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 176:sc= -6.41! (180deg=-6.73!) USER MOD Single : A1491 THR OG1 : rot 180:sc= -0.963 USER MOD Single : A1494 GLN : amide:sc= -0.835 K(o=-0.84,f=-3.6!) 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= -2.88 K(o=-2.9,f=-11!) USER MOD Single : A1501 MET CE :methyl 163:sc= -9.12! (180deg=-10.4!) USER MOD Single : A1502 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N MET A1490 6.869 -0.464 2.357 1.00 0.00 N ATOM 63 CA MET A1490 5.698 0.257 1.780 1.00 0.00 C ATOM 64 C MET A1490 6.174 1.551 1.122 1.00 0.00 C ATOM 65 O MET A1490 6.896 2.332 1.713 1.00 0.00 O ATOM 66 CB MET A1490 4.696 0.591 2.886 1.00 0.00 C ATOM 67 CG MET A1490 4.064 -0.696 3.416 1.00 0.00 C ATOM 68 SD MET A1490 2.957 -1.391 2.162 1.00 0.00 S ATOM 69 CE MET A1490 1.615 -0.187 2.337 1.00 0.00 C ATOM 0 HA MET A1490 5.216 -0.379 1.038 1.00 0.00 H new ATOM 0 HB2 MET A1490 5.197 1.121 3.696 1.00 0.00 H new ATOM 0 HB3 MET A1490 3.922 1.255 2.501 1.00 0.00 H new ATOM 0 HG2 MET A1490 4.841 -1.417 3.669 1.00 0.00 H new ATOM 0 HG3 MET A1490 3.509 -0.490 4.331 1.00 0.00 H new ATOM 0 HE1 MET A1490 0.844 -0.390 1.593 1.00 0.00 H new ATOM 0 HE2 MET A1490 1.185 -0.264 3.336 1.00 0.00 H new ATOM 0 HE3 MET A1490 2.007 0.819 2.187 1.00 0.00 H new ATOM 79 N THR A1491 5.775 1.777 -0.099 1.00 0.00 N ATOM 80 CA THR A1491 6.195 3.016 -0.821 1.00 0.00 C ATOM 81 C THR A1491 5.163 4.117 -0.569 1.00 0.00 C ATOM 82 O THR A1491 4.329 4.008 0.311 1.00 0.00 O ATOM 83 CB THR A1491 6.284 2.733 -2.329 1.00 0.00 C ATOM 84 OG1 THR A1491 4.975 2.663 -2.877 1.00 0.00 O ATOM 85 CG2 THR A1491 7.011 1.408 -2.574 1.00 0.00 C ATOM 0 H THR A1491 5.171 1.153 -0.634 1.00 0.00 H new ATOM 0 HA THR A1491 7.172 3.336 -0.458 1.00 0.00 H new ATOM 0 HB THR A1491 6.840 3.538 -2.809 1.00 0.00 H new ATOM 0 HG1 THR A1491 5.032 2.484 -3.839 1.00 0.00 H new ATOM 0 HG21 THR A1491 7.068 1.217 -3.646 1.00 0.00 H new ATOM 0 HG22 THR A1491 8.018 1.464 -2.161 1.00 0.00 H new ATOM 0 HG23 THR A1491 6.465 0.598 -2.090 1.00 0.00 H new ATOM 90 N GLU A1492 5.211 5.174 -1.338 1.00 0.00 N ATOM 91 CA GLU A1492 4.233 6.286 -1.155 1.00 0.00 C ATOM 92 C GLU A1492 2.879 5.872 -1.736 1.00 0.00 C ATOM 93 O GLU A1492 1.840 6.327 -1.293 1.00 0.00 O ATOM 94 CB GLU A1492 4.738 7.535 -1.878 1.00 0.00 C ATOM 95 CG GLU A1492 4.043 8.773 -1.308 1.00 0.00 C ATOM 96 CD GLU A1492 3.890 9.825 -2.407 1.00 0.00 C ATOM 97 OE1 GLU A1492 4.828 10.576 -2.618 1.00 0.00 O ATOM 98 OE2 GLU A1492 2.835 9.863 -3.021 1.00 0.00 O ATOM 0 H GLU A1492 5.888 5.315 -2.087 1.00 0.00 H new ATOM 0 HA GLU A1492 4.123 6.503 -0.092 1.00 0.00 H new ATOM 0 HB2 GLU A1492 5.818 7.625 -1.760 1.00 0.00 H new ATOM 0 HB3 GLU A1492 4.540 7.454 -2.947 1.00 0.00 H new ATOM 0 HG2 GLU A1492 3.065 8.503 -0.910 1.00 0.00 H new ATOM 0 HG3 GLU A1492 4.623 9.179 -0.479 1.00 0.00 H new ATOM 105 N GLU A1493 2.884 5.017 -2.728 1.00 0.00 N ATOM 106 CA GLU A1493 1.604 4.572 -3.348 1.00 0.00 C ATOM 107 C GLU A1493 1.009 3.415 -2.543 1.00 0.00 C ATOM 108 O GLU A1493 -0.192 3.287 -2.427 1.00 0.00 O ATOM 109 CB GLU A1493 1.869 4.109 -4.783 1.00 0.00 C ATOM 110 CG GLU A1493 2.145 5.323 -5.670 1.00 0.00 C ATOM 111 CD GLU A1493 1.933 4.941 -7.137 1.00 0.00 C ATOM 112 OE1 GLU A1493 2.504 3.950 -7.559 1.00 0.00 O ATOM 113 OE2 GLU A1493 1.202 5.648 -7.812 1.00 0.00 O ATOM 0 H GLU A1493 3.725 4.608 -3.135 1.00 0.00 H new ATOM 0 HA GLU A1493 0.900 5.404 -3.353 1.00 0.00 H new ATOM 0 HB2 GLU A1493 2.720 3.429 -4.805 1.00 0.00 H new ATOM 0 HB3 GLU A1493 1.009 3.557 -5.162 1.00 0.00 H new ATOM 0 HG2 GLU A1493 1.482 6.144 -5.397 1.00 0.00 H new ATOM 0 HG3 GLU A1493 3.166 5.673 -5.518 1.00 0.00 H new ATOM 120 N GLN A1494 1.846 2.571 -1.991 1.00 0.00 N ATOM 121 CA GLN A1494 1.340 1.410 -1.194 1.00 0.00 C ATOM 122 C GLN A1494 0.518 1.915 -0.001 1.00 0.00 C ATOM 123 O GLN A1494 -0.438 1.286 0.413 1.00 0.00 O ATOM 124 CB GLN A1494 2.526 0.595 -0.677 1.00 0.00 C ATOM 125 CG GLN A1494 3.362 0.091 -1.857 1.00 0.00 C ATOM 126 CD GLN A1494 2.569 -0.947 -2.659 1.00 0.00 C ATOM 127 OE1 GLN A1494 1.452 -1.284 -2.315 1.00 0.00 O ATOM 128 NE2 GLN A1494 3.108 -1.475 -3.724 1.00 0.00 N ATOM 0 H GLN A1494 2.862 2.636 -2.058 1.00 0.00 H new ATOM 0 HA GLN A1494 0.710 0.787 -1.829 1.00 0.00 H new ATOM 0 HB2 GLN A1494 3.141 1.208 -0.019 1.00 0.00 H new ATOM 0 HB3 GLN A1494 2.169 -0.248 -0.085 1.00 0.00 H new ATOM 0 HG2 GLN A1494 3.637 0.926 -2.501 1.00 0.00 H new ATOM 0 HG3 GLN A1494 4.290 -0.350 -1.493 1.00 0.00 H new ATOM 0 HE21 GLN A1494 4.045 -1.194 -4.014 1.00 0.00 H new ATOM 0 HE22 GLN A1494 2.593 -2.169 -4.266 1.00 0.00 H new ATOM 135 N LYS A1495 0.890 3.040 0.559 1.00 0.00 N ATOM 136 CA LYS A1495 0.141 3.588 1.732 1.00 0.00 C ATOM 137 C LYS A1495 -1.307 3.883 1.332 1.00 0.00 C ATOM 138 O LYS A1495 -2.235 3.298 1.858 1.00 0.00 O ATOM 139 CB LYS A1495 0.813 4.878 2.207 1.00 0.00 C ATOM 140 CG LYS A1495 1.983 4.534 3.132 1.00 0.00 C ATOM 141 CD LYS A1495 2.107 5.604 4.220 1.00 0.00 C ATOM 142 CE LYS A1495 3.057 6.707 3.747 1.00 0.00 C ATOM 143 NZ LYS A1495 4.438 6.411 4.222 1.00 0.00 N ATOM 0 H LYS A1495 1.683 3.604 0.253 1.00 0.00 H new ATOM 0 HA LYS A1495 0.147 2.854 2.538 1.00 0.00 H new ATOM 0 HB2 LYS A1495 1.169 5.452 1.351 1.00 0.00 H new ATOM 0 HB3 LYS A1495 0.092 5.504 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A1495 1.826 3.556 3.586 1.00 0.00 H new ATOM 0 HG3 LYS A1495 2.908 4.475 2.559 1.00 0.00 H new ATOM 0 HD2 LYS A1495 1.127 6.025 4.444 1.00 0.00 H new ATOM 0 HD3 LYS A1495 2.481 5.158 5.142 1.00 0.00 H new ATOM 0 HE2 LYS A1495 3.042 6.773 2.659 1.00 0.00 H new ATOM 0 HE3 LYS A1495 2.729 7.673 4.130 1.00 0.00 H new ATOM 0 HZ1 LYS A1495 5.084 7.160 3.901 1.00 0.00 H new ATOM 0 HZ2 LYS A1495 4.446 6.369 5.261 1.00 0.00 H new ATOM 0 HZ3 LYS A1495 4.749 5.497 3.836 1.00 0.00 H new ATOM 157 N LYS A1496 -1.507 4.785 0.400 1.00 0.00 N ATOM 158 CA LYS A1496 -2.894 5.120 -0.042 1.00 0.00 C ATOM 159 C LYS A1496 -3.464 3.997 -0.923 1.00 0.00 C ATOM 160 O LYS A1496 -4.611 4.047 -1.319 1.00 0.00 O ATOM 161 CB LYS A1496 -2.875 6.422 -0.842 1.00 0.00 C ATOM 162 CG LYS A1496 -2.869 7.613 0.119 1.00 0.00 C ATOM 163 CD LYS A1496 -3.170 8.898 -0.655 1.00 0.00 C ATOM 164 CE LYS A1496 -4.611 8.859 -1.170 1.00 0.00 C ATOM 165 NZ LYS A1496 -5.011 10.219 -1.631 1.00 0.00 N ATOM 0 H LYS A1496 -0.767 5.303 -0.073 1.00 0.00 H new ATOM 0 HA LYS A1496 -3.523 5.234 0.841 1.00 0.00 H new ATOM 0 HB2 LYS A1496 -1.994 6.454 -1.483 1.00 0.00 H new ATOM 0 HB3 LYS A1496 -3.746 6.473 -1.495 1.00 0.00 H new ATOM 0 HG2 LYS A1496 -3.613 7.465 0.902 1.00 0.00 H new ATOM 0 HG3 LYS A1496 -1.900 7.691 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A1496 -3.026 9.765 -0.011 1.00 0.00 H new ATOM 0 HD3 LYS A1496 -2.477 9.003 -1.490 1.00 0.00 H new ATOM 0 HE2 LYS A1496 -4.696 8.146 -1.990 1.00 0.00 H new ATOM 0 HE3 LYS A1496 -5.282 8.519 -0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A1496 -5.990 10.193 -1.981 1.00 0.00 H new ATOM 0 HZ2 LYS A1496 -4.945 10.888 -0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A1496 -4.378 10.526 -2.397 1.00 0.00 H new ATOM 179 N TYR A1497 -2.686 2.984 -1.223 1.00 0.00 N ATOM 180 CA TYR A1497 -3.191 1.862 -2.057 1.00 0.00 C ATOM 181 C TYR A1497 -3.867 0.821 -1.142 1.00 0.00 C ATOM 182 O TYR A1497 -4.534 -0.080 -1.614 1.00 0.00 O ATOM 183 CB TYR A1497 -1.995 1.267 -2.817 1.00 0.00 C ATOM 184 CG TYR A1497 -2.353 -0.049 -3.455 1.00 0.00 C ATOM 185 CD1 TYR A1497 -2.941 -0.090 -4.725 1.00 0.00 C ATOM 186 CD2 TYR A1497 -2.086 -1.228 -2.769 1.00 0.00 C ATOM 187 CE1 TYR A1497 -3.259 -1.323 -5.303 1.00 0.00 C ATOM 188 CE2 TYR A1497 -2.401 -2.455 -3.340 1.00 0.00 C ATOM 189 CZ TYR A1497 -2.987 -2.510 -4.609 1.00 0.00 C ATOM 190 OH TYR A1497 -3.300 -3.729 -5.176 1.00 0.00 O ATOM 0 H TYR A1497 -1.716 2.891 -0.921 1.00 0.00 H new ATOM 0 HA TYR A1497 -3.935 2.198 -2.779 1.00 0.00 H new ATOM 0 HB2 TYR A1497 -1.664 1.967 -3.584 1.00 0.00 H new ATOM 0 HB3 TYR A1497 -1.159 1.126 -2.132 1.00 0.00 H new ATOM 0 HD1 TYR A1497 -3.148 0.827 -5.256 1.00 0.00 H new ATOM 0 HD2 TYR A1497 -1.632 -1.190 -1.790 1.00 0.00 H new ATOM 0 HE1 TYR A1497 -3.713 -1.361 -6.282 1.00 0.00 H new ATOM 0 HE2 TYR A1497 -2.193 -3.368 -2.803 1.00 0.00 H new ATOM 0 HH TYR A1497 -3.045 -4.450 -4.563 1.00 0.00 H new ATOM 200 N TYR A1498 -3.715 0.951 0.156 1.00 0.00 N ATOM 201 CA TYR A1498 -4.361 -0.006 1.092 1.00 0.00 C ATOM 202 C TYR A1498 -5.886 0.127 0.972 1.00 0.00 C ATOM 203 O TYR A1498 -6.620 -0.803 1.242 1.00 0.00 O ATOM 204 CB TYR A1498 -3.936 0.340 2.524 1.00 0.00 C ATOM 205 CG TYR A1498 -2.806 -0.560 3.002 1.00 0.00 C ATOM 206 CD1 TYR A1498 -1.856 -1.086 2.105 1.00 0.00 C ATOM 207 CD2 TYR A1498 -2.705 -0.850 4.369 1.00 0.00 C ATOM 208 CE1 TYR A1498 -0.821 -1.898 2.584 1.00 0.00 C ATOM 209 CE2 TYR A1498 -1.670 -1.664 4.841 1.00 0.00 C ATOM 210 CZ TYR A1498 -0.728 -2.188 3.950 1.00 0.00 C ATOM 211 OH TYR A1498 0.294 -2.988 4.418 1.00 0.00 O ATOM 0 H TYR A1498 -3.167 1.686 0.603 1.00 0.00 H new ATOM 0 HA TYR A1498 -4.061 -1.026 0.851 1.00 0.00 H new ATOM 0 HB2 TYR A1498 -3.617 1.381 2.569 1.00 0.00 H new ATOM 0 HB3 TYR A1498 -4.791 0.239 3.193 1.00 0.00 H new ATOM 0 HD1 TYR A1498 -1.926 -0.864 1.050 1.00 0.00 H new ATOM 0 HD2 TYR A1498 -3.428 -0.444 5.060 1.00 0.00 H new ATOM 0 HE1 TYR A1498 -0.092 -2.302 1.897 1.00 0.00 H new ATOM 0 HE2 TYR A1498 -1.598 -1.888 5.895 1.00 0.00 H new ATOM 0 HH TYR A1498 0.212 -3.088 5.389 1.00 0.00 H new ATOM 221 N ASN A1499 -6.363 1.289 0.584 1.00 0.00 N ATOM 222 CA ASN A1499 -7.837 1.497 0.463 1.00 0.00 C ATOM 223 C ASN A1499 -8.373 0.806 -0.802 1.00 0.00 C ATOM 224 O ASN A1499 -9.549 0.507 -0.898 1.00 0.00 O ATOM 225 CB ASN A1499 -8.140 3.006 0.423 1.00 0.00 C ATOM 226 CG ASN A1499 -7.565 3.647 -0.847 1.00 0.00 C ATOM 227 OD1 ASN A1499 -6.838 3.019 -1.587 1.00 0.00 O ATOM 228 ND2 ASN A1499 -7.865 4.885 -1.128 1.00 0.00 N ATOM 0 H ASN A1499 -5.792 2.100 0.347 1.00 0.00 H new ATOM 0 HA ASN A1499 -8.334 1.056 1.327 1.00 0.00 H new ATOM 0 HB2 ASN A1499 -9.218 3.166 0.460 1.00 0.00 H new ATOM 0 HB3 ASN A1499 -7.716 3.489 1.303 1.00 0.00 H new ATOM 0 HD21 ASN A1499 -7.488 5.323 -1.969 1.00 0.00 H new ATOM 0 HD22 ASN A1499 -8.476 5.415 -0.507 1.00 0.00 H new ATOM 235 N ALA A1500 -7.523 0.553 -1.768 1.00 0.00 N ATOM 236 CA ALA A1500 -7.981 -0.113 -3.019 1.00 0.00 C ATOM 237 C ALA A1500 -7.962 -1.627 -2.819 1.00 0.00 C ATOM 238 O ALA A1500 -8.811 -2.340 -3.322 1.00 0.00 O ATOM 239 CB ALA A1500 -7.046 0.262 -4.170 1.00 0.00 C ATOM 0 H ALA A1500 -6.529 0.781 -1.740 1.00 0.00 H new ATOM 0 HA ALA A1500 -8.994 0.212 -3.257 1.00 0.00 H new ATOM 0 HB1 ALA A1500 -7.382 -0.226 -5.085 1.00 0.00 H new ATOM 0 HB2 ALA A1500 -7.057 1.343 -4.310 1.00 0.00 H new ATOM 0 HB3 ALA A1500 -6.032 -0.064 -3.936 1.00 0.00 H new ATOM 245 N MET A1501 -7.001 -2.120 -2.081 1.00 0.00 N ATOM 246 CA MET A1501 -6.921 -3.593 -1.835 1.00 0.00 C ATOM 247 C MET A1501 -8.005 -3.998 -0.835 1.00 0.00 C ATOM 248 O MET A1501 -8.512 -5.103 -0.870 1.00 0.00 O ATOM 249 CB MET A1501 -5.538 -3.978 -1.284 1.00 0.00 C ATOM 250 CG MET A1501 -5.112 -3.000 -0.188 1.00 0.00 C ATOM 251 SD MET A1501 -3.794 -3.731 0.804 1.00 0.00 S ATOM 252 CE MET A1501 -2.437 -2.987 -0.121 1.00 0.00 C ATOM 0 H MET A1501 -6.268 -1.567 -1.638 1.00 0.00 H new ATOM 0 HA MET A1501 -7.074 -4.116 -2.779 1.00 0.00 H new ATOM 0 HB2 MET A1501 -5.567 -4.992 -0.885 1.00 0.00 H new ATOM 0 HB3 MET A1501 -4.804 -3.974 -2.090 1.00 0.00 H new ATOM 0 HG2 MET A1501 -4.769 -2.066 -0.634 1.00 0.00 H new ATOM 0 HG3 MET A1501 -5.964 -2.756 0.446 1.00 0.00 H new ATOM 0 HE1 MET A1501 -1.522 -3.040 0.469 1.00 0.00 H new ATOM 0 HE2 MET A1501 -2.296 -3.527 -1.058 1.00 0.00 H new ATOM 0 HE3 MET A1501 -2.671 -1.944 -0.335 1.00 0.00 H new ATOM 262 N LYS A1502 -8.370 -3.106 0.052 1.00 0.00 N ATOM 263 CA LYS A1502 -9.430 -3.426 1.053 1.00 0.00 C ATOM 264 C LYS A1502 -10.804 -3.136 0.445 1.00 0.00 C ATOM 265 O LYS A1502 -11.787 -3.770 0.779 1.00 0.00 O ATOM 266 CB LYS A1502 -9.232 -2.563 2.302 1.00 0.00 C ATOM 267 CG LYS A1502 -10.194 -3.025 3.399 1.00 0.00 C ATOM 268 CD LYS A1502 -9.640 -4.285 4.067 1.00 0.00 C ATOM 269 CE LYS A1502 -10.173 -4.382 5.498 1.00 0.00 C ATOM 270 NZ LYS A1502 -9.305 -3.580 6.406 1.00 0.00 N ATOM 0 H LYS A1502 -7.977 -2.167 0.125 1.00 0.00 H new ATOM 0 HA LYS A1502 -9.366 -4.479 1.327 1.00 0.00 H new ATOM 0 HB2 LYS A1502 -8.202 -2.640 2.651 1.00 0.00 H new ATOM 0 HB3 LYS A1502 -9.411 -1.514 2.065 1.00 0.00 H new ATOM 0 HG2 LYS A1502 -10.324 -2.236 4.139 1.00 0.00 H new ATOM 0 HG3 LYS A1502 -11.177 -3.228 2.974 1.00 0.00 H new ATOM 0 HD2 LYS A1502 -9.931 -5.168 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A1502 -8.550 -4.256 4.075 1.00 0.00 H new ATOM 0 HE2 LYS A1502 -11.199 -4.016 5.541 1.00 0.00 H new ATOM 0 HE3 LYS A1502 -10.192 -5.423 5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A1502 -9.666 -3.645 7.379 1.00 0.00 H new ATOM 0 HZ2 LYS A1502 -8.333 -3.949 6.372 1.00 0.00 H new ATOM 0 HZ3 LYS A1502 -9.309 -2.586 6.101 1.00 0.00 H new