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 35:sc= 0.295 USER MOD Single : A 132 THR OG1 : rot -80:sc= 0.341 USER MOD Single : A 133 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 180:sc= 0 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 144 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -10.318 0.741 3.115 1.00 0.00 C HETATM 2 O ACE A 127 -9.877 0.305 2.048 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.919 -0.211 4.149 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.355 -0.141 5.079 1.00 0.00 H new HETATM 0 H2 ACE A 127 -11.958 0.061 4.334 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.873 -1.233 3.773 1.00 0.00 H new ATOM 7 N ALA A 128 -10.307 2.038 3.460 1.00 0.00 N ATOM 8 CA ALA A 128 -9.759 3.103 2.581 1.00 0.00 C ATOM 9 C ALA A 128 -8.290 3.408 2.980 1.00 0.00 C ATOM 10 O ALA A 128 -8.026 4.135 3.944 1.00 0.00 O ATOM 11 CB ALA A 128 -10.661 4.349 2.694 1.00 0.00 C ATOM 0 H ALA A 128 -10.673 2.384 4.347 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.751 2.779 1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.271 5.140 2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.674 4.095 2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.677 4.694 3.728 1.00 0.00 H new ATOM 17 N CYS A 129 -7.344 2.813 2.229 1.00 0.00 N ATOM 18 CA CYS A 129 -5.888 2.952 2.484 1.00 0.00 C ATOM 19 C CYS A 129 -5.235 3.865 1.415 1.00 0.00 C ATOM 20 O CYS A 129 -5.391 3.646 0.208 1.00 0.00 O ATOM 21 CB CYS A 129 -5.254 1.547 2.474 1.00 0.00 C ATOM 22 SG CYS A 129 -3.497 1.653 2.866 1.00 0.00 S ATOM 0 H CYS A 129 -7.562 2.221 1.427 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.722 3.418 3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.758 0.908 3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.388 1.086 1.495 1.00 0.00 H new ATOM 27 N LYS A 130 -4.465 4.867 1.882 1.00 0.00 N ATOM 28 CA LYS A 130 -3.698 5.784 0.996 1.00 0.00 C ATOM 29 C LYS A 130 -2.366 5.082 0.610 1.00 0.00 C ATOM 30 O LYS A 130 -1.537 4.776 1.476 1.00 0.00 O ATOM 31 CB LYS A 130 -3.479 7.138 1.733 1.00 0.00 C ATOM 32 CG LYS A 130 -2.993 8.332 0.874 1.00 0.00 C ATOM 33 CD LYS A 130 -1.485 8.362 0.545 1.00 0.00 C ATOM 34 CE LYS A 130 -1.075 9.617 -0.247 1.00 0.00 C ATOM 35 NZ LYS A 130 0.362 9.606 -0.573 1.00 0.00 N ATOM 0 H LYS A 130 -4.353 5.068 2.876 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.239 6.006 0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -4.418 7.422 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.754 6.977 2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -3.549 8.329 -0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -3.249 9.255 1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -0.914 8.320 1.472 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.225 7.473 -0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.657 9.674 -1.167 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -1.310 10.508 0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.604 10.466 -1.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.917 9.576 0.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.581 8.768 -1.149 1.00 0.00 H new ATOM 49 N SER A 131 -2.178 4.840 -0.701 1.00 0.00 N ATOM 50 CA SER A 131 -0.985 4.131 -1.222 1.00 0.00 C ATOM 51 C SER A 131 0.205 5.110 -1.428 1.00 0.00 C ATOM 52 O SER A 131 0.245 5.884 -2.390 1.00 0.00 O ATOM 53 CB SER A 131 -1.353 3.369 -2.517 1.00 0.00 C ATOM 54 OG SER A 131 -1.820 4.230 -3.553 1.00 0.00 O ATOM 0 H SER A 131 -2.838 5.125 -1.425 1.00 0.00 H new ATOM 0 HA SER A 131 -0.655 3.398 -0.486 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.479 2.822 -2.872 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.122 2.630 -2.292 1.00 0.00 H new ATOM 0 HG SER A 131 -1.346 5.086 -3.505 1.00 0.00 H new ATOM 60 N THR A 132 1.163 5.052 -0.487 1.00 0.00 N ATOM 61 CA THR A 132 2.418 5.849 -0.534 1.00 0.00 C ATOM 62 C THR A 132 3.558 4.841 -0.855 1.00 0.00 C ATOM 63 O THR A 132 3.964 4.054 0.004 1.00 0.00 O ATOM 64 CB THR A 132 2.591 6.684 0.775 1.00 0.00 C ATOM 65 OG1 THR A 132 3.770 7.472 0.656 1.00 0.00 O ATOM 66 CG2 THR A 132 2.677 5.916 2.112 1.00 0.00 C ATOM 0 H THR A 132 1.096 4.451 0.334 1.00 0.00 H new ATOM 0 HA THR A 132 2.418 6.612 -1.313 1.00 0.00 H new ATOM 0 HB THR A 132 1.666 7.256 0.842 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.555 6.917 0.847 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.796 6.625 2.932 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.764 5.340 2.260 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.532 5.241 2.089 1.00 0.00 H new ATOM 74 N GLN A 133 4.055 4.861 -2.107 1.00 0.00 N ATOM 75 CA GLN A 133 5.029 3.850 -2.609 1.00 0.00 C ATOM 76 C GLN A 133 6.459 4.134 -2.062 1.00 0.00 C ATOM 77 O GLN A 133 7.147 5.062 -2.500 1.00 0.00 O ATOM 78 CB GLN A 133 5.018 3.812 -4.165 1.00 0.00 C ATOM 79 CG GLN A 133 3.685 3.380 -4.832 1.00 0.00 C ATOM 80 CD GLN A 133 3.216 1.933 -4.568 1.00 0.00 C ATOM 81 OE1 GLN A 133 3.981 1.042 -4.197 1.00 0.00 O ATOM 82 NE2 GLN A 133 1.936 1.669 -4.779 1.00 0.00 N ATOM 0 H GLN A 133 3.801 5.567 -2.798 1.00 0.00 H new ATOM 0 HA GLN A 133 4.726 2.869 -2.243 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.279 4.804 -4.533 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.803 3.132 -4.496 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.901 4.059 -4.497 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.784 3.515 -5.909 1.00 0.00 H new ATOM 0 HE21 GLN A 133 1.306 2.410 -5.086 1.00 0.00 H new ATOM 0 HE22 GLN A 133 1.580 0.724 -4.634 1.00 0.00 H new ATOM 91 N ASP A 134 6.854 3.326 -1.064 1.00 0.00 N ATOM 92 CA ASP A 134 8.153 3.453 -0.342 1.00 0.00 C ATOM 93 C ASP A 134 8.860 2.054 -0.213 1.00 0.00 C ATOM 94 O ASP A 134 8.186 1.023 -0.341 1.00 0.00 O ATOM 95 CB ASP A 134 7.894 4.047 1.076 1.00 0.00 C ATOM 96 CG ASP A 134 7.448 5.517 1.091 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.301 6.411 0.900 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.241 5.780 1.289 1.00 0.00 O ATOM 0 H ASP A 134 6.281 2.554 -0.724 1.00 0.00 H new ATOM 0 HA ASP A 134 8.808 4.115 -0.908 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.131 3.446 1.572 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.806 3.953 1.665 1.00 0.00 H new ATOM 103 N PRO A 135 10.192 1.938 0.093 1.00 0.00 N ATOM 104 CA PRO A 135 10.863 0.628 0.357 1.00 0.00 C ATOM 105 C PRO A 135 10.258 -0.282 1.475 1.00 0.00 C ATOM 106 O PRO A 135 10.160 -1.495 1.272 1.00 0.00 O ATOM 107 CB PRO A 135 12.319 1.039 0.660 1.00 0.00 C ATOM 108 CG PRO A 135 12.513 2.380 -0.046 1.00 0.00 C ATOM 109 CD PRO A 135 11.150 3.063 0.068 1.00 0.00 C ATOM 0 HA PRO A 135 10.737 -0.028 -0.504 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.487 1.131 1.733 1.00 0.00 H new ATOM 0 HB3 PRO A 135 13.023 0.294 0.290 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.296 2.971 0.429 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.805 2.244 -1.087 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.080 3.668 0.972 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.964 3.728 -0.775 1.00 0.00 H new ATOM 117 N MET A 136 9.826 0.299 2.615 1.00 0.00 N ATOM 118 CA MET A 136 9.096 -0.441 3.688 1.00 0.00 C ATOM 119 C MET A 136 7.573 -0.713 3.397 1.00 0.00 C ATOM 120 O MET A 136 6.992 -1.589 4.045 1.00 0.00 O ATOM 121 CB MET A 136 9.301 0.370 4.999 1.00 0.00 C ATOM 122 CG MET A 136 8.921 -0.355 6.301 1.00 0.00 C ATOM 123 SD MET A 136 9.335 0.696 7.708 1.00 0.00 S ATOM 124 CE MET A 136 8.784 -0.346 9.074 1.00 0.00 C ATOM 0 H MET A 136 9.968 1.287 2.825 1.00 0.00 H new ATOM 0 HA MET A 136 9.510 -1.447 3.760 1.00 0.00 H new ATOM 0 HB2 MET A 136 10.349 0.664 5.062 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.716 1.287 4.932 1.00 0.00 H new ATOM 0 HG2 MET A 136 7.856 -0.586 6.305 1.00 0.00 H new ATOM 0 HG3 MET A 136 9.453 -1.304 6.372 1.00 0.00 H new ATOM 0 HE1 MET A 136 8.971 0.164 10.019 1.00 0.00 H new ATOM 0 HE2 MET A 136 7.717 -0.543 8.974 1.00 0.00 H new ATOM 0 HE3 MET A 136 9.331 -1.289 9.056 1.00 0.00 H new ATOM 134 N PHE A 137 6.938 -0.006 2.437 1.00 0.00 N ATOM 135 CA PHE A 137 5.511 -0.201 2.064 1.00 0.00 C ATOM 136 C PHE A 137 5.310 -1.519 1.253 1.00 0.00 C ATOM 137 O PHE A 137 6.073 -1.828 0.331 1.00 0.00 O ATOM 138 CB PHE A 137 5.067 1.054 1.255 1.00 0.00 C ATOM 139 CG PHE A 137 3.620 1.067 0.727 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.557 1.444 1.554 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.362 0.710 -0.602 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.255 1.457 1.059 1.00 0.00 C ATOM 143 CE2 PHE A 137 2.061 0.722 -1.092 1.00 0.00 C ATOM 144 CZ PHE A 137 1.008 1.091 -0.262 1.00 0.00 C ATOM 0 H PHE A 137 7.400 0.722 1.893 1.00 0.00 H new ATOM 0 HA PHE A 137 4.894 -0.305 2.956 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.205 1.931 1.887 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.739 1.165 0.404 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.746 1.726 2.579 1.00 0.00 H new ATOM 0 HD2 PHE A 137 4.178 0.424 -1.250 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.437 1.751 1.700 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.868 0.445 -2.118 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.003 1.094 -0.642 1.00 0.00 H new ATOM 154 N THR A 138 4.237 -2.248 1.607 1.00 0.00 N ATOM 155 CA THR A 138 3.831 -3.502 0.920 1.00 0.00 C ATOM 156 C THR A 138 2.467 -3.211 0.201 1.00 0.00 C ATOM 157 O THR A 138 1.461 -3.068 0.907 1.00 0.00 O ATOM 158 CB THR A 138 3.744 -4.668 1.954 1.00 0.00 C ATOM 159 OG1 THR A 138 5.012 -4.853 2.580 1.00 0.00 O ATOM 160 CG2 THR A 138 3.352 -6.023 1.335 1.00 0.00 C ATOM 0 H THR A 138 3.621 -1.990 2.378 1.00 0.00 H new ATOM 0 HA THR A 138 4.561 -3.818 0.174 1.00 0.00 H new ATOM 0 HB THR A 138 2.966 -4.373 2.658 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.953 -5.585 3.229 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.313 -6.782 2.116 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.374 -5.938 0.862 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.092 -6.309 0.588 1.00 0.00 H new ATOM 168 N PRO A 139 2.361 -3.150 -1.163 1.00 0.00 N ATOM 169 CA PRO A 139 1.062 -2.964 -1.879 1.00 0.00 C ATOM 170 C PRO A 139 -0.099 -3.983 -1.644 1.00 0.00 C ATOM 171 O PRO A 139 -1.261 -3.611 -1.818 1.00 0.00 O ATOM 172 CB PRO A 139 1.489 -2.946 -3.360 1.00 0.00 C ATOM 173 CG PRO A 139 2.938 -2.467 -3.354 1.00 0.00 C ATOM 174 CD PRO A 139 3.520 -3.065 -2.074 1.00 0.00 C ATOM 0 HA PRO A 139 0.588 -2.064 -1.489 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.404 -3.937 -3.806 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.856 -2.278 -3.944 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.476 -2.813 -4.237 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.999 -1.379 -3.350 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.959 -4.046 -2.255 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.308 -2.435 -1.661 1.00 0.00 H new ATOM 182 N LYS A 140 0.203 -5.237 -1.255 1.00 0.00 N ATOM 183 CA LYS A 140 -0.817 -6.274 -0.942 1.00 0.00 C ATOM 184 C LYS A 140 -1.529 -5.927 0.403 1.00 0.00 C ATOM 185 O LYS A 140 -0.906 -5.933 1.471 1.00 0.00 O ATOM 186 CB LYS A 140 -0.115 -7.658 -0.909 1.00 0.00 C ATOM 187 CG LYS A 140 -1.078 -8.867 -0.820 1.00 0.00 C ATOM 188 CD LYS A 140 -0.391 -10.248 -0.855 1.00 0.00 C ATOM 189 CE LYS A 140 0.417 -10.590 0.413 1.00 0.00 C ATOM 190 NZ LYS A 140 0.996 -11.943 0.334 1.00 0.00 N ATOM 0 H LYS A 140 1.162 -5.567 -1.147 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.593 -6.305 -1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.496 -7.762 -1.806 1.00 0.00 H new ATOM 0 HB3 LYS A 140 0.563 -7.687 -0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.654 -8.787 0.102 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.788 -8.809 -1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -1.151 -11.015 -1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.275 -10.287 -1.717 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.214 -9.859 0.546 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -0.229 -10.520 1.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 1.533 -12.142 1.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 0.233 -12.642 0.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 1.631 -12.001 -0.487 1.00 0.00 H new ATOM 204 N GLY A 141 -2.830 -5.605 0.307 1.00 0.00 N ATOM 205 CA GLY A 141 -3.643 -5.129 1.458 1.00 0.00 C ATOM 206 C GLY A 141 -3.950 -3.606 1.489 1.00 0.00 C ATOM 207 O GLY A 141 -4.982 -3.234 2.053 1.00 0.00 O ATOM 0 H GLY A 141 -3.355 -5.664 -0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.589 -5.671 1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.124 -5.394 2.379 1.00 0.00 H new ATOM 211 N CYS A 142 -3.100 -2.741 0.893 1.00 0.00 N ATOM 212 CA CYS A 142 -3.350 -1.277 0.789 1.00 0.00 C ATOM 213 C CYS A 142 -3.906 -0.939 -0.627 1.00 0.00 C ATOM 214 O CYS A 142 -5.049 -0.484 -0.730 1.00 0.00 O ATOM 215 CB CYS A 142 -2.065 -0.506 1.155 1.00 0.00 C ATOM 216 SG CYS A 142 -2.416 1.262 1.228 1.00 0.00 S ATOM 0 H CYS A 142 -2.220 -3.033 0.469 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.113 -0.961 1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.684 -0.851 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.289 -0.702 0.415 1.00 0.00 H new ATOM 221 N ASP A 143 -3.128 -1.188 -1.705 1.00 0.00 N ATOM 222 CA ASP A 143 -3.609 -1.083 -3.115 1.00 0.00 C ATOM 223 C ASP A 143 -4.635 -2.211 -3.469 1.00 0.00 C ATOM 224 O ASP A 143 -5.721 -1.897 -3.965 1.00 0.00 O ATOM 225 CB ASP A 143 -2.413 -1.126 -4.111 1.00 0.00 C ATOM 226 CG ASP A 143 -1.460 0.074 -4.043 1.00 0.00 C ATOM 227 OD1 ASP A 143 -0.525 0.052 -3.213 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.639 1.038 -4.820 1.00 0.00 O ATOM 0 H ASP A 143 -2.150 -1.467 -1.630 1.00 0.00 H new ATOM 0 HA ASP A 143 -4.119 -0.124 -3.207 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -1.840 -2.035 -3.926 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -2.808 -1.198 -5.124 1.00 0.00 H new ATOM 233 N ASN A 144 -4.304 -3.497 -3.205 1.00 0.00 N ATOM 234 CA ASN A 144 -5.207 -4.648 -3.452 1.00 0.00 C ATOM 235 C ASN A 144 -6.217 -4.776 -2.282 1.00 0.00 C ATOM 236 O ASN A 144 -7.426 -4.561 -2.516 1.00 0.00 O ATOM 237 CB ASN A 144 -4.327 -5.914 -3.642 1.00 0.00 C ATOM 238 CG ASN A 144 -5.086 -7.179 -4.090 1.00 0.00 C ATOM 239 OD1 ASN A 144 -5.576 -7.266 -5.215 1.00 0.00 O ATOM 240 ND2 ASN A 144 -5.194 -8.180 -3.228 1.00 0.00 N ATOM 241 OXT ASN A 144 -5.812 -5.085 -1.137 1.00 0.00 O ATOM 0 H ASN A 144 -3.401 -3.767 -2.814 1.00 0.00 H new ATOM 0 HA ASN A 144 -5.800 -4.510 -4.356 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.555 -5.693 -4.379 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -3.819 -6.128 -2.702 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -5.687 -9.032 -3.495 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -4.784 -8.098 -2.298 1.00 0.00 H new TER 248 ASN A 144