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 168:sc= -5.6! (180deg=-6.44!) USER MOD Single : A1491 THR OG1 : rot 180:sc= -0.652 USER MOD Single : A1494 GLN : amide:sc= -2.99! K(o=-3!,f=-0.29) USER MOD Single : A1495 LYS NZ :NH3+ -156:sc= -0.0327 (180deg=-0.337) 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 83:sc= 0.939 USER MOD Single : A1499 ASN : amide:sc= -3.28 K(o=-3.3,f=-8.2!) USER MOD Single : A1501 MET CE :methyl 139:sc= -8.76! (180deg=-11.6!) USER MOD Single : A1502 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N MET A1490 6.870 -0.281 2.290 1.00 0.00 N ATOM 63 CA MET A1490 5.777 0.233 1.420 1.00 0.00 C ATOM 64 C MET A1490 6.158 1.615 0.892 1.00 0.00 C ATOM 65 O MET A1490 6.683 2.442 1.612 1.00 0.00 O ATOM 66 CB MET A1490 4.488 0.344 2.231 1.00 0.00 C ATOM 67 CG MET A1490 3.826 -1.030 2.341 1.00 0.00 C ATOM 68 SD MET A1490 2.428 -0.934 3.485 1.00 0.00 S ATOM 69 CE MET A1490 1.367 0.115 2.459 1.00 0.00 C ATOM 0 HA MET A1490 5.626 -0.452 0.586 1.00 0.00 H new ATOM 0 HB2 MET A1490 4.705 0.734 3.225 1.00 0.00 H new ATOM 0 HB3 MET A1490 3.807 1.049 1.754 1.00 0.00 H new ATOM 0 HG2 MET A1490 3.485 -1.361 1.360 1.00 0.00 H new ATOM 0 HG3 MET A1490 4.548 -1.767 2.693 1.00 0.00 H new ATOM 0 HE1 MET A1490 0.360 0.132 2.876 1.00 0.00 H new ATOM 0 HE2 MET A1490 1.768 1.128 2.438 1.00 0.00 H new ATOM 0 HE3 MET A1490 1.333 -0.283 1.445 1.00 0.00 H new ATOM 79 N THR A1491 5.897 1.864 -0.362 1.00 0.00 N ATOM 80 CA THR A1491 6.238 3.188 -0.959 1.00 0.00 C ATOM 81 C THR A1491 5.119 4.185 -0.652 1.00 0.00 C ATOM 82 O THR A1491 4.152 3.859 0.011 1.00 0.00 O ATOM 83 CB THR A1491 6.395 3.044 -2.478 1.00 0.00 C ATOM 84 OG1 THR A1491 5.113 2.889 -3.071 1.00 0.00 O ATOM 85 CG2 THR A1491 7.259 1.820 -2.801 1.00 0.00 C ATOM 0 H THR A1491 5.459 1.203 -1.004 1.00 0.00 H new ATOM 0 HA THR A1491 7.175 3.548 -0.534 1.00 0.00 H new ATOM 0 HB THR A1491 6.878 3.937 -2.875 1.00 0.00 H new ATOM 0 HG1 THR A1491 5.210 2.799 -4.042 1.00 0.00 H new ATOM 0 HG21 THR A1491 7.366 1.725 -3.882 1.00 0.00 H new ATOM 0 HG22 THR A1491 8.243 1.940 -2.348 1.00 0.00 H new ATOM 0 HG23 THR A1491 6.783 0.924 -2.403 1.00 0.00 H new ATOM 90 N GLU A1492 5.246 5.398 -1.127 1.00 0.00 N ATOM 91 CA GLU A1492 4.194 6.425 -0.865 1.00 0.00 C ATOM 92 C GLU A1492 2.871 5.981 -1.499 1.00 0.00 C ATOM 93 O GLU A1492 1.805 6.252 -0.978 1.00 0.00 O ATOM 94 CB GLU A1492 4.628 7.768 -1.464 1.00 0.00 C ATOM 95 CG GLU A1492 4.912 7.600 -2.960 1.00 0.00 C ATOM 96 CD GLU A1492 6.092 8.489 -3.362 1.00 0.00 C ATOM 97 OE1 GLU A1492 7.156 8.322 -2.788 1.00 0.00 O ATOM 98 OE2 GLU A1492 5.911 9.321 -4.235 1.00 0.00 O ATOM 0 H GLU A1492 6.035 5.722 -1.686 1.00 0.00 H new ATOM 0 HA GLU A1492 4.057 6.536 0.211 1.00 0.00 H new ATOM 0 HB2 GLU A1492 3.847 8.513 -1.314 1.00 0.00 H new ATOM 0 HB3 GLU A1492 5.519 8.133 -0.954 1.00 0.00 H new ATOM 0 HG2 GLU A1492 5.137 6.557 -3.183 1.00 0.00 H new ATOM 0 HG3 GLU A1492 4.029 7.867 -3.540 1.00 0.00 H new ATOM 105 N GLU A1493 2.934 5.307 -2.619 1.00 0.00 N ATOM 106 CA GLU A1493 1.689 4.847 -3.296 1.00 0.00 C ATOM 107 C GLU A1493 1.179 3.568 -2.627 1.00 0.00 C ATOM 108 O GLU A1493 -0.009 3.312 -2.585 1.00 0.00 O ATOM 109 CB GLU A1493 1.983 4.568 -4.770 1.00 0.00 C ATOM 110 CG GLU A1493 2.146 5.892 -5.519 1.00 0.00 C ATOM 111 CD GLU A1493 0.770 6.414 -5.937 1.00 0.00 C ATOM 112 OE1 GLU A1493 -0.069 6.579 -5.068 1.00 0.00 O ATOM 113 OE2 GLU A1493 0.579 6.640 -7.121 1.00 0.00 O ATOM 0 H GLU A1493 3.801 5.055 -3.094 1.00 0.00 H new ATOM 0 HA GLU A1493 0.928 5.624 -3.216 1.00 0.00 H new ATOM 0 HB2 GLU A1493 2.890 3.971 -4.864 1.00 0.00 H new ATOM 0 HB3 GLU A1493 1.172 3.987 -5.210 1.00 0.00 H new ATOM 0 HG2 GLU A1493 2.646 6.623 -4.883 1.00 0.00 H new ATOM 0 HG3 GLU A1493 2.775 5.750 -6.398 1.00 0.00 H new ATOM 120 N GLN A1494 2.072 2.765 -2.107 1.00 0.00 N ATOM 121 CA GLN A1494 1.652 1.496 -1.440 1.00 0.00 C ATOM 122 C GLN A1494 0.758 1.818 -0.239 1.00 0.00 C ATOM 123 O GLN A1494 -0.120 1.053 0.113 1.00 0.00 O ATOM 124 CB GLN A1494 2.893 0.741 -0.962 1.00 0.00 C ATOM 125 CG GLN A1494 3.602 0.114 -2.164 1.00 0.00 C ATOM 126 CD GLN A1494 4.245 -1.210 -1.746 1.00 0.00 C ATOM 127 OE1 GLN A1494 3.557 -2.180 -1.499 1.00 0.00 O ATOM 128 NE2 GLN A1494 5.544 -1.292 -1.657 1.00 0.00 N ATOM 0 H GLN A1494 3.078 2.935 -2.116 1.00 0.00 H new ATOM 0 HA GLN A1494 1.098 0.880 -2.148 1.00 0.00 H new ATOM 0 HB2 GLN A1494 3.568 1.421 -0.442 1.00 0.00 H new ATOM 0 HB3 GLN A1494 2.609 -0.033 -0.249 1.00 0.00 H new ATOM 0 HG2 GLN A1494 2.890 -0.055 -2.972 1.00 0.00 H new ATOM 0 HG3 GLN A1494 4.363 0.795 -2.546 1.00 0.00 H new ATOM 0 HE21 GLN A1494 6.122 -0.477 -1.864 1.00 0.00 H new ATOM 0 HE22 GLN A1494 5.982 -2.171 -1.380 1.00 0.00 H new ATOM 135 N LYS A1495 0.976 2.946 0.388 1.00 0.00 N ATOM 136 CA LYS A1495 0.143 3.326 1.567 1.00 0.00 C ATOM 137 C LYS A1495 -1.282 3.638 1.102 1.00 0.00 C ATOM 138 O LYS A1495 -2.247 3.172 1.680 1.00 0.00 O ATOM 139 CB LYS A1495 0.743 4.561 2.241 1.00 0.00 C ATOM 140 CG LYS A1495 2.127 4.219 2.796 1.00 0.00 C ATOM 141 CD LYS A1495 2.970 5.494 2.886 1.00 0.00 C ATOM 142 CE LYS A1495 2.403 6.411 3.972 1.00 0.00 C ATOM 143 NZ LYS A1495 1.549 7.458 3.343 1.00 0.00 N ATOM 0 H LYS A1495 1.697 3.621 0.133 1.00 0.00 H new ATOM 0 HA LYS A1495 0.122 2.501 2.279 1.00 0.00 H new ATOM 0 HB2 LYS A1495 0.819 5.379 1.524 1.00 0.00 H new ATOM 0 HB3 LYS A1495 0.091 4.902 3.045 1.00 0.00 H new ATOM 0 HG2 LYS A1495 2.033 3.762 3.781 1.00 0.00 H new ATOM 0 HG3 LYS A1495 2.619 3.490 2.152 1.00 0.00 H new ATOM 0 HD2 LYS A1495 4.006 5.242 3.114 1.00 0.00 H new ATOM 0 HD3 LYS A1495 2.971 6.009 1.925 1.00 0.00 H new ATOM 0 HE2 LYS A1495 1.818 5.830 4.685 1.00 0.00 H new ATOM 0 HE3 LYS A1495 3.215 6.876 4.530 1.00 0.00 H new ATOM 0 HZ1 LYS A1495 1.498 8.287 3.969 1.00 0.00 H new ATOM 0 HZ2 LYS A1495 1.960 7.739 2.430 1.00 0.00 H new ATOM 0 HZ3 LYS A1495 0.592 7.080 3.190 1.00 0.00 H new ATOM 157 N LYS A1496 -1.418 4.418 0.058 1.00 0.00 N ATOM 158 CA LYS A1496 -2.775 4.762 -0.455 1.00 0.00 C ATOM 159 C LYS A1496 -3.342 3.606 -1.296 1.00 0.00 C ATOM 160 O LYS A1496 -4.445 3.691 -1.803 1.00 0.00 O ATOM 161 CB LYS A1496 -2.691 6.018 -1.321 1.00 0.00 C ATOM 162 CG LYS A1496 -2.064 7.156 -0.514 1.00 0.00 C ATOM 163 CD LYS A1496 -1.681 8.300 -1.456 1.00 0.00 C ATOM 164 CE LYS A1496 -2.939 9.066 -1.869 1.00 0.00 C ATOM 165 NZ LYS A1496 -2.643 9.897 -3.070 1.00 0.00 N ATOM 0 H LYS A1496 -0.643 4.831 -0.461 1.00 0.00 H new ATOM 0 HA LYS A1496 -3.434 4.939 0.395 1.00 0.00 H new ATOM 0 HB2 LYS A1496 -2.095 5.819 -2.212 1.00 0.00 H new ATOM 0 HB3 LYS A1496 -3.686 6.305 -1.661 1.00 0.00 H new ATOM 0 HG2 LYS A1496 -2.767 7.511 0.240 1.00 0.00 H new ATOM 0 HG3 LYS A1496 -1.182 6.797 0.016 1.00 0.00 H new ATOM 0 HD2 LYS A1496 -0.979 8.972 -0.962 1.00 0.00 H new ATOM 0 HD3 LYS A1496 -1.177 7.905 -2.338 1.00 0.00 H new ATOM 0 HE2 LYS A1496 -3.748 8.368 -2.087 1.00 0.00 H new ATOM 0 HE3 LYS A1496 -3.277 9.700 -1.049 1.00 0.00 H new ATOM 0 HZ1 LYS A1496 -3.498 10.418 -3.351 1.00 0.00 H new ATOM 0 HZ2 LYS A1496 -1.884 10.572 -2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A1496 -2.340 9.282 -3.852 1.00 0.00 H new ATOM 179 N TYR A1497 -2.610 2.526 -1.444 1.00 0.00 N ATOM 180 CA TYR A1497 -3.111 1.377 -2.235 1.00 0.00 C ATOM 181 C TYR A1497 -3.860 0.443 -1.275 1.00 0.00 C ATOM 182 O TYR A1497 -4.805 -0.211 -1.651 1.00 0.00 O ATOM 183 CB TYR A1497 -1.892 0.690 -2.895 1.00 0.00 C ATOM 184 CG TYR A1497 -2.136 -0.778 -3.203 1.00 0.00 C ATOM 185 CD1 TYR A1497 -3.365 -1.210 -3.720 1.00 0.00 C ATOM 186 CD2 TYR A1497 -1.113 -1.700 -2.975 1.00 0.00 C ATOM 187 CE1 TYR A1497 -3.564 -2.565 -4.007 1.00 0.00 C ATOM 188 CE2 TYR A1497 -1.310 -3.051 -3.257 1.00 0.00 C ATOM 189 CZ TYR A1497 -2.537 -3.487 -3.775 1.00 0.00 C ATOM 190 OH TYR A1497 -2.732 -4.824 -4.058 1.00 0.00 O ATOM 0 H TYR A1497 -1.680 2.399 -1.044 1.00 0.00 H new ATOM 0 HA TYR A1497 -3.799 1.676 -3.025 1.00 0.00 H new ATOM 0 HB2 TYR A1497 -1.642 1.213 -3.818 1.00 0.00 H new ATOM 0 HB3 TYR A1497 -1.029 0.779 -2.235 1.00 0.00 H new ATOM 0 HD1 TYR A1497 -4.158 -0.498 -3.897 1.00 0.00 H new ATOM 0 HD2 TYR A1497 -0.166 -1.366 -2.579 1.00 0.00 H new ATOM 0 HE1 TYR A1497 -4.510 -2.899 -4.407 1.00 0.00 H new ATOM 0 HE2 TYR A1497 -0.517 -3.762 -3.076 1.00 0.00 H new ATOM 0 HH TYR A1497 -1.919 -5.326 -3.840 1.00 0.00 H new ATOM 200 N TYR A1498 -3.436 0.389 -0.039 1.00 0.00 N ATOM 201 CA TYR A1498 -4.102 -0.495 0.961 1.00 0.00 C ATOM 202 C TYR A1498 -5.599 -0.173 1.064 1.00 0.00 C ATOM 203 O TYR A1498 -6.390 -1.014 1.450 1.00 0.00 O ATOM 204 CB TYR A1498 -3.447 -0.280 2.325 1.00 0.00 C ATOM 205 CG TYR A1498 -2.240 -1.189 2.484 1.00 0.00 C ATOM 206 CD1 TYR A1498 -1.358 -1.418 1.410 1.00 0.00 C ATOM 207 CD2 TYR A1498 -1.998 -1.799 3.722 1.00 0.00 C ATOM 208 CE1 TYR A1498 -0.248 -2.252 1.582 1.00 0.00 C ATOM 209 CE2 TYR A1498 -0.886 -2.633 3.889 1.00 0.00 C ATOM 210 CZ TYR A1498 -0.012 -2.859 2.821 1.00 0.00 C ATOM 211 OH TYR A1498 1.084 -3.682 2.988 1.00 0.00 O ATOM 0 H TYR A1498 -2.648 0.926 0.323 1.00 0.00 H new ATOM 0 HA TYR A1498 -3.992 -1.532 0.643 1.00 0.00 H new ATOM 0 HB2 TYR A1498 -3.142 0.761 2.429 1.00 0.00 H new ATOM 0 HB3 TYR A1498 -4.168 -0.481 3.117 1.00 0.00 H new ATOM 0 HD1 TYR A1498 -1.539 -0.950 0.454 1.00 0.00 H new ATOM 0 HD2 TYR A1498 -2.671 -1.625 4.549 1.00 0.00 H new ATOM 0 HE1 TYR A1498 0.428 -2.428 0.758 1.00 0.00 H new ATOM 0 HE2 TYR A1498 -0.703 -3.103 4.844 1.00 0.00 H new ATOM 0 HH TYR A1498 1.876 -3.137 3.180 1.00 0.00 H new ATOM 221 N ASN A1499 -5.996 1.034 0.732 1.00 0.00 N ATOM 222 CA ASN A1499 -7.446 1.392 0.826 1.00 0.00 C ATOM 223 C ASN A1499 -8.190 0.893 -0.417 1.00 0.00 C ATOM 224 O ASN A1499 -9.360 0.565 -0.355 1.00 0.00 O ATOM 225 CB ASN A1499 -7.614 2.912 0.959 1.00 0.00 C ATOM 226 CG ASN A1499 -6.787 3.638 -0.106 1.00 0.00 C ATOM 227 OD1 ASN A1499 -6.849 3.309 -1.273 1.00 0.00 O ATOM 228 ND2 ASN A1499 -6.013 4.627 0.252 1.00 0.00 N ATOM 0 H ASN A1499 -5.383 1.780 0.403 1.00 0.00 H new ATOM 0 HA ASN A1499 -7.866 0.914 1.711 1.00 0.00 H new ATOM 0 HB2 ASN A1499 -8.666 3.178 0.855 1.00 0.00 H new ATOM 0 HB3 ASN A1499 -7.301 3.233 1.952 1.00 0.00 H new ATOM 0 HD21 ASN A1499 -5.461 5.122 -0.449 1.00 0.00 H new ATOM 0 HD22 ASN A1499 -5.960 4.904 1.232 1.00 0.00 H new ATOM 235 N ALA A1500 -7.521 0.831 -1.539 1.00 0.00 N ATOM 236 CA ALA A1500 -8.182 0.353 -2.787 1.00 0.00 C ATOM 237 C ALA A1500 -8.288 -1.175 -2.766 1.00 0.00 C ATOM 238 O ALA A1500 -9.188 -1.749 -3.352 1.00 0.00 O ATOM 239 CB ALA A1500 -7.356 0.784 -3.999 1.00 0.00 C ATOM 0 H ALA A1500 -6.541 1.092 -1.644 1.00 0.00 H new ATOM 0 HA ALA A1500 -9.181 0.784 -2.850 1.00 0.00 H new ATOM 0 HB1 ALA A1500 -7.839 0.435 -4.911 1.00 0.00 H new ATOM 0 HB2 ALA A1500 -7.282 1.871 -4.021 1.00 0.00 H new ATOM 0 HB3 ALA A1500 -6.357 0.354 -3.930 1.00 0.00 H new ATOM 245 N MET A1501 -7.378 -1.835 -2.093 1.00 0.00 N ATOM 246 CA MET A1501 -7.424 -3.328 -2.028 1.00 0.00 C ATOM 247 C MET A1501 -8.443 -3.751 -0.972 1.00 0.00 C ATOM 248 O MET A1501 -9.081 -4.781 -1.088 1.00 0.00 O ATOM 249 CB MET A1501 -6.047 -3.900 -1.671 1.00 0.00 C ATOM 250 CG MET A1501 -5.452 -3.133 -0.494 1.00 0.00 C ATOM 251 SD MET A1501 -4.228 -4.157 0.348 1.00 0.00 S ATOM 252 CE MET A1501 -2.789 -3.468 -0.500 1.00 0.00 C ATOM 0 H MET A1501 -6.605 -1.404 -1.586 1.00 0.00 H new ATOM 0 HA MET A1501 -7.714 -3.715 -3.005 1.00 0.00 H new ATOM 0 HB2 MET A1501 -6.137 -4.957 -1.419 1.00 0.00 H new ATOM 0 HB3 MET A1501 -5.382 -3.834 -2.532 1.00 0.00 H new ATOM 0 HG2 MET A1501 -4.988 -2.211 -0.846 1.00 0.00 H new ATOM 0 HG3 MET A1501 -6.241 -2.847 0.202 1.00 0.00 H new ATOM 0 HE1 MET A1501 -1.975 -3.335 0.213 1.00 0.00 H new ATOM 0 HE2 MET A1501 -2.472 -4.149 -1.290 1.00 0.00 H new ATOM 0 HE3 MET A1501 -3.051 -2.504 -0.936 1.00 0.00 H new ATOM 262 N LYS A1502 -8.602 -2.959 0.058 1.00 0.00 N ATOM 263 CA LYS A1502 -9.583 -3.301 1.128 1.00 0.00 C ATOM 264 C LYS A1502 -11.008 -2.934 0.684 1.00 0.00 C ATOM 265 O LYS A1502 -11.960 -3.186 1.398 1.00 0.00 O ATOM 266 CB LYS A1502 -9.232 -2.528 2.402 1.00 0.00 C ATOM 267 CG LYS A1502 -10.108 -3.020 3.556 1.00 0.00 C ATOM 268 CD LYS A1502 -9.340 -2.886 4.873 1.00 0.00 C ATOM 269 CE LYS A1502 -9.803 -3.972 5.847 1.00 0.00 C ATOM 270 NZ LYS A1502 -8.921 -3.972 7.047 1.00 0.00 N ATOM 0 H LYS A1502 -8.092 -2.088 0.203 1.00 0.00 H new ATOM 0 HA LYS A1502 -9.539 -4.373 1.320 1.00 0.00 H new ATOM 0 HB2 LYS A1502 -8.179 -2.667 2.646 1.00 0.00 H new ATOM 0 HB3 LYS A1502 -9.384 -1.460 2.246 1.00 0.00 H new ATOM 0 HG2 LYS A1502 -11.030 -2.440 3.600 1.00 0.00 H new ATOM 0 HG3 LYS A1502 -10.393 -4.059 3.393 1.00 0.00 H new ATOM 0 HD2 LYS A1502 -8.269 -2.977 4.693 1.00 0.00 H new ATOM 0 HD3 LYS A1502 -9.508 -1.899 5.305 1.00 0.00 H new ATOM 0 HE2 LYS A1502 -10.837 -3.794 6.142 1.00 0.00 H new ATOM 0 HE3 LYS A1502 -9.774 -4.947 5.361 1.00 0.00 H new ATOM 0 HZ1 LYS A1502 -9.235 -4.710 7.709 1.00 0.00 H new ATOM 0 HZ2 LYS A1502 -7.940 -4.162 6.757 1.00 0.00 H new ATOM 0 HZ3 LYS A1502 -8.970 -3.044 7.514 1.00 0.00 H new