USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0596) USER MOD Single : A 16 GLN : amide:sc= 0.961 K(o=0.96,f=-0.38) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.0133 X(o=-0.013,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ASP A 12 3.459 1.874 0.622 1.00 0.00 N ATOM 138 CA ASP A 12 2.297 1.707 1.497 1.00 0.00 C ATOM 139 C ASP A 12 1.205 2.722 1.202 1.00 0.00 C ATOM 140 O ASP A 12 0.041 2.458 1.443 1.00 0.00 O ATOM 141 CB ASP A 12 2.701 1.740 2.974 1.00 0.00 C ATOM 142 CG ASP A 12 1.545 1.465 3.923 1.00 0.00 C ATOM 143 OD1 ASP A 12 0.980 0.367 3.882 1.00 0.00 O ATOM 144 OD2 ASP A 12 1.243 2.310 4.783 1.00 0.00 O ATOM 0 HA ASP A 12 1.881 0.722 1.285 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.485 1.002 3.145 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.126 2.717 3.205 1.00 0.00 H new ATOM 149 N LYS A 13 1.583 3.873 0.633 1.00 0.00 N ATOM 150 CA LYS A 13 0.594 4.879 0.236 1.00 0.00 C ATOM 151 C LYS A 13 -0.451 4.263 -0.690 1.00 0.00 C ATOM 152 O LYS A 13 -1.640 4.316 -0.413 1.00 0.00 O ATOM 153 CB LYS A 13 1.243 6.079 -0.473 1.00 0.00 C ATOM 154 CG LYS A 13 0.217 7.068 -1.051 1.00 0.00 C ATOM 155 CD LYS A 13 -0.626 7.740 0.030 1.00 0.00 C ATOM 156 CE LYS A 13 -1.833 8.454 -0.570 1.00 0.00 C ATOM 157 NZ LYS A 13 -1.458 9.461 -1.576 1.00 0.00 N ATOM 0 H LYS A 13 2.552 4.128 0.440 1.00 0.00 H new ATOM 0 HA LYS A 13 0.121 5.235 1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.887 6.604 0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.881 5.715 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.739 7.832 -1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.440 6.541 -1.743 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.963 6.992 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.014 8.456 0.579 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.494 7.718 -1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.397 8.937 0.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.299 10.007 -1.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.744 10.103 -1.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.065 8.986 -2.413 1.00 0.00 H new ATOM 171 N LEU A 14 0.008 3.637 -1.756 1.00 0.00 N ATOM 172 CA LEU A 14 -0.899 3.040 -2.714 1.00 0.00 C ATOM 173 C LEU A 14 -1.526 1.783 -2.164 1.00 0.00 C ATOM 174 O LEU A 14 -2.609 1.414 -2.566 1.00 0.00 O ATOM 175 CB LEU A 14 -0.244 2.781 -4.089 1.00 0.00 C ATOM 176 CG LEU A 14 0.012 4.007 -5.005 1.00 0.00 C ATOM 177 CD1 LEU A 14 -1.272 4.771 -5.277 1.00 0.00 C ATOM 178 CD2 LEU A 14 1.076 4.929 -4.445 1.00 0.00 C ATOM 0 H LEU A 14 0.997 3.529 -1.979 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.689 3.772 -2.883 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.711 2.284 -3.918 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.875 2.080 -4.635 1.00 0.00 H new ATOM 0 HG LEU A 14 0.386 3.617 -5.952 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.058 5.624 -5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.989 4.114 -5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.692 5.124 -4.335 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.220 5.772 -5.121 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.761 5.297 -3.468 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.014 4.383 -4.342 1.00 0.00 H new ATOM 190 N TRP A 15 -0.847 1.151 -1.224 1.00 0.00 N ATOM 191 CA TRP A 15 -1.346 -0.055 -0.569 1.00 0.00 C ATOM 192 C TRP A 15 -2.640 0.309 0.160 1.00 0.00 C ATOM 193 O TRP A 15 -3.695 -0.333 -0.011 1.00 0.00 O ATOM 194 CB TRP A 15 -0.309 -0.535 0.466 1.00 0.00 C ATOM 195 CG TRP A 15 -0.462 -1.929 0.995 1.00 0.00 C ATOM 196 CD1 TRP A 15 0.383 -2.951 0.761 1.00 0.00 C ATOM 197 CD2 TRP A 15 -1.493 -2.451 1.835 1.00 0.00 C ATOM 198 NE1 TRP A 15 -0.044 -4.080 1.409 1.00 0.00 N ATOM 199 CE2 TRP A 15 -1.198 -3.801 2.068 1.00 0.00 C ATOM 200 CE3 TRP A 15 -2.626 -1.914 2.406 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -2.008 -4.610 2.855 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -3.421 -2.703 3.164 1.00 0.00 C ATOM 203 CH2 TRP A 15 -3.121 -4.033 3.389 1.00 0.00 C ATOM 0 H TRP A 15 0.067 1.456 -0.890 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.522 -0.843 -1.301 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.680 -0.451 0.016 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.334 0.152 1.312 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.271 -2.889 0.149 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.428 -4.984 1.398 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.876 -0.875 2.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.767 -5.647 3.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.313 -2.283 3.605 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.783 -4.628 4.001 1.00 0.00 H new ATOM 214 N GLN A 16 -2.566 1.395 0.912 1.00 0.00 N ATOM 215 CA GLN A 16 -3.668 1.877 1.737 1.00 0.00 C ATOM 216 C GLN A 16 -4.794 2.457 0.888 1.00 0.00 C ATOM 217 O GLN A 16 -5.845 2.840 1.406 1.00 0.00 O ATOM 218 CB GLN A 16 -3.168 2.933 2.722 1.00 0.00 C ATOM 219 CG GLN A 16 -2.066 2.437 3.639 1.00 0.00 C ATOM 220 CD GLN A 16 -2.491 1.330 4.565 1.00 0.00 C ATOM 221 OE1 GLN A 16 -3.647 1.256 4.998 1.00 0.00 O ATOM 222 NE2 GLN A 16 -1.587 0.440 4.853 1.00 0.00 N ATOM 0 H GLN A 16 -1.729 1.976 0.969 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.064 1.024 2.287 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.803 3.795 2.163 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.006 3.277 3.328 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.232 2.088 3.031 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.699 3.273 4.234 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.643 0.532 4.478 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.822 -0.350 5.454 1.00 0.00 H new ATOM 231 N ILE A 17 -4.561 2.529 -0.401 1.00 0.00 N ATOM 232 CA ILE A 17 -5.522 3.048 -1.346 1.00 0.00 C ATOM 233 C ILE A 17 -5.892 1.905 -2.345 1.00 0.00 C ATOM 234 O ILE A 17 -6.508 2.117 -3.395 1.00 0.00 O ATOM 235 CB ILE A 17 -4.919 4.321 -2.094 1.00 0.00 C ATOM 236 CG1 ILE A 17 -4.431 5.397 -1.093 1.00 0.00 C ATOM 237 CG2 ILE A 17 -5.911 4.963 -3.053 1.00 0.00 C ATOM 238 CD1 ILE A 17 -5.503 5.980 -0.189 1.00 0.00 C ATOM 0 H ILE A 17 -3.687 2.225 -0.829 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.428 3.377 -0.836 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.073 3.944 -2.668 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.651 4.961 -0.469 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.972 6.210 -1.655 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.447 5.824 -3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.204 4.238 -3.812 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.793 5.287 -2.501 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.057 6.723 0.472 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.274 6.452 -0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.948 5.184 0.408 1.00 0.00 H new ATOM 250 N TYR A 18 -5.540 0.682 -1.981 1.00 0.00 N ATOM 251 CA TYR A 18 -5.759 -0.461 -2.863 1.00 0.00 C ATOM 252 C TYR A 18 -6.252 -1.714 -2.118 1.00 0.00 C ATOM 253 O TYR A 18 -7.101 -2.450 -2.623 1.00 0.00 O ATOM 254 CB TYR A 18 -4.476 -0.679 -3.700 1.00 0.00 C ATOM 255 CG TYR A 18 -3.814 -2.032 -3.714 1.00 0.00 C ATOM 256 CD1 TYR A 18 -3.037 -2.434 -2.654 1.00 0.00 C ATOM 257 CD2 TYR A 18 -3.888 -2.855 -4.830 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.343 -3.624 -2.686 1.00 0.00 C ATOM 259 CE2 TYR A 18 -3.216 -4.056 -4.869 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.443 -4.436 -3.797 1.00 0.00 C ATOM 261 OH TYR A 18 -1.734 -5.609 -3.855 1.00 0.00 O ATOM 0 H TYR A 18 -5.104 0.453 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.581 -0.246 -3.546 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.713 -0.422 -4.732 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.735 0.042 -3.354 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.969 -1.805 -1.779 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.481 -2.549 -5.679 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.727 -3.918 -1.849 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.295 -4.695 -5.736 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.919 -6.061 -4.705 1.00 0.00 H new ATOM 271 N LEU A 19 -5.723 -1.956 -0.940 1.00 0.00 N ATOM 272 CA LEU A 19 -6.152 -3.095 -0.126 1.00 0.00 C ATOM 273 C LEU A 19 -6.907 -2.653 1.101 1.00 0.00 C ATOM 274 O LEU A 19 -7.618 -3.436 1.735 1.00 0.00 O ATOM 275 CB LEU A 19 -4.962 -3.958 0.274 1.00 0.00 C ATOM 276 CG LEU A 19 -4.602 -5.102 -0.661 1.00 0.00 C ATOM 277 CD1 LEU A 19 -3.354 -5.811 -0.172 1.00 0.00 C ATOM 278 CD2 LEU A 19 -5.745 -6.075 -0.717 1.00 0.00 C ATOM 0 H LEU A 19 -4.993 -1.384 -0.515 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.828 -3.690 -0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.090 -3.311 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.161 -4.375 1.261 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.409 -4.701 -1.656 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.109 -6.627 -0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.524 -5.105 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.530 -6.211 0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.491 -6.897 -1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.938 -6.467 0.282 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.636 -5.568 -1.087 1.00 0.00 H new ATOM 290 N ASN A 20 -6.756 -1.419 1.431 1.00 0.00 N ATOM 291 CA ASN A 20 -7.386 -0.863 2.588 1.00 0.00 C ATOM 292 C ASN A 20 -8.557 -0.011 2.163 1.00 0.00 C ATOM 293 O ASN A 20 -8.354 1.140 1.749 1.00 0.00 O ATOM 294 CB ASN A 20 -6.361 -0.087 3.412 1.00 0.00 C ATOM 295 CG ASN A 20 -6.943 0.683 4.578 1.00 0.00 C ATOM 296 OD1 ASN A 20 -7.080 0.155 5.680 1.00 0.00 O ATOM 297 ND2 ASN A 20 -7.262 1.923 4.354 1.00 0.00 N ATOM 298 OXT ASN A 20 -9.694 -0.512 2.192 1.00 0.00 O ATOM 0 H ASN A 20 -6.187 -0.756 0.904 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.775 -1.656 3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -5.615 -0.786 3.791 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -5.840 0.611 2.756 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -7.642 2.496 5.108 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.133 2.323 3.425 1.00 0.00 H new