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 180:sc= -11.5! (180deg=-11.5!) USER MOD Single : A1491 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A1494 GLN : amide:sc= -0.965 K(o=-0.97,f=-5.8!) USER MOD Single : A1495 LYS NZ :NH3+ 153:sc= -0.124 (180deg=-0.855) 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 69:sc= 0.441 USER MOD Single : A1499 ASN : amide:sc= -4.71 X(o=-4.7,f=-4.8!) USER MOD Single : A1501 MET CE :methyl 162:sc= -9.37! (180deg=-10.5!) USER MOD Single : A1502 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.674) USER MOD ----------------------------------------------------------------- ATOM 62 N MET A1490 6.721 -0.470 2.714 1.00 0.00 N ATOM 63 CA MET A1490 5.610 0.174 1.965 1.00 0.00 C ATOM 64 C MET A1490 6.029 1.591 1.582 1.00 0.00 C ATOM 65 O MET A1490 6.690 2.279 2.335 1.00 0.00 O ATOM 66 CB MET A1490 4.362 0.246 2.843 1.00 0.00 C ATOM 67 CG MET A1490 3.746 -1.147 2.986 1.00 0.00 C ATOM 68 SD MET A1490 3.027 -1.655 1.404 1.00 0.00 S ATOM 69 CE MET A1490 1.626 -0.507 1.404 1.00 0.00 C ATOM 0 HA MET A1490 5.389 -0.411 1.072 1.00 0.00 H new ATOM 0 HB2 MET A1490 4.620 0.642 3.825 1.00 0.00 H new ATOM 0 HB3 MET A1490 3.637 0.931 2.404 1.00 0.00 H new ATOM 0 HG2 MET A1490 4.507 -1.862 3.298 1.00 0.00 H new ATOM 0 HG3 MET A1490 2.979 -1.139 3.760 1.00 0.00 H new ATOM 0 HE1 MET A1490 1.037 -0.652 0.499 1.00 0.00 H new ATOM 0 HE2 MET A1490 1.002 -0.695 2.277 1.00 0.00 H new ATOM 0 HE3 MET A1490 1.995 0.518 1.436 1.00 0.00 H new ATOM 79 N THR A1491 5.649 2.022 0.415 1.00 0.00 N ATOM 80 CA THR A1491 6.016 3.394 -0.043 1.00 0.00 C ATOM 81 C THR A1491 4.784 4.298 0.038 1.00 0.00 C ATOM 82 O THR A1491 3.783 3.941 0.630 1.00 0.00 O ATOM 83 CB THR A1491 6.528 3.342 -1.493 1.00 0.00 C ATOM 84 OG1 THR A1491 5.426 3.202 -2.379 1.00 0.00 O ATOM 85 CG2 THR A1491 7.482 2.156 -1.672 1.00 0.00 C ATOM 0 H THR A1491 5.095 1.481 -0.249 1.00 0.00 H new ATOM 0 HA THR A1491 6.804 3.792 0.596 1.00 0.00 H new ATOM 0 HB THR A1491 7.063 4.265 -1.715 1.00 0.00 H new ATOM 0 HG1 THR A1491 5.751 3.171 -3.303 1.00 0.00 H new ATOM 0 HG21 THR A1491 7.839 2.128 -2.702 1.00 0.00 H new ATOM 0 HG22 THR A1491 8.331 2.267 -0.997 1.00 0.00 H new ATOM 0 HG23 THR A1491 6.956 1.229 -1.445 1.00 0.00 H new ATOM 90 N GLU A1492 4.852 5.465 -0.549 1.00 0.00 N ATOM 91 CA GLU A1492 3.688 6.398 -0.509 1.00 0.00 C ATOM 92 C GLU A1492 2.601 5.910 -1.470 1.00 0.00 C ATOM 93 O GLU A1492 1.428 6.164 -1.271 1.00 0.00 O ATOM 94 CB GLU A1492 4.143 7.799 -0.925 1.00 0.00 C ATOM 95 CG GLU A1492 3.102 8.827 -0.477 1.00 0.00 C ATOM 96 CD GLU A1492 3.797 10.152 -0.158 1.00 0.00 C ATOM 97 OE1 GLU A1492 4.572 10.180 0.783 1.00 0.00 O ATOM 98 OE2 GLU A1492 3.543 11.115 -0.863 1.00 0.00 O ATOM 0 H GLU A1492 5.666 5.812 -1.056 1.00 0.00 H new ATOM 0 HA GLU A1492 3.287 6.429 0.504 1.00 0.00 H new ATOM 0 HB2 GLU A1492 5.111 8.027 -0.478 1.00 0.00 H new ATOM 0 HB3 GLU A1492 4.273 7.845 -2.006 1.00 0.00 H new ATOM 0 HG2 GLU A1492 2.359 8.973 -1.261 1.00 0.00 H new ATOM 0 HG3 GLU A1492 2.570 8.462 0.402 1.00 0.00 H new ATOM 105 N GLU A1493 2.983 5.215 -2.513 1.00 0.00 N ATOM 106 CA GLU A1493 1.980 4.713 -3.494 1.00 0.00 C ATOM 107 C GLU A1493 1.408 3.372 -3.019 1.00 0.00 C ATOM 108 O GLU A1493 0.297 3.010 -3.358 1.00 0.00 O ATOM 109 CB GLU A1493 2.650 4.528 -4.856 1.00 0.00 C ATOM 110 CG GLU A1493 2.764 5.884 -5.557 1.00 0.00 C ATOM 111 CD GLU A1493 3.168 5.674 -7.017 1.00 0.00 C ATOM 112 OE1 GLU A1493 2.711 4.707 -7.605 1.00 0.00 O ATOM 113 OE2 GLU A1493 3.926 6.485 -7.524 1.00 0.00 O ATOM 0 H GLU A1493 3.951 4.974 -2.725 1.00 0.00 H new ATOM 0 HA GLU A1493 1.169 5.436 -3.579 1.00 0.00 H new ATOM 0 HB2 GLU A1493 3.639 4.088 -4.730 1.00 0.00 H new ATOM 0 HB3 GLU A1493 2.069 3.838 -5.468 1.00 0.00 H new ATOM 0 HG2 GLU A1493 1.812 6.413 -5.505 1.00 0.00 H new ATOM 0 HG3 GLU A1493 3.502 6.506 -5.051 1.00 0.00 H new ATOM 120 N GLN A1494 2.158 2.633 -2.239 1.00 0.00 N ATOM 121 CA GLN A1494 1.662 1.314 -1.742 1.00 0.00 C ATOM 122 C GLN A1494 0.614 1.542 -0.649 1.00 0.00 C ATOM 123 O GLN A1494 -0.333 0.789 -0.522 1.00 0.00 O ATOM 124 CB GLN A1494 2.827 0.511 -1.158 1.00 0.00 C ATOM 125 CG GLN A1494 3.977 0.442 -2.165 1.00 0.00 C ATOM 126 CD GLN A1494 3.650 -0.593 -3.243 1.00 0.00 C ATOM 127 OE1 GLN A1494 2.510 -0.736 -3.639 1.00 0.00 O ATOM 128 NE2 GLN A1494 4.609 -1.326 -3.739 1.00 0.00 N ATOM 0 H GLN A1494 3.094 2.888 -1.925 1.00 0.00 H new ATOM 0 HA GLN A1494 1.218 0.763 -2.571 1.00 0.00 H new ATOM 0 HB2 GLN A1494 3.171 0.975 -0.233 1.00 0.00 H new ATOM 0 HB3 GLN A1494 2.494 -0.496 -0.905 1.00 0.00 H new ATOM 0 HG2 GLN A1494 4.135 1.420 -2.620 1.00 0.00 H new ATOM 0 HG3 GLN A1494 4.903 0.174 -1.657 1.00 0.00 H new ATOM 0 HE21 GLN A1494 5.566 -1.206 -3.407 1.00 0.00 H new ATOM 0 HE22 GLN A1494 4.402 -2.018 -4.459 1.00 0.00 H new ATOM 135 N LYS A1495 0.782 2.572 0.144 1.00 0.00 N ATOM 136 CA LYS A1495 -0.198 2.851 1.237 1.00 0.00 C ATOM 137 C LYS A1495 -1.533 3.289 0.628 1.00 0.00 C ATOM 138 O LYS A1495 -2.576 2.759 0.960 1.00 0.00 O ATOM 139 CB LYS A1495 0.346 3.963 2.135 1.00 0.00 C ATOM 140 CG LYS A1495 1.568 3.450 2.897 1.00 0.00 C ATOM 141 CD LYS A1495 2.057 4.529 3.864 1.00 0.00 C ATOM 142 CE LYS A1495 1.111 4.607 5.064 1.00 0.00 C ATOM 143 NZ LYS A1495 1.183 3.335 5.836 1.00 0.00 N ATOM 0 H LYS A1495 1.557 3.232 0.080 1.00 0.00 H new ATOM 0 HA LYS A1495 -0.351 1.948 1.829 1.00 0.00 H new ATOM 0 HB2 LYS A1495 0.617 4.831 1.534 1.00 0.00 H new ATOM 0 HB3 LYS A1495 -0.423 4.288 2.836 1.00 0.00 H new ATOM 0 HG2 LYS A1495 1.313 2.543 3.446 1.00 0.00 H new ATOM 0 HG3 LYS A1495 2.362 3.187 2.198 1.00 0.00 H new ATOM 0 HD2 LYS A1495 3.069 4.300 4.199 1.00 0.00 H new ATOM 0 HD3 LYS A1495 2.100 5.493 3.358 1.00 0.00 H new ATOM 0 HE2 LYS A1495 1.384 5.448 5.702 1.00 0.00 H new ATOM 0 HE3 LYS A1495 0.090 4.782 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A1495 0.941 3.518 6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A1495 0.512 2.648 5.437 1.00 0.00 H new ATOM 0 HZ3 LYS A1495 2.147 2.949 5.780 1.00 0.00 H new ATOM 157 N LYS A1496 -1.506 4.250 -0.263 1.00 0.00 N ATOM 158 CA LYS A1496 -2.773 4.719 -0.902 1.00 0.00 C ATOM 159 C LYS A1496 -3.398 3.587 -1.725 1.00 0.00 C ATOM 160 O LYS A1496 -4.560 3.641 -2.081 1.00 0.00 O ATOM 161 CB LYS A1496 -2.485 5.905 -1.819 1.00 0.00 C ATOM 162 CG LYS A1496 -1.389 5.533 -2.820 1.00 0.00 C ATOM 163 CD LYS A1496 -1.314 6.598 -3.916 1.00 0.00 C ATOM 164 CE LYS A1496 -2.163 6.163 -5.113 1.00 0.00 C ATOM 165 NZ LYS A1496 -2.129 7.226 -6.157 1.00 0.00 N ATOM 0 H LYS A1496 -0.661 4.729 -0.575 1.00 0.00 H new ATOM 0 HA LYS A1496 -3.467 5.023 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A1496 -3.392 6.194 -2.350 1.00 0.00 H new ATOM 0 HB3 LYS A1496 -2.173 6.766 -1.228 1.00 0.00 H new ATOM 0 HG2 LYS A1496 -0.429 5.452 -2.310 1.00 0.00 H new ATOM 0 HG3 LYS A1496 -1.599 4.558 -3.260 1.00 0.00 H new ATOM 0 HD2 LYS A1496 -1.670 7.554 -3.533 1.00 0.00 H new ATOM 0 HD3 LYS A1496 -0.279 6.744 -4.225 1.00 0.00 H new ATOM 0 HE2 LYS A1496 -1.784 5.226 -5.520 1.00 0.00 H new ATOM 0 HE3 LYS A1496 -3.190 5.981 -4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A1496 -2.706 6.932 -6.971 1.00 0.00 H new ATOM 0 HZ2 LYS A1496 -2.510 8.110 -5.764 1.00 0.00 H new ATOM 0 HZ3 LYS A1496 -1.147 7.379 -6.465 1.00 0.00 H new ATOM 179 N TYR A1497 -2.648 2.556 -2.020 1.00 0.00 N ATOM 180 CA TYR A1497 -3.197 1.419 -2.793 1.00 0.00 C ATOM 181 C TYR A1497 -3.852 0.460 -1.791 1.00 0.00 C ATOM 182 O TYR A1497 -4.815 -0.202 -2.099 1.00 0.00 O ATOM 183 CB TYR A1497 -2.024 0.763 -3.549 1.00 0.00 C ATOM 184 CG TYR A1497 -2.291 -0.681 -3.935 1.00 0.00 C ATOM 185 CD1 TYR A1497 -3.568 -1.106 -4.327 1.00 0.00 C ATOM 186 CD2 TYR A1497 -1.231 -1.590 -3.910 1.00 0.00 C ATOM 187 CE1 TYR A1497 -3.779 -2.442 -4.691 1.00 0.00 C ATOM 188 CE2 TYR A1497 -1.438 -2.920 -4.276 1.00 0.00 C ATOM 189 CZ TYR A1497 -2.712 -3.349 -4.669 1.00 0.00 C ATOM 190 OH TYR A1497 -2.917 -4.665 -5.033 1.00 0.00 O ATOM 0 H TYR A1497 -1.669 2.459 -1.752 1.00 0.00 H new ATOM 0 HA TYR A1497 -3.948 1.720 -3.523 1.00 0.00 H new ATOM 0 HB2 TYR A1497 -1.813 1.340 -4.450 1.00 0.00 H new ATOM 0 HB3 TYR A1497 -1.130 0.806 -2.927 1.00 0.00 H new ATOM 0 HD1 TYR A1497 -4.388 -0.404 -4.348 1.00 0.00 H new ATOM 0 HD2 TYR A1497 -0.248 -1.262 -3.606 1.00 0.00 H new ATOM 0 HE1 TYR A1497 -4.763 -2.772 -4.988 1.00 0.00 H new ATOM 0 HE2 TYR A1497 -0.615 -3.619 -4.256 1.00 0.00 H new ATOM 0 HH TYR A1497 -2.074 -5.159 -4.963 1.00 0.00 H new ATOM 200 N TYR A1498 -3.329 0.401 -0.594 1.00 0.00 N ATOM 201 CA TYR A1498 -3.898 -0.496 0.448 1.00 0.00 C ATOM 202 C TYR A1498 -5.367 -0.148 0.717 1.00 0.00 C ATOM 203 O TYR A1498 -6.141 -1.002 1.108 1.00 0.00 O ATOM 204 CB TYR A1498 -3.095 -0.324 1.739 1.00 0.00 C ATOM 205 CG TYR A1498 -1.989 -1.362 1.840 1.00 0.00 C ATOM 206 CD1 TYR A1498 -1.289 -1.799 0.696 1.00 0.00 C ATOM 207 CD2 TYR A1498 -1.652 -1.880 3.097 1.00 0.00 C ATOM 208 CE1 TYR A1498 -0.267 -2.747 0.824 1.00 0.00 C ATOM 209 CE2 TYR A1498 -0.630 -2.828 3.218 1.00 0.00 C ATOM 210 CZ TYR A1498 0.063 -3.261 2.082 1.00 0.00 C ATOM 211 OH TYR A1498 1.071 -4.195 2.205 1.00 0.00 O ATOM 0 H TYR A1498 -2.520 0.945 -0.293 1.00 0.00 H new ATOM 0 HA TYR A1498 -3.842 -1.527 0.099 1.00 0.00 H new ATOM 0 HB2 TYR A1498 -2.663 0.676 1.771 1.00 0.00 H new ATOM 0 HB3 TYR A1498 -3.760 -0.412 2.598 1.00 0.00 H new ATOM 0 HD1 TYR A1498 -1.541 -1.403 -0.277 1.00 0.00 H new ATOM 0 HD2 TYR A1498 -2.183 -1.546 3.976 1.00 0.00 H new ATOM 0 HE1 TYR A1498 0.268 -3.083 -0.052 1.00 0.00 H new ATOM 0 HE2 TYR A1498 -0.376 -3.226 4.189 1.00 0.00 H new ATOM 0 HH TYR A1498 1.934 -3.771 2.017 1.00 0.00 H new ATOM 221 N ASN A1499 -5.762 1.093 0.529 1.00 0.00 N ATOM 222 CA ASN A1499 -7.188 1.458 0.800 1.00 0.00 C ATOM 223 C ASN A1499 -8.078 0.978 -0.350 1.00 0.00 C ATOM 224 O ASN A1499 -9.252 0.718 -0.163 1.00 0.00 O ATOM 225 CB ASN A1499 -7.332 2.975 0.974 1.00 0.00 C ATOM 226 CG ASN A1499 -6.646 3.710 -0.177 1.00 0.00 C ATOM 227 OD1 ASN A1499 -5.629 4.344 0.018 1.00 0.00 O ATOM 228 ND2 ASN A1499 -7.170 3.666 -1.373 1.00 0.00 N ATOM 0 H ASN A1499 -5.167 1.856 0.205 1.00 0.00 H new ATOM 0 HA ASN A1499 -7.501 0.971 1.723 1.00 0.00 H new ATOM 0 HB2 ASN A1499 -8.387 3.245 1.009 1.00 0.00 H new ATOM 0 HB3 ASN A1499 -6.893 3.282 1.923 1.00 0.00 H new ATOM 0 HD21 ASN A1499 -6.725 4.164 -2.144 1.00 0.00 H new ATOM 0 HD22 ASN A1499 -8.024 3.133 -1.536 1.00 0.00 H new ATOM 235 N ALA A1500 -7.532 0.857 -1.536 1.00 0.00 N ATOM 236 CA ALA A1500 -8.349 0.390 -2.693 1.00 0.00 C ATOM 237 C ALA A1500 -8.495 -1.133 -2.643 1.00 0.00 C ATOM 238 O ALA A1500 -9.529 -1.677 -2.985 1.00 0.00 O ATOM 239 CB ALA A1500 -7.661 0.786 -3.998 1.00 0.00 C ATOM 0 H ALA A1500 -6.556 1.062 -1.750 1.00 0.00 H new ATOM 0 HA ALA A1500 -9.335 0.852 -2.643 1.00 0.00 H new ATOM 0 HB1 ALA A1500 -8.259 0.444 -4.843 1.00 0.00 H new ATOM 0 HB2 ALA A1500 -7.559 1.870 -4.041 1.00 0.00 H new ATOM 0 HB3 ALA A1500 -6.674 0.326 -4.043 1.00 0.00 H new ATOM 245 N MET A1501 -7.468 -1.820 -2.213 1.00 0.00 N ATOM 246 CA MET A1501 -7.540 -3.312 -2.130 1.00 0.00 C ATOM 247 C MET A1501 -8.402 -3.704 -0.931 1.00 0.00 C ATOM 248 O MET A1501 -9.048 -4.735 -0.931 1.00 0.00 O ATOM 249 CB MET A1501 -6.136 -3.913 -1.970 1.00 0.00 C ATOM 250 CG MET A1501 -5.360 -3.141 -0.908 1.00 0.00 C ATOM 251 SD MET A1501 -4.017 -4.158 -0.263 1.00 0.00 S ATOM 252 CE MET A1501 -2.737 -3.460 -1.327 1.00 0.00 C ATOM 0 H MET A1501 -6.581 -1.413 -1.915 1.00 0.00 H new ATOM 0 HA MET A1501 -7.980 -3.698 -3.050 1.00 0.00 H new ATOM 0 HB2 MET A1501 -6.210 -4.963 -1.687 1.00 0.00 H new ATOM 0 HB3 MET A1501 -5.604 -3.876 -2.921 1.00 0.00 H new ATOM 0 HG2 MET A1501 -4.958 -2.222 -1.335 1.00 0.00 H new ATOM 0 HG3 MET A1501 -6.028 -2.850 -0.097 1.00 0.00 H new ATOM 0 HE1 MET A1501 -1.755 -3.690 -0.913 1.00 0.00 H new ATOM 0 HE2 MET A1501 -2.820 -3.889 -2.325 1.00 0.00 H new ATOM 0 HE3 MET A1501 -2.862 -2.379 -1.386 1.00 0.00 H new ATOM 262 N LYS A1502 -8.422 -2.881 0.089 1.00 0.00 N ATOM 263 CA LYS A1502 -9.247 -3.187 1.293 1.00 0.00 C ATOM 264 C LYS A1502 -10.654 -2.588 1.135 1.00 0.00 C ATOM 265 O LYS A1502 -11.390 -2.480 2.098 1.00 0.00 O ATOM 266 CB LYS A1502 -8.574 -2.586 2.534 1.00 0.00 C ATOM 267 CG LYS A1502 -7.766 -3.667 3.266 1.00 0.00 C ATOM 268 CD LYS A1502 -6.338 -3.171 3.517 1.00 0.00 C ATOM 269 CE LYS A1502 -6.321 -2.261 4.746 1.00 0.00 C ATOM 270 NZ LYS A1502 -4.979 -1.625 4.875 1.00 0.00 N ATOM 0 H LYS A1502 -7.899 -2.007 0.137 1.00 0.00 H new ATOM 0 HA LYS A1502 -9.331 -4.268 1.404 1.00 0.00 H new ATOM 0 HB2 LYS A1502 -7.919 -1.766 2.242 1.00 0.00 H new ATOM 0 HB3 LYS A1502 -9.328 -2.169 3.201 1.00 0.00 H new ATOM 0 HG2 LYS A1502 -8.246 -3.913 4.213 1.00 0.00 H new ATOM 0 HG3 LYS A1502 -7.744 -4.581 2.672 1.00 0.00 H new ATOM 0 HD2 LYS A1502 -5.669 -4.018 3.670 1.00 0.00 H new ATOM 0 HD3 LYS A1502 -5.972 -2.629 2.645 1.00 0.00 H new ATOM 0 HE2 LYS A1502 -7.091 -1.495 4.655 1.00 0.00 H new ATOM 0 HE3 LYS A1502 -6.549 -2.838 5.642 1.00 0.00 H new ATOM 0 HZ1 LYS A1502 -4.768 -1.460 5.880 1.00 0.00 H new ATOM 0 HZ2 LYS A1502 -4.257 -2.253 4.468 1.00 0.00 H new ATOM 0 HZ3 LYS A1502 -4.975 -0.717 4.367 1.00 0.00 H new