USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 -1.539 6.239 -1.967 1.00 0.00 N ATOM 9 CA CYS A 2 -1.626 4.775 -1.735 1.00 0.00 C ATOM 10 C CYS A 2 -1.463 4.453 -0.243 1.00 0.00 C ATOM 11 O CYS A 2 -1.146 3.341 0.130 1.00 0.00 O ATOM 12 CB CYS A 2 -0.464 4.214 -2.539 1.00 0.00 C ATOM 13 SG CYS A 2 -1.096 3.326 -3.985 1.00 0.00 S ATOM 0 HA CYS A 2 -2.587 4.354 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.195 5.022 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.130 3.543 -1.919 1.00 0.00 H new ATOM 18 N CYS A 3 -1.681 5.417 0.614 1.00 0.00 N ATOM 19 CA CYS A 3 -1.542 5.163 2.076 1.00 0.00 C ATOM 20 C CYS A 3 -2.887 4.744 2.671 1.00 0.00 C ATOM 21 O CYS A 3 -2.999 3.732 3.332 1.00 0.00 O ATOM 22 CB CYS A 3 -1.085 6.497 2.666 1.00 0.00 C ATOM 23 SG CYS A 3 0.679 6.734 2.334 1.00 0.00 S ATOM 0 H CYS A 3 -1.949 6.369 0.363 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.838 4.359 2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.660 7.315 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.269 6.513 3.740 1.00 0.00 H new ATOM 0 HG CYS A 3 1.066 7.870 2.834 1.00 0.00 H new ATOM 28 N SER A 4 -3.903 5.527 2.445 1.00 0.00 N ATOM 29 CA SER A 4 -5.248 5.199 2.998 1.00 0.00 C ATOM 30 C SER A 4 -5.783 3.894 2.399 1.00 0.00 C ATOM 31 O SER A 4 -6.793 3.373 2.832 1.00 0.00 O ATOM 32 CB SER A 4 -6.117 6.378 2.588 1.00 0.00 C ATOM 33 OG SER A 4 -6.873 6.816 3.709 1.00 0.00 O ATOM 0 H SER A 4 -3.861 6.386 1.897 1.00 0.00 H new ATOM 0 HA SER A 4 -5.229 5.049 4.077 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.494 7.191 2.215 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.784 6.088 1.776 1.00 0.00 H new ATOM 0 HG SER A 4 -7.433 7.577 3.449 1.00 0.00 H new ATOM 39 N ASP A 5 -5.121 3.361 1.410 1.00 0.00 N ATOM 40 CA ASP A 5 -5.600 2.090 0.793 1.00 0.00 C ATOM 41 C ASP A 5 -5.085 0.889 1.588 1.00 0.00 C ATOM 42 O ASP A 5 -4.232 1.019 2.445 1.00 0.00 O ATOM 43 CB ASP A 5 -5.019 2.091 -0.621 1.00 0.00 C ATOM 44 CG ASP A 5 -5.226 3.467 -1.253 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.402 4.335 -1.019 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.207 3.631 -1.960 1.00 0.00 O ATOM 0 H ASP A 5 -4.270 3.749 1.002 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.688 2.019 0.784 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.957 1.849 -0.590 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.503 1.324 -1.226 1.00 0.00 H new ATOM 51 N VAL A 6 -5.595 -0.281 1.314 1.00 0.00 N ATOM 52 CA VAL A 6 -5.134 -1.488 2.057 1.00 0.00 C ATOM 53 C VAL A 6 -4.406 -2.443 1.109 1.00 0.00 C ATOM 54 O VAL A 6 -3.757 -3.378 1.532 1.00 0.00 O ATOM 55 CB VAL A 6 -6.411 -2.132 2.599 1.00 0.00 C ATOM 56 CG1 VAL A 6 -7.251 -2.665 1.438 1.00 0.00 C ATOM 57 CG2 VAL A 6 -6.044 -3.287 3.534 1.00 0.00 C ATOM 0 H VAL A 6 -6.311 -0.453 0.608 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.435 -1.242 2.856 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.985 -1.386 3.149 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.160 -3.123 1.827 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.515 -1.843 0.773 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.677 -3.409 0.885 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.954 -3.746 3.920 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.468 -4.031 2.984 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.448 -2.908 4.364 1.00 0.00 H new ATOM 67 N ARG A 7 -4.504 -2.210 -0.171 1.00 0.00 N ATOM 68 CA ARG A 7 -3.813 -3.100 -1.148 1.00 0.00 C ATOM 69 C ARG A 7 -2.553 -2.412 -1.679 1.00 0.00 C ATOM 70 O ARG A 7 -1.718 -3.025 -2.314 1.00 0.00 O ATOM 71 CB ARG A 7 -4.820 -3.305 -2.279 1.00 0.00 C ATOM 72 CG ARG A 7 -5.055 -1.974 -2.999 1.00 0.00 C ATOM 73 CD ARG A 7 -5.878 -2.214 -4.267 1.00 0.00 C ATOM 74 NE ARG A 7 -4.891 -2.676 -5.284 1.00 0.00 N ATOM 75 CZ ARG A 7 -4.124 -1.812 -5.895 1.00 0.00 C ATOM 76 NH1 ARG A 7 -4.208 -0.541 -5.610 1.00 0.00 N ATOM 77 NH2 ARG A 7 -3.269 -2.223 -6.789 1.00 0.00 N ATOM 0 H ARG A 7 -5.033 -1.441 -0.583 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.503 -4.045 -0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.447 -4.050 -2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.760 -3.686 -1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.577 -1.280 -2.340 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.101 -1.514 -3.255 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.652 -2.963 -4.099 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.381 -1.302 -4.590 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.814 -3.669 -5.504 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.874 -0.219 -4.908 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.607 0.130 -6.089 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.200 -3.216 -7.010 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.669 -1.551 -7.268 1.00 0.00 H new ATOM 91 N CYS A 8 -2.420 -1.139 -1.431 1.00 0.00 N ATOM 92 CA CYS A 8 -1.221 -0.401 -1.926 1.00 0.00 C ATOM 93 C CYS A 8 -0.564 0.385 -0.787 1.00 0.00 C ATOM 94 O CYS A 8 -0.165 1.520 -0.957 1.00 0.00 O ATOM 95 CB CYS A 8 -1.767 0.560 -2.983 1.00 0.00 C ATOM 96 SG CYS A 8 -0.395 1.446 -3.759 1.00 0.00 S ATOM 0 H CYS A 8 -3.090 -0.576 -0.907 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.461 -1.073 -2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.329 0.008 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.458 1.268 -2.524 1.00 0.00 H new ATOM 101 N ARG A 9 -0.442 -0.202 0.373 1.00 0.00 N ATOM 102 CA ARG A 9 0.193 0.532 1.506 1.00 0.00 C ATOM 103 C ARG A 9 1.668 0.139 1.635 1.00 0.00 C ATOM 104 O ARG A 9 2.422 0.753 2.362 1.00 0.00 O ATOM 105 CB ARG A 9 -0.612 0.128 2.754 1.00 0.00 C ATOM 106 CG ARG A 9 -0.105 -1.198 3.341 1.00 0.00 C ATOM 107 CD ARG A 9 -0.767 -2.373 2.618 1.00 0.00 C ATOM 108 NE ARG A 9 -0.821 -3.458 3.637 1.00 0.00 N ATOM 109 CZ ARG A 9 -1.386 -4.601 3.356 1.00 0.00 C ATOM 110 NH1 ARG A 9 -1.910 -4.803 2.178 1.00 0.00 N ATOM 111 NH2 ARG A 9 -1.425 -5.546 4.256 1.00 0.00 N ATOM 0 H ARG A 9 -0.752 -1.151 0.585 1.00 0.00 H new ATOM 0 HA ARG A 9 0.178 1.612 1.361 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.538 0.913 3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.666 0.034 2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.978 -1.260 3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.328 -1.243 4.407 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.764 -2.110 2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.190 -2.677 1.745 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.414 -3.307 4.560 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.879 -4.067 1.473 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.350 -5.697 1.962 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.015 -5.391 5.177 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.866 -6.440 4.038 1.00 0.00 H new ATOM 125 N TYR A 10 2.084 -0.881 0.936 1.00 0.00 N ATOM 126 CA TYR A 10 3.509 -1.311 1.023 1.00 0.00 C ATOM 127 C TYR A 10 4.432 -0.159 0.621 1.00 0.00 C ATOM 128 O TYR A 10 5.365 0.175 1.322 1.00 0.00 O ATOM 129 CB TYR A 10 3.634 -2.472 0.038 1.00 0.00 C ATOM 130 CG TYR A 10 3.033 -3.710 0.648 1.00 0.00 C ATOM 131 CD1 TYR A 10 3.637 -4.297 1.763 1.00 0.00 C ATOM 132 CD2 TYR A 10 1.874 -4.271 0.102 1.00 0.00 C ATOM 133 CE1 TYR A 10 3.086 -5.447 2.333 1.00 0.00 C ATOM 134 CE2 TYR A 10 1.321 -5.424 0.672 1.00 0.00 C ATOM 135 CZ TYR A 10 1.926 -6.012 1.789 1.00 0.00 C ATOM 136 OH TYR A 10 1.381 -7.146 2.353 1.00 0.00 O ATOM 0 H TYR A 10 1.500 -1.435 0.309 1.00 0.00 H new ATOM 0 HA TYR A 10 3.792 -1.605 2.034 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.125 -2.229 -0.895 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.682 -2.645 -0.206 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.531 -3.861 2.184 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.406 -3.815 -0.758 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.555 -5.901 3.194 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.428 -5.860 0.250 1.00 0.00 H new ATOM 0 HH TYR A 10 0.578 -7.406 1.855 1.00 0.00 H new ATOM 146 N ARG A 11 4.175 0.450 -0.502 1.00 0.00 N ATOM 147 CA ARG A 11 5.033 1.584 -0.951 1.00 0.00 C ATOM 148 C ARG A 11 4.843 2.784 -0.019 1.00 0.00 C ATOM 149 O ARG A 11 5.763 3.535 0.236 1.00 0.00 O ATOM 150 CB ARG A 11 4.543 1.914 -2.360 1.00 0.00 C ATOM 151 CG ARG A 11 5.099 0.887 -3.350 1.00 0.00 C ATOM 152 CD ARG A 11 3.953 0.308 -4.182 1.00 0.00 C ATOM 153 NE ARG A 11 3.895 -1.133 -3.806 1.00 0.00 N ATOM 154 CZ ARG A 11 2.956 -1.901 -4.294 1.00 0.00 C ATOM 155 NH1 ARG A 11 2.060 -1.409 -5.106 1.00 0.00 N ATOM 156 NH2 ARG A 11 2.914 -3.163 -3.966 1.00 0.00 N ATOM 0 H ARG A 11 3.407 0.212 -1.130 1.00 0.00 H new ATOM 0 HA ARG A 11 6.094 1.335 -0.938 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.453 1.908 -2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.864 2.917 -2.642 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.835 1.357 -4.002 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.612 0.089 -2.813 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.012 0.812 -3.962 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.139 0.431 -5.249 1.00 0.00 H new ATOM 0 HE ARG A 11 4.589 -1.521 -3.167 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.091 -0.422 -5.362 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.329 -2.011 -5.485 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.613 -3.548 -3.330 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.183 -3.764 -4.345 1.00 0.00 H new