USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 hydrogens (2 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 1 SER N :NH3+ -113:sc= 0.703 (180deg=0.0284) USER MOD Single : A 1 SER OG : rot 180:sc= 0.215 USER MOD Single : A 8 HIS : no HD1:sc= -0.471 X(o=-0.47,f=-0.012) USER MOD Single : A 9 GLN : amide:sc= -1.44 K(o=-1.4,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.554 -0.658 3.906 1.00 0.00 N ATOM 2 CA SER A 1 1.701 0.258 3.724 1.00 0.00 C ATOM 3 C SER A 1 2.415 -0.085 2.415 1.00 0.00 C ATOM 4 O SER A 1 3.586 -0.465 2.407 1.00 0.00 O ATOM 5 CB SER A 1 2.631 0.083 4.919 1.00 0.00 C ATOM 6 OG SER A 1 1.959 -0.677 5.924 1.00 0.00 O ATOM 0 H1 SER A 1 -0.334 -0.121 3.837 1.00 0.00 H new ATOM 0 H2 SER A 1 0.574 -1.390 3.168 1.00 0.00 H new ATOM 0 H3 SER A 1 0.614 -1.108 4.842 1.00 0.00 H new ATOM 0 HA SER A 1 1.374 1.296 3.668 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.546 -0.424 4.613 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.923 1.056 5.315 1.00 0.00 H new ATOM 0 HG SER A 1 2.552 -0.795 6.696 1.00 0.00 H new ATOM 14 N ARG A 2 1.691 0.046 1.311 1.00 0.00 N ATOM 15 CA ARG A 2 2.241 -0.262 -0.004 1.00 0.00 C ATOM 16 C ARG A 2 3.478 0.580 -0.310 1.00 0.00 C ATOM 17 O ARG A 2 4.516 0.043 -0.690 1.00 0.00 O ATOM 18 CB ARG A 2 1.177 -0.011 -1.081 1.00 0.00 C ATOM 19 CG ARG A 2 1.580 -0.706 -2.380 1.00 0.00 C ATOM 20 CD ARG A 2 0.802 -0.094 -3.535 1.00 0.00 C ATOM 21 NE ARG A 2 1.082 1.321 -3.570 1.00 0.00 N ATOM 22 CZ ARG A 2 2.231 1.772 -4.038 1.00 0.00 C ATOM 23 NH1 ARG A 2 2.536 3.000 -3.841 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 3.033 0.988 -4.688 1.00 0.00 N ATOM 0 H ARG A 2 0.722 0.363 1.299 1.00 0.00 H new ATOM 0 HA ARG A 2 2.536 -1.311 -0.004 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.210 -0.384 -0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.064 1.060 -1.251 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.651 -0.596 -2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.376 -1.775 -2.314 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.090 -0.561 -4.477 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.267 -0.267 -3.407 1.00 0.00 H new ATOM 0 HE ARG A 2 0.383 1.981 -3.229 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.896 3.609 -3.331 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.419 3.369 -4.194 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.779 0.012 -4.842 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.918 1.347 -5.045 1.00 0.00 H new ATOM 38 N PHE A 3 3.373 1.892 -0.161 1.00 0.00 N ATOM 39 CA PHE A 3 4.512 2.757 -0.452 1.00 0.00 C ATOM 40 C PHE A 3 5.687 2.441 0.461 1.00 0.00 C ATOM 41 O PHE A 3 6.843 2.508 0.048 1.00 0.00 O ATOM 42 CB PHE A 3 4.123 4.221 -0.306 1.00 0.00 C ATOM 43 CG PHE A 3 4.411 4.879 -1.620 1.00 0.00 C ATOM 44 CD1 PHE A 3 3.368 5.322 -2.432 1.00 0.00 C ATOM 45 CD2 PHE A 3 5.741 5.004 -2.045 1.00 0.00 C ATOM 46 CE1 PHE A 3 3.654 5.884 -3.677 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.026 5.572 -3.280 1.00 0.00 C ATOM 48 CZ PHE A 3 4.983 6.012 -4.095 1.00 0.00 C ATOM 0 H PHE A 3 2.531 2.375 0.153 1.00 0.00 H new ATOM 0 HA PHE A 3 4.815 2.571 -1.482 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.068 4.317 -0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.691 4.694 0.496 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.345 5.231 -2.100 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.545 4.658 -1.412 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.851 6.219 -4.317 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.050 5.673 -3.608 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.203 6.455 -5.055 1.00 0.00 H new ATOM 58 N GLU A 4 5.381 2.097 1.703 1.00 0.00 N ATOM 59 CA GLU A 4 6.411 1.779 2.669 1.00 0.00 C ATOM 60 C GLU A 4 7.272 0.632 2.164 1.00 0.00 C ATOM 61 O GLU A 4 8.496 0.666 2.297 1.00 0.00 O ATOM 62 CB GLU A 4 5.761 1.409 3.999 1.00 0.00 C ATOM 63 CG GLU A 4 5.251 2.681 4.689 1.00 0.00 C ATOM 64 CD GLU A 4 3.826 3.008 4.255 1.00 0.00 C ATOM 65 OE1 GLU A 4 3.168 3.740 4.969 1.00 0.00 O ATOM 66 OE2 GLU A 4 3.407 2.534 3.215 1.00 0.00 O1- ATOM 0 H GLU A 4 4.428 2.032 2.061 1.00 0.00 H new ATOM 0 HA GLU A 4 7.051 2.650 2.812 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.936 0.717 3.833 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.481 0.899 4.639 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.284 2.550 5.771 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.908 3.517 4.449 1.00 0.00 H new ATOM 73 N LEU A 5 6.638 -0.369 1.555 1.00 0.00 N ATOM 74 CA LEU A 5 7.372 -1.493 1.014 1.00 0.00 C ATOM 75 C LEU A 5 8.384 -0.984 -0.001 1.00 0.00 C ATOM 76 O LEU A 5 9.527 -1.435 -0.037 1.00 0.00 O ATOM 77 CB LEU A 5 6.399 -2.460 0.339 1.00 0.00 C ATOM 78 CG LEU A 5 5.677 -3.294 1.401 1.00 0.00 C ATOM 79 CD1 LEU A 5 4.181 -3.303 1.096 1.00 0.00 C ATOM 80 CD2 LEU A 5 6.210 -4.732 1.387 1.00 0.00 C ATOM 0 H LEU A 5 5.627 -0.418 1.429 1.00 0.00 H new ATOM 0 HA LEU A 5 7.894 -2.015 1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.674 -1.905 -0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.938 -3.114 -0.346 1.00 0.00 H new ATOM 0 HG LEU A 5 5.852 -2.859 2.385 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.660 -3.895 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.801 -2.282 1.111 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.013 -3.739 0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.692 -5.319 2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.039 -5.174 0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.279 -4.726 1.601 1.00 0.00 H new ATOM 92 N ILE A 6 7.956 -0.027 -0.813 1.00 0.00 N ATOM 93 CA ILE A 6 8.829 0.559 -1.816 1.00 0.00 C ATOM 94 C ILE A 6 9.975 1.292 -1.137 1.00 0.00 C ATOM 95 O ILE A 6 11.120 1.226 -1.576 1.00 0.00 O ATOM 96 CB ILE A 6 8.034 1.541 -2.687 1.00 0.00 C ATOM 97 CG1 ILE A 6 6.693 0.918 -3.087 1.00 0.00 C ATOM 98 CG2 ILE A 6 8.825 1.864 -3.956 1.00 0.00 C ATOM 99 CD1 ILE A 6 6.914 -0.528 -3.527 1.00 0.00 C ATOM 0 H ILE A 6 7.012 0.358 -0.796 1.00 0.00 H new ATOM 0 HA ILE A 6 9.232 -0.235 -2.445 1.00 0.00 H new ATOM 0 HB ILE A 6 7.860 2.453 -2.116 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.999 0.952 -2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.241 1.491 -3.897 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.257 2.561 -4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.780 2.314 -3.685 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.003 0.947 -4.517 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.960 -0.972 -3.812 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.593 -0.549 -4.380 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.347 -1.097 -2.704 1.00 0.00 H new ATOM 111 N VAL A 7 9.654 1.993 -0.066 1.00 0.00 N ATOM 112 CA VAL A 7 10.665 2.742 0.671 1.00 0.00 C ATOM 113 C VAL A 7 11.534 1.799 1.505 1.00 0.00 C ATOM 114 O VAL A 7 12.735 2.021 1.656 1.00 0.00 O ATOM 115 CB VAL A 7 9.992 3.768 1.593 1.00 0.00 C ATOM 116 CG1 VAL A 7 11.011 4.825 2.028 1.00 0.00 C ATOM 117 CG2 VAL A 7 8.838 4.455 0.851 1.00 0.00 C ATOM 0 H VAL A 7 8.710 2.062 0.314 1.00 0.00 H new ATOM 0 HA VAL A 7 11.298 3.261 -0.049 1.00 0.00 H new ATOM 0 HB VAL A 7 9.606 3.252 2.472 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.527 5.550 2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.829 4.343 2.563 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.404 5.335 1.149 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.364 5.182 1.510 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.225 4.963 -0.032 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.105 3.708 0.547 1.00 0.00 H new ATOM 127 N HIS A 8 10.906 0.767 2.059 1.00 0.00 N ATOM 128 CA HIS A 8 11.593 -0.206 2.914 1.00 0.00 C ATOM 129 C HIS A 8 12.877 -0.744 2.280 1.00 0.00 C ATOM 130 O HIS A 8 13.798 -1.150 2.994 1.00 0.00 O ATOM 131 CB HIS A 8 10.647 -1.375 3.204 1.00 0.00 C ATOM 132 CG HIS A 8 11.121 -2.138 4.408 1.00 0.00 C ATOM 133 ND1 HIS A 8 10.437 -2.109 5.610 1.00 0.00 N ATOM 134 CD2 HIS A 8 12.197 -2.969 4.608 1.00 0.00 C ATOM 135 CE1 HIS A 8 11.099 -2.898 6.476 1.00 0.00 C ATOM 136 NE2 HIS A 8 12.179 -3.448 5.915 1.00 0.00 N ATOM 0 H HIS A 8 9.912 0.578 1.932 1.00 0.00 H new ATOM 0 HA HIS A 8 11.874 0.308 3.834 1.00 0.00 H new ATOM 0 HB2 HIS A 8 9.637 -1.002 3.375 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.600 -2.037 2.340 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.942 -3.213 3.865 1.00 0.00 H new ATOM 0 HE1 HIS A 8 10.795 -3.066 7.499 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.848 -4.083 6.351 1.00 0.00 H new ATOM 144 N GLN A 9 12.941 -0.760 0.953 1.00 0.00 N ATOM 145 CA GLN A 9 14.128 -1.272 0.267 1.00 0.00 C ATOM 146 C GLN A 9 15.399 -0.584 0.774 1.00 0.00 C ATOM 147 O GLN A 9 16.443 -1.230 0.910 1.00 0.00 O ATOM 148 CB GLN A 9 14.001 -1.064 -1.249 1.00 0.00 C ATOM 149 CG GLN A 9 13.697 0.407 -1.559 1.00 0.00 C ATOM 150 CD GLN A 9 14.984 1.144 -1.909 1.00 0.00 C ATOM 151 OE1 GLN A 9 15.308 2.158 -1.291 1.00 0.00 O ATOM 152 NE2 GLN A 9 15.749 0.685 -2.856 1.00 0.00 N ATOM 0 H GLN A 9 12.199 -0.430 0.336 1.00 0.00 H new ATOM 0 HA GLN A 9 14.201 -2.338 0.481 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.925 -1.364 -1.743 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.208 -1.698 -1.645 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.993 0.474 -2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 9 13.222 0.878 -0.698 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.479 -0.155 -3.367 1.00 0.00 H new ATOM 0 HE22 GLN A 9 16.619 1.166 -3.087 1.00 0.00 H new ATOM 161 N ARG A 10 15.309 0.714 1.046 1.00 0.00 N ATOM 162 CA ARG A 10 16.461 1.476 1.532 1.00 0.00 C ATOM 163 C ARG A 10 17.713 1.138 0.721 1.00 0.00 C ATOM 164 O ARG A 10 17.874 1.610 -0.404 1.00 0.00 O ATOM 165 CB ARG A 10 16.701 1.169 3.016 1.00 0.00 C ATOM 166 CG ARG A 10 15.958 2.190 3.884 1.00 0.00 C ATOM 167 CD ARG A 10 14.553 1.675 4.206 1.00 0.00 C ATOM 168 NE ARG A 10 14.612 0.320 4.758 1.00 0.00 N ATOM 169 CZ ARG A 10 14.914 0.112 6.036 1.00 0.00 C ATOM 170 NH1 ARG A 10 14.942 -1.106 6.509 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 15.192 1.129 6.811 1.00 0.00 N ATOM 0 H ARG A 10 14.455 1.261 0.940 1.00 0.00 H new ATOM 0 HA ARG A 10 16.249 2.539 1.413 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.357 0.161 3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.768 1.200 3.235 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.511 2.366 4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 10 15.894 3.145 3.363 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.070 2.343 4.919 1.00 0.00 H new ATOM 0 HD3 ARG A 10 13.943 1.679 3.303 1.00 0.00 H new ATOM 0 HE ARG A 10 14.418 -0.477 4.152 1.00 0.00 H new ATOM 0 HH11 ARG A 10 14.732 -1.895 5.898 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.174 -1.267 7.489 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.176 2.077 6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.424 0.974 7.792 1.00 0.00 H new HETATM 185 N NH2 A 11 18.613 0.336 1.221 1.00 0.00 N TER 188 NH2 A 11