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 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 -1.909 5.000 -0.945 1.00 0.00 N ATOM 9 CA CYS A 2 -1.541 3.565 -0.779 1.00 0.00 C ATOM 10 C CYS A 2 -2.091 3.020 0.542 1.00 0.00 C ATOM 11 O CYS A 2 -2.372 1.846 0.671 1.00 0.00 O ATOM 12 CB CYS A 2 -0.012 3.551 -0.758 1.00 0.00 C ATOM 13 SG CYS A 2 0.622 3.350 -2.440 1.00 0.00 S ATOM 0 HA CYS A 2 -1.951 2.943 -1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.363 4.479 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.345 2.738 -0.126 1.00 0.00 H new ATOM 18 N CYS A 3 -2.236 3.863 1.527 1.00 0.00 N ATOM 19 CA CYS A 3 -2.758 3.395 2.843 1.00 0.00 C ATOM 20 C CYS A 3 -4.184 2.853 2.698 1.00 0.00 C ATOM 21 O CYS A 3 -4.573 1.922 3.375 1.00 0.00 O ATOM 22 CB CYS A 3 -2.745 4.636 3.735 1.00 0.00 C ATOM 23 SG CYS A 3 -1.080 4.880 4.404 1.00 0.00 S ATOM 0 H CYS A 3 -2.015 4.858 1.478 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.158 2.584 3.256 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.051 5.512 3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.462 4.520 4.548 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.067 5.937 5.161 1.00 0.00 H new ATOM 28 N SER A 4 -4.966 3.425 1.825 1.00 0.00 N ATOM 29 CA SER A 4 -6.365 2.938 1.647 1.00 0.00 C ATOM 30 C SER A 4 -6.449 2.012 0.429 1.00 0.00 C ATOM 31 O SER A 4 -7.522 1.668 -0.028 1.00 0.00 O ATOM 32 CB SER A 4 -7.196 4.197 1.422 1.00 0.00 C ATOM 33 OG SER A 4 -7.540 4.765 2.680 1.00 0.00 O ATOM 0 H SER A 4 -4.699 4.207 1.228 1.00 0.00 H new ATOM 0 HA SER A 4 -6.718 2.367 2.506 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.633 4.916 0.827 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.098 3.955 0.860 1.00 0.00 H new ATOM 0 HG SER A 4 -8.073 5.575 2.538 1.00 0.00 H new ATOM 39 N ASP A 5 -5.326 1.609 -0.096 1.00 0.00 N ATOM 40 CA ASP A 5 -5.332 0.706 -1.282 1.00 0.00 C ATOM 41 C ASP A 5 -4.967 -0.720 -0.860 1.00 0.00 C ATOM 42 O ASP A 5 -4.272 -0.917 0.118 1.00 0.00 O ATOM 43 CB ASP A 5 -4.261 1.281 -2.211 1.00 0.00 C ATOM 44 CG ASP A 5 -4.599 0.943 -3.664 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.706 1.245 -4.079 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.748 0.384 -4.336 1.00 0.00 O ATOM 0 H ASP A 5 -4.400 1.867 0.246 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.309 0.654 -1.763 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.199 2.362 -2.084 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.284 0.873 -1.951 1.00 0.00 H new ATOM 51 N PRO A 6 -5.447 -1.670 -1.616 1.00 0.00 N ATOM 52 CA PRO A 6 -5.165 -3.089 -1.318 1.00 0.00 C ATOM 53 C PRO A 6 -3.799 -3.473 -1.884 1.00 0.00 C ATOM 54 O PRO A 6 -3.080 -4.273 -1.321 1.00 0.00 O ATOM 55 CB PRO A 6 -6.279 -3.833 -2.043 1.00 0.00 C ATOM 56 CG PRO A 6 -6.712 -2.924 -3.156 1.00 0.00 C ATOM 57 CD PRO A 6 -6.286 -1.518 -2.806 1.00 0.00 C ATOM 0 HA PRO A 6 -5.136 -3.314 -0.252 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.925 -4.788 -2.432 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.108 -4.051 -1.370 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.261 -3.235 -4.098 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.793 -2.972 -3.288 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.733 -1.056 -3.624 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.148 -0.882 -2.605 1.00 0.00 H new ATOM 65 N ARG A 7 -3.438 -2.897 -2.998 1.00 0.00 N ATOM 66 CA ARG A 7 -2.117 -3.216 -3.613 1.00 0.00 C ATOM 67 C ARG A 7 -1.000 -2.516 -2.838 1.00 0.00 C ATOM 68 O ARG A 7 0.154 -2.887 -2.915 1.00 0.00 O ATOM 69 CB ARG A 7 -2.199 -2.663 -5.036 1.00 0.00 C ATOM 70 CG ARG A 7 -3.517 -3.096 -5.681 1.00 0.00 C ATOM 71 CD ARG A 7 -3.298 -3.329 -7.177 1.00 0.00 C ATOM 72 NE ARG A 7 -3.970 -2.182 -7.851 1.00 0.00 N ATOM 73 CZ ARG A 7 -3.625 -1.837 -9.064 1.00 0.00 C ATOM 74 NH1 ARG A 7 -2.697 -2.502 -9.698 1.00 0.00 N ATOM 75 NH2 ARG A 7 -4.213 -0.827 -9.644 1.00 0.00 N ATOM 0 H ARG A 7 -4.001 -2.218 -3.510 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.901 -4.284 -3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.131 -1.575 -5.018 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.357 -3.025 -5.627 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.883 -4.008 -5.209 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.278 -2.331 -5.528 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.236 -3.362 -7.420 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.727 -4.279 -7.495 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.702 -1.664 -7.364 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.239 -3.294 -9.247 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.431 -2.230 -10.644 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.940 -0.308 -9.151 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.946 -0.556 -10.590 1.00 0.00 H new ATOM 89 N CYS A 8 -1.339 -1.500 -2.095 1.00 0.00 N ATOM 90 CA CYS A 8 -0.305 -0.764 -1.315 1.00 0.00 C ATOM 91 C CYS A 8 -0.499 -1.008 0.182 1.00 0.00 C ATOM 92 O CYS A 8 -0.365 -0.110 0.990 1.00 0.00 O ATOM 93 CB CYS A 8 -0.550 0.701 -1.641 1.00 0.00 C ATOM 94 SG CYS A 8 0.822 1.351 -2.624 1.00 0.00 S ATOM 0 H CYS A 8 -2.290 -1.146 -1.994 1.00 0.00 H new ATOM 0 HA CYS A 8 0.707 -1.083 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.485 0.809 -2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.653 1.275 -0.720 1.00 0.00 H new ATOM 99 N ARG A 9 -0.823 -2.213 0.544 1.00 0.00 N ATOM 100 CA ARG A 9 -1.043 -2.551 1.985 1.00 0.00 C ATOM 101 C ARG A 9 -0.091 -1.764 2.897 1.00 0.00 C ATOM 102 O ARG A 9 -0.408 -0.679 3.344 1.00 0.00 O ATOM 103 CB ARG A 9 -0.776 -4.059 2.099 1.00 0.00 C ATOM 104 CG ARG A 9 0.353 -4.482 1.147 1.00 0.00 C ATOM 105 CD ARG A 9 -0.234 -5.324 0.013 1.00 0.00 C ATOM 106 NE ARG A 9 -0.763 -6.547 0.678 1.00 0.00 N ATOM 107 CZ ARG A 9 0.049 -7.509 1.027 1.00 0.00 C ATOM 108 NH1 ARG A 9 1.330 -7.406 0.798 1.00 0.00 N ATOM 109 NH2 ARG A 9 -0.422 -8.578 1.609 1.00 0.00 N ATOM 0 H ARG A 9 -0.948 -2.993 -0.101 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.053 -2.290 2.301 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.507 -4.309 3.125 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.684 -4.613 1.863 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.852 -3.602 0.742 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.106 -5.054 1.689 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.024 -4.786 -0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.526 -5.574 -0.727 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.763 -6.634 0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.702 -6.571 0.344 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.959 -8.160 1.073 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.422 -8.661 1.790 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.210 -9.330 1.882 1.00 0.00 H new ATOM 123 N TYR A 10 1.060 -2.303 3.192 1.00 0.00 N ATOM 124 CA TYR A 10 2.011 -1.584 4.091 1.00 0.00 C ATOM 125 C TYR A 10 2.924 -0.652 3.288 1.00 0.00 C ATOM 126 O TYR A 10 3.517 0.260 3.829 1.00 0.00 O ATOM 127 CB TYR A 10 2.828 -2.688 4.761 1.00 0.00 C ATOM 128 CG TYR A 10 2.080 -3.211 5.964 1.00 0.00 C ATOM 129 CD1 TYR A 10 0.831 -3.823 5.799 1.00 0.00 C ATOM 130 CD2 TYR A 10 2.636 -3.088 7.242 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.139 -4.311 6.913 1.00 0.00 C ATOM 132 CE2 TYR A 10 1.945 -3.578 8.356 1.00 0.00 C ATOM 133 CZ TYR A 10 0.697 -4.190 8.192 1.00 0.00 C ATOM 134 OH TYR A 10 0.016 -4.675 9.291 1.00 0.00 O ATOM 0 H TYR A 10 1.384 -3.208 2.851 1.00 0.00 H new ATOM 0 HA TYR A 10 1.491 -0.957 4.815 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.013 -3.497 4.055 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.801 -2.301 5.065 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.402 -3.918 4.812 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.599 -2.615 7.369 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.825 -4.781 6.787 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.375 -3.484 9.342 1.00 0.00 H new ATOM 0 HH TYR A 10 0.543 -4.512 10.101 1.00 0.00 H new ATOM 144 N ARG A 11 3.045 -0.868 2.009 1.00 0.00 N ATOM 145 CA ARG A 11 3.928 0.016 1.191 1.00 0.00 C ATOM 146 C ARG A 11 3.252 1.371 0.953 1.00 0.00 C ATOM 147 O ARG A 11 3.110 1.817 -0.168 1.00 0.00 O ATOM 148 CB ARG A 11 4.146 -0.729 -0.129 1.00 0.00 C ATOM 149 CG ARG A 11 2.806 -1.207 -0.683 1.00 0.00 C ATOM 150 CD ARG A 11 2.746 -2.735 -0.630 1.00 0.00 C ATOM 151 NE ARG A 11 3.988 -3.198 -1.312 1.00 0.00 N ATOM 152 CZ ARG A 11 4.033 -3.294 -2.615 1.00 0.00 C ATOM 153 NH1 ARG A 11 3.003 -2.941 -3.339 1.00 0.00 N ATOM 154 NH2 ARG A 11 5.115 -3.734 -3.197 1.00 0.00 N ATOM 0 H ARG A 11 2.575 -1.613 1.495 1.00 0.00 H new ATOM 0 HA ARG A 11 4.875 0.223 1.690 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.635 -0.074 -0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.809 -1.580 0.029 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.988 -0.780 -0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.682 -0.863 -1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.705 -3.092 0.399 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.856 -3.112 -1.134 1.00 0.00 H new ATOM 0 HE ARG A 11 4.809 -3.442 -0.758 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.159 -2.589 -2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.044 -3.018 -4.355 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.923 -4.002 -2.635 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.153 -3.810 -4.213 1.00 0.00 H new