USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 8 LYS NZ :NH3+ -138:sc= -0.119 (180deg=-0.938) USER MOD Single : A 18 ASN : amide:sc= -8.61! C(o=-8.6!,f=-4.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.868 0.761 6.302 1.00 0.00 N ATOM 60 CA LEU A 5 8.786 1.582 5.065 1.00 0.00 C ATOM 61 C LEU A 5 10.146 2.230 4.799 1.00 0.00 C ATOM 62 O LEU A 5 10.458 2.614 3.689 1.00 0.00 O ATOM 63 CB LEU A 5 7.729 2.676 5.238 1.00 0.00 C ATOM 64 CG LEU A 5 6.337 2.042 5.277 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.256 1.053 6.442 1.00 0.00 C ATOM 66 CD2 LEU A 5 5.284 3.137 5.463 1.00 0.00 C ATOM 0 HA LEU A 5 8.510 0.944 4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.913 3.231 6.158 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.792 3.390 4.417 1.00 0.00 H new ATOM 0 HG LEU A 5 6.153 1.514 4.341 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.264 0.602 6.468 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.006 0.273 6.310 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.441 1.579 7.379 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.292 2.687 5.491 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.469 3.665 6.398 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.340 3.840 4.632 1.00 0.00 H new ATOM 78 N ALA A 6 10.959 2.352 5.813 1.00 0.00 N ATOM 79 CA ALA A 6 12.303 2.976 5.617 1.00 0.00 C ATOM 80 C ALA A 6 13.301 1.908 5.164 1.00 0.00 C ATOM 81 O ALA A 6 14.172 2.164 4.355 1.00 0.00 O ATOM 82 CB ALA A 6 12.791 3.608 6.929 1.00 0.00 C ATOM 0 H ALA A 6 10.754 2.049 6.765 1.00 0.00 H new ATOM 0 HA ALA A 6 12.225 3.753 4.856 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.771 4.059 6.773 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.085 4.375 7.248 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.864 2.839 7.698 1.00 0.00 H new ATOM 105 N LYS A 8 12.695 -0.546 3.314 1.00 0.00 N ATOM 106 CA LYS A 8 12.411 -0.884 1.889 1.00 0.00 C ATOM 107 C LYS A 8 12.841 0.274 0.981 1.00 0.00 C ATOM 108 O LYS A 8 13.295 0.064 -0.127 1.00 0.00 O ATOM 109 CB LYS A 8 10.913 -1.146 1.715 1.00 0.00 C ATOM 110 CG LYS A 8 10.623 -2.626 1.967 1.00 0.00 C ATOM 111 CD LYS A 8 9.112 -2.862 1.927 1.00 0.00 C ATOM 112 CE LYS A 8 8.827 -4.354 2.092 1.00 0.00 C ATOM 113 NZ LYS A 8 9.498 -5.111 0.998 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.971 -1.778 1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.342 -0.529 2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.599 -0.869 0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.118 -3.238 1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.024 -2.927 2.935 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.623 -2.297 2.721 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.702 -2.504 0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.187 -4.699 3.061 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.752 -4.535 2.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.857 -5.850 0.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.739 -4.461 0.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.366 -5.552 1.363 1.00 0.00 H new ATOM 127 N ALA A 9 12.706 1.493 1.431 1.00 0.00 N ATOM 128 CA ALA A 9 13.114 2.646 0.581 1.00 0.00 C ATOM 129 C ALA A 9 14.641 2.707 0.517 1.00 0.00 C ATOM 130 O ALA A 9 15.229 2.732 -0.547 1.00 0.00 O ATOM 131 CB ALA A 9 12.574 3.944 1.184 1.00 0.00 C ATOM 0 H ALA A 9 12.332 1.738 2.348 1.00 0.00 H new ATOM 0 HA ALA A 9 12.710 2.522 -0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.873 4.787 0.561 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.486 3.897 1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.977 4.074 2.188 1.00 0.00 H new ATOM 137 N ALA A 10 15.289 2.730 1.650 1.00 0.00 N ATOM 138 CA ALA A 10 16.777 2.788 1.655 1.00 0.00 C ATOM 139 C ALA A 10 17.338 1.575 0.910 1.00 0.00 C ATOM 140 O ALA A 10 18.397 1.634 0.316 1.00 0.00 O ATOM 141 CB ALA A 10 17.283 2.778 3.100 1.00 0.00 C ATOM 0 H ALA A 10 14.852 2.711 2.571 1.00 0.00 H new ATOM 0 HA ALA A 10 17.106 3.702 1.161 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.372 2.820 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.884 3.642 3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.954 1.864 3.595 1.00 0.00 H new ATOM 164 N PHE A 12 15.894 -0.152 -1.784 1.00 0.00 N ATOM 165 CA PHE A 12 15.801 0.066 -3.278 1.00 0.00 C ATOM 166 C PHE A 12 17.034 0.865 -3.699 1.00 0.00 C ATOM 167 O PHE A 12 17.542 0.715 -4.792 1.00 0.00 O ATOM 168 CB PHE A 12 14.519 0.837 -3.707 1.00 0.00 C ATOM 169 CG PHE A 12 14.605 1.142 -5.203 1.00 0.00 C ATOM 170 CD1 PHE A 12 14.652 0.092 -6.141 1.00 0.00 C ATOM 171 CD2 PHE A 12 14.642 2.473 -5.659 1.00 0.00 C ATOM 172 CE1 PHE A 12 14.733 0.374 -7.510 1.00 0.00 C ATOM 173 CE2 PHE A 12 14.722 2.746 -7.031 1.00 0.00 C ATOM 174 CZ PHE A 12 14.768 1.698 -7.954 1.00 0.00 C ATOM 0 HA PHE A 12 15.751 -0.908 -3.765 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.631 0.242 -3.494 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.427 1.762 -3.138 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.625 -0.933 -5.803 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.609 3.286 -4.949 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.769 -0.435 -8.225 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.748 3.769 -7.376 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.831 1.912 -9.011 1.00 0.00 H new ATOM 184 N ALA A 13 17.533 1.702 -2.824 1.00 0.00 N ATOM 185 CA ALA A 13 18.756 2.496 -3.168 1.00 0.00 C ATOM 186 C ALA A 13 19.929 1.538 -3.406 1.00 0.00 C ATOM 187 O ALA A 13 20.565 1.569 -4.441 1.00 0.00 O ATOM 188 CB ALA A 13 19.116 3.460 -2.028 1.00 0.00 C ATOM 0 H ALA A 13 17.151 1.870 -1.893 1.00 0.00 H new ATOM 0 HA ALA A 13 18.554 3.077 -4.068 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.007 4.027 -2.298 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.287 4.147 -1.857 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.310 2.892 -1.118 1.00 0.00 H new ATOM 194 N ARG A 14 20.225 0.683 -2.457 1.00 0.00 N ATOM 195 CA ARG A 14 21.354 -0.269 -2.638 1.00 0.00 C ATOM 196 C ARG A 14 21.276 -0.889 -4.034 1.00 0.00 C ATOM 197 O ARG A 14 22.262 -0.982 -4.734 1.00 0.00 O ATOM 198 CB ARG A 14 21.251 -1.378 -1.586 1.00 0.00 C ATOM 199 CG ARG A 14 21.070 -0.758 -0.198 1.00 0.00 C ATOM 200 CD ARG A 14 22.303 0.073 0.163 1.00 0.00 C ATOM 201 NE ARG A 14 23.533 -0.738 -0.060 1.00 0.00 N ATOM 202 CZ ARG A 14 24.708 -0.207 0.135 1.00 0.00 C ATOM 203 NH1 ARG A 14 25.590 -0.824 0.873 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 25.003 0.942 -0.406 1.00 0.00 N ATOM 0 H ARG A 14 19.731 0.607 -1.568 1.00 0.00 H new ATOM 0 HA ARG A 14 22.301 0.259 -2.525 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.410 -2.033 -1.815 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.149 -1.995 -1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.180 -0.129 -0.184 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.919 -1.542 0.544 1.00 0.00 H new ATOM 0 HD2 ARG A 14 22.336 0.977 -0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.248 0.391 1.204 1.00 0.00 H new ATOM 0 HE ARG A 14 23.456 -1.708 -0.365 1.00 0.00 H new ATOM 0 HH11 ARG A 14 25.361 -1.722 1.298 1.00 0.00 H new ATOM 0 HH12 ARG A 14 26.509 -0.408 1.025 1.00 0.00 H new ATOM 0 HH21 ARG A 14 24.315 1.426 -0.982 1.00 0.00 H new ATOM 0 HH22 ARG A 14 25.922 1.357 -0.253 1.00 0.00 H new ATOM 235 N LEU A 16 19.486 0.297 -6.707 1.00 0.00 N ATOM 236 CA LEU A 16 19.624 1.401 -7.695 1.00 0.00 C ATOM 237 C LEU A 16 21.104 1.742 -7.873 1.00 0.00 C ATOM 238 O LEU A 16 21.514 2.260 -8.893 1.00 0.00 O ATOM 239 CB LEU A 16 18.872 2.637 -7.193 1.00 0.00 C ATOM 240 CG LEU A 16 18.774 3.667 -8.320 1.00 0.00 C ATOM 241 CD1 LEU A 16 17.446 4.418 -8.213 1.00 0.00 C ATOM 242 CD2 LEU A 16 19.931 4.663 -8.203 1.00 0.00 C ATOM 0 HA LEU A 16 19.205 1.086 -8.651 1.00 0.00 H new ATOM 0 HB2 LEU A 16 17.875 2.356 -6.855 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.390 3.068 -6.336 1.00 0.00 H new ATOM 0 HG LEU A 16 18.827 3.157 -9.282 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.377 5.152 -9.016 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.621 3.711 -8.295 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.393 4.927 -7.251 1.00 0.00 H new ATOM 0 HD21 LEU A 16 19.862 5.397 -9.006 1.00 0.00 H new ATOM 0 HD22 LEU A 16 19.877 5.172 -7.240 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.879 4.130 -8.279 1.00 0.00 H new ATOM 254 N ALA A 17 21.913 1.451 -6.889 1.00 0.00 N ATOM 255 CA ALA A 17 23.366 1.757 -7.004 1.00 0.00 C ATOM 256 C ALA A 17 24.042 0.691 -7.870 1.00 0.00 C ATOM 257 O ALA A 17 24.972 0.970 -8.601 1.00 0.00 O ATOM 258 CB ALA A 17 24.000 1.762 -5.611 1.00 0.00 C ATOM 0 H ALA A 17 21.629 1.015 -6.012 1.00 0.00 H new ATOM 0 HA ALA A 17 23.497 2.737 -7.464 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.063 1.986 -5.696 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.518 2.520 -4.994 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.871 0.783 -5.149 1.00 0.00 H new ATOM 264 N ASN A 18 23.579 -0.527 -7.795 1.00 0.00 N ATOM 265 CA ASN A 18 24.201 -1.610 -8.623 1.00 0.00 C ATOM 266 C ASN A 18 23.922 -1.339 -10.103 1.00 0.00 C ATOM 267 O ASN A 18 24.483 -1.971 -10.974 1.00 0.00 O ATOM 268 CB ASN A 18 23.613 -2.973 -8.238 1.00 0.00 C ATOM 269 CG ASN A 18 23.299 -2.993 -6.742 1.00 0.00 C ATOM 270 OD1 ASN A 18 22.600 -3.865 -6.267 1.00 0.00 O ATOM 271 ND2 ASN A 18 23.798 -2.066 -5.971 1.00 0.00 N ATOM 0 H ASN A 18 22.803 -0.822 -7.202 1.00 0.00 H new ATOM 0 HA ASN A 18 25.276 -1.622 -8.444 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.707 -3.165 -8.812 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.319 -3.767 -8.482 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.601 -2.074 -4.970 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.385 -1.333 -6.369 1.00 0.00 H new ATOM 278 N TYR A 19 23.058 -0.404 -10.394 1.00 0.00 N ATOM 279 CA TYR A 19 22.745 -0.096 -11.813 1.00 0.00 C ATOM 280 C TYR A 19 23.477 1.182 -12.229 1.00 0.00 C ATOM 281 O TYR A 19 23.539 1.513 -13.396 1.00 0.00 O ATOM 282 CB TYR A 19 21.238 0.105 -11.961 1.00 0.00 C ATOM 283 CG TYR A 19 20.959 0.928 -13.191 1.00 0.00 C ATOM 284 CD1 TYR A 19 21.208 2.304 -13.182 1.00 0.00 C ATOM 285 CD2 TYR A 19 20.451 0.313 -14.337 1.00 0.00 C ATOM 286 CE1 TYR A 19 20.947 3.068 -14.326 1.00 0.00 C ATOM 287 CE2 TYR A 19 20.189 1.075 -15.482 1.00 0.00 C ATOM 288 CZ TYR A 19 20.437 2.453 -15.476 1.00 0.00 C ATOM 289 OH TYR A 19 20.180 3.206 -16.605 1.00 0.00 O ATOM 0 H TYR A 19 22.556 0.159 -9.707 1.00 0.00 H new ATOM 0 HA TYR A 19 23.068 -0.920 -12.449 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.737 -0.860 -12.035 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.839 0.604 -11.078 1.00 0.00 H new ATOM 0 HD1 TYR A 19 21.601 2.777 -12.294 1.00 0.00 H new ATOM 0 HD2 TYR A 19 20.260 -0.750 -14.340 1.00 0.00 H new ATOM 0 HE1 TYR A 19 21.139 4.131 -14.321 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.796 0.600 -16.369 1.00 0.00 H new ATOM 0 HH TYR A 19 19.831 2.625 -17.313 1.00 0.00 H new