USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 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 134 SER OG : rot 180:sc= 0 USER MOD Single : A 140 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 6.642 -18.874 -7.181 1.00 0.00 N ATOM 125 CA LEU A 132 7.084 -20.104 -6.536 1.00 0.00 C ATOM 126 C LEU A 132 8.485 -19.934 -5.960 1.00 0.00 C ATOM 127 O LEU A 132 8.703 -20.126 -4.764 1.00 0.00 O ATOM 128 CB LEU A 132 7.082 -21.253 -7.547 1.00 0.00 C ATOM 129 CG LEU A 132 7.106 -22.588 -6.802 1.00 0.00 C ATOM 130 CD1 LEU A 132 5.673 -23.046 -6.525 1.00 0.00 C ATOM 131 CD2 LEU A 132 7.818 -23.637 -7.659 1.00 0.00 C ATOM 0 HA LEU A 132 6.395 -20.333 -5.723 1.00 0.00 H new ATOM 0 HB2 LEU A 132 6.196 -21.193 -8.180 1.00 0.00 H new ATOM 0 HB3 LEU A 132 7.949 -21.175 -8.204 1.00 0.00 H new ATOM 0 HG LEU A 132 7.637 -22.466 -5.858 1.00 0.00 H new ATOM 0 HD11 LEU A 132 5.691 -23.998 -5.994 1.00 0.00 H new ATOM 0 HD12 LEU A 132 5.164 -22.300 -5.915 1.00 0.00 H new ATOM 0 HD13 LEU A 132 5.141 -23.167 -7.469 1.00 0.00 H new ATOM 0 HD21 LEU A 132 7.836 -24.589 -7.129 1.00 0.00 H new ATOM 0 HD22 LEU A 132 7.287 -23.757 -8.603 1.00 0.00 H new ATOM 0 HD23 LEU A 132 8.840 -23.313 -7.857 1.00 0.00 H new ATOM 143 N GLY A 133 9.433 -19.572 -6.820 1.00 0.00 N ATOM 144 CA GLY A 133 10.812 -19.378 -6.383 1.00 0.00 C ATOM 145 C GLY A 133 10.907 -18.248 -5.366 1.00 0.00 C ATOM 146 O GLY A 133 11.770 -18.262 -4.488 1.00 0.00 O ATOM 0 H GLY A 133 9.274 -19.408 -7.814 1.00 0.00 H new ATOM 0 HA2 GLY A 133 11.192 -20.301 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 133 11.442 -19.152 -7.243 1.00 0.00 H new ATOM 150 N SER A 134 10.014 -17.271 -5.488 1.00 0.00 N ATOM 151 CA SER A 134 10.007 -16.136 -4.573 1.00 0.00 C ATOM 152 C SER A 134 9.624 -16.585 -3.166 1.00 0.00 C ATOM 153 O SER A 134 9.957 -15.926 -2.181 1.00 0.00 O ATOM 154 CB SER A 134 9.018 -15.079 -5.059 1.00 0.00 C ATOM 155 OG SER A 134 9.531 -13.785 -4.768 1.00 0.00 O ATOM 0 H SER A 134 9.291 -17.242 -6.207 1.00 0.00 H new ATOM 0 HA SER A 134 11.010 -15.709 -4.546 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.853 -15.185 -6.131 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.052 -15.217 -4.573 1.00 0.00 H new ATOM 0 HG SER A 134 8.899 -13.105 -5.080 1.00 0.00 H new ATOM 161 N LEU A 135 8.920 -17.710 -3.080 1.00 0.00 N ATOM 162 CA LEU A 135 8.496 -18.238 -1.789 1.00 0.00 C ATOM 163 C LEU A 135 9.709 -18.670 -0.968 1.00 0.00 C ATOM 164 O LEU A 135 9.817 -18.341 0.214 1.00 0.00 O ATOM 165 CB LEU A 135 7.559 -19.433 -1.997 1.00 0.00 C ATOM 166 CG LEU A 135 6.998 -19.911 -0.651 1.00 0.00 C ATOM 167 CD1 LEU A 135 6.135 -18.815 -0.020 1.00 0.00 C ATOM 168 CD2 LEU A 135 6.142 -21.159 -0.876 1.00 0.00 C ATOM 0 H LEU A 135 8.633 -18.270 -3.883 1.00 0.00 H new ATOM 0 HA LEU A 135 7.966 -17.454 -1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 135 6.741 -19.151 -2.660 1.00 0.00 H new ATOM 0 HB3 LEU A 135 8.098 -20.246 -2.483 1.00 0.00 H new ATOM 0 HG LEU A 135 7.827 -20.142 0.018 1.00 0.00 H new ATOM 0 HD11 LEU A 135 5.742 -19.165 0.935 1.00 0.00 H new ATOM 0 HD12 LEU A 135 6.741 -17.923 0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 135 5.307 -18.575 -0.687 1.00 0.00 H new ATOM 0 HD21 LEU A 135 5.741 -21.502 0.078 1.00 0.00 H new ATOM 0 HD22 LEU A 135 5.320 -20.919 -1.550 1.00 0.00 H new ATOM 0 HD23 LEU A 135 6.755 -21.946 -1.316 1.00 0.00 H new ATOM 180 N LEU A 136 10.615 -19.406 -1.602 1.00 0.00 N ATOM 181 CA LEU A 136 11.814 -19.876 -0.919 1.00 0.00 C ATOM 182 C LEU A 136 12.691 -18.698 -0.505 1.00 0.00 C ATOM 183 O LEU A 136 13.230 -18.672 0.603 1.00 0.00 O ATOM 184 CB LEU A 136 12.607 -20.807 -1.838 1.00 0.00 C ATOM 185 CG LEU A 136 12.946 -22.098 -1.091 1.00 0.00 C ATOM 186 CD1 LEU A 136 13.765 -23.016 -1.999 1.00 0.00 C ATOM 187 CD2 LEU A 136 13.760 -21.763 0.162 1.00 0.00 C ATOM 0 H LEU A 136 10.543 -19.688 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 136 11.511 -20.420 -0.025 1.00 0.00 H new ATOM 0 HB2 LEU A 136 12.026 -21.034 -2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.522 -20.315 -2.169 1.00 0.00 H new ATOM 0 HG LEU A 136 12.024 -22.602 -0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 136 14.006 -23.935 -1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 136 13.187 -23.255 -2.891 1.00 0.00 H new ATOM 0 HD13 LEU A 136 14.687 -22.513 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 136 14.002 -22.682 0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 136 14.682 -21.258 -0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 136 13.177 -21.110 0.811 1.00 0.00 H new ATOM 199 N ILE A 137 12.829 -17.726 -1.401 1.00 0.00 N ATOM 200 CA ILE A 137 13.644 -16.550 -1.118 1.00 0.00 C ATOM 201 C ILE A 137 12.998 -15.701 -0.028 1.00 0.00 C ATOM 202 O ILE A 137 13.690 -15.080 0.780 1.00 0.00 O ATOM 203 CB ILE A 137 13.813 -15.713 -2.387 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.667 -16.485 -3.395 1.00 0.00 C ATOM 205 CG2 ILE A 137 14.502 -14.393 -2.041 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.570 -15.816 -4.767 1.00 0.00 C ATOM 0 H ILE A 137 12.391 -17.729 -2.322 1.00 0.00 H new ATOM 0 HA ILE A 137 14.622 -16.884 -0.771 1.00 0.00 H new ATOM 0 HB ILE A 137 12.834 -15.508 -2.820 1.00 0.00 H new ATOM 0 HG12 ILE A 137 15.705 -16.510 -3.064 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.328 -17.519 -3.458 1.00 0.00 H new ATOM 0 HG21 ILE A 137 14.622 -13.797 -2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 137 13.895 -13.843 -1.322 1.00 0.00 H new ATOM 0 HG23 ILE A 137 15.481 -14.596 -1.608 1.00 0.00 H new ATOM 0 HD11 ILE A 137 15.179 -16.367 -5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 137 13.532 -15.814 -5.098 1.00 0.00 H new ATOM 0 HD13 ILE A 137 14.931 -14.790 -4.698 1.00 0.00 H new ATOM 218 N ALA A 138 11.669 -15.679 -0.011 1.00 0.00 N ATOM 219 CA ALA A 138 10.939 -14.901 0.984 1.00 0.00 C ATOM 220 C ALA A 138 11.357 -15.310 2.393 1.00 0.00 C ATOM 221 O ALA A 138 11.164 -14.560 3.350 1.00 0.00 O ATOM 222 CB ALA A 138 9.435 -15.115 0.812 1.00 0.00 C ATOM 0 H ALA A 138 11.079 -16.187 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 138 11.174 -13.846 0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.897 -14.531 1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.134 -14.795 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.201 -16.172 0.940 1.00 0.00 H new ATOM 228 N GLY A 139 11.929 -16.504 2.514 1.00 0.00 N ATOM 229 CA GLY A 139 12.368 -17.001 3.812 1.00 0.00 C ATOM 230 C GLY A 139 13.672 -16.335 4.238 1.00 0.00 C ATOM 231 O GLY A 139 14.013 -16.314 5.420 1.00 0.00 O ATOM 0 H GLY A 139 12.098 -17.141 1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.597 -16.810 4.558 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.505 -18.081 3.765 1.00 0.00 H new ATOM 235 N CYS A 140 14.399 -15.793 3.265 1.00 0.00 N ATOM 236 CA CYS A 140 15.665 -15.128 3.551 1.00 0.00 C ATOM 237 C CYS A 140 15.435 -13.873 4.385 1.00 0.00 C ATOM 238 O CYS A 140 15.989 -13.731 5.475 1.00 0.00 O ATOM 239 CB CYS A 140 16.364 -14.755 2.242 1.00 0.00 C ATOM 240 SG CYS A 140 18.030 -14.147 2.601 1.00 0.00 S ATOM 0 H CYS A 140 14.136 -15.801 2.280 1.00 0.00 H new ATOM 0 HA CYS A 140 16.296 -15.814 4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 140 16.416 -15.623 1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 140 15.792 -13.991 1.716 1.00 0.00 H new ATOM 0 HG CYS A 140 18.626 -13.832 1.489 1.00 0.00 H new ATOM 246 N ILE A 141 14.616 -12.965 3.866 1.00 0.00 N ATOM 247 CA ILE A 141 14.320 -11.724 4.572 1.00 0.00 C ATOM 248 C ILE A 141 13.589 -12.012 5.879 1.00 0.00 C ATOM 249 O ILE A 141 13.665 -11.231 6.829 1.00 0.00 O ATOM 250 CB ILE A 141 13.460 -10.815 3.694 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.380 -11.649 3.002 1.00 0.00 C ATOM 252 CG2 ILE A 141 14.339 -10.145 2.636 1.00 0.00 C ATOM 253 CD1 ILE A 141 11.271 -10.726 2.492 1.00 0.00 C ATOM 0 H ILE A 141 14.148 -13.064 2.965 1.00 0.00 H new ATOM 0 HA ILE A 141 15.262 -11.224 4.798 1.00 0.00 H new ATOM 0 HB ILE A 141 12.991 -10.051 4.314 1.00 0.00 H new ATOM 0 HG12 ILE A 141 12.813 -12.208 2.172 1.00 0.00 H new ATOM 0 HG13 ILE A 141 11.968 -12.380 3.698 1.00 0.00 H new ATOM 0 HG21 ILE A 141 13.725 -9.497 2.010 1.00 0.00 H new ATOM 0 HG22 ILE A 141 15.110 -9.551 3.127 1.00 0.00 H new ATOM 0 HG23 ILE A 141 14.809 -10.909 2.016 1.00 0.00 H new ATOM 0 HD11 ILE A 141 10.501 -11.320 1.999 1.00 0.00 H new ATOM 0 HD12 ILE A 141 10.831 -10.187 3.331 1.00 0.00 H new ATOM 0 HD13 ILE A 141 11.689 -10.013 1.782 1.00 0.00 H new