USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 58 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.369 -10.045 -0.986 1.00 0.00 N ATOM 2 CA ARG A 1 0.719 -8.718 -0.843 1.00 0.00 C ATOM 3 C ARG A 1 1.798 -7.574 -0.775 1.00 0.00 C ATOM 4 O ARG A 1 2.291 -7.183 0.274 1.00 0.00 O ATOM 5 CB ARG A 1 -0.213 -8.770 0.402 1.00 0.00 C ATOM 6 CG ARG A 1 -1.142 -7.518 0.487 1.00 0.00 C ATOM 7 CD ARG A 1 -2.156 -7.555 1.640 1.00 0.00 C ATOM 8 NE ARG A 1 -3.238 -8.564 1.390 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.292 -8.787 2.196 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.111 -9.741 1.857 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.550 -8.135 3.298 1.00 0.00 N ATOM 0 H1 ARG A 1 0.640 -10.786 -1.029 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.933 -10.063 -1.860 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.990 -10.217 -0.170 1.00 0.00 H new ATOM 0 HA ARG A 1 0.107 -8.484 -1.714 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.823 -9.672 0.361 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.392 -8.835 1.306 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.522 -6.628 0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.684 -7.419 -0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.642 -7.795 2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.600 -6.568 1.767 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.169 -9.126 0.541 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.940 -10.283 1.010 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.924 -9.946 2.438 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.927 -7.389 3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.375 -8.372 3.849 1.00 0.00 H new ATOM 26 N ALA A 2 2.097 -6.959 -1.953 1.00 0.00 N ATOM 27 CA ALA A 2 2.991 -5.788 -2.064 1.00 0.00 C ATOM 28 C ALA A 2 2.318 -4.427 -1.681 1.00 0.00 C ATOM 29 O ALA A 2 2.006 -3.596 -2.553 1.00 0.00 O ATOM 30 CB ALA A 2 3.574 -5.882 -3.506 1.00 0.00 C ATOM 0 H ALA A 2 1.720 -7.268 -2.849 1.00 0.00 H new ATOM 0 HA ALA A 2 3.794 -5.808 -1.328 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.253 -5.047 -3.679 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.116 -6.821 -3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.761 -5.844 -4.231 1.00 0.00 H new ATOM 36 N CYS A 3 2.077 -4.200 -0.346 1.00 0.00 N ATOM 37 CA CYS A 3 1.446 -2.982 0.218 1.00 0.00 C ATOM 38 C CYS A 3 -0.094 -2.794 -0.065 1.00 0.00 C ATOM 39 O CYS A 3 -0.728 -3.540 -0.815 1.00 0.00 O ATOM 40 CB CYS A 3 2.311 -1.723 -0.076 1.00 0.00 C ATOM 41 SG CYS A 3 1.942 -0.334 1.062 1.00 0.00 S ATOM 0 H CYS A 3 2.326 -4.881 0.372 1.00 0.00 H new ATOM 0 HA CYS A 3 1.439 -3.137 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.366 -1.984 0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.141 -1.401 -1.103 1.00 0.00 H new ATOM 46 N ARG A 4 -0.705 -1.773 0.534 1.00 0.00 N ATOM 47 CA ARG A 4 -2.038 -1.230 0.056 1.00 0.00 C ATOM 48 C ARG A 4 -1.887 -0.289 -1.203 1.00 0.00 C ATOM 49 O ARG A 4 -2.442 -0.594 -2.262 1.00 0.00 O ATOM 50 CB ARG A 4 -2.729 -0.524 1.260 1.00 0.00 C ATOM 51 CG ARG A 4 -3.230 -1.477 2.371 1.00 0.00 C ATOM 52 CD ARG A 4 -3.999 -0.771 3.499 1.00 0.00 C ATOM 53 NE ARG A 4 -5.258 -0.133 3.034 1.00 0.00 N ATOM 54 CZ ARG A 4 -6.127 0.556 3.769 1.00 0.00 C ATOM 55 NH1 ARG A 4 -7.157 1.026 3.143 1.00 0.00 N ATOM 56 NH2 ARG A 4 -5.989 0.798 5.044 1.00 0.00 N ATOM 0 H ARG A 4 -0.326 -1.288 1.347 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.668 -2.050 -0.289 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.027 0.185 1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.575 0.054 0.888 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.875 -2.233 1.923 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.375 -2.000 2.800 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.232 -1.495 4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.358 -0.012 3.948 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.480 -0.234 2.044 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.266 0.859 2.143 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.860 1.563 3.650 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.171 0.450 5.543 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.700 1.335 5.541 1.00 0.00 H new ATOM 70 N PHE A 5 -1.183 0.829 -1.106 1.00 0.00 N ATOM 71 CA PHE A 5 -0.901 1.765 -2.217 1.00 0.00 C ATOM 72 C PHE A 5 0.518 2.399 -2.048 1.00 0.00 C ATOM 73 O PHE A 5 1.366 2.251 -2.911 1.00 0.00 O ATOM 74 CB PHE A 5 -2.071 2.739 -2.483 1.00 0.00 C ATOM 75 CG PHE A 5 -2.529 3.704 -1.370 1.00 0.00 C ATOM 76 CD1 PHE A 5 -3.441 3.254 -0.398 1.00 0.00 C ATOM 77 CD2 PHE A 5 -2.063 5.006 -1.332 1.00 0.00 C ATOM 78 CE1 PHE A 5 -3.903 4.101 0.598 1.00 0.00 C ATOM 79 CE2 PHE A 5 -2.545 5.867 -0.333 1.00 0.00 C ATOM 80 CZ PHE A 5 -3.467 5.428 0.606 1.00 0.00 C ATOM 0 H PHE A 5 -0.771 1.133 -0.224 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.846 1.214 -3.156 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.801 3.344 -3.348 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.935 2.140 -2.771 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.787 2.231 -0.428 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.342 5.354 -2.057 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.587 3.742 1.353 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.192 6.887 -0.295 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.849 6.115 1.346 1.00 0.00 H new ATOM 90 N PHE A 6 0.741 3.119 -0.941 1.00 0.00 N ATOM 91 CA PHE A 6 2.080 3.644 -0.576 1.00 0.00 C ATOM 92 C PHE A 6 2.545 2.996 0.755 1.00 0.00 C ATOM 93 O PHE A 6 1.875 3.017 1.780 1.00 0.00 O ATOM 94 CB PHE A 6 2.041 5.188 -0.543 1.00 0.00 C ATOM 95 CG PHE A 6 3.399 5.915 -0.327 1.00 0.00 C ATOM 96 CD1 PHE A 6 4.243 6.185 -1.421 1.00 0.00 C ATOM 97 CD2 PHE A 6 3.825 6.273 0.963 1.00 0.00 C ATOM 98 CE1 PHE A 6 5.515 6.716 -1.217 1.00 0.00 C ATOM 99 CE2 PHE A 6 5.106 6.794 1.170 1.00 0.00 C ATOM 100 CZ PHE A 6 5.942 6.992 0.071 1.00 0.00 C ATOM 0 H PHE A 6 0.009 3.357 -0.272 1.00 0.00 H new ATOM 0 HA PHE A 6 2.824 3.374 -1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.613 5.538 -1.482 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.360 5.495 0.251 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.902 5.979 -2.425 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.157 6.145 1.802 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.164 6.911 -2.058 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.443 7.040 2.166 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.942 7.368 0.228 1.00 0.00 H new ATOM 110 N CYS A 7 3.786 2.502 0.755 1.00 0.00 N ATOM 111 CA CYS A 7 4.491 2.137 2.007 1.00 0.00 C ATOM 112 C CYS A 7 5.755 2.993 2.120 1.00 0.00 C ATOM 113 O CYS A 7 5.732 4.083 2.925 1.00 0.00 O ATOM 114 CB CYS A 7 4.760 0.600 1.997 1.00 0.00 C ATOM 115 SG CYS A 7 3.307 -0.332 2.503 1.00 0.00 S ATOM 116 OXT CYS A 7 6.792 2.732 1.510 1.00 0.00 O ATOM 0 H CYS A 7 4.331 2.342 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 7 3.894 2.342 2.895 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.061 0.290 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.590 0.371 2.665 1.00 0.00 H new TER 121 CYS A 7