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= -0.418 USER MOD Single : X 8 CYS SG : rot -28:sc= -0.21 USER MOD Single : X 13 THR OG1 : rot 8:sc= 0.203 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 -0.909 -10.104 0.270 1.00 0.00 N ATOM 43 CA ARG X 4 -1.918 -9.205 0.817 1.00 0.00 C ATOM 44 C ARG X 4 -1.557 -8.797 2.242 1.00 0.00 C ATOM 45 O ARG X 4 -2.301 -9.073 3.184 1.00 0.00 O ATOM 46 CB ARG X 4 -3.286 -9.891 0.812 1.00 0.00 C ATOM 47 CG ARG X 4 -4.387 -8.835 0.925 1.00 0.00 C ATOM 48 CD ARG X 4 -5.730 -9.522 1.176 1.00 0.00 C ATOM 49 NE ARG X 4 -6.761 -8.943 0.322 1.00 0.00 N ATOM 50 CZ ARG X 4 -7.923 -9.561 0.132 1.00 0.00 C ATOM 51 NH1 ARG X 4 -8.829 -9.022 -0.636 1.00 0.00 N ATOM 52 NH2 ARG X 4 -8.156 -10.705 0.716 1.00 0.00 N ATOM 0 HA ARG X 4 -1.957 -8.311 0.194 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -3.412 -10.467 -0.105 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.355 -10.594 1.642 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.162 -8.145 1.738 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -4.434 -8.244 0.010 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.642 -10.590 0.979 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -6.012 -9.413 2.223 1.00 0.00 H new ATOM 0 HE ARG X 4 -6.588 -8.049 -0.137 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -8.646 -8.127 -1.090 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -9.721 -9.495 -0.782 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -7.447 -11.124 1.318 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -9.047 -11.180 0.571 1.00 0.00 H new ATOM 66 N GLY X 5 -0.413 -8.140 2.391 1.00 0.00 N ATOM 67 CA GLY X 5 0.037 -7.698 3.707 1.00 0.00 C ATOM 68 C GLY X 5 0.884 -6.436 3.596 1.00 0.00 C ATOM 69 O GLY X 5 0.401 -5.330 3.835 1.00 0.00 O ATOM 0 H GLY X 5 0.216 -7.903 1.624 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.825 -7.507 4.346 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.617 -8.489 4.182 1.00 0.00 H new ATOM 73 N PHE X 6 2.149 -6.611 3.229 1.00 0.00 N ATOM 74 CA PHE X 6 3.055 -5.478 3.087 1.00 0.00 C ATOM 75 C PHE X 6 2.562 -4.535 1.994 1.00 0.00 C ATOM 76 O PHE X 6 2.221 -3.386 2.263 1.00 0.00 O ATOM 77 CB PHE X 6 4.461 -5.972 2.741 1.00 0.00 C ATOM 78 CG PHE X 6 5.405 -5.633 3.869 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.069 -4.400 3.882 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.617 -6.553 4.905 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.944 -4.087 4.927 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.493 -6.239 5.951 1.00 0.00 C ATOM 83 CZ PHE X 6 7.155 -5.006 5.963 1.00 0.00 C ATOM 0 H PHE X 6 2.567 -7.519 3.026 1.00 0.00 H new ATOM 0 HA PHE X 6 3.084 -4.938 4.034 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.449 -7.049 2.574 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.803 -5.510 1.815 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.905 -3.690 3.084 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.105 -7.504 4.896 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.457 -3.137 4.935 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.658 -6.948 6.749 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.829 -4.763 6.771 1.00 0.00 H new ATOM 93 N SER X 7 2.528 -5.030 0.764 1.00 0.00 N ATOM 94 CA SER X 7 2.073 -4.219 -0.360 1.00 0.00 C ATOM 95 C SER X 7 0.588 -3.901 -0.224 1.00 0.00 C ATOM 96 O SER X 7 0.020 -3.183 -1.046 1.00 0.00 O ATOM 97 CB SER X 7 2.319 -4.963 -1.671 1.00 0.00 C ATOM 98 OG SER X 7 3.636 -4.688 -2.129 1.00 0.00 O ATOM 0 H SER X 7 2.807 -5.980 0.519 1.00 0.00 H new ATOM 0 HA SER X 7 2.634 -3.284 -0.361 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.190 -6.035 -1.523 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.590 -4.654 -2.420 1.00 0.00 H new ATOM 0 HG SER X 7 3.797 -5.166 -2.969 1.00 0.00 H new ATOM 104 N CYS X 8 -0.035 -4.442 0.818 1.00 0.00 N ATOM 105 CA CYS X 8 -1.455 -4.211 1.050 1.00 0.00 C ATOM 106 C CYS X 8 -1.677 -2.902 1.802 1.00 0.00 C ATOM 107 O CYS X 8 -2.480 -2.066 1.386 1.00 0.00 O ATOM 108 CB CYS X 8 -2.048 -5.369 1.856 1.00 0.00 C ATOM 109 SG CYS X 8 -3.852 -5.336 1.723 1.00 0.00 S ATOM 0 H CYS X 8 0.418 -5.039 1.510 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.952 -4.147 0.082 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.663 -6.319 1.485 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.748 -5.290 2.901 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.251 -4.113 1.534 1.00 0.00 H new ATOM 115 N LEU X 9 -0.964 -2.727 2.911 1.00 0.00 N ATOM 116 CA LEU X 9 -1.102 -1.512 3.707 1.00 0.00 C ATOM 117 C LEU X 9 -0.495 -0.318 2.974 1.00 0.00 C ATOM 118 O LEU X 9 -0.821 0.833 3.266 1.00 0.00 O ATOM 119 CB LEU X 9 -0.421 -1.690 5.069 1.00 0.00 C ATOM 120 CG LEU X 9 1.098 -1.744 4.892 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.713 -0.414 5.330 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.669 -2.873 5.754 1.00 0.00 C ATOM 0 H LEU X 9 -0.292 -3.403 3.276 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.164 -1.323 3.863 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.689 -0.865 5.729 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.773 -2.606 5.544 1.00 0.00 H new ATOM 0 HG LEU X 9 1.334 -1.926 3.844 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.795 -0.454 5.203 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.306 0.393 4.721 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.477 -0.232 6.378 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.751 -2.914 5.630 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.431 -2.687 6.801 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.232 -3.823 5.445 1.00 0.00 H new ATOM 134 N LEU X 10 0.387 -0.600 2.019 1.00 0.00 N ATOM 135 CA LEU X 10 1.028 0.461 1.250 1.00 0.00 C ATOM 136 C LEU X 10 0.021 1.119 0.313 1.00 0.00 C ATOM 137 O LEU X 10 0.101 2.318 0.044 1.00 0.00 O ATOM 138 CB LEU X 10 2.190 -0.111 0.431 1.00 0.00 C ATOM 139 CG LEU X 10 3.445 -0.197 1.303 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.334 -1.340 0.807 1.00 0.00 C ATOM 141 CD2 LEU X 10 4.223 1.119 1.218 1.00 0.00 C ATOM 0 H LEU X 10 0.672 -1.545 1.761 1.00 0.00 H new ATOM 0 HA LEU X 10 1.410 1.209 1.945 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.929 -1.100 0.054 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.381 0.521 -0.437 1.00 0.00 H new ATOM 0 HG LEU X 10 3.152 -0.381 2.337 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.228 -1.401 1.428 1.00 0.00 H new ATOM 0 HD12 LEU X 10 3.785 -2.280 0.867 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.623 -1.154 -0.227 1.00 0.00 H new ATOM 0 HD21 LEU X 10 5.116 1.055 1.840 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.514 1.304 0.184 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.594 1.937 1.570 1.00 0.00 H new ATOM 153 N LEU X 11 -0.924 0.326 -0.182 1.00 0.00 N ATOM 154 CA LEU X 11 -1.942 0.842 -1.089 1.00 0.00 C ATOM 155 C LEU X 11 -3.041 1.557 -0.309 1.00 0.00 C ATOM 156 O LEU X 11 -3.753 2.402 -0.852 1.00 0.00 O ATOM 157 CB LEU X 11 -2.552 -0.307 -1.896 1.00 0.00 C ATOM 158 CG LEU X 11 -3.616 0.243 -2.848 1.00 0.00 C ATOM 159 CD1 LEU X 11 -3.444 -0.393 -4.228 1.00 0.00 C ATOM 160 CD2 LEU X 11 -5.007 -0.091 -2.303 1.00 0.00 C ATOM 0 H LEU X 11 -1.006 -0.669 0.028 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.471 1.554 -1.767 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.774 -0.821 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.996 -1.042 -1.224 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.506 1.324 -2.931 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -4.202 -0.001 -4.906 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.453 -0.157 -4.616 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -3.554 -1.474 -4.147 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.767 0.300 -2.980 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -5.116 -1.172 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.130 0.361 -1.319 1.00 0.00 H new ATOM 172 N LEU X 12 -3.173 1.216 0.969 1.00 0.00 N ATOM 173 CA LEU X 12 -4.188 1.833 1.813 1.00 0.00 C ATOM 174 C LEU X 12 -3.774 3.249 2.202 1.00 0.00 C ATOM 175 O LEU X 12 -4.419 3.889 3.031 1.00 0.00 O ATOM 176 CB LEU X 12 -4.395 0.996 3.077 1.00 0.00 C ATOM 177 CG LEU X 12 -5.386 -0.132 2.786 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.109 -1.310 3.720 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.813 0.373 3.014 1.00 0.00 C ATOM 0 H LEU X 12 -2.594 0.521 1.440 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.121 1.880 1.251 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.444 0.581 3.411 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.770 1.625 3.885 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.274 -0.455 1.751 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.816 -2.113 3.512 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.093 -1.670 3.560 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.221 -0.988 4.755 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.521 -0.430 2.807 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.924 0.696 4.049 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.012 1.213 2.348 1.00 0.00 H new ATOM 191 N THR X 13 -2.693 3.730 1.596 1.00 0.00 N ATOM 192 CA THR X 13 -2.202 5.073 1.886 1.00 0.00 C ATOM 193 C THR X 13 -1.786 5.780 0.600 1.00 0.00 C ATOM 194 O THR X 13 -1.681 7.006 0.561 1.00 0.00 O ATOM 195 CB THR X 13 -1.006 4.997 2.839 1.00 0.00 C ATOM 196 OG1 THR X 13 -0.055 4.074 2.328 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.479 4.535 4.218 1.00 0.00 C ATOM 0 H THR X 13 -2.144 3.215 0.907 1.00 0.00 H new ATOM 0 HA THR X 13 -3.005 5.640 2.356 1.00 0.00 H new ATOM 0 HB THR X 13 -0.547 5.982 2.927 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.324 3.791 1.429 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.627 4.481 4.896 1.00 0.00 H new ATOM 0 HG22 THR X 13 -2.209 5.244 4.609 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.939 3.550 4.134 1.00 0.00 H new ATOM 216 N GLU X 15 1.013 4.465 -1.708 1.00 0.00 N ATOM 217 CA GLU X 15 2.467 4.382 -1.796 1.00 0.00 C ATOM 218 C GLU X 15 2.859 3.461 -2.943 1.00 0.00 C ATOM 219 O GLU X 15 3.654 3.827 -3.807 1.00 0.00 O ATOM 220 CB GLU X 15 3.043 3.847 -0.484 1.00 0.00 C ATOM 221 CG GLU X 15 3.162 4.991 0.526 1.00 0.00 C ATOM 222 CD GLU X 15 4.548 5.620 0.439 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.375 5.299 1.276 1.00 0.00 O ATOM 224 OE2 GLU X 15 4.762 6.414 -0.462 1.00 0.00 O ATOM 0 HA GLU X 15 2.869 5.378 -1.979 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.400 3.062 -0.086 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.021 3.400 -0.660 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.399 5.743 0.327 1.00 0.00 H new ATOM 0 HG3 GLU X 15 2.986 4.617 1.534 1.00 0.00 H new ATOM 231 N ILE X 16 2.283 2.264 -2.943 1.00 0.00 N ATOM 232 CA ILE X 16 2.557 1.293 -3.979 1.00 0.00 C ATOM 233 C ILE X 16 1.729 1.603 -5.222 1.00 0.00 C ATOM 234 O ILE X 16 1.275 0.699 -5.924 1.00 0.00 O ATOM 235 CB ILE X 16 2.211 -0.093 -3.459 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.521 -1.130 -4.527 1.00 0.00 C ATOM 237 CG2 ILE X 16 0.726 -0.135 -3.127 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.332 -2.266 -3.908 1.00 0.00 C ATOM 0 H ILE X 16 1.623 1.949 -2.232 1.00 0.00 H new ATOM 0 HA ILE X 16 3.613 1.334 -4.247 1.00 0.00 H new ATOM 0 HB ILE X 16 2.798 -0.311 -2.567 1.00 0.00 H new ATOM 0 HG12 ILE X 16 1.596 -1.518 -4.952 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.080 -0.672 -5.343 1.00 0.00 H new ATOM 0 HG21 ILE X 16 0.465 -1.125 -2.753 1.00 0.00 H new ATOM 0 HG22 ILE X 16 0.502 0.612 -2.365 1.00 0.00 H new ATOM 0 HG23 ILE X 16 0.146 0.078 -4.025 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.556 -3.011 -4.671 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.263 -1.870 -3.504 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.756 -2.729 -3.107 1.00 0.00 H new