USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 : A 6 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.448 X(o=0.45,f=-9.3e-05) USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.142 -18.130 -0.679 1.00 0.00 N ATOM 64 CA ALA A 5 -2.043 -17.050 -0.181 1.00 0.00 C ATOM 65 C ALA A 5 -2.453 -16.129 -1.318 1.00 0.00 C ATOM 66 O ALA A 5 -3.600 -15.781 -1.460 1.00 0.00 O ATOM 67 CB ALA A 5 -1.217 -16.252 0.820 1.00 0.00 C ATOM 0 HA ALA A 5 -2.948 -17.469 0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.821 -15.440 1.225 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.897 -16.906 1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.341 -15.838 0.321 1.00 0.00 H new ATOM 73 N THR A 6 -1.512 -15.712 -2.110 1.00 0.00 N ATOM 74 CA THR A 6 -1.834 -14.779 -3.222 1.00 0.00 C ATOM 75 C THR A 6 -2.994 -15.319 -4.055 1.00 0.00 C ATOM 76 O THR A 6 -3.908 -14.593 -4.384 1.00 0.00 O ATOM 77 CB THR A 6 -0.545 -14.704 -4.034 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.301 -15.966 -4.641 1.00 0.00 O ATOM 79 CG2 THR A 6 0.612 -14.353 -3.095 1.00 0.00 C ATOM 0 H THR A 6 -0.530 -15.977 -2.036 1.00 0.00 H new ATOM 0 HA THR A 6 -2.152 -13.796 -2.874 1.00 0.00 H new ATOM 0 HB THR A 6 -0.634 -13.942 -4.808 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.526 -15.922 -5.166 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.539 -14.297 -3.665 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.418 -13.390 -2.622 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.704 -15.122 -2.328 1.00 0.00 H new ATOM 87 N CYS A 7 -3.000 -16.580 -4.377 1.00 0.00 N ATOM 88 CA CYS A 7 -4.154 -17.108 -5.154 1.00 0.00 C ATOM 89 C CYS A 7 -5.435 -16.659 -4.448 1.00 0.00 C ATOM 90 O CYS A 7 -6.342 -16.119 -5.049 1.00 0.00 O ATOM 91 CB CYS A 7 -4.010 -18.628 -5.115 1.00 0.00 C ATOM 92 SG CYS A 7 -3.550 -19.229 -6.759 1.00 0.00 S ATOM 0 H CYS A 7 -2.273 -17.256 -4.143 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.187 -16.754 -6.184 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.252 -18.914 -4.386 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.947 -19.085 -4.797 1.00 0.00 H new ATOM 0 HG CYS A 7 -3.424 -20.523 -6.729 1.00 0.00 H new ATOM 97 N ALA A 8 -5.485 -16.856 -3.158 1.00 0.00 N ATOM 98 CA ALA A 8 -6.670 -16.423 -2.364 1.00 0.00 C ATOM 99 C ALA A 8 -6.630 -14.917 -2.164 1.00 0.00 C ATOM 100 O ALA A 8 -7.556 -14.195 -2.458 1.00 0.00 O ATOM 101 CB ALA A 8 -6.454 -17.077 -1.007 1.00 0.00 C ATOM 0 H ALA A 8 -4.747 -17.304 -2.615 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.612 -16.688 -2.844 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.279 -16.818 -0.343 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.411 -18.159 -1.128 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.517 -16.722 -0.577 1.00 0.00 H new ATOM 107 N THR A 9 -5.530 -14.475 -1.648 1.00 0.00 N ATOM 108 CA THR A 9 -5.299 -13.042 -1.365 1.00 0.00 C ATOM 109 C THR A 9 -5.472 -12.207 -2.638 1.00 0.00 C ATOM 110 O THR A 9 -5.621 -11.003 -2.601 1.00 0.00 O ATOM 111 CB THR A 9 -3.863 -13.032 -0.855 1.00 0.00 C ATOM 112 OG1 THR A 9 -3.854 -13.461 0.503 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.245 -11.631 -0.945 1.00 0.00 C ATOM 0 H THR A 9 -4.745 -15.077 -1.399 1.00 0.00 H new ATOM 0 HA THR A 9 -5.999 -12.608 -0.651 1.00 0.00 H new ATOM 0 HB THR A 9 -3.271 -13.704 -1.477 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.934 -13.460 0.840 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.221 -11.661 -0.573 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.245 -11.300 -1.983 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.830 -10.936 -0.343 1.00 0.00 H new ATOM 121 N GLN A 10 -5.439 -12.827 -3.771 1.00 0.00 N ATOM 122 CA GLN A 10 -5.591 -12.040 -5.016 1.00 0.00 C ATOM 123 C GLN A 10 -6.832 -11.158 -4.889 1.00 0.00 C ATOM 124 O GLN A 10 -6.882 -10.060 -5.407 1.00 0.00 O ATOM 125 CB GLN A 10 -5.765 -13.068 -6.135 1.00 0.00 C ATOM 126 CG GLN A 10 -5.224 -12.487 -7.443 1.00 0.00 C ATOM 127 CD GLN A 10 -4.096 -13.375 -7.970 1.00 0.00 C ATOM 128 OE1 GLN A 10 -4.248 -14.036 -8.978 1.00 0.00 O ATOM 129 NE2 GLN A 10 -2.961 -13.417 -7.327 1.00 0.00 N ATOM 0 H GLN A 10 -5.315 -13.832 -3.893 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.738 -11.391 -5.215 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.235 -13.987 -5.885 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.818 -13.327 -6.246 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.023 -12.420 -8.181 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.857 -11.474 -7.278 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.833 -12.862 -6.481 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.202 -14.005 -7.671 1.00 0.00 H new ATOM 138 N ARG A 11 -7.828 -11.626 -4.187 1.00 0.00 N ATOM 139 CA ARG A 11 -9.060 -10.805 -4.013 1.00 0.00 C ATOM 140 C ARG A 11 -8.877 -9.797 -2.867 1.00 0.00 C ATOM 141 O ARG A 11 -9.207 -8.640 -3.005 1.00 0.00 O ATOM 142 CB ARG A 11 -10.187 -11.797 -3.698 1.00 0.00 C ATOM 143 CG ARG A 11 -9.856 -12.617 -2.451 1.00 0.00 C ATOM 144 CD ARG A 11 -10.584 -12.023 -1.244 1.00 0.00 C ATOM 145 NE ARG A 11 -11.448 -13.125 -0.738 1.00 0.00 N ATOM 146 CZ ARG A 11 -10.914 -14.160 -0.147 1.00 0.00 C ATOM 147 NH1 ARG A 11 -9.620 -14.231 0.011 1.00 0.00 N ATOM 148 NH2 ARG A 11 -11.676 -15.126 0.289 1.00 0.00 N ATOM 0 H ARG A 11 -7.842 -12.537 -3.728 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.286 -10.224 -4.907 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.121 -11.257 -3.546 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.339 -12.463 -4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.155 -13.655 -2.595 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.780 -12.616 -2.277 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.879 -11.691 -0.481 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.178 -11.154 -1.529 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.460 -13.071 -0.853 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.023 -13.477 -0.328 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.206 -15.041 0.473 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.687 -15.072 0.168 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.260 -15.935 0.751 1.00 0.00 H new ATOM 162 N LEU A 12 -8.358 -10.216 -1.740 1.00 0.00 N ATOM 163 CA LEU A 12 -8.166 -9.255 -0.613 1.00 0.00 C ATOM 164 C LEU A 12 -6.994 -8.366 -0.877 1.00 0.00 C ATOM 165 O LEU A 12 -6.915 -7.275 -0.352 1.00 0.00 O ATOM 166 CB LEU A 12 -8.023 -10.111 0.665 1.00 0.00 C ATOM 167 CG LEU A 12 -6.574 -10.202 1.187 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.653 -10.654 0.086 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.073 -8.869 1.689 1.00 0.00 C ATOM 0 H LEU A 12 -8.061 -11.174 -1.553 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.010 -8.575 -0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.656 -9.691 1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.391 -11.117 0.462 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.579 -10.917 2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.633 -10.714 0.466 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.966 -11.635 -0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.692 -9.940 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.049 -8.977 2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.099 -8.142 0.878 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.709 -8.525 2.505 1.00 0.00 H new ATOM 181 N ALA A 13 -6.096 -8.775 -1.702 1.00 0.00 N ATOM 182 CA ALA A 13 -4.961 -7.888 -1.996 1.00 0.00 C ATOM 183 C ALA A 13 -5.511 -6.497 -2.167 1.00 0.00 C ATOM 184 O ALA A 13 -4.986 -5.524 -1.678 1.00 0.00 O ATOM 185 CB ALA A 13 -4.433 -8.398 -3.315 1.00 0.00 C ATOM 0 H ALA A 13 -6.096 -9.675 -2.182 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.190 -7.871 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.578 -7.796 -3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.125 -9.438 -3.206 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.215 -8.329 -4.071 1.00 0.00 H new ATOM 191 N ASN A 14 -6.628 -6.462 -2.813 1.00 0.00 N ATOM 192 CA ASN A 14 -7.366 -5.212 -3.046 1.00 0.00 C ATOM 193 C ASN A 14 -7.709 -4.556 -1.714 1.00 0.00 C ATOM 194 O ASN A 14 -7.485 -3.385 -1.490 1.00 0.00 O ATOM 195 CB ASN A 14 -8.642 -5.717 -3.697 1.00 0.00 C ATOM 196 CG ASN A 14 -8.392 -6.053 -5.164 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.022 -5.200 -5.945 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.582 -7.279 -5.569 1.00 0.00 N ATOM 0 H ASN A 14 -7.078 -7.289 -3.206 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.816 -4.478 -3.635 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.001 -6.601 -3.171 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.422 -4.960 -3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.420 -7.524 -6.546 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.893 -7.992 -4.909 1.00 0.00 H new ATOM 205 N PHE A 15 -8.253 -5.338 -0.835 1.00 0.00 N ATOM 206 CA PHE A 15 -8.646 -4.849 0.509 1.00 0.00 C ATOM 207 C PHE A 15 -7.453 -4.156 1.153 1.00 0.00 C ATOM 208 O PHE A 15 -7.579 -3.194 1.885 1.00 0.00 O ATOM 209 CB PHE A 15 -9.049 -6.162 1.216 1.00 0.00 C ATOM 210 CG PHE A 15 -8.495 -6.319 2.613 1.00 0.00 C ATOM 211 CD1 PHE A 15 -8.380 -5.245 3.489 1.00 0.00 C ATOM 212 CD2 PHE A 15 -8.140 -7.597 3.033 1.00 0.00 C ATOM 213 CE1 PHE A 15 -7.903 -5.459 4.786 1.00 0.00 C ATOM 214 CE2 PHE A 15 -7.658 -7.820 4.314 1.00 0.00 C ATOM 215 CZ PHE A 15 -7.538 -6.747 5.202 1.00 0.00 C ATOM 0 H PHE A 15 -8.448 -6.326 -0.996 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.448 -4.111 0.535 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.137 -6.215 1.262 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.714 -7.004 0.610 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.657 -4.251 3.169 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.241 -8.428 2.351 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.815 -4.628 5.470 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.377 -8.816 4.624 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.166 -6.909 6.203 1.00 0.00 H new ATOM 225 N LEU A 16 -6.298 -4.652 0.882 1.00 0.00 N ATOM 226 CA LEU A 16 -5.070 -4.075 1.471 1.00 0.00 C ATOM 227 C LEU A 16 -4.445 -3.008 0.575 1.00 0.00 C ATOM 228 O LEU A 16 -4.115 -1.928 1.023 1.00 0.00 O ATOM 229 CB LEU A 16 -4.186 -5.297 1.558 1.00 0.00 C ATOM 230 CG LEU A 16 -4.804 -6.263 2.550 1.00 0.00 C ATOM 231 CD1 LEU A 16 -3.855 -7.434 2.796 1.00 0.00 C ATOM 232 CD2 LEU A 16 -5.088 -5.539 3.866 1.00 0.00 C ATOM 0 H LEU A 16 -6.143 -5.449 0.265 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.238 -3.564 2.419 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.091 -5.767 0.579 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.182 -5.017 1.876 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.740 -6.645 2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.306 -8.124 3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.668 -7.954 1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.913 -7.061 3.198 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.532 -6.236 4.576 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.156 -5.149 4.275 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.779 -4.715 3.686 1.00 0.00 H new ATOM 244 N VAL A 17 -4.273 -3.291 -0.680 1.00 0.00 N ATOM 245 CA VAL A 17 -3.663 -2.278 -1.578 1.00 0.00 C ATOM 246 C VAL A 17 -4.648 -1.129 -1.757 1.00 0.00 C ATOM 247 O VAL A 17 -4.274 0.026 -1.808 1.00 0.00 O ATOM 248 CB VAL A 17 -3.382 -3.023 -2.880 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.274 -4.046 -2.618 1.00 0.00 C ATOM 250 CG2 VAL A 17 -4.640 -3.761 -3.346 1.00 0.00 C ATOM 0 H VAL A 17 -4.526 -4.174 -1.123 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.743 -1.839 -1.192 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.080 -2.314 -3.651 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.057 -4.591 -3.537 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.375 -3.530 -2.281 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.600 -4.747 -1.849 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.429 -4.289 -4.276 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.945 -4.477 -2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.443 -3.043 -3.511 1.00 0.00 H new ATOM 260 N ARG A 18 -5.910 -1.438 -1.799 1.00 0.00 N ATOM 261 CA ARG A 18 -6.932 -0.373 -1.911 1.00 0.00 C ATOM 262 C ARG A 18 -7.112 0.249 -0.527 1.00 0.00 C ATOM 263 O ARG A 18 -7.580 1.362 -0.380 1.00 0.00 O ATOM 264 CB ARG A 18 -8.197 -1.101 -2.354 1.00 0.00 C ATOM 265 CG ARG A 18 -9.215 -0.093 -2.890 1.00 0.00 C ATOM 266 CD ARG A 18 -10.138 -0.786 -3.894 1.00 0.00 C ATOM 267 NE ARG A 18 -11.204 -1.414 -3.064 1.00 0.00 N ATOM 268 CZ ARG A 18 -12.066 -2.229 -3.610 1.00 0.00 C ATOM 269 NH1 ARG A 18 -11.994 -2.503 -4.885 1.00 0.00 N ATOM 270 NH2 ARG A 18 -13.002 -2.771 -2.880 1.00 0.00 N ATOM 0 H ARG A 18 -6.277 -2.389 -1.760 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.673 0.424 -2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.955 -1.832 -3.125 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.623 -1.651 -1.515 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.799 0.322 -2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.700 0.741 -3.368 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.558 -0.072 -4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.599 -1.533 -4.476 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.261 -1.207 -2.067 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.263 -2.080 -5.457 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.669 -3.140 -5.309 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.060 -2.558 -1.884 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.676 -3.408 -3.305 1.00 0.00 H new