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= 0.0504 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.882 4.931 -0.895 1.00 0.00 N ATOM 9 CA CYS A 2 -1.443 3.531 -0.627 1.00 0.00 C ATOM 10 C CYS A 2 -2.026 3.032 0.698 1.00 0.00 C ATOM 11 O CYS A 2 -2.211 1.848 0.897 1.00 0.00 O ATOM 12 CB CYS A 2 0.082 3.602 -0.549 1.00 0.00 C ATOM 13 SG CYS A 2 0.787 3.314 -2.190 1.00 0.00 S ATOM 0 HA CYS A 2 -1.781 2.840 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.392 4.578 -0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.455 2.858 0.154 1.00 0.00 H new ATOM 18 N CYS A 3 -2.315 3.921 1.608 1.00 0.00 N ATOM 19 CA CYS A 3 -2.884 3.486 2.912 1.00 0.00 C ATOM 20 C CYS A 3 -4.318 2.997 2.718 1.00 0.00 C ATOM 21 O CYS A 3 -4.806 2.159 3.450 1.00 0.00 O ATOM 22 CB CYS A 3 -2.851 4.731 3.799 1.00 0.00 C ATOM 23 SG CYS A 3 -1.190 4.933 4.490 1.00 0.00 S ATOM 0 H CYS A 3 -2.182 4.927 1.504 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.324 2.663 3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.125 5.612 3.219 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.582 4.638 4.602 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.159 5.992 5.243 1.00 0.00 H new ATOM 28 N SER A 4 -4.997 3.513 1.730 1.00 0.00 N ATOM 29 CA SER A 4 -6.399 3.074 1.484 1.00 0.00 C ATOM 30 C SER A 4 -6.454 2.148 0.268 1.00 0.00 C ATOM 31 O SER A 4 -7.499 1.926 -0.309 1.00 0.00 O ATOM 32 CB SER A 4 -7.176 4.359 1.216 1.00 0.00 C ATOM 33 OG SER A 4 -6.457 5.159 0.288 1.00 0.00 O ATOM 0 H SER A 4 -4.642 4.218 1.084 1.00 0.00 H new ATOM 0 HA SER A 4 -6.813 2.519 2.326 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.164 4.124 0.821 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.326 4.907 2.146 1.00 0.00 H new ATOM 0 HG SER A 4 -6.955 5.985 0.113 1.00 0.00 H new ATOM 39 N ASP A 5 -5.337 1.603 -0.127 1.00 0.00 N ATOM 40 CA ASP A 5 -5.332 0.689 -1.305 1.00 0.00 C ATOM 41 C ASP A 5 -4.956 -0.728 -0.864 1.00 0.00 C ATOM 42 O ASP A 5 -4.265 -0.907 0.120 1.00 0.00 O ATOM 43 CB ASP A 5 -4.273 1.261 -2.250 1.00 0.00 C ATOM 44 CG ASP A 5 -4.663 0.950 -3.696 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.599 1.564 -4.182 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.022 0.102 -4.293 1.00 0.00 O ATOM 0 H ASP A 5 -4.429 1.750 0.313 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.308 0.625 -1.786 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.187 2.338 -2.108 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.297 0.831 -2.024 1.00 0.00 H new ATOM 51 N PRO A 6 -5.429 -1.692 -1.606 1.00 0.00 N ATOM 52 CA PRO A 6 -5.144 -3.105 -1.287 1.00 0.00 C ATOM 53 C PRO A 6 -3.776 -3.493 -1.845 1.00 0.00 C ATOM 54 O PRO A 6 -3.085 -4.331 -1.303 1.00 0.00 O ATOM 55 CB PRO A 6 -6.258 -3.860 -2.002 1.00 0.00 C ATOM 56 CG PRO A 6 -6.688 -2.969 -3.129 1.00 0.00 C ATOM 57 CD PRO A 6 -6.262 -1.558 -2.801 1.00 0.00 C ATOM 0 HA PRO A 6 -5.115 -3.316 -0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.904 -4.821 -2.375 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.088 -4.067 -1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.236 -3.295 -4.066 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.769 -3.019 -3.262 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.705 -1.111 -3.624 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.124 -0.917 -2.614 1.00 0.00 H new ATOM 65 N ARG A 7 -3.380 -2.878 -2.926 1.00 0.00 N ATOM 66 CA ARG A 7 -2.053 -3.200 -3.524 1.00 0.00 C ATOM 67 C ARG A 7 -0.940 -2.583 -2.672 1.00 0.00 C ATOM 68 O ARG A 7 0.164 -3.085 -2.612 1.00 0.00 O ATOM 69 CB ARG A 7 -2.080 -2.567 -4.916 1.00 0.00 C ATOM 70 CG ARG A 7 -3.406 -2.898 -5.603 1.00 0.00 C ATOM 71 CD ARG A 7 -3.181 -3.040 -7.109 1.00 0.00 C ATOM 72 NE ARG A 7 -4.538 -3.262 -7.681 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.668 -3.706 -8.903 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.609 -3.942 -9.631 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.858 -3.915 -9.397 1.00 0.00 N ATOM 0 H ARG A 7 -3.918 -2.167 -3.421 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.865 -4.273 -3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.959 -1.487 -4.838 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.247 -2.939 -5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.817 -3.823 -5.197 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.135 -2.112 -5.406 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.719 -2.145 -7.525 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.517 -3.875 -7.332 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.366 -3.067 -7.119 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.679 -3.780 -9.246 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.713 -4.289 -10.585 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.685 -3.732 -8.829 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.961 -4.262 -10.351 1.00 0.00 H new ATOM 89 N CYS A 8 -1.234 -1.500 -2.006 1.00 0.00 N ATOM 90 CA CYS A 8 -0.208 -0.843 -1.146 1.00 0.00 C ATOM 91 C CYS A 8 -0.478 -1.178 0.323 1.00 0.00 C ATOM 92 O CYS A 8 -0.364 -0.342 1.197 1.00 0.00 O ATOM 93 CB CYS A 8 -0.396 0.648 -1.389 1.00 0.00 C ATOM 94 SG CYS A 8 1.043 1.312 -2.266 1.00 0.00 S ATOM 0 H CYS A 8 -2.144 -1.040 -2.020 1.00 0.00 H new ATOM 0 HA CYS A 8 0.806 -1.171 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.300 0.820 -1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.526 1.167 -0.439 1.00 0.00 H new ATOM 99 N ARG A 9 -0.852 -2.397 0.585 1.00 0.00 N ATOM 100 CA ARG A 9 -1.158 -2.825 1.984 1.00 0.00 C ATOM 101 C ARG A 9 -0.226 -2.152 2.998 1.00 0.00 C ATOM 102 O ARG A 9 -0.675 -1.538 3.946 1.00 0.00 O ATOM 103 CB ARG A 9 -0.954 -4.344 1.992 1.00 0.00 C ATOM 104 CG ARG A 9 0.363 -4.711 1.292 1.00 0.00 C ATOM 105 CD ARG A 9 0.120 -5.886 0.340 1.00 0.00 C ATOM 106 NE ARG A 9 1.301 -5.890 -0.577 1.00 0.00 N ATOM 107 CZ ARG A 9 2.136 -6.906 -0.625 1.00 0.00 C ATOM 108 NH1 ARG A 9 1.992 -7.947 0.155 1.00 0.00 N ATOM 109 NH2 ARG A 9 3.135 -6.869 -1.463 1.00 0.00 N ATOM 0 H ARG A 9 -0.961 -3.128 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.170 -2.541 2.272 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.942 -4.710 3.019 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.789 -4.832 1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.746 -3.853 0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.119 -4.977 2.031 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.040 -6.826 0.886 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.810 -5.759 -0.214 1.00 0.00 H new ATOM 0 HE ARG A 9 1.464 -5.084 -1.181 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.219 -7.983 0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.653 -8.722 0.098 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.261 -6.059 -2.071 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.790 -7.650 -1.511 1.00 0.00 H new ATOM 123 N TYR A 10 1.062 -2.271 2.829 1.00 0.00 N ATOM 124 CA TYR A 10 1.993 -1.645 3.812 1.00 0.00 C ATOM 125 C TYR A 10 2.985 -0.714 3.116 1.00 0.00 C ATOM 126 O TYR A 10 3.783 -0.057 3.753 1.00 0.00 O ATOM 127 CB TYR A 10 2.727 -2.818 4.449 1.00 0.00 C ATOM 128 CG TYR A 10 1.890 -3.383 5.570 1.00 0.00 C ATOM 129 CD1 TYR A 10 0.838 -4.257 5.279 1.00 0.00 C ATOM 130 CD2 TYR A 10 2.160 -3.029 6.897 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.055 -4.782 6.315 1.00 0.00 C ATOM 132 CE2 TYR A 10 1.378 -3.554 7.934 1.00 0.00 C ATOM 133 CZ TYR A 10 0.326 -4.430 7.643 1.00 0.00 C ATOM 134 OH TYR A 10 -0.445 -4.945 8.663 1.00 0.00 O ATOM 0 H TYR A 10 1.508 -2.770 2.060 1.00 0.00 H new ATOM 0 HA TYR A 10 1.461 -1.036 4.543 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.922 -3.588 3.702 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.694 -2.492 4.831 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.629 -4.527 4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.971 -2.352 7.121 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.757 -5.458 6.090 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.587 -3.283 8.958 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.123 -4.601 9.522 1.00 0.00 H new ATOM 144 N ARG A 11 2.945 -0.654 1.819 1.00 0.00 N ATOM 145 CA ARG A 11 3.893 0.237 1.085 1.00 0.00 C ATOM 146 C ARG A 11 3.374 1.680 1.061 1.00 0.00 C ATOM 147 O ARG A 11 3.487 2.370 0.067 1.00 0.00 O ATOM 148 CB ARG A 11 3.956 -0.332 -0.330 1.00 0.00 C ATOM 149 CG ARG A 11 4.407 -1.792 -0.270 1.00 0.00 C ATOM 150 CD ARG A 11 4.113 -2.469 -1.610 1.00 0.00 C ATOM 151 NE ARG A 11 4.849 -1.656 -2.618 1.00 0.00 N ATOM 152 CZ ARG A 11 4.943 -2.070 -3.855 1.00 0.00 C ATOM 153 NH1 ARG A 11 4.398 -3.202 -4.211 1.00 0.00 N ATOM 154 NH2 ARG A 11 5.586 -1.352 -4.735 1.00 0.00 N ATOM 0 H ARG A 11 2.299 -1.181 1.231 1.00 0.00 H new ATOM 0 HA ARG A 11 4.874 0.267 1.560 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.978 -0.261 -0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.649 0.250 -0.937 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.473 -1.846 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.887 -2.312 0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.453 -3.505 -1.613 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.043 -2.484 -1.819 1.00 0.00 H new ATOM 0 HE ARG A 11 5.281 -0.774 -2.343 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.898 -3.766 -3.524 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.473 -3.523 -5.176 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.015 -0.469 -4.458 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.660 -1.674 -5.700 1.00 0.00 H new