USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 6 SER OG : rot -97:sc= 1.57 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -179:sc= -0.0125 (180deg=-0.0126) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.257 6.165 -4.814 1.00 0.00 N ATOM 72 CA GLU A 5 -3.536 6.861 -4.734 1.00 0.00 C ATOM 73 C GLU A 5 -4.666 5.888 -4.370 1.00 0.00 C ATOM 74 O GLU A 5 -5.621 6.283 -3.705 1.00 0.00 O ATOM 75 CB GLU A 5 -3.798 7.665 -6.018 1.00 0.00 C ATOM 76 CG GLU A 5 -4.232 6.822 -7.230 1.00 0.00 C ATOM 77 CD GLU A 5 -5.723 6.478 -7.257 1.00 0.00 C ATOM 78 OE1 GLU A 5 -6.511 7.209 -6.619 1.00 0.00 O ATOM 79 OE2 GLU A 5 -6.054 5.484 -7.937 1.00 0.00 O ATOM 0 HA GLU A 5 -3.499 7.590 -3.925 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.570 8.407 -5.814 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.892 8.211 -6.279 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.979 7.362 -8.142 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.657 5.896 -7.238 1.00 0.00 H new ATOM 86 N SER A 6 -4.543 4.615 -4.778 1.00 0.00 N ATOM 87 CA SER A 6 -5.431 3.537 -4.365 1.00 0.00 C ATOM 88 C SER A 6 -4.679 2.206 -4.384 1.00 0.00 C ATOM 89 O SER A 6 -3.610 2.096 -4.985 1.00 0.00 O ATOM 90 CB SER A 6 -6.663 3.471 -5.276 1.00 0.00 C ATOM 91 OG SER A 6 -6.300 3.062 -6.579 1.00 0.00 O ATOM 0 H SER A 6 -3.808 4.309 -5.415 1.00 0.00 H new ATOM 0 HA SER A 6 -5.772 3.735 -3.349 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.391 2.775 -4.861 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.144 4.448 -5.317 1.00 0.00 H new ATOM 0 HG SER A 6 -6.203 3.850 -7.154 1.00 0.00 H new ATOM 97 N VAL A 7 -5.267 1.186 -3.749 1.00 0.00 N ATOM 98 CA VAL A 7 -4.754 -0.178 -3.773 1.00 0.00 C ATOM 99 C VAL A 7 -4.790 -0.749 -5.195 1.00 0.00 C ATOM 100 O VAL A 7 -3.887 -1.488 -5.577 1.00 0.00 O ATOM 101 CB VAL A 7 -5.510 -1.072 -2.771 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.325 -0.552 -1.339 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.008 -1.208 -3.078 1.00 0.00 C ATOM 0 H VAL A 7 -6.120 1.291 -3.200 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.711 -0.158 -3.458 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.074 -2.066 -2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.866 -1.196 -0.645 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.265 -0.555 -1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.713 0.464 -1.268 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.475 -1.851 -2.332 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.475 -0.224 -3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.138 -1.646 -4.068 1.00 0.00 H new ATOM 113 N ALA A 8 -5.813 -0.390 -5.982 1.00 0.00 N ATOM 114 CA ALA A 8 -5.948 -0.805 -7.372 1.00 0.00 C ATOM 115 C ALA A 8 -4.817 -0.218 -8.217 1.00 0.00 C ATOM 116 O ALA A 8 -4.165 -0.944 -8.967 1.00 0.00 O ATOM 117 CB ALA A 8 -7.316 -0.373 -7.905 1.00 0.00 C ATOM 0 H ALA A 8 -6.577 0.205 -5.660 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.878 -1.891 -7.433 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.416 -0.684 -8.945 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.102 -0.838 -7.310 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.406 0.711 -7.840 1.00 0.00 H new ATOM 123 N ALA A 9 -4.572 1.091 -8.077 1.00 0.00 N ATOM 124 CA ALA A 9 -3.478 1.770 -8.755 1.00 0.00 C ATOM 125 C ALA A 9 -2.134 1.147 -8.378 1.00 0.00 C ATOM 126 O ALA A 9 -1.304 0.922 -9.255 1.00 0.00 O ATOM 127 CB ALA A 9 -3.506 3.263 -8.431 1.00 0.00 C ATOM 0 H ALA A 9 -5.133 1.705 -7.486 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.605 1.650 -9.831 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.683 3.762 -8.943 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.452 3.690 -8.763 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.402 3.404 -7.355 1.00 0.00 H new ATOM 133 N LEU A 10 -1.927 0.851 -7.088 1.00 0.00 N ATOM 134 CA LEU A 10 -0.694 0.250 -6.601 1.00 0.00 C ATOM 135 C LEU A 10 -0.500 -1.149 -7.194 1.00 0.00 C ATOM 136 O LEU A 10 0.598 -1.480 -7.634 1.00 0.00 O ATOM 137 CB LEU A 10 -0.693 0.235 -5.066 1.00 0.00 C ATOM 138 CG LEU A 10 0.588 -0.358 -4.461 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.838 0.411 -4.905 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.460 -0.366 -2.935 1.00 0.00 C ATOM 0 H LEU A 10 -2.616 1.025 -6.357 1.00 0.00 H new ATOM 0 HA LEU A 10 0.154 0.851 -6.929 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.820 1.254 -4.700 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.551 -0.339 -4.715 1.00 0.00 H new ATOM 0 HG LEU A 10 0.707 -1.379 -4.823 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.722 -0.041 -4.455 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.923 0.371 -5.991 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.759 1.450 -4.585 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.365 -0.786 -2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.322 0.654 -2.576 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.398 -0.972 -2.645 1.00 0.00 H new ATOM 152 N ARG A 11 -1.567 -1.958 -7.218 1.00 0.00 N ATOM 153 CA ARG A 11 -1.575 -3.305 -7.776 1.00 0.00 C ATOM 154 C ARG A 11 -1.164 -3.290 -9.249 1.00 0.00 C ATOM 155 O ARG A 11 -0.305 -4.072 -9.653 1.00 0.00 O ATOM 156 CB ARG A 11 -2.965 -3.921 -7.573 1.00 0.00 C ATOM 157 CG ARG A 11 -3.012 -5.389 -8.008 1.00 0.00 C ATOM 158 CD ARG A 11 -4.391 -5.998 -7.746 1.00 0.00 C ATOM 159 NE ARG A 11 -4.716 -5.997 -6.314 1.00 0.00 N ATOM 160 CZ ARG A 11 -5.911 -6.325 -5.798 1.00 0.00 C ATOM 161 NH1 ARG A 11 -6.919 -6.716 -6.591 1.00 0.00 N ATOM 162 NH2 ARG A 11 -6.099 -6.260 -4.473 1.00 0.00 N ATOM 0 H ARG A 11 -2.472 -1.680 -6.837 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.842 -3.922 -7.256 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.245 -3.845 -6.522 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.700 -3.351 -8.141 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.773 -5.465 -9.069 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.253 -5.956 -7.469 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.148 -5.436 -8.292 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.417 -7.019 -8.125 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.979 -5.727 -5.663 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.783 -6.767 -7.601 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.822 -6.962 -6.185 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.337 -5.963 -3.864 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.004 -6.508 -4.074 1.00 0.00 H new ATOM 176 N ARG A 12 -1.753 -2.390 -10.045 1.00 0.00 N ATOM 177 CA ARG A 12 -1.360 -2.206 -11.435 1.00 0.00 C ATOM 178 C ARG A 12 0.109 -1.781 -11.522 1.00 0.00 C ATOM 179 O ARG A 12 0.874 -2.367 -12.282 1.00 0.00 O ATOM 180 CB ARG A 12 -2.287 -1.184 -12.114 1.00 0.00 C ATOM 181 CG ARG A 12 -1.819 -0.754 -13.515 1.00 0.00 C ATOM 182 CD ARG A 12 -1.697 -1.923 -14.502 1.00 0.00 C ATOM 183 NE ARG A 12 -1.078 -1.490 -15.761 1.00 0.00 N ATOM 184 CZ ARG A 12 -1.699 -0.846 -16.762 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.003 -0.541 -16.688 1.00 0.00 N ATOM 186 NH2 ARG A 12 -1.000 -0.503 -17.852 1.00 0.00 N ATOM 0 H ARG A 12 -2.509 -1.776 -9.741 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.460 -3.153 -11.965 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.287 -1.610 -12.190 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.364 -0.301 -11.480 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.520 -0.022 -13.915 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.853 -0.257 -13.431 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.101 -2.719 -14.055 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.685 -2.338 -14.703 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.087 -1.697 -15.886 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.541 -0.799 -15.861 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.457 -0.051 -17.459 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.008 -0.731 -17.914 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.460 -0.013 -18.620 1.00 0.00 H new ATOM 200 N CYS A 13 0.492 -0.755 -10.754 1.00 0.00 N ATOM 201 CA CYS A 13 1.808 -0.134 -10.793 1.00 0.00 C ATOM 202 C CYS A 13 2.933 -1.139 -10.533 1.00 0.00 C ATOM 203 O CYS A 13 3.904 -1.165 -11.288 1.00 0.00 O ATOM 204 CB CYS A 13 1.827 1.038 -9.807 1.00 0.00 C ATOM 205 SG CYS A 13 3.400 1.910 -9.587 1.00 0.00 S ATOM 0 H CYS A 13 -0.129 -0.325 -10.069 1.00 0.00 H new ATOM 0 HA CYS A 13 1.995 0.246 -11.797 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.081 1.764 -10.131 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.508 0.666 -8.833 1.00 0.00 H new ATOM 0 HG CYS A 13 3.246 2.871 -8.725 1.00 0.00 H new ATOM 210 N MET A 14 2.812 -1.968 -9.486 1.00 0.00 N ATOM 211 CA MET A 14 3.842 -2.945 -9.144 1.00 0.00 C ATOM 212 C MET A 14 4.034 -3.989 -10.251 1.00 0.00 C ATOM 213 O MET A 14 5.157 -4.441 -10.467 1.00 0.00 O ATOM 214 CB MET A 14 3.585 -3.580 -7.767 1.00 0.00 C ATOM 215 CG MET A 14 2.354 -4.491 -7.716 1.00 0.00 C ATOM 216 SD MET A 14 2.126 -5.416 -6.173 1.00 0.00 S ATOM 217 CE MET A 14 1.657 -4.082 -5.044 1.00 0.00 C ATOM 0 H MET A 14 2.005 -1.977 -8.862 1.00 0.00 H new ATOM 0 HA MET A 14 4.787 -2.408 -9.067 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.463 -4.157 -7.476 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.467 -2.786 -7.030 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.466 -3.882 -7.888 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.417 -5.203 -8.539 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.499 -4.489 -4.045 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.452 -3.337 -5.011 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.737 -3.615 -5.395 1.00 0.00 H new