USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 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 -178:sc= -12.5! (180deg=-12.6!) USER MOD Single : A1491 THR OG1 : rot 180:sc= -0.985 USER MOD Single : A1494 GLN : amide:sc= -0.962 K(o=-0.96,f=-4!) 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 180:sc= 0 USER MOD Single : A1499 ASN : amide:sc= -5.21 K(o=-5.2,f=-10!) USER MOD Single : A1501 MET CE :methyl 155:sc= -8.94! (180deg=-10.9!) USER MOD Single : A1502 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N MET A1490 6.815 0.099 2.607 1.00 0.00 N ATOM 63 CA MET A1490 5.758 0.433 1.616 1.00 0.00 C ATOM 64 C MET A1490 5.948 1.877 1.154 1.00 0.00 C ATOM 65 O MET A1490 6.219 2.761 1.945 1.00 0.00 O ATOM 66 CB MET A1490 4.383 0.282 2.264 1.00 0.00 C ATOM 67 CG MET A1490 3.971 -1.191 2.257 1.00 0.00 C ATOM 68 SD MET A1490 2.360 -1.371 3.062 1.00 0.00 S ATOM 69 CE MET A1490 1.375 -0.566 1.778 1.00 0.00 C ATOM 0 HA MET A1490 5.828 -0.240 0.762 1.00 0.00 H new ATOM 0 HB2 MET A1490 4.409 0.658 3.287 1.00 0.00 H new ATOM 0 HB3 MET A1490 3.648 0.878 1.724 1.00 0.00 H new ATOM 0 HG2 MET A1490 3.921 -1.561 1.233 1.00 0.00 H new ATOM 0 HG3 MET A1490 4.718 -1.791 2.776 1.00 0.00 H new ATOM 0 HE1 MET A1490 0.331 -0.533 2.088 1.00 0.00 H new ATOM 0 HE2 MET A1490 1.740 0.449 1.622 1.00 0.00 H new ATOM 0 HE3 MET A1490 1.460 -1.128 0.848 1.00 0.00 H new ATOM 79 N THR A1491 5.816 2.118 -0.121 1.00 0.00 N ATOM 80 CA THR A1491 5.996 3.502 -0.655 1.00 0.00 C ATOM 81 C THR A1491 4.711 4.304 -0.436 1.00 0.00 C ATOM 82 O THR A1491 3.801 3.859 0.237 1.00 0.00 O ATOM 83 CB THR A1491 6.313 3.441 -2.157 1.00 0.00 C ATOM 84 OG1 THR A1491 5.127 3.143 -2.880 1.00 0.00 O ATOM 85 CG2 THR A1491 7.363 2.357 -2.427 1.00 0.00 C ATOM 0 H THR A1491 5.590 1.413 -0.822 1.00 0.00 H new ATOM 0 HA THR A1491 6.821 3.986 -0.132 1.00 0.00 H new ATOM 0 HB THR A1491 6.705 4.406 -2.479 1.00 0.00 H new ATOM 0 HG1 THR A1491 5.329 3.106 -3.838 1.00 0.00 H new ATOM 0 HG21 THR A1491 7.582 2.320 -3.494 1.00 0.00 H new ATOM 0 HG22 THR A1491 8.275 2.589 -1.877 1.00 0.00 H new ATOM 0 HG23 THR A1491 6.979 1.390 -2.102 1.00 0.00 H new ATOM 90 N GLU A1492 4.633 5.482 -1.002 1.00 0.00 N ATOM 91 CA GLU A1492 3.409 6.318 -0.834 1.00 0.00 C ATOM 92 C GLU A1492 2.255 5.689 -1.614 1.00 0.00 C ATOM 93 O GLU A1492 1.107 5.781 -1.222 1.00 0.00 O ATOM 94 CB GLU A1492 3.677 7.728 -1.368 1.00 0.00 C ATOM 95 CG GLU A1492 2.535 8.657 -0.952 1.00 0.00 C ATOM 96 CD GLU A1492 3.060 10.088 -0.827 1.00 0.00 C ATOM 97 OE1 GLU A1492 4.000 10.288 -0.074 1.00 0.00 O ATOM 98 OE2 GLU A1492 2.515 10.959 -1.483 1.00 0.00 O ATOM 0 H GLU A1492 5.367 5.900 -1.574 1.00 0.00 H new ATOM 0 HA GLU A1492 3.148 6.374 0.223 1.00 0.00 H new ATOM 0 HB2 GLU A1492 4.624 8.102 -0.979 1.00 0.00 H new ATOM 0 HB3 GLU A1492 3.765 7.706 -2.454 1.00 0.00 H new ATOM 0 HG2 GLU A1492 1.732 8.616 -1.688 1.00 0.00 H new ATOM 0 HG3 GLU A1492 2.113 8.329 -0.002 1.00 0.00 H new ATOM 105 N GLU A1493 2.555 5.048 -2.715 1.00 0.00 N ATOM 106 CA GLU A1493 1.486 4.406 -3.531 1.00 0.00 C ATOM 107 C GLU A1493 1.087 3.074 -2.893 1.00 0.00 C ATOM 108 O GLU A1493 -0.064 2.682 -2.925 1.00 0.00 O ATOM 109 CB GLU A1493 2.007 4.156 -4.948 1.00 0.00 C ATOM 110 CG GLU A1493 1.684 5.362 -5.831 1.00 0.00 C ATOM 111 CD GLU A1493 2.470 5.261 -7.139 1.00 0.00 C ATOM 112 OE1 GLU A1493 2.212 4.336 -7.892 1.00 0.00 O ATOM 113 OE2 GLU A1493 3.316 6.109 -7.366 1.00 0.00 O ATOM 0 H GLU A1493 3.500 4.942 -3.084 1.00 0.00 H new ATOM 0 HA GLU A1493 0.618 5.063 -3.573 1.00 0.00 H new ATOM 0 HB2 GLU A1493 3.083 3.986 -4.926 1.00 0.00 H new ATOM 0 HB3 GLU A1493 1.550 3.257 -5.361 1.00 0.00 H new ATOM 0 HG2 GLU A1493 0.615 5.398 -6.039 1.00 0.00 H new ATOM 0 HG3 GLU A1493 1.939 6.286 -5.311 1.00 0.00 H new ATOM 120 N GLN A1494 2.032 2.379 -2.317 1.00 0.00 N ATOM 121 CA GLN A1494 1.723 1.067 -1.674 1.00 0.00 C ATOM 122 C GLN A1494 0.765 1.285 -0.499 1.00 0.00 C ATOM 123 O GLN A1494 -0.199 0.563 -0.334 1.00 0.00 O ATOM 124 CB GLN A1494 3.021 0.436 -1.165 1.00 0.00 C ATOM 125 CG GLN A1494 3.963 0.177 -2.343 1.00 0.00 C ATOM 126 CD GLN A1494 4.743 -1.117 -2.103 1.00 0.00 C ATOM 127 OE1 GLN A1494 5.621 -1.165 -1.263 1.00 0.00 O ATOM 128 NE2 GLN A1494 4.458 -2.177 -2.809 1.00 0.00 N ATOM 0 H GLN A1494 3.010 2.665 -2.264 1.00 0.00 H new ATOM 0 HA GLN A1494 1.255 0.405 -2.402 1.00 0.00 H new ATOM 0 HB2 GLN A1494 3.499 1.097 -0.442 1.00 0.00 H new ATOM 0 HB3 GLN A1494 2.804 -0.498 -0.647 1.00 0.00 H new ATOM 0 HG2 GLN A1494 3.392 0.103 -3.268 1.00 0.00 H new ATOM 0 HG3 GLN A1494 4.653 1.013 -2.460 1.00 0.00 H new ATOM 0 HE21 GLN A1494 3.722 -2.138 -3.514 1.00 0.00 H new ATOM 0 HE22 GLN A1494 4.972 -3.045 -2.656 1.00 0.00 H new ATOM 135 N LYS A1495 1.030 2.272 0.320 1.00 0.00 N ATOM 136 CA LYS A1495 0.143 2.542 1.490 1.00 0.00 C ATOM 137 C LYS A1495 -1.225 3.016 0.998 1.00 0.00 C ATOM 138 O LYS A1495 -2.252 2.516 1.420 1.00 0.00 O ATOM 139 CB LYS A1495 0.773 3.624 2.369 1.00 0.00 C ATOM 140 CG LYS A1495 2.101 3.115 2.933 1.00 0.00 C ATOM 141 CD LYS A1495 2.356 3.757 4.298 1.00 0.00 C ATOM 142 CE LYS A1495 3.807 3.512 4.715 1.00 0.00 C ATOM 143 NZ LYS A1495 4.033 4.064 6.081 1.00 0.00 N ATOM 0 H LYS A1495 1.825 2.904 0.227 1.00 0.00 H new ATOM 0 HA LYS A1495 0.021 1.627 2.070 1.00 0.00 H new ATOM 0 HB2 LYS A1495 0.937 4.531 1.787 1.00 0.00 H new ATOM 0 HB3 LYS A1495 0.097 3.886 3.183 1.00 0.00 H new ATOM 0 HG2 LYS A1495 2.075 2.030 3.029 1.00 0.00 H new ATOM 0 HG3 LYS A1495 2.915 3.355 2.249 1.00 0.00 H new ATOM 0 HD2 LYS A1495 2.156 4.827 4.251 1.00 0.00 H new ATOM 0 HD3 LYS A1495 1.677 3.338 5.041 1.00 0.00 H new ATOM 0 HE2 LYS A1495 4.024 2.444 4.702 1.00 0.00 H new ATOM 0 HE3 LYS A1495 4.485 3.984 4.004 1.00 0.00 H new ATOM 0 HZ1 LYS A1495 5.020 3.897 6.364 1.00 0.00 H new ATOM 0 HZ2 LYS A1495 3.842 5.086 6.078 1.00 0.00 H new ATOM 0 HZ3 LYS A1495 3.395 3.594 6.755 1.00 0.00 H new ATOM 157 N LYS A1496 -1.247 3.977 0.108 1.00 0.00 N ATOM 158 CA LYS A1496 -2.546 4.488 -0.422 1.00 0.00 C ATOM 159 C LYS A1496 -3.191 3.450 -1.352 1.00 0.00 C ATOM 160 O LYS A1496 -4.325 3.607 -1.766 1.00 0.00 O ATOM 161 CB LYS A1496 -2.308 5.782 -1.198 1.00 0.00 C ATOM 162 CG LYS A1496 -1.734 6.845 -0.258 1.00 0.00 C ATOM 163 CD LYS A1496 -2.182 8.233 -0.719 1.00 0.00 C ATOM 164 CE LYS A1496 -1.215 9.288 -0.177 1.00 0.00 C ATOM 165 NZ LYS A1496 -1.679 9.744 1.164 1.00 0.00 N ATOM 0 H LYS A1496 -0.417 4.430 -0.275 1.00 0.00 H new ATOM 0 HA LYS A1496 -3.216 4.677 0.417 1.00 0.00 H new ATOM 0 HB2 LYS A1496 -1.619 5.602 -2.023 1.00 0.00 H new ATOM 0 HB3 LYS A1496 -3.243 6.134 -1.634 1.00 0.00 H new ATOM 0 HG2 LYS A1496 -2.071 6.663 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A1496 -0.646 6.787 -0.249 1.00 0.00 H new ATOM 0 HD2 LYS A1496 -2.210 8.275 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A1496 -3.193 8.436 -0.367 1.00 0.00 H new ATOM 0 HE2 LYS A1496 -0.210 8.872 -0.104 1.00 0.00 H new ATOM 0 HE3 LYS A1496 -1.161 10.134 -0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A1496 -1.022 10.461 1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A1496 -2.630 10.156 1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A1496 -1.708 8.934 1.815 1.00 0.00 H new ATOM 179 N TYR A1497 -2.492 2.389 -1.680 1.00 0.00 N ATOM 180 CA TYR A1497 -3.070 1.347 -2.565 1.00 0.00 C ATOM 181 C TYR A1497 -3.780 0.324 -1.674 1.00 0.00 C ATOM 182 O TYR A1497 -4.769 -0.255 -2.058 1.00 0.00 O ATOM 183 CB TYR A1497 -1.916 0.710 -3.369 1.00 0.00 C ATOM 184 CG TYR A1497 -2.258 -0.676 -3.895 1.00 0.00 C ATOM 185 CD1 TYR A1497 -3.545 -0.973 -4.367 1.00 0.00 C ATOM 186 CD2 TYR A1497 -1.265 -1.658 -3.917 1.00 0.00 C ATOM 187 CE1 TYR A1497 -3.831 -2.251 -4.860 1.00 0.00 C ATOM 188 CE2 TYR A1497 -1.551 -2.934 -4.404 1.00 0.00 C ATOM 189 CZ TYR A1497 -2.835 -3.233 -4.878 1.00 0.00 C ATOM 190 OH TYR A1497 -3.115 -4.493 -5.364 1.00 0.00 O ATOM 0 H TYR A1497 -1.539 2.206 -1.366 1.00 0.00 H new ATOM 0 HA TYR A1497 -3.793 1.754 -3.272 1.00 0.00 H new ATOM 0 HB2 TYR A1497 -1.662 1.359 -4.207 1.00 0.00 H new ATOM 0 HB3 TYR A1497 -1.031 0.645 -2.736 1.00 0.00 H new ATOM 0 HD1 TYR A1497 -4.315 -0.216 -4.350 1.00 0.00 H new ATOM 0 HD2 TYR A1497 -0.273 -1.429 -3.556 1.00 0.00 H new ATOM 0 HE1 TYR A1497 -4.821 -2.479 -5.227 1.00 0.00 H new ATOM 0 HE2 TYR A1497 -0.782 -3.692 -4.416 1.00 0.00 H new ATOM 0 HH TYR A1497 -2.312 -5.052 -5.305 1.00 0.00 H new ATOM 200 N TYR A1498 -3.274 0.112 -0.488 1.00 0.00 N ATOM 201 CA TYR A1498 -3.898 -0.867 0.443 1.00 0.00 C ATOM 202 C TYR A1498 -5.341 -0.456 0.760 1.00 0.00 C ATOM 203 O TYR A1498 -6.157 -1.285 1.118 1.00 0.00 O ATOM 204 CB TYR A1498 -3.087 -0.905 1.738 1.00 0.00 C ATOM 205 CG TYR A1498 -1.896 -1.845 1.608 1.00 0.00 C ATOM 206 CD1 TYR A1498 -1.183 -1.955 0.397 1.00 0.00 C ATOM 207 CD2 TYR A1498 -1.498 -2.603 2.717 1.00 0.00 C ATOM 208 CE1 TYR A1498 -0.085 -2.820 0.309 1.00 0.00 C ATOM 209 CE2 TYR A1498 -0.401 -3.466 2.622 1.00 0.00 C ATOM 210 CZ TYR A1498 0.306 -3.575 1.419 1.00 0.00 C ATOM 211 OH TYR A1498 1.388 -4.426 1.330 1.00 0.00 O ATOM 0 H TYR A1498 -2.446 0.582 -0.123 1.00 0.00 H new ATOM 0 HA TYR A1498 -3.908 -1.851 -0.025 1.00 0.00 H new ATOM 0 HB2 TYR A1498 -2.738 0.098 1.982 1.00 0.00 H new ATOM 0 HB3 TYR A1498 -3.724 -1.230 2.561 1.00 0.00 H new ATOM 0 HD1 TYR A1498 -1.483 -1.373 -0.462 1.00 0.00 H new ATOM 0 HD2 TYR A1498 -2.040 -2.521 3.648 1.00 0.00 H new ATOM 0 HE1 TYR A1498 0.461 -2.904 -0.619 1.00 0.00 H new ATOM 0 HE2 TYR A1498 -0.099 -4.050 3.479 1.00 0.00 H new ATOM 0 HH TYR A1498 1.524 -4.873 2.191 1.00 0.00 H new ATOM 221 N ASN A1499 -5.662 0.813 0.645 1.00 0.00 N ATOM 222 CA ASN A1499 -7.056 1.260 0.956 1.00 0.00 C ATOM 223 C ASN A1499 -7.979 0.994 -0.239 1.00 0.00 C ATOM 224 O ASN A1499 -9.178 0.874 -0.083 1.00 0.00 O ATOM 225 CB ASN A1499 -7.062 2.756 1.295 1.00 0.00 C ATOM 226 CG ASN A1499 -6.402 3.556 0.170 1.00 0.00 C ATOM 227 OD1 ASN A1499 -6.670 3.331 -0.993 1.00 0.00 O ATOM 228 ND2 ASN A1499 -5.549 4.496 0.474 1.00 0.00 N ATOM 0 H ASN A1499 -5.023 1.552 0.351 1.00 0.00 H new ATOM 0 HA ASN A1499 -7.421 0.696 1.815 1.00 0.00 H new ATOM 0 HB2 ASN A1499 -8.086 3.099 1.442 1.00 0.00 H new ATOM 0 HB3 ASN A1499 -6.531 2.926 2.232 1.00 0.00 H new ATOM 0 HD21 ASN A1499 -5.107 5.042 -0.265 1.00 0.00 H new ATOM 0 HD22 ASN A1499 -5.324 4.684 1.451 1.00 0.00 H new ATOM 235 N ALA A1500 -7.432 0.904 -1.426 1.00 0.00 N ATOM 236 CA ALA A1500 -8.277 0.649 -2.627 1.00 0.00 C ATOM 237 C ALA A1500 -8.459 -0.860 -2.828 1.00 0.00 C ATOM 238 O ALA A1500 -9.454 -1.303 -3.372 1.00 0.00 O ATOM 239 CB ALA A1500 -7.603 1.251 -3.862 1.00 0.00 C ATOM 0 H ALA A1500 -6.434 0.997 -1.613 1.00 0.00 H new ATOM 0 HA ALA A1500 -9.254 1.110 -2.482 1.00 0.00 H new ATOM 0 HB1 ALA A1500 -8.221 1.065 -4.741 1.00 0.00 H new ATOM 0 HB2 ALA A1500 -7.483 2.326 -3.724 1.00 0.00 H new ATOM 0 HB3 ALA A1500 -6.624 0.792 -4.002 1.00 0.00 H new ATOM 245 N MET A1501 -7.509 -1.652 -2.393 1.00 0.00 N ATOM 246 CA MET A1501 -7.633 -3.136 -2.560 1.00 0.00 C ATOM 247 C MET A1501 -8.592 -3.681 -1.502 1.00 0.00 C ATOM 248 O MET A1501 -9.325 -4.622 -1.743 1.00 0.00 O ATOM 249 CB MET A1501 -6.266 -3.828 -2.419 1.00 0.00 C ATOM 250 CG MET A1501 -5.495 -3.244 -1.240 1.00 0.00 C ATOM 251 SD MET A1501 -4.237 -4.412 -0.686 1.00 0.00 S ATOM 252 CE MET A1501 -2.863 -3.641 -1.570 1.00 0.00 C ATOM 0 H MET A1501 -6.656 -1.337 -1.931 1.00 0.00 H new ATOM 0 HA MET A1501 -8.017 -3.341 -3.559 1.00 0.00 H new ATOM 0 HB2 MET A1501 -6.406 -4.899 -2.275 1.00 0.00 H new ATOM 0 HB3 MET A1501 -5.691 -3.702 -3.336 1.00 0.00 H new ATOM 0 HG2 MET A1501 -5.027 -2.304 -1.531 1.00 0.00 H new ATOM 0 HG3 MET A1501 -6.180 -3.020 -0.422 1.00 0.00 H new ATOM 0 HE1 MET A1501 -1.926 -3.882 -1.068 1.00 0.00 H new ATOM 0 HE2 MET A1501 -2.833 -4.015 -2.593 1.00 0.00 H new ATOM 0 HE3 MET A1501 -3.000 -2.560 -1.583 1.00 0.00 H new ATOM 262 N LYS A1502 -8.598 -3.087 -0.335 1.00 0.00 N ATOM 263 CA LYS A1502 -9.516 -3.554 0.745 1.00 0.00 C ATOM 264 C LYS A1502 -10.844 -2.798 0.641 1.00 0.00 C ATOM 265 O LYS A1502 -11.886 -3.303 1.015 1.00 0.00 O ATOM 266 CB LYS A1502 -8.878 -3.281 2.109 1.00 0.00 C ATOM 267 CG LYS A1502 -7.567 -4.062 2.226 1.00 0.00 C ATOM 268 CD LYS A1502 -7.872 -5.540 2.477 1.00 0.00 C ATOM 269 CE LYS A1502 -8.300 -5.733 3.933 1.00 0.00 C ATOM 270 NZ LYS A1502 -8.681 -7.158 4.153 1.00 0.00 N ATOM 0 H LYS A1502 -8.004 -2.296 -0.084 1.00 0.00 H new ATOM 0 HA LYS A1502 -9.695 -4.624 0.637 1.00 0.00 H new ATOM 0 HB2 LYS A1502 -8.690 -2.214 2.227 1.00 0.00 H new ATOM 0 HB3 LYS A1502 -9.561 -3.574 2.907 1.00 0.00 H new ATOM 0 HG2 LYS A1502 -6.983 -3.951 1.313 1.00 0.00 H new ATOM 0 HG3 LYS A1502 -6.964 -3.661 3.041 1.00 0.00 H new ATOM 0 HD2 LYS A1502 -8.662 -5.878 1.807 1.00 0.00 H new ATOM 0 HD3 LYS A1502 -6.991 -6.145 2.262 1.00 0.00 H new ATOM 0 HE2 LYS A1502 -7.486 -5.455 4.603 1.00 0.00 H new ATOM 0 HE3 LYS A1502 -9.141 -5.080 4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A1502 -8.972 -7.291 5.143 1.00 0.00 H new ATOM 0 HZ2 LYS A1502 -9.470 -7.408 3.523 1.00 0.00 H new ATOM 0 HZ3 LYS A1502 -7.867 -7.771 3.947 1.00 0.00 H new