USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 -5.929 -1.202 -1.203 1.00 0.00 N ATOM 52 CA LEU A 4 -6.071 -2.204 -2.258 1.00 0.00 C ATOM 53 C LEU A 4 -5.314 -1.804 -3.510 1.00 0.00 C ATOM 54 O LEU A 4 -4.488 -2.558 -4.022 1.00 0.00 O ATOM 55 CB LEU A 4 -7.550 -2.460 -2.594 1.00 0.00 C ATOM 56 CG LEU A 4 -8.565 -1.970 -1.555 1.00 0.00 C ATOM 57 CD1 LEU A 4 -9.882 -1.613 -2.227 1.00 0.00 C ATOM 58 CD2 LEU A 4 -8.783 -3.029 -0.482 1.00 0.00 C ATOM 0 HA LEU A 4 -5.639 -3.129 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.775 -1.981 -3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.691 -3.532 -2.734 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.167 -1.074 -1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.592 -1.267 -1.476 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.715 -0.823 -2.959 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.285 -2.493 -2.729 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.506 -2.664 0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.161 -3.942 -0.943 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.838 -3.240 0.019 1.00 0.00 H new ATOM 70 N PRO A 5 -5.604 -0.616 -4.023 1.00 0.00 N ATOM 71 CA PRO A 5 -4.987 -0.081 -5.231 1.00 0.00 C ATOM 72 C PRO A 5 -3.620 0.519 -4.928 1.00 0.00 C ATOM 73 O PRO A 5 -2.820 0.772 -5.827 1.00 0.00 O ATOM 74 CB PRO A 5 -6.004 0.991 -5.670 1.00 0.00 C ATOM 75 CG PRO A 5 -7.179 0.772 -4.765 1.00 0.00 C ATOM 76 CD PRO A 5 -6.577 0.321 -3.494 1.00 0.00 C ATOM 0 HA PRO A 5 -4.795 -0.829 -6.000 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.597 1.996 -5.559 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.280 0.873 -6.718 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.754 1.688 -4.630 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.860 0.024 -5.171 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.116 1.135 -2.934 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.300 -0.153 -2.830 1.00 0.00 H new ATOM 84 N GLN A 6 -3.361 0.715 -3.638 1.00 0.00 N ATOM 85 CA GLN A 6 -2.091 1.252 -3.178 1.00 0.00 C ATOM 86 C GLN A 6 -1.296 0.173 -2.441 1.00 0.00 C ATOM 87 O GLN A 6 -0.102 0.328 -2.204 1.00 0.00 O ATOM 88 CB GLN A 6 -2.318 2.453 -2.255 1.00 0.00 C ATOM 89 CG GLN A 6 -3.470 3.347 -2.684 1.00 0.00 C ATOM 90 CD GLN A 6 -3.289 4.784 -2.236 1.00 0.00 C ATOM 91 OE1 GLN A 6 -2.550 5.551 -2.855 1.00 0.00 O ATOM 92 NE2 GLN A 6 -3.966 5.158 -1.156 1.00 0.00 N ATOM 0 H GLN A 6 -4.022 0.507 -2.890 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.522 1.581 -4.048 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.508 2.092 -1.244 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.405 3.047 -2.215 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.563 3.318 -3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.401 2.956 -2.273 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.567 4.490 -0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.885 6.114 -0.809 1.00 0.00 H new ATOM 101 N LEU A 7 -1.968 -0.922 -2.079 1.00 0.00 N ATOM 102 CA LEU A 7 -1.321 -2.022 -1.368 1.00 0.00 C ATOM 103 C LEU A 7 -0.041 -2.469 -2.071 1.00 0.00 C ATOM 104 O LEU A 7 0.877 -2.991 -1.439 1.00 0.00 O ATOM 105 CB LEU A 7 -2.283 -3.204 -1.240 1.00 0.00 C ATOM 106 CG LEU A 7 -1.914 -4.226 -0.162 1.00 0.00 C ATOM 107 CD1 LEU A 7 -1.912 -3.574 1.212 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.877 -5.403 -0.194 1.00 0.00 C ATOM 0 H LEU A 7 -2.960 -1.069 -2.267 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.052 -1.662 -0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.281 -2.819 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.336 -3.715 -2.201 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.910 -4.597 -0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.648 -4.315 1.966 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.184 -2.763 1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.903 -3.175 1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.601 -6.120 0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.892 -5.048 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.830 -5.885 -1.170 1.00 0.00 H new ATOM 120 N VAL A 8 0.012 -2.255 -3.379 1.00 0.00 N ATOM 121 CA VAL A 8 1.178 -2.631 -4.169 1.00 0.00 C ATOM 122 C VAL A 8 2.229 -1.536 -4.133 1.00 0.00 C ATOM 123 O VAL A 8 3.280 -1.672 -3.498 1.00 0.00 O ATOM 124 CB VAL A 8 0.799 -2.927 -5.634 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.000 -3.461 -6.401 1.00 0.00 C ATOM 126 CG2 VAL A 8 -0.360 -3.909 -5.697 1.00 0.00 C ATOM 0 H VAL A 8 -0.739 -1.823 -3.916 1.00 0.00 H new ATOM 0 HA VAL A 8 1.586 -3.539 -3.725 1.00 0.00 H new ATOM 0 HB VAL A 8 0.483 -1.995 -6.103 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.712 -3.664 -7.433 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.800 -2.720 -6.386 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.350 -4.382 -5.934 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.614 -4.106 -6.739 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.074 -4.841 -5.211 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.225 -3.484 -5.187 1.00 0.00 H new ATOM 136 N CYS A 9 1.930 -0.437 -4.800 1.00 0.00 N ATOM 137 CA CYS A 9 2.843 0.694 -4.826 1.00 0.00 C ATOM 138 C CYS A 9 3.237 1.047 -3.409 1.00 0.00 C ATOM 139 O CYS A 9 4.397 1.375 -3.128 1.00 0.00 O ATOM 140 CB CYS A 9 2.205 1.897 -5.524 1.00 0.00 C ATOM 141 SG CYS A 9 2.387 1.889 -7.322 1.00 0.00 S ATOM 0 H CYS A 9 1.068 -0.302 -5.328 1.00 0.00 H new ATOM 0 HA CYS A 9 3.733 0.420 -5.392 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.144 1.926 -5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.649 2.811 -5.129 1.00 0.00 H new ATOM 0 HG CYS A 9 1.814 2.944 -7.821 1.00 0.00 H new ATOM 147 N ARG A 10 2.289 0.927 -2.488 1.00 0.00 N ATOM 148 CA ARG A 10 2.623 1.196 -1.117 1.00 0.00 C ATOM 149 C ARG A 10 3.625 0.178 -0.669 1.00 0.00 C ATOM 150 O ARG A 10 4.617 0.544 -0.120 1.00 0.00 O ATOM 151 CB ARG A 10 1.445 1.191 -0.164 1.00 0.00 C ATOM 152 CG ARG A 10 1.886 1.499 1.262 1.00 0.00 C ATOM 153 CD ARG A 10 0.845 2.328 1.991 1.00 0.00 C ATOM 154 NE ARG A 10 -0.219 1.492 2.543 1.00 0.00 N ATOM 155 CZ ARG A 10 -1.010 1.863 3.547 1.00 0.00 C ATOM 156 NH1 ARG A 10 -0.866 3.055 4.113 1.00 0.00 N ATOM 157 NH2 ARG A 10 -1.952 1.038 3.986 1.00 0.00 N ATOM 0 H ARG A 10 1.322 0.655 -2.665 1.00 0.00 H new ATOM 0 HA ARG A 10 3.020 2.211 -1.086 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.710 1.928 -0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.955 0.218 -0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.056 0.568 1.802 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.835 2.035 1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.323 2.888 2.795 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.416 3.059 1.305 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.364 0.569 2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.145 3.694 3.779 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.476 3.332 4.882 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.069 0.121 3.554 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.559 1.320 4.755 1.00 0.00 H new ATOM 171 N LEU A 11 3.382 -1.094 -0.969 1.00 0.00 N ATOM 172 CA LEU A 11 4.310 -2.166 -0.630 1.00 0.00 C ATOM 173 C LEU A 11 5.691 -1.585 -0.639 1.00 0.00 C ATOM 174 O LEU A 11 6.486 -1.767 0.294 1.00 0.00 O ATOM 175 CB LEU A 11 4.205 -3.324 -1.624 1.00 0.00 C ATOM 176 CG LEU A 11 4.549 -4.699 -1.052 1.00 0.00 C ATOM 177 CD1 LEU A 11 5.940 -4.690 -0.437 1.00 0.00 C ATOM 178 CD2 LEU A 11 3.512 -5.119 -0.020 1.00 0.00 C ATOM 0 H LEU A 11 2.540 -1.409 -1.452 1.00 0.00 H new ATOM 0 HA LEU A 11 4.070 -2.571 0.353 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.189 -3.355 -2.017 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.867 -3.121 -2.466 1.00 0.00 H new ATOM 0 HG LEU A 11 4.540 -5.423 -1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.167 -5.678 -0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.674 -4.432 -1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.978 -3.954 0.366 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.771 -6.100 0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.492 -4.392 0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.530 -5.166 -0.490 1.00 0.00 H new ATOM 190 N VAL A 12 5.929 -0.775 -1.661 1.00 0.00 N ATOM 191 CA VAL A 12 7.173 -0.073 -1.730 1.00 0.00 C ATOM 192 C VAL A 12 7.273 0.772 -0.481 1.00 0.00 C ATOM 193 O VAL A 12 8.276 0.749 0.233 1.00 0.00 O ATOM 194 CB VAL A 12 7.305 0.803 -2.991 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.708 1.384 -3.096 1.00 0.00 C ATOM 196 CG2 VAL A 12 6.958 0.002 -4.238 1.00 0.00 C ATOM 0 H VAL A 12 5.284 -0.599 -2.431 1.00 0.00 H new ATOM 0 HA VAL A 12 7.987 -0.795 -1.794 1.00 0.00 H new ATOM 0 HB VAL A 12 6.600 1.630 -2.910 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.781 1.999 -3.993 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.915 1.996 -2.218 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.434 0.573 -3.152 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.057 0.638 -5.118 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.636 -0.847 -4.325 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.932 -0.359 -4.165 1.00 0.00 H new ATOM 206 N LEU A 13 6.179 1.464 -0.190 1.00 0.00 N ATOM 207 CA LEU A 13 6.098 2.258 1.021 1.00 0.00 C ATOM 208 C LEU A 13 5.568 1.449 2.208 1.00 0.00 C ATOM 209 O LEU A 13 5.505 1.965 3.322 1.00 0.00 O ATOM 210 CB LEU A 13 5.318 3.553 0.856 1.00 0.00 C ATOM 211 CG LEU A 13 5.124 4.033 -0.583 1.00 0.00 C ATOM 212 CD1 LEU A 13 4.079 5.136 -0.641 1.00 0.00 C ATOM 213 CD2 LEU A 13 6.445 4.516 -1.164 1.00 0.00 C ATOM 0 H LEU A 13 5.343 1.490 -0.774 1.00 0.00 H new ATOM 0 HA LEU A 13 7.127 2.545 1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.336 3.425 1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.829 4.337 1.415 1.00 0.00 H new ATOM 0 HG LEU A 13 4.770 3.194 -1.182 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.954 5.465 -1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.129 4.757 -0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.403 5.977 -0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.290 4.854 -2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.827 5.342 -0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.166 3.699 -1.157 1.00 0.00 H new ATOM 225 N ARG A 14 5.261 0.158 2.001 1.00 0.00 N ATOM 226 CA ARG A 14 4.844 -0.679 3.104 1.00 0.00 C ATOM 227 C ARG A 14 5.996 -0.574 4.078 1.00 0.00 C ATOM 228 O ARG A 14 5.838 -0.470 5.294 1.00 0.00 O ATOM 229 CB ARG A 14 4.622 -2.134 2.673 1.00 0.00 C ATOM 230 CG ARG A 14 4.665 -3.131 3.822 1.00 0.00 C ATOM 231 CD ARG A 14 5.956 -3.932 3.817 1.00 0.00 C ATOM 232 NE ARG A 14 6.392 -4.280 5.168 1.00 0.00 N ATOM 233 CZ ARG A 14 7.631 -4.662 5.471 1.00 0.00 C ATOM 234 NH1 ARG A 14 8.558 -4.745 4.525 1.00 0.00 N ATOM 235 NH2 ARG A 14 7.943 -4.962 6.724 1.00 0.00 N ATOM 0 H ARG A 14 5.297 -0.308 1.095 1.00 0.00 H new ATOM 0 HA ARG A 14 3.890 -0.362 3.525 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.656 -2.211 2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.382 -2.406 1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.569 -2.600 4.769 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.815 -3.809 3.749 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.814 -4.843 3.236 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.738 -3.356 3.321 1.00 0.00 H new ATOM 0 HE ARG A 14 5.707 -4.227 5.922 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.323 -4.515 3.559 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.505 -5.038 4.764 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.234 -4.900 7.455 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.892 -5.255 6.957 1.00 0.00 H new ATOM 249 N CYS A 15 7.174 -0.512 3.449 1.00 0.00 N ATOM 250 CA CYS A 15 8.436 -0.316 4.123 1.00 0.00 C ATOM 251 C CYS A 15 8.650 1.178 4.289 1.00 0.00 C ATOM 252 O CYS A 15 9.104 1.657 5.329 1.00 0.00 O ATOM 253 CB CYS A 15 9.561 -0.891 3.268 1.00 0.00 C ATOM 254 SG CYS A 15 10.675 -2.013 4.145 1.00 0.00 S ATOM 0 H CYS A 15 7.265 -0.600 2.437 1.00 0.00 H new ATOM 0 HA CYS A 15 8.431 -0.814 5.093 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.122 -1.422 2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.145 -0.067 2.858 1.00 0.00 H new ATOM 0 HG CYS A 15 11.589 -2.444 3.327 1.00 0.00 H new ATOM 260 N SER A 16 8.309 1.899 3.226 1.00 0.00 N ATOM 261 CA SER A 16 8.446 3.346 3.195 1.00 0.00 C ATOM 262 C SER A 16 7.203 4.041 3.744 1.00 0.00 C ATOM 263 O SER A 16 6.806 5.083 3.180 1.00 0.00 O ATOM 264 CB SER A 16 8.756 3.841 1.778 1.00 0.00 C ATOM 265 OG SER A 16 9.835 4.760 1.784 1.00 0.00 O ATOM 266 OXT SER A 16 6.643 3.545 4.745 1.00 0.00 O ATOM 0 H SER A 16 7.932 1.497 2.368 1.00 0.00 H new ATOM 0 HA SER A 16 9.285 3.604 3.841 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.000 2.993 1.138 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.872 4.316 1.354 1.00 0.00 H new ATOM 0 HG SER A 16 10.014 5.060 0.868 1.00 0.00 H new