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 167:sc= -6.41! (180deg=-8.29!) USER MOD Single : A1491 THR OG1 : rot 180:sc= -0.503 USER MOD Single : A1494 GLN : amide:sc= -0.484 K(o=-0.48,f=-2.2) USER MOD Single : A1495 LYS NZ :NH3+ -154:sc= -0.201 (180deg=-1.09) 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 99:sc= 0.98 USER MOD Single : A1499 ASN : amide:sc= -3.73 X(o=-3.7,f=-3.5!) USER MOD Single : A1501 MET CE :methyl 145:sc= -8.34! (180deg=-11.3!) USER MOD Single : A1502 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N MET A1490 6.408 -0.362 2.325 1.00 0.00 N ATOM 63 CA MET A1490 5.193 0.421 1.971 1.00 0.00 C ATOM 64 C MET A1490 5.615 1.797 1.483 1.00 0.00 C ATOM 65 O MET A1490 5.705 2.748 2.236 1.00 0.00 O ATOM 66 CB MET A1490 4.276 0.584 3.169 1.00 0.00 C ATOM 67 CG MET A1490 3.682 -0.770 3.559 1.00 0.00 C ATOM 68 SD MET A1490 2.119 -0.513 4.437 1.00 0.00 S ATOM 69 CE MET A1490 1.206 0.240 3.067 1.00 0.00 C ATOM 0 HA MET A1490 4.652 -0.116 1.192 1.00 0.00 H new ATOM 0 HB2 MET A1490 4.831 1.002 4.008 1.00 0.00 H new ATOM 0 HB3 MET A1490 3.477 1.287 2.933 1.00 0.00 H new ATOM 0 HG2 MET A1490 3.516 -1.376 2.669 1.00 0.00 H new ATOM 0 HG3 MET A1490 4.381 -1.317 4.191 1.00 0.00 H new ATOM 0 HE1 MET A1490 0.144 0.272 3.311 1.00 0.00 H new ATOM 0 HE2 MET A1490 1.571 1.254 2.900 1.00 0.00 H new ATOM 0 HE3 MET A1490 1.353 -0.352 2.163 1.00 0.00 H new ATOM 79 N THR A1491 5.875 1.891 0.220 1.00 0.00 N ATOM 80 CA THR A1491 6.304 3.185 -0.387 1.00 0.00 C ATOM 81 C THR A1491 5.176 4.209 -0.243 1.00 0.00 C ATOM 82 O THR A1491 4.243 4.012 0.513 1.00 0.00 O ATOM 83 CB THR A1491 6.627 2.975 -1.877 1.00 0.00 C ATOM 84 OG1 THR A1491 5.415 2.881 -2.616 1.00 0.00 O ATOM 85 CG2 THR A1491 7.437 1.686 -2.065 1.00 0.00 C ATOM 0 H THR A1491 5.809 1.114 -0.438 1.00 0.00 H new ATOM 0 HA THR A1491 7.195 3.551 0.124 1.00 0.00 H new ATOM 0 HB THR A1491 7.213 3.821 -2.235 1.00 0.00 H new ATOM 0 HG1 THR A1491 5.620 2.749 -3.565 1.00 0.00 H new ATOM 0 HG21 THR A1491 7.660 1.547 -3.123 1.00 0.00 H new ATOM 0 HG22 THR A1491 8.369 1.757 -1.504 1.00 0.00 H new ATOM 0 HG23 THR A1491 6.859 0.837 -1.702 1.00 0.00 H new ATOM 90 N GLU A1492 5.257 5.298 -0.965 1.00 0.00 N ATOM 91 CA GLU A1492 4.191 6.339 -0.878 1.00 0.00 C ATOM 92 C GLU A1492 2.919 5.828 -1.558 1.00 0.00 C ATOM 93 O GLU A1492 1.820 6.208 -1.200 1.00 0.00 O ATOM 94 CB GLU A1492 4.668 7.613 -1.579 1.00 0.00 C ATOM 95 CG GLU A1492 5.434 8.488 -0.585 1.00 0.00 C ATOM 96 CD GLU A1492 5.610 9.891 -1.167 1.00 0.00 C ATOM 97 OE1 GLU A1492 6.309 10.016 -2.160 1.00 0.00 O ATOM 98 OE2 GLU A1492 5.042 10.817 -0.611 1.00 0.00 O ATOM 0 H GLU A1492 6.017 5.510 -1.611 1.00 0.00 H new ATOM 0 HA GLU A1492 3.979 6.556 0.169 1.00 0.00 H new ATOM 0 HB2 GLU A1492 5.308 7.358 -2.423 1.00 0.00 H new ATOM 0 HB3 GLU A1492 3.815 8.161 -1.980 1.00 0.00 H new ATOM 0 HG2 GLU A1492 4.894 8.541 0.360 1.00 0.00 H new ATOM 0 HG3 GLU A1492 6.408 8.047 -0.372 1.00 0.00 H new ATOM 105 N GLU A1493 3.061 4.973 -2.539 1.00 0.00 N ATOM 106 CA GLU A1493 1.868 4.436 -3.252 1.00 0.00 C ATOM 107 C GLU A1493 1.296 3.243 -2.480 1.00 0.00 C ATOM 108 O GLU A1493 0.107 2.988 -2.514 1.00 0.00 O ATOM 109 CB GLU A1493 2.274 3.984 -4.657 1.00 0.00 C ATOM 110 CG GLU A1493 2.102 5.146 -5.637 1.00 0.00 C ATOM 111 CD GLU A1493 3.009 4.929 -6.850 1.00 0.00 C ATOM 112 OE1 GLU A1493 4.214 5.028 -6.690 1.00 0.00 O ATOM 113 OE2 GLU A1493 2.482 4.668 -7.919 1.00 0.00 O ATOM 0 H GLU A1493 3.958 4.624 -2.877 1.00 0.00 H new ATOM 0 HA GLU A1493 1.111 5.217 -3.323 1.00 0.00 H new ATOM 0 HB2 GLU A1493 3.310 3.645 -4.656 1.00 0.00 H new ATOM 0 HB3 GLU A1493 1.662 3.138 -4.969 1.00 0.00 H new ATOM 0 HG2 GLU A1493 1.062 5.216 -5.955 1.00 0.00 H new ATOM 0 HG3 GLU A1493 2.350 6.088 -5.148 1.00 0.00 H new ATOM 120 N GLN A1494 2.135 2.512 -1.790 1.00 0.00 N ATOM 121 CA GLN A1494 1.647 1.332 -1.019 1.00 0.00 C ATOM 122 C GLN A1494 0.680 1.795 0.074 1.00 0.00 C ATOM 123 O GLN A1494 -0.293 1.127 0.374 1.00 0.00 O ATOM 124 CB GLN A1494 2.835 0.610 -0.375 1.00 0.00 C ATOM 125 CG GLN A1494 3.814 0.143 -1.455 1.00 0.00 C ATOM 126 CD GLN A1494 3.124 -0.836 -2.410 1.00 0.00 C ATOM 127 OE1 GLN A1494 2.206 -1.535 -2.025 1.00 0.00 O ATOM 128 NE2 GLN A1494 3.532 -0.917 -3.646 1.00 0.00 N ATOM 0 H GLN A1494 3.139 2.683 -1.728 1.00 0.00 H new ATOM 0 HA GLN A1494 1.131 0.650 -1.695 1.00 0.00 H new ATOM 0 HB2 GLN A1494 3.342 1.277 0.322 1.00 0.00 H new ATOM 0 HB3 GLN A1494 2.482 -0.245 0.201 1.00 0.00 H new ATOM 0 HG2 GLN A1494 4.189 1.002 -2.012 1.00 0.00 H new ATOM 0 HG3 GLN A1494 4.676 -0.337 -0.991 1.00 0.00 H new ATOM 0 HE21 GLN A1494 4.302 -0.331 -3.968 1.00 0.00 H new ATOM 0 HE22 GLN A1494 3.081 -1.567 -4.290 1.00 0.00 H new ATOM 135 N LYS A1495 0.939 2.931 0.670 1.00 0.00 N ATOM 136 CA LYS A1495 0.037 3.441 1.745 1.00 0.00 C ATOM 137 C LYS A1495 -1.343 3.730 1.153 1.00 0.00 C ATOM 138 O LYS A1495 -2.357 3.336 1.699 1.00 0.00 O ATOM 139 CB LYS A1495 0.619 4.727 2.338 1.00 0.00 C ATOM 140 CG LYS A1495 1.830 4.385 3.210 1.00 0.00 C ATOM 141 CD LYS A1495 1.892 5.346 4.400 1.00 0.00 C ATOM 142 CE LYS A1495 1.058 4.786 5.554 1.00 0.00 C ATOM 143 NZ LYS A1495 -0.311 5.374 5.510 1.00 0.00 N ATOM 0 H LYS A1495 1.738 3.528 0.458 1.00 0.00 H new ATOM 0 HA LYS A1495 -0.052 2.691 2.531 1.00 0.00 H new ATOM 0 HB2 LYS A1495 0.913 5.408 1.539 1.00 0.00 H new ATOM 0 HB3 LYS A1495 -0.137 5.241 2.932 1.00 0.00 H new ATOM 0 HG2 LYS A1495 1.758 3.356 3.563 1.00 0.00 H new ATOM 0 HG3 LYS A1495 2.746 4.457 2.623 1.00 0.00 H new ATOM 0 HD2 LYS A1495 2.926 5.482 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A1495 1.516 6.327 4.109 1.00 0.00 H new ATOM 0 HE2 LYS A1495 1.001 3.700 5.482 1.00 0.00 H new ATOM 0 HE3 LYS A1495 1.534 5.018 6.507 1.00 0.00 H new ATOM 0 HZ1 LYS A1495 -0.722 5.369 6.465 1.00 0.00 H new ATOM 0 HZ2 LYS A1495 -0.258 6.352 5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A1495 -0.910 4.812 4.873 1.00 0.00 H new ATOM 157 N LYS A1496 -1.388 4.410 0.034 1.00 0.00 N ATOM 158 CA LYS A1496 -2.698 4.724 -0.607 1.00 0.00 C ATOM 159 C LYS A1496 -3.215 3.509 -1.393 1.00 0.00 C ATOM 160 O LYS A1496 -4.274 3.562 -1.990 1.00 0.00 O ATOM 161 CB LYS A1496 -2.531 5.904 -1.563 1.00 0.00 C ATOM 162 CG LYS A1496 -1.964 7.105 -0.803 1.00 0.00 C ATOM 163 CD LYS A1496 -1.079 7.931 -1.738 1.00 0.00 C ATOM 164 CE LYS A1496 -0.186 8.856 -0.910 1.00 0.00 C ATOM 165 NZ LYS A1496 -0.997 9.996 -0.392 1.00 0.00 N ATOM 0 H LYS A1496 -0.570 4.761 -0.463 1.00 0.00 H new ATOM 0 HA LYS A1496 -3.416 4.976 0.173 1.00 0.00 H new ATOM 0 HB2 LYS A1496 -1.864 5.631 -2.381 1.00 0.00 H new ATOM 0 HB3 LYS A1496 -3.492 6.163 -2.008 1.00 0.00 H new ATOM 0 HG2 LYS A1496 -2.776 7.720 -0.417 1.00 0.00 H new ATOM 0 HG3 LYS A1496 -1.385 6.765 0.056 1.00 0.00 H new ATOM 0 HD2 LYS A1496 -0.467 7.272 -2.353 1.00 0.00 H new ATOM 0 HD3 LYS A1496 -1.697 8.517 -2.418 1.00 0.00 H new ATOM 0 HE2 LYS A1496 0.257 8.305 -0.081 1.00 0.00 H new ATOM 0 HE3 LYS A1496 0.636 9.228 -1.521 1.00 0.00 H new ATOM 0 HZ1 LYS A1496 -0.391 10.626 0.171 1.00 0.00 H new ATOM 0 HZ2 LYS A1496 -1.400 10.527 -1.191 1.00 0.00 H new ATOM 0 HZ3 LYS A1496 -1.767 9.632 0.205 1.00 0.00 H new ATOM 179 N TYR A1497 -2.491 2.414 -1.393 1.00 0.00 N ATOM 180 CA TYR A1497 -2.948 1.206 -2.122 1.00 0.00 C ATOM 181 C TYR A1497 -3.774 0.363 -1.146 1.00 0.00 C ATOM 182 O TYR A1497 -4.715 -0.292 -1.531 1.00 0.00 O ATOM 183 CB TYR A1497 -1.696 0.452 -2.628 1.00 0.00 C ATOM 184 CG TYR A1497 -1.957 -1.027 -2.876 1.00 0.00 C ATOM 185 CD1 TYR A1497 -3.168 -1.464 -3.431 1.00 0.00 C ATOM 186 CD2 TYR A1497 -0.963 -1.956 -2.551 1.00 0.00 C ATOM 187 CE1 TYR A1497 -3.380 -2.829 -3.659 1.00 0.00 C ATOM 188 CE2 TYR A1497 -1.176 -3.316 -2.775 1.00 0.00 C ATOM 189 CZ TYR A1497 -2.384 -3.755 -3.330 1.00 0.00 C ATOM 190 OH TYR A1497 -2.592 -5.101 -3.554 1.00 0.00 O ATOM 0 H TYR A1497 -1.597 2.313 -0.913 1.00 0.00 H new ATOM 0 HA TYR A1497 -3.570 1.446 -2.984 1.00 0.00 H new ATOM 0 HB2 TYR A1497 -1.348 0.914 -3.552 1.00 0.00 H new ATOM 0 HB3 TYR A1497 -0.894 0.557 -1.897 1.00 0.00 H new ATOM 0 HD1 TYR A1497 -3.937 -0.748 -3.682 1.00 0.00 H new ATOM 0 HD2 TYR A1497 -0.029 -1.620 -2.126 1.00 0.00 H new ATOM 0 HE1 TYR A1497 -4.312 -3.167 -4.088 1.00 0.00 H new ATOM 0 HE2 TYR A1497 -0.408 -4.031 -2.520 1.00 0.00 H new ATOM 0 HH TYR A1497 -1.801 -5.606 -3.271 1.00 0.00 H new ATOM 200 N TYR A1498 -3.419 0.385 0.113 1.00 0.00 N ATOM 201 CA TYR A1498 -4.161 -0.410 1.134 1.00 0.00 C ATOM 202 C TYR A1498 -5.657 -0.070 1.117 1.00 0.00 C ATOM 203 O TYR A1498 -6.481 -0.881 1.498 1.00 0.00 O ATOM 204 CB TYR A1498 -3.591 -0.096 2.517 1.00 0.00 C ATOM 205 CG TYR A1498 -2.368 -0.955 2.808 1.00 0.00 C ATOM 206 CD1 TYR A1498 -1.478 -1.332 1.781 1.00 0.00 C ATOM 207 CD2 TYR A1498 -2.118 -1.368 4.123 1.00 0.00 C ATOM 208 CE1 TYR A1498 -0.357 -2.116 2.076 1.00 0.00 C ATOM 209 CE2 TYR A1498 -0.994 -2.150 4.415 1.00 0.00 C ATOM 210 CZ TYR A1498 -0.115 -2.523 3.392 1.00 0.00 C ATOM 211 OH TYR A1498 0.993 -3.293 3.683 1.00 0.00 O ATOM 0 H TYR A1498 -2.637 0.927 0.480 1.00 0.00 H new ATOM 0 HA TYR A1498 -4.045 -1.469 0.903 1.00 0.00 H new ATOM 0 HB2 TYR A1498 -3.321 0.959 2.573 1.00 0.00 H new ATOM 0 HB3 TYR A1498 -4.353 -0.271 3.277 1.00 0.00 H new ATOM 0 HD1 TYR A1498 -1.662 -1.015 0.765 1.00 0.00 H new ATOM 0 HD2 TYR A1498 -2.795 -1.082 4.915 1.00 0.00 H new ATOM 0 HE1 TYR A1498 0.321 -2.407 1.287 1.00 0.00 H new ATOM 0 HE2 TYR A1498 -0.805 -2.466 5.430 1.00 0.00 H new ATOM 0 HH TYR A1498 1.704 -2.721 4.040 1.00 0.00 H new ATOM 221 N ASN A1499 -6.016 1.118 0.690 1.00 0.00 N ATOM 222 CA ASN A1499 -7.466 1.491 0.666 1.00 0.00 C ATOM 223 C ASN A1499 -8.127 0.918 -0.591 1.00 0.00 C ATOM 224 O ASN A1499 -9.296 0.581 -0.585 1.00 0.00 O ATOM 225 CB ASN A1499 -7.620 3.016 0.682 1.00 0.00 C ATOM 226 CG ASN A1499 -6.746 3.645 -0.402 1.00 0.00 C ATOM 227 OD1 ASN A1499 -5.727 4.237 -0.107 1.00 0.00 O ATOM 228 ND2 ASN A1499 -7.106 3.547 -1.653 1.00 0.00 N ATOM 0 H ASN A1499 -5.374 1.839 0.360 1.00 0.00 H new ATOM 0 HA ASN A1499 -7.951 1.077 1.550 1.00 0.00 H new ATOM 0 HB2 ASN A1499 -8.664 3.285 0.520 1.00 0.00 H new ATOM 0 HB3 ASN A1499 -7.338 3.407 1.659 1.00 0.00 H new ATOM 0 HD21 ASN A1499 -6.532 3.968 -2.383 1.00 0.00 H new ATOM 0 HD22 ASN A1499 -7.962 3.050 -1.900 1.00 0.00 H new ATOM 235 N ALA A1500 -7.389 0.807 -1.665 1.00 0.00 N ATOM 236 CA ALA A1500 -7.966 0.258 -2.926 1.00 0.00 C ATOM 237 C ALA A1500 -8.103 -1.266 -2.819 1.00 0.00 C ATOM 238 O ALA A1500 -8.960 -1.863 -3.442 1.00 0.00 O ATOM 239 CB ALA A1500 -7.047 0.599 -4.096 1.00 0.00 C ATOM 0 H ALA A1500 -6.406 1.075 -1.722 1.00 0.00 H new ATOM 0 HA ALA A1500 -8.950 0.698 -3.089 1.00 0.00 H new ATOM 0 HB1 ALA A1500 -7.468 0.198 -5.018 1.00 0.00 H new ATOM 0 HB2 ALA A1500 -6.952 1.682 -4.181 1.00 0.00 H new ATOM 0 HB3 ALA A1500 -6.063 0.161 -3.926 1.00 0.00 H new ATOM 245 N MET A1501 -7.265 -1.894 -2.033 1.00 0.00 N ATOM 246 CA MET A1501 -7.341 -3.378 -1.880 1.00 0.00 C ATOM 247 C MET A1501 -8.432 -3.722 -0.867 1.00 0.00 C ATOM 248 O MET A1501 -9.070 -4.755 -0.954 1.00 0.00 O ATOM 249 CB MET A1501 -5.997 -3.941 -1.401 1.00 0.00 C ATOM 250 CG MET A1501 -5.478 -3.120 -0.222 1.00 0.00 C ATOM 251 SD MET A1501 -4.311 -4.104 0.742 1.00 0.00 S ATOM 252 CE MET A1501 -2.819 -3.484 -0.069 1.00 0.00 C ATOM 0 H MET A1501 -6.530 -1.441 -1.490 1.00 0.00 H new ATOM 0 HA MET A1501 -7.577 -3.822 -2.847 1.00 0.00 H new ATOM 0 HB2 MET A1501 -6.115 -4.984 -1.105 1.00 0.00 H new ATOM 0 HB3 MET A1501 -5.273 -3.920 -2.216 1.00 0.00 H new ATOM 0 HG2 MET A1501 -4.992 -2.214 -0.584 1.00 0.00 H new ATOM 0 HG3 MET A1501 -6.310 -2.805 0.408 1.00 0.00 H new ATOM 0 HE1 MET A1501 -2.010 -3.419 0.658 1.00 0.00 H new ATOM 0 HE2 MET A1501 -2.532 -4.164 -0.871 1.00 0.00 H new ATOM 0 HE3 MET A1501 -3.015 -2.495 -0.484 1.00 0.00 H new ATOM 262 N LYS A1502 -8.651 -2.860 0.093 1.00 0.00 N ATOM 263 CA LYS A1502 -9.702 -3.123 1.118 1.00 0.00 C ATOM 264 C LYS A1502 -11.096 -2.884 0.519 1.00 0.00 C ATOM 265 O LYS A1502 -12.091 -3.321 1.069 1.00 0.00 O ATOM 266 CB LYS A1502 -9.494 -2.181 2.309 1.00 0.00 C ATOM 267 CG LYS A1502 -10.369 -2.632 3.491 1.00 0.00 C ATOM 268 CD LYS A1502 -9.481 -3.052 4.667 1.00 0.00 C ATOM 269 CE LYS A1502 -9.241 -4.561 4.610 1.00 0.00 C ATOM 270 NZ LYS A1502 -8.593 -5.009 5.876 1.00 0.00 N ATOM 0 H LYS A1502 -8.144 -1.982 0.210 1.00 0.00 H new ATOM 0 HA LYS A1502 -9.628 -4.160 1.447 1.00 0.00 H new ATOM 0 HB2 LYS A1502 -8.444 -2.178 2.603 1.00 0.00 H new ATOM 0 HB3 LYS A1502 -9.749 -1.160 2.025 1.00 0.00 H new ATOM 0 HG2 LYS A1502 -11.031 -1.821 3.795 1.00 0.00 H new ATOM 0 HG3 LYS A1502 -11.004 -3.465 3.188 1.00 0.00 H new ATOM 0 HD2 LYS A1502 -8.531 -2.520 4.627 1.00 0.00 H new ATOM 0 HD3 LYS A1502 -9.957 -2.784 5.610 1.00 0.00 H new ATOM 0 HE2 LYS A1502 -10.186 -5.085 4.467 1.00 0.00 H new ATOM 0 HE3 LYS A1502 -8.608 -4.807 3.758 1.00 0.00 H new ATOM 0 HZ1 LYS A1502 -8.429 -6.035 5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A1502 -7.684 -4.518 5.993 1.00 0.00 H new ATOM 0 HZ3 LYS A1502 -9.213 -4.787 6.681 1.00 0.00 H new