.00 0.00 C ATOM 47 CG ARG X 4 -1.958 -10.670 -2.298 1.00 0.00 C ATOM 48 CD ARG X 4 -2.113 -12.164 -2.589 1.00 0.00 C ATOM 49 NE ARG X 4 -0.855 -12.860 -2.341 1.00 0.00 N ATOM 50 CZ ARG X 4 -0.829 -14.168 -2.106 1.00 0.00 C ATOM 51 NH1 ARG X 4 0.309 -14.768 -1.888 1.00 0.00 N ATOM 52 NH2 ARG X 4 -1.940 -14.851 -2.094 1.00 0.00 N ATOM 0 HA ARG X 4 -1.212 -8.426 -1.164 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -1.435 -11.347 -0.312 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.825 -10.280 -0.356 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.816 -10.122 -2.688 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -1.074 -10.280 -2.803 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -2.899 -12.584 -1.962 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -2.420 -12.310 -3.625 1.00 0.00 H new ATOM 0 HE ARG X 4 0.019 -12.334 -2.348 1.00 0.00 H new ATOM 0 HH11 ARG X 4 1.178 -14.233 -1.898 1.00 0.00 H new ATOM 0 HH12 ARG X 4 0.330 -15.772 -1.708 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -2.829 -14.381 -2.265 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -1.920 -15.855 -1.914 1.00 0.00 H new ATOM 66 N GLY X 5 -0.053 -8.160 1.463 1.00 0.00 N ATOM 67 CA GLY X 5 -0.081 -7.692 2.844 1.00 0.00 C ATOM 68 C GLY X 5 0.810 -6.469 3.023 1.00 0.00 C ATOM 69 O GLY X 5 0.329 -5.337 3.051 1.00 0.00 O ATOM 0 H GLY X 5 0.804 -7.938 0.956 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.104 -7.446 3.128 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.251 -8.489 3.509 1.00 0.00 H new ATOM 73 N PHE X 6 2.112 -6.706 3.144 1.00 0.00 N ATOM 74 CA PHE X 6 3.064 -5.615 3.321 1.00 0.00 C ATOM 75 C PHE X 6 2.798 -4.503 2.311 1.00 0.00 C ATOM 76 O PHE X 6 2.729 -3.329 2.671 1.00 0.00 O ATOM 77 CB PHE X 6 4.492 -6.134 3.147 1.00 0.00 C ATOM 78 CG PHE X 6 5.243 -5.987 4.449 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.671 -4.722 4.871 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.514 -7.115 5.232 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.368 -4.585 6.078 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.211 -6.979 6.439 1.00 0.00 C ATOM 83 CZ PHE X 6 6.637 -5.713 6.862 1.00 0.00 C ATOM 0 H PHE X 6 2.530 -7.636 3.123 1.00 0.00 H new ATOM 0 HA PHE X 6 2.944 -5.213 4.327 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.475 -7.180 2.840 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.999 -5.578 2.358 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.464 -3.852 4.266 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.185 -8.091 4.905 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.698 -3.610 6.404 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.420 -7.849 7.043 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.173 -5.607 7.794 1.00 0.00 H new ATOM 93 N SER X 7 2.649 -4.884 1.047 1.00 0.00 N ATOM 94 CA SER X 7 2.390 -3.910 -0.008 1.00 0.00 C ATOM 95 C SER X 7 0.902 -3.585 -0.084 1.00 0.00 C ATOM 96 O SER X 7 0.488 -2.689 -0.820 1.00 0.00 O ATOM 97 CB SER X 7 2.866 -4.457 -1.353 1.00 0.00 C ATOM 98 OG SER X 7 2.455 -3.576 -2.390 1.00 0.00 O ATOM 0 H SER X 7 2.702 -5.852 0.729 1.00 0.00 H new ATOM 0 HA SER X 7 2.937 -2.997 0.225 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.951 -4.557 -1.354 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.454 -5.452 -1.521 1.00 0.00 H new ATOM 0 HG SER X 7 1.857 -2.893 -2.021 1.00 0.00 H new ATOM 104 N CYS X 8 0.102 -4.321 0.680 1.00 0.00 N ATOM 105 CA CYS X 8 -1.340 -4.104 0.690 1.00 0.00 C ATOM 106 C CYS X 8 -1.701 -2.937 1.604 1.00 0.00 C ATOM 107 O CYS X 8 -2.496 -2.072 1.238 1.00 0.00 O ATOM 108 CB CYS X 8 -2.056 -5.369 1.169 1.00 0.00 C ATOM 109 SG CYS X 8 -3.603 -5.570 0.251 1.00 0.00 S ATOM 0 H CYS X 8 0.424 -5.067 1.296 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.659 -3.868 -0.325 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.417 -6.240 1.021 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.261 -5.302 2.237 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.211 -6.646 0.655 1.00 0.00 H new ATOM 115 N LEU X 9 -1.113 -2.920 2.797 1.00 0.00 N ATOM 116 CA LEU X 9 -1.382 -1.854 3.755 1.00 0.00 C ATOM 117 C LEU X 9 -0.782 -0.536 3.274 1.00 0.00 C ATOM 118 O LEU X 9 -1.212 0.540 3.692 1.00 0.00 O ATOM 119 CB LEU X 9 -0.799 -2.219 5.122 1.00 0.00 C ATOM 120 CG LEU X 9 0.721 -2.329 5.017 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.369 -1.104 5.666 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.190 -3.594 5.740 1.00 0.00 C ATOM 0 H LEU X 9 -0.452 -3.627 3.121 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.462 -1.735 3.844 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.069 -1.462 5.858 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.219 -3.163 5.468 1.00 0.00 H new ATOM 0 HG LEU X 9 1.009 -2.379 3.967 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.454 -1.183 5.591 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.035 -0.202 5.154 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.081 -1.053 6.716 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.275 -3.674 5.666 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.901 -3.542 6.790 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.729 -4.468 5.280 1.00 0.00 H new ATOM 134 N LEU X 10 0.208 -0.627 2.393 1.00 0.00 N ATOM 135 CA LEU X 10 0.854 0.569 1.860 1.00 0.00 C ATOM 136 C LEU X 10 0.032 1.149 0.715 1.00 0.00 C ATOM 137 O LEU X 10 0.247 2.287 0.297 1.00 0.00 O ATOM 138 CB LEU X 10 2.261 0.227 1.360 1.00 0.00 C ATOM 139 CG LEU X 10 3.148 -0.195 2.537 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.504 -0.665 2.007 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.362 0.989 3.491 1.00 0.00 C ATOM 0 H LEU X 10 0.579 -1.507 2.035 1.00 0.00 H new ATOM 0 HA LEU X 10 0.925 1.309 2.657 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.209 -0.577 0.626 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.697 1.090 0.857 1.00 0.00 H new ATOM 0 HG LEU X 10 2.658 -1.005 3.077 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.137 -0.966 2.842 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.359 -1.513 1.338 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.984 0.149 1.463 1.00 0.00 H new ATOM 0 HD21 LEU X 10 3.993 0.677 4.323 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.846 1.805 2.955 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.399 1.327 3.874 1.00 0.00 H new ATOM 153 N LEU X 11 -0.912 0.358 0.213 1.00 0.00 N ATOM 154 CA LEU X 11 -1.765 0.803 -0.883 1.00 0.00 C ATOM 155 C LEU X 11 -2.871 1.714 -0.362 1.00 0.00 C ATOM 156 O LEU X 11 -3.367 2.579 -1.083 1.00 0.00 O ATOM 157 CB LEU X 11 -2.384 -0.407 -1.586 1.00 0.00 C ATOM 158 CG LEU X 11 -2.956 0.025 -2.938 1.00 0.00 C ATOM 159 CD1 LEU X 11 -1.893 -0.153 -4.022 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.175 -0.836 -3.272 1.00 0.00 C ATOM 0 H LEU X 11 -1.104 -0.587 0.545 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.155 1.361 -1.593 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.631 -1.182 -1.729 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.171 -0.837 -0.967 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.252 1.073 -2.890 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.300 0.155 -4.985 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.024 0.460 -3.783 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.596 -1.201 -4.072 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.584 -0.530 -4.235 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -3.878 -1.884 -3.321 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.933 -0.709 -2.499 1.00 0.00 H new ATOM 172 N LEU X 12 -3.253 1.514 0.895 1.00 0.00 N ATOM 173 CA LEU X 12 -4.301 2.324 1.504 1.00 0.00 C ATOM 174 C LEU X 12 -3.824 3.761 1.689 1.00 0.00 C ATOM 175 O LEU X 12 -4.627 4.670 1.896 1.00 0.00 O ATOM 176 CB LEU X 12 -4.695 1.736 2.860 1.00 0.00 C ATOM 177 CG LEU X 12 -5.811 0.709 2.667 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.773 -0.308 3.810 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.165 1.423 2.667 1.00 0.00 C ATOM 0 H LEU X 12 -2.855 0.803 1.508 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.168 2.322 0.843 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.831 1.266 3.329 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.028 2.529 3.529 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.670 0.194 1.717 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.569 -1.040 3.672 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.809 -0.816 3.813 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.914 0.207 4.760 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.962 0.692 2.529 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.305 1.938 3.618 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.194 2.148 1.854 1.00 0.00 H new ATOM 191 N THR X 13 -2.512 3.958 1.612 1.00 0.00 N ATOM 192 CA THR X 13 -1.938 5.288 1.772 1.00 0.00 C ATOM 193 C THR X 13 -1.629 5.904 0.411 1.00 0.00 C ATOM 194 O THR X 13 -1.638 7.125 0.256 1.00 0.00 O ATOM 195 CB THR X 13 -0.653 5.207 2.601 1.00 0.00 C ATOM 196 OG1 THR X 13 0.469 5.184 1.731 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.671 3.934 3.449 1.00 0.00 C ATOM 0 H THR X 13 -1.830 3.219 1.441 1.00 0.00 H new ATOM 0 HA THR X 13 -2.664 5.917 2.288 1.00 0.00 H new ATOM 0 HB THR X 13 -0.587 6.076 3.256 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.481 4.339 1.234 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.244 3.877 4.039 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.533 3.954 4.116 1.00 0.00 H new ATOM 0 HG23 THR X 13 -0.737 3.063 2.797 1.00 0.00 H new ATOM 216 N GLU X 15 1.127 4.553 -1.450 1.00 0.00 N ATOM 217 CA GLU X 15 2.564 4.382 -1.621 1.00 0.00 C ATOM 218 C GLU X 15 2.867 3.506 -2.834 1.00 0.00 C ATOM 219 O GLU X 15 3.461 3.967 -3.810 1.00 0.00 O ATOM 220 CB GLU X 15 3.163 3.746 -0.365 1.00 0.00 C ATOM 221 CG GLU X 15 3.888 4.815 0.454 1.00 0.00 C ATOM 222 CD GLU X 15 5.196 5.199 -0.231 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.059 4.343 -0.337 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.315 6.342 -0.638 1.00 0.00 O ATOM 0 HA GLU X 15 3.010 5.363 -1.783 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.376 3.286 0.233 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.857 2.953 -0.642 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.253 5.694 0.563 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.090 4.441 1.458 1.00 0.00 H new ATOM 231 N ILE X 16 2.459 2.242 -2.768 1.00 0.00 N ATOM 232 CA ILE X 16 2.699 1.313 -3.868 1.00 0.00 C ATOM 233 C ILE X 16 1.544 1.342 -4.866 1.00 0.00 C ATOM 234 O ILE X 16 0.916 0.315 -5.128 1.00 0.00 O ATOM 235 CB ILE X 16 2.868 -0.108 -3.324 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.787 -0.083 -2.098 1.00 0.00 C ATOM 237 CG2 ILE X 16 3.481 -1.001 -4.404 1.00 0.00 C ATOM 238 CD1 ILE X 16 5.063 0.699 -2.420 1.00 0.00 C ATOM 0 H ILE X 16 1.965 1.840 -1.972 1.00 0.00 H new ATOM 0 HA ILE X 16 3.611 1.620 -4.380 1.00 0.00 H new ATOM 0 HB ILE X 16 1.893 -0.503 -3.038 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.271 0.377 -1.255 1.00 0.00 H new ATOM 0 HG13 ILE X 16 4.039 -1.101 -1.801 1.00 0.00 H new ATOM 0 HG21 ILE X 16 3.601 -2.012 -4.015 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.825 -1.022 -5.274 1.00 0.00 H new ATOM 0 HG23 ILE X 16 4.455 -0.606 -4.693 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.712 0.713 -1.544 1.00 0.00 H new ATOM 0 HD12 ILE X 16 5.583 0.221 -3.250 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.804 1.721 -2.696 1.00 0.00 H new