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= -1.3 K(o=-1.3,f=-0.26) USER MOD Single : A 23 ASN : amide:sc= -1.94 K(o=-1.9,f=-5.4!) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= -0.0488 (180deg=-0.34) USER MOD Single : A 30 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00256) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.139 -1.235 -1.316 1.00 0.00 N ATOM 199 CA TYR A 19 -0.882 -2.446 -1.700 1.00 0.00 C ATOM 200 C TYR A 19 -2.108 -2.669 -0.785 1.00 0.00 C ATOM 201 O TYR A 19 -3.233 -2.615 -1.266 1.00 0.00 O ATOM 202 CB TYR A 19 0.012 -3.695 -1.691 1.00 0.00 C ATOM 203 CG TYR A 19 0.963 -3.764 -2.900 1.00 0.00 C ATOM 204 CD1 TYR A 19 0.463 -3.555 -4.195 1.00 0.00 C ATOM 205 CD2 TYR A 19 2.323 -4.100 -2.670 1.00 0.00 C ATOM 206 CE1 TYR A 19 1.342 -3.657 -5.299 1.00 0.00 C ATOM 207 CE2 TYR A 19 3.198 -4.185 -3.760 1.00 0.00 C ATOM 208 CZ TYR A 19 2.700 -3.963 -5.063 1.00 0.00 C ATOM 209 OH TYR A 19 3.550 -4.023 -6.118 1.00 0.00 O ATOM 0 HA TYR A 19 -1.231 -2.286 -2.720 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.599 -3.708 -0.773 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.617 -4.585 -1.680 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.580 -3.319 -4.347 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.678 -4.288 -1.667 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.980 -3.503 -6.305 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.241 -4.418 -3.606 1.00 0.00 H new ATOM 0 HH TYR A 19 4.451 -4.242 -5.800 1.00 0.00 H new ATOM 212 N HIS A 20 -1.883 -2.640 0.523 1.00 0.00 N ATOM 213 CA HIS A 20 -2.990 -2.753 1.491 1.00 0.00 C ATOM 214 C HIS A 20 -3.906 -1.501 1.494 1.00 0.00 C ATOM 215 O HIS A 20 -4.998 -1.560 2.025 1.00 0.00 O ATOM 216 CB HIS A 20 -2.529 -3.143 2.906 1.00 0.00 C ATOM 217 CG HIS A 20 -1.863 -2.094 3.807 1.00 0.00 C ATOM 218 ND1 HIS A 20 -0.946 -2.370 4.735 1.00 0.00 N ATOM 219 CD2 HIS A 20 -2.189 -0.820 3.966 1.00 0.00 C ATOM 220 CE1 HIS A 20 -0.730 -1.283 5.455 1.00 0.00 C ATOM 221 NE2 HIS A 20 -1.439 -0.296 4.932 1.00 0.00 N ATOM 0 H HIS A 20 -0.959 -2.541 0.944 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.598 -3.587 1.140 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.401 -3.523 3.439 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.831 -3.974 2.803 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.943 -0.291 3.402 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.087 -1.213 6.320 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.415 0.683 5.216 1.00 0.00 H new ATOM 225 N LEU A 21 -3.460 -0.390 0.906 1.00 0.00 N ATOM 226 CA LEU A 21 -4.255 0.848 0.767 1.00 0.00 C ATOM 227 C LEU A 21 -5.486 0.659 -0.155 1.00 0.00 C ATOM 228 O LEU A 21 -6.560 1.165 0.141 1.00 0.00 O ATOM 229 CB LEU A 21 -3.315 1.962 0.288 1.00 0.00 C ATOM 230 CG LEU A 21 -4.001 3.218 -0.264 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.717 4.029 0.821 1.00 0.00 C ATOM 232 CD2 LEU A 21 -2.971 4.085 -0.992 1.00 0.00 C ATOM 0 H LEU A 21 -2.525 -0.316 0.505 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.678 1.125 1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.675 2.256 1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.664 1.556 -0.486 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.771 2.891 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.184 4.906 0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.482 3.412 1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.995 4.348 1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.459 4.977 -1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.185 4.377 -0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.535 3.518 -1.815 1.00 0.00 H new ATOM 234 N GLU A 22 -5.322 -0.152 -1.194 1.00 0.00 N ATOM 235 CA GLU A 22 -6.433 -0.478 -2.116 1.00 0.00 C ATOM 236 C GLU A 22 -7.613 -1.167 -1.398 1.00 0.00 C ATOM 237 O GLU A 22 -8.763 -0.959 -1.781 1.00 0.00 O ATOM 238 CB GLU A 22 -5.924 -1.297 -3.318 1.00 0.00 C ATOM 239 CG GLU A 22 -5.706 -2.788 -3.020 1.00 0.00 C ATOM 240 CD GLU A 22 -5.013 -3.532 -4.153 1.00 0.00 C ATOM 241 OE1 GLU A 22 -5.346 -3.431 -5.330 1.00 0.00 O ATOM 242 OE2 GLU A 22 -4.034 -4.379 -3.792 1.00 0.00 O ATOM 0 H GLU A 22 -4.437 -0.601 -1.429 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.826 0.464 -2.499 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.638 -1.203 -4.136 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.984 -0.867 -3.664 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.111 -2.887 -2.112 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.670 -3.257 -2.822 1.00 0.00 H new ATOM 245 N ASN A 23 -7.314 -1.867 -0.301 1.00 0.00 N ATOM 246 CA ASN A 23 -8.325 -2.521 0.567 1.00 0.00 C ATOM 247 C ASN A 23 -9.381 -1.513 1.057 1.00 0.00 C ATOM 248 O ASN A 23 -10.569 -1.838 1.137 1.00 0.00 O ATOM 249 CB ASN A 23 -7.659 -3.248 1.754 1.00 0.00 C ATOM 250 CG ASN A 23 -7.430 -2.467 3.055 1.00 0.00 C ATOM 251 OD1 ASN A 23 -7.278 -1.255 3.140 1.00 0.00 O ATOM 252 ND2 ASN A 23 -7.458 -3.144 4.178 1.00 0.00 N ATOM 0 H ASN A 23 -6.356 -2.003 0.022 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.838 -3.270 -0.036 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.268 -4.119 1.993 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.692 -3.619 1.415 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.355 -2.658 5.069 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.582 -4.156 4.160 1.00 0.00 H new ATOM 256 N GLU A 24 -8.930 -0.273 1.206 1.00 0.00 N ATOM 257 CA GLU A 24 -9.720 0.868 1.691 1.00 0.00 C ATOM 258 C GLU A 24 -10.685 1.313 0.599 1.00 0.00 C ATOM 259 O GLU A 24 -11.882 1.162 0.788 1.00 0.00 O ATOM 260 CB GLU A 24 -8.826 2.003 2.175 1.00 0.00 C ATOM 261 CG GLU A 24 -9.643 3.047 2.949 1.00 0.00 C ATOM 262 CD GLU A 24 -9.436 2.943 4.463 1.00 0.00 C ATOM 263 OE1 GLU A 24 -9.785 1.984 5.139 1.00 0.00 O ATOM 264 OE2 GLU A 24 -8.815 3.994 5.031 1.00 0.00 O ATOM 0 H GLU A 24 -7.967 -0.018 0.986 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.304 0.558 2.558 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.038 1.604 2.814 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.337 2.476 1.323 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.362 4.046 2.614 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.701 2.920 2.720 1.00 0.00 H new ATOM 267 N VAL A 25 -10.157 1.720 -0.549 1.00 0.00 N ATOM 268 CA VAL A 25 -10.946 2.054 -1.764 1.00 0.00 C ATOM 269 C VAL A 25 -12.102 1.046 -2.011 1.00 0.00 C ATOM 270 O VAL A 25 -13.238 1.484 -2.156 1.00 0.00 O ATOM 271 CB VAL A 25 -9.999 2.220 -2.970 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.728 2.384 -4.312 1.00 0.00 C ATOM 273 CG2 VAL A 25 -9.119 3.460 -2.776 1.00 0.00 C ATOM 0 H VAL A 25 -9.152 1.834 -0.680 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.446 3.010 -1.610 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.414 1.301 -3.010 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.996 2.495 -5.112 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.343 1.504 -4.502 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -11.363 3.269 -4.275 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.453 3.571 -3.632 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.750 4.344 -2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.527 3.348 -1.868 1.00 0.00 H new ATOM 275 N ALA A 26 -11.825 -0.232 -1.770 1.00 0.00 N ATOM 276 CA ALA A 26 -12.829 -1.308 -1.851 1.00 0.00 C ATOM 277 C ALA A 26 -13.940 -1.177 -0.780 1.00 0.00 C ATOM 278 O ALA A 26 -15.056 -0.803 -1.110 1.00 0.00 O ATOM 279 CB ALA A 26 -12.127 -2.671 -1.782 1.00 0.00 C ATOM 0 H ALA A 26 -10.895 -0.560 -1.511 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.339 -1.219 -2.810 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.870 -3.466 -1.842 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.429 -2.763 -2.614 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.583 -2.753 -0.841 1.00 0.00 H new ATOM 281 N ARG A 27 -13.568 -1.339 0.487 1.00 0.00 N ATOM 282 CA ARG A 27 -14.481 -1.178 1.652 1.00 0.00 C ATOM 283 C ARG A 27 -15.244 0.171 1.655 1.00 0.00 C ATOM 284 O ARG A 27 -16.444 0.211 1.871 1.00 0.00 O ATOM 285 CB ARG A 27 -13.648 -1.418 2.925 1.00 0.00 C ATOM 286 CG ARG A 27 -12.808 -0.219 3.401 1.00 0.00 C ATOM 287 CD ARG A 27 -11.744 -0.505 4.484 1.00 0.00 C ATOM 288 NE ARG A 27 -12.244 -1.347 5.580 1.00 0.00 N ATOM 289 CZ ARG A 27 -13.457 -1.265 6.144 1.00 0.00 C ATOM 290 NH1 ARG A 27 -13.977 -0.107 6.526 1.00 0.00 N ATOM 291 NH2 ARG A 27 -14.029 -2.383 6.514 1.00 0.00 N ATOM 0 H ARG A 27 -12.616 -1.589 0.754 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.284 -1.913 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -14.322 -1.710 3.730 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.980 -2.261 2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.305 0.210 2.534 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -13.488 0.542 3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.887 -0.994 4.021 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.389 0.441 4.894 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.610 -2.058 5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.451 0.757 6.394 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -14.903 -0.080 6.952 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.551 -3.273 6.369 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -14.952 -2.364 6.947 1.00 0.00 H new ATOM 298 N LEU A 28 -14.546 1.216 1.212 1.00 0.00 N ATOM 299 CA LEU A 28 -15.029 2.595 1.011 1.00 0.00 C ATOM 300 C LEU A 28 -16.111 2.684 -0.072 1.00 0.00 C ATOM 301 O LEU A 28 -17.199 3.184 0.182 1.00 0.00 O ATOM 302 CB LEU A 28 -13.795 3.468 0.704 1.00 0.00 C ATOM 303 CG LEU A 28 -14.068 4.769 -0.071 1.00 0.00 C ATOM 304 CD1 LEU A 28 -14.796 5.795 0.799 1.00 0.00 C ATOM 305 CD2 LEU A 28 -12.767 5.346 -0.606 1.00 0.00 C ATOM 0 H LEU A 28 -13.561 1.123 0.965 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.523 2.959 1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -13.312 3.724 1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.084 2.870 0.133 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.718 4.530 -0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.973 6.702 0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.750 5.382 1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.185 6.033 1.669 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.974 6.266 -1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -12.095 5.561 0.225 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.297 4.625 -1.275 1.00 0.00 H new ATOM 307 N LYS A 29 -15.797 2.160 -1.255 1.00 0.00 N ATOM 308 CA LYS A 29 -16.757 2.120 -2.379 1.00 0.00 C ATOM 309 C LYS A 29 -18.000 1.279 -2.020 1.00 0.00 C ATOM 310 O LYS A 29 -19.108 1.606 -2.428 1.00 0.00 O ATOM 311 CB LYS A 29 -16.031 1.567 -3.602 1.00 0.00 C ATOM 312 CG LYS A 29 -16.632 2.110 -4.896 1.00 0.00 C ATOM 313 CD LYS A 29 -15.594 2.939 -5.659 1.00 0.00 C ATOM 314 CE LYS A 29 -16.175 3.566 -6.934 1.00 0.00 C ATOM 315 NZ LYS A 29 -17.298 4.459 -6.615 1.00 0.00 N ATOM 0 H LYS A 29 -14.886 1.754 -1.470 1.00 0.00 H new ATOM 0 HA LYS A 29 -17.121 3.124 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.975 1.830 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.088 0.479 -3.600 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -16.977 1.285 -5.519 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -17.503 2.725 -4.670 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.213 3.727 -5.010 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.747 2.305 -5.921 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.398 4.125 -7.456 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -16.511 2.780 -7.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.509 5.059 -7.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -18.136 3.891 -6.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -17.045 5.060 -5.805 1.00 0.00 H new ATOM 320 N LYS A 30 -17.813 0.332 -1.094 1.00 0.00 N ATOM 321 CA LYS A 30 -18.907 -0.456 -0.489 1.00 0.00 C ATOM 322 C LYS A 30 -19.728 0.286 0.576 1.00 0.00 C ATOM 323 O LYS A 30 -20.929 0.058 0.704 1.00 0.00 O ATOM 324 CB LYS A 30 -18.362 -1.781 0.046 1.00 0.00 C ATOM 325 CG LYS A 30 -17.938 -2.759 -1.058 1.00 0.00 C ATOM 326 CD LYS A 30 -19.104 -3.074 -2.005 1.00 0.00 C ATOM 327 CE LYS A 30 -19.199 -4.559 -2.366 1.00 0.00 C ATOM 328 NZ LYS A 30 -18.021 -4.994 -3.129 1.00 0.00 N ATOM 0 H LYS A 30 -16.891 0.084 -0.736 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.619 -0.646 -1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.506 -1.579 0.690 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -19.123 -2.254 0.667 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.111 -2.333 -1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.573 -3.682 -0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -20.038 -2.759 -1.540 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.990 -2.490 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.286 -5.153 -1.456 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.101 -4.737 -2.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -18.127 -5.995 -3.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -17.934 -4.419 -3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -17.167 -4.876 -2.547 1.00 0.00 H new