USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 109 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 : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 134:sc= -1.33 (180deg=-1.65) USER MOD Single : A 3 ASN : amide:sc= -0.71 K(o=-0.71,f=-0.021) USER MOD Single : A 4 THR OG1 : rot -50:sc= 0.87 USER MOD Single : A 5 SER OG : rot 38:sc= 0.29 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 165:sc=-0.00515 (180deg=-0.0947) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.911 0.916 0.168 1.00 0.00 N ATOM 2 CA MET A 1 2.540 0.717 -1.133 1.00 0.00 C ATOM 3 C MET A 1 3.429 -0.523 -1.123 1.00 0.00 C ATOM 4 O MET A 1 4.432 -0.583 -1.834 1.00 0.00 O ATOM 5 CB MET A 1 3.364 1.947 -1.518 1.00 0.00 C ATOM 6 CG MET A 1 3.267 2.307 -2.991 1.00 0.00 C ATOM 7 SD MET A 1 4.675 1.710 -3.946 1.00 0.00 S ATOM 8 CE MET A 1 4.388 2.524 -5.516 1.00 0.00 C ATOM 0 H1 MET A 1 1.996 1.915 0.446 1.00 0.00 H new ATOM 0 H2 MET A 1 0.905 0.657 0.111 1.00 0.00 H new ATOM 0 H3 MET A 1 2.382 0.318 0.877 1.00 0.00 H new ATOM 0 HA MET A 1 1.752 0.571 -1.872 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.032 2.797 -0.922 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.409 1.768 -1.264 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.349 1.888 -3.404 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.197 3.390 -3.093 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.178 2.253 -6.216 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.424 2.210 -5.918 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.386 3.604 -5.371 1.00 0.00 H new ATOM 18 N GLU A 2 3.053 -1.508 -0.314 1.00 0.00 N ATOM 19 CA GLU A 2 3.818 -2.746 -0.213 1.00 0.00 C ATOM 20 C GLU A 2 5.217 -2.477 0.334 1.00 0.00 C ATOM 21 O GLU A 2 6.155 -3.226 0.064 1.00 0.00 O ATOM 22 CB GLU A 2 3.916 -3.425 -1.581 1.00 0.00 C ATOM 23 CG GLU A 2 2.584 -3.530 -2.304 1.00 0.00 C ATOM 24 CD GLU A 2 1.475 -4.055 -1.412 1.00 0.00 C ATOM 25 OE1 GLU A 2 1.625 -5.174 -0.877 1.00 0.00 O ATOM 26 OE2 GLU A 2 0.459 -3.348 -1.249 1.00 0.00 O ATOM 0 H GLU A 2 2.225 -1.473 0.280 1.00 0.00 H new ATOM 0 HA GLU A 2 3.297 -3.409 0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.616 -2.868 -2.204 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.330 -4.425 -1.452 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.304 -2.548 -2.686 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.694 -4.188 -3.166 1.00 0.00 H new ATOM 33 N ASN A 3 5.348 -1.403 1.105 1.00 0.00 N ATOM 34 CA ASN A 3 6.632 -1.034 1.690 1.00 0.00 C ATOM 35 C ASN A 3 6.480 -0.705 3.172 1.00 0.00 C ATOM 36 O ASN A 3 5.397 -0.842 3.743 1.00 0.00 O ATOM 37 CB ASN A 3 7.229 0.164 0.949 1.00 0.00 C ATOM 38 CG ASN A 3 7.688 -0.193 -0.451 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.653 -0.937 -0.630 1.00 0.00 O ATOM 40 ND2 ASN A 3 6.997 0.338 -1.454 1.00 0.00 N ATOM 0 H ASN A 3 4.581 -0.773 1.339 1.00 0.00 H new ATOM 0 HA ASN A 3 7.305 -1.885 1.592 1.00 0.00 H new ATOM 0 HB2 ASN A 3 6.486 0.960 0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.073 0.555 1.517 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.259 0.134 -2.418 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.204 0.949 -1.260 1.00 0.00 H new ATOM 47 N THR A 4 7.573 -0.269 3.792 1.00 0.00 N ATOM 48 CA THR A 4 7.562 0.079 5.207 1.00 0.00 C ATOM 49 C THR A 4 7.982 1.530 5.419 1.00 0.00 C ATOM 50 O THR A 4 8.839 1.822 6.253 1.00 0.00 O ATOM 51 CB THR A 4 8.497 -0.838 6.018 1.00 0.00 C ATOM 52 OG1 THR A 4 8.463 -0.470 7.402 1.00 0.00 O ATOM 53 CG2 THR A 4 9.924 -0.751 5.499 1.00 0.00 C ATOM 0 H THR A 4 8.477 -0.149 3.335 1.00 0.00 H new ATOM 0 HA THR A 4 6.539 -0.056 5.558 1.00 0.00 H new ATOM 0 HB THR A 4 8.150 -1.865 5.907 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.605 0.496 7.487 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.566 -1.407 6.087 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.950 -1.059 4.454 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.280 0.276 5.584 1.00 0.00 H new ATOM 61 N SER A 5 7.372 2.434 4.660 1.00 0.00 N ATOM 62 CA SER A 5 7.685 3.855 4.764 1.00 0.00 C ATOM 63 C SER A 5 6.534 4.705 4.235 1.00 0.00 C ATOM 64 O SER A 5 6.150 5.700 4.849 1.00 0.00 O ATOM 65 CB SER A 5 8.966 4.174 3.991 1.00 0.00 C ATOM 66 OG SER A 5 10.098 4.138 4.843 1.00 0.00 O ATOM 0 H SER A 5 6.659 2.209 3.967 1.00 0.00 H new ATOM 0 HA SER A 5 7.835 4.093 5.817 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.094 3.456 3.181 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.882 5.160 3.533 1.00 0.00 H new ATOM 0 HG SER A 5 10.001 3.404 5.485 1.00 0.00 H new ATOM 72 N ILE A 6 5.988 4.304 3.092 1.00 0.00 N ATOM 73 CA ILE A 6 4.880 5.028 2.480 1.00 0.00 C ATOM 74 C ILE A 6 3.551 4.640 3.119 1.00 0.00 C ATOM 75 O ILE A 6 2.772 5.500 3.531 1.00 0.00 O ATOM 76 CB ILE A 6 4.804 4.765 0.964 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.175 4.979 0.319 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.762 5.669 0.322 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.719 6.378 0.507 1.00 0.00 C ATOM 0 H ILE A 6 6.294 3.482 2.571 1.00 0.00 H new ATOM 0 HA ILE A 6 5.065 6.089 2.647 1.00 0.00 H new ATOM 0 HB ILE A 6 4.506 3.729 0.803 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.881 4.264 0.740 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.103 4.766 -0.748 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.720 5.472 -0.749 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.786 5.472 0.766 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.033 6.712 0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.693 6.458 0.024 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.033 7.098 0.061 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.823 6.588 1.572 1.00 0.00 H new ATOM 91 N THR A 7 3.297 3.337 3.200 1.00 0.00 N ATOM 92 CA THR A 7 2.062 2.834 3.789 1.00 0.00 C ATOM 93 C THR A 7 1.969 3.200 5.266 1.00 0.00 C ATOM 94 O THR A 7 0.876 3.389 5.800 1.00 0.00 O ATOM 95 CB THR A 7 1.952 1.305 3.643 1.00 0.00 C ATOM 96 OG1 THR A 7 0.645 0.868 4.030 1.00 0.00 O ATOM 97 CG2 THR A 7 3.000 0.603 4.494 1.00 0.00 C ATOM 0 H THR A 7 3.931 2.611 2.865 1.00 0.00 H new ATOM 0 HA THR A 7 1.240 3.303 3.248 1.00 0.00 H new ATOM 0 HB THR A 7 2.125 1.049 2.598 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.583 -0.105 3.933 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.903 -0.476 4.374 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.995 0.915 4.177 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.854 0.867 5.542 1.00 0.00 H new ATOM 105 N ILE A 8 3.121 3.300 5.920 1.00 0.00 N ATOM 106 CA ILE A 8 3.168 3.646 7.335 1.00 0.00 C ATOM 107 C ILE A 8 3.082 5.155 7.535 1.00 0.00 C ATOM 108 O ILE A 8 2.527 5.628 8.526 1.00 0.00 O ATOM 109 CB ILE A 8 4.456 3.123 7.999 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.683 3.799 7.385 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.549 1.612 7.856 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.213 4.952 8.208 1.00 0.00 C ATOM 0 H ILE A 8 4.034 3.146 5.493 1.00 0.00 H new ATOM 0 HA ILE A 8 2.307 3.171 7.806 1.00 0.00 H new ATOM 0 HB ILE A 8 4.425 3.366 9.061 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.473 3.058 7.262 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.428 4.161 6.389 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.464 1.257 8.330 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.688 1.147 8.336 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.562 1.347 6.799 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.083 5.383 7.712 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.439 5.713 8.310 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.500 4.592 9.196 1.00 0.00 H new ATOM 124 N GLU A 9 3.635 5.905 6.587 1.00 0.00 N ATOM 125 CA GLU A 9 3.619 7.361 6.659 1.00 0.00 C ATOM 126 C GLU A 9 2.193 7.896 6.560 1.00 0.00 C ATOM 127 O GLU A 9 1.860 8.922 7.154 1.00 0.00 O ATOM 128 CB GLU A 9 4.479 7.959 5.543 1.00 0.00 C ATOM 129 CG GLU A 9 4.328 9.464 5.399 1.00 0.00 C ATOM 130 CD GLU A 9 4.788 10.217 6.632 1.00 0.00 C ATOM 131 OE1 GLU A 9 4.612 11.453 6.671 1.00 0.00 O ATOM 132 OE2 GLU A 9 5.324 9.571 7.557 1.00 0.00 O ATOM 0 H GLU A 9 4.099 5.528 5.761 1.00 0.00 H new ATOM 0 HA GLU A 9 4.032 7.655 7.624 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.526 7.724 5.737 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.215 7.484 4.598 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.902 9.802 4.536 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.283 9.703 5.200 1.00 0.00 H new ATOM 139 N PHE A 10 1.356 7.193 5.804 1.00 0.00 N ATOM 140 CA PHE A 10 -0.034 7.597 5.625 1.00 0.00 C ATOM 141 C PHE A 10 -0.906 7.062 6.757 1.00 0.00 C ATOM 142 O PHE A 10 -1.747 7.779 7.300 1.00 0.00 O ATOM 143 CB PHE A 10 -0.563 7.098 4.279 1.00 0.00 C ATOM 144 CG PHE A 10 -1.695 7.922 3.737 1.00 0.00 C ATOM 145 CD1 PHE A 10 -3.004 7.649 4.100 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.451 8.970 2.864 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.049 8.406 3.603 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.491 9.730 2.364 1.00 0.00 C ATOM 149 CZ PHE A 10 -3.792 9.447 2.733 1.00 0.00 C ATOM 0 H PHE A 10 1.616 6.342 5.306 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.075 8.686 5.642 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.252 7.095 3.556 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.896 6.066 4.389 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.211 6.835 4.779 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.436 9.195 2.571 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.065 8.183 3.895 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.287 10.545 1.685 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.606 10.039 2.342 1.00 0.00 H new ATOM 159 N SER A 11 -0.700 5.797 7.108 1.00 0.00 N ATOM 160 CA SER A 11 -1.469 5.163 8.172 1.00 0.00 C ATOM 161 C SER A 11 -1.192 5.831 9.515 1.00 0.00 C ATOM 162 O SER A 11 -2.037 5.828 10.410 1.00 0.00 O ATOM 163 CB SER A 11 -1.136 3.672 8.253 1.00 0.00 C ATOM 164 OG SER A 11 -1.528 3.129 9.502 1.00 0.00 O ATOM 0 H SER A 11 -0.006 5.190 6.671 1.00 0.00 H new ATOM 0 HA SER A 11 -2.528 5.279 7.939 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.640 3.139 7.447 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.065 3.527 8.110 1.00 0.00 H new ATOM 0 HG SER A 11 -1.306 2.175 9.528 1.00 0.00 H new ATOM 170 N SER A 12 0.000 6.405 9.649 1.00 0.00 N ATOM 171 CA SER A 12 0.392 7.074 10.883 1.00 0.00 C ATOM 172 C SER A 12 -0.058 8.532 10.878 1.00 0.00 C ATOM 173 O SER A 12 -0.586 9.035 11.870 1.00 0.00 O ATOM 174 CB SER A 12 1.909 6.997 11.070 1.00 0.00 C ATOM 175 OG SER A 12 2.300 7.569 12.306 1.00 0.00 O ATOM 0 H SER A 12 0.711 6.420 8.917 1.00 0.00 H new ATOM 0 HA SER A 12 -0.096 6.565 11.714 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.231 5.957 11.029 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.406 7.517 10.251 1.00 0.00 H new ATOM 0 HG SER A 12 3.273 7.506 12.402 1.00 0.00 H new ATOM 181 N LYS A 13 0.155 9.206 9.753 1.00 0.00 N ATOM 182 CA LYS A 13 -0.228 10.605 9.614 1.00 0.00 C ATOM 183 C LYS A 13 -1.743 10.745 9.495 1.00 0.00 C ATOM 184 O LYS A 13 -2.279 11.852 9.540 1.00 0.00 O ATOM 185 CB LYS A 13 0.449 11.223 8.389 1.00 0.00 C ATOM 186 CG LYS A 13 0.450 12.742 8.395 1.00 0.00 C ATOM 187 CD LYS A 13 1.516 13.296 9.325 1.00 0.00 C ATOM 188 CE LYS A 13 2.829 13.525 8.594 1.00 0.00 C ATOM 189 NZ LYS A 13 2.767 14.717 7.703 1.00 0.00 N ATOM 0 H LYS A 13 0.592 8.805 8.923 1.00 0.00 H new ATOM 0 HA LYS A 13 0.100 11.135 10.508 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.478 10.868 8.335 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.057 10.872 7.489 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.621 13.110 7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.529 13.106 8.705 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.171 14.235 9.757 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.675 12.604 10.152 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.631 13.656 9.320 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.075 12.642 8.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.730 14.991 7.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.211 14.488 6.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.316 15.506 8.209 1.00 0.00 H new ATOM 203 N PHE A 14 -2.426 9.616 9.344 1.00 0.00 N ATOM 204 CA PHE A 14 -3.879 9.613 9.219 1.00 0.00 C ATOM 205 C PHE A 14 -4.525 10.401 10.355 1.00 0.00 C ATOM 206 O PHE A 14 -4.449 10.006 11.518 1.00 0.00 O ATOM 207 CB PHE A 14 -4.409 8.177 9.213 1.00 0.00 C ATOM 208 CG PHE A 14 -5.907 8.091 9.276 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.549 7.822 10.474 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.674 8.278 8.137 1.00 0.00 C ATOM 211 CE1 PHE A 14 -7.928 7.742 10.536 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.052 8.200 8.193 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.680 7.930 9.394 1.00 0.00 C ATOM 0 H PHE A 14 -1.997 8.691 9.305 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.138 10.093 8.275 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.062 7.674 8.311 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.986 7.638 10.061 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.965 7.673 11.370 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.189 8.487 7.195 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.416 7.533 11.477 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.638 8.350 7.299 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.757 7.866 9.439 1.00 0.00 H new TER 223 PHE A 14