USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 3 CYS SG : rot 180:sc= 0.0264 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.904 4.902 -0.910 1.00 0.00 N ATOM 9 CA CYS A 2 -1.511 3.483 -0.676 1.00 0.00 C ATOM 10 C CYS A 2 -2.135 2.973 0.625 1.00 0.00 C ATOM 11 O CYS A 2 -2.590 1.850 0.708 1.00 0.00 O ATOM 12 CB CYS A 2 0.013 3.508 -0.573 1.00 0.00 C ATOM 13 SG CYS A 2 0.730 3.292 -2.221 1.00 0.00 S ATOM 0 HA CYS A 2 -1.852 2.820 -1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.344 4.453 -0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.357 2.716 0.092 1.00 0.00 H new ATOM 18 N CYS A 3 -2.170 3.793 1.641 1.00 0.00 N ATOM 19 CA CYS A 3 -2.773 3.357 2.930 1.00 0.00 C ATOM 20 C CYS A 3 -4.247 3.005 2.721 1.00 0.00 C ATOM 21 O CYS A 3 -4.860 2.342 3.533 1.00 0.00 O ATOM 22 CB CYS A 3 -2.634 4.564 3.857 1.00 0.00 C ATOM 23 SG CYS A 3 -0.883 4.940 4.105 1.00 0.00 S ATOM 0 H CYS A 3 -1.806 4.746 1.632 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.288 2.472 3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.144 5.426 3.427 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.111 4.356 4.815 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.767 5.968 4.892 1.00 0.00 H new ATOM 28 N SER A 4 -4.818 3.443 1.632 1.00 0.00 N ATOM 29 CA SER A 4 -6.251 3.134 1.363 1.00 0.00 C ATOM 30 C SER A 4 -6.357 2.095 0.245 1.00 0.00 C ATOM 31 O SER A 4 -7.422 1.579 -0.039 1.00 0.00 O ATOM 32 CB SER A 4 -6.866 4.461 0.924 1.00 0.00 C ATOM 33 OG SER A 4 -7.373 5.142 2.065 1.00 0.00 O ATOM 0 H SER A 4 -4.353 4.002 0.916 1.00 0.00 H new ATOM 0 HA SER A 4 -6.760 2.721 2.234 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.117 5.074 0.423 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.667 4.284 0.206 1.00 0.00 H new ATOM 0 HG SER A 4 -7.767 5.995 1.788 1.00 0.00 H new ATOM 39 N ASP A 5 -5.260 1.781 -0.388 1.00 0.00 N ATOM 40 CA ASP A 5 -5.292 0.773 -1.484 1.00 0.00 C ATOM 41 C ASP A 5 -4.947 -0.612 -0.925 1.00 0.00 C ATOM 42 O ASP A 5 -4.261 -0.723 0.073 1.00 0.00 O ATOM 43 CB ASP A 5 -4.222 1.239 -2.474 1.00 0.00 C ATOM 44 CG ASP A 5 -4.614 0.819 -3.891 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.616 1.316 -4.379 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.909 0.005 -4.463 1.00 0.00 O ATOM 0 H ASP A 5 -4.342 2.180 -0.193 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.272 0.692 -1.954 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.112 2.322 -2.423 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.256 0.808 -2.210 1.00 0.00 H new ATOM 51 N PRO A 6 -5.440 -1.623 -1.584 1.00 0.00 N ATOM 52 CA PRO A 6 -5.184 -3.011 -1.146 1.00 0.00 C ATOM 53 C PRO A 6 -3.819 -3.468 -1.658 1.00 0.00 C ATOM 54 O PRO A 6 -3.149 -4.274 -1.044 1.00 0.00 O ATOM 55 CB PRO A 6 -6.308 -3.803 -1.804 1.00 0.00 C ATOM 56 CG PRO A 6 -6.721 -3.000 -3.001 1.00 0.00 C ATOM 57 CD PRO A 6 -6.271 -1.573 -2.788 1.00 0.00 C ATOM 0 HA PRO A 6 -5.167 -3.134 -0.063 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.968 -4.796 -2.097 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.144 -3.942 -1.118 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.273 -3.409 -3.907 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.802 -3.042 -3.133 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.706 -1.204 -3.644 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.122 -0.905 -2.655 1.00 0.00 H new ATOM 65 N ARG A 7 -3.405 -2.951 -2.781 1.00 0.00 N ATOM 66 CA ARG A 7 -2.079 -3.345 -3.341 1.00 0.00 C ATOM 67 C ARG A 7 -0.959 -2.659 -2.554 1.00 0.00 C ATOM 68 O ARG A 7 0.168 -3.114 -2.528 1.00 0.00 O ATOM 69 CB ARG A 7 -2.097 -2.852 -4.790 1.00 0.00 C ATOM 70 CG ARG A 7 -3.394 -3.296 -5.467 1.00 0.00 C ATOM 71 CD ARG A 7 -3.107 -3.662 -6.925 1.00 0.00 C ATOM 72 NE ARG A 7 -3.944 -2.727 -7.726 1.00 0.00 N ATOM 73 CZ ARG A 7 -3.860 -2.723 -9.030 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.045 -3.542 -9.638 1.00 0.00 N ATOM 75 NH2 ARG A 7 -4.594 -1.897 -9.725 1.00 0.00 N ATOM 0 H ARG A 7 -3.926 -2.273 -3.336 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.904 -4.419 -3.281 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.015 -1.765 -4.816 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.238 -3.250 -5.331 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.816 -4.153 -4.942 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.134 -2.497 -5.420 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.049 -3.546 -7.161 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.367 -4.700 -7.130 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.585 -2.088 -7.256 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.472 -4.187 -9.095 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.982 -3.536 -10.656 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.231 -1.257 -9.250 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.531 -1.891 -10.743 1.00 0.00 H new ATOM 89 N CYS A 8 -1.268 -1.566 -1.912 1.00 0.00 N ATOM 90 CA CYS A 8 -0.234 -0.837 -1.122 1.00 0.00 C ATOM 91 C CYS A 8 -0.427 -1.111 0.371 1.00 0.00 C ATOM 92 O CYS A 8 -0.102 -0.298 1.213 1.00 0.00 O ATOM 93 CB CYS A 8 -0.487 0.637 -1.427 1.00 0.00 C ATOM 94 SG CYS A 8 0.857 1.287 -2.450 1.00 0.00 S ATOM 0 H CYS A 8 -2.197 -1.144 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 8 0.781 -1.144 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.439 0.753 -1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.557 1.204 -0.499 1.00 0.00 H new ATOM 99 N ARG A 9 -0.967 -2.250 0.697 1.00 0.00 N ATOM 100 CA ARG A 9 -1.206 -2.594 2.128 1.00 0.00 C ATOM 101 C ARG A 9 0.041 -2.326 2.978 1.00 0.00 C ATOM 102 O ARG A 9 -0.056 -1.939 4.125 1.00 0.00 O ATOM 103 CB ARG A 9 -1.538 -4.087 2.124 1.00 0.00 C ATOM 104 CG ARG A 9 -0.477 -4.852 1.328 1.00 0.00 C ATOM 105 CD ARG A 9 -0.686 -6.355 1.527 1.00 0.00 C ATOM 106 NE ARG A 9 -1.853 -6.699 0.660 1.00 0.00 N ATOM 107 CZ ARG A 9 -1.698 -7.333 -0.479 1.00 0.00 C ATOM 108 NH1 ARG A 9 -0.511 -7.685 -0.905 1.00 0.00 N ATOM 109 NH2 ARG A 9 -2.747 -7.615 -1.202 1.00 0.00 N ATOM 0 H ARG A 9 -1.256 -2.965 0.029 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.005 -1.991 2.559 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.580 -4.462 3.146 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.522 -4.249 1.685 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.547 -4.600 0.270 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.521 -4.564 1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.201 -6.919 1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.887 -6.591 2.572 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.792 -6.435 0.960 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.316 -7.467 -0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.413 -8.177 -1.793 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.676 -7.343 -0.881 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.638 -8.107 -2.089 1.00 0.00 H new ATOM 123 N TYR A 10 1.208 -2.533 2.435 1.00 0.00 N ATOM 124 CA TYR A 10 2.448 -2.293 3.231 1.00 0.00 C ATOM 125 C TYR A 10 3.065 -0.937 2.889 1.00 0.00 C ATOM 126 O TYR A 10 3.720 -0.321 3.706 1.00 0.00 O ATOM 127 CB TYR A 10 3.399 -3.426 2.845 1.00 0.00 C ATOM 128 CG TYR A 10 3.212 -4.589 3.790 1.00 0.00 C ATOM 129 CD1 TYR A 10 1.942 -5.147 3.978 1.00 0.00 C ATOM 130 CD2 TYR A 10 4.314 -5.106 4.481 1.00 0.00 C ATOM 131 CE1 TYR A 10 1.775 -6.224 4.858 1.00 0.00 C ATOM 132 CE2 TYR A 10 4.147 -6.183 5.359 1.00 0.00 C ATOM 133 CZ TYR A 10 2.877 -6.742 5.548 1.00 0.00 C ATOM 134 OH TYR A 10 2.713 -7.805 6.413 1.00 0.00 O ATOM 0 H TYR A 10 1.359 -2.856 1.479 1.00 0.00 H new ATOM 0 HA TYR A 10 2.241 -2.277 4.301 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.206 -3.743 1.820 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.431 -3.077 2.882 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.092 -4.748 3.445 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.293 -4.674 4.337 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.795 -6.655 5.004 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.998 -6.583 5.891 1.00 0.00 H new ATOM 0 HH TYR A 10 3.578 -8.041 6.809 1.00 0.00 H new ATOM 144 N ARG A 11 2.874 -0.471 1.690 1.00 0.00 N ATOM 145 CA ARG A 11 3.463 0.843 1.304 1.00 0.00 C ATOM 146 C ARG A 11 2.585 1.993 1.804 1.00 0.00 C ATOM 147 O ARG A 11 2.197 2.863 1.051 1.00 0.00 O ATOM 148 CB ARG A 11 3.509 0.827 -0.223 1.00 0.00 C ATOM 149 CG ARG A 11 4.199 -0.452 -0.701 1.00 0.00 C ATOM 150 CD ARG A 11 3.264 -1.217 -1.642 1.00 0.00 C ATOM 151 NE ARG A 11 4.165 -1.853 -2.640 1.00 0.00 N ATOM 152 CZ ARG A 11 4.709 -1.133 -3.587 1.00 0.00 C ATOM 153 NH1 ARG A 11 4.451 0.145 -3.671 1.00 0.00 N ATOM 154 NH2 ARG A 11 5.506 -1.694 -4.454 1.00 0.00 N ATOM 0 H ARG A 11 2.337 -0.940 0.960 1.00 0.00 H new ATOM 0 HA ARG A 11 4.451 0.991 1.740 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.499 0.881 -0.628 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.046 1.701 -0.590 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.128 -0.206 -1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.463 -1.076 0.153 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.683 -1.964 -1.101 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.552 -0.546 -2.123 1.00 0.00 H new ATOM 0 HE ARG A 11 4.359 -2.853 -2.586 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.824 0.584 -2.997 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.877 0.704 -4.411 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.704 -2.693 -4.393 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.931 -1.134 -5.193 1.00 0.00 H new