USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HD1:sc= -0.203 F(o=-1.4,f=-0.2) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.732 2.581 -1.355 1.00 0.00 N ATOM 11 CA ARG A 2 -3.685 2.567 -2.333 1.00 0.00 C ATOM 12 C ARG A 2 -2.548 3.255 -1.663 1.00 0.00 C ATOM 13 O ARG A 2 -2.745 4.243 -0.961 1.00 0.00 O ATOM 14 CB ARG A 2 -4.013 3.340 -3.629 1.00 0.00 C ATOM 15 CG ARG A 2 -5.135 2.707 -4.475 1.00 0.00 C ATOM 16 CD ARG A 2 -4.846 1.290 -5.006 1.00 0.00 C ATOM 17 NE ARG A 2 -3.569 1.309 -5.800 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.277 0.407 -6.787 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.150 -0.586 -7.119 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.088 0.512 -7.454 1.00 0.00 N ATOM 0 HA ARG A 2 -3.496 1.539 -2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.300 4.359 -3.368 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.110 3.409 -4.236 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.044 2.673 -3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.338 3.360 -5.324 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.762 0.588 -4.176 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.671 0.948 -5.630 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.883 2.034 -5.591 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.041 -0.667 -6.629 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.913 -1.248 -7.858 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.432 1.255 -7.214 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.857 -0.153 -8.192 1.00 0.00 H new ATOM 34 N CYS A 3 -1.337 2.722 -1.875 1.00 0.00 N ATOM 35 CA CYS A 3 -0.083 3.302 -1.520 1.00 0.00 C ATOM 36 C CYS A 3 0.741 2.355 -2.328 1.00 0.00 C ATOM 37 O CYS A 3 0.300 1.217 -2.512 1.00 0.00 O ATOM 38 CB CYS A 3 0.295 3.218 -0.011 1.00 0.00 C ATOM 39 SG CYS A 3 2.028 3.687 0.336 1.00 0.00 S ATOM 0 H CYS A 3 -1.226 1.816 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.000 4.375 -1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.370 3.868 0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.125 2.201 0.342 1.00 0.00 H new ATOM 44 N CYS A 4 1.904 2.794 -2.840 1.00 0.00 N ATOM 45 CA CYS A 4 2.842 1.929 -3.497 1.00 0.00 C ATOM 46 C CYS A 4 4.138 2.675 -3.361 1.00 0.00 C ATOM 47 O CYS A 4 4.676 3.229 -4.316 1.00 0.00 O ATOM 48 CB CYS A 4 2.514 1.610 -4.987 1.00 0.00 C ATOM 49 SG CYS A 4 3.725 0.505 -5.799 1.00 0.00 S ATOM 0 H CYS A 4 2.202 3.769 -2.798 1.00 0.00 H new ATOM 0 HA CYS A 4 2.843 0.937 -3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.527 1.151 -5.040 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.461 2.545 -5.544 1.00 0.00 H new ATOM 54 N HIS A 5 4.664 2.710 -2.126 1.00 0.00 N ATOM 55 CA HIS A 5 6.027 3.020 -1.835 1.00 0.00 C ATOM 56 C HIS A 5 6.093 2.299 -0.520 1.00 0.00 C ATOM 57 O HIS A 5 5.010 2.024 0.004 1.00 0.00 O ATOM 58 CB HIS A 5 6.377 4.534 -1.726 1.00 0.00 C ATOM 59 CG HIS A 5 5.600 5.370 -0.735 1.00 0.00 C ATOM 60 ND1 HIS A 5 5.065 5.070 0.473 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 5.490 6.728 -0.890 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 4.632 6.244 1.028 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 4.898 7.229 0.185 1.00 0.00 N flip ATOM 0 H HIS A 5 4.113 2.513 -1.291 1.00 0.00 H new ATOM 0 HA HIS A 5 6.741 2.734 -2.607 1.00 0.00 H new ATOM 0 HB2 HIS A 5 7.435 4.616 -1.475 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.248 4.979 -2.713 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.829 7.294 -1.745 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.154 6.349 1.991 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.682 8.214 0.338 1.00 0.00 H new ATOM 71 N PRO A 6 7.228 1.928 0.056 1.00 0.00 N ATOM 72 CA PRO A 6 7.231 1.054 1.223 1.00 0.00 C ATOM 73 C PRO A 6 6.991 1.850 2.478 1.00 0.00 C ATOM 74 O PRO A 6 6.768 1.259 3.533 1.00 0.00 O ATOM 75 CB PRO A 6 8.634 0.426 1.234 1.00 0.00 C ATOM 76 CG PRO A 6 9.507 1.377 0.403 1.00 0.00 C ATOM 77 CD PRO A 6 8.524 1.935 -0.627 1.00 0.00 C ATOM 0 HA PRO A 6 6.444 0.301 1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.014 0.330 2.251 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.621 -0.575 0.802 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.940 2.167 1.017 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.335 0.852 -0.073 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.803 2.942 -0.936 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.501 1.320 -1.527 1.00 0.00 H new ATOM 85 N ALA A 7 7.047 3.196 2.405 1.00 0.00 N ATOM 86 CA ALA A 7 6.985 4.070 3.557 1.00 0.00 C ATOM 87 C ALA A 7 5.552 4.323 3.949 1.00 0.00 C ATOM 88 O ALA A 7 5.140 5.464 4.148 1.00 0.00 O ATOM 89 CB ALA A 7 7.666 5.429 3.284 1.00 0.00 C ATOM 0 H ALA A 7 7.138 3.698 1.522 1.00 0.00 H new ATOM 0 HA ALA A 7 7.515 3.566 4.365 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.598 6.055 4.173 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.715 5.267 3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.167 5.925 2.451 1.00 0.00 H new ATOM 95 N CYS A 8 4.771 3.233 4.070 1.00 0.00 N ATOM 96 CA CYS A 8 3.378 3.249 4.431 1.00 0.00 C ATOM 97 C CYS A 8 3.225 2.277 5.560 1.00 0.00 C ATOM 98 O CYS A 8 2.845 2.656 6.665 1.00 0.00 O ATOM 99 CB CYS A 8 2.444 2.853 3.257 1.00 0.00 C ATOM 100 SG CYS A 8 2.042 4.320 2.259 1.00 0.00 S ATOM 0 H CYS A 8 5.126 2.290 3.909 1.00 0.00 H new ATOM 0 HA CYS A 8 3.086 4.261 4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.928 2.101 2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.529 2.405 3.645 1.00 0.00 H new ATOM 105 N GLY A 9 3.514 0.985 5.332 1.00 0.00 N ATOM 106 CA GLY A 9 3.312 0.014 6.358 1.00 0.00 C ATOM 107 C GLY A 9 3.689 -1.208 5.622 1.00 0.00 C ATOM 108 O GLY A 9 4.258 -1.093 4.535 1.00 0.00 O ATOM 0 H GLY A 9 3.881 0.618 4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.943 0.189 7.229 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.281 -0.012 6.712 1.00 0.00 H new ATOM 112 N LYS A 10 3.359 -2.396 6.170 1.00 0.00 N ATOM 113 CA LYS A 10 3.684 -3.671 5.575 1.00 0.00 C ATOM 114 C LYS A 10 2.471 -4.188 4.849 1.00 0.00 C ATOM 115 O LYS A 10 2.279 -5.394 4.703 1.00 0.00 O ATOM 116 CB LYS A 10 4.126 -4.712 6.638 1.00 0.00 C ATOM 117 CG LYS A 10 3.130 -4.925 7.796 1.00 0.00 C ATOM 118 CD LYS A 10 3.565 -6.041 8.760 1.00 0.00 C ATOM 119 CE LYS A 10 2.509 -6.385 9.822 1.00 0.00 C ATOM 120 NZ LYS A 10 2.243 -5.236 10.719 1.00 0.00 N ATOM 0 H LYS A 10 2.852 -2.477 7.051 1.00 0.00 H new ATOM 0 HA LYS A 10 4.518 -3.524 4.888 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.292 -5.668 6.141 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.083 -4.399 7.055 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.022 -3.993 8.352 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.150 -5.167 7.386 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.794 -6.938 8.184 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.485 -5.739 9.260 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.583 -6.686 9.331 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.849 -7.236 10.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.526 -5.504 11.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.121 -4.965 11.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.895 -4.432 10.159 1.00 0.00 H new ATOM 134 N TYR A 11 1.625 -3.265 4.365 1.00 0.00 N ATOM 135 CA TYR A 11 0.466 -3.523 3.600 1.00 0.00 C ATOM 136 C TYR A 11 0.593 -2.251 2.846 1.00 0.00 C ATOM 137 O TYR A 11 0.873 -1.219 3.458 1.00 0.00 O ATOM 138 CB TYR A 11 -0.879 -3.491 4.373 1.00 0.00 C ATOM 139 CG TYR A 11 -0.940 -4.581 5.409 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.241 -5.904 5.045 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.716 -4.286 6.766 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.325 -6.911 6.016 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.801 -5.289 7.740 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.107 -6.604 7.367 1.00 0.00 C ATOM 145 OH TYR A 11 -1.203 -7.605 8.361 1.00 0.00 O ATOM 0 H TYR A 11 1.770 -2.268 4.525 1.00 0.00 H new ATOM 0 HA TYR A 11 0.430 -4.497 3.112 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.001 -2.521 4.855 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.706 -3.605 3.673 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.409 -6.148 4.006 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.476 -3.275 7.060 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.558 -7.924 5.724 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.631 -5.048 8.779 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.020 -7.212 9.240 1.00 0.00 H new ATOM 155 N TYR A 12 0.470 -2.320 1.523 1.00 0.00 N ATOM 156 CA TYR A 12 0.372 -1.228 0.605 1.00 0.00 C ATOM 157 C TYR A 12 -0.079 -2.017 -0.582 1.00 0.00 C ATOM 158 O TYR A 12 -0.191 -3.241 -0.469 1.00 0.00 O ATOM 159 CB TYR A 12 1.653 -0.379 0.338 1.00 0.00 C ATOM 160 CG TYR A 12 2.919 -1.178 0.181 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.279 -1.744 -1.055 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.789 -1.324 1.272 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.481 -2.452 -1.193 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.986 -2.033 1.143 1.00 0.00 C ATOM 165 CZ TYR A 12 5.337 -2.597 -0.090 1.00 0.00 C ATOM 166 OH TYR A 12 6.556 -3.303 -0.202 1.00 0.00 O ATOM 0 H TYR A 12 0.435 -3.220 1.044 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.266 -0.417 0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.499 0.212 -0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.784 0.324 1.160 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.623 -1.632 -1.906 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.530 -0.883 2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.748 -2.885 -2.146 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.641 -2.146 1.994 1.00 0.00 H new ATOM 0 HH TYR A 12 7.017 -3.299 0.663 1.00 0.00 H new ATOM 176 N SER A 13 -0.374 -1.352 -1.716 1.00 0.00 N ATOM 177 CA SER A 13 -1.117 -1.956 -2.790 1.00 0.00 C ATOM 178 C SER A 13 -0.401 -1.627 -4.063 1.00 0.00 C ATOM 179 O SER A 13 -0.865 -0.808 -4.852 1.00 0.00 O ATOM 180 CB SER A 13 -2.562 -1.398 -2.876 1.00 0.00 C ATOM 181 OG SER A 13 -3.254 -1.585 -1.643 1.00 0.00 O ATOM 0 H SER A 13 -0.096 -0.387 -1.893 1.00 0.00 H new ATOM 0 HA SER A 13 -1.185 -3.030 -2.619 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.532 -0.337 -3.124 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.102 -1.898 -3.680 1.00 0.00 H new ATOM 0 HG SER A 13 -4.162 -1.224 -1.720 1.00 0.00 H new ATOM 187 N CYS A 14 0.737 -2.297 -4.337 1.00 0.00 N ATOM 188 CA CYS A 14 1.407 -2.182 -5.618 1.00 0.00 C ATOM 189 C CYS A 14 0.814 -3.246 -6.570 1.00 0.00 C ATOM 190 O CYS A 14 1.536 -4.087 -7.112 1.00 0.00 O ATOM 191 CB CYS A 14 2.933 -2.424 -5.542 1.00 0.00 C ATOM 192 SG CYS A 14 3.828 -1.142 -4.614 1.00 0.00 S ATOM 0 H CYS A 14 1.200 -2.921 -3.677 1.00 0.00 H new ATOM 0 HA CYS A 14 1.251 -1.161 -5.968 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.116 -3.392 -5.076 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.335 -2.476 -6.554 1.00 0.00 H new