USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 8 HIS : no HE2:sc= -3.63 K(o=-3.6,f=-2.7!) USER MOD Single : A 16 TYR OH : rot 180:sc= -2.44! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.00436 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.743 -2.157 -3.091 1.00 0.00 N ATOM 50 CA ARG A 6 2.341 -1.815 -3.305 1.00 0.00 C ATOM 51 C ARG A 6 1.901 -0.673 -2.394 1.00 0.00 C ATOM 52 O ARG A 6 1.870 -0.813 -1.172 1.00 0.00 O ATOM 53 CB ARG A 6 1.456 -3.041 -3.070 1.00 0.00 C ATOM 54 CG ARG A 6 1.858 -3.859 -1.854 1.00 0.00 C ATOM 55 CD ARG A 6 2.613 -5.118 -2.249 1.00 0.00 C ATOM 56 NE ARG A 6 2.456 -6.181 -1.259 1.00 0.00 N ATOM 57 CZ ARG A 6 3.303 -7.198 -1.121 1.00 0.00 C ATOM 58 NH1 ARG A 6 4.367 -7.299 -1.909 1.00 0.00 N ATOM 59 NH2 ARG A 6 3.086 -8.118 -0.191 1.00 0.00 N ATOM 0 HA ARG A 6 2.233 -1.485 -4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.422 -2.715 -2.952 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.491 -3.678 -3.954 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.481 -3.252 -1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.967 -4.131 -1.288 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.254 -5.468 -3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.671 -4.885 -2.367 1.00 0.00 H new ATOM 0 HE ARG A 6 1.649 -6.141 -0.636 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.539 -6.594 -2.626 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.012 -8.081 -1.797 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.271 -8.046 0.418 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.734 -8.898 -0.084 1.00 0.00 H new ATOM 73 N ILE A 7 1.552 0.457 -3.004 1.00 0.00 N ATOM 74 CA ILE A 7 1.102 1.625 -2.256 1.00 0.00 C ATOM 75 C ILE A 7 -0.255 2.104 -2.765 1.00 0.00 C ATOM 76 O ILE A 7 -0.365 2.605 -3.884 1.00 0.00 O ATOM 77 CB ILE A 7 2.102 2.792 -2.368 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.532 2.305 -2.129 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.739 3.894 -1.384 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.583 3.327 -2.506 1.00 0.00 C ATOM 0 H ILE A 7 1.573 0.587 -4.015 1.00 0.00 H new ATOM 0 HA ILE A 7 1.024 1.318 -1.213 1.00 0.00 H new ATOM 0 HB ILE A 7 2.047 3.197 -3.378 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.649 2.045 -1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.699 1.394 -2.703 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.454 4.712 -1.474 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.737 4.262 -1.603 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.766 3.499 -0.369 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.574 2.918 -2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.492 3.569 -3.565 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.441 4.231 -1.913 1.00 0.00 H new ATOM 92 N HIS A 8 -1.285 1.954 -1.940 1.00 0.00 N ATOM 93 CA HIS A 8 -2.632 2.382 -2.315 1.00 0.00 C ATOM 94 C HIS A 8 -3.437 2.793 -1.088 1.00 0.00 C ATOM 95 O HIS A 8 -3.531 2.046 -0.115 1.00 0.00 O ATOM 96 CB HIS A 8 -3.372 1.276 -3.082 1.00 0.00 C ATOM 97 CG HIS A 8 -2.686 -0.055 -3.061 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.267 -0.705 -4.203 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.350 -0.862 -2.027 1.00 0.00 C ATOM 100 CE1 HIS A 8 -1.704 -1.854 -3.873 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.741 -1.972 -2.559 1.00 0.00 N ATOM 0 H HIS A 8 -1.216 1.541 -1.010 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.529 3.247 -2.970 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.371 1.163 -2.660 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.497 1.590 -4.118 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -2.375 -0.353 -5.154 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.528 -0.669 -0.979 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.285 -2.574 -4.561 1.00 0.00 H new ATOM 110 N ILE A 9 -4.019 3.987 -1.142 1.00 0.00 N ATOM 111 CA ILE A 9 -4.818 4.497 -0.034 1.00 0.00 C ATOM 112 C ILE A 9 -6.305 4.486 -0.377 1.00 0.00 C ATOM 113 O ILE A 9 -6.728 5.082 -1.368 1.00 0.00 O ATOM 114 CB ILE A 9 -4.403 5.931 0.348 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.879 6.043 0.419 1.00 0.00 C ATOM 116 CG2 ILE A 9 -5.031 6.326 1.676 1.00 0.00 C ATOM 117 CD1 ILE A 9 -2.261 5.187 1.503 1.00 0.00 C ATOM 0 H ILE A 9 -3.952 4.618 -1.940 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.637 3.837 0.814 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.763 6.615 -0.421 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.456 5.757 -0.544 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.607 7.084 0.590 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.729 7.341 1.933 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.117 6.280 1.593 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.697 5.640 2.455 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.179 5.316 1.496 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.656 5.488 2.473 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.503 4.140 1.322 1.00 0.00 H new ATOM 129 N GLY A 10 -7.092 3.805 0.449 1.00 0.00 N ATOM 130 CA GLY A 10 -8.523 3.729 0.219 1.00 0.00 C ATOM 131 C GLY A 10 -9.307 4.639 1.145 1.00 0.00 C ATOM 132 O GLY A 10 -8.780 5.644 1.622 1.00 0.00 O ATOM 0 H GLY A 10 -6.764 3.304 1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.737 3.997 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.856 2.700 0.357 1.00 0.00 H new ATOM 136 N PRO A 11 -10.578 4.308 1.425 1.00 0.00 N ATOM 137 CA PRO A 11 -11.422 5.109 2.309 1.00 0.00 C ATOM 138 C PRO A 11 -11.080 4.879 3.775 1.00 0.00 C ATOM 139 O PRO A 11 -11.851 4.272 4.520 1.00 0.00 O ATOM 140 CB PRO A 11 -12.831 4.615 1.992 1.00 0.00 C ATOM 141 CG PRO A 11 -12.659 3.210 1.522 1.00 0.00 C ATOM 142 CD PRO A 11 -11.285 3.121 0.906 1.00 0.00 C ATOM 0 HA PRO A 11 -11.295 6.180 2.152 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.471 4.659 2.873 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.301 5.231 1.226 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.756 2.510 2.352 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.427 2.949 0.793 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.779 2.199 1.193 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.335 3.132 -0.183 1.00 0.00 H new ATOM 150 N GLY A 12 -9.907 5.352 4.175 1.00 0.00 N ATOM 151 CA GLY A 12 -9.463 5.171 5.542 1.00 0.00 C ATOM 152 C GLY A 12 -8.750 3.846 5.720 1.00 0.00 C ATOM 153 O GLY A 12 -8.684 3.306 6.823 1.00 0.00 O ATOM 0 H GLY A 12 -9.255 5.858 3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.795 5.986 5.820 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.320 5.218 6.214 1.00 0.00 H new ATOM 157 N ARG A 13 -8.222 3.321 4.617 1.00 0.00 N ATOM 158 CA ARG A 13 -7.515 2.047 4.632 1.00 0.00 C ATOM 159 C ARG A 13 -6.224 2.133 3.826 1.00 0.00 C ATOM 160 O ARG A 13 -6.164 1.684 2.682 1.00 0.00 O ATOM 161 CB ARG A 13 -8.403 0.932 4.070 1.00 0.00 C ATOM 162 CG ARG A 13 -9.447 1.415 3.072 1.00 0.00 C ATOM 163 CD ARG A 13 -10.816 1.541 3.715 1.00 0.00 C ATOM 164 NE ARG A 13 -11.710 0.457 3.316 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.779 0.079 4.014 1.00 0.00 C ATOM 166 NH1 ARG A 13 -13.097 0.699 5.145 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.535 -0.920 3.580 1.00 0.00 N ATOM 0 H ARG A 13 -8.272 3.762 3.699 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.266 1.815 5.667 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.771 0.187 3.587 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.909 0.433 4.897 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.144 2.380 2.666 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.500 0.720 2.234 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.708 1.541 4.800 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.260 2.497 3.438 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.503 -0.041 2.450 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.521 1.470 5.484 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.917 0.404 5.675 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.298 -1.399 2.711 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.354 -1.209 4.115 1.00 0.00 H new ATOM 181 N ALA A 14 -5.191 2.710 4.429 1.00 0.00 N ATOM 182 CA ALA A 14 -3.903 2.848 3.762 1.00 0.00 C ATOM 183 C ALA A 14 -3.220 1.494 3.615 1.00 0.00 C ATOM 184 O ALA A 14 -2.569 1.012 4.542 1.00 0.00 O ATOM 185 CB ALA A 14 -3.012 3.812 4.531 1.00 0.00 C ATOM 0 H ALA A 14 -5.220 3.089 5.376 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.076 3.251 2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.053 3.906 4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.493 4.789 4.583 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.851 3.433 5.540 1.00 0.00 H new ATOM 191 N PHE A 15 -3.375 0.880 2.446 1.00 0.00 N ATOM 192 CA PHE A 15 -2.773 -0.422 2.184 1.00 0.00 C ATOM 193 C PHE A 15 -1.346 -0.271 1.663 1.00 0.00 C ATOM 194 O PHE A 15 -0.989 -0.820 0.620 1.00 0.00 O ATOM 195 CB PHE A 15 -3.620 -1.210 1.181 1.00 0.00 C ATOM 196 CG PHE A 15 -4.635 -2.109 1.828 1.00 0.00 C ATOM 197 CD1 PHE A 15 -5.766 -1.580 2.426 1.00 0.00 C ATOM 198 CD2 PHE A 15 -4.456 -3.483 1.835 1.00 0.00 C ATOM 199 CE1 PHE A 15 -6.702 -2.405 3.021 1.00 0.00 C ATOM 200 CE2 PHE A 15 -5.388 -4.313 2.430 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.512 -3.774 3.023 1.00 0.00 C ATOM 0 H PHE A 15 -3.911 1.262 1.667 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.737 -0.972 3.125 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.134 -0.510 0.523 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.961 -1.811 0.555 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.919 -0.511 2.428 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.579 -3.910 1.371 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.581 -1.980 3.484 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.237 -5.382 2.431 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.242 -4.421 3.488 1.00 0.00 H new ATOM 211 N TYR A 16 -0.532 0.474 2.402 1.00 0.00 N ATOM 212 CA TYR A 16 0.858 0.698 2.026 1.00 0.00 C ATOM 213 C TYR A 16 1.748 -0.383 2.630 1.00 0.00 C ATOM 214 O TYR A 16 1.739 -0.600 3.843 1.00 0.00 O ATOM 215 CB TYR A 16 1.305 2.090 2.493 1.00 0.00 C ATOM 216 CG TYR A 16 2.806 2.279 2.558 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.516 2.742 1.458 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.511 1.999 3.723 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.885 2.920 1.516 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.879 2.177 3.789 1.00 0.00 C ATOM 221 CZ TYR A 16 5.562 2.637 2.683 1.00 0.00 C ATOM 222 OH TYR A 16 6.924 2.814 2.744 1.00 0.00 O ATOM 0 H TYR A 16 -0.812 0.934 3.268 1.00 0.00 H new ATOM 0 HA TYR A 16 0.947 0.648 0.941 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.886 2.837 1.819 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.885 2.280 3.480 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.990 2.967 0.542 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.980 1.636 4.591 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.422 3.279 0.651 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.411 1.957 4.703 1.00 0.00 H new ATOM 0 HH TYR A 16 7.246 2.570 3.637 1.00 0.00 H new ATOM 232 N THR A 17 2.514 -1.064 1.784 1.00 0.00 N ATOM 233 CA THR A 17 3.400 -2.122 2.249 1.00 0.00 C ATOM 234 C THR A 17 4.638 -2.231 1.368 1.00 0.00 C ATOM 235 O THR A 17 4.542 -2.374 0.144 1.00 0.00 O ATOM 236 CB THR A 17 2.662 -3.463 2.296 1.00 0.00 C ATOM 237 OG1 THR A 17 3.582 -4.541 2.335 1.00 0.00 O ATOM 238 CG2 THR A 17 1.740 -3.691 1.118 1.00 0.00 C ATOM 0 H THR A 17 2.538 -0.902 0.777 1.00 0.00 H new ATOM 0 HA THR A 17 3.723 -1.865 3.258 1.00 0.00 H new ATOM 0 HB THR A 17 2.057 -3.422 3.202 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.091 -5.389 2.366 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.252 -4.660 1.220 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.985 -2.906 1.090 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.318 -3.671 0.194 1.00 0.00 H new ATOM 246 N THR A 18 5.801 -2.158 2.007 1.00 0.00 N ATOM 247 CA THR A 18 7.076 -2.243 1.309 1.00 0.00 C ATOM 248 C THR A 18 7.841 -3.496 1.727 1.00 0.00 C ATOM 249 O THR A 18 7.963 -3.793 2.915 1.00 0.00 O ATOM 250 CB THR A 18 7.917 -0.994 1.591 1.00 0.00 C ATOM 251 OG1 THR A 18 8.683 -1.160 2.772 1.00 0.00 O ATOM 252 CG2 THR A 18 7.093 0.268 1.757 1.00 0.00 C ATOM 0 H THR A 18 5.885 -2.039 3.017 1.00 0.00 H new ATOM 0 HA THR A 18 6.877 -2.303 0.239 1.00 0.00 H new ATOM 0 HB THR A 18 8.555 -0.878 0.715 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.214 -0.352 2.934 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.755 1.111 1.954 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.528 0.456 0.844 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.403 0.145 2.592 1.00 0.00 H new