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 30:sc= 0.295 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 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=-0.00421 K(o=-0.0042,f=-0.54) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -8.364 -0.842 -1.032 1.00 0.00 C HETATM 2 O ACE A 127 -7.531 -0.431 -1.846 1.00 0.00 O HETATM 3 CH3 ACE A 127 -8.378 -2.314 -0.624 1.00 0.00 C HETATM 0 H1 ACE A 127 -8.217 -2.395 0.451 1.00 0.00 H new HETATM 0 H2 ACE A 127 -9.342 -2.754 -0.881 1.00 0.00 H new HETATM 0 H3 ACE A 127 -7.585 -2.845 -1.151 1.00 0.00 H new ATOM 7 N ALA A 128 -9.290 -0.065 -0.443 1.00 0.00 N ATOM 8 CA ALA A 128 -9.405 1.396 -0.702 1.00 0.00 C ATOM 9 C ALA A 128 -8.430 2.172 0.227 1.00 0.00 C ATOM 10 O ALA A 128 -8.708 2.396 1.411 1.00 0.00 O ATOM 11 CB ALA A 128 -10.871 1.823 -0.490 1.00 0.00 C ATOM 0 H ALA A 128 -9.978 -0.420 0.221 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.126 1.628 -1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.969 2.892 -0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.513 1.274 -1.179 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -11.169 1.605 0.536 1.00 0.00 H new ATOM 17 N CYS A 129 -7.260 2.522 -0.335 1.00 0.00 N ATOM 18 CA CYS A 129 -6.134 3.137 0.415 1.00 0.00 C ATOM 19 C CYS A 129 -5.495 4.301 -0.391 1.00 0.00 C ATOM 20 O CYS A 129 -5.541 4.335 -1.627 1.00 0.00 O ATOM 21 CB CYS A 129 -5.114 2.006 0.666 1.00 0.00 C ATOM 22 SG CYS A 129 -3.850 2.456 1.868 1.00 0.00 S ATOM 0 H CYS A 129 -7.061 2.389 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 129 -6.477 3.570 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.642 1.119 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.634 1.741 -0.276 1.00 0.00 H new ATOM 27 N LYS A 130 -4.841 5.234 0.326 1.00 0.00 N ATOM 28 CA LYS A 130 -4.092 6.360 -0.303 1.00 0.00 C ATOM 29 C LYS A 130 -2.792 5.885 -1.033 1.00 0.00 C ATOM 30 O LYS A 130 -2.274 4.792 -0.775 1.00 0.00 O ATOM 31 CB LYS A 130 -3.813 7.452 0.772 1.00 0.00 C ATOM 32 CG LYS A 130 -2.792 7.112 1.885 1.00 0.00 C ATOM 33 CD LYS A 130 -2.503 8.297 2.828 1.00 0.00 C ATOM 34 CE LYS A 130 -1.351 8.051 3.820 1.00 0.00 C ATOM 35 NZ LYS A 130 -1.686 7.080 4.880 1.00 0.00 N ATOM 0 H LYS A 130 -4.811 5.238 1.346 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.710 6.795 -1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.466 8.349 0.259 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -4.760 7.704 1.249 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -3.169 6.274 2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -1.859 6.786 1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.268 9.175 2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -3.408 8.528 3.390 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -0.480 7.693 3.272 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -1.070 8.998 4.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -0.869 6.961 5.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -2.499 7.430 5.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -1.927 6.165 4.449 1.00 0.00 H new ATOM 49 N SER A 131 -2.268 6.736 -1.938 1.00 0.00 N ATOM 50 CA SER A 131 -1.051 6.424 -2.735 1.00 0.00 C ATOM 51 C SER A 131 0.224 6.551 -1.853 1.00 0.00 C ATOM 52 O SER A 131 0.654 7.652 -1.493 1.00 0.00 O ATOM 53 CB SER A 131 -0.993 7.331 -3.988 1.00 0.00 C ATOM 54 OG SER A 131 -0.939 8.718 -3.661 1.00 0.00 O ATOM 0 H SER A 131 -2.668 7.652 -2.140 1.00 0.00 H new ATOM 0 HA SER A 131 -1.097 5.391 -3.080 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.118 7.068 -4.582 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.869 7.142 -4.609 1.00 0.00 H new ATOM 0 HG SER A 131 -0.489 8.833 -2.798 1.00 0.00 H new ATOM 60 N THR A 132 0.782 5.385 -1.489 1.00 0.00 N ATOM 61 CA THR A 132 1.960 5.283 -0.592 1.00 0.00 C ATOM 62 C THR A 132 2.951 4.331 -1.316 1.00 0.00 C ATOM 63 O THR A 132 2.780 3.109 -1.294 1.00 0.00 O ATOM 64 CB THR A 132 1.501 4.787 0.816 1.00 0.00 C ATOM 65 OG1 THR A 132 0.575 5.713 1.377 1.00 0.00 O ATOM 66 CG2 THR A 132 2.646 4.642 1.833 1.00 0.00 C ATOM 0 H THR A 132 0.433 4.480 -1.806 1.00 0.00 H new ATOM 0 HA THR A 132 2.457 6.235 -0.405 1.00 0.00 H new ATOM 0 HB THR A 132 1.064 3.804 0.643 1.00 0.00 H new ATOM 0 HG1 THR A 132 0.289 5.396 2.259 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.245 4.294 2.785 1.00 0.00 H new ATOM 0 HG22 THR A 132 3.374 3.922 1.461 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.131 5.608 1.975 1.00 0.00 H new ATOM 74 N GLN A 133 3.968 4.916 -1.976 1.00 0.00 N ATOM 75 CA GLN A 133 4.988 4.149 -2.744 1.00 0.00 C ATOM 76 C GLN A 133 6.359 4.376 -2.052 1.00 0.00 C ATOM 77 O GLN A 133 7.057 5.359 -2.325 1.00 0.00 O ATOM 78 CB GLN A 133 4.992 4.587 -4.237 1.00 0.00 C ATOM 79 CG GLN A 133 3.712 4.200 -5.018 1.00 0.00 C ATOM 80 CD GLN A 133 3.756 4.624 -6.494 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.311 3.926 -7.343 1.00 0.00 O ATOM 82 NE2 GLN A 133 3.176 5.766 -6.834 1.00 0.00 N ATOM 0 H GLN A 133 4.112 5.925 -1.997 1.00 0.00 H new ATOM 0 HA GLN A 133 4.761 3.083 -2.746 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.120 5.668 -4.286 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.854 4.141 -4.732 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.571 3.121 -4.960 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.848 4.661 -4.539 1.00 0.00 H new ATOM 0 HE21 GLN A 133 2.719 6.337 -6.123 1.00 0.00 H new ATOM 0 HE22 GLN A 133 3.187 6.074 -7.806 1.00 0.00 H new ATOM 91 N ASP A 134 6.706 3.466 -1.123 1.00 0.00 N ATOM 92 CA ASP A 134 7.958 3.548 -0.313 1.00 0.00 C ATOM 93 C ASP A 134 8.788 2.219 -0.413 1.00 0.00 C ATOM 94 O ASP A 134 8.196 1.165 -0.678 1.00 0.00 O ATOM 95 CB ASP A 134 7.602 3.831 1.177 1.00 0.00 C ATOM 96 CG ASP A 134 7.069 5.247 1.443 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.882 6.164 1.692 1.00 0.00 O ATOM 98 OD2 ASP A 134 5.835 5.447 1.395 1.00 0.00 O ATOM 0 H ASP A 134 6.134 2.650 -0.905 1.00 0.00 H new ATOM 0 HA ASP A 134 8.566 4.361 -0.709 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.855 3.107 1.503 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.490 3.669 1.787 1.00 0.00 H new ATOM 103 N PRO A 135 10.135 2.185 -0.158 1.00 0.00 N ATOM 104 CA PRO A 135 10.934 0.922 -0.113 1.00 0.00 C ATOM 105 C PRO A 135 10.435 -0.216 0.837 1.00 0.00 C ATOM 106 O PRO A 135 10.454 -1.382 0.432 1.00 0.00 O ATOM 107 CB PRO A 135 12.343 1.417 0.275 1.00 0.00 C ATOM 108 CG PRO A 135 12.404 2.867 -0.200 1.00 0.00 C ATOM 109 CD PRO A 135 10.981 3.386 0.002 1.00 0.00 C ATOM 0 HA PRO A 135 10.865 0.414 -1.075 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.502 1.348 1.351 1.00 0.00 H new ATOM 0 HB3 PRO A 135 13.117 0.814 -0.200 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.125 3.446 0.378 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.707 2.932 -1.245 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.856 3.834 0.988 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.728 4.153 -0.731 1.00 0.00 H new ATOM 117 N MET A 136 9.973 0.121 2.061 1.00 0.00 N ATOM 118 CA MET A 136 9.384 -0.865 3.018 1.00 0.00 C ATOM 119 C MET A 136 7.813 -0.987 2.954 1.00 0.00 C ATOM 120 O MET A 136 7.208 -1.497 3.903 1.00 0.00 O ATOM 121 CB MET A 136 9.864 -0.484 4.451 1.00 0.00 C ATOM 122 CG MET A 136 11.377 -0.603 4.720 1.00 0.00 C ATOM 123 SD MET A 136 11.927 -2.303 4.455 1.00 0.00 S ATOM 124 CE MET A 136 13.699 -2.128 4.737 1.00 0.00 C ATOM 0 H MET A 136 9.994 1.076 2.420 1.00 0.00 H new ATOM 0 HA MET A 136 9.737 -1.856 2.732 1.00 0.00 H new ATOM 0 HB2 MET A 136 9.561 0.544 4.651 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.339 -1.116 5.167 1.00 0.00 H new ATOM 0 HG2 MET A 136 11.925 0.071 4.061 1.00 0.00 H new ATOM 0 HG3 MET A 136 11.597 -0.297 5.743 1.00 0.00 H new ATOM 0 HE1 MET A 136 14.185 -3.095 4.610 1.00 0.00 H new ATOM 0 HE2 MET A 136 14.113 -1.418 4.021 1.00 0.00 H new ATOM 0 HE3 MET A 136 13.872 -1.765 5.750 1.00 0.00 H new ATOM 134 N PHE A 137 7.145 -0.592 1.844 1.00 0.00 N ATOM 135 CA PHE A 137 5.670 -0.697 1.685 1.00 0.00 C ATOM 136 C PHE A 137 5.233 -2.160 1.360 1.00 0.00 C ATOM 137 O PHE A 137 5.875 -2.863 0.572 1.00 0.00 O ATOM 138 CB PHE A 137 5.234 0.296 0.565 1.00 0.00 C ATOM 139 CG PHE A 137 3.722 0.368 0.273 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.840 0.904 1.219 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.210 -0.157 -0.920 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.469 0.902 0.980 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.839 -0.149 -1.159 1.00 0.00 C ATOM 144 CZ PHE A 137 0.970 0.375 -0.207 1.00 0.00 C ATOM 0 H PHE A 137 7.612 -0.191 1.031 1.00 0.00 H new ATOM 0 HA PHE A 137 5.177 -0.435 2.621 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.579 1.293 0.838 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.749 0.022 -0.356 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.225 1.321 2.138 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.882 -0.570 -1.658 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.792 1.310 1.716 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.450 -0.549 -2.083 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.094 0.373 -0.390 1.00 0.00 H new ATOM 154 N THR A 138 4.100 -2.565 1.963 1.00 0.00 N ATOM 155 CA THR A 138 3.468 -3.887 1.718 1.00 0.00 C ATOM 156 C THR A 138 2.117 -3.614 0.967 1.00 0.00 C ATOM 157 O THR A 138 1.173 -3.153 1.621 1.00 0.00 O ATOM 158 CB THR A 138 3.281 -4.648 3.068 1.00 0.00 C ATOM 159 OG1 THR A 138 4.546 -4.828 3.700 1.00 0.00 O ATOM 160 CG2 THR A 138 2.659 -6.049 2.911 1.00 0.00 C ATOM 0 H THR A 138 3.592 -1.989 2.635 1.00 0.00 H new ATOM 0 HA THR A 138 4.091 -4.533 1.100 1.00 0.00 H new ATOM 0 HB THR A 138 2.602 -4.031 3.657 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.423 -5.304 4.548 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.561 -6.515 3.891 1.00 0.00 H new ATOM 0 HG22 THR A 138 1.675 -5.961 2.451 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.301 -6.663 2.280 1.00 0.00 H new ATOM 168 N PRO A 139 1.953 -3.900 -0.363 1.00 0.00 N ATOM 169 CA PRO A 139 0.651 -3.754 -1.084 1.00 0.00 C ATOM 170 C PRO A 139 -0.596 -4.521 -0.542 1.00 0.00 C ATOM 171 O PRO A 139 -1.717 -4.017 -0.662 1.00 0.00 O ATOM 172 CB PRO A 139 1.009 -4.190 -2.520 1.00 0.00 C ATOM 173 CG PRO A 139 2.504 -3.915 -2.661 1.00 0.00 C ATOM 174 CD PRO A 139 3.066 -4.225 -1.276 1.00 0.00 C ATOM 0 HA PRO A 139 0.294 -2.731 -0.965 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.786 -5.245 -2.678 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.434 -3.629 -3.257 1.00 0.00 H new ATOM 0 HG2 PRO A 139 2.956 -4.546 -3.426 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.695 -2.881 -2.947 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.362 -5.270 -1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.949 -3.624 -1.059 1.00 0.00 H new ATOM 182 N LYS A 140 -0.394 -5.712 0.056 1.00 0.00 N ATOM 183 CA LYS A 140 -1.471 -6.520 0.684 1.00 0.00 C ATOM 184 C LYS A 140 -1.950 -5.827 1.997 1.00 0.00 C ATOM 185 O LYS A 140 -1.189 -5.699 2.963 1.00 0.00 O ATOM 186 CB LYS A 140 -0.925 -7.953 0.929 1.00 0.00 C ATOM 187 CG LYS A 140 -1.990 -8.980 1.382 1.00 0.00 C ATOM 188 CD LYS A 140 -1.461 -10.420 1.574 1.00 0.00 C ATOM 189 CE LYS A 140 -0.459 -10.648 2.727 1.00 0.00 C ATOM 190 NZ LYS A 140 -1.051 -10.452 4.065 1.00 0.00 N ATOM 0 H LYS A 140 0.526 -6.148 0.120 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.341 -6.594 0.032 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.460 -8.312 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -0.141 -7.905 1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -2.426 -8.640 2.321 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -2.793 -8.998 0.646 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -2.316 -11.077 1.733 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -0.986 -10.734 0.645 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -0.062 -11.661 2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 140 0.383 -9.966 2.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -0.327 -10.620 4.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -1.406 -9.478 4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -1.837 -11.120 4.198 1.00 0.00 H new ATOM 204 N GLY A 141 -3.213 -5.372 1.984 1.00 0.00 N ATOM 205 CA GLY A 141 -3.808 -4.582 3.092 1.00 0.00 C ATOM 206 C GLY A 141 -3.987 -3.062 2.826 1.00 0.00 C ATOM 207 O GLY A 141 -4.879 -2.473 3.444 1.00 0.00 O ATOM 0 H GLY A 141 -3.856 -5.537 1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.783 -5.006 3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.182 -4.705 3.976 1.00 0.00 H new ATOM 211 N CYS A 142 -3.185 -2.431 1.939 1.00 0.00 N ATOM 212 CA CYS A 142 -3.344 -1.003 1.562 1.00 0.00 C ATOM 213 C CYS A 142 -3.684 -0.963 0.045 1.00 0.00 C ATOM 214 O CYS A 142 -4.862 -1.128 -0.290 1.00 0.00 O ATOM 215 CB CYS A 142 -2.115 -0.186 2.039 1.00 0.00 C ATOM 216 SG CYS A 142 -2.153 1.505 1.388 1.00 0.00 S ATOM 0 H CYS A 142 -2.410 -2.894 1.464 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.173 -0.505 2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.095 -0.158 3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.199 -0.681 1.716 1.00 0.00 H new ATOM 221 N ASP A 143 -2.708 -0.746 -0.865 1.00 0.00 N ATOM 222 CA ASP A 143 -2.982 -0.582 -2.320 1.00 0.00 C ATOM 223 C ASP A 143 -2.975 -1.983 -2.991 1.00 0.00 C ATOM 224 O ASP A 143 -1.917 -2.538 -3.306 1.00 0.00 O ATOM 225 CB ASP A 143 -1.944 0.377 -2.971 1.00 0.00 C ATOM 226 CG ASP A 143 -2.019 1.845 -2.511 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.085 2.481 -2.672 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.008 2.368 -1.993 1.00 0.00 O ATOM 0 H ASP A 143 -1.720 -0.679 -0.622 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.963 -0.129 -2.465 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.944 -0.001 -2.760 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -2.075 0.346 -4.053 1.00 0.00 H new ATOM 233 N ASN A 144 -4.182 -2.543 -3.183 1.00 0.00 N ATOM 234 CA ASN A 144 -4.373 -3.911 -3.730 1.00 0.00 C ATOM 235 C ASN A 144 -4.714 -3.800 -5.231 1.00 0.00 C ATOM 236 O ASN A 144 -5.815 -3.318 -5.589 1.00 0.00 O ATOM 237 CB ASN A 144 -5.483 -4.663 -2.942 1.00 0.00 C ATOM 238 CG ASN A 144 -5.119 -5.044 -1.489 1.00 0.00 C ATOM 239 OD1 ASN A 144 -5.078 -4.199 -0.594 1.00 0.00 O ATOM 240 ND2 ASN A 144 -4.857 -6.314 -1.224 1.00 0.00 N ATOM 241 OXT ASN A 144 -3.868 -4.195 -6.064 1.00 0.00 O ATOM 0 H ASN A 144 -5.057 -2.066 -2.965 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.456 -4.490 -3.619 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -6.378 -4.041 -2.924 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.739 -5.573 -3.485 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -4.619 -6.598 -0.274 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -4.893 -7.009 -1.970 1.00 0.00 H new TER 248 ASN A 144