USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 125 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 : X 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N ALA X 9 9.701 -5.162 1.269 1.00 0.00 N ATOM 125 CA ALA X 9 8.444 -5.262 2.084 1.00 0.00 C ATOM 126 C ALA X 9 7.864 -3.859 2.369 1.00 0.00 C ATOM 127 O ALA X 9 6.984 -3.708 3.194 1.00 0.00 O ATOM 128 CB ALA X 9 8.852 -5.958 3.387 1.00 0.00 C ATOM 0 HA ALA X 9 7.667 -5.818 1.559 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.979 -6.064 4.032 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.258 -6.944 3.161 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.609 -5.362 3.896 1.00 0.00 H new ATOM 134 N LEU X 10 8.347 -2.839 1.692 1.00 0.00 N ATOM 135 CA LEU X 10 7.844 -1.445 1.894 1.00 0.00 C ATOM 136 C LEU X 10 7.249 -0.941 0.572 1.00 0.00 C ATOM 137 O LEU X 10 6.130 -0.474 0.525 1.00 0.00 O ATOM 138 CB LEU X 10 9.089 -0.629 2.274 1.00 0.00 C ATOM 139 CG LEU X 10 8.733 0.484 3.269 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.007 1.235 3.662 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.750 1.474 2.631 1.00 0.00 C ATOM 0 H LEU X 10 9.085 -2.921 0.993 1.00 0.00 H new ATOM 0 HA LEU X 10 7.070 -1.371 2.658 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.840 -1.287 2.712 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.530 -0.193 1.378 1.00 0.00 H new ATOM 0 HG LEU X 10 8.271 0.036 4.149 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.759 2.027 4.369 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.710 0.542 4.125 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.461 1.672 2.772 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.506 2.258 3.348 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.205 1.920 1.747 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.839 0.949 2.344 1.00 0.00 H new ATOM 153 N TYR X 11 8.010 -1.046 -0.495 1.00 0.00 N ATOM 154 CA TYR X 11 7.546 -0.593 -1.851 1.00 0.00 C ATOM 155 C TYR X 11 6.256 -1.306 -2.296 1.00 0.00 C ATOM 156 O TYR X 11 5.495 -0.768 -3.079 1.00 0.00 O ATOM 157 CB TYR X 11 8.709 -0.919 -2.798 1.00 0.00 C ATOM 158 CG TYR X 11 9.503 0.338 -3.074 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.068 1.246 -4.047 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.674 0.597 -2.352 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.806 2.410 -4.297 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.410 1.760 -2.600 1.00 0.00 C ATOM 163 CZ TYR X 11 10.976 2.667 -3.573 1.00 0.00 C ATOM 164 OH TYR X 11 11.702 3.815 -3.818 1.00 0.00 O ATOM 0 H TYR X 11 8.953 -1.435 -0.483 1.00 0.00 H new ATOM 0 HA TYR X 11 7.298 0.468 -1.847 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.353 -1.678 -2.353 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.327 -1.333 -3.731 1.00 0.00 H new ATOM 0 HD1 TYR X 11 8.164 1.049 -4.604 1.00 0.00 H new ATOM 0 HD2 TYR X 11 11.010 -0.103 -1.601 1.00 0.00 H new ATOM 0 HE1 TYR X 11 9.472 3.110 -5.049 1.00 0.00 H new ATOM 0 HE2 TYR X 11 12.313 1.958 -2.041 1.00 0.00 H new ATOM 0 HH TYR X 11 12.484 3.839 -3.228 1.00 0.00 H new ATOM 174 N GLY X 12 6.011 -2.495 -1.808 1.00 0.00 N ATOM 175 CA GLY X 12 4.777 -3.251 -2.191 1.00 0.00 C ATOM 176 C GLY X 12 3.673 -3.038 -1.145 1.00 0.00 C ATOM 177 O GLY X 12 2.506 -2.984 -1.483 1.00 0.00 O ATOM 0 H GLY X 12 6.621 -2.982 -1.151 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.429 -2.920 -3.169 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.005 -4.313 -2.277 1.00 0.00 H new ATOM 181 N VAL X 13 4.032 -2.916 0.114 1.00 0.00 N ATOM 182 CA VAL X 13 3.006 -2.707 1.191 1.00 0.00 C ATOM 183 C VAL X 13 2.513 -1.251 1.210 1.00 0.00 C ATOM 184 O VAL X 13 1.371 -0.997 1.545 1.00 0.00 O ATOM 185 CB VAL X 13 3.694 -3.092 2.511 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.729 -2.899 3.685 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.123 -4.563 2.459 1.00 0.00 C ATOM 0 H VAL X 13 4.997 -2.952 0.444 1.00 0.00 H new ATOM 0 HA VAL X 13 2.119 -3.318 1.022 1.00 0.00 H new ATOM 0 HB VAL X 13 4.567 -2.454 2.649 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.227 -3.175 4.615 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.421 -1.855 3.735 1.00 0.00 H new ATOM 0 HG13 VAL X 13 1.852 -3.530 3.542 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.610 -4.833 3.396 1.00 0.00 H new ATOM 0 HG22 VAL X 13 3.246 -5.193 2.312 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.818 -4.710 1.633 1.00 0.00 H new ATOM 197 N TRP X 14 3.354 -0.308 0.853 1.00 0.00 N ATOM 198 CA TRP X 14 2.938 1.136 0.841 1.00 0.00 C ATOM 199 C TRP X 14 1.708 1.335 -0.069 1.00 0.00 C ATOM 200 O TRP X 14 0.709 1.865 0.383 1.00 0.00 O ATOM 201 CB TRP X 14 4.155 1.930 0.330 1.00 0.00 C ATOM 202 CG TRP X 14 3.867 3.404 0.295 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.409 4.263 -0.598 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.996 4.209 1.155 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.931 5.537 -0.347 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.059 5.556 0.721 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.167 3.911 2.253 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.329 6.566 1.353 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.433 4.921 2.889 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.512 6.246 2.442 1.00 0.00 C ATOM 0 H TRP X 14 4.318 -0.476 0.567 1.00 0.00 H new ATOM 0 HA TRP X 14 2.645 1.480 1.833 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.013 1.740 0.975 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.424 1.586 -0.669 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.103 3.997 -1.381 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.192 6.362 -0.887 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.096 2.894 2.609 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.395 7.586 1.003 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.802 4.676 3.730 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.943 7.019 2.937 1.00 0.00 H new ATOM 221 N PRO X 15 1.800 0.901 -1.314 1.00 0.00 N ATOM 222 CA PRO X 15 0.652 1.044 -2.254 1.00 0.00 C ATOM 223 C PRO X 15 -0.512 0.135 -1.826 1.00 0.00 C ATOM 224 O PRO X 15 -1.647 0.421 -2.144 1.00 0.00 O ATOM 225 CB PRO X 15 1.232 0.647 -3.611 1.00 0.00 C ATOM 226 CG PRO X 15 2.389 -0.235 -3.285 1.00 0.00 C ATOM 227 CD PRO X 15 2.943 0.246 -1.971 1.00 0.00 C ATOM 0 HA PRO X 15 0.235 2.051 -2.276 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.494 0.124 -4.219 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.549 1.523 -4.178 1.00 0.00 H new ATOM 0 HG2 PRO X 15 2.074 -1.276 -3.214 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.147 -0.184 -4.067 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.325 -0.582 -1.373 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.770 0.941 -2.118 1.00 0.00 H new ATOM 235 N LEU X 16 -0.249 -0.939 -1.102 1.00 0.00 N ATOM 236 CA LEU X 16 -1.356 -1.844 -0.648 1.00 0.00 C ATOM 237 C LEU X 16 -2.271 -1.068 0.300 1.00 0.00 C ATOM 238 O LEU X 16 -3.478 -1.136 0.191 1.00 0.00 O ATOM 239 CB LEU X 16 -0.692 -3.023 0.080 1.00 0.00 C ATOM 240 CG LEU X 16 -0.433 -4.182 -0.888 1.00 0.00 C ATOM 241 CD1 LEU X 16 0.406 -5.256 -0.187 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.765 -4.797 -1.329 1.00 0.00 C ATOM 0 H LEU X 16 0.686 -1.223 -0.809 1.00 0.00 H new ATOM 0 HA LEU X 16 -1.958 -2.206 -1.481 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.248 -2.698 0.526 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.332 -3.360 0.895 1.00 0.00 H new ATOM 0 HG LEU X 16 0.102 -3.806 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU X 16 0.590 -6.081 -0.876 1.00 0.00 H new ATOM 0 HD12 LEU X 16 1.357 -4.827 0.128 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -0.132 -5.626 0.686 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.575 -5.621 -2.017 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -2.300 -5.170 -0.456 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.368 -4.039 -1.828 1.00 0.00 H new ATOM 254 N LEU X 17 -1.693 -0.322 1.209 1.00 0.00 N ATOM 255 CA LEU X 17 -2.510 0.494 2.165 1.00 0.00 C ATOM 256 C LEU X 17 -3.223 1.585 1.364 1.00 0.00 C ATOM 257 O LEU X 17 -4.365 1.907 1.623 1.00 0.00 O ATOM 258 CB LEU X 17 -1.528 1.102 3.180 1.00 0.00 C ATOM 259 CG LEU X 17 -1.439 0.235 4.445 1.00 0.00 C ATOM 260 CD1 LEU X 17 -2.825 0.069 5.080 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.867 -1.142 4.093 1.00 0.00 C ATOM 0 H LEU X 17 -0.684 -0.242 1.332 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.261 -0.097 2.690 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.541 1.193 2.727 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.851 2.108 3.446 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.781 0.730 5.160 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -2.744 -0.548 5.975 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -3.222 1.048 5.349 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -3.496 -0.411 4.368 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.806 -1.752 4.994 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -1.516 -1.631 3.367 1.00 0.00 H new ATOM 0 HD23 LEU X 17 0.129 -1.024 3.667 1.00 0.00 H new ATOM 273 N LEU X 18 -2.546 2.125 0.378 1.00 0.00 N ATOM 274 CA LEU X 18 -3.155 3.181 -0.492 1.00 0.00 C ATOM 275 C LEU X 18 -4.332 2.537 -1.237 1.00 0.00 C ATOM 276 O LEU X 18 -5.385 3.130 -1.380 1.00 0.00 O ATOM 277 CB LEU X 18 -2.045 3.609 -1.464 1.00 0.00 C ATOM 278 CG LEU X 18 -1.468 4.961 -1.034 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.602 4.785 0.217 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.606 5.533 -2.162 1.00 0.00 C ATOM 0 H LEU X 18 -1.587 1.876 0.137 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.525 4.046 0.057 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.256 2.857 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.443 3.679 -2.476 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.290 5.643 -0.814 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.195 5.751 0.517 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.210 4.380 1.026 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.216 4.098 -0.000 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.196 6.495 -1.855 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.210 4.844 -2.381 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.217 5.668 -3.054 1.00 0.00 H new ATOM 292 N LEU X 19 -4.148 1.309 -1.687 1.00 0.00 N ATOM 293 CA LEU X 19 -5.234 0.573 -2.404 1.00 0.00 C ATOM 294 C LEU X 19 -6.344 0.264 -1.394 1.00 0.00 C ATOM 295 O LEU X 19 -7.515 0.384 -1.693 1.00 0.00 O ATOM 296 CB LEU X 19 -4.584 -0.717 -2.931 1.00 0.00 C ATOM 297 CG LEU X 19 -4.803 -0.836 -4.441 1.00 0.00 C ATOM 298 CD1 LEU X 19 -3.705 -1.714 -5.049 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.172 -1.469 -4.715 1.00 0.00 C ATOM 0 H LEU X 19 -3.279 0.786 -1.583 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.672 1.139 -3.226 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.517 -0.713 -2.709 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.011 -1.582 -2.424 1.00 0.00 H new ATOM 0 HG LEU X 19 -4.767 0.157 -4.890 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -3.861 -1.799 -6.124 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -2.731 -1.263 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.741 -2.706 -4.598 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.325 -1.553 -5.791 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.211 -2.461 -4.265 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.954 -0.844 -4.284 1.00 0.00 H new ATOM 311 N LEU X 20 -5.956 -0.115 -0.198 1.00 0.00 N ATOM 312 CA LEU X 20 -6.935 -0.430 0.893 1.00 0.00 C ATOM 313 C LEU X 20 -7.733 0.836 1.234 1.00 0.00 C ATOM 314 O LEU X 20 -8.938 0.784 1.400 1.00 0.00 O ATOM 315 CB LEU X 20 -6.084 -0.876 2.094 1.00 0.00 C ATOM 316 CG LEU X 20 -6.136 -2.398 2.248 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.948 -2.869 3.090 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.439 -2.799 2.943 1.00 0.00 C ATOM 0 H LEU X 20 -4.979 -0.221 0.073 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.648 -1.204 0.607 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.052 -0.553 1.957 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.449 -0.399 3.004 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.091 -2.861 1.262 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -4.986 -3.953 3.199 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.018 -2.586 2.597 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -4.993 -2.404 4.075 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.475 -3.883 3.052 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.484 -2.334 3.928 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.288 -2.466 2.345 1.00 0.00 H new ATOM 330 N LEU X 21 -7.067 1.971 1.325 1.00 0.00 N ATOM 331 CA LEU X 21 -7.775 3.255 1.639 1.00 0.00 C ATOM 332 C LEU X 21 -8.750 3.593 0.504 1.00 0.00 C ATOM 333 O LEU X 21 -9.814 4.136 0.733 1.00 0.00 O ATOM 334 CB LEU X 21 -6.682 4.325 1.760 1.00 0.00 C ATOM 335 CG LEU X 21 -7.195 5.502 2.599 1.00 0.00 C ATOM 336 CD1 LEU X 21 -7.182 5.129 4.085 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.290 6.716 2.375 1.00 0.00 C ATOM 0 H LEU X 21 -6.059 2.059 1.194 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.355 3.190 2.559 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.792 3.898 2.223 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.390 4.673 0.769 1.00 0.00 H new ATOM 0 HG LEU X 21 -8.215 5.740 2.297 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.548 5.970 4.674 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.825 4.264 4.249 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -6.164 4.887 4.391 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.652 7.554 2.970 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.271 6.471 2.676 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.301 6.988 1.320 1.00 0.00 H new ATOM 349 N ALA X 22 -8.389 3.254 -0.709 1.00 0.00 N ATOM 350 CA ALA X 22 -9.273 3.523 -1.883 1.00 0.00 C ATOM 351 C ALA X 22 -10.138 2.282 -2.174 1.00 0.00 C ATOM 352 O ALA X 22 -10.450 1.989 -3.313 1.00 0.00 O ATOM 353 CB ALA X 22 -8.318 3.819 -3.045 1.00 0.00 C ATOM 0 H ALA X 22 -7.507 2.796 -0.937 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.958 4.354 -1.714 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.895 4.027 -3.946 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.704 4.685 -2.799 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.675 2.955 -3.217 1.00 0.00 H new