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= 0.274 USER MOD Single : A 132 THR OG1 : rot -77:sc= 0.373 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.0273 X(o=-0.027,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -10.359 0.766 3.288 1.00 0.00 C HETATM 2 O ACE A 127 -9.920 0.308 2.230 1.00 0.00 O HETATM 3 CH3 ACE A 127 -11.026 -0.154 4.310 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.477 -0.111 5.251 1.00 0.00 H new HETATM 0 H2 ACE A 127 -12.054 0.170 4.475 1.00 0.00 H new HETATM 0 H3 ACE A 127 -11.024 -1.177 3.934 1.00 0.00 H new ATOM 7 N ALA A 128 -10.291 2.062 3.634 1.00 0.00 N ATOM 8 CA ALA A 128 -9.677 3.099 2.766 1.00 0.00 C ATOM 9 C ALA A 128 -8.199 3.326 3.185 1.00 0.00 C ATOM 10 O ALA A 128 -7.912 4.025 4.164 1.00 0.00 O ATOM 11 CB ALA A 128 -10.513 4.390 2.869 1.00 0.00 C ATOM 0 H ALA A 128 -10.655 2.426 4.515 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.672 2.776 1.725 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.073 5.160 2.236 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.533 4.190 2.541 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.525 4.734 3.903 1.00 0.00 H new ATOM 17 N CYS A 129 -7.274 2.699 2.435 1.00 0.00 N ATOM 18 CA CYS A 129 -5.815 2.766 2.707 1.00 0.00 C ATOM 19 C CYS A 129 -5.110 3.707 1.690 1.00 0.00 C ATOM 20 O CYS A 129 -5.409 3.693 0.490 1.00 0.00 O ATOM 21 CB CYS A 129 -5.246 1.335 2.640 1.00 0.00 C ATOM 22 SG CYS A 129 -3.558 1.313 3.274 1.00 0.00 S ATOM 0 H CYS A 129 -7.511 2.130 1.622 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.635 3.181 3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.871 0.658 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.262 0.976 1.611 1.00 0.00 H new ATOM 27 N LYS A 130 -4.142 4.502 2.187 1.00 0.00 N ATOM 28 CA LYS A 130 -3.376 5.470 1.355 1.00 0.00 C ATOM 29 C LYS A 130 -2.355 4.736 0.435 1.00 0.00 C ATOM 30 O LYS A 130 -1.502 3.978 0.909 1.00 0.00 O ATOM 31 CB LYS A 130 -2.674 6.483 2.308 1.00 0.00 C ATOM 32 CG LYS A 130 -1.808 7.591 1.659 1.00 0.00 C ATOM 33 CD LYS A 130 -2.571 8.579 0.747 1.00 0.00 C ATOM 34 CE LYS A 130 -1.681 9.625 0.047 1.00 0.00 C ATOM 35 NZ LYS A 130 -1.127 10.636 0.969 1.00 0.00 N ATOM 0 H LYS A 130 -3.865 4.497 3.169 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.052 6.009 0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.443 6.966 2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.041 5.918 2.992 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -1.319 8.158 2.452 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -1.020 7.117 1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -3.108 8.011 -0.013 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -3.320 9.100 1.344 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -0.860 9.114 -0.456 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -2.263 10.128 -0.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -0.539 11.308 0.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -1.905 11.148 1.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -0.545 10.165 1.691 1.00 0.00 H new ATOM 49 N SER A 131 -2.450 5.007 -0.879 1.00 0.00 N ATOM 50 CA SER A 131 -1.537 4.431 -1.897 1.00 0.00 C ATOM 51 C SER A 131 -0.255 5.302 -2.016 1.00 0.00 C ATOM 52 O SER A 131 -0.269 6.397 -2.591 1.00 0.00 O ATOM 53 CB SER A 131 -2.279 4.294 -3.248 1.00 0.00 C ATOM 54 OG SER A 131 -2.795 5.534 -3.725 1.00 0.00 O ATOM 0 H SER A 131 -3.158 5.629 -1.270 1.00 0.00 H new ATOM 0 HA SER A 131 -1.224 3.433 -1.591 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.597 3.880 -3.991 1.00 0.00 H new ATOM 0 HB3 SER A 131 -3.098 3.584 -3.136 1.00 0.00 H new ATOM 0 HG SER A 131 -2.159 6.252 -3.524 1.00 0.00 H new ATOM 60 N THR A 132 0.845 4.794 -1.437 1.00 0.00 N ATOM 61 CA THR A 132 2.172 5.464 -1.469 1.00 0.00 C ATOM 62 C THR A 132 3.218 4.314 -1.450 1.00 0.00 C ATOM 63 O THR A 132 3.564 3.791 -0.388 1.00 0.00 O ATOM 64 CB THR A 132 2.311 6.539 -0.341 1.00 0.00 C ATOM 65 OG1 THR A 132 3.594 7.147 -0.445 1.00 0.00 O ATOM 66 CG2 THR A 132 2.131 6.071 1.120 1.00 0.00 C ATOM 0 H THR A 132 0.848 3.908 -0.932 1.00 0.00 H new ATOM 0 HA THR A 132 2.328 6.062 -2.367 1.00 0.00 H new ATOM 0 HB THR A 132 1.476 7.215 -0.523 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.273 6.544 -0.077 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.254 6.920 1.792 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.134 5.650 1.247 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.878 5.312 1.354 1.00 0.00 H new ATOM 74 N GLN A 133 3.708 3.916 -2.642 1.00 0.00 N ATOM 75 CA GLN A 133 4.596 2.729 -2.796 1.00 0.00 C ATOM 76 C GLN A 133 6.062 3.083 -2.412 1.00 0.00 C ATOM 77 O GLN A 133 6.782 3.763 -3.151 1.00 0.00 O ATOM 78 CB GLN A 133 4.496 2.157 -4.237 1.00 0.00 C ATOM 79 CG GLN A 133 3.115 1.538 -4.571 1.00 0.00 C ATOM 80 CD GLN A 133 3.064 0.887 -5.961 1.00 0.00 C ATOM 81 OE1 GLN A 133 2.855 1.557 -6.973 1.00 0.00 O ATOM 82 NE2 GLN A 133 3.240 -0.424 -6.044 1.00 0.00 N ATOM 0 H GLN A 133 3.507 4.397 -3.519 1.00 0.00 H new ATOM 0 HA GLN A 133 4.261 1.950 -2.110 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.708 2.954 -4.950 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.266 1.397 -4.370 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.867 0.790 -3.817 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.352 2.314 -4.512 1.00 0.00 H new ATOM 0 HE21 GLN A 133 3.413 -0.970 -5.200 1.00 0.00 H new ATOM 0 HE22 GLN A 133 3.203 -0.887 -6.952 1.00 0.00 H new ATOM 91 N ASP A 134 6.451 2.622 -1.212 1.00 0.00 N ATOM 92 CA ASP A 134 7.784 2.880 -0.596 1.00 0.00 C ATOM 93 C ASP A 134 8.482 1.530 -0.183 1.00 0.00 C ATOM 94 O ASP A 134 7.792 0.508 -0.068 1.00 0.00 O ATOM 95 CB ASP A 134 7.592 3.786 0.659 1.00 0.00 C ATOM 96 CG ASP A 134 7.120 5.218 0.364 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.932 6.038 -0.119 1.00 0.00 O ATOM 98 OD2 ASP A 134 5.932 5.524 0.611 1.00 0.00 O ATOM 0 H ASP A 134 5.845 2.049 -0.625 1.00 0.00 H new ATOM 0 HA ASP A 134 8.423 3.380 -1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.869 3.312 1.323 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.537 3.836 1.200 1.00 0.00 H new ATOM 103 N PRO A 135 9.821 1.459 0.104 1.00 0.00 N ATOM 104 CA PRO A 135 10.492 0.216 0.594 1.00 0.00 C ATOM 105 C PRO A 135 9.927 -0.460 1.886 1.00 0.00 C ATOM 106 O PRO A 135 9.808 -1.688 1.913 1.00 0.00 O ATOM 107 CB PRO A 135 11.961 0.655 0.758 1.00 0.00 C ATOM 108 CG PRO A 135 12.140 1.823 -0.210 1.00 0.00 C ATOM 109 CD PRO A 135 10.789 2.538 -0.184 1.00 0.00 C ATOM 0 HA PRO A 135 10.324 -0.591 -0.120 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.169 0.958 1.784 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.645 -0.161 0.522 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.947 2.484 0.107 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.388 1.475 -1.213 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.762 3.314 0.581 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.575 3.023 -1.137 1.00 0.00 H new ATOM 117 N MET A 136 9.549 0.326 2.916 1.00 0.00 N ATOM 118 CA MET A 136 8.846 -0.198 4.127 1.00 0.00 C ATOM 119 C MET A 136 7.313 -0.489 3.928 1.00 0.00 C ATOM 120 O MET A 136 6.746 -1.270 4.697 1.00 0.00 O ATOM 121 CB MET A 136 9.100 0.827 5.270 1.00 0.00 C ATOM 122 CG MET A 136 8.722 0.367 6.691 1.00 0.00 C ATOM 123 SD MET A 136 9.581 -1.161 7.143 1.00 0.00 S ATOM 124 CE MET A 136 11.210 -0.551 7.629 1.00 0.00 C ATOM 0 H MET A 136 9.716 1.332 2.941 1.00 0.00 H new ATOM 0 HA MET A 136 9.253 -1.180 4.368 1.00 0.00 H new ATOM 0 HB2 MET A 136 10.158 1.091 5.265 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.543 1.737 5.045 1.00 0.00 H new ATOM 0 HG2 MET A 136 8.970 1.151 7.407 1.00 0.00 H new ATOM 0 HG3 MET A 136 7.645 0.211 6.750 1.00 0.00 H new ATOM 0 HE1 MET A 136 11.838 -1.390 7.930 1.00 0.00 H new ATOM 0 HE2 MET A 136 11.672 -0.036 6.787 1.00 0.00 H new ATOM 0 HE3 MET A 136 11.105 0.141 8.464 1.00 0.00 H new ATOM 134 N PHE A 137 6.658 0.106 2.909 1.00 0.00 N ATOM 135 CA PHE A 137 5.228 -0.131 2.577 1.00 0.00 C ATOM 136 C PHE A 137 5.047 -1.490 1.835 1.00 0.00 C ATOM 137 O PHE A 137 5.861 -1.868 0.984 1.00 0.00 O ATOM 138 CB PHE A 137 4.773 1.077 1.708 1.00 0.00 C ATOM 139 CG PHE A 137 3.314 1.108 1.217 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.986 0.569 -0.034 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.327 1.764 1.959 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.698 0.707 -0.544 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.038 1.896 1.449 1.00 0.00 C ATOM 144 CZ PHE A 137 0.727 1.375 0.195 1.00 0.00 C ATOM 0 H PHE A 137 7.109 0.774 2.283 1.00 0.00 H new ATOM 0 HA PHE A 137 4.615 -0.202 3.476 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.951 1.986 2.282 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.421 1.121 0.832 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.737 0.044 -0.606 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.565 2.170 2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.453 0.296 -1.512 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.279 2.403 2.026 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.270 1.490 -0.204 1.00 0.00 H new ATOM 154 N THR A 138 3.943 -2.186 2.161 1.00 0.00 N ATOM 155 CA THR A 138 3.570 -3.475 1.521 1.00 0.00 C ATOM 156 C THR A 138 2.293 -3.208 0.648 1.00 0.00 C ATOM 157 O THR A 138 1.214 -3.056 1.234 1.00 0.00 O ATOM 158 CB THR A 138 3.353 -4.567 2.615 1.00 0.00 C ATOM 159 OG1 THR A 138 4.551 -4.737 3.369 1.00 0.00 O ATOM 160 CG2 THR A 138 2.983 -5.952 2.050 1.00 0.00 C ATOM 0 H THR A 138 3.281 -1.877 2.873 1.00 0.00 H new ATOM 0 HA THR A 138 4.360 -3.855 0.873 1.00 0.00 H new ATOM 0 HB THR A 138 2.521 -4.209 3.221 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.411 -5.422 4.056 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.849 -6.656 2.871 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.056 -5.877 1.481 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.782 -6.304 1.397 1.00 0.00 H new ATOM 168 N PRO A 139 2.339 -3.177 -0.720 1.00 0.00 N ATOM 169 CA PRO A 139 1.126 -3.018 -1.577 1.00 0.00 C ATOM 170 C PRO A 139 -0.014 -4.079 -1.479 1.00 0.00 C ATOM 171 O PRO A 139 -1.163 -3.744 -1.772 1.00 0.00 O ATOM 172 CB PRO A 139 1.713 -2.959 -3.001 1.00 0.00 C ATOM 173 CG PRO A 139 3.149 -2.471 -2.824 1.00 0.00 C ATOM 174 CD PRO A 139 3.589 -3.096 -1.502 1.00 0.00 C ATOM 0 HA PRO A 139 0.581 -2.137 -1.239 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.686 -3.938 -3.478 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.142 -2.280 -3.634 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.785 -2.792 -3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.200 -1.383 -2.788 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.032 -4.081 -1.652 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.337 -2.483 -0.999 1.00 0.00 H new ATOM 182 N LYS A 140 0.280 -5.327 -1.064 1.00 0.00 N ATOM 183 CA LYS A 140 -0.739 -6.397 -0.886 1.00 0.00 C ATOM 184 C LYS A 140 -1.632 -6.073 0.352 1.00 0.00 C ATOM 185 O LYS A 140 -1.178 -6.138 1.500 1.00 0.00 O ATOM 186 CB LYS A 140 -0.002 -7.759 -0.761 1.00 0.00 C ATOM 187 CG LYS A 140 -0.930 -8.997 -0.792 1.00 0.00 C ATOM 188 CD LYS A 140 -0.202 -10.356 -0.738 1.00 0.00 C ATOM 189 CE LYS A 140 0.453 -10.674 0.622 1.00 0.00 C ATOM 190 NZ LYS A 140 1.078 -12.008 0.619 1.00 0.00 N ATOM 0 H LYS A 140 1.229 -5.628 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.407 -6.454 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.721 -7.842 -1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 140 0.563 -7.768 0.171 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.620 -8.937 0.050 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.532 -8.959 -1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -0.914 -11.146 -0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.567 -10.374 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.205 -9.919 0.851 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -0.299 -10.624 1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 1.509 -12.191 1.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 0.355 -12.730 0.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 1.812 -12.046 -0.117 1.00 0.00 H new ATOM 204 N GLY A 141 -2.890 -5.690 0.074 1.00 0.00 N ATOM 205 CA GLY A 141 -3.842 -5.204 1.105 1.00 0.00 C ATOM 206 C GLY A 141 -4.036 -3.664 1.193 1.00 0.00 C ATOM 207 O GLY A 141 -5.095 -3.248 1.669 1.00 0.00 O ATOM 0 H GLY A 141 -3.281 -5.706 -0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.813 -5.661 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.505 -5.562 2.078 1.00 0.00 H new ATOM 211 N CYS A 142 -3.063 -2.831 0.757 1.00 0.00 N ATOM 212 CA CYS A 142 -3.181 -1.348 0.780 1.00 0.00 C ATOM 213 C CYS A 142 -3.351 -0.823 -0.675 1.00 0.00 C ATOM 214 O CYS A 142 -4.475 -0.462 -1.039 1.00 0.00 O ATOM 215 CB CYS A 142 -1.993 -0.744 1.559 1.00 0.00 C ATOM 216 SG CYS A 142 -2.270 1.023 1.775 1.00 0.00 S ATOM 0 H CYS A 142 -2.175 -3.163 0.380 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.073 -1.025 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.893 -1.231 2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.062 -0.916 1.019 1.00 0.00 H new ATOM 221 N ASP A 143 -2.282 -0.799 -1.505 1.00 0.00 N ATOM 222 CA ASP A 143 -2.375 -0.445 -2.949 1.00 0.00 C ATOM 223 C ASP A 143 -2.524 -1.769 -3.763 1.00 0.00 C ATOM 224 O ASP A 143 -1.540 -2.316 -4.274 1.00 0.00 O ATOM 225 CB ASP A 143 -1.123 0.400 -3.320 1.00 0.00 C ATOM 226 CG ASP A 143 -1.086 0.879 -4.779 1.00 0.00 C ATOM 227 OD1 ASP A 143 -2.000 1.620 -5.202 1.00 0.00 O ATOM 228 OD2 ASP A 143 -0.145 0.505 -5.512 1.00 0.00 O ATOM 0 H ASP A 143 -1.335 -1.022 -1.199 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.246 0.167 -3.185 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -1.080 1.270 -2.664 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -0.229 -0.192 -3.123 1.00 0.00 H new ATOM 233 N ASN A 144 -3.768 -2.279 -3.850 1.00 0.00 N ATOM 234 CA ASN A 144 -4.072 -3.583 -4.490 1.00 0.00 C ATOM 235 C ASN A 144 -5.191 -3.353 -5.529 1.00 0.00 C ATOM 236 O ASN A 144 -6.366 -3.143 -5.146 1.00 0.00 O ATOM 237 CB ASN A 144 -4.432 -4.610 -3.378 1.00 0.00 C ATOM 238 CG ASN A 144 -4.575 -6.067 -3.857 1.00 0.00 C ATOM 239 OD1 ASN A 144 -5.652 -6.499 -4.269 1.00 0.00 O ATOM 240 ND2 ASN A 144 -3.506 -6.849 -3.814 1.00 0.00 N ATOM 241 OXT ASN A 144 -4.891 -3.384 -6.743 1.00 0.00 O ATOM 0 H ASN A 144 -4.591 -1.803 -3.481 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.220 -4.000 -5.027 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.663 -4.571 -2.606 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.368 -4.304 -2.911 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -3.571 -7.819 -4.124 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -2.619 -6.481 -3.471 1.00 0.00 H new TER 248 ASN A 144