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 Set 1.1: A1490 MET CE :methyl 166:sc= -9.32! (180deg=-11.8!) USER MOD Set 1.2: A1498 TYR OH : rot 180:sc= 0 USER MOD Single : A1491 THR OG1 : rot 180:sc= -0.909 USER MOD Single : A1494 GLN : amide:sc= -0.574 K(o=-0.57,f=-2.8) 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 : A1499 ASN : amide:sc= -4.34 K(o=-4.3,f=-8.3!) USER MOD Single : A1501 MET CE :methyl 151:sc= -8.77! (180deg=-11.2!) USER MOD Single : A1502 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N MET A1490 7.077 0.011 2.221 1.00 0.00 N ATOM 63 CA MET A1490 5.772 0.541 1.734 1.00 0.00 C ATOM 64 C MET A1490 6.007 1.858 0.999 1.00 0.00 C ATOM 65 O MET A1490 6.246 2.888 1.601 1.00 0.00 O ATOM 66 CB MET A1490 4.826 0.779 2.905 1.00 0.00 C ATOM 67 CG MET A1490 4.003 -0.484 3.167 1.00 0.00 C ATOM 68 SD MET A1490 2.527 -0.059 4.129 1.00 0.00 S ATOM 69 CE MET A1490 1.336 -0.112 2.766 1.00 0.00 C ATOM 0 HA MET A1490 5.323 -0.188 1.060 1.00 0.00 H new ATOM 0 HB2 MET A1490 5.394 1.046 3.796 1.00 0.00 H new ATOM 0 HB3 MET A1490 4.164 1.617 2.686 1.00 0.00 H new ATOM 0 HG2 MET A1490 3.714 -0.944 2.222 1.00 0.00 H new ATOM 0 HG3 MET A1490 4.603 -1.216 3.707 1.00 0.00 H new ATOM 0 HE1 MET A1490 0.323 -0.124 3.168 1.00 0.00 H new ATOM 0 HE2 MET A1490 1.465 0.768 2.135 1.00 0.00 H new ATOM 0 HE3 MET A1490 1.502 -1.011 2.173 1.00 0.00 H new ATOM 79 N THR A1491 5.940 1.822 -0.301 1.00 0.00 N ATOM 80 CA THR A1491 6.156 3.057 -1.112 1.00 0.00 C ATOM 81 C THR A1491 5.045 4.060 -0.798 1.00 0.00 C ATOM 82 O THR A1491 4.110 3.755 -0.082 1.00 0.00 O ATOM 83 CB THR A1491 6.124 2.711 -2.613 1.00 0.00 C ATOM 84 OG1 THR A1491 4.778 2.514 -3.026 1.00 0.00 O ATOM 85 CG2 THR A1491 6.930 1.435 -2.884 1.00 0.00 C ATOM 0 H THR A1491 5.743 0.982 -0.845 1.00 0.00 H new ATOM 0 HA THR A1491 7.127 3.488 -0.866 1.00 0.00 H new ATOM 0 HB THR A1491 6.566 3.535 -3.173 1.00 0.00 H new ATOM 0 HG1 THR A1491 4.758 2.296 -3.981 1.00 0.00 H new ATOM 0 HG21 THR A1491 6.898 1.204 -3.949 1.00 0.00 H new ATOM 0 HG22 THR A1491 7.965 1.586 -2.577 1.00 0.00 H new ATOM 0 HG23 THR A1491 6.501 0.607 -2.320 1.00 0.00 H new ATOM 90 N GLU A1492 5.136 5.251 -1.334 1.00 0.00 N ATOM 91 CA GLU A1492 4.080 6.275 -1.075 1.00 0.00 C ATOM 92 C GLU A1492 2.742 5.773 -1.629 1.00 0.00 C ATOM 93 O GLU A1492 1.687 6.111 -1.126 1.00 0.00 O ATOM 94 CB GLU A1492 4.461 7.591 -1.760 1.00 0.00 C ATOM 95 CG GLU A1492 4.685 7.352 -3.257 1.00 0.00 C ATOM 96 CD GLU A1492 5.838 8.229 -3.751 1.00 0.00 C ATOM 97 OE1 GLU A1492 5.875 9.390 -3.379 1.00 0.00 O ATOM 98 OE2 GLU A1492 6.664 7.724 -4.493 1.00 0.00 O ATOM 0 H GLU A1492 5.897 5.558 -1.940 1.00 0.00 H new ATOM 0 HA GLU A1492 3.990 6.443 -0.002 1.00 0.00 H new ATOM 0 HB2 GLU A1492 3.672 8.329 -1.614 1.00 0.00 H new ATOM 0 HB3 GLU A1492 5.366 7.998 -1.308 1.00 0.00 H new ATOM 0 HG2 GLU A1492 4.911 6.301 -3.438 1.00 0.00 H new ATOM 0 HG3 GLU A1492 3.776 7.583 -3.812 1.00 0.00 H new ATOM 105 N GLU A1493 2.783 4.968 -2.663 1.00 0.00 N ATOM 106 CA GLU A1493 1.527 4.437 -3.260 1.00 0.00 C ATOM 107 C GLU A1493 1.063 3.197 -2.486 1.00 0.00 C ATOM 108 O GLU A1493 -0.106 2.860 -2.495 1.00 0.00 O ATOM 109 CB GLU A1493 1.780 4.059 -4.721 1.00 0.00 C ATOM 110 CG GLU A1493 1.501 5.267 -5.617 1.00 0.00 C ATOM 111 CD GLU A1493 2.758 6.136 -5.709 1.00 0.00 C ATOM 112 OE1 GLU A1493 3.839 5.574 -5.753 1.00 0.00 O ATOM 113 OE2 GLU A1493 2.615 7.347 -5.734 1.00 0.00 O ATOM 0 H GLU A1493 3.641 4.657 -3.119 1.00 0.00 H new ATOM 0 HA GLU A1493 0.753 5.203 -3.206 1.00 0.00 H new ATOM 0 HB2 GLU A1493 2.811 3.729 -4.849 1.00 0.00 H new ATOM 0 HB3 GLU A1493 1.140 3.225 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A1493 1.202 4.934 -6.611 1.00 0.00 H new ATOM 0 HG3 GLU A1493 0.672 5.849 -5.213 1.00 0.00 H new ATOM 120 N GLN A1494 1.966 2.515 -1.821 1.00 0.00 N ATOM 121 CA GLN A1494 1.572 1.295 -1.052 1.00 0.00 C ATOM 122 C GLN A1494 0.588 1.679 0.054 1.00 0.00 C ATOM 123 O GLN A1494 -0.406 1.013 0.268 1.00 0.00 O ATOM 124 CB GLN A1494 2.814 0.659 -0.419 1.00 0.00 C ATOM 125 CG GLN A1494 3.623 -0.092 -1.482 1.00 0.00 C ATOM 126 CD GLN A1494 2.785 -1.223 -2.079 1.00 0.00 C ATOM 127 OE1 GLN A1494 1.836 -1.681 -1.473 1.00 0.00 O ATOM 128 NE2 GLN A1494 3.099 -1.696 -3.254 1.00 0.00 N ATOM 0 H GLN A1494 2.957 2.752 -1.779 1.00 0.00 H new ATOM 0 HA GLN A1494 1.102 0.583 -1.731 1.00 0.00 H new ATOM 0 HB2 GLN A1494 3.432 1.430 0.042 1.00 0.00 H new ATOM 0 HB3 GLN A1494 2.516 -0.027 0.374 1.00 0.00 H new ATOM 0 HG2 GLN A1494 3.932 0.596 -2.269 1.00 0.00 H new ATOM 0 HG3 GLN A1494 4.532 -0.498 -1.039 1.00 0.00 H new ATOM 0 HE21 GLN A1494 3.895 -1.312 -3.762 1.00 0.00 H new ATOM 0 HE22 GLN A1494 2.548 -2.450 -3.664 1.00 0.00 H new ATOM 135 N LYS A1495 0.863 2.747 0.761 1.00 0.00 N ATOM 136 CA LYS A1495 -0.050 3.179 1.863 1.00 0.00 C ATOM 137 C LYS A1495 -1.431 3.506 1.287 1.00 0.00 C ATOM 138 O LYS A1495 -2.436 2.986 1.732 1.00 0.00 O ATOM 139 CB LYS A1495 0.527 4.421 2.545 1.00 0.00 C ATOM 140 CG LYS A1495 1.797 4.042 3.308 1.00 0.00 C ATOM 141 CD LYS A1495 1.974 4.976 4.506 1.00 0.00 C ATOM 142 CE LYS A1495 2.685 6.254 4.058 1.00 0.00 C ATOM 143 NZ LYS A1495 2.803 7.189 5.213 1.00 0.00 N ATOM 0 H LYS A1495 1.682 3.339 0.622 1.00 0.00 H new ATOM 0 HA LYS A1495 -0.144 2.374 2.592 1.00 0.00 H new ATOM 0 HB2 LYS A1495 0.752 5.186 1.801 1.00 0.00 H new ATOM 0 HB3 LYS A1495 -0.207 4.847 3.229 1.00 0.00 H new ATOM 0 HG2 LYS A1495 1.735 3.008 3.646 1.00 0.00 H new ATOM 0 HG3 LYS A1495 2.663 4.111 2.650 1.00 0.00 H new ATOM 0 HD2 LYS A1495 1.003 5.220 4.937 1.00 0.00 H new ATOM 0 HD3 LYS A1495 2.553 4.480 5.285 1.00 0.00 H new ATOM 0 HE2 LYS A1495 3.674 6.015 3.668 1.00 0.00 H new ATOM 0 HE3 LYS A1495 2.129 6.727 3.249 1.00 0.00 H new ATOM 0 HZ1 LYS A1495 3.286 8.058 4.908 1.00 0.00 H new ATOM 0 HZ2 LYS A1495 1.854 7.426 5.566 1.00 0.00 H new ATOM 0 HZ3 LYS A1495 3.351 6.736 5.972 1.00 0.00 H new ATOM 157 N LYS A1496 -1.483 4.361 0.296 1.00 0.00 N ATOM 158 CA LYS A1496 -2.795 4.724 -0.318 1.00 0.00 C ATOM 159 C LYS A1496 -3.323 3.570 -1.186 1.00 0.00 C ATOM 160 O LYS A1496 -4.431 3.627 -1.686 1.00 0.00 O ATOM 161 CB LYS A1496 -2.640 5.984 -1.177 1.00 0.00 C ATOM 162 CG LYS A1496 -1.646 5.735 -2.320 1.00 0.00 C ATOM 163 CD LYS A1496 -1.208 7.074 -2.915 1.00 0.00 C ATOM 164 CE LYS A1496 -2.225 7.524 -3.965 1.00 0.00 C ATOM 165 NZ LYS A1496 -1.547 8.379 -4.979 1.00 0.00 N ATOM 0 H LYS A1496 -0.672 4.823 -0.114 1.00 0.00 H new ATOM 0 HA LYS A1496 -3.509 4.917 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A1496 -3.608 6.274 -1.585 1.00 0.00 H new ATOM 0 HB3 LYS A1496 -2.293 6.812 -0.559 1.00 0.00 H new ATOM 0 HG2 LYS A1496 -0.779 5.188 -1.950 1.00 0.00 H new ATOM 0 HG3 LYS A1496 -2.108 5.116 -3.090 1.00 0.00 H new ATOM 0 HD2 LYS A1496 -1.126 7.824 -2.128 1.00 0.00 H new ATOM 0 HD3 LYS A1496 -0.221 6.977 -3.367 1.00 0.00 H new ATOM 0 HE2 LYS A1496 -2.674 6.656 -4.447 1.00 0.00 H new ATOM 0 HE3 LYS A1496 -3.034 8.078 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A1496 -2.238 8.685 -5.693 1.00 0.00 H new ATOM 0 HZ2 LYS A1496 -1.139 9.214 -4.512 1.00 0.00 H new ATOM 0 HZ3 LYS A1496 -0.790 7.836 -5.441 1.00 0.00 H new ATOM 179 N TYR A1497 -2.555 2.521 -1.363 1.00 0.00 N ATOM 180 CA TYR A1497 -3.023 1.375 -2.178 1.00 0.00 C ATOM 181 C TYR A1497 -3.798 0.436 -1.251 1.00 0.00 C ATOM 182 O TYR A1497 -4.739 -0.203 -1.658 1.00 0.00 O ATOM 183 CB TYR A1497 -1.784 0.686 -2.796 1.00 0.00 C ATOM 184 CG TYR A1497 -2.048 -0.760 -3.190 1.00 0.00 C ATOM 185 CD1 TYR A1497 -3.280 -1.147 -3.738 1.00 0.00 C ATOM 186 CD2 TYR A1497 -1.039 -1.709 -3.005 1.00 0.00 C ATOM 187 CE1 TYR A1497 -3.495 -2.482 -4.098 1.00 0.00 C ATOM 188 CE2 TYR A1497 -1.254 -3.040 -3.366 1.00 0.00 C ATOM 189 CZ TYR A1497 -2.482 -3.429 -3.915 1.00 0.00 C ATOM 190 OH TYR A1497 -2.693 -4.745 -4.272 1.00 0.00 O ATOM 0 H TYR A1497 -1.619 2.417 -0.972 1.00 0.00 H new ATOM 0 HA TYR A1497 -3.680 1.683 -2.992 1.00 0.00 H new ATOM 0 HB2 TYR A1497 -1.464 1.245 -3.676 1.00 0.00 H new ATOM 0 HB3 TYR A1497 -0.962 0.719 -2.081 1.00 0.00 H new ATOM 0 HD1 TYR A1497 -4.061 -0.416 -3.882 1.00 0.00 H new ATOM 0 HD2 TYR A1497 -0.091 -1.412 -2.582 1.00 0.00 H new ATOM 0 HE1 TYR A1497 -4.444 -2.781 -4.518 1.00 0.00 H new ATOM 0 HE2 TYR A1497 -0.472 -3.771 -3.222 1.00 0.00 H new ATOM 0 HH TYR A1497 -1.888 -5.269 -4.080 1.00 0.00 H new ATOM 200 N TYR A1498 -3.402 0.363 -0.006 1.00 0.00 N ATOM 201 CA TYR A1498 -4.095 -0.528 0.967 1.00 0.00 C ATOM 202 C TYR A1498 -5.589 -0.189 1.049 1.00 0.00 C ATOM 203 O TYR A1498 -6.399 -1.036 1.376 1.00 0.00 O ATOM 204 CB TYR A1498 -3.456 -0.346 2.345 1.00 0.00 C ATOM 205 CG TYR A1498 -2.227 -1.233 2.493 1.00 0.00 C ATOM 206 CD1 TYR A1498 -1.399 -1.526 1.390 1.00 0.00 C ATOM 207 CD2 TYR A1498 -1.910 -1.758 3.754 1.00 0.00 C ATOM 208 CE1 TYR A1498 -0.270 -2.336 1.556 1.00 0.00 C ATOM 209 CE2 TYR A1498 -0.781 -2.569 3.914 1.00 0.00 C ATOM 210 CZ TYR A1498 0.038 -2.858 2.817 1.00 0.00 C ATOM 211 OH TYR A1498 1.151 -3.657 2.979 1.00 0.00 O ATOM 0 H TYR A1498 -2.619 0.890 0.380 1.00 0.00 H new ATOM 0 HA TYR A1498 -3.995 -1.561 0.635 1.00 0.00 H new ATOM 0 HB2 TYR A1498 -3.176 0.698 2.486 1.00 0.00 H new ATOM 0 HB3 TYR A1498 -4.181 -0.589 3.122 1.00 0.00 H new ATOM 0 HD1 TYR A1498 -1.636 -1.125 0.416 1.00 0.00 H new ATOM 0 HD2 TYR A1498 -2.539 -1.536 4.604 1.00 0.00 H new ATOM 0 HE1 TYR A1498 0.364 -2.558 0.710 1.00 0.00 H new ATOM 0 HE2 TYR A1498 -0.541 -2.973 4.887 1.00 0.00 H new ATOM 0 HH TYR A1498 1.221 -3.935 3.916 1.00 0.00 H new ATOM 221 N ASN A1499 -5.962 1.039 0.766 1.00 0.00 N ATOM 222 CA ASN A1499 -7.411 1.410 0.844 1.00 0.00 C ATOM 223 C ASN A1499 -8.132 0.972 -0.434 1.00 0.00 C ATOM 224 O ASN A1499 -9.315 0.690 -0.421 1.00 0.00 O ATOM 225 CB ASN A1499 -7.557 2.925 1.031 1.00 0.00 C ATOM 226 CG ASN A1499 -6.739 3.671 -0.023 1.00 0.00 C ATOM 227 OD1 ASN A1499 -6.860 3.411 -1.202 1.00 0.00 O ATOM 228 ND2 ASN A1499 -5.907 4.603 0.358 1.00 0.00 N ATOM 0 H ASN A1499 -5.333 1.792 0.488 1.00 0.00 H new ATOM 0 HA ASN A1499 -7.859 0.903 1.698 1.00 0.00 H new ATOM 0 HB2 ASN A1499 -8.607 3.208 0.954 1.00 0.00 H new ATOM 0 HB3 ASN A1499 -7.223 3.209 2.029 1.00 0.00 H new ATOM 0 HD21 ASN A1499 -5.359 5.112 -0.336 1.00 0.00 H new ATOM 0 HD22 ASN A1499 -5.805 4.822 1.349 1.00 0.00 H new ATOM 235 N ALA A1500 -7.428 0.912 -1.535 1.00 0.00 N ATOM 236 CA ALA A1500 -8.066 0.492 -2.817 1.00 0.00 C ATOM 237 C ALA A1500 -8.185 -1.036 -2.867 1.00 0.00 C ATOM 238 O ALA A1500 -9.050 -1.575 -3.531 1.00 0.00 O ATOM 239 CB ALA A1500 -7.211 0.971 -3.991 1.00 0.00 C ATOM 0 H ALA A1500 -6.435 1.137 -1.601 1.00 0.00 H new ATOM 0 HA ALA A1500 -9.061 0.932 -2.881 1.00 0.00 H new ATOM 0 HB1 ALA A1500 -7.676 0.665 -4.928 1.00 0.00 H new ATOM 0 HB2 ALA A1500 -7.131 2.058 -3.963 1.00 0.00 H new ATOM 0 HB3 ALA A1500 -6.216 0.532 -3.919 1.00 0.00 H new ATOM 245 N MET A1501 -7.324 -1.738 -2.169 1.00 0.00 N ATOM 246 CA MET A1501 -7.388 -3.231 -2.175 1.00 0.00 C ATOM 247 C MET A1501 -8.451 -3.694 -1.181 1.00 0.00 C ATOM 248 O MET A1501 -9.117 -4.690 -1.392 1.00 0.00 O ATOM 249 CB MET A1501 -6.029 -3.841 -1.797 1.00 0.00 C ATOM 250 CG MET A1501 -5.442 -3.121 -0.585 1.00 0.00 C ATOM 251 SD MET A1501 -4.222 -4.176 0.225 1.00 0.00 S ATOM 252 CE MET A1501 -2.777 -3.464 -0.594 1.00 0.00 C ATOM 0 H MET A1501 -6.580 -1.340 -1.596 1.00 0.00 H new ATOM 0 HA MET A1501 -7.646 -3.565 -3.180 1.00 0.00 H new ATOM 0 HB2 MET A1501 -6.148 -4.902 -1.576 1.00 0.00 H new ATOM 0 HB3 MET A1501 -5.342 -3.766 -2.640 1.00 0.00 H new ATOM 0 HG2 MET A1501 -4.977 -2.186 -0.897 1.00 0.00 H new ATOM 0 HG3 MET A1501 -6.236 -2.864 0.116 1.00 0.00 H new ATOM 0 HE1 MET A1501 -1.908 -3.554 0.058 1.00 0.00 H new ATOM 0 HE2 MET A1501 -2.588 -3.997 -1.526 1.00 0.00 H new ATOM 0 HE3 MET A1501 -2.962 -2.412 -0.809 1.00 0.00 H new ATOM 262 N LYS A1502 -8.619 -2.973 -0.100 1.00 0.00 N ATOM 263 CA LYS A1502 -9.646 -3.361 0.911 1.00 0.00 C ATOM 264 C LYS A1502 -11.037 -2.867 0.477 1.00 0.00 C ATOM 265 O LYS A1502 -12.026 -3.155 1.126 1.00 0.00 O ATOM 266 CB LYS A1502 -9.284 -2.750 2.270 1.00 0.00 C ATOM 267 CG LYS A1502 -9.200 -1.220 2.156 1.00 0.00 C ATOM 268 CD LYS A1502 -10.405 -0.581 2.850 1.00 0.00 C ATOM 269 CE LYS A1502 -10.008 0.789 3.403 1.00 0.00 C ATOM 270 NZ LYS A1502 -11.110 1.321 4.253 1.00 0.00 N ATOM 0 H LYS A1502 -8.088 -2.132 0.125 1.00 0.00 H new ATOM 0 HA LYS A1502 -9.668 -4.448 0.992 1.00 0.00 H new ATOM 0 HB2 LYS A1502 -10.032 -3.026 3.013 1.00 0.00 H new ATOM 0 HB3 LYS A1502 -8.330 -3.150 2.615 1.00 0.00 H new ATOM 0 HG2 LYS A1502 -8.276 -0.863 2.610 1.00 0.00 H new ATOM 0 HG3 LYS A1502 -9.175 -0.925 1.107 1.00 0.00 H new ATOM 0 HD2 LYS A1502 -11.230 -0.475 2.146 1.00 0.00 H new ATOM 0 HD3 LYS A1502 -10.756 -1.223 3.658 1.00 0.00 H new ATOM 0 HE2 LYS A1502 -9.092 0.705 3.987 1.00 0.00 H new ATOM 0 HE3 LYS A1502 -9.802 1.478 2.584 1.00 0.00 H new ATOM 0 HZ1 LYS A1502 -10.840 2.252 4.629 1.00 0.00 H new ATOM 0 HZ2 LYS A1502 -11.974 1.415 3.682 1.00 0.00 H new ATOM 0 HZ3 LYS A1502 -11.286 0.667 5.042 1.00 0.00 H new