USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ -111:sc= 0.119 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.312 -5.581 4.071 1.00 0.00 N ATOM 2 CA GLY A 1 -12.505 -5.348 2.627 1.00 0.00 C ATOM 3 C GLY A 1 -11.157 -5.280 1.924 1.00 0.00 C ATOM 4 O GLY A 1 -10.161 -4.976 2.577 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.643 -6.536 4.316 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.302 -5.494 4.305 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.854 -4.877 4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.107 -6.149 2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.053 -4.419 2.471 1.00 0.00 H new ATOM 10 N LEU A 2 -11.131 -5.544 0.609 1.00 0.00 N ATOM 11 CA LEU A 2 -9.913 -5.701 -0.202 1.00 0.00 C ATOM 12 C LEU A 2 -8.944 -4.515 -0.127 1.00 0.00 C ATOM 13 O LEU A 2 -7.744 -4.697 -0.309 1.00 0.00 O ATOM 14 CB LEU A 2 -10.300 -6.013 -1.662 1.00 0.00 C ATOM 15 CG LEU A 2 -10.934 -4.828 -2.434 1.00 0.00 C ATOM 16 CD1 LEU A 2 -9.900 -4.054 -3.265 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.036 -5.327 -3.376 1.00 0.00 C ATOM 0 H LEU A 2 -11.985 -5.658 0.063 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.362 -6.538 0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.409 -6.342 -2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.001 -6.848 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.350 -4.158 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.393 -3.234 -3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.130 -3.654 -2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.443 -4.724 -3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.469 -4.481 -3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.611 -6.029 -4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.812 -5.826 -2.796 1.00 0.00 H new ATOM 29 N PHE A 3 -9.442 -3.325 0.224 1.00 0.00 N ATOM 30 CA PHE A 3 -8.666 -2.109 0.429 1.00 0.00 C ATOM 31 C PHE A 3 -7.542 -2.363 1.421 1.00 0.00 C ATOM 32 O PHE A 3 -6.394 -1.998 1.199 1.00 0.00 O ATOM 33 CB PHE A 3 -9.623 -1.081 1.034 1.00 0.00 C ATOM 34 CG PHE A 3 -9.158 0.364 0.958 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.886 0.959 -0.290 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.983 1.115 2.138 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.426 2.287 -0.355 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.531 2.445 2.070 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.246 3.029 0.824 1.00 0.00 C ATOM 0 H PHE A 3 -10.440 -3.182 0.378 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.232 -1.768 -0.511 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.585 -1.163 0.528 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.791 -1.337 2.080 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.031 0.394 -1.199 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.197 0.668 3.097 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.211 2.737 -1.313 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.403 3.018 2.976 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.889 4.047 0.773 1.00 0.00 H new ATOM 49 N GLY A 4 -7.907 -3.060 2.493 1.00 0.00 N ATOM 50 CA GLY A 4 -7.029 -3.446 3.589 1.00 0.00 C ATOM 51 C GLY A 4 -5.874 -4.365 3.176 1.00 0.00 C ATOM 52 O GLY A 4 -4.939 -4.515 3.957 1.00 0.00 O ATOM 0 H GLY A 4 -8.865 -3.385 2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.617 -2.545 4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.621 -3.947 4.355 1.00 0.00 H new ATOM 56 N ALA A 5 -5.910 -4.971 1.979 1.00 0.00 N ATOM 57 CA ALA A 5 -4.771 -5.719 1.441 1.00 0.00 C ATOM 58 C ALA A 5 -3.795 -4.820 0.669 1.00 0.00 C ATOM 59 O ALA A 5 -2.640 -5.197 0.484 1.00 0.00 O ATOM 60 CB ALA A 5 -5.271 -6.834 0.516 1.00 0.00 C ATOM 0 H ALA A 5 -6.724 -4.955 1.364 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.234 -6.142 2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.419 -7.387 0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.914 -7.512 1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.836 -6.397 -0.308 1.00 0.00 H new ATOM 66 N ILE A 6 -4.266 -3.667 0.181 1.00 0.00 N ATOM 67 CA ILE A 6 -3.520 -2.715 -0.627 1.00 0.00 C ATOM 68 C ILE A 6 -3.369 -1.375 0.083 1.00 0.00 C ATOM 69 O ILE A 6 -2.394 -1.189 0.805 1.00 0.00 O ATOM 70 CB ILE A 6 -4.050 -2.626 -2.071 1.00 0.00 C ATOM 71 CG1 ILE A 6 -5.569 -2.779 -2.122 1.00 0.00 C ATOM 72 CG2 ILE A 6 -3.381 -3.710 -2.914 1.00 0.00 C ATOM 73 CD1 ILE A 6 -6.217 -2.309 -3.428 1.00 0.00 C ATOM 0 H ILE A 6 -5.225 -3.364 0.351 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.504 -3.094 -0.740 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.809 -1.641 -2.471 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.820 -3.828 -1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.005 -2.219 -1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.750 -3.654 -3.938 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.301 -3.560 -2.909 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.613 -4.690 -2.497 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.296 -2.456 -3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.002 -1.251 -3.581 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.815 -2.885 -4.262 1.00 0.00 H new ATOM 85 N ALA A 7 -4.305 -0.457 -0.173 1.00 0.00 N ATOM 86 CA ALA A 7 -4.352 0.965 0.130 1.00 0.00 C ATOM 87 C ALA A 7 -2.982 1.630 0.232 1.00 0.00 C ATOM 88 O ALA A 7 -2.540 2.184 -0.770 1.00 0.00 O ATOM 89 CB ALA A 7 -5.243 1.193 1.357 1.00 0.00 C ATOM 0 H ALA A 7 -5.155 -0.737 -0.661 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.803 1.474 -0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.280 2.258 1.587 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.250 0.831 1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.833 0.652 2.210 1.00 0.00 H new ATOM 95 N GLY A 8 -2.280 1.533 1.369 1.00 0.00 N ATOM 96 CA GLY A 8 -0.903 1.993 1.529 1.00 0.00 C ATOM 97 C GLY A 8 0.056 1.453 0.460 1.00 0.00 C ATOM 98 O GLY A 8 1.053 2.108 0.159 1.00 0.00 O ATOM 0 H GLY A 8 -2.666 1.123 2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.888 3.083 1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.542 1.694 2.513 1.00 0.00 H new ATOM 102 N PHE A 9 -0.241 0.312 -0.176 1.00 0.00 N ATOM 103 CA PHE A 9 0.528 -0.165 -1.321 1.00 0.00 C ATOM 104 C PHE A 9 0.534 0.833 -2.481 1.00 0.00 C ATOM 105 O PHE A 9 1.493 0.897 -3.245 1.00 0.00 O ATOM 106 CB PHE A 9 -0.032 -1.515 -1.785 1.00 0.00 C ATOM 107 CG PHE A 9 0.971 -2.357 -2.546 1.00 0.00 C ATOM 108 CD1 PHE A 9 1.168 -2.155 -3.925 1.00 0.00 C ATOM 109 CD2 PHE A 9 1.735 -3.322 -1.863 1.00 0.00 C ATOM 110 CE1 PHE A 9 2.140 -2.902 -4.614 1.00 0.00 C ATOM 111 CE2 PHE A 9 2.710 -4.065 -2.552 1.00 0.00 C ATOM 112 CZ PHE A 9 2.915 -3.854 -3.927 1.00 0.00 C ATOM 0 H PHE A 9 -1.015 -0.298 0.089 1.00 0.00 H new ATOM 0 HA PHE A 9 1.563 -0.280 -0.999 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.378 -2.074 -0.915 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.902 -1.340 -2.418 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.572 -1.426 -4.454 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.572 -3.492 -0.809 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.292 -2.745 -5.672 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.302 -4.798 -2.025 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.667 -4.422 -4.455 1.00 0.00 H new ATOM 122 N ILE A 10 -0.529 1.626 -2.590 1.00 0.00 N ATOM 123 CA ILE A 10 -0.728 2.650 -3.593 1.00 0.00 C ATOM 124 C ILE A 10 -0.468 4.000 -2.938 1.00 0.00 C ATOM 125 O ILE A 10 0.473 4.694 -3.316 1.00 0.00 O ATOM 126 CB ILE A 10 -2.146 2.482 -4.201 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.231 1.187 -5.048 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.509 3.668 -5.102 1.00 0.00 C ATOM 129 CD1 ILE A 10 -2.965 0.075 -4.304 1.00 0.00 C ATOM 0 H ILE A 10 -1.314 1.562 -1.941 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.035 2.569 -4.430 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.845 2.430 -3.366 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.745 1.398 -5.986 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.226 0.852 -5.304 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.508 3.521 -5.513 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.489 4.588 -4.518 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.789 3.740 -5.917 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.005 -0.817 -4.930 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.436 -0.154 -3.379 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.979 0.400 -4.072 1.00 0.00 H new