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 8.807 -21.674 -7.776 1.00 0.00 N ATOM 125 CA LEU A 132 8.352 -21.233 -6.463 1.00 0.00 C ATOM 126 C LEU A 132 9.474 -20.514 -5.720 1.00 0.00 C ATOM 127 O LEU A 132 9.224 -19.733 -4.802 1.00 0.00 O ATOM 128 CB LEU A 132 7.882 -22.435 -5.642 1.00 0.00 C ATOM 129 CG LEU A 132 6.456 -22.191 -5.147 1.00 0.00 C ATOM 130 CD1 LEU A 132 5.496 -22.182 -6.337 1.00 0.00 C ATOM 131 CD2 LEU A 132 6.055 -23.306 -4.178 1.00 0.00 C ATOM 0 HA LEU A 132 7.522 -20.541 -6.601 1.00 0.00 H new ATOM 0 HB2 LEU A 132 7.917 -23.339 -6.249 1.00 0.00 H new ATOM 0 HB3 LEU A 132 8.550 -22.593 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 132 6.409 -21.229 -4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 132 4.480 -22.008 -5.983 1.00 0.00 H new ATOM 0 HD12 LEU A 132 5.781 -21.389 -7.028 1.00 0.00 H new ATOM 0 HD13 LEU A 132 5.542 -23.143 -6.849 1.00 0.00 H new ATOM 0 HD21 LEU A 132 5.039 -23.133 -3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 132 6.102 -24.267 -4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 132 6.738 -23.313 -3.329 1.00 0.00 H new ATOM 143 N GLY A 133 10.712 -20.783 -6.124 1.00 0.00 N ATOM 144 CA GLY A 133 11.865 -20.156 -5.490 1.00 0.00 C ATOM 145 C GLY A 133 11.612 -18.672 -5.244 1.00 0.00 C ATOM 146 O GLY A 133 12.261 -18.054 -4.402 1.00 0.00 O ATOM 0 H GLY A 133 10.941 -21.426 -6.882 1.00 0.00 H new ATOM 0 HA2 GLY A 133 12.080 -20.654 -4.544 1.00 0.00 H new ATOM 0 HA3 GLY A 133 12.744 -20.279 -6.122 1.00 0.00 H new ATOM 150 N SER A 134 10.664 -18.109 -5.984 1.00 0.00 N ATOM 151 CA SER A 134 10.332 -16.696 -5.838 1.00 0.00 C ATOM 152 C SER A 134 9.706 -16.430 -4.472 1.00 0.00 C ATOM 153 O SER A 134 10.248 -15.674 -3.667 1.00 0.00 O ATOM 154 CB SER A 134 9.361 -16.271 -6.938 1.00 0.00 C ATOM 155 OG SER A 134 9.256 -14.852 -6.950 1.00 0.00 O ATOM 0 H SER A 134 10.115 -18.605 -6.686 1.00 0.00 H new ATOM 0 HA SER A 134 11.251 -16.116 -5.922 1.00 0.00 H new ATOM 0 HB2 SER A 134 9.711 -16.629 -7.906 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.382 -16.718 -6.767 1.00 0.00 H new ATOM 0 HG SER A 134 8.635 -14.576 -7.656 1.00 0.00 H new ATOM 161 N LEU A 135 8.564 -17.059 -4.220 1.00 0.00 N ATOM 162 CA LEU A 135 7.872 -16.884 -2.947 1.00 0.00 C ATOM 163 C LEU A 135 8.698 -17.465 -1.804 1.00 0.00 C ATOM 164 O LEU A 135 8.558 -17.054 -0.652 1.00 0.00 O ATOM 165 CB LEU A 135 6.507 -17.573 -2.995 1.00 0.00 C ATOM 166 CG LEU A 135 5.697 -17.021 -4.171 1.00 0.00 C ATOM 167 CD1 LEU A 135 5.375 -18.156 -5.146 1.00 0.00 C ATOM 168 CD2 LEU A 135 4.394 -16.413 -3.649 1.00 0.00 C ATOM 0 H LEU A 135 8.100 -17.690 -4.874 1.00 0.00 H new ATOM 0 HA LEU A 135 7.734 -15.817 -2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 135 6.635 -18.650 -3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 135 5.971 -17.407 -2.061 1.00 0.00 H new ATOM 0 HG LEU A 135 6.277 -16.254 -4.685 1.00 0.00 H new ATOM 0 HD11 LEU A 135 4.798 -17.764 -5.984 1.00 0.00 H new ATOM 0 HD12 LEU A 135 6.303 -18.591 -5.517 1.00 0.00 H new ATOM 0 HD13 LEU A 135 4.794 -18.923 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 135 3.816 -16.019 -4.485 1.00 0.00 H new ATOM 0 HD22 LEU A 135 3.814 -17.180 -3.136 1.00 0.00 H new ATOM 0 HD23 LEU A 135 4.622 -15.605 -2.953 1.00 0.00 H new ATOM 180 N LEU A 136 9.559 -18.424 -2.131 1.00 0.00 N ATOM 181 CA LEU A 136 10.402 -19.055 -1.122 1.00 0.00 C ATOM 182 C LEU A 136 11.370 -18.040 -0.522 1.00 0.00 C ATOM 183 O LEU A 136 11.900 -18.245 0.570 1.00 0.00 O ATOM 184 CB LEU A 136 11.190 -20.207 -1.748 1.00 0.00 C ATOM 185 CG LEU A 136 11.711 -21.129 -0.643 1.00 0.00 C ATOM 186 CD1 LEU A 136 10.787 -22.341 -0.512 1.00 0.00 C ATOM 187 CD2 LEU A 136 13.123 -21.601 -0.999 1.00 0.00 C ATOM 0 H LEU A 136 9.691 -18.779 -3.078 1.00 0.00 H new ATOM 0 HA LEU A 136 9.762 -19.441 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 136 10.554 -20.767 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 136 12.023 -19.816 -2.333 1.00 0.00 H new ATOM 0 HG LEU A 136 11.735 -20.587 0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 136 11.158 -22.998 0.275 1.00 0.00 H new ATOM 0 HD12 LEU A 136 9.781 -22.006 -0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 136 10.763 -22.884 -1.457 1.00 0.00 H new ATOM 0 HD21 LEU A 136 13.496 -22.258 -0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 136 13.098 -22.144 -1.944 1.00 0.00 H new ATOM 0 HD23 LEU A 136 13.782 -20.738 -1.094 1.00 0.00 H new ATOM 199 N ILE A 137 11.595 -16.947 -1.243 1.00 0.00 N ATOM 200 CA ILE A 137 12.502 -15.907 -0.771 1.00 0.00 C ATOM 201 C ILE A 137 11.921 -15.204 0.451 1.00 0.00 C ATOM 202 O ILE A 137 12.650 -14.589 1.230 1.00 0.00 O ATOM 203 CB ILE A 137 12.747 -14.884 -1.882 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.072 -14.163 -1.627 1.00 0.00 C ATOM 205 CG2 ILE A 137 11.608 -13.864 -1.897 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.262 -13.058 -2.667 1.00 0.00 C ATOM 0 H ILE A 137 11.166 -16.759 -2.149 1.00 0.00 H new ATOM 0 HA ILE A 137 13.447 -16.374 -0.493 1.00 0.00 H new ATOM 0 HB ILE A 137 12.789 -15.396 -2.844 1.00 0.00 H new ATOM 0 HG12 ILE A 137 14.079 -13.737 -0.624 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.899 -14.871 -1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 137 11.783 -13.135 -2.689 1.00 0.00 H new ATOM 0 HG22 ILE A 137 10.663 -14.376 -2.078 1.00 0.00 H new ATOM 0 HG23 ILE A 137 11.565 -13.352 -0.936 1.00 0.00 H new ATOM 0 HD11 ILE A 137 15.206 -12.545 -2.484 1.00 0.00 H new ATOM 0 HD12 ILE A 137 14.274 -13.496 -3.665 1.00 0.00 H new ATOM 0 HD13 ILE A 137 13.441 -12.344 -2.594 1.00 0.00 H new ATOM 218 N ALA A 138 10.605 -15.298 0.612 1.00 0.00 N ATOM 219 CA ALA A 138 9.937 -14.666 1.745 1.00 0.00 C ATOM 220 C ALA A 138 10.542 -15.146 3.059 1.00 0.00 C ATOM 221 O ALA A 138 10.481 -14.449 4.072 1.00 0.00 O ATOM 222 CB ALA A 138 8.443 -14.994 1.718 1.00 0.00 C ATOM 0 H ALA A 138 9.984 -15.801 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 138 10.074 -13.587 1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 138 7.951 -14.519 2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.006 -14.623 0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.306 -16.074 1.777 1.00 0.00 H new ATOM 228 N GLY A 139 11.126 -16.340 3.037 1.00 0.00 N ATOM 229 CA GLY A 139 11.740 -16.903 4.234 1.00 0.00 C ATOM 230 C GLY A 139 13.166 -16.390 4.407 1.00 0.00 C ATOM 231 O GLY A 139 13.685 -16.335 5.522 1.00 0.00 O ATOM 0 H GLY A 139 11.187 -16.933 2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.146 -16.641 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 139 11.746 -17.991 4.167 1.00 0.00 H new ATOM 235 N CYS A 140 13.794 -16.018 3.296 1.00 0.00 N ATOM 236 CA CYS A 140 15.161 -15.512 3.338 1.00 0.00 C ATOM 237 C CYS A 140 15.219 -14.184 4.085 1.00 0.00 C ATOM 238 O CYS A 140 16.265 -13.798 4.607 1.00 0.00 O ATOM 239 CB CYS A 140 15.691 -15.323 1.916 1.00 0.00 C ATOM 240 SG CYS A 140 17.495 -15.474 1.918 1.00 0.00 S ATOM 0 H CYS A 140 13.382 -16.057 2.364 1.00 0.00 H new ATOM 0 HA CYS A 140 15.781 -16.238 3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 140 15.254 -16.068 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 140 15.398 -14.345 1.534 1.00 0.00 H new ATOM 0 HG CYS A 140 17.945 -15.315 0.709 1.00 0.00 H new ATOM 246 N ILE A 141 14.088 -13.488 4.133 1.00 0.00 N ATOM 247 CA ILE A 141 14.021 -12.203 4.820 1.00 0.00 C ATOM 248 C ILE A 141 14.276 -12.381 6.313 1.00 0.00 C ATOM 249 O ILE A 141 14.711 -11.451 6.994 1.00 0.00 O ATOM 250 CB ILE A 141 12.646 -11.568 4.608 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.228 -11.729 3.143 1.00 0.00 C ATOM 252 CG2 ILE A 141 12.708 -10.080 4.960 1.00 0.00 C ATOM 253 CD1 ILE A 141 13.369 -11.278 2.229 1.00 0.00 C ATOM 0 H ILE A 141 13.211 -13.789 3.708 1.00 0.00 H new ATOM 0 HA ILE A 141 14.790 -11.550 4.406 1.00 0.00 H new ATOM 0 HB ILE A 141 11.917 -12.062 5.250 1.00 0.00 H new ATOM 0 HG12 ILE A 141 11.975 -12.770 2.939 1.00 0.00 H new ATOM 0 HG13 ILE A 141 11.334 -11.139 2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 141 11.727 -9.629 4.808 1.00 0.00 H new ATOM 0 HG22 ILE A 141 13.003 -9.965 6.003 1.00 0.00 H new ATOM 0 HG23 ILE A 141 13.438 -9.585 4.320 1.00 0.00 H new ATOM 0 HD11 ILE A 141 13.068 -11.394 1.188 1.00 0.00 H new ATOM 0 HD12 ILE A 141 13.601 -10.231 2.426 1.00 0.00 H new ATOM 0 HD13 ILE A 141 14.252 -11.887 2.422 1.00 0.00 H new