USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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 : A1490 MET CE :methyl 143:sc= -7.15! (180deg=-10.4!) USER MOD Single : A1491 THR OG1 : rot 180:sc= -0.463 USER MOD Single : A1494 GLN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A1495 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A1496 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A1497 TYR OH : rot 180:sc= 0 USER MOD Single : A1498 TYR OH : rot 76:sc= 1.28 USER MOD Single : A1499 ASN : amide:sc= -3.25 K(o=-3.2,f=-12!) USER MOD Single : A1501 MET CE :methyl 161:sc= -9.5! (180deg=-11.1!) USER MOD Single : A1502 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.0501) USER MOD ----------------------------------------------------------------- ATOM 62 N MET A1490 6.709 -0.512 2.620 1.00 0.00 N ATOM 63 CA MET A1490 5.666 0.030 1.714 1.00 0.00 C ATOM 64 C MET A1490 6.232 1.255 0.995 1.00 0.00 C ATOM 65 O MET A1490 7.426 1.481 0.986 1.00 0.00 O ATOM 66 CB MET A1490 4.435 0.434 2.531 1.00 0.00 C ATOM 67 CG MET A1490 3.939 -0.763 3.346 1.00 0.00 C ATOM 68 SD MET A1490 2.648 -1.639 2.424 1.00 0.00 S ATOM 69 CE MET A1490 1.425 -0.303 2.409 1.00 0.00 C ATOM 0 HA MET A1490 5.375 -0.727 0.985 1.00 0.00 H new ATOM 0 HB2 MET A1490 4.684 1.261 3.196 1.00 0.00 H new ATOM 0 HB3 MET A1490 3.646 0.786 1.867 1.00 0.00 H new ATOM 0 HG2 MET A1490 4.768 -1.438 3.560 1.00 0.00 H new ATOM 0 HG3 MET A1490 3.548 -0.425 4.305 1.00 0.00 H new ATOM 0 HE1 MET A1490 0.898 -0.303 1.455 1.00 0.00 H new ATOM 0 HE2 MET A1490 0.710 -0.455 3.218 1.00 0.00 H new ATOM 0 HE3 MET A1490 1.929 0.654 2.545 1.00 0.00 H new ATOM 79 N THR A1491 5.383 2.041 0.395 1.00 0.00 N ATOM 80 CA THR A1491 5.855 3.257 -0.330 1.00 0.00 C ATOM 81 C THR A1491 4.737 4.298 -0.334 1.00 0.00 C ATOM 82 O THR A1491 3.757 4.169 0.375 1.00 0.00 O ATOM 83 CB THR A1491 6.212 2.893 -1.777 1.00 0.00 C ATOM 84 OG1 THR A1491 5.023 2.592 -2.493 1.00 0.00 O ATOM 85 CG2 THR A1491 7.142 1.677 -1.797 1.00 0.00 C ATOM 0 H THR A1491 4.374 1.893 0.375 1.00 0.00 H new ATOM 0 HA THR A1491 6.738 3.658 0.168 1.00 0.00 H new ATOM 0 HB THR A1491 6.719 3.737 -2.244 1.00 0.00 H new ATOM 0 HG1 THR A1491 5.248 2.361 -3.418 1.00 0.00 H new ATOM 0 HG21 THR A1491 7.390 1.426 -2.828 1.00 0.00 H new ATOM 0 HG22 THR A1491 8.056 1.909 -1.250 1.00 0.00 H new ATOM 0 HG23 THR A1491 6.643 0.830 -1.327 1.00 0.00 H new ATOM 90 N GLU A1492 4.873 5.324 -1.133 1.00 0.00 N ATOM 91 CA GLU A1492 3.816 6.375 -1.194 1.00 0.00 C ATOM 92 C GLU A1492 2.590 5.825 -1.928 1.00 0.00 C ATOM 93 O GLU A1492 1.474 6.249 -1.694 1.00 0.00 O ATOM 94 CB GLU A1492 4.354 7.596 -1.944 1.00 0.00 C ATOM 95 CG GLU A1492 4.949 8.589 -0.944 1.00 0.00 C ATOM 96 CD GLU A1492 5.973 9.476 -1.654 1.00 0.00 C ATOM 97 OE1 GLU A1492 6.865 8.932 -2.283 1.00 0.00 O ATOM 98 OE2 GLU A1492 5.848 10.685 -1.557 1.00 0.00 O ATOM 0 H GLU A1492 5.673 5.479 -1.747 1.00 0.00 H new ATOM 0 HA GLU A1492 3.533 6.665 -0.182 1.00 0.00 H new ATOM 0 HB2 GLU A1492 5.113 7.289 -2.663 1.00 0.00 H new ATOM 0 HB3 GLU A1492 3.552 8.070 -2.510 1.00 0.00 H new ATOM 0 HG2 GLU A1492 4.159 9.202 -0.511 1.00 0.00 H new ATOM 0 HG3 GLU A1492 5.424 8.053 -0.122 1.00 0.00 H new ATOM 105 N GLU A1493 2.792 4.886 -2.821 1.00 0.00 N ATOM 106 CA GLU A1493 1.650 4.307 -3.581 1.00 0.00 C ATOM 107 C GLU A1493 1.027 3.152 -2.790 1.00 0.00 C ATOM 108 O GLU A1493 -0.169 3.111 -2.587 1.00 0.00 O ATOM 109 CB GLU A1493 2.152 3.785 -4.929 1.00 0.00 C ATOM 110 CG GLU A1493 0.960 3.345 -5.782 1.00 0.00 C ATOM 111 CD GLU A1493 1.368 2.156 -6.654 1.00 0.00 C ATOM 112 OE1 GLU A1493 2.499 2.142 -7.111 1.00 0.00 O ATOM 113 OE2 GLU A1493 0.542 1.279 -6.849 1.00 0.00 O ATOM 0 H GLU A1493 3.705 4.497 -3.054 1.00 0.00 H new ATOM 0 HA GLU A1493 0.897 5.079 -3.740 1.00 0.00 H new ATOM 0 HB2 GLU A1493 2.715 4.563 -5.445 1.00 0.00 H new ATOM 0 HB3 GLU A1493 2.832 2.947 -4.776 1.00 0.00 H new ATOM 0 HG2 GLU A1493 0.123 3.069 -5.141 1.00 0.00 H new ATOM 0 HG3 GLU A1493 0.623 4.171 -6.409 1.00 0.00 H new ATOM 120 N GLN A1494 1.829 2.213 -2.351 1.00 0.00 N ATOM 121 CA GLN A1494 1.293 1.046 -1.578 1.00 0.00 C ATOM 122 C GLN A1494 0.539 1.532 -0.332 1.00 0.00 C ATOM 123 O GLN A1494 -0.465 0.964 0.053 1.00 0.00 O ATOM 124 CB GLN A1494 2.455 0.147 -1.138 1.00 0.00 C ATOM 125 CG GLN A1494 3.357 -0.170 -2.338 1.00 0.00 C ATOM 126 CD GLN A1494 3.684 -1.667 -2.362 1.00 0.00 C ATOM 127 OE1 GLN A1494 3.348 -2.359 -3.302 1.00 0.00 O ATOM 128 NE2 GLN A1494 4.330 -2.197 -1.360 1.00 0.00 N ATOM 0 H GLN A1494 2.839 2.204 -2.495 1.00 0.00 H new ATOM 0 HA GLN A1494 0.609 0.488 -2.217 1.00 0.00 H new ATOM 0 HB2 GLN A1494 3.034 0.642 -0.358 1.00 0.00 H new ATOM 0 HB3 GLN A1494 2.068 -0.777 -0.709 1.00 0.00 H new ATOM 0 HG2 GLN A1494 2.860 0.118 -3.264 1.00 0.00 H new ATOM 0 HG3 GLN A1494 4.277 0.411 -2.276 1.00 0.00 H new ATOM 0 HE21 GLN A1494 4.612 -1.616 -0.571 1.00 0.00 H new ATOM 0 HE22 GLN A1494 4.553 -3.192 -1.366 1.00 0.00 H new ATOM 135 N LYS A1495 1.026 2.568 0.305 1.00 0.00 N ATOM 136 CA LYS A1495 0.352 3.088 1.537 1.00 0.00 C ATOM 137 C LYS A1495 -1.095 3.484 1.220 1.00 0.00 C ATOM 138 O LYS A1495 -2.031 2.918 1.752 1.00 0.00 O ATOM 139 CB LYS A1495 1.114 4.311 2.057 1.00 0.00 C ATOM 140 CG LYS A1495 2.102 3.875 3.141 1.00 0.00 C ATOM 141 CD LYS A1495 2.588 5.104 3.917 1.00 0.00 C ATOM 142 CE LYS A1495 3.929 5.576 3.349 1.00 0.00 C ATOM 143 NZ LYS A1495 3.987 7.065 3.386 1.00 0.00 N ATOM 0 H LYS A1495 1.864 3.078 0.025 1.00 0.00 H new ATOM 0 HA LYS A1495 0.348 2.307 2.297 1.00 0.00 H new ATOM 0 HB2 LYS A1495 1.646 4.796 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A1495 0.415 5.043 2.461 1.00 0.00 H new ATOM 0 HG2 LYS A1495 1.624 3.169 3.820 1.00 0.00 H new ATOM 0 HG3 LYS A1495 2.949 3.359 2.689 1.00 0.00 H new ATOM 0 HD2 LYS A1495 1.851 5.904 3.848 1.00 0.00 H new ATOM 0 HD3 LYS A1495 2.696 4.860 4.974 1.00 0.00 H new ATOM 0 HE2 LYS A1495 4.750 5.155 3.929 1.00 0.00 H new ATOM 0 HE3 LYS A1495 4.047 5.222 2.325 1.00 0.00 H new ATOM 0 HZ1 LYS A1495 4.898 7.387 3.000 1.00 0.00 H new ATOM 0 HZ2 LYS A1495 3.211 7.457 2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A1495 3.893 7.392 4.369 1.00 0.00 H new ATOM 157 N LYS A1496 -1.283 4.450 0.355 1.00 0.00 N ATOM 158 CA LYS A1496 -2.667 4.885 -0.003 1.00 0.00 C ATOM 159 C LYS A1496 -3.327 3.867 -0.945 1.00 0.00 C ATOM 160 O LYS A1496 -4.478 4.016 -1.306 1.00 0.00 O ATOM 161 CB LYS A1496 -2.611 6.246 -0.697 1.00 0.00 C ATOM 162 CG LYS A1496 -1.927 7.265 0.219 1.00 0.00 C ATOM 163 CD LYS A1496 -1.034 8.190 -0.616 1.00 0.00 C ATOM 164 CE LYS A1496 -1.093 9.613 -0.054 1.00 0.00 C ATOM 165 NZ LYS A1496 -2.008 10.439 -0.891 1.00 0.00 N ATOM 0 H LYS A1496 -0.535 4.957 -0.119 1.00 0.00 H new ATOM 0 HA LYS A1496 -3.256 4.955 0.911 1.00 0.00 H new ATOM 0 HB2 LYS A1496 -2.065 6.164 -1.637 1.00 0.00 H new ATOM 0 HB3 LYS A1496 -3.619 6.582 -0.942 1.00 0.00 H new ATOM 0 HG2 LYS A1496 -2.676 7.850 0.752 1.00 0.00 H new ATOM 0 HG3 LYS A1496 -1.331 6.749 0.972 1.00 0.00 H new ATOM 0 HD2 LYS A1496 -0.006 7.827 -0.604 1.00 0.00 H new ATOM 0 HD3 LYS A1496 -1.362 8.186 -1.656 1.00 0.00 H new ATOM 0 HE2 LYS A1496 -1.444 9.594 0.978 1.00 0.00 H new ATOM 0 HE3 LYS A1496 -0.096 10.053 -0.043 1.00 0.00 H new ATOM 0 HZ1 LYS A1496 -2.049 11.406 -0.510 1.00 0.00 H new ATOM 0 HZ2 LYS A1496 -1.654 10.467 -1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A1496 -2.961 10.022 -0.879 1.00 0.00 H new ATOM 179 N TYR A1497 -2.622 2.833 -1.337 1.00 0.00 N ATOM 180 CA TYR A1497 -3.213 1.808 -2.236 1.00 0.00 C ATOM 181 C TYR A1497 -3.866 0.708 -1.376 1.00 0.00 C ATOM 182 O TYR A1497 -4.634 -0.096 -1.871 1.00 0.00 O ATOM 183 CB TYR A1497 -2.090 1.247 -3.117 1.00 0.00 C ATOM 184 CG TYR A1497 -2.552 0.035 -3.881 1.00 0.00 C ATOM 185 CD1 TYR A1497 -3.196 0.174 -5.116 1.00 0.00 C ATOM 186 CD2 TYR A1497 -2.324 -1.228 -3.348 1.00 0.00 C ATOM 187 CE1 TYR A1497 -3.611 -0.966 -5.813 1.00 0.00 C ATOM 188 CE2 TYR A1497 -2.736 -2.362 -4.037 1.00 0.00 C ATOM 189 CZ TYR A1497 -3.380 -2.237 -5.273 1.00 0.00 C ATOM 190 OH TYR A1497 -3.789 -3.364 -5.958 1.00 0.00 O ATOM 0 H TYR A1497 -1.654 2.659 -1.067 1.00 0.00 H new ATOM 0 HA TYR A1497 -3.984 2.233 -2.878 1.00 0.00 H new ATOM 0 HB2 TYR A1497 -1.754 2.014 -3.815 1.00 0.00 H new ATOM 0 HB3 TYR A1497 -1.234 0.984 -2.496 1.00 0.00 H new ATOM 0 HD1 TYR A1497 -3.372 1.156 -5.529 1.00 0.00 H new ATOM 0 HD2 TYR A1497 -1.825 -1.328 -2.395 1.00 0.00 H new ATOM 0 HE1 TYR A1497 -4.109 -0.866 -6.766 1.00 0.00 H new ATOM 0 HE2 TYR A1497 -2.559 -3.342 -3.618 1.00 0.00 H new ATOM 0 HH TYR A1497 -3.551 -4.164 -5.444 1.00 0.00 H new ATOM 200 N TYR A1498 -3.578 0.677 -0.095 1.00 0.00 N ATOM 201 CA TYR A1498 -4.187 -0.345 0.795 1.00 0.00 C ATOM 202 C TYR A1498 -5.704 -0.123 0.853 1.00 0.00 C ATOM 203 O TYR A1498 -6.465 -1.046 1.075 1.00 0.00 O ATOM 204 CB TYR A1498 -3.604 -0.184 2.203 1.00 0.00 C ATOM 205 CG TYR A1498 -2.443 -1.138 2.442 1.00 0.00 C ATOM 206 CD1 TYR A1498 -1.608 -1.560 1.388 1.00 0.00 C ATOM 207 CD2 TYR A1498 -2.192 -1.587 3.746 1.00 0.00 C ATOM 208 CE1 TYR A1498 -0.538 -2.426 1.649 1.00 0.00 C ATOM 209 CE2 TYR A1498 -1.124 -2.454 4.000 1.00 0.00 C ATOM 210 CZ TYR A1498 -0.297 -2.874 2.952 1.00 0.00 C ATOM 211 OH TYR A1498 0.757 -3.728 3.206 1.00 0.00 O ATOM 0 H TYR A1498 -2.941 1.325 0.369 1.00 0.00 H new ATOM 0 HA TYR A1498 -3.976 -1.344 0.414 1.00 0.00 H new ATOM 0 HB2 TYR A1498 -3.266 0.843 2.342 1.00 0.00 H new ATOM 0 HB3 TYR A1498 -4.383 -0.366 2.943 1.00 0.00 H new ATOM 0 HD1 TYR A1498 -1.793 -1.216 0.381 1.00 0.00 H new ATOM 0 HD2 TYR A1498 -2.826 -1.262 4.558 1.00 0.00 H new ATOM 0 HE1 TYR A1498 0.103 -2.749 0.842 1.00 0.00 H new ATOM 0 HE2 TYR A1498 -0.937 -2.800 5.006 1.00 0.00 H new ATOM 0 HH TYR A1498 1.598 -3.224 3.189 1.00 0.00 H new ATOM 221 N ASN A1499 -6.146 1.101 0.671 1.00 0.00 N ATOM 222 CA ASN A1499 -7.611 1.389 0.732 1.00 0.00 C ATOM 223 C ASN A1499 -8.305 0.906 -0.552 1.00 0.00 C ATOM 224 O ASN A1499 -9.504 0.697 -0.569 1.00 0.00 O ATOM 225 CB ASN A1499 -7.834 2.899 0.920 1.00 0.00 C ATOM 226 CG ASN A1499 -7.260 3.686 -0.266 1.00 0.00 C ATOM 227 OD1 ASN A1499 -6.773 3.114 -1.218 1.00 0.00 O ATOM 228 ND2 ASN A1499 -7.300 4.990 -0.243 1.00 0.00 N ATOM 0 H ASN A1499 -5.554 1.910 0.483 1.00 0.00 H new ATOM 0 HA ASN A1499 -8.042 0.855 1.579 1.00 0.00 H new ATOM 0 HB2 ASN A1499 -8.900 3.105 1.017 1.00 0.00 H new ATOM 0 HB3 ASN A1499 -7.360 3.229 1.845 1.00 0.00 H new ATOM 0 HD21 ASN A1499 -6.922 5.526 -1.025 1.00 0.00 H new ATOM 0 HD22 ASN A1499 -7.709 5.474 0.556 1.00 0.00 H new ATOM 235 N ALA A1500 -7.566 0.727 -1.620 1.00 0.00 N ATOM 236 CA ALA A1500 -8.181 0.259 -2.892 1.00 0.00 C ATOM 237 C ALA A1500 -8.235 -1.268 -2.894 1.00 0.00 C ATOM 238 O ALA A1500 -9.169 -1.865 -3.397 1.00 0.00 O ATOM 239 CB ALA A1500 -7.339 0.742 -4.075 1.00 0.00 C ATOM 0 H ALA A1500 -6.559 0.887 -1.661 1.00 0.00 H new ATOM 0 HA ALA A1500 -9.191 0.661 -2.979 1.00 0.00 H new ATOM 0 HB1 ALA A1500 -7.790 0.399 -5.006 1.00 0.00 H new ATOM 0 HB2 ALA A1500 -7.297 1.831 -4.071 1.00 0.00 H new ATOM 0 HB3 ALA A1500 -6.329 0.340 -3.991 1.00 0.00 H new ATOM 245 N MET A1501 -7.239 -1.902 -2.329 1.00 0.00 N ATOM 246 CA MET A1501 -7.224 -3.397 -2.288 1.00 0.00 C ATOM 247 C MET A1501 -8.237 -3.884 -1.250 1.00 0.00 C ATOM 248 O MET A1501 -8.850 -4.923 -1.409 1.00 0.00 O ATOM 249 CB MET A1501 -5.825 -3.915 -1.923 1.00 0.00 C ATOM 250 CG MET A1501 -5.258 -3.122 -0.744 1.00 0.00 C ATOM 251 SD MET A1501 -3.920 -4.050 0.032 1.00 0.00 S ATOM 252 CE MET A1501 -2.589 -3.241 -0.876 1.00 0.00 C ATOM 0 H MET A1501 -6.435 -1.449 -1.894 1.00 0.00 H new ATOM 0 HA MET A1501 -7.489 -3.779 -3.274 1.00 0.00 H new ATOM 0 HB2 MET A1501 -5.877 -4.973 -1.667 1.00 0.00 H new ATOM 0 HB3 MET A1501 -5.161 -3.827 -2.783 1.00 0.00 H new ATOM 0 HG2 MET A1501 -4.890 -2.155 -1.088 1.00 0.00 H new ATOM 0 HG3 MET A1501 -6.045 -2.923 -0.016 1.00 0.00 H new ATOM 0 HE1 MET A1501 -1.646 -3.392 -0.350 1.00 0.00 H new ATOM 0 HE2 MET A1501 -2.519 -3.668 -1.876 1.00 0.00 H new ATOM 0 HE3 MET A1501 -2.796 -2.173 -0.951 1.00 0.00 H new ATOM 262 N LYS A1502 -8.417 -3.137 -0.191 1.00 0.00 N ATOM 263 CA LYS A1502 -9.391 -3.541 0.865 1.00 0.00 C ATOM 264 C LYS A1502 -10.772 -2.952 0.552 1.00 0.00 C ATOM 265 O LYS A1502 -11.783 -3.455 1.004 1.00 0.00 O ATOM 266 CB LYS A1502 -8.912 -3.029 2.225 1.00 0.00 C ATOM 267 CG LYS A1502 -7.572 -3.683 2.580 1.00 0.00 C ATOM 268 CD LYS A1502 -7.540 -4.016 4.073 1.00 0.00 C ATOM 269 CE LYS A1502 -6.765 -5.318 4.291 1.00 0.00 C ATOM 270 NZ LYS A1502 -7.626 -6.476 3.921 1.00 0.00 N ATOM 0 H LYS A1502 -7.928 -2.260 -0.012 1.00 0.00 H new ATOM 0 HA LYS A1502 -9.463 -4.628 0.890 1.00 0.00 H new ATOM 0 HB2 LYS A1502 -8.803 -1.945 2.198 1.00 0.00 H new ATOM 0 HB3 LYS A1502 -9.653 -3.256 2.992 1.00 0.00 H new ATOM 0 HG2 LYS A1502 -7.432 -4.590 1.992 1.00 0.00 H new ATOM 0 HG3 LYS A1502 -6.751 -3.011 2.330 1.00 0.00 H new ATOM 0 HD2 LYS A1502 -7.070 -3.204 4.627 1.00 0.00 H new ATOM 0 HD3 LYS A1502 -8.556 -4.117 4.455 1.00 0.00 H new ATOM 0 HE2 LYS A1502 -5.857 -5.319 3.688 1.00 0.00 H new ATOM 0 HE3 LYS A1502 -6.455 -5.399 5.333 1.00 0.00 H new ATOM 0 HZ1 LYS A1502 -7.220 -7.350 4.314 1.00 0.00 H new ATOM 0 HZ2 LYS A1502 -8.582 -6.335 4.306 1.00 0.00 H new ATOM 0 HZ3 LYS A1502 -7.678 -6.553 2.885 1.00 0.00 H new