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 -22:sc= -0.323 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 6:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 -0.327 -10.111 0.198 1.00 0.00 N ATOM 43 CA ARG X 4 -1.553 -9.430 0.602 1.00 0.00 C ATOM 44 C ARG X 4 -1.371 -8.758 1.958 1.00 0.00 C ATOM 45 O ARG X 4 -2.276 -8.765 2.792 1.00 0.00 O ATOM 46 CB ARG X 4 -2.706 -10.433 0.676 1.00 0.00 C ATOM 47 CG ARG X 4 -3.161 -10.795 -0.739 1.00 0.00 C ATOM 48 CD ARG X 4 -4.358 -9.927 -1.128 1.00 0.00 C ATOM 49 NE ARG X 4 -5.534 -10.312 -0.356 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.222 -11.409 -0.655 1.00 0.00 C ATOM 51 NH1 ARG X 4 -7.271 -11.733 0.051 1.00 0.00 N ATOM 52 NH2 ARG X 4 -5.850 -12.162 -1.654 1.00 0.00 N ATOM 0 HA ARG X 4 -1.784 -8.666 -0.140 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.388 -11.330 1.207 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.537 -10.007 1.238 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.344 -10.644 -1.445 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.432 -11.850 -0.786 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -4.127 -8.876 -0.952 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -4.563 -10.034 -2.193 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.833 -9.730 0.426 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -7.562 -11.144 0.831 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -7.800 -12.575 -0.178 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -5.031 -11.909 -2.206 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -6.379 -13.004 -1.883 1.00 0.00 H new ATOM 66 N GLY X 5 -0.194 -8.177 2.173 1.00 0.00 N ATOM 67 CA GLY X 5 0.096 -7.502 3.433 1.00 0.00 C ATOM 68 C GLY X 5 1.018 -6.308 3.211 1.00 0.00 C ATOM 69 O GLY X 5 0.584 -5.157 3.264 1.00 0.00 O ATOM 0 H GLY X 5 0.569 -8.160 1.496 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.834 -7.168 3.894 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.562 -8.202 4.127 1.00 0.00 H new ATOM 73 N PHE X 6 2.293 -6.591 2.961 1.00 0.00 N ATOM 74 CA PHE X 6 3.269 -5.532 2.733 1.00 0.00 C ATOM 75 C PHE X 6 2.732 -4.516 1.729 1.00 0.00 C ATOM 76 O PHE X 6 2.807 -3.308 1.954 1.00 0.00 O ATOM 77 CB PHE X 6 4.577 -6.128 2.209 1.00 0.00 C ATOM 78 CG PHE X 6 5.701 -5.784 3.158 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.902 -6.550 4.313 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.541 -4.699 2.882 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.944 -6.230 5.191 1.00 0.00 C ATOM 82 CE2 PHE X 6 7.582 -4.379 3.761 1.00 0.00 C ATOM 83 CZ PHE X 6 7.784 -5.145 4.916 1.00 0.00 C ATOM 0 H PHE X 6 2.672 -7.537 2.911 1.00 0.00 H new ATOM 0 HA PHE X 6 3.456 -5.027 3.681 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.484 -7.210 2.115 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.794 -5.739 1.214 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.254 -7.387 4.526 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.386 -4.109 1.991 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.100 -6.821 6.081 1.00 0.00 H new ATOM 0 HE2 PHE X 6 8.230 -3.541 3.549 1.00 0.00 H new ATOM 0 HZ PHE X 6 8.588 -4.898 5.594 1.00 0.00 H new ATOM 93 N SER X 7 2.189 -5.014 0.623 1.00 0.00 N ATOM 94 CA SER X 7 1.641 -4.139 -0.407 1.00 0.00 C ATOM 95 C SER X 7 0.202 -3.760 -0.076 1.00 0.00 C ATOM 96 O SER X 7 -0.403 -2.933 -0.759 1.00 0.00 O ATOM 97 CB SER X 7 1.687 -4.839 -1.765 1.00 0.00 C ATOM 98 OG SER X 7 1.044 -4.022 -2.736 1.00 0.00 O ATOM 0 H SER X 7 2.117 -6.011 0.418 1.00 0.00 H new ATOM 0 HA SER X 7 2.244 -3.232 -0.446 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.721 -5.025 -2.056 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.193 -5.809 -1.704 1.00 0.00 H new ATOM 0 HG SER X 7 0.432 -3.401 -2.288 1.00 0.00 H new ATOM 104 N CYS X 8 -0.339 -4.367 0.974 1.00 0.00 N ATOM 105 CA CYS X 8 -1.710 -4.084 1.385 1.00 0.00 C ATOM 106 C CYS X 8 -1.763 -2.816 2.232 1.00 0.00 C ATOM 107 O CYS X 8 -2.647 -1.978 2.056 1.00 0.00 O ATOM 108 CB CYS X 8 -2.269 -5.258 2.188 1.00 0.00 C ATOM 109 SG CYS X 8 -4.021 -5.482 1.792 1.00 0.00 S ATOM 0 H CYS X 8 0.146 -5.053 1.553 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.314 -3.937 0.490 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.714 -6.167 1.957 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.147 -5.073 3.255 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.496 -6.482 2.474 1.00 0.00 H new ATOM 115 N LEU X 9 -0.813 -2.682 3.151 1.00 0.00 N ATOM 116 CA LEU X 9 -0.764 -1.512 4.020 1.00 0.00 C ATOM 117 C LEU X 9 -0.306 -0.283 3.238 1.00 0.00 C ATOM 118 O LEU X 9 -0.594 0.850 3.623 1.00 0.00 O ATOM 119 CB LEU X 9 0.190 -1.765 5.188 1.00 0.00 C ATOM 120 CG LEU X 9 1.610 -1.959 4.655 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.440 -0.708 4.947 1.00 0.00 C ATOM 122 CD2 LEU X 9 2.250 -3.166 5.342 1.00 0.00 C ATOM 0 H LEU X 9 -0.072 -3.364 3.313 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.766 -1.329 4.408 1.00 0.00 H new ATOM 0 HB2 LEU X 9 0.162 -0.925 5.882 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.125 -2.648 5.744 1.00 0.00 H new ATOM 0 HG LEU X 9 1.575 -2.128 3.579 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.452 -0.846 4.567 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.984 0.153 4.459 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.476 -0.538 6.023 1.00 0.00 H new ATOM 0 HD21 LEU X 9 3.262 -3.306 4.963 1.00 0.00 H new ATOM 0 HD22 LEU X 9 2.285 -2.996 6.418 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.659 -4.058 5.135 1.00 0.00 H new ATOM 134 N LEU X 10 0.405 -0.515 2.139 1.00 0.00 N ATOM 135 CA LEU X 10 0.895 0.582 1.311 1.00 0.00 C ATOM 136 C LEU X 10 -0.215 1.092 0.396 1.00 0.00 C ATOM 137 O LEU X 10 -0.288 2.284 0.098 1.00 0.00 O ATOM 138 CB LEU X 10 2.080 0.112 0.461 1.00 0.00 C ATOM 139 CG LEU X 10 3.268 -0.236 1.365 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.392 -0.840 0.520 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.788 1.025 2.069 1.00 0.00 C ATOM 0 H LEU X 10 0.653 -1.445 1.803 1.00 0.00 H new ATOM 0 HA LEU X 10 1.218 1.391 1.966 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.793 -0.759 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.365 0.893 -0.244 1.00 0.00 H new ATOM 0 HG LEU X 10 2.940 -0.955 2.116 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.237 -1.088 1.162 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.032 -1.744 0.029 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.708 -0.119 -0.234 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.632 0.763 2.708 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.109 1.752 1.323 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.993 1.456 2.677 1.00 0.00 H new ATOM 153 N LEU X 11 -1.074 0.180 -0.047 1.00 0.00 N ATOM 154 CA LEU X 11 -2.177 0.547 -0.928 1.00 0.00 C ATOM 155 C LEU X 11 -3.180 1.429 -0.191 1.00 0.00 C ATOM 156 O LEU X 11 -3.754 2.352 -0.770 1.00 0.00 O ATOM 157 CB LEU X 11 -2.880 -0.713 -1.438 1.00 0.00 C ATOM 158 CG LEU X 11 -2.970 -0.671 -2.966 1.00 0.00 C ATOM 159 CD1 LEU X 11 -3.678 -1.930 -3.469 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.762 0.565 -3.399 1.00 0.00 C ATOM 0 H LEU X 11 -1.029 -0.812 0.187 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.773 1.104 -1.773 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -2.332 -1.600 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.879 -0.784 -1.007 1.00 0.00 H new ATOM 0 HG LEU X 11 -1.966 -0.624 -3.387 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -3.743 -1.901 -4.557 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -3.115 -2.811 -3.162 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -4.682 -1.976 -3.047 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -3.825 0.594 -4.487 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.766 0.519 -2.978 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -3.259 1.463 -3.041 1.00 0.00 H new ATOM 172 N LEU X 12 -3.387 1.139 1.090 1.00 0.00 N ATOM 173 CA LEU X 12 -4.324 1.911 1.897 1.00 0.00 C ATOM 174 C LEU X 12 -3.734 3.276 2.244 1.00 0.00 C ATOM 175 O LEU X 12 -4.197 3.945 3.168 1.00 0.00 O ATOM 176 CB LEU X 12 -4.651 1.154 3.186 1.00 0.00 C ATOM 177 CG LEU X 12 -5.660 0.043 2.888 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.389 -1.153 3.802 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.077 0.563 3.140 1.00 0.00 C ATOM 0 H LEU X 12 -2.922 0.380 1.588 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.237 2.057 1.319 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.742 0.729 3.610 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.059 1.840 3.929 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.563 -0.266 1.847 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.108 -1.944 3.589 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.379 -1.524 3.626 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.486 -0.845 4.843 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.798 -0.227 2.928 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.172 0.871 4.181 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.272 1.416 2.490 1.00 0.00 H new ATOM 191 N THR X 13 -2.712 3.683 1.498 1.00 0.00 N ATOM 192 CA THR X 13 -2.069 4.969 1.740 1.00 0.00 C ATOM 193 C THR X 13 -1.665 5.625 0.422 1.00 0.00 C ATOM 194 O THR X 13 -1.369 6.820 0.378 1.00 0.00 O ATOM 195 CB THR X 13 -0.831 4.779 2.619 1.00 0.00 C ATOM 196 OG1 THR X 13 0.031 3.821 2.018 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.255 4.288 4.003 1.00 0.00 C ATOM 0 H THR X 13 -2.314 3.146 0.727 1.00 0.00 H new ATOM 0 HA THR X 13 -2.780 5.617 2.251 1.00 0.00 H new ATOM 0 HB THR X 13 -0.307 5.729 2.719 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.318 3.575 1.136 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.372 4.153 4.628 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.916 5.023 4.463 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.780 3.338 3.907 1.00 0.00 H new ATOM 216 N GLU X 15 0.959 4.468 -1.731 1.00 0.00 N ATOM 217 CA GLU X 15 2.414 4.501 -1.789 1.00 0.00 C ATOM 218 C GLU X 15 2.903 3.549 -2.870 1.00 0.00 C ATOM 219 O GLU X 15 3.760 3.895 -3.683 1.00 0.00 O ATOM 220 CB GLU X 15 3.002 4.091 -0.436 1.00 0.00 C ATOM 221 CG GLU X 15 3.064 5.310 0.485 1.00 0.00 C ATOM 222 CD GLU X 15 4.397 6.029 0.308 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.225 5.926 1.198 1.00 0.00 O ATOM 224 OE2 GLU X 15 4.570 6.672 -0.714 1.00 0.00 O ATOM 0 HA GLU X 15 2.739 5.515 -2.024 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.390 3.311 0.017 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.000 3.674 -0.573 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.242 5.989 0.259 1.00 0.00 H new ATOM 0 HG3 GLU X 15 2.944 4.999 1.523 1.00 0.00 H new ATOM 231 N ILE X 16 2.340 2.345 -2.875 1.00 0.00 N ATOM 232 CA ILE X 16 2.701 1.344 -3.853 1.00 0.00 C ATOM 233 C ILE X 16 1.984 1.614 -5.173 1.00 0.00 C ATOM 234 O ILE X 16 1.596 0.690 -5.885 1.00 0.00 O ATOM 235 CB ILE X 16 2.311 -0.025 -3.318 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.696 -1.095 -4.327 1.00 0.00 C ATOM 237 CG2 ILE X 16 0.804 -0.055 -3.094 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.425 -2.230 -3.609 1.00 0.00 C ATOM 0 H ILE X 16 1.630 2.045 -2.207 1.00 0.00 H new ATOM 0 HA ILE X 16 3.775 1.378 -4.033 1.00 0.00 H new ATOM 0 HB ILE X 16 2.829 -0.216 -2.378 1.00 0.00 H new ATOM 0 HG12 ILE X 16 1.805 -1.478 -4.826 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.335 -0.669 -5.100 1.00 0.00 H new ATOM 0 HG21 ILE X 16 0.513 -1.033 -2.710 1.00 0.00 H new ATOM 0 HG22 ILE X 16 0.528 0.715 -2.373 1.00 0.00 H new ATOM 0 HG23 ILE X 16 0.292 0.131 -4.038 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.702 -2.998 -4.331 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.324 -1.840 -3.131 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.770 -2.662 -2.852 1.00 0.00 H new