USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 30 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 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.343 X(o=-0.34,f=-0.18) USER MOD Single : A 23 ASN : amide:sc= -3.58! K(o=-3.6!,f=-1.6) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= -0.936 (180deg=-1.23) USER MOD Single : A 30 LYS NZ :NH3+ 152:sc= -0.0582 (180deg=-0.47) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.453 -1.104 -1.271 1.00 0.00 N ATOM 199 CA TYR A 19 -1.115 -2.379 -1.635 1.00 0.00 C ATOM 200 C TYR A 19 -2.187 -2.735 -0.586 1.00 0.00 C ATOM 201 O TYR A 19 -3.295 -3.158 -0.925 1.00 0.00 O ATOM 202 CB TYR A 19 -0.034 -3.462 -1.661 1.00 0.00 C ATOM 203 CG TYR A 19 -0.218 -4.544 -2.732 1.00 0.00 C ATOM 204 CD1 TYR A 19 -1.034 -5.659 -2.442 1.00 0.00 C ATOM 205 CD2 TYR A 19 0.521 -4.440 -3.929 1.00 0.00 C ATOM 206 CE1 TYR A 19 -1.125 -6.697 -3.390 1.00 0.00 C ATOM 207 CE2 TYR A 19 0.437 -5.472 -4.874 1.00 0.00 C ATOM 208 CZ TYR A 19 -0.394 -6.579 -4.599 1.00 0.00 C ATOM 209 OH TYR A 19 -0.534 -7.556 -5.540 1.00 0.00 O ATOM 0 HA TYR A 19 -1.604 -2.295 -2.606 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.933 -2.983 -1.814 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.001 -3.943 -0.683 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.578 -5.715 -1.511 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.143 -3.577 -4.115 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.739 -7.565 -3.200 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.998 -5.421 -5.796 1.00 0.00 H new ATOM 0 HH TYR A 19 0.024 -7.344 -6.317 1.00 0.00 H new ATOM 212 N HIS A 20 -1.901 -2.399 0.669 1.00 0.00 N ATOM 213 CA HIS A 20 -2.816 -2.485 1.827 1.00 0.00 C ATOM 214 C HIS A 20 -3.711 -1.223 2.001 1.00 0.00 C ATOM 215 O HIS A 20 -4.509 -1.133 2.939 1.00 0.00 O ATOM 216 CB HIS A 20 -1.912 -2.804 3.030 1.00 0.00 C ATOM 217 CG HIS A 20 -2.367 -2.322 4.416 1.00 0.00 C ATOM 218 ND1 HIS A 20 -3.175 -2.961 5.258 1.00 0.00 N ATOM 219 CD2 HIS A 20 -2.200 -1.081 4.878 1.00 0.00 C ATOM 220 CE1 HIS A 20 -3.562 -2.105 6.198 1.00 0.00 C ATOM 221 NE2 HIS A 20 -2.972 -0.951 5.967 1.00 0.00 N ATOM 0 H HIS A 20 -0.982 -2.041 0.929 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.563 -3.268 1.696 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.786 -3.886 3.076 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.929 -2.376 2.833 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.561 -0.321 4.453 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.242 -2.319 7.010 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -3.083 -0.102 6.522 1.00 0.00 H new ATOM 225 N LEU A 21 -3.676 -0.303 1.061 1.00 0.00 N ATOM 226 CA LEU A 21 -4.478 0.931 1.081 1.00 0.00 C ATOM 227 C LEU A 21 -5.536 0.912 -0.020 1.00 0.00 C ATOM 228 O LEU A 21 -6.712 1.153 0.252 1.00 0.00 O ATOM 229 CB LEU A 21 -3.518 2.134 0.966 1.00 0.00 C ATOM 230 CG LEU A 21 -4.177 3.485 0.676 1.00 0.00 C ATOM 231 CD1 LEU A 21 -5.036 3.985 1.844 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.097 4.498 0.312 1.00 0.00 C ATOM 0 H LEU A 21 -3.080 -0.381 0.237 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.027 1.014 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.956 2.217 1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.797 1.925 0.176 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.860 3.358 -0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.479 4.946 1.584 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.827 3.264 2.048 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.413 4.101 2.731 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.559 5.463 0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.400 4.601 1.143 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.559 4.155 -0.572 1.00 0.00 H new ATOM 234 N GLU A 22 -5.122 0.451 -1.195 1.00 0.00 N ATOM 235 CA GLU A 22 -6.046 0.216 -2.326 1.00 0.00 C ATOM 236 C GLU A 22 -7.152 -0.799 -1.996 1.00 0.00 C ATOM 237 O GLU A 22 -8.297 -0.592 -2.413 1.00 0.00 O ATOM 238 CB GLU A 22 -5.268 -0.210 -3.570 1.00 0.00 C ATOM 239 CG GLU A 22 -5.321 0.881 -4.653 1.00 0.00 C ATOM 240 CD GLU A 22 -4.062 1.737 -4.715 1.00 0.00 C ATOM 241 OE1 GLU A 22 -3.041 1.341 -5.252 1.00 0.00 O ATOM 242 OE2 GLU A 22 -4.113 2.956 -4.139 1.00 0.00 O ATOM 0 H GLU A 22 -4.148 0.228 -1.401 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.548 1.162 -2.526 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.231 -0.413 -3.303 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.683 -1.138 -3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.479 0.411 -5.624 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.180 1.525 -4.467 1.00 0.00 H new ATOM 245 N ASN A 23 -6.867 -1.753 -1.108 1.00 0.00 N ATOM 246 CA ASN A 23 -7.887 -2.717 -0.624 1.00 0.00 C ATOM 247 C ASN A 23 -8.976 -2.022 0.203 1.00 0.00 C ATOM 248 O ASN A 23 -10.167 -2.185 -0.055 1.00 0.00 O ATOM 249 CB ASN A 23 -7.257 -3.899 0.152 1.00 0.00 C ATOM 250 CG ASN A 23 -7.072 -3.667 1.667 1.00 0.00 C ATOM 251 OD1 ASN A 23 -8.005 -3.670 2.452 1.00 0.00 O ATOM 252 ND2 ASN A 23 -5.867 -3.459 2.092 1.00 0.00 N ATOM 0 H ASN A 23 -5.941 -1.888 -0.702 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.363 -3.137 -1.510 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.882 -4.781 0.009 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.285 -4.123 -0.286 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.697 -3.297 3.085 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.087 -3.457 1.434 1.00 0.00 H new ATOM 256 N GLU A 24 -8.529 -1.123 1.084 1.00 0.00 N ATOM 257 CA GLU A 24 -9.407 -0.364 1.989 1.00 0.00 C ATOM 258 C GLU A 24 -10.290 0.619 1.229 1.00 0.00 C ATOM 259 O GLU A 24 -11.498 0.455 1.274 1.00 0.00 O ATOM 260 CB GLU A 24 -8.595 0.352 3.075 1.00 0.00 C ATOM 261 CG GLU A 24 -8.832 -0.357 4.402 1.00 0.00 C ATOM 262 CD GLU A 24 -7.527 -0.393 5.203 1.00 0.00 C ATOM 263 OE1 GLU A 24 -7.364 0.226 6.248 1.00 0.00 O ATOM 264 OE2 GLU A 24 -6.582 -1.208 4.700 1.00 0.00 O ATOM 0 H GLU A 24 -7.540 -0.897 1.193 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.066 -1.082 2.477 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.534 0.341 2.824 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.895 1.397 3.145 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.605 0.160 4.970 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.191 -1.371 4.226 1.00 0.00 H new ATOM 267 N VAL A 25 -9.666 1.457 0.397 1.00 0.00 N ATOM 268 CA VAL A 25 -10.346 2.344 -0.578 1.00 0.00 C ATOM 269 C VAL A 25 -11.486 1.607 -1.308 1.00 0.00 C ATOM 270 O VAL A 25 -12.599 2.124 -1.321 1.00 0.00 O ATOM 271 CB VAL A 25 -9.302 2.944 -1.537 1.00 0.00 C ATOM 272 CG1 VAL A 25 -9.934 3.811 -2.640 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.291 3.819 -0.786 1.00 0.00 C ATOM 0 H VAL A 25 -8.650 1.547 0.374 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.823 3.169 -0.050 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.807 2.087 -1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.150 4.207 -3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.619 3.204 -3.232 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.481 4.637 -2.185 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.568 4.227 -1.492 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.815 4.636 -0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.771 3.216 -0.041 1.00 0.00 H new ATOM 275 N ALA A 26 -11.251 0.350 -1.686 1.00 0.00 N ATOM 276 CA ALA A 26 -12.289 -0.520 -2.289 1.00 0.00 C ATOM 277 C ALA A 26 -13.427 -0.840 -1.304 1.00 0.00 C ATOM 278 O ALA A 26 -14.490 -0.226 -1.444 1.00 0.00 O ATOM 279 CB ALA A 26 -11.637 -1.791 -2.850 1.00 0.00 C ATOM 0 H ALA A 26 -10.342 -0.103 -1.588 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.754 0.023 -3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.403 -2.428 -3.292 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.907 -1.519 -3.612 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.138 -2.330 -2.045 1.00 0.00 H new ATOM 281 N ARG A 27 -13.172 -1.601 -0.245 1.00 0.00 N ATOM 282 CA ARG A 27 -14.179 -1.928 0.793 1.00 0.00 C ATOM 283 C ARG A 27 -14.910 -0.695 1.384 1.00 0.00 C ATOM 284 O ARG A 27 -16.105 -0.740 1.635 1.00 0.00 O ATOM 285 CB ARG A 27 -13.613 -2.750 1.947 1.00 0.00 C ATOM 286 CG ARG A 27 -13.135 -4.149 1.532 1.00 0.00 C ATOM 287 CD ARG A 27 -13.030 -5.104 2.726 1.00 0.00 C ATOM 288 NE ARG A 27 -12.216 -4.541 3.815 1.00 0.00 N ATOM 289 CZ ARG A 27 -10.975 -4.900 4.150 1.00 0.00 C ATOM 290 NH1 ARG A 27 -10.202 -5.587 3.322 1.00 0.00 N ATOM 291 NH2 ARG A 27 -10.416 -4.387 5.227 1.00 0.00 N ATOM 0 H ARG A 27 -12.258 -2.018 -0.069 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.905 -2.527 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.779 -2.208 2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -14.376 -2.851 2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.825 -4.564 0.797 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.162 -4.069 1.046 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -14.029 -5.328 3.099 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.593 -6.047 2.398 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.644 -3.801 4.371 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.552 -5.855 2.402 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.257 -5.848 3.605 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.931 -3.719 5.800 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.468 -4.658 5.488 1.00 0.00 H new ATOM 298 N LEU A 28 -14.167 0.408 1.515 1.00 0.00 N ATOM 299 CA LEU A 28 -14.636 1.749 1.905 1.00 0.00 C ATOM 300 C LEU A 28 -15.629 2.334 0.881 1.00 0.00 C ATOM 301 O LEU A 28 -16.776 2.595 1.208 1.00 0.00 O ATOM 302 CB LEU A 28 -13.398 2.631 2.133 1.00 0.00 C ATOM 303 CG LEU A 28 -13.583 4.144 1.934 1.00 0.00 C ATOM 304 CD1 LEU A 28 -14.465 4.750 3.021 1.00 0.00 C ATOM 305 CD2 LEU A 28 -12.233 4.855 1.889 1.00 0.00 C ATOM 0 H LEU A 28 -13.162 0.392 1.342 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.206 1.698 2.833 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -13.042 2.462 3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.610 2.293 1.460 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.085 4.287 0.977 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.573 5.821 2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.447 4.278 2.998 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.006 4.585 3.996 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.390 5.924 1.747 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.702 4.687 2.826 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.642 4.462 1.061 1.00 0.00 H new ATOM 307 N LYS A 29 -15.176 2.498 -0.363 1.00 0.00 N ATOM 308 CA LYS A 29 -16.029 3.023 -1.441 1.00 0.00 C ATOM 309 C LYS A 29 -17.205 2.080 -1.771 1.00 0.00 C ATOM 310 O LYS A 29 -18.262 2.562 -2.162 1.00 0.00 O ATOM 311 CB LYS A 29 -15.221 3.367 -2.693 1.00 0.00 C ATOM 312 CG LYS A 29 -14.407 4.652 -2.463 1.00 0.00 C ATOM 313 CD LYS A 29 -13.890 5.172 -3.808 1.00 0.00 C ATOM 314 CE LYS A 29 -13.200 6.541 -3.680 1.00 0.00 C ATOM 315 NZ LYS A 29 -11.807 6.386 -3.244 1.00 0.00 N ATOM 0 H LYS A 29 -14.224 2.276 -0.653 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.461 3.951 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.552 2.543 -2.941 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.891 3.499 -3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.028 5.408 -1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.572 4.452 -1.792 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.188 4.452 -4.227 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.722 5.251 -4.508 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.230 7.059 -4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.742 7.161 -2.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.287 7.269 -3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.784 6.169 -2.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.362 5.610 -3.774 1.00 0.00 H new ATOM 320 N LYS A 30 -17.090 0.822 -1.385 1.00 0.00 N ATOM 321 CA LYS A 30 -18.205 -0.154 -1.419 1.00 0.00 C ATOM 322 C LYS A 30 -19.364 0.193 -0.459 1.00 0.00 C ATOM 323 O LYS A 30 -20.509 -0.179 -0.727 1.00 0.00 O ATOM 324 CB LYS A 30 -17.698 -1.577 -1.156 1.00 0.00 C ATOM 325 CG LYS A 30 -16.865 -2.128 -2.314 1.00 0.00 C ATOM 326 CD LYS A 30 -17.638 -2.179 -3.628 1.00 0.00 C ATOM 327 CE LYS A 30 -17.449 -3.513 -4.359 1.00 0.00 C ATOM 328 NZ LYS A 30 -18.031 -4.591 -3.556 1.00 0.00 N ATOM 0 H LYS A 30 -16.217 0.429 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.616 -0.099 -2.427 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.097 -1.582 -0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.549 -2.235 -0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.978 -1.509 -2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.520 -3.131 -2.062 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.698 -2.022 -3.430 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.310 -1.364 -4.273 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -17.926 -3.475 -5.338 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.389 -3.701 -4.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -18.339 -5.362 -4.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -17.319 -4.950 -2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -18.849 -4.227 -3.027 1.00 0.00 H new