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 77:sc= 0.594 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 6.768 -20.121 -7.666 1.00 0.00 N ATOM 125 CA LEU A 132 6.855 -20.436 -6.245 1.00 0.00 C ATOM 126 C LEU A 132 8.265 -20.177 -5.723 1.00 0.00 C ATOM 127 O LEU A 132 8.448 -19.760 -4.580 1.00 0.00 O ATOM 128 CB LEU A 132 6.483 -21.902 -6.010 1.00 0.00 C ATOM 129 CG LEU A 132 5.180 -21.978 -5.213 1.00 0.00 C ATOM 130 CD1 LEU A 132 4.716 -23.433 -5.129 1.00 0.00 C ATOM 131 CD2 LEU A 132 5.415 -21.437 -3.800 1.00 0.00 C ATOM 0 HA LEU A 132 6.157 -19.794 -5.707 1.00 0.00 H new ATOM 0 HB2 LEU A 132 6.368 -22.416 -6.964 1.00 0.00 H new ATOM 0 HB3 LEU A 132 7.282 -22.409 -5.469 1.00 0.00 H new ATOM 0 HG LEU A 132 4.415 -21.381 -5.710 1.00 0.00 H new ATOM 0 HD11 LEU A 132 3.787 -23.487 -4.561 1.00 0.00 H new ATOM 0 HD12 LEU A 132 4.549 -23.820 -6.134 1.00 0.00 H new ATOM 0 HD13 LEU A 132 5.480 -24.031 -4.632 1.00 0.00 H new ATOM 0 HD21 LEU A 132 4.487 -21.491 -3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 132 6.180 -22.035 -3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 132 5.746 -20.400 -3.858 1.00 0.00 H new ATOM 143 N GLY A 133 9.259 -20.426 -6.570 1.00 0.00 N ATOM 144 CA GLY A 133 10.649 -20.217 -6.184 1.00 0.00 C ATOM 145 C GLY A 133 10.849 -18.823 -5.603 1.00 0.00 C ATOM 146 O GLY A 133 11.783 -18.586 -4.836 1.00 0.00 O ATOM 0 H GLY A 133 9.129 -20.770 -7.521 1.00 0.00 H new ATOM 0 HA2 GLY A 133 10.943 -20.967 -5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 133 11.295 -20.350 -7.052 1.00 0.00 H new ATOM 150 N SER A 134 9.965 -17.901 -5.972 1.00 0.00 N ATOM 151 CA SER A 134 10.054 -16.530 -5.480 1.00 0.00 C ATOM 152 C SER A 134 9.782 -16.480 -3.980 1.00 0.00 C ATOM 153 O SER A 134 10.467 -15.777 -3.240 1.00 0.00 O ATOM 154 CB SER A 134 9.045 -15.646 -6.213 1.00 0.00 C ATOM 155 OG SER A 134 9.352 -15.637 -7.602 1.00 0.00 O ATOM 0 H SER A 134 9.185 -18.076 -6.605 1.00 0.00 H new ATOM 0 HA SER A 134 11.063 -16.162 -5.667 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.033 -16.020 -6.055 1.00 0.00 H new ATOM 0 HB3 SER A 134 9.076 -14.632 -5.815 1.00 0.00 H new ATOM 0 HG SER A 134 8.706 -15.073 -8.076 1.00 0.00 H new ATOM 161 N LEU A 135 8.777 -17.231 -3.541 1.00 0.00 N ATOM 162 CA LEU A 135 8.425 -17.266 -2.127 1.00 0.00 C ATOM 163 C LEU A 135 9.545 -17.900 -1.309 1.00 0.00 C ATOM 164 O LEU A 135 9.633 -17.698 -0.098 1.00 0.00 O ATOM 165 CB LEU A 135 7.133 -18.062 -1.930 1.00 0.00 C ATOM 166 CG LEU A 135 5.930 -17.135 -2.105 1.00 0.00 C ATOM 167 CD1 LEU A 135 5.982 -16.485 -3.489 1.00 0.00 C ATOM 168 CD2 LEU A 135 4.639 -17.947 -1.973 1.00 0.00 C ATOM 0 H LEU A 135 8.196 -17.819 -4.139 1.00 0.00 H new ATOM 0 HA LEU A 135 8.277 -16.242 -1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.084 -18.879 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 135 7.118 -18.511 -0.937 1.00 0.00 H new ATOM 0 HG LEU A 135 5.954 -16.360 -1.339 1.00 0.00 H new ATOM 0 HD11 LEU A 135 5.124 -15.824 -3.613 1.00 0.00 H new ATOM 0 HD12 LEU A 135 6.902 -15.908 -3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 135 5.958 -17.259 -4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 135 3.780 -17.288 -2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 135 4.616 -18.721 -2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 135 4.600 -18.411 -0.988 1.00 0.00 H new ATOM 180 N LEU A 136 10.399 -18.666 -1.980 1.00 0.00 N ATOM 181 CA LEU A 136 11.511 -19.325 -1.304 1.00 0.00 C ATOM 182 C LEU A 136 12.485 -18.293 -0.744 1.00 0.00 C ATOM 183 O LEU A 136 13.040 -18.474 0.340 1.00 0.00 O ATOM 184 CB LEU A 136 12.245 -20.245 -2.281 1.00 0.00 C ATOM 185 CG LEU A 136 12.894 -21.395 -1.512 1.00 0.00 C ATOM 186 CD1 LEU A 136 11.893 -22.545 -1.371 1.00 0.00 C ATOM 187 CD2 LEU A 136 14.128 -21.886 -2.274 1.00 0.00 C ATOM 0 H LEU A 136 10.344 -18.845 -2.983 1.00 0.00 H new ATOM 0 HA LEU A 136 11.112 -19.916 -0.480 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.547 -20.637 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.005 -19.683 -2.825 1.00 0.00 H new ATOM 0 HG LEU A 136 13.191 -21.047 -0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 136 12.356 -23.365 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 136 11.013 -22.197 -0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 136 11.596 -22.892 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 136 14.591 -22.706 -1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 136 13.830 -22.233 -3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 136 14.842 -21.069 -2.376 1.00 0.00 H new ATOM 199 N ILE A 137 12.687 -17.212 -1.490 1.00 0.00 N ATOM 200 CA ILE A 137 13.598 -16.157 -1.057 1.00 0.00 C ATOM 201 C ILE A 137 13.038 -15.436 0.164 1.00 0.00 C ATOM 202 O ILE A 137 13.790 -14.934 1.000 1.00 0.00 O ATOM 203 CB ILE A 137 13.811 -15.155 -2.191 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.100 -15.910 -3.491 1.00 0.00 C ATOM 205 CG2 ILE A 137 14.998 -14.249 -1.856 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.368 -14.908 -4.615 1.00 0.00 C ATOM 0 H ILE A 137 12.237 -17.043 -2.390 1.00 0.00 H new ATOM 0 HA ILE A 137 14.552 -16.611 -0.791 1.00 0.00 H new ATOM 0 HB ILE A 137 12.913 -14.549 -2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 137 14.962 -16.564 -3.360 1.00 0.00 H new ATOM 0 HG13 ILE A 137 13.254 -16.546 -3.751 1.00 0.00 H new ATOM 0 HG21 ILE A 137 15.150 -13.534 -2.665 1.00 0.00 H new ATOM 0 HG22 ILE A 137 14.795 -13.711 -0.930 1.00 0.00 H new ATOM 0 HG23 ILE A 137 15.896 -14.855 -1.734 1.00 0.00 H new ATOM 0 HD11 ILE A 137 14.574 -15.446 -5.540 1.00 0.00 H new ATOM 0 HD12 ILE A 137 13.493 -14.272 -4.752 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.228 -14.291 -4.355 1.00 0.00 H new ATOM 218 N ALA A 138 11.714 -15.386 0.261 1.00 0.00 N ATOM 219 CA ALA A 138 11.064 -14.723 1.385 1.00 0.00 C ATOM 220 C ALA A 138 11.547 -15.312 2.707 1.00 0.00 C ATOM 221 O ALA A 138 11.422 -14.685 3.760 1.00 0.00 O ATOM 222 CB ALA A 138 9.545 -14.879 1.278 1.00 0.00 C ATOM 0 H ALA A 138 11.074 -15.794 -0.420 1.00 0.00 H new ATOM 0 HA ALA A 138 11.322 -13.664 1.356 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.068 -14.381 2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.198 -14.430 0.348 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.286 -15.938 1.288 1.00 0.00 H new ATOM 228 N GLY A 139 12.096 -16.520 2.646 1.00 0.00 N ATOM 229 CA GLY A 139 12.594 -17.184 3.844 1.00 0.00 C ATOM 230 C GLY A 139 13.800 -16.446 4.415 1.00 0.00 C ATOM 231 O GLY A 139 13.951 -16.331 5.631 1.00 0.00 O ATOM 0 H GLY A 139 12.207 -17.056 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.804 -17.231 4.593 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.870 -18.211 3.607 1.00 0.00 H new ATOM 235 N CYS A 140 14.657 -15.947 3.529 1.00 0.00 N ATOM 236 CA CYS A 140 15.847 -15.223 3.957 1.00 0.00 C ATOM 237 C CYS A 140 15.460 -13.921 4.652 1.00 0.00 C ATOM 238 O CYS A 140 16.092 -13.515 5.628 1.00 0.00 O ATOM 239 CB CYS A 140 16.733 -14.913 2.748 1.00 0.00 C ATOM 240 SG CYS A 140 16.396 -16.109 1.432 1.00 0.00 S ATOM 0 H CYS A 140 14.550 -16.030 2.518 1.00 0.00 H new ATOM 0 HA CYS A 140 16.397 -15.849 4.660 1.00 0.00 H new ATOM 0 HB2 CYS A 140 16.541 -13.901 2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 140 17.784 -14.956 3.033 1.00 0.00 H new ATOM 0 HG CYS A 140 15.278 -15.803 0.843 1.00 0.00 H new ATOM 246 N ILE A 141 14.419 -13.270 4.144 1.00 0.00 N ATOM 247 CA ILE A 141 13.956 -12.015 4.724 1.00 0.00 C ATOM 248 C ILE A 141 13.451 -12.236 6.147 1.00 0.00 C ATOM 249 O ILE A 141 13.707 -11.428 7.040 1.00 0.00 O ATOM 250 CB ILE A 141 12.834 -11.426 3.870 1.00 0.00 C ATOM 251 CG1 ILE A 141 13.439 -10.713 2.657 1.00 0.00 C ATOM 252 CG2 ILE A 141 12.030 -10.425 4.699 1.00 0.00 C ATOM 253 CD1 ILE A 141 14.285 -11.701 1.851 1.00 0.00 C ATOM 0 H ILE A 141 13.883 -13.588 3.337 1.00 0.00 H new ATOM 0 HA ILE A 141 14.795 -11.319 4.751 1.00 0.00 H new ATOM 0 HB ILE A 141 12.176 -12.227 3.533 1.00 0.00 H new ATOM 0 HG12 ILE A 141 12.647 -10.302 2.031 1.00 0.00 H new ATOM 0 HG13 ILE A 141 14.054 -9.875 2.984 1.00 0.00 H new ATOM 0 HG21 ILE A 141 11.230 -10.006 4.088 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.600 -10.931 5.563 1.00 0.00 H new ATOM 0 HG23 ILE A 141 12.686 -9.623 5.038 1.00 0.00 H new ATOM 0 HD11 ILE A 141 14.715 -11.192 0.988 1.00 0.00 H new ATOM 0 HD12 ILE A 141 15.086 -12.091 2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 141 13.657 -12.525 1.511 1.00 0.00 H new