USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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 :FLIP no HD1:sc= -0.064 F(o=-0.71,f=-0.064) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.0651 F(o=-1.7!,f=-0.065) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.0969) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.650 -2.459 -1.120 1.00 0.00 N ATOM 199 CA TYR A 19 -1.430 -3.710 -1.167 1.00 0.00 C ATOM 200 C TYR A 19 -2.598 -3.743 -0.174 1.00 0.00 C ATOM 201 O TYR A 19 -3.703 -4.122 -0.545 1.00 0.00 O ATOM 202 CB TYR A 19 -0.503 -4.919 -0.960 1.00 0.00 C ATOM 203 CG TYR A 19 0.395 -5.297 -2.151 1.00 0.00 C ATOM 204 CD1 TYR A 19 0.857 -4.328 -3.083 1.00 0.00 C ATOM 205 CD2 TYR A 19 0.762 -6.645 -2.266 1.00 0.00 C ATOM 206 CE1 TYR A 19 1.708 -4.727 -4.127 1.00 0.00 C ATOM 207 CE2 TYR A 19 1.614 -7.052 -3.313 1.00 0.00 C ATOM 208 CZ TYR A 19 2.077 -6.092 -4.224 1.00 0.00 C ATOM 209 OH TYR A 19 2.928 -6.465 -5.220 1.00 0.00 O ATOM 0 HA TYR A 19 -1.881 -3.759 -2.158 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.135 -4.718 -0.100 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.118 -5.783 -0.706 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.557 -3.295 -2.989 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.393 -7.369 -1.555 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.075 -4.006 -4.843 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.906 -8.087 -3.412 1.00 0.00 H new ATOM 0 HH TYR A 19 3.094 -7.429 -5.164 1.00 0.00 H new ATOM 212 N HIS A 20 -2.394 -3.269 1.054 1.00 0.00 N ATOM 213 CA HIS A 20 -3.501 -3.109 2.021 1.00 0.00 C ATOM 214 C HIS A 20 -4.410 -1.888 1.732 1.00 0.00 C ATOM 215 O HIS A 20 -5.587 -1.854 2.091 1.00 0.00 O ATOM 216 CB HIS A 20 -3.022 -3.169 3.486 1.00 0.00 C ATOM 217 CG HIS A 20 -2.218 -1.996 4.063 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.454 -0.692 3.920 1.00 0.00 N flip ATOM 219 CD2 HIS A 20 -1.283 -2.109 5.003 1.00 0.00 C flip ATOM 220 CE1 HIS A 20 -1.662 -0.011 4.734 1.00 0.00 C flip ATOM 221 NE2 HIS A 20 -0.986 -0.895 5.461 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.481 -2.988 1.410 1.00 0.00 H new ATOM 0 HA HIS A 20 -4.142 -3.978 1.873 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.903 -3.302 4.113 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.415 -4.067 3.595 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.838 -3.034 5.339 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.580 1.064 4.796 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -0.353 -0.681 6.232 1.00 0.00 H new ATOM 225 N LEU A 21 -3.863 -0.951 0.947 1.00 0.00 N ATOM 226 CA LEU A 21 -4.527 0.300 0.537 1.00 0.00 C ATOM 227 C LEU A 21 -5.664 0.047 -0.464 1.00 0.00 C ATOM 228 O LEU A 21 -6.770 0.549 -0.253 1.00 0.00 O ATOM 229 CB LEU A 21 -3.477 1.274 -0.023 1.00 0.00 C ATOM 230 CG LEU A 21 -4.081 2.506 -0.725 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.738 3.474 0.265 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.030 3.203 -1.580 1.00 0.00 C ATOM 0 H LEU A 21 -2.921 -1.042 0.567 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.993 0.751 1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.836 1.610 0.792 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.841 0.741 -0.730 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.876 2.153 -1.382 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.149 4.326 -0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.540 2.962 0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.994 3.824 0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.475 4.070 -2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.203 3.526 -0.948 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.659 2.511 -2.337 1.00 0.00 H new ATOM 234 N GLU A 22 -5.388 -0.735 -1.505 1.00 0.00 N ATOM 235 CA GLU A 22 -6.411 -1.137 -2.495 1.00 0.00 C ATOM 236 C GLU A 22 -7.669 -1.763 -1.828 1.00 0.00 C ATOM 237 O GLU A 22 -8.794 -1.456 -2.219 1.00 0.00 O ATOM 238 CB GLU A 22 -5.865 -2.078 -3.574 1.00 0.00 C ATOM 239 CG GLU A 22 -5.217 -3.356 -3.016 1.00 0.00 C ATOM 240 CD GLU A 22 -5.233 -4.571 -3.951 1.00 0.00 C ATOM 241 OE1 GLU A 22 -4.968 -5.696 -3.557 1.00 0.00 O ATOM 242 OE2 GLU A 22 -5.566 -4.379 -5.249 1.00 0.00 O ATOM 0 H GLU A 22 -4.459 -1.111 -1.694 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.709 -0.210 -2.985 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.678 -2.357 -4.244 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.129 -1.541 -4.172 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.182 -3.133 -2.757 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.726 -3.626 -2.091 1.00 0.00 H new ATOM 245 N ASN A 23 -7.427 -2.441 -0.712 1.00 0.00 N ATOM 246 CA ASN A 23 -8.512 -3.031 0.104 1.00 0.00 C ATOM 247 C ASN A 23 -9.354 -1.932 0.788 1.00 0.00 C ATOM 248 O ASN A 23 -10.579 -1.958 0.688 1.00 0.00 O ATOM 249 CB ASN A 23 -7.910 -3.983 1.149 1.00 0.00 C ATOM 250 CG ASN A 23 -8.919 -4.985 1.716 1.00 0.00 C ATOM 251 OD1 ASN A 23 -10.209 -4.688 1.649 1.00 0.00 O flip ATOM 252 ND2 ASN A 23 -8.574 -6.055 2.199 1.00 0.00 N flip ATOM 0 H ASN A 23 -6.491 -2.603 -0.341 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.177 -3.594 -0.552 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.082 -4.529 0.697 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.495 -3.395 1.968 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.584 -6.294 2.255 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.277 -6.708 2.545 1.00 0.00 H new ATOM 256 N GLU A 24 -8.673 -0.987 1.428 1.00 0.00 N ATOM 257 CA GLU A 24 -9.318 0.189 2.050 1.00 0.00 C ATOM 258 C GLU A 24 -10.119 1.018 1.045 1.00 0.00 C ATOM 259 O GLU A 24 -11.333 1.045 1.180 1.00 0.00 O ATOM 260 CB GLU A 24 -8.284 1.067 2.759 1.00 0.00 C ATOM 261 CG GLU A 24 -7.736 0.367 4.001 1.00 0.00 C ATOM 262 CD GLU A 24 -6.519 1.127 4.528 1.00 0.00 C ATOM 263 OE1 GLU A 24 -6.618 2.132 5.228 1.00 0.00 O ATOM 264 OE2 GLU A 24 -5.322 0.697 4.082 1.00 0.00 O ATOM 0 H GLU A 24 -7.659 -1.005 1.536 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.023 -0.195 2.787 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.467 1.297 2.076 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.739 2.016 3.042 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.506 0.316 4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.459 -0.659 3.759 1.00 0.00 H new ATOM 267 N VAL A 25 -9.472 1.448 -0.043 1.00 0.00 N ATOM 268 CA VAL A 25 -10.092 2.138 -1.204 1.00 0.00 C ATOM 269 C VAL A 25 -11.414 1.469 -1.644 1.00 0.00 C ATOM 270 O VAL A 25 -12.402 2.166 -1.839 1.00 0.00 O ATOM 271 CB VAL A 25 -9.089 2.282 -2.359 1.00 0.00 C ATOM 272 CG1 VAL A 25 -9.684 2.971 -3.593 1.00 0.00 C ATOM 273 CG2 VAL A 25 -7.868 3.112 -1.930 1.00 0.00 C ATOM 0 H VAL A 25 -8.465 1.326 -0.154 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.361 3.145 -0.884 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.808 1.261 -2.617 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.925 3.042 -4.372 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.529 2.390 -3.962 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.021 3.972 -3.324 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.174 3.198 -2.766 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.193 4.106 -1.624 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.369 2.621 -1.094 1.00 0.00 H new ATOM 275 N ALA A 26 -11.444 0.135 -1.620 1.00 0.00 N ATOM 276 CA ALA A 26 -12.649 -0.656 -1.915 1.00 0.00 C ATOM 277 C ALA A 26 -13.754 -0.433 -0.858 1.00 0.00 C ATOM 278 O ALA A 26 -14.690 0.315 -1.137 1.00 0.00 O ATOM 279 CB ALA A 26 -12.279 -2.141 -2.066 1.00 0.00 C ATOM 0 H ALA A 26 -10.629 -0.435 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.064 -0.314 -2.863 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.177 -2.719 -2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.565 -2.257 -2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.832 -2.501 -1.139 1.00 0.00 H new ATOM 281 N ARG A 27 -13.548 -0.910 0.369 1.00 0.00 N ATOM 282 CA ARG A 27 -14.461 -0.669 1.515 1.00 0.00 C ATOM 283 C ARG A 27 -14.871 0.806 1.702 1.00 0.00 C ATOM 284 O ARG A 27 -16.028 1.098 1.962 1.00 0.00 O ATOM 285 CB ARG A 27 -13.812 -1.178 2.809 1.00 0.00 C ATOM 286 CG ARG A 27 -14.120 -2.656 3.041 1.00 0.00 C ATOM 287 CD ARG A 27 -12.883 -3.549 3.003 1.00 0.00 C ATOM 288 NE ARG A 27 -13.261 -4.732 3.793 1.00 0.00 N ATOM 289 CZ ARG A 27 -13.818 -5.843 3.329 1.00 0.00 C ATOM 290 NH1 ARG A 27 -13.186 -6.658 2.493 1.00 0.00 N ATOM 291 NH2 ARG A 27 -14.732 -6.418 4.089 1.00 0.00 N ATOM 0 H ARG A 27 -12.738 -1.482 0.611 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.375 -1.217 1.287 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.733 -1.033 2.758 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -14.173 -0.592 3.654 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -14.611 -2.769 4.008 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -14.827 -2.995 2.283 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -12.621 -3.821 1.981 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.016 -3.046 3.431 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.077 -4.694 4.795 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -12.238 -6.439 2.186 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -13.648 -7.503 2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.980 -6.006 4.988 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.190 -7.274 3.777 1.00 0.00 H new ATOM 298 N LEU A 28 -13.916 1.699 1.431 1.00 0.00 N ATOM 299 CA LEU A 28 -14.072 3.160 1.363 1.00 0.00 C ATOM 300 C LEU A 28 -15.097 3.566 0.296 1.00 0.00 C ATOM 301 O LEU A 28 -16.162 4.052 0.652 1.00 0.00 O ATOM 302 CB LEU A 28 -12.689 3.769 1.133 1.00 0.00 C ATOM 303 CG LEU A 28 -12.687 5.226 0.658 1.00 0.00 C ATOM 304 CD1 LEU A 28 -13.056 6.168 1.811 1.00 0.00 C ATOM 305 CD2 LEU A 28 -11.324 5.615 0.089 1.00 0.00 C ATOM 0 H LEU A 28 -12.957 1.408 1.242 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.473 3.547 2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.123 3.706 2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.161 3.163 0.397 1.00 0.00 H new ATOM 0 HG LEU A 28 -13.432 5.320 -0.132 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -13.050 7.198 1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -14.050 5.918 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -12.331 6.058 2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -11.350 6.654 -0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.561 5.498 0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.086 4.971 -0.758 1.00 0.00 H new ATOM 307 N LYS A 29 -14.827 3.246 -0.968 1.00 0.00 N ATOM 308 CA LYS A 29 -15.718 3.585 -2.085 1.00 0.00 C ATOM 309 C LYS A 29 -17.128 2.950 -1.940 1.00 0.00 C ATOM 310 O LYS A 29 -18.126 3.546 -2.330 1.00 0.00 O ATOM 311 CB LYS A 29 -15.015 3.193 -3.378 1.00 0.00 C ATOM 312 CG LYS A 29 -15.360 4.181 -4.498 1.00 0.00 C ATOM 313 CD LYS A 29 -14.145 4.401 -5.395 1.00 0.00 C ATOM 314 CE LYS A 29 -14.461 5.411 -6.504 1.00 0.00 C ATOM 315 NZ LYS A 29 -13.268 5.678 -7.306 1.00 0.00 N ATOM 0 H LYS A 29 -13.985 2.744 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 29 -15.910 4.658 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.937 3.174 -3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.312 2.186 -3.669 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -16.193 3.798 -5.088 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -15.683 5.130 -4.070 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.307 4.761 -4.798 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.838 3.453 -5.837 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.256 5.024 -7.141 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.827 6.339 -6.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.498 6.364 -8.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.520 6.067 -6.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.936 4.793 -7.739 1.00 0.00 H new ATOM 320 N LYS A 30 -17.180 1.852 -1.181 1.00 0.00 N ATOM 321 CA LYS A 30 -18.437 1.174 -0.801 1.00 0.00 C ATOM 322 C LYS A 30 -19.170 1.892 0.361 1.00 0.00 C ATOM 323 O LYS A 30 -20.390 2.056 0.303 1.00 0.00 O ATOM 324 CB LYS A 30 -18.163 -0.303 -0.443 1.00 0.00 C ATOM 325 CG LYS A 30 -17.399 -1.077 -1.532 1.00 0.00 C ATOM 326 CD LYS A 30 -18.145 -1.345 -2.844 1.00 0.00 C ATOM 327 CE LYS A 30 -18.782 -2.732 -2.873 1.00 0.00 C ATOM 328 NZ LYS A 30 -20.075 -2.727 -2.174 1.00 0.00 N ATOM 0 H LYS A 30 -16.347 1.399 -0.806 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.100 1.215 -1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.592 -0.342 0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -19.113 -0.803 -0.254 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.489 -0.525 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.091 -2.036 -1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.918 -0.589 -2.981 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.452 -1.248 -3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.923 -3.051 -3.906 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.113 -3.454 -2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.038 -3.386 -1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.278 -1.768 -1.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.825 -3.024 -2.830 1.00 0.00 H new