USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 150:sc= -1.22 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.265 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.662 -0.907 -1.708 1.00 0.00 N ATOM 2 CA ALA A 1 3.022 -0.392 -0.393 1.00 0.00 C ATOM 3 C ALA A 1 3.984 0.785 -0.509 1.00 0.00 C ATOM 4 O ALA A 1 5.178 0.653 -0.236 1.00 0.00 O ATOM 5 CB ALA A 1 3.634 -1.495 0.457 1.00 0.00 C ATOM 0 H1 ALA A 1 2.007 -1.707 -1.600 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.203 -0.156 -2.261 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.519 -1.226 -2.203 1.00 0.00 H new ATOM 0 HA ALA A 1 2.113 -0.038 0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.898 -1.096 1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.913 -2.304 0.577 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.530 -1.877 -0.033 1.00 0.00 H new ATOM 11 N CYS A 2 3.459 1.936 -0.915 1.00 0.00 N ATOM 12 CA CYS A 2 4.271 3.137 -1.069 1.00 0.00 C ATOM 13 C CYS A 2 5.390 2.911 -2.082 1.00 0.00 C ATOM 14 O CYS A 2 5.615 1.788 -2.534 1.00 0.00 O ATOM 15 CB CYS A 2 4.865 3.551 0.279 1.00 0.00 C ATOM 16 SG CYS A 2 3.621 3.959 1.546 1.00 0.00 S ATOM 0 H CYS A 2 2.473 2.062 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 2 3.628 3.936 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.494 2.742 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.512 4.415 0.129 1.00 0.00 H new ATOM 21 N PHE A 3 6.087 3.986 -2.435 1.00 0.00 N ATOM 22 CA PHE A 3 7.182 3.906 -3.395 1.00 0.00 C ATOM 23 C PHE A 3 8.229 4.980 -3.116 1.00 0.00 C ATOM 24 O PHE A 3 7.895 6.115 -2.772 1.00 0.00 O ATOM 25 CB PHE A 3 6.649 4.055 -4.821 1.00 0.00 C ATOM 26 CG PHE A 3 5.241 4.574 -4.884 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.994 5.930 -5.028 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.164 3.706 -4.798 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.699 6.410 -5.086 1.00 0.00 C ATOM 30 CE2 PHE A 3 2.867 4.181 -4.857 1.00 0.00 C ATOM 31 CZ PHE A 3 2.635 5.535 -5.000 1.00 0.00 C ATOM 0 H PHE A 3 5.913 4.923 -2.071 1.00 0.00 H new ATOM 0 HA PHE A 3 7.653 2.929 -3.291 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.301 4.730 -5.375 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.693 3.087 -5.320 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.823 6.619 -5.096 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.340 2.647 -4.684 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.520 7.469 -5.199 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.036 3.494 -4.791 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.623 5.909 -5.044 1.00 0.00 H new ATOM 41 N LEU A 4 9.497 4.614 -3.267 1.00 0.00 N ATOM 42 CA LEU A 4 10.595 5.545 -3.031 1.00 0.00 C ATOM 43 C LEU A 4 10.667 6.594 -4.137 1.00 0.00 C ATOM 44 O LEU A 4 10.568 6.271 -5.321 1.00 0.00 O ATOM 45 CB LEU A 4 11.922 4.789 -2.944 1.00 0.00 C ATOM 46 CG LEU A 4 13.179 5.598 -3.265 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.398 6.681 -2.220 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.393 4.685 -3.353 1.00 0.00 C ATOM 0 H LEU A 4 9.790 3.679 -3.552 1.00 0.00 H new ATOM 0 HA LEU A 4 10.410 6.053 -2.084 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.022 4.386 -1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.878 3.939 -3.625 1.00 0.00 H new ATOM 0 HG LEU A 4 13.041 6.079 -4.233 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.297 7.246 -2.465 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.539 7.352 -2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.515 6.221 -1.239 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.278 5.278 -3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.535 4.175 -2.400 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.237 3.947 -4.140 1.00 0.00 H new ATOM 60 N THR A 5 10.841 7.852 -3.742 1.00 0.00 N ATOM 61 CA THR A 5 10.927 8.947 -4.699 1.00 0.00 C ATOM 62 C THR A 5 12.160 9.806 -4.442 1.00 0.00 C ATOM 63 O THR A 5 12.698 9.821 -3.335 1.00 0.00 O ATOM 64 CB THR A 5 9.673 9.841 -4.644 1.00 0.00 C ATOM 65 OG1 THR A 5 9.191 9.926 -3.299 1.00 0.00 O ATOM 66 CG2 THR A 5 8.579 9.292 -5.547 1.00 0.00 C ATOM 0 H THR A 5 10.925 8.137 -2.766 1.00 0.00 H new ATOM 0 HA THR A 5 11.001 8.497 -5.689 1.00 0.00 H new ATOM 0 HB THR A 5 9.946 10.836 -4.994 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.754 10.793 -3.162 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.703 9.939 -5.492 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.940 9.256 -6.575 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.309 8.287 -5.222 1.00 0.00 H new ATOM 74 N ARG A 6 12.603 10.520 -5.472 1.00 0.00 N ATOM 75 CA ARG A 6 13.774 11.381 -5.357 1.00 0.00 C ATOM 76 C ARG A 6 13.436 12.660 -4.596 1.00 0.00 C ATOM 77 O ARG A 6 14.308 13.492 -4.340 1.00 0.00 O ATOM 78 CB ARG A 6 14.316 11.729 -6.744 1.00 0.00 C ATOM 79 CG ARG A 6 14.181 10.599 -7.752 1.00 0.00 C ATOM 80 CD ARG A 6 14.762 9.301 -7.213 1.00 0.00 C ATOM 81 NE ARG A 6 13.729 8.298 -6.969 1.00 0.00 N ATOM 82 CZ ARG A 6 13.965 6.991 -6.942 1.00 0.00 C ATOM 83 NH1 ARG A 6 15.192 6.531 -7.141 1.00 0.00 N ATOM 84 NH2 ARG A 6 12.972 6.141 -6.714 1.00 0.00 N ATOM 0 H ARG A 6 12.169 10.519 -6.395 1.00 0.00 H new ATOM 0 HA ARG A 6 14.539 10.839 -4.801 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.789 12.606 -7.121 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.368 12.002 -6.656 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.129 10.454 -7.999 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.691 10.871 -8.676 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.489 8.907 -7.923 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.299 9.502 -6.286 1.00 0.00 H new ATOM 0 HE ARG A 6 12.774 8.619 -6.811 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.958 7.181 -7.315 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.370 5.527 -7.120 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.026 6.491 -6.559 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.154 5.138 -6.693 1.00 0.00 H new ATOM 98 N LEU A 7 12.165 12.811 -4.238 1.00 0.00 N ATOM 99 CA LEU A 7 11.711 13.989 -3.507 1.00 0.00 C ATOM 100 C LEU A 7 12.157 13.930 -2.050 1.00 0.00 C ATOM 101 O LEU A 7 12.326 14.961 -1.400 1.00 0.00 O ATOM 102 CB LEU A 7 10.188 14.104 -3.582 1.00 0.00 C ATOM 103 CG LEU A 7 9.628 15.518 -3.737 1.00 0.00 C ATOM 104 CD1 LEU A 7 9.979 16.367 -2.525 1.00 0.00 C ATOM 105 CD2 LEU A 7 10.153 16.163 -5.012 1.00 0.00 C ATOM 0 H LEU A 7 11.431 12.133 -4.442 1.00 0.00 H new ATOM 0 HA LEU A 7 12.159 14.869 -3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.839 13.503 -4.422 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.766 13.665 -2.678 1.00 0.00 H new ATOM 0 HG LEU A 7 8.542 15.452 -3.807 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.572 17.370 -2.653 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.554 15.915 -1.629 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.063 16.425 -2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.744 17.169 -5.106 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.241 16.216 -4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.850 15.567 -5.873 1.00 0.00 H new ATOM 117 N GLY A 8 12.347 12.716 -1.542 1.00 0.00 N ATOM 118 CA GLY A 8 12.774 12.546 -0.166 1.00 0.00 C ATOM 119 C GLY A 8 12.838 11.088 0.245 1.00 0.00 C ATOM 120 O GLY A 8 13.910 10.568 0.555 1.00 0.00 O ATOM 0 H GLY A 8 12.213 11.847 -2.059 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.756 13.001 -0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.086 13.076 0.493 1.00 0.00 H new ATOM 124 N THR A 9 11.686 10.425 0.250 1.00 0.00 N ATOM 125 CA THR A 9 11.614 9.019 0.629 1.00 0.00 C ATOM 126 C THR A 9 10.302 8.393 0.172 1.00 0.00 C ATOM 127 O THR A 9 9.548 8.995 -0.593 1.00 0.00 O ATOM 128 CB THR A 9 11.752 8.841 2.153 1.00 0.00 C ATOM 129 OG1 THR A 9 11.943 10.113 2.780 1.00 0.00 O ATOM 130 CG2 THR A 9 12.919 7.925 2.487 1.00 0.00 C ATOM 0 H THR A 9 10.789 10.839 -0.004 1.00 0.00 H new ATOM 0 HA THR A 9 12.445 8.515 0.135 1.00 0.00 H new ATOM 0 HB THR A 9 10.835 8.386 2.528 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.028 9.991 3.749 1.00 0.00 H new ATOM 0 HG21 THR A 9 12.997 7.814 3.569 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.756 6.948 2.033 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.842 8.356 2.099 1.00 0.00 H new ATOM 138 N TYR A 10 10.035 7.180 0.644 1.00 0.00 N ATOM 139 CA TYR A 10 8.813 6.471 0.282 1.00 0.00 C ATOM 140 C TYR A 10 7.595 7.379 0.420 1.00 0.00 C ATOM 141 O TYR A 10 7.384 8.001 1.461 1.00 0.00 O ATOM 142 CB TYR A 10 8.640 5.230 1.159 1.00 0.00 C ATOM 143 CG TYR A 10 8.958 3.935 0.445 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.182 2.800 0.646 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.034 3.847 -0.429 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.468 1.615 -0.004 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.327 2.666 -1.084 1.00 0.00 C ATOM 148 CZ TYR A 10 9.541 1.553 -0.868 1.00 0.00 C ATOM 149 OH TYR A 10 9.831 0.375 -1.517 1.00 0.00 O ATOM 0 H TYR A 10 10.648 6.667 1.278 1.00 0.00 H new ATOM 0 HA TYR A 10 8.897 6.163 -0.760 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.284 5.321 2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.613 5.192 1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.341 2.845 1.322 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.652 4.716 -0.600 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.855 0.742 0.164 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.167 2.615 -1.761 1.00 0.00 H new ATOM 0 HH TYR A 10 10.616 0.502 -2.089 1.00 0.00 H new ATOM 159 N VAL A 11 6.794 7.449 -0.639 1.00 0.00 N ATOM 160 CA VAL A 11 5.595 8.278 -0.637 1.00 0.00 C ATOM 161 C VAL A 11 4.423 7.551 -1.286 1.00 0.00 C ATOM 162 O VAL A 11 4.562 6.957 -2.356 1.00 0.00 O ATOM 163 CB VAL A 11 5.832 9.609 -1.376 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.400 9.356 -2.764 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.541 10.410 -1.457 1.00 0.00 C ATOM 0 H VAL A 11 6.954 6.941 -1.509 1.00 0.00 H new ATOM 0 HA VAL A 11 5.356 8.487 0.406 1.00 0.00 H new ATOM 0 HB VAL A 11 6.560 10.192 -0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.561 10.308 -3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.349 8.826 -2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.698 8.753 -3.340 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.727 11.347 -1.982 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.789 9.834 -1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.181 10.623 -0.450 1.00 0.00 H new ATOM 175 N CYS A 12 3.267 7.603 -0.633 1.00 0.00 N ATOM 176 CA CYS A 12 2.069 6.949 -1.145 1.00 0.00 C ATOM 177 C CYS A 12 0.882 7.909 -1.142 1.00 0.00 C ATOM 178 O CYS A 12 1.000 9.059 -1.566 1.00 0.00 O ATOM 179 CB CYS A 12 1.740 5.711 -0.309 1.00 0.00 C ATOM 180 SG CYS A 12 2.664 5.606 1.258 1.00 0.00 S ATOM 0 H CYS A 12 3.135 8.092 0.252 1.00 0.00 H new ATOM 0 HA CYS A 12 2.264 6.643 -2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.672 5.707 -0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.947 4.820 -0.901 1.00 0.00 H new TER 185 CYS A 12