USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 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 Set 1.1: A 130 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.467) USER MOD Set 1.2: A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 131 SER OG : rot 36:sc= 0.268 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -11.614 1.538 1.833 1.00 0.00 C HETATM 2 O ACE A 127 -11.030 0.950 0.918 1.00 0.00 O HETATM 3 CH3 ACE A 127 -12.514 0.767 2.797 1.00 0.00 C HETATM 0 H1 ACE A 127 -12.137 0.877 3.814 1.00 0.00 H new HETATM 0 H2 ACE A 127 -13.529 1.162 2.742 1.00 0.00 H new HETATM 0 H3 ACE A 127 -12.520 -0.288 2.524 1.00 0.00 H new ATOM 7 N ALA A 128 -11.514 2.857 2.064 1.00 0.00 N ATOM 8 CA ALA A 128 -10.683 3.763 1.230 1.00 0.00 C ATOM 9 C ALA A 128 -9.296 3.965 1.900 1.00 0.00 C ATOM 10 O ALA A 128 -9.142 4.777 2.820 1.00 0.00 O ATOM 11 CB ALA A 128 -11.438 5.095 1.043 1.00 0.00 C ATOM 0 H ALA A 128 -12.000 3.330 2.826 1.00 0.00 H new ATOM 0 HA ALA A 128 -10.507 3.330 0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.839 5.770 0.432 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -12.391 4.907 0.548 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -11.619 5.551 2.017 1.00 0.00 H new ATOM 17 N CYS A 129 -8.303 3.187 1.432 1.00 0.00 N ATOM 18 CA CYS A 129 -6.918 3.207 1.973 1.00 0.00 C ATOM 19 C CYS A 129 -5.944 3.874 0.959 1.00 0.00 C ATOM 20 O CYS A 129 -6.096 3.745 -0.262 1.00 0.00 O ATOM 21 CB CYS A 129 -6.517 1.754 2.298 1.00 0.00 C ATOM 22 SG CYS A 129 -5.065 1.729 3.367 1.00 0.00 S ATOM 0 H CYS A 129 -8.431 2.524 0.668 1.00 0.00 H new ATOM 0 HA CYS A 129 -6.867 3.804 2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -7.346 1.242 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -6.307 1.213 1.376 1.00 0.00 H new ATOM 27 N LYS A 130 -4.922 4.574 1.488 1.00 0.00 N ATOM 28 CA LYS A 130 -3.961 5.362 0.669 1.00 0.00 C ATOM 29 C LYS A 130 -3.015 4.467 -0.192 1.00 0.00 C ATOM 30 O LYS A 130 -2.476 3.459 0.279 1.00 0.00 O ATOM 31 CB LYS A 130 -3.157 6.276 1.637 1.00 0.00 C ATOM 32 CG LYS A 130 -2.375 7.419 0.947 1.00 0.00 C ATOM 33 CD LYS A 130 -1.681 8.414 1.904 1.00 0.00 C ATOM 34 CE LYS A 130 -0.315 7.983 2.477 1.00 0.00 C ATOM 35 NZ LYS A 130 -0.402 6.966 3.542 1.00 0.00 N ATOM 0 H LYS A 130 -4.734 4.614 2.490 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.516 5.961 -0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.846 6.711 2.361 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.454 5.660 2.197 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -1.620 6.979 0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -3.062 7.974 0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -1.546 9.358 1.375 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.354 8.610 2.739 1.00 0.00 H new ATOM 0 HE2 LYS A 130 0.300 7.593 1.666 1.00 0.00 H new ATOM 0 HE3 LYS A 130 0.196 8.862 2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.469 6.984 4.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -1.219 7.172 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -0.517 6.025 3.115 1.00 0.00 H new ATOM 49 N SER A 131 -2.817 4.885 -1.458 1.00 0.00 N ATOM 50 CA SER A 131 -1.913 4.197 -2.414 1.00 0.00 C ATOM 51 C SER A 131 -0.455 4.680 -2.181 1.00 0.00 C ATOM 52 O SER A 131 -0.086 5.807 -2.531 1.00 0.00 O ATOM 53 CB SER A 131 -2.395 4.435 -3.866 1.00 0.00 C ATOM 54 OG SER A 131 -2.440 5.817 -4.212 1.00 0.00 O ATOM 0 H SER A 131 -3.276 5.707 -1.850 1.00 0.00 H new ATOM 0 HA SER A 131 -1.934 3.120 -2.247 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.730 3.914 -4.555 1.00 0.00 H new ATOM 0 HB3 SER A 131 -3.387 4.001 -3.991 1.00 0.00 H new ATOM 0 HG SER A 131 -1.693 6.286 -3.784 1.00 0.00 H new ATOM 60 N THR A 132 0.344 3.807 -1.549 1.00 0.00 N ATOM 61 CA THR A 132 1.743 4.110 -1.153 1.00 0.00 C ATOM 62 C THR A 132 2.629 3.003 -1.789 1.00 0.00 C ATOM 63 O THR A 132 2.672 1.869 -1.302 1.00 0.00 O ATOM 64 CB THR A 132 1.822 4.178 0.403 1.00 0.00 C ATOM 65 OG1 THR A 132 0.945 5.189 0.891 1.00 0.00 O ATOM 66 CG2 THR A 132 3.221 4.505 0.951 1.00 0.00 C ATOM 0 H THR A 132 0.045 2.866 -1.294 1.00 0.00 H new ATOM 0 HA THR A 132 2.099 5.077 -1.510 1.00 0.00 H new ATOM 0 HB THR A 132 1.545 3.180 0.742 1.00 0.00 H new ATOM 0 HG1 THR A 132 0.999 5.225 1.869 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.188 4.533 2.040 1.00 0.00 H new ATOM 0 HG22 THR A 132 3.926 3.739 0.629 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.542 5.475 0.573 1.00 0.00 H new ATOM 74 N GLN A 133 3.333 3.351 -2.883 1.00 0.00 N ATOM 75 CA GLN A 133 4.247 2.411 -3.593 1.00 0.00 C ATOM 76 C GLN A 133 5.700 2.683 -3.104 1.00 0.00 C ATOM 77 O GLN A 133 6.437 3.475 -3.703 1.00 0.00 O ATOM 78 CB GLN A 133 4.097 2.579 -5.133 1.00 0.00 C ATOM 79 CG GLN A 133 2.740 2.101 -5.704 1.00 0.00 C ATOM 80 CD GLN A 133 2.614 2.293 -7.222 1.00 0.00 C ATOM 81 OE1 GLN A 133 3.059 1.459 -8.011 1.00 0.00 O ATOM 82 NE2 GLN A 133 2.003 3.382 -7.665 1.00 0.00 N ATOM 0 H GLN A 133 3.291 4.280 -3.303 1.00 0.00 H new ATOM 0 HA GLN A 133 3.993 1.375 -3.367 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.232 3.631 -5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.898 2.027 -5.625 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.606 1.046 -5.467 1.00 0.00 H new ATOM 0 HG3 GLN A 133 1.935 2.644 -5.209 1.00 0.00 H new ATOM 0 HE21 GLN A 133 1.638 4.067 -7.003 1.00 0.00 H new ATOM 0 HE22 GLN A 133 1.898 3.535 -8.668 1.00 0.00 H new ATOM 91 N ASP A 134 6.079 2.047 -1.976 1.00 0.00 N ATOM 92 CA ASP A 134 7.411 2.239 -1.331 1.00 0.00 C ATOM 93 C ASP A 134 8.010 0.863 -0.878 1.00 0.00 C ATOM 94 O ASP A 134 7.243 0.019 -0.398 1.00 0.00 O ATOM 95 CB ASP A 134 7.293 3.182 -0.098 1.00 0.00 C ATOM 96 CG ASP A 134 7.119 4.666 -0.456 1.00 0.00 C ATOM 97 OD1 ASP A 134 5.973 5.101 -0.705 1.00 0.00 O ATOM 98 OD2 ASP A 134 8.131 5.400 -0.500 1.00 0.00 O ATOM 0 H ASP A 134 5.479 1.387 -1.482 1.00 0.00 H new ATOM 0 HA ASP A 134 8.075 2.693 -2.066 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.445 2.864 0.509 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.185 3.070 0.518 1.00 0.00 H new ATOM 103 N PRO A 135 9.357 0.602 -0.931 1.00 0.00 N ATOM 104 CA PRO A 135 9.977 -0.652 -0.404 1.00 0.00 C ATOM 105 C PRO A 135 9.719 -1.035 1.087 1.00 0.00 C ATOM 106 O PRO A 135 9.521 -2.220 1.372 1.00 0.00 O ATOM 107 CB PRO A 135 11.480 -0.445 -0.684 1.00 0.00 C ATOM 108 CG PRO A 135 11.542 0.532 -1.854 1.00 0.00 C ATOM 109 CD PRO A 135 10.339 1.450 -1.639 1.00 0.00 C ATOM 0 HA PRO A 135 9.514 -1.506 -0.898 1.00 0.00 H new ATOM 0 HB2 PRO A 135 11.991 -0.043 0.191 1.00 0.00 H new ATOM 0 HB3 PRO A 135 11.967 -1.388 -0.933 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.476 1.093 -1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 135 11.481 0.013 -2.810 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.607 2.326 -1.049 1.00 0.00 H new ATOM 0 HD3 PRO A 135 9.941 1.814 -2.586 1.00 0.00 H new ATOM 117 N MET A 136 9.689 -0.053 2.014 1.00 0.00 N ATOM 118 CA MET A 136 9.326 -0.296 3.443 1.00 0.00 C ATOM 119 C MET A 136 7.791 -0.507 3.705 1.00 0.00 C ATOM 120 O MET A 136 7.439 -1.121 4.717 1.00 0.00 O ATOM 121 CB MET A 136 9.897 0.898 4.261 1.00 0.00 C ATOM 122 CG MET A 136 9.901 0.729 5.793 1.00 0.00 C ATOM 123 SD MET A 136 10.823 -0.747 6.293 1.00 0.00 S ATOM 124 CE MET A 136 12.533 -0.168 6.221 1.00 0.00 C ATOM 0 H MET A 136 9.911 0.920 1.806 1.00 0.00 H new ATOM 0 HA MET A 136 9.763 -1.244 3.757 1.00 0.00 H new ATOM 0 HB2 MET A 136 10.920 1.080 3.933 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.320 1.789 4.016 1.00 0.00 H new ATOM 0 HG2 MET A 136 10.344 1.611 6.257 1.00 0.00 H new ATOM 0 HG3 MET A 136 8.875 0.659 6.155 1.00 0.00 H new ATOM 0 HE1 MET A 136 13.204 -0.979 6.505 1.00 0.00 H new ATOM 0 HE2 MET A 136 12.765 0.156 5.206 1.00 0.00 H new ATOM 0 HE3 MET A 136 12.663 0.668 6.908 1.00 0.00 H new ATOM 134 N PHE A 137 6.898 -0.044 2.805 1.00 0.00 N ATOM 135 CA PHE A 137 5.435 -0.294 2.885 1.00 0.00 C ATOM 136 C PHE A 137 5.101 -1.702 2.298 1.00 0.00 C ATOM 137 O PHE A 137 5.719 -2.145 1.323 1.00 0.00 O ATOM 138 CB PHE A 137 4.718 0.848 2.104 1.00 0.00 C ATOM 139 CG PHE A 137 3.186 0.903 2.260 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.610 1.594 3.332 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.354 0.273 1.326 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.224 1.658 3.464 1.00 0.00 C ATOM 143 CE2 PHE A 137 0.970 0.340 1.460 1.00 0.00 C ATOM 144 CZ PHE A 137 0.407 1.031 2.527 1.00 0.00 C ATOM 0 H PHE A 137 7.168 0.517 1.997 1.00 0.00 H new ATOM 0 HA PHE A 137 5.090 -0.293 3.919 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.133 1.802 2.430 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.954 0.743 1.045 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.242 2.080 4.060 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.788 -0.267 0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.784 2.193 4.292 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.333 -0.145 0.735 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.667 1.082 2.629 1.00 0.00 H new ATOM 154 N THR A 138 4.102 -2.374 2.900 1.00 0.00 N ATOM 155 CA THR A 138 3.587 -3.685 2.415 1.00 0.00 C ATOM 156 C THR A 138 2.234 -3.395 1.671 1.00 0.00 C ATOM 157 O THR A 138 1.253 -3.092 2.362 1.00 0.00 O ATOM 158 CB THR A 138 3.433 -4.679 3.607 1.00 0.00 C ATOM 159 OG1 THR A 138 4.693 -4.862 4.247 1.00 0.00 O ATOM 160 CG2 THR A 138 2.939 -6.078 3.189 1.00 0.00 C ATOM 0 H THR A 138 3.625 -2.032 3.734 1.00 0.00 H new ATOM 0 HA THR A 138 4.278 -4.166 1.722 1.00 0.00 H new ATOM 0 HB THR A 138 2.689 -4.231 4.266 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.592 -5.486 4.996 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.857 -6.713 4.071 1.00 0.00 H new ATOM 0 HG22 THR A 138 1.963 -5.992 2.711 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.648 -6.520 2.489 1.00 0.00 H new ATOM 168 N PRO A 139 2.107 -3.487 0.311 1.00 0.00 N ATOM 169 CA PRO A 139 0.832 -3.194 -0.411 1.00 0.00 C ATOM 170 C PRO A 139 -0.433 -4.078 -0.189 1.00 0.00 C ATOM 171 O PRO A 139 -1.517 -3.672 -0.616 1.00 0.00 O ATOM 172 CB PRO A 139 1.265 -3.259 -1.891 1.00 0.00 C ATOM 173 CG PRO A 139 2.758 -2.961 -1.899 1.00 0.00 C ATOM 174 CD PRO A 139 3.249 -3.623 -0.617 1.00 0.00 C ATOM 0 HA PRO A 139 0.454 -2.249 -0.020 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.060 -4.242 -2.316 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.718 -2.532 -2.491 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.247 -3.376 -2.780 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.955 -1.889 -1.900 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.508 -4.669 -0.781 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.141 -3.131 -0.229 1.00 0.00 H new ATOM 182 N LYS A 140 -0.312 -5.250 0.463 1.00 0.00 N ATOM 183 CA LYS A 140 -1.414 -6.241 0.613 1.00 0.00 C ATOM 184 C LYS A 140 -2.594 -5.693 1.472 1.00 0.00 C ATOM 185 O LYS A 140 -2.458 -5.487 2.683 1.00 0.00 O ATOM 186 CB LYS A 140 -0.854 -7.542 1.255 1.00 0.00 C ATOM 187 CG LYS A 140 0.202 -8.303 0.417 1.00 0.00 C ATOM 188 CD LYS A 140 0.762 -9.550 1.134 1.00 0.00 C ATOM 189 CE LYS A 140 1.865 -10.296 0.357 1.00 0.00 C ATOM 190 NZ LYS A 140 3.144 -9.560 0.305 1.00 0.00 N ATOM 0 H LYS A 140 0.557 -5.545 0.907 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.809 -6.449 -0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.412 -7.289 2.219 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.688 -8.215 1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -0.244 -8.606 -0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 140 1.024 -7.628 0.180 1.00 0.00 H new ATOM 0 HD2 LYS A 140 1.159 -9.248 2.103 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -0.059 -10.241 1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 140 2.032 -11.268 0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 140 1.520 -10.483 -0.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 3.842 -10.115 -0.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 2.998 -8.643 -0.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 3.494 -9.404 1.272 1.00 0.00 H new ATOM 204 N GLY A 141 -3.736 -5.447 0.805 1.00 0.00 N ATOM 205 CA GLY A 141 -4.947 -4.874 1.447 1.00 0.00 C ATOM 206 C GLY A 141 -5.138 -3.335 1.365 1.00 0.00 C ATOM 207 O GLY A 141 -6.281 -2.891 1.507 1.00 0.00 O ATOM 0 H GLY A 141 -3.852 -5.637 -0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -5.821 -5.346 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -4.936 -5.157 2.500 1.00 0.00 H new ATOM 211 N CYS A 142 -4.070 -2.534 1.161 1.00 0.00 N ATOM 212 CA CYS A 142 -4.152 -1.049 1.134 1.00 0.00 C ATOM 213 C CYS A 142 -3.866 -0.482 -0.287 1.00 0.00 C ATOM 214 O CYS A 142 -4.777 0.078 -0.904 1.00 0.00 O ATOM 215 CB CYS A 142 -3.215 -0.478 2.222 1.00 0.00 C ATOM 216 SG CYS A 142 -3.424 1.310 2.309 1.00 0.00 S ATOM 0 H CYS A 142 -3.127 -2.893 1.010 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.169 -0.731 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.442 -0.930 3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -2.178 -0.724 1.991 1.00 0.00 H new ATOM 221 N ASP A 143 -2.623 -0.615 -0.795 1.00 0.00 N ATOM 222 CA ASP A 143 -2.211 -0.093 -2.126 1.00 0.00 C ATOM 223 C ASP A 143 -2.595 -1.099 -3.258 1.00 0.00 C ATOM 224 O ASP A 143 -3.509 -0.798 -4.031 1.00 0.00 O ATOM 225 CB ASP A 143 -0.702 0.276 -2.007 1.00 0.00 C ATOM 226 CG ASP A 143 0.015 0.709 -3.293 1.00 0.00 C ATOM 227 OD1 ASP A 143 -0.524 1.540 -4.057 1.00 0.00 O ATOM 228 OD2 ASP A 143 1.138 0.216 -3.536 1.00 0.00 O ATOM 0 H ASP A 143 -1.870 -1.088 -0.296 1.00 0.00 H new ATOM 0 HA ASP A 143 -2.743 0.812 -2.420 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.607 1.082 -1.279 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -0.174 -0.586 -1.599 1.00 0.00 H new ATOM 233 N ASN A 144 -1.910 -2.256 -3.356 1.00 0.00 N ATOM 234 CA ASN A 144 -2.167 -3.278 -4.402 1.00 0.00 C ATOM 235 C ASN A 144 -2.495 -4.601 -3.676 1.00 0.00 C ATOM 236 O ASN A 144 -1.573 -5.300 -3.195 1.00 0.00 O ATOM 237 CB ASN A 144 -0.954 -3.415 -5.366 1.00 0.00 C ATOM 238 CG ASN A 144 -0.687 -2.191 -6.270 1.00 0.00 C ATOM 239 OD1 ASN A 144 -1.550 -1.754 -7.030 1.00 0.00 O ATOM 240 ND2 ASN A 144 0.507 -1.619 -6.213 1.00 0.00 N ATOM 241 OXT ASN A 144 -3.696 -4.940 -3.575 1.00 0.00 O ATOM 0 H ASN A 144 -1.161 -2.513 -2.713 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.008 -2.987 -5.032 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -0.060 -3.610 -4.773 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -1.112 -4.287 -6.001 1.00 0.00 H new ATOM 0 HD21 ASN A 144 0.714 -0.812 -6.801 1.00 0.00 H new ATOM 0 HD22 ASN A 144 1.219 -1.986 -5.581 1.00 0.00 H new TER 248 ASN A 144