USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 124 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 Set 1.1: A 14 GLN : amide:sc= -1.32 X(o=-1.3,f=-1.7) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -179:sc= -0.0146 (180deg=-0.00868) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00322) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.458 2.079 5.106 1.00 0.00 N ATOM 57 CA SER A 5 -4.537 0.630 5.180 1.00 0.00 C ATOM 58 C SER A 5 -3.948 0.059 3.894 1.00 0.00 C ATOM 59 O SER A 5 -2.915 -0.606 3.931 1.00 0.00 O ATOM 60 CB SER A 5 -5.990 0.190 5.400 1.00 0.00 C ATOM 61 OG SER A 5 -6.070 -1.219 5.432 1.00 0.00 O ATOM 0 HA SER A 5 -3.965 0.251 6.027 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.366 0.605 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.621 0.580 4.602 1.00 0.00 H new ATOM 0 HG SER A 5 -7.001 -1.491 5.575 1.00 0.00 H new ATOM 67 N THR A 6 -4.580 0.365 2.754 1.00 0.00 N ATOM 68 CA THR A 6 -4.036 0.076 1.434 1.00 0.00 C ATOM 69 C THR A 6 -2.701 0.802 1.246 1.00 0.00 C ATOM 70 O THR A 6 -1.758 0.228 0.707 1.00 0.00 O ATOM 71 CB THR A 6 -5.029 0.508 0.346 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.310 1.886 0.473 1.00 0.00 O ATOM 73 CG2 THR A 6 -6.333 -0.294 0.401 1.00 0.00 C ATOM 0 H THR A 6 -5.491 0.824 2.729 1.00 0.00 H new ATOM 0 HA THR A 6 -3.869 -0.998 1.350 1.00 0.00 H new ATOM 0 HB THR A 6 -4.563 0.310 -0.619 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.943 2.156 -0.225 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.004 0.047 -0.388 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.115 -1.353 0.259 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.809 -0.148 1.371 1.00 0.00 H new ATOM 81 N CYS A 7 -2.634 2.062 1.694 1.00 0.00 N ATOM 82 CA CYS A 7 -1.462 2.914 1.577 1.00 0.00 C ATOM 83 C CYS A 7 -0.320 2.402 2.454 1.00 0.00 C ATOM 84 O CYS A 7 0.830 2.397 2.021 1.00 0.00 O ATOM 85 CB CYS A 7 -1.847 4.347 1.955 1.00 0.00 C ATOM 86 SG CYS A 7 -0.750 5.626 1.291 1.00 0.00 S ATOM 0 H CYS A 7 -3.418 2.521 2.158 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.107 2.897 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.861 4.540 1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.863 4.430 3.042 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.169 6.797 1.670 1.00 0.00 H new ATOM 91 N VAL A 8 -0.643 1.973 3.682 1.00 0.00 N ATOM 92 CA VAL A 8 0.318 1.456 4.647 1.00 0.00 C ATOM 93 C VAL A 8 0.933 0.158 4.121 1.00 0.00 C ATOM 94 O VAL A 8 2.150 0.072 3.979 1.00 0.00 O ATOM 95 CB VAL A 8 -0.365 1.268 6.014 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.580 0.609 7.028 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.817 2.623 6.576 1.00 0.00 C ATOM 0 H VAL A 8 -1.601 1.979 4.032 1.00 0.00 H new ATOM 0 HA VAL A 8 1.131 2.169 4.784 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.227 0.619 5.857 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.066 0.491 7.982 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.886 -0.369 6.658 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.461 1.236 7.166 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.298 2.474 7.543 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.049 3.273 6.698 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.524 3.085 5.887 1.00 0.00 H new ATOM 107 N LEU A 9 0.091 -0.840 3.820 1.00 0.00 N ATOM 108 CA LEU A 9 0.517 -2.123 3.275 1.00 0.00 C ATOM 109 C LEU A 9 1.285 -1.938 1.964 1.00 0.00 C ATOM 110 O LEU A 9 2.290 -2.610 1.745 1.00 0.00 O ATOM 111 CB LEU A 9 -0.703 -3.031 3.063 1.00 0.00 C ATOM 112 CG LEU A 9 -1.397 -3.446 4.373 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.749 -4.091 4.045 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.551 -4.438 5.181 1.00 0.00 C ATOM 0 H LEU A 9 -0.918 -0.771 3.952 1.00 0.00 H new ATOM 0 HA LEU A 9 1.191 -2.595 3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.423 -2.516 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.390 -3.927 2.528 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.533 -2.549 4.978 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.245 -4.387 4.970 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.374 -3.375 3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.591 -4.970 3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.078 -4.704 6.097 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.378 -5.336 4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.405 -3.980 5.433 1.00 0.00 H new ATOM 126 N GLY A 10 0.824 -1.015 1.110 1.00 0.00 N ATOM 127 CA GLY A 10 1.468 -0.672 -0.148 1.00 0.00 C ATOM 128 C GLY A 10 2.892 -0.161 0.068 1.00 0.00 C ATOM 129 O GLY A 10 3.815 -0.628 -0.594 1.00 0.00 O ATOM 0 H GLY A 10 -0.026 -0.479 1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.490 -1.548 -0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.882 0.090 -0.661 1.00 0.00 H new ATOM 133 N LYS A 11 3.065 0.791 0.995 1.00 0.00 N ATOM 134 CA LYS A 11 4.350 1.401 1.310 1.00 0.00 C ATOM 135 C LYS A 11 5.331 0.368 1.870 1.00 0.00 C ATOM 136 O LYS A 11 6.486 0.335 1.452 1.00 0.00 O ATOM 137 CB LYS A 11 4.134 2.565 2.289 1.00 0.00 C ATOM 138 CG LYS A 11 5.431 3.275 2.711 1.00 0.00 C ATOM 139 CD LYS A 11 6.272 3.828 1.548 1.00 0.00 C ATOM 140 CE LYS A 11 5.513 4.796 0.632 1.00 0.00 C ATOM 141 NZ LYS A 11 4.983 5.954 1.370 1.00 0.00 N ATOM 0 H LYS A 11 2.296 1.161 1.554 1.00 0.00 H new ATOM 0 HA LYS A 11 4.794 1.792 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.466 3.294 1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.631 2.189 3.180 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.177 4.097 3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.042 2.576 3.282 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.145 4.339 1.955 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.641 2.994 0.951 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.178 5.144 -0.158 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.691 4.268 0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.507 6.599 0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.302 5.628 2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.765 6.454 1.839 1.00 0.00 H new ATOM 155 N LEU A 12 4.873 -0.473 2.808 1.00 0.00 N ATOM 156 CA LEU A 12 5.684 -1.525 3.407 1.00 0.00 C ATOM 157 C LEU A 12 6.159 -2.507 2.337 1.00 0.00 C ATOM 158 O LEU A 12 7.356 -2.758 2.228 1.00 0.00 O ATOM 159 CB LEU A 12 4.885 -2.254 4.497 1.00 0.00 C ATOM 160 CG LEU A 12 4.592 -1.375 5.724 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.523 -2.051 6.590 1.00 0.00 C ATOM 162 CD2 LEU A 12 5.847 -1.137 6.573 1.00 0.00 C ATOM 0 H LEU A 12 3.920 -0.436 3.171 1.00 0.00 H new ATOM 0 HA LEU A 12 6.562 -1.072 3.867 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.943 -2.603 4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.439 -3.137 4.815 1.00 0.00 H new ATOM 0 HG LEU A 12 4.241 -0.408 5.363 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.314 -1.430 7.461 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.611 -2.179 6.008 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.884 -3.026 6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.594 -0.511 7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.235 -2.093 6.924 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.605 -0.637 5.970 1.00 0.00 H new ATOM 174 N SER A 13 5.225 -3.042 1.541 1.00 0.00 N ATOM 175 CA SER A 13 5.512 -3.980 0.462 1.00 0.00 C ATOM 176 C SER A 13 6.521 -3.396 -0.532 1.00 0.00 C ATOM 177 O SER A 13 7.480 -4.070 -0.901 1.00 0.00 O ATOM 178 CB SER A 13 4.204 -4.366 -0.238 1.00 0.00 C ATOM 179 OG SER A 13 4.451 -5.321 -1.248 1.00 0.00 O ATOM 0 H SER A 13 4.232 -2.828 1.635 1.00 0.00 H new ATOM 0 HA SER A 13 5.966 -4.876 0.886 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.500 -4.770 0.489 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.741 -3.480 -0.672 1.00 0.00 H new ATOM 0 HG SER A 13 3.607 -5.560 -1.686 1.00 0.00 H new ATOM 185 N GLN A 14 6.303 -2.141 -0.947 1.00 0.00 N ATOM 186 CA GLN A 14 7.171 -1.407 -1.857 1.00 0.00 C ATOM 187 C GLN A 14 8.590 -1.309 -1.297 1.00 0.00 C ATOM 188 O GLN A 14 9.545 -1.609 -2.007 1.00 0.00 O ATOM 189 CB GLN A 14 6.551 -0.027 -2.134 1.00 0.00 C ATOM 190 CG GLN A 14 7.419 0.887 -3.013 1.00 0.00 C ATOM 191 CD GLN A 14 8.551 1.569 -2.240 1.00 0.00 C ATOM 192 OE1 GLN A 14 8.334 2.106 -1.155 1.00 0.00 O ATOM 193 NE2 GLN A 14 9.765 1.549 -2.796 1.00 0.00 N ATOM 0 H GLN A 14 5.493 -1.599 -0.646 1.00 0.00 H new ATOM 0 HA GLN A 14 7.254 -1.941 -2.804 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.584 -0.166 -2.617 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.364 0.472 -1.183 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.845 0.300 -3.826 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.787 1.650 -3.468 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.906 1.093 -3.698 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.552 1.989 -2.319 1.00 0.00 H new ATOM 202 N GLU A 15 8.726 -0.879 -0.036 1.00 0.00 N ATOM 203 CA GLU A 15 10.013 -0.647 0.603 1.00 0.00 C ATOM 204 C GLU A 15 10.795 -1.953 0.759 1.00 0.00 C ATOM 205 O GLU A 15 11.972 -2.010 0.407 1.00 0.00 O ATOM 206 CB GLU A 15 9.786 0.052 1.952 1.00 0.00 C ATOM 207 CG GLU A 15 11.095 0.375 2.684 1.00 0.00 C ATOM 208 CD GLU A 15 12.027 1.243 1.842 1.00 0.00 C ATOM 209 OE1 GLU A 15 11.692 2.436 1.670 1.00 0.00 O ATOM 210 OE2 GLU A 15 13.052 0.699 1.376 1.00 0.00 O ATOM 0 H GLU A 15 7.930 -0.682 0.571 1.00 0.00 H new ATOM 0 HA GLU A 15 10.620 0.003 -0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.230 0.975 1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.168 -0.584 2.586 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.870 0.888 3.619 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.603 -0.554 2.944 1.00 0.00 H new ATOM 217 N LEU A 16 10.135 -3.000 1.271 1.00 0.00 N ATOM 218 CA LEU A 16 10.707 -4.329 1.439 1.00 0.00 C ATOM 219 C LEU A 16 11.190 -4.888 0.099 1.00 0.00 C ATOM 220 O LEU A 16 12.282 -5.448 0.031 1.00 0.00 O ATOM 221 CB LEU A 16 9.672 -5.267 2.077 1.00 0.00 C ATOM 222 CG LEU A 16 9.362 -4.925 3.545 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.083 -5.652 3.977 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.508 -5.332 4.480 1.00 0.00 C ATOM 0 H LEU A 16 9.167 -2.938 1.585 1.00 0.00 H new ATOM 0 HA LEU A 16 11.570 -4.256 2.101 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.749 -5.225 1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.037 -6.292 2.020 1.00 0.00 H new ATOM 0 HG LEU A 16 9.234 -3.845 3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.861 -5.411 5.017 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.253 -5.334 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.224 -6.728 3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.249 -5.073 5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.673 -6.407 4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.418 -4.805 4.191 1.00 0.00 H new ATOM 236 N HIS A 17 10.394 -4.722 -0.965 1.00 0.00 N ATOM 237 CA HIS A 17 10.773 -5.144 -2.305 1.00 0.00 C ATOM 238 C HIS A 17 11.955 -4.327 -2.836 1.00 0.00 C ATOM 239 O HIS A 17 12.820 -4.884 -3.505 1.00 0.00 O ATOM 240 CB HIS A 17 9.577 -5.045 -3.256 1.00 0.00 C ATOM 241 CG HIS A 17 9.932 -5.472 -4.658 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.314 -6.769 -4.965 1.00 0.00 N ATOM 243 CD2 HIS A 17 10.052 -4.771 -5.833 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.626 -6.795 -6.272 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.488 -5.605 -6.859 1.00 0.00 N ATOM 0 H HIS A 17 9.471 -4.291 -0.913 1.00 0.00 H new ATOM 0 HA HIS A 17 11.090 -6.186 -2.250 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.764 -5.668 -2.882 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.210 -4.019 -3.272 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.838 -3.718 -5.945 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.953 -7.684 -6.791 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.662 -5.362 -7.834 1.00 0.00 H new ATOM 253 N LYS A 18 11.985 -3.017 -2.563 1.00 0.00 N ATOM 254 CA LYS A 18 13.002 -2.111 -3.079 1.00 0.00 C ATOM 255 C LYS A 18 14.384 -2.465 -2.530 1.00 0.00 C ATOM 256 O LYS A 18 15.329 -2.591 -3.305 1.00 0.00 O ATOM 257 CB LYS A 18 12.609 -0.660 -2.766 1.00 0.00 C ATOM 258 CG LYS A 18 13.625 0.384 -3.256 1.00 0.00 C ATOM 259 CD LYS A 18 13.936 0.321 -4.759 1.00 0.00 C ATOM 260 CE LYS A 18 12.704 0.455 -5.663 1.00 0.00 C ATOM 261 NZ LYS A 18 11.987 1.719 -5.433 1.00 0.00 N ATOM 0 H LYS A 18 11.293 -2.557 -1.971 1.00 0.00 H new ATOM 0 HA LYS A 18 13.061 -2.219 -4.162 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.641 -0.451 -3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.485 -0.553 -1.688 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.247 1.378 -3.018 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.554 0.255 -2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.642 1.114 -5.006 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.431 -0.625 -4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.012 0.398 -6.707 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.030 -0.382 -5.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.152 1.762 -6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.685 1.771 -4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.617 2.519 -5.645 1.00 0.00 H new ATOM 275 N LEU A 19 14.507 -2.632 -1.206 1.00 0.00 N ATOM 276 CA LEU A 19 15.769 -3.002 -0.573 1.00 0.00 C ATOM 277 C LEU A 19 16.183 -4.437 -0.919 1.00 0.00 C ATOM 278 O LEU A 19 17.377 -4.714 -1.022 1.00 0.00 O ATOM 279 CB LEU A 19 15.729 -2.713 0.938 1.00 0.00 C ATOM 280 CG LEU A 19 14.721 -3.545 1.752 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.335 -4.844 2.292 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.222 -2.721 2.945 1.00 0.00 C ATOM 0 H LEU A 19 13.734 -2.514 -0.551 1.00 0.00 H new ATOM 0 HA LEU A 19 16.559 -2.373 -0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.725 -2.881 1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.500 -1.657 1.081 1.00 0.00 H new ATOM 0 HG LEU A 19 13.904 -3.804 1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.583 -5.394 2.858 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.682 -5.456 1.459 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.177 -4.606 2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.508 -3.310 3.521 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.066 -2.452 3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.736 -1.815 2.583 1.00 0.00 H new