USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 hydrogens (3 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 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 SER OG : rot 38:sc= 0.351 USER MOD Single : A 132 THR OG1 : rot -77:sc= 0.505 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 40:sc= 0.318 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 144 ASN : amide:sc= -0.0163 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -8.627 -0.217 1.054 1.00 0.00 C HETATM 2 O ACE A 127 -8.000 0.131 0.050 1.00 0.00 O HETATM 3 CH3 ACE A 127 -8.838 -1.702 1.352 1.00 0.00 C HETATM 0 H1 ACE A 127 -8.392 -1.947 2.316 1.00 0.00 H new HETATM 0 H2 ACE A 127 -9.906 -1.919 1.380 1.00 0.00 H new HETATM 0 H3 ACE A 127 -8.367 -2.300 0.572 1.00 0.00 H new ATOM 7 N ALA A 128 -9.149 0.641 1.949 1.00 0.00 N ATOM 8 CA ALA A 128 -9.017 2.118 1.826 1.00 0.00 C ATOM 9 C ALA A 128 -7.659 2.579 2.428 1.00 0.00 C ATOM 10 O ALA A 128 -7.515 2.751 3.644 1.00 0.00 O ATOM 11 CB ALA A 128 -10.219 2.782 2.525 1.00 0.00 C ATOM 0 H ALA A 128 -9.671 0.342 2.773 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.022 2.419 0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.135 3.866 2.442 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.143 2.453 2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.230 2.498 3.577 1.00 0.00 H new ATOM 17 N CYS A 129 -6.657 2.714 1.541 1.00 0.00 N ATOM 18 CA CYS A 129 -5.249 2.997 1.921 1.00 0.00 C ATOM 19 C CYS A 129 -4.594 3.954 0.893 1.00 0.00 C ATOM 20 O CYS A 129 -4.817 3.846 -0.320 1.00 0.00 O ATOM 21 CB CYS A 129 -4.522 1.639 1.970 1.00 0.00 C ATOM 22 SG CYS A 129 -2.791 1.768 2.444 1.00 0.00 S ATOM 0 H CYS A 129 -6.795 2.631 0.534 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.191 3.493 2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.036 0.986 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.588 1.165 0.991 1.00 0.00 H new ATOM 27 N LYS A 130 -3.737 4.863 1.392 1.00 0.00 N ATOM 28 CA LYS A 130 -2.962 5.803 0.537 1.00 0.00 C ATOM 29 C LYS A 130 -1.732 5.046 -0.041 1.00 0.00 C ATOM 30 O LYS A 130 -0.889 4.548 0.714 1.00 0.00 O ATOM 31 CB LYS A 130 -2.573 7.043 1.392 1.00 0.00 C ATOM 32 CG LYS A 130 -2.023 8.276 0.634 1.00 0.00 C ATOM 33 CD LYS A 130 -0.518 8.227 0.280 1.00 0.00 C ATOM 34 CE LYS A 130 0.026 9.482 -0.430 1.00 0.00 C ATOM 35 NZ LYS A 130 0.125 10.658 0.456 1.00 0.00 N ATOM 0 H LYS A 130 -3.557 4.973 2.390 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.547 6.164 -0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.453 7.356 1.954 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.824 6.731 2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -2.591 8.396 -0.289 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.207 9.164 1.239 1.00 0.00 H new ATOM 0 HD2 LYS A 130 0.051 8.072 1.197 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -0.338 7.361 -0.357 1.00 0.00 H new ATOM 0 HE2 LYS A 130 1.012 9.261 -0.840 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -0.622 9.724 -1.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.497 11.467 -0.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -0.817 10.893 0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.766 10.444 1.247 1.00 0.00 H new ATOM 49 N SER A 131 -1.645 4.976 -1.384 1.00 0.00 N ATOM 50 CA SER A 131 -0.551 4.260 -2.089 1.00 0.00 C ATOM 51 C SER A 131 0.743 5.125 -2.141 1.00 0.00 C ATOM 52 O SER A 131 0.910 5.991 -3.007 1.00 0.00 O ATOM 53 CB SER A 131 -1.037 3.825 -3.495 1.00 0.00 C ATOM 54 OG SER A 131 -1.405 4.931 -4.316 1.00 0.00 O ATOM 0 H SER A 131 -2.323 5.409 -2.011 1.00 0.00 H new ATOM 0 HA SER A 131 -0.290 3.359 -1.534 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.248 3.258 -3.989 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.891 3.156 -3.389 1.00 0.00 H new ATOM 0 HG SER A 131 -0.785 5.674 -4.162 1.00 0.00 H new ATOM 60 N THR A 132 1.638 4.872 -1.172 1.00 0.00 N ATOM 61 CA THR A 132 2.966 5.533 -1.076 1.00 0.00 C ATOM 62 C THR A 132 3.992 4.372 -1.177 1.00 0.00 C ATOM 63 O THR A 132 4.240 3.659 -0.202 1.00 0.00 O ATOM 64 CB THR A 132 3.060 6.436 0.195 1.00 0.00 C ATOM 65 OG1 THR A 132 4.338 7.062 0.212 1.00 0.00 O ATOM 66 CG2 THR A 132 2.850 5.768 1.571 1.00 0.00 C ATOM 0 H THR A 132 1.467 4.200 -0.424 1.00 0.00 H new ATOM 0 HA THR A 132 3.167 6.249 -1.873 1.00 0.00 H new ATOM 0 HB THR A 132 2.219 7.121 0.088 1.00 0.00 H new ATOM 0 HG1 THR A 132 5.014 6.418 0.510 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.944 6.517 2.357 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.856 5.323 1.611 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.601 4.992 1.717 1.00 0.00 H new ATOM 74 N GLN A 133 4.563 4.176 -2.381 1.00 0.00 N ATOM 75 CA GLN A 133 5.382 2.975 -2.703 1.00 0.00 C ATOM 76 C GLN A 133 6.806 3.092 -2.084 1.00 0.00 C ATOM 77 O GLN A 133 7.683 3.789 -2.605 1.00 0.00 O ATOM 78 CB GLN A 133 5.429 2.768 -4.247 1.00 0.00 C ATOM 79 CG GLN A 133 4.067 2.608 -4.979 1.00 0.00 C ATOM 80 CD GLN A 133 3.181 1.441 -4.506 1.00 0.00 C ATOM 81 OE1 GLN A 133 2.389 1.578 -3.573 1.00 0.00 O ATOM 82 NE2 GLN A 133 3.288 0.284 -5.140 1.00 0.00 N ATOM 0 H GLN A 133 4.476 4.834 -3.156 1.00 0.00 H new ATOM 0 HA GLN A 133 4.918 2.094 -2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.952 3.617 -4.687 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.030 1.882 -4.452 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.505 3.535 -4.865 1.00 0.00 H new ATOM 0 HG3 GLN A 133 4.262 2.482 -6.044 1.00 0.00 H new ATOM 0 HE21 GLN A 133 3.948 0.184 -5.911 1.00 0.00 H new ATOM 0 HE22 GLN A 133 2.710 -0.508 -4.857 1.00 0.00 H new ATOM 91 N ASP A 134 6.976 2.423 -0.931 1.00 0.00 N ATOM 92 CA ASP A 134 8.218 2.474 -0.109 1.00 0.00 C ATOM 93 C ASP A 134 8.654 1.033 0.335 1.00 0.00 C ATOM 94 O ASP A 134 7.800 0.139 0.389 1.00 0.00 O ATOM 95 CB ASP A 134 7.965 3.339 1.164 1.00 0.00 C ATOM 96 CG ASP A 134 7.732 4.835 0.907 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.690 5.543 0.527 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.586 5.304 1.085 1.00 0.00 O ATOM 0 H ASP A 134 6.254 1.823 -0.531 1.00 0.00 H new ATOM 0 HA ASP A 134 9.011 2.913 -0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.098 2.938 1.689 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.820 3.231 1.832 1.00 0.00 H new ATOM 103 N PRO A 135 9.937 0.757 0.734 1.00 0.00 N ATOM 104 CA PRO A 135 10.347 -0.549 1.336 1.00 0.00 C ATOM 105 C PRO A 135 9.551 -1.041 2.589 1.00 0.00 C ATOM 106 O PRO A 135 9.254 -2.236 2.681 1.00 0.00 O ATOM 107 CB PRO A 135 11.844 -0.335 1.642 1.00 0.00 C ATOM 108 CG PRO A 135 12.302 0.756 0.676 1.00 0.00 C ATOM 109 CD PRO A 135 11.083 1.667 0.535 1.00 0.00 C ATOM 0 HA PRO A 135 10.129 -1.360 0.641 1.00 0.00 H new ATOM 0 HB2 PRO A 135 11.994 -0.031 2.678 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.411 -1.254 1.494 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.162 1.299 1.067 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.600 0.337 -0.285 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.093 2.466 1.277 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.050 2.143 -0.445 1.00 0.00 H new ATOM 117 N MET A 136 9.179 -0.127 3.510 1.00 0.00 N ATOM 118 CA MET A 136 8.276 -0.438 4.658 1.00 0.00 C ATOM 119 C MET A 136 6.750 -0.560 4.314 1.00 0.00 C ATOM 120 O MET A 136 6.014 -1.160 5.103 1.00 0.00 O ATOM 121 CB MET A 136 8.523 0.609 5.785 1.00 0.00 C ATOM 122 CG MET A 136 8.220 2.099 5.502 1.00 0.00 C ATOM 123 SD MET A 136 6.439 2.396 5.412 1.00 0.00 S ATOM 124 CE MET A 136 6.404 4.120 4.884 1.00 0.00 C ATOM 0 H MET A 136 9.490 0.844 3.487 1.00 0.00 H new ATOM 0 HA MET A 136 8.538 -1.443 4.989 1.00 0.00 H new ATOM 0 HB2 MET A 136 7.928 0.310 6.648 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.570 0.536 6.079 1.00 0.00 H new ATOM 0 HG2 MET A 136 8.656 2.717 6.287 1.00 0.00 H new ATOM 0 HG3 MET A 136 8.689 2.397 4.564 1.00 0.00 H new ATOM 0 HE1 MET A 136 5.370 4.449 4.784 1.00 0.00 H new ATOM 0 HE2 MET A 136 6.911 4.738 5.625 1.00 0.00 H new ATOM 0 HE3 MET A 136 6.910 4.217 3.923 1.00 0.00 H new ATOM 134 N PHE A 137 6.281 -0.017 3.170 1.00 0.00 N ATOM 135 CA PHE A 137 4.865 -0.110 2.731 1.00 0.00 C ATOM 136 C PHE A 137 4.640 -1.437 1.948 1.00 0.00 C ATOM 137 O PHE A 137 5.431 -1.805 1.071 1.00 0.00 O ATOM 138 CB PHE A 137 4.533 1.137 1.861 1.00 0.00 C ATOM 139 CG PHE A 137 3.062 1.262 1.414 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.097 1.770 2.291 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.677 0.862 0.128 1.00 0.00 C ATOM 142 CE1 PHE A 137 0.766 1.865 1.892 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.346 0.961 -0.268 1.00 0.00 C ATOM 144 CZ PHE A 137 0.391 1.456 0.615 1.00 0.00 C ATOM 0 H PHE A 137 6.873 0.501 2.520 1.00 0.00 H new ATOM 0 HA PHE A 137 4.196 -0.123 3.592 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.801 2.032 2.422 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.164 1.117 0.973 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.386 2.090 3.281 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.415 0.475 -0.559 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.025 2.256 2.573 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.054 0.653 -1.261 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.643 1.523 0.309 1.00 0.00 H new ATOM 154 N THR A 138 3.524 -2.114 2.268 1.00 0.00 N ATOM 155 CA THR A 138 3.111 -3.374 1.596 1.00 0.00 C ATOM 156 C THR A 138 1.772 -3.094 0.834 1.00 0.00 C ATOM 157 O THR A 138 0.728 -3.035 1.496 1.00 0.00 O ATOM 158 CB THR A 138 2.975 -4.562 2.601 1.00 0.00 C ATOM 159 OG1 THR A 138 2.124 -4.227 3.696 1.00 0.00 O ATOM 160 CG2 THR A 138 4.322 -5.038 3.174 1.00 0.00 C ATOM 0 H THR A 138 2.879 -1.810 2.997 1.00 0.00 H new ATOM 0 HA THR A 138 3.882 -3.682 0.890 1.00 0.00 H new ATOM 0 HB THR A 138 2.543 -5.373 2.014 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.357 -3.712 3.369 1.00 0.00 H new ATOM 0 HG21 THR A 138 4.152 -5.864 3.864 1.00 0.00 H new ATOM 0 HG22 THR A 138 4.966 -5.371 2.360 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.803 -4.216 3.704 1.00 0.00 H new ATOM 168 N PRO A 139 1.724 -2.939 -0.527 1.00 0.00 N ATOM 169 CA PRO A 139 0.451 -2.785 -1.293 1.00 0.00 C ATOM 170 C PRO A 139 -0.605 -3.921 -1.133 1.00 0.00 C ATOM 171 O PRO A 139 -1.792 -3.631 -0.977 1.00 0.00 O ATOM 172 CB PRO A 139 0.929 -2.617 -2.750 1.00 0.00 C ATOM 173 CG PRO A 139 2.365 -2.108 -2.643 1.00 0.00 C ATOM 174 CD PRO A 139 2.915 -2.774 -1.383 1.00 0.00 C ATOM 0 HA PRO A 139 -0.117 -1.938 -0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.885 -3.563 -3.290 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.300 -1.911 -3.292 1.00 0.00 H new ATOM 0 HG2 PRO A 139 2.949 -2.380 -3.522 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.396 -1.021 -2.563 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.382 -3.733 -1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.672 -2.156 -0.901 1.00 0.00 H new ATOM 182 N LYS A 140 -0.164 -5.195 -1.150 1.00 0.00 N ATOM 183 CA LYS A 140 -1.029 -6.368 -0.853 1.00 0.00 C ATOM 184 C LYS A 140 -1.300 -6.416 0.679 1.00 0.00 C ATOM 185 O LYS A 140 -0.381 -6.615 1.482 1.00 0.00 O ATOM 186 CB LYS A 140 -0.372 -7.683 -1.347 1.00 0.00 C ATOM 187 CG LYS A 140 -0.318 -7.831 -2.885 1.00 0.00 C ATOM 188 CD LYS A 140 0.298 -9.168 -3.349 1.00 0.00 C ATOM 189 CE LYS A 140 0.397 -9.332 -4.879 1.00 0.00 C ATOM 190 NZ LYS A 140 -0.912 -9.514 -5.535 1.00 0.00 N ATOM 0 H LYS A 140 0.800 -5.446 -1.369 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.976 -6.265 -1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.643 -7.738 -0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -0.922 -8.528 -0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.328 -7.745 -3.287 1.00 0.00 H new ATOM 0 HG3 LYS A 140 0.262 -7.008 -3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 140 1.296 -9.261 -2.921 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -0.298 -9.987 -2.947 1.00 0.00 H new ATOM 0 HE2 LYS A 140 0.887 -8.454 -5.300 1.00 0.00 H new ATOM 0 HE3 LYS A 140 1.031 -10.190 -5.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -0.775 -9.618 -6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -1.373 -10.367 -5.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -1.512 -8.685 -5.348 1.00 0.00 H new ATOM 204 N GLY A 141 -2.571 -6.195 1.051 1.00 0.00 N ATOM 205 CA GLY A 141 -2.995 -6.055 2.468 1.00 0.00 C ATOM 206 C GLY A 141 -3.347 -4.613 2.927 1.00 0.00 C ATOM 207 O GLY A 141 -4.168 -4.486 3.840 1.00 0.00 O ATOM 0 H GLY A 141 -3.338 -6.107 0.385 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -3.865 -6.691 2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.197 -6.435 3.106 1.00 0.00 H new ATOM 211 N CYS A 142 -2.776 -3.548 2.318 1.00 0.00 N ATOM 212 CA CYS A 142 -3.159 -2.137 2.604 1.00 0.00 C ATOM 213 C CYS A 142 -4.121 -1.670 1.473 1.00 0.00 C ATOM 214 O CYS A 142 -5.320 -1.524 1.729 1.00 0.00 O ATOM 215 CB CYS A 142 -1.901 -1.253 2.808 1.00 0.00 C ATOM 216 SG CYS A 142 -2.354 0.260 3.692 1.00 0.00 S ATOM 0 H CYS A 142 -2.040 -3.637 1.617 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.698 -2.045 3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.146 -1.802 3.371 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.460 -1.003 1.843 1.00 0.00 H new ATOM 221 N ASP A 143 -3.619 -1.478 0.232 1.00 0.00 N ATOM 222 CA ASP A 143 -4.452 -1.111 -0.952 1.00 0.00 C ATOM 223 C ASP A 143 -5.431 -2.242 -1.406 1.00 0.00 C ATOM 224 O ASP A 143 -6.602 -1.947 -1.661 1.00 0.00 O ATOM 225 CB ASP A 143 -3.538 -0.687 -2.139 1.00 0.00 C ATOM 226 CG ASP A 143 -2.641 0.544 -1.905 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.140 1.591 -1.436 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.429 0.463 -2.200 1.00 0.00 O ATOM 0 H ASP A 143 -2.627 -1.571 0.016 1.00 0.00 H new ATOM 0 HA ASP A 143 -5.075 -0.273 -0.639 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -2.899 -1.532 -2.397 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -4.171 -0.490 -3.004 1.00 0.00 H new ATOM 233 N ASN A 144 -4.972 -3.511 -1.497 1.00 0.00 N ATOM 234 CA ASN A 144 -5.826 -4.665 -1.879 1.00 0.00 C ATOM 235 C ASN A 144 -6.550 -5.198 -0.620 1.00 0.00 C ATOM 236 O ASN A 144 -5.887 -5.695 0.321 1.00 0.00 O ATOM 237 CB ASN A 144 -4.979 -5.784 -2.547 1.00 0.00 C ATOM 238 CG ASN A 144 -4.362 -5.427 -3.916 1.00 0.00 C ATOM 239 OD1 ASN A 144 -5.048 -5.406 -4.938 1.00 0.00 O ATOM 240 ND2 ASN A 144 -3.070 -5.141 -3.967 1.00 0.00 N ATOM 241 OXT ASN A 144 -7.797 -5.107 -0.569 1.00 0.00 O ATOM 0 H ASN A 144 -4.003 -3.766 -1.309 1.00 0.00 H new ATOM 0 HA ASN A 144 -6.567 -4.338 -2.608 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -4.173 -6.060 -1.867 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.608 -6.666 -2.671 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -2.636 -4.901 -4.858 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -2.509 -5.161 -3.115 1.00 0.00 H new TER 248 ASN A 144