USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 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= -6.71! (180deg=-6.71!) USER MOD Single : A1491 THR OG1 : rot 180:sc= -0.184 USER MOD Single : A1494 GLN : amide:sc= -0.274 K(o=-0.27,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= -4.08 X(o=-4.1,f=-4.2!) USER MOD Single : A1501 MET CE :methyl 148:sc= -9.2! (180deg=-11.4!) USER MOD Single : A1502 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N MET A1490 7.090 -0.081 2.584 1.00 0.00 N ATOM 63 CA MET A1490 5.917 0.410 1.809 1.00 0.00 C ATOM 64 C MET A1490 6.197 1.834 1.330 1.00 0.00 C ATOM 65 O MET A1490 6.796 2.630 2.029 1.00 0.00 O ATOM 66 CB MET A1490 4.669 0.404 2.693 1.00 0.00 C ATOM 67 CG MET A1490 4.124 -1.023 2.800 1.00 0.00 C ATOM 68 SD MET A1490 2.480 -0.987 3.559 1.00 0.00 S ATOM 69 CE MET A1490 1.544 -0.590 2.062 1.00 0.00 C ATOM 0 HA MET A1490 5.748 -0.243 0.952 1.00 0.00 H new ATOM 0 HB2 MET A1490 4.911 0.787 3.684 1.00 0.00 H new ATOM 0 HB3 MET A1490 3.910 1.064 2.273 1.00 0.00 H new ATOM 0 HG2 MET A1490 4.070 -1.478 1.811 1.00 0.00 H new ATOM 0 HG3 MET A1490 4.798 -1.637 3.397 1.00 0.00 H new ATOM 0 HE1 MET A1490 0.484 -0.518 2.304 1.00 0.00 H new ATOM 0 HE2 MET A1490 1.889 0.362 1.659 1.00 0.00 H new ATOM 0 HE3 MET A1490 1.695 -1.374 1.320 1.00 0.00 H new ATOM 79 N THR A1491 5.774 2.148 0.139 1.00 0.00 N ATOM 80 CA THR A1491 6.012 3.511 -0.420 1.00 0.00 C ATOM 81 C THR A1491 4.743 4.351 -0.266 1.00 0.00 C ATOM 82 O THR A1491 3.832 3.987 0.453 1.00 0.00 O ATOM 83 CB THR A1491 6.382 3.399 -1.909 1.00 0.00 C ATOM 84 OG1 THR A1491 5.207 3.153 -2.672 1.00 0.00 O ATOM 85 CG2 THR A1491 7.375 2.249 -2.122 1.00 0.00 C ATOM 0 H THR A1491 5.268 1.514 -0.479 1.00 0.00 H new ATOM 0 HA THR A1491 6.830 3.989 0.119 1.00 0.00 H new ATOM 0 HB THR A1491 6.843 4.333 -2.231 1.00 0.00 H new ATOM 0 HG1 THR A1491 5.442 3.083 -3.621 1.00 0.00 H new ATOM 0 HG21 THR A1491 7.630 2.179 -3.180 1.00 0.00 H new ATOM 0 HG22 THR A1491 8.279 2.437 -1.543 1.00 0.00 H new ATOM 0 HG23 THR A1491 6.923 1.313 -1.795 1.00 0.00 H new ATOM 90 N GLU A1492 4.676 5.470 -0.941 1.00 0.00 N ATOM 91 CA GLU A1492 3.465 6.338 -0.843 1.00 0.00 C ATOM 92 C GLU A1492 2.325 5.707 -1.645 1.00 0.00 C ATOM 93 O GLU A1492 1.164 5.873 -1.323 1.00 0.00 O ATOM 94 CB GLU A1492 3.784 7.722 -1.411 1.00 0.00 C ATOM 95 CG GLU A1492 4.685 8.481 -0.434 1.00 0.00 C ATOM 96 CD GLU A1492 4.450 9.986 -0.587 1.00 0.00 C ATOM 97 OE1 GLU A1492 3.465 10.468 -0.054 1.00 0.00 O ATOM 98 OE2 GLU A1492 5.260 10.628 -1.235 1.00 0.00 O ATOM 0 H GLU A1492 5.410 5.820 -1.557 1.00 0.00 H new ATOM 0 HA GLU A1492 3.167 6.435 0.201 1.00 0.00 H new ATOM 0 HB2 GLU A1492 4.279 7.625 -2.377 1.00 0.00 H new ATOM 0 HB3 GLU A1492 2.862 8.279 -1.579 1.00 0.00 H new ATOM 0 HG2 GLU A1492 4.472 8.171 0.589 1.00 0.00 H new ATOM 0 HG3 GLU A1492 5.731 8.244 -0.628 1.00 0.00 H new ATOM 105 N GLU A1493 2.652 4.985 -2.687 1.00 0.00 N ATOM 106 CA GLU A1493 1.599 4.340 -3.519 1.00 0.00 C ATOM 107 C GLU A1493 1.150 3.037 -2.856 1.00 0.00 C ATOM 108 O GLU A1493 0.000 2.650 -2.944 1.00 0.00 O ATOM 109 CB GLU A1493 2.164 4.036 -4.908 1.00 0.00 C ATOM 110 CG GLU A1493 2.493 5.347 -5.623 1.00 0.00 C ATOM 111 CD GLU A1493 3.390 5.061 -6.829 1.00 0.00 C ATOM 112 OE1 GLU A1493 4.427 4.448 -6.640 1.00 0.00 O ATOM 113 OE2 GLU A1493 3.023 5.460 -7.922 1.00 0.00 O ATOM 0 H GLU A1493 3.609 4.816 -2.996 1.00 0.00 H new ATOM 0 HA GLU A1493 0.746 5.013 -3.611 1.00 0.00 H new ATOM 0 HB2 GLU A1493 3.060 3.422 -4.821 1.00 0.00 H new ATOM 0 HB3 GLU A1493 1.441 3.464 -5.489 1.00 0.00 H new ATOM 0 HG2 GLU A1493 1.575 5.837 -5.948 1.00 0.00 H new ATOM 0 HG3 GLU A1493 2.994 6.031 -4.938 1.00 0.00 H new ATOM 120 N GLN A1494 2.052 2.360 -2.192 1.00 0.00 N ATOM 121 CA GLN A1494 1.688 1.079 -1.516 1.00 0.00 C ATOM 122 C GLN A1494 0.767 1.379 -0.332 1.00 0.00 C ATOM 123 O GLN A1494 -0.210 0.690 -0.105 1.00 0.00 O ATOM 124 CB GLN A1494 2.957 0.385 -1.009 1.00 0.00 C ATOM 125 CG GLN A1494 3.959 0.224 -2.157 1.00 0.00 C ATOM 126 CD GLN A1494 3.611 -1.021 -2.973 1.00 0.00 C ATOM 127 OE1 GLN A1494 2.467 -1.429 -3.027 1.00 0.00 O ATOM 128 NE2 GLN A1494 4.559 -1.647 -3.616 1.00 0.00 N ATOM 0 H GLN A1494 3.027 2.640 -2.089 1.00 0.00 H new ATOM 0 HA GLN A1494 1.178 0.426 -2.224 1.00 0.00 H new ATOM 0 HB2 GLN A1494 3.404 0.969 -0.204 1.00 0.00 H new ATOM 0 HB3 GLN A1494 2.707 -0.591 -0.594 1.00 0.00 H new ATOM 0 HG2 GLN A1494 3.940 1.107 -2.796 1.00 0.00 H new ATOM 0 HG3 GLN A1494 4.971 0.140 -1.760 1.00 0.00 H new ATOM 0 HE21 GLN A1494 5.519 -1.304 -3.570 1.00 0.00 H new ATOM 0 HE22 GLN A1494 4.340 -2.479 -4.164 1.00 0.00 H new ATOM 135 N LYS A1495 1.075 2.405 0.422 1.00 0.00 N ATOM 136 CA LYS A1495 0.224 2.762 1.596 1.00 0.00 C ATOM 137 C LYS A1495 -1.158 3.197 1.106 1.00 0.00 C ATOM 138 O LYS A1495 -2.172 2.743 1.604 1.00 0.00 O ATOM 139 CB LYS A1495 0.877 3.908 2.369 1.00 0.00 C ATOM 140 CG LYS A1495 1.840 3.339 3.413 1.00 0.00 C ATOM 141 CD LYS A1495 2.187 4.423 4.435 1.00 0.00 C ATOM 142 CE LYS A1495 3.471 5.136 4.010 1.00 0.00 C ATOM 143 NZ LYS A1495 4.641 4.490 4.669 1.00 0.00 N ATOM 0 H LYS A1495 1.882 3.012 0.274 1.00 0.00 H new ATOM 0 HA LYS A1495 0.122 1.896 2.250 1.00 0.00 H new ATOM 0 HB2 LYS A1495 1.414 4.563 1.683 1.00 0.00 H new ATOM 0 HB3 LYS A1495 0.113 4.514 2.856 1.00 0.00 H new ATOM 0 HG2 LYS A1495 1.386 2.484 3.914 1.00 0.00 H new ATOM 0 HG3 LYS A1495 2.747 2.979 2.928 1.00 0.00 H new ATOM 0 HD2 LYS A1495 1.369 5.140 4.512 1.00 0.00 H new ATOM 0 HD3 LYS A1495 2.315 3.979 5.422 1.00 0.00 H new ATOM 0 HE2 LYS A1495 3.581 5.093 2.926 1.00 0.00 H new ATOM 0 HE3 LYS A1495 3.422 6.190 4.284 1.00 0.00 H new ATOM 0 HZ1 LYS A1495 5.514 4.975 4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A1495 4.536 4.553 5.702 1.00 0.00 H new ATOM 0 HZ3 LYS A1495 4.691 3.490 4.386 1.00 0.00 H new ATOM 157 N LYS A1496 -1.205 4.070 0.130 1.00 0.00 N ATOM 158 CA LYS A1496 -2.518 4.534 -0.404 1.00 0.00 C ATOM 159 C LYS A1496 -3.149 3.456 -1.298 1.00 0.00 C ATOM 160 O LYS A1496 -4.257 3.613 -1.772 1.00 0.00 O ATOM 161 CB LYS A1496 -2.319 5.806 -1.223 1.00 0.00 C ATOM 162 CG LYS A1496 -2.249 7.013 -0.286 1.00 0.00 C ATOM 163 CD LYS A1496 -0.797 7.253 0.130 1.00 0.00 C ATOM 164 CE LYS A1496 -0.758 8.224 1.312 1.00 0.00 C ATOM 165 NZ LYS A1496 0.631 8.304 1.846 1.00 0.00 N ATOM 0 H LYS A1496 -0.387 4.481 -0.320 1.00 0.00 H new ATOM 0 HA LYS A1496 -3.182 4.732 0.438 1.00 0.00 H new ATOM 0 HB2 LYS A1496 -1.403 5.734 -1.809 1.00 0.00 H new ATOM 0 HB3 LYS A1496 -3.140 5.928 -1.929 1.00 0.00 H new ATOM 0 HG2 LYS A1496 -2.646 7.897 -0.784 1.00 0.00 H new ATOM 0 HG3 LYS A1496 -2.867 6.839 0.595 1.00 0.00 H new ATOM 0 HD2 LYS A1496 -0.326 6.309 0.405 1.00 0.00 H new ATOM 0 HD3 LYS A1496 -0.230 7.660 -0.707 1.00 0.00 H new ATOM 0 HE2 LYS A1496 -1.095 9.211 0.996 1.00 0.00 H new ATOM 0 HE3 LYS A1496 -1.440 7.890 2.093 1.00 0.00 H new ATOM 0 HZ1 LYS A1496 0.657 8.964 2.649 1.00 0.00 H new ATOM 0 HZ2 LYS A1496 0.936 7.361 2.163 1.00 0.00 H new ATOM 0 HZ3 LYS A1496 1.271 8.642 1.099 1.00 0.00 H new ATOM 179 N TYR A1497 -2.464 2.359 -1.526 1.00 0.00 N ATOM 180 CA TYR A1497 -3.033 1.279 -2.368 1.00 0.00 C ATOM 181 C TYR A1497 -3.804 0.333 -1.443 1.00 0.00 C ATOM 182 O TYR A1497 -4.784 -0.255 -1.833 1.00 0.00 O ATOM 183 CB TYR A1497 -1.864 0.566 -3.085 1.00 0.00 C ATOM 184 CG TYR A1497 -2.208 -0.852 -3.514 1.00 0.00 C ATOM 185 CD1 TYR A1497 -3.480 -1.166 -4.016 1.00 0.00 C ATOM 186 CD2 TYR A1497 -1.235 -1.850 -3.412 1.00 0.00 C ATOM 187 CE1 TYR A1497 -3.771 -2.476 -4.415 1.00 0.00 C ATOM 188 CE2 TYR A1497 -1.527 -3.157 -3.806 1.00 0.00 C ATOM 189 CZ TYR A1497 -2.794 -3.472 -4.309 1.00 0.00 C ATOM 190 OH TYR A1497 -3.080 -4.764 -4.701 1.00 0.00 O ATOM 0 H TYR A1497 -1.531 2.173 -1.159 1.00 0.00 H new ATOM 0 HA TYR A1497 -3.717 1.656 -3.129 1.00 0.00 H new ATOM 0 HB2 TYR A1497 -1.575 1.145 -3.962 1.00 0.00 H new ATOM 0 HB3 TYR A1497 -1.000 0.540 -2.421 1.00 0.00 H new ATOM 0 HD1 TYR A1497 -4.234 -0.397 -4.095 1.00 0.00 H new ATOM 0 HD2 TYR A1497 -0.255 -1.610 -3.027 1.00 0.00 H new ATOM 0 HE1 TYR A1497 -4.749 -2.718 -4.804 1.00 0.00 H new ATOM 0 HE2 TYR A1497 -0.774 -3.926 -3.722 1.00 0.00 H new ATOM 0 HH TYR A1497 -2.292 -5.330 -4.563 1.00 0.00 H new ATOM 200 N TYR A1498 -3.361 0.192 -0.221 1.00 0.00 N ATOM 201 CA TYR A1498 -4.052 -0.712 0.738 1.00 0.00 C ATOM 202 C TYR A1498 -5.518 -0.298 0.920 1.00 0.00 C ATOM 203 O TYR A1498 -6.356 -1.116 1.250 1.00 0.00 O ATOM 204 CB TYR A1498 -3.346 -0.644 2.088 1.00 0.00 C ATOM 205 CG TYR A1498 -2.159 -1.598 2.130 1.00 0.00 C ATOM 206 CD1 TYR A1498 -1.384 -1.852 0.978 1.00 0.00 C ATOM 207 CD2 TYR A1498 -1.827 -2.224 3.338 1.00 0.00 C ATOM 208 CE1 TYR A1498 -0.295 -2.728 1.046 1.00 0.00 C ATOM 209 CE2 TYR A1498 -0.734 -3.098 3.401 1.00 0.00 C ATOM 210 CZ TYR A1498 0.031 -3.350 2.257 1.00 0.00 C ATOM 211 OH TYR A1498 1.107 -4.211 2.323 1.00 0.00 O ATOM 0 H TYR A1498 -2.542 0.670 0.154 1.00 0.00 H new ATOM 0 HA TYR A1498 -4.021 -1.727 0.342 1.00 0.00 H new ATOM 0 HB2 TYR A1498 -3.006 0.375 2.274 1.00 0.00 H new ATOM 0 HB3 TYR A1498 -4.048 -0.896 2.883 1.00 0.00 H new ATOM 0 HD1 TYR A1498 -1.632 -1.370 0.044 1.00 0.00 H new ATOM 0 HD2 TYR A1498 -2.415 -2.032 4.223 1.00 0.00 H new ATOM 0 HE1 TYR A1498 0.295 -2.925 0.163 1.00 0.00 H new ATOM 0 HE2 TYR A1498 -0.481 -3.578 4.335 1.00 0.00 H new ATOM 0 HH TYR A1498 1.195 -4.555 3.236 1.00 0.00 H new ATOM 221 N ASN A1499 -5.837 0.961 0.722 1.00 0.00 N ATOM 222 CA ASN A1499 -7.255 1.403 0.903 1.00 0.00 C ATOM 223 C ASN A1499 -8.086 1.007 -0.321 1.00 0.00 C ATOM 224 O ASN A1499 -9.279 0.791 -0.223 1.00 0.00 O ATOM 225 CB ASN A1499 -7.320 2.922 1.107 1.00 0.00 C ATOM 226 CG ASN A1499 -6.509 3.637 0.025 1.00 0.00 C ATOM 227 OD1 ASN A1499 -5.462 4.187 0.304 1.00 0.00 O ATOM 228 ND2 ASN A1499 -6.954 3.663 -1.202 1.00 0.00 N ATOM 0 H ASN A1499 -5.183 1.693 0.446 1.00 0.00 H new ATOM 0 HA ASN A1499 -7.662 0.913 1.787 1.00 0.00 H new ATOM 0 HB2 ASN A1499 -8.357 3.256 1.075 1.00 0.00 H new ATOM 0 HB3 ASN A1499 -6.932 3.181 2.092 1.00 0.00 H new ATOM 0 HD21 ASN A1499 -6.423 4.145 -1.927 1.00 0.00 H new ATOM 0 HD22 ASN A1499 -7.833 3.201 -1.436 1.00 0.00 H new ATOM 235 N ALA A1500 -7.467 0.909 -1.469 1.00 0.00 N ATOM 236 CA ALA A1500 -8.217 0.527 -2.699 1.00 0.00 C ATOM 237 C ALA A1500 -8.432 -0.989 -2.722 1.00 0.00 C ATOM 238 O ALA A1500 -9.467 -1.469 -3.147 1.00 0.00 O ATOM 239 CB ALA A1500 -7.421 0.942 -3.933 1.00 0.00 C ATOM 0 H ALA A1500 -6.471 1.078 -1.606 1.00 0.00 H new ATOM 0 HA ALA A1500 -9.183 1.031 -2.701 1.00 0.00 H new ATOM 0 HB1 ALA A1500 -7.971 0.662 -4.832 1.00 0.00 H new ATOM 0 HB2 ALA A1500 -7.269 2.021 -3.922 1.00 0.00 H new ATOM 0 HB3 ALA A1500 -6.454 0.439 -3.928 1.00 0.00 H new ATOM 245 N MET A1501 -7.467 -1.743 -2.260 1.00 0.00 N ATOM 246 CA MET A1501 -7.614 -3.230 -2.244 1.00 0.00 C ATOM 247 C MET A1501 -8.627 -3.618 -1.166 1.00 0.00 C ATOM 248 O MET A1501 -9.286 -4.634 -1.263 1.00 0.00 O ATOM 249 CB MET A1501 -6.269 -3.912 -1.963 1.00 0.00 C ATOM 250 CG MET A1501 -5.555 -3.212 -0.812 1.00 0.00 C ATOM 251 SD MET A1501 -4.331 -4.321 -0.085 1.00 0.00 S ATOM 252 CE MET A1501 -2.914 -3.650 -0.985 1.00 0.00 C ATOM 0 H MET A1501 -6.582 -1.392 -1.893 1.00 0.00 H new ATOM 0 HA MET A1501 -7.963 -3.561 -3.222 1.00 0.00 H new ATOM 0 HB2 MET A1501 -6.429 -4.962 -1.717 1.00 0.00 H new ATOM 0 HB3 MET A1501 -5.646 -3.886 -2.857 1.00 0.00 H new ATOM 0 HG2 MET A1501 -5.069 -2.305 -1.172 1.00 0.00 H new ATOM 0 HG3 MET A1501 -6.278 -2.908 -0.055 1.00 0.00 H new ATOM 0 HE1 MET A1501 -2.020 -3.729 -0.367 1.00 0.00 H new ATOM 0 HE2 MET A1501 -2.769 -4.213 -1.907 1.00 0.00 H new ATOM 0 HE3 MET A1501 -3.098 -2.603 -1.225 1.00 0.00 H new ATOM 262 N LYS A1502 -8.760 -2.807 -0.143 1.00 0.00 N ATOM 263 CA LYS A1502 -9.741 -3.113 0.937 1.00 0.00 C ATOM 264 C LYS A1502 -11.155 -2.834 0.423 1.00 0.00 C ATOM 265 O LYS A1502 -12.068 -3.597 0.664 1.00 0.00 O ATOM 266 CB LYS A1502 -9.454 -2.223 2.151 1.00 0.00 C ATOM 267 CG LYS A1502 -8.501 -2.948 3.105 1.00 0.00 C ATOM 268 CD LYS A1502 -8.824 -2.554 4.548 1.00 0.00 C ATOM 269 CE LYS A1502 -8.415 -1.100 4.785 1.00 0.00 C ATOM 270 NZ LYS A1502 -7.025 -1.058 5.322 1.00 0.00 N ATOM 0 H LYS A1502 -8.229 -1.946 -0.013 1.00 0.00 H new ATOM 0 HA LYS A1502 -9.656 -4.160 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A1502 -9.013 -1.280 1.827 1.00 0.00 H new ATOM 0 HB3 LYS A1502 -10.384 -1.980 2.665 1.00 0.00 H new ATOM 0 HG2 LYS A1502 -8.597 -4.027 2.981 1.00 0.00 H new ATOM 0 HG3 LYS A1502 -7.468 -2.691 2.869 1.00 0.00 H new ATOM 0 HD2 LYS A1502 -9.890 -2.679 4.740 1.00 0.00 H new ATOM 0 HD3 LYS A1502 -8.296 -3.209 5.241 1.00 0.00 H new ATOM 0 HE2 LYS A1502 -8.474 -0.538 3.853 1.00 0.00 H new ATOM 0 HE3 LYS A1502 -9.102 -0.627 5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A1502 -6.745 -0.070 5.484 1.00 0.00 H new ATOM 0 HZ2 LYS A1502 -6.984 -1.581 6.220 1.00 0.00 H new ATOM 0 HZ3 LYS A1502 -6.375 -1.494 4.637 1.00 0.00 H new