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= -0.267 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.288 -0.588 -1.625 1.00 0.00 N ATOM 2 CA ALA A 1 3.074 -0.431 -0.407 1.00 0.00 C ATOM 3 C ALA A 1 4.032 0.751 -0.521 1.00 0.00 C ATOM 4 O ALA A 1 5.226 0.624 -0.249 1.00 0.00 O ATOM 5 CB ALA A 1 3.843 -1.709 -0.107 1.00 0.00 C ATOM 0 H1 ALA A 1 1.645 -1.399 -1.521 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.733 0.275 -1.794 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.925 -0.753 -2.430 1.00 0.00 H new ATOM 0 HA ALA A 1 2.388 -0.231 0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.425 -1.578 0.805 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.142 -2.533 0.026 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.513 -1.933 -0.937 1.00 0.00 H new ATOM 11 N CYS A 2 3.500 1.900 -0.925 1.00 0.00 N ATOM 12 CA CYS A 2 4.307 3.104 -1.076 1.00 0.00 C ATOM 13 C CYS A 2 5.426 2.886 -2.090 1.00 0.00 C ATOM 14 O CYS A 2 5.658 1.765 -2.544 1.00 0.00 O ATOM 15 CB CYS A 2 4.900 3.519 0.272 1.00 0.00 C ATOM 16 SG CYS A 2 3.655 3.917 1.541 1.00 0.00 S ATOM 0 H CYS A 2 2.513 2.022 -1.154 1.00 0.00 H new ATOM 0 HA CYS A 2 3.659 3.901 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.535 2.713 0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.542 4.387 0.123 1.00 0.00 H new ATOM 21 N PHE A 3 6.118 3.965 -2.442 1.00 0.00 N ATOM 22 CA PHE A 3 7.212 3.892 -3.403 1.00 0.00 C ATOM 23 C PHE A 3 8.254 4.971 -3.123 1.00 0.00 C ATOM 24 O PHE A 3 7.915 6.103 -2.776 1.00 0.00 O ATOM 25 CB PHE A 3 6.677 4.042 -4.829 1.00 0.00 C ATOM 26 CG PHE A 3 5.266 4.552 -4.889 1.00 0.00 C ATOM 27 CD1 PHE A 3 5.011 5.907 -5.029 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.195 3.678 -4.806 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.713 6.380 -5.086 1.00 0.00 C ATOM 30 CE2 PHE A 3 2.895 4.145 -4.862 1.00 0.00 C ATOM 31 CZ PHE A 3 2.654 5.498 -5.001 1.00 0.00 C ATOM 0 H PHE A 3 5.940 4.900 -2.076 1.00 0.00 H new ATOM 0 HA PHE A 3 7.688 2.917 -3.301 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.325 4.722 -5.382 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.727 3.076 -5.331 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.836 6.601 -5.094 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.377 2.619 -4.696 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.528 7.438 -5.197 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.069 3.453 -4.797 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.639 5.865 -5.043 1.00 0.00 H new ATOM 41 N LEU A 4 9.524 4.612 -3.276 1.00 0.00 N ATOM 42 CA LEU A 4 10.618 5.548 -3.040 1.00 0.00 C ATOM 43 C LEU A 4 10.684 6.599 -4.144 1.00 0.00 C ATOM 44 O LEU A 4 10.587 6.277 -5.329 1.00 0.00 O ATOM 45 CB LEU A 4 11.948 4.798 -2.954 1.00 0.00 C ATOM 46 CG LEU A 4 13.201 5.614 -3.274 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.417 6.694 -2.225 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.419 4.707 -3.367 1.00 0.00 C ATOM 0 H LEU A 4 9.822 3.679 -3.562 1.00 0.00 H new ATOM 0 HA LEU A 4 10.432 6.054 -2.093 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.050 4.394 -1.947 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.908 3.949 -3.636 1.00 0.00 H new ATOM 0 HG LEU A 4 13.059 6.098 -4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.313 7.264 -2.469 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.555 7.362 -2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.537 6.231 -1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.301 5.305 -3.595 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.564 4.194 -2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.265 3.971 -4.156 1.00 0.00 H new ATOM 60 N THR A 5 10.850 7.857 -3.748 1.00 0.00 N ATOM 61 CA THR A 5 10.931 8.955 -4.703 1.00 0.00 C ATOM 62 C THR A 5 12.158 9.820 -4.444 1.00 0.00 C ATOM 63 O THR A 5 12.694 9.838 -3.336 1.00 0.00 O ATOM 64 CB THR A 5 9.671 9.840 -4.649 1.00 0.00 C ATOM 65 OG1 THR A 5 9.188 9.923 -3.304 1.00 0.00 O ATOM 66 CG2 THR A 5 8.580 9.284 -5.551 1.00 0.00 C ATOM 0 H THR A 5 10.931 8.141 -2.772 1.00 0.00 H new ATOM 0 HA THR A 5 11.009 8.507 -5.694 1.00 0.00 H new ATOM 0 HB THR A 5 9.939 10.836 -5.001 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.745 10.787 -3.168 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.701 9.926 -5.496 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.940 9.249 -6.579 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.316 8.278 -5.225 1.00 0.00 H new ATOM 74 N ARG A 6 12.598 10.538 -5.472 1.00 0.00 N ATOM 75 CA ARG A 6 13.763 11.407 -5.355 1.00 0.00 C ATOM 76 C ARG A 6 13.417 12.681 -4.591 1.00 0.00 C ATOM 77 O ARG A 6 14.284 13.517 -4.330 1.00 0.00 O ATOM 78 CB ARG A 6 14.303 11.762 -6.742 1.00 0.00 C ATOM 79 CG ARG A 6 14.176 10.633 -7.752 1.00 0.00 C ATOM 80 CD ARG A 6 14.765 9.337 -7.216 1.00 0.00 C ATOM 81 NE ARG A 6 13.738 8.328 -6.973 1.00 0.00 N ATOM 82 CZ ARG A 6 13.981 7.023 -6.949 1.00 0.00 C ATOM 83 NH1 ARG A 6 15.211 6.570 -7.151 1.00 0.00 N ATOM 84 NH2 ARG A 6 12.993 6.166 -6.721 1.00 0.00 N ATOM 0 H ARG A 6 12.165 10.535 -6.396 1.00 0.00 H new ATOM 0 HA ARG A 6 14.532 10.869 -4.800 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.770 12.636 -7.117 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.353 12.042 -6.653 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.125 10.481 -8.000 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.684 10.910 -8.675 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.494 8.948 -7.928 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.301 9.539 -6.289 1.00 0.00 H new ATOM 0 HE ARG A 6 12.781 8.643 -6.813 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.973 7.225 -7.325 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.395 5.567 -7.132 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.046 6.510 -6.564 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.181 5.164 -6.703 1.00 0.00 H new ATOM 98 N LEU A 7 12.145 12.824 -4.235 1.00 0.00 N ATOM 99 CA LEU A 7 11.683 13.997 -3.500 1.00 0.00 C ATOM 100 C LEU A 7 12.131 13.938 -2.043 1.00 0.00 C ATOM 101 O LEU A 7 12.294 14.969 -1.391 1.00 0.00 O ATOM 102 CB LEU A 7 10.159 14.100 -3.573 1.00 0.00 C ATOM 103 CG LEU A 7 9.579 15.514 -3.515 1.00 0.00 C ATOM 104 CD1 LEU A 7 8.524 15.703 -4.594 1.00 0.00 C ATOM 105 CD2 LEU A 7 8.993 15.794 -2.139 1.00 0.00 C ATOM 0 H LEU A 7 11.415 12.143 -4.443 1.00 0.00 H new ATOM 0 HA LEU A 7 12.124 14.881 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.827 13.630 -4.499 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.736 13.521 -2.752 1.00 0.00 H new ATOM 0 HG LEU A 7 10.386 16.224 -3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.123 16.715 -4.537 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.974 15.546 -5.574 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.718 14.984 -4.445 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.585 16.804 -2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.199 15.077 -1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.775 15.701 -1.385 1.00 0.00 H new ATOM 117 N GLY A 8 12.332 12.724 -1.539 1.00 0.00 N ATOM 118 CA GLY A 8 12.762 12.554 -0.163 1.00 0.00 C ATOM 119 C GLY A 8 12.833 11.096 0.245 1.00 0.00 C ATOM 120 O GLY A 8 13.909 10.582 0.555 1.00 0.00 O ATOM 0 H GLY A 8 12.205 11.856 -2.059 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.742 13.013 -0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.073 13.080 0.498 1.00 0.00 H new ATOM 124 N THR A 9 11.685 10.427 0.249 1.00 0.00 N ATOM 125 CA THR A 9 11.621 9.020 0.626 1.00 0.00 C ATOM 126 C THR A 9 10.311 8.388 0.169 1.00 0.00 C ATOM 127 O THR A 9 9.553 8.988 -0.594 1.00 0.00 O ATOM 128 CB THR A 9 11.761 8.840 2.149 1.00 0.00 C ATOM 129 OG1 THR A 9 11.946 10.113 2.778 1.00 0.00 O ATOM 130 CG2 THR A 9 12.933 7.929 2.480 1.00 0.00 C ATOM 0 H THR A 9 10.786 10.837 -0.005 1.00 0.00 H new ATOM 0 HA THR A 9 12.454 8.521 0.131 1.00 0.00 H new ATOM 0 HB THR A 9 10.847 8.380 2.524 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.033 9.990 3.746 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.012 7.817 3.561 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.774 6.952 2.024 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.854 8.365 2.092 1.00 0.00 H new ATOM 138 N TYR A 10 10.050 7.173 0.640 1.00 0.00 N ATOM 139 CA TYR A 10 8.832 6.458 0.278 1.00 0.00 C ATOM 140 C TYR A 10 7.609 7.360 0.419 1.00 0.00 C ATOM 141 O TYR A 10 7.396 7.979 1.461 1.00 0.00 O ATOM 142 CB TYR A 10 8.667 5.215 1.153 1.00 0.00 C ATOM 143 CG TYR A 10 8.990 3.923 0.436 1.00 0.00 C ATOM 144 CD1 TYR A 10 10.066 3.842 -0.440 1.00 0.00 C ATOM 145 CD2 TYR A 10 8.220 2.784 0.635 1.00 0.00 C ATOM 146 CE1 TYR A 10 10.365 2.665 -1.097 1.00 0.00 C ATOM 147 CE2 TYR A 10 8.512 1.602 -0.017 1.00 0.00 C ATOM 148 CZ TYR A 10 9.586 1.547 -0.882 1.00 0.00 C ATOM 149 OH TYR A 10 9.879 0.371 -1.534 1.00 0.00 O ATOM 0 H TYR A 10 10.666 6.663 1.273 1.00 0.00 H new ATOM 0 HA TYR A 10 8.916 6.151 -0.765 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.313 5.307 2.026 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.641 5.171 1.518 1.00 0.00 H new ATOM 0 HD1 TYR A 10 10.679 4.715 -0.610 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.379 2.823 1.311 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.204 2.620 -1.775 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.903 0.726 0.149 1.00 0.00 H new ATOM 0 HH TYR A 10 9.234 -0.319 -1.270 1.00 0.00 H new ATOM 159 N VAL A 11 6.807 7.428 -0.639 1.00 0.00 N ATOM 160 CA VAL A 11 5.604 8.251 -0.635 1.00 0.00 C ATOM 161 C VAL A 11 4.435 7.520 -1.285 1.00 0.00 C ATOM 162 O VAL A 11 4.576 6.929 -2.356 1.00 0.00 O ATOM 163 CB VAL A 11 5.834 9.585 -1.371 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.403 9.337 -2.760 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.539 10.379 -1.450 1.00 0.00 C ATOM 0 H VAL A 11 6.969 6.923 -1.510 1.00 0.00 H new ATOM 0 HA VAL A 11 5.365 8.456 0.408 1.00 0.00 H new ATOM 0 HB VAL A 11 6.559 10.172 -0.807 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.559 10.290 -3.265 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.354 8.812 -2.675 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.704 8.731 -3.337 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.719 11.318 -1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.790 9.801 -1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.178 10.588 -0.443 1.00 0.00 H new ATOM 175 N CYS A 12 3.280 7.563 -0.630 1.00 0.00 N ATOM 176 CA CYS A 12 2.085 6.904 -1.142 1.00 0.00 C ATOM 177 C CYS A 12 0.893 7.857 -1.136 1.00 0.00 C ATOM 178 O CYS A 12 0.865 8.826 -0.377 1.00 0.00 O ATOM 179 CB CYS A 12 1.763 5.663 -0.308 1.00 0.00 C ATOM 180 SG CYS A 12 2.688 5.560 1.258 1.00 0.00 S ATOM 0 H CYS A 12 3.146 8.048 0.257 1.00 0.00 H new ATOM 0 HA CYS A 12 2.281 6.601 -2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.695 5.653 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.975 4.774 -0.902 1.00 0.00 H new TER 185 CYS A 12