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 39:sc= 0.286 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -10.739 0.716 1.731 1.00 0.00 C HETATM 2 O ACE A 127 -10.102 0.225 0.796 1.00 0.00 O HETATM 3 CH3 ACE A 127 -11.435 -0.186 2.750 1.00 0.00 C HETATM 0 H1 ACE A 127 -11.036 0.013 3.745 1.00 0.00 H new HETATM 0 H2 ACE A 127 -12.506 0.015 2.742 1.00 0.00 H new HETATM 0 H3 ACE A 127 -11.260 -1.230 2.491 1.00 0.00 H new ATOM 7 N ALA A 128 -10.873 2.036 1.940 1.00 0.00 N ATOM 8 CA ALA A 128 -10.267 3.060 1.051 1.00 0.00 C ATOM 9 C ALA A 128 -8.891 3.501 1.621 1.00 0.00 C ATOM 10 O ALA A 128 -8.816 4.289 2.571 1.00 0.00 O ATOM 11 CB ALA A 128 -11.244 4.245 0.922 1.00 0.00 C ATOM 0 H ALA A 128 -11.399 2.428 2.721 1.00 0.00 H new ATOM 0 HA ALA A 128 -10.091 2.650 0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.811 5.005 0.271 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -12.185 3.896 0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -11.428 4.673 1.907 1.00 0.00 H new ATOM 17 N CYS A 129 -7.810 2.959 1.031 1.00 0.00 N ATOM 18 CA CYS A 129 -6.416 3.233 1.467 1.00 0.00 C ATOM 19 C CYS A 129 -5.716 4.251 0.521 1.00 0.00 C ATOM 20 O CYS A 129 -5.973 4.296 -0.689 1.00 0.00 O ATOM 21 CB CYS A 129 -5.655 1.892 1.505 1.00 0.00 C ATOM 22 SG CYS A 129 -4.084 2.101 2.367 1.00 0.00 S ATOM 0 H CYS A 129 -7.871 2.319 0.239 1.00 0.00 H new ATOM 0 HA CYS A 129 -6.422 3.685 2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -6.258 1.136 2.008 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.478 1.535 0.490 1.00 0.00 H new ATOM 27 N LYS A 130 -4.791 5.043 1.093 1.00 0.00 N ATOM 28 CA LYS A 130 -3.995 6.054 0.338 1.00 0.00 C ATOM 29 C LYS A 130 -2.942 5.405 -0.614 1.00 0.00 C ATOM 30 O LYS A 130 -2.521 4.256 -0.430 1.00 0.00 O ATOM 31 CB LYS A 130 -3.283 6.999 1.349 1.00 0.00 C ATOM 32 CG LYS A 130 -4.217 7.970 2.110 1.00 0.00 C ATOM 33 CD LYS A 130 -3.498 8.927 3.083 1.00 0.00 C ATOM 34 CE LYS A 130 -2.656 10.025 2.401 1.00 0.00 C ATOM 35 NZ LYS A 130 -2.056 10.935 3.392 1.00 0.00 N ATOM 0 H LYS A 130 -4.568 5.008 2.088 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.686 6.615 -0.292 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.747 6.390 2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.536 7.584 0.812 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -4.772 8.563 1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -4.947 7.386 2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -4.243 9.403 3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.849 8.342 3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.869 9.564 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -3.284 10.594 1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -1.496 11.662 2.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -2.809 11.392 3.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -1.438 10.394 4.030 1.00 0.00 H new ATOM 49 N SER A 131 -2.514 6.181 -1.632 1.00 0.00 N ATOM 50 CA SER A 131 -1.491 5.741 -2.616 1.00 0.00 C ATOM 51 C SER A 131 -0.066 5.839 -1.998 1.00 0.00 C ATOM 52 O SER A 131 0.548 6.910 -1.944 1.00 0.00 O ATOM 53 CB SER A 131 -1.627 6.553 -3.926 1.00 0.00 C ATOM 54 OG SER A 131 -1.473 7.955 -3.722 1.00 0.00 O ATOM 0 H SER A 131 -2.863 7.125 -1.798 1.00 0.00 H new ATOM 0 HA SER A 131 -1.656 4.693 -2.868 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.879 6.210 -4.641 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.604 6.359 -4.369 1.00 0.00 H new ATOM 0 HG SER A 131 -0.771 8.114 -3.057 1.00 0.00 H new ATOM 60 N THR A 132 0.417 4.688 -1.506 1.00 0.00 N ATOM 61 CA THR A 132 1.731 4.568 -0.827 1.00 0.00 C ATOM 62 C THR A 132 2.330 3.227 -1.326 1.00 0.00 C ATOM 63 O THR A 132 1.877 2.151 -0.923 1.00 0.00 O ATOM 64 CB THR A 132 1.555 4.621 0.725 1.00 0.00 C ATOM 65 OG1 THR A 132 0.911 5.834 1.106 1.00 0.00 O ATOM 66 CG2 THR A 132 2.882 4.564 1.502 1.00 0.00 C ATOM 0 H THR A 132 -0.090 3.805 -1.565 1.00 0.00 H new ATOM 0 HA THR A 132 2.404 5.393 -1.062 1.00 0.00 H new ATOM 0 HB THR A 132 0.964 3.740 0.974 1.00 0.00 H new ATOM 0 HG1 THR A 132 0.804 5.856 2.080 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.679 4.605 2.572 1.00 0.00 H new ATOM 0 HG22 THR A 132 3.402 3.635 1.267 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.507 5.411 1.218 1.00 0.00 H new ATOM 74 N GLN A 133 3.327 3.299 -2.225 1.00 0.00 N ATOM 75 CA GLN A 133 4.063 2.098 -2.711 1.00 0.00 C ATOM 76 C GLN A 133 5.576 2.442 -2.630 1.00 0.00 C ATOM 77 O GLN A 133 6.160 2.978 -3.579 1.00 0.00 O ATOM 78 CB GLN A 133 3.609 1.673 -4.136 1.00 0.00 C ATOM 79 CG GLN A 133 2.146 1.171 -4.205 1.00 0.00 C ATOM 80 CD GLN A 133 1.749 0.598 -5.573 1.00 0.00 C ATOM 81 OE1 GLN A 133 1.399 1.333 -6.496 1.00 0.00 O ATOM 82 NE2 GLN A 133 1.781 -0.717 -5.731 1.00 0.00 N ATOM 0 H GLN A 133 3.649 4.175 -2.636 1.00 0.00 H new ATOM 0 HA GLN A 133 3.846 1.229 -2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 133 3.724 2.521 -4.811 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.270 0.886 -4.498 1.00 0.00 H new ATOM 0 HG2 GLN A 133 1.999 0.404 -3.444 1.00 0.00 H new ATOM 0 HG3 GLN A 133 1.477 1.996 -3.960 1.00 0.00 H new ATOM 0 HE21 GLN A 133 2.073 -1.316 -4.959 1.00 0.00 H new ATOM 0 HE22 GLN A 133 1.514 -1.130 -6.625 1.00 0.00 H new ATOM 91 N ASP A 134 6.183 2.153 -1.464 1.00 0.00 N ATOM 92 CA ASP A 134 7.609 2.481 -1.167 1.00 0.00 C ATOM 93 C ASP A 134 8.444 1.184 -0.870 1.00 0.00 C ATOM 94 O ASP A 134 7.852 0.178 -0.460 1.00 0.00 O ATOM 95 CB ASP A 134 7.674 3.445 0.054 1.00 0.00 C ATOM 96 CG ASP A 134 7.141 4.860 -0.223 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.915 5.716 -0.704 1.00 0.00 O ATOM 98 OD2 ASP A 134 5.943 5.114 0.034 1.00 0.00 O ATOM 0 H ASP A 134 5.706 1.685 -0.693 1.00 0.00 H new ATOM 0 HA ASP A 134 8.041 2.964 -2.044 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.104 3.010 0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.709 3.519 0.388 1.00 0.00 H new ATOM 103 N PRO A 135 9.810 1.152 -0.999 1.00 0.00 N ATOM 104 CA PRO A 135 10.643 -0.037 -0.641 1.00 0.00 C ATOM 105 C PRO A 135 10.520 -0.609 0.806 1.00 0.00 C ATOM 106 O PRO A 135 10.459 -1.832 0.961 1.00 0.00 O ATOM 107 CB PRO A 135 12.078 0.432 -0.959 1.00 0.00 C ATOM 108 CG PRO A 135 11.920 1.526 -2.012 1.00 0.00 C ATOM 109 CD PRO A 135 10.609 2.218 -1.639 1.00 0.00 C ATOM 0 HA PRO A 135 10.296 -0.901 -1.209 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.574 0.814 -0.067 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.687 -0.391 -1.335 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.758 2.223 -1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 135 11.878 1.108 -3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.778 3.053 -0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.106 2.620 -2.518 1.00 0.00 H new ATOM 117 N MET A 136 10.445 0.256 1.840 1.00 0.00 N ATOM 118 CA MET A 136 10.158 -0.175 3.241 1.00 0.00 C ATOM 119 C MET A 136 8.648 -0.511 3.526 1.00 0.00 C ATOM 120 O MET A 136 8.372 -1.259 4.469 1.00 0.00 O ATOM 121 CB MET A 136 10.693 0.947 4.176 1.00 0.00 C ATOM 122 CG MET A 136 10.766 0.602 5.675 1.00 0.00 C ATOM 123 SD MET A 136 11.862 -0.809 5.939 1.00 0.00 S ATOM 124 CE MET A 136 11.709 -1.021 7.723 1.00 0.00 C ATOM 0 H MET A 136 10.579 1.262 1.738 1.00 0.00 H new ATOM 0 HA MET A 136 10.663 -1.123 3.426 1.00 0.00 H new ATOM 0 HB2 MET A 136 11.691 1.227 3.839 1.00 0.00 H new ATOM 0 HB3 MET A 136 10.058 1.825 4.056 1.00 0.00 H new ATOM 0 HG2 MET A 136 11.129 1.463 6.236 1.00 0.00 H new ATOM 0 HG3 MET A 136 9.769 0.373 6.052 1.00 0.00 H new ATOM 0 HE1 MET A 136 12.329 -1.858 8.044 1.00 0.00 H new ATOM 0 HE2 MET A 136 12.037 -0.112 8.227 1.00 0.00 H new ATOM 0 HE3 MET A 136 10.668 -1.222 7.978 1.00 0.00 H new ATOM 134 N PHE A 137 7.697 0.004 2.721 1.00 0.00 N ATOM 135 CA PHE A 137 6.249 -0.313 2.833 1.00 0.00 C ATOM 136 C PHE A 137 5.919 -1.632 2.063 1.00 0.00 C ATOM 137 O PHE A 137 6.551 -1.964 1.054 1.00 0.00 O ATOM 138 CB PHE A 137 5.465 0.912 2.273 1.00 0.00 C ATOM 139 CG PHE A 137 3.938 0.883 2.471 1.00 0.00 C ATOM 140 CD1 PHE A 137 3.374 1.273 3.692 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.099 0.457 1.435 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.994 1.230 3.873 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.720 0.412 1.622 1.00 0.00 C ATOM 144 CZ PHE A 137 1.168 0.799 2.838 1.00 0.00 C ATOM 0 H PHE A 137 7.909 0.658 1.967 1.00 0.00 H new ATOM 0 HA PHE A 137 5.959 -0.486 3.869 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.856 1.814 2.744 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.672 0.994 1.206 1.00 0.00 H new ATOM 0 HD1 PHE A 137 4.012 1.608 4.496 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.523 0.162 0.487 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.564 1.531 4.817 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.078 0.076 0.821 1.00 0.00 H new ATOM 0 HZ PHE A 137 0.098 0.765 2.980 1.00 0.00 H new ATOM 154 N THR A 138 4.899 -2.360 2.555 1.00 0.00 N ATOM 155 CA THR A 138 4.389 -3.598 1.906 1.00 0.00 C ATOM 156 C THR A 138 3.004 -3.240 1.257 1.00 0.00 C ATOM 157 O THR A 138 2.036 -3.094 2.013 1.00 0.00 O ATOM 158 CB THR A 138 4.303 -4.750 2.955 1.00 0.00 C ATOM 159 OG1 THR A 138 5.593 -4.989 3.515 1.00 0.00 O ATOM 160 CG2 THR A 138 3.818 -6.090 2.370 1.00 0.00 C ATOM 0 H THR A 138 4.402 -2.113 3.411 1.00 0.00 H new ATOM 0 HA THR A 138 5.057 -3.960 1.124 1.00 0.00 H new ATOM 0 HB THR A 138 3.578 -4.414 3.696 1.00 0.00 H new ATOM 0 HG1 THR A 138 5.535 -5.712 4.174 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.785 -6.841 3.159 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.821 -5.963 1.947 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.505 -6.416 1.589 1.00 0.00 H new ATOM 168 N PRO A 139 2.838 -3.113 -0.097 1.00 0.00 N ATOM 169 CA PRO A 139 1.523 -2.805 -0.735 1.00 0.00 C ATOM 170 C PRO A 139 0.322 -3.786 -0.579 1.00 0.00 C ATOM 171 O PRO A 139 -0.807 -3.370 -0.846 1.00 0.00 O ATOM 172 CB PRO A 139 1.892 -2.654 -2.224 1.00 0.00 C ATOM 173 CG PRO A 139 3.363 -2.253 -2.236 1.00 0.00 C ATOM 174 CD PRO A 139 3.955 -3.026 -1.060 1.00 0.00 C ATOM 0 HA PRO A 139 1.112 -1.937 -0.219 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.734 -3.587 -2.765 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.274 -1.897 -2.707 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.844 -2.522 -3.176 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.486 -1.177 -2.112 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.299 -4.015 -1.364 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.813 -2.508 -0.632 1.00 0.00 H new ATOM 182 N LYS A 140 0.539 -5.049 -0.158 1.00 0.00 N ATOM 183 CA LYS A 140 -0.539 -6.070 -0.027 1.00 0.00 C ATOM 184 C LYS A 140 -1.488 -5.698 1.155 1.00 0.00 C ATOM 185 O LYS A 140 -1.073 -5.659 2.318 1.00 0.00 O ATOM 186 CB LYS A 140 0.115 -7.474 0.134 1.00 0.00 C ATOM 187 CG LYS A 140 -0.757 -8.685 -0.276 1.00 0.00 C ATOM 188 CD LYS A 140 -1.872 -9.088 0.715 1.00 0.00 C ATOM 189 CE LYS A 140 -2.680 -10.333 0.300 1.00 0.00 C ATOM 190 NZ LYS A 140 -3.566 -10.095 -0.857 1.00 0.00 N ATOM 0 H LYS A 140 1.462 -5.396 0.102 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.159 -6.095 -0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 140 1.031 -7.495 -0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 140 0.406 -7.599 1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.217 -8.465 -1.239 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -0.103 -9.544 -0.424 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -1.423 -9.271 1.691 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -2.557 -8.248 0.831 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -1.990 -11.142 0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -3.281 -10.667 1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -4.081 -10.969 -1.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -4.246 -9.344 -0.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -2.996 -9.804 -1.677 1.00 0.00 H new ATOM 204 N GLY A 141 -2.752 -5.402 0.808 1.00 0.00 N ATOM 205 CA GLY A 141 -3.764 -4.871 1.757 1.00 0.00 C ATOM 206 C GLY A 141 -4.113 -3.363 1.604 1.00 0.00 C ATOM 207 O GLY A 141 -5.224 -2.984 1.984 1.00 0.00 O ATOM 0 H GLY A 141 -3.109 -5.522 -0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.681 -5.450 1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.406 -5.040 2.772 1.00 0.00 H new ATOM 211 N CYS A 142 -3.210 -2.518 1.058 1.00 0.00 N ATOM 212 CA CYS A 142 -3.462 -1.074 0.821 1.00 0.00 C ATOM 213 C CYS A 142 -3.696 -0.829 -0.700 1.00 0.00 C ATOM 214 O CYS A 142 -4.846 -0.632 -1.102 1.00 0.00 O ATOM 215 CB CYS A 142 -2.298 -0.261 1.435 1.00 0.00 C ATOM 216 SG CYS A 142 -2.582 1.502 1.194 1.00 0.00 S ATOM 0 H CYS A 142 -2.280 -2.818 0.767 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.372 -0.733 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.211 -0.481 2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.356 -0.553 0.971 1.00 0.00 H new ATOM 221 N ASP A 143 -2.635 -0.856 -1.534 1.00 0.00 N ATOM 222 CA ASP A 143 -2.735 -0.650 -3.008 1.00 0.00 C ATOM 223 C ASP A 143 -2.996 -1.992 -3.759 1.00 0.00 C ATOM 224 O ASP A 143 -3.997 -2.091 -4.473 1.00 0.00 O ATOM 225 CB ASP A 143 -1.453 0.059 -3.533 1.00 0.00 C ATOM 226 CG ASP A 143 -1.325 1.537 -3.132 1.00 0.00 C ATOM 227 OD1 ASP A 143 -0.983 1.823 -1.963 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.557 2.415 -3.991 1.00 0.00 O ATOM 0 H ASP A 143 -1.681 -1.021 -1.212 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.592 -0.007 -3.209 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.580 -0.480 -3.165 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.435 -0.011 -4.621 1.00 0.00 H new ATOM 233 N ASN A 144 -2.120 -3.011 -3.600 1.00 0.00 N ATOM 234 CA ASN A 144 -2.276 -4.341 -4.241 1.00 0.00 C ATOM 235 C ASN A 144 -3.376 -5.167 -3.523 1.00 0.00 C ATOM 236 O ASN A 144 -4.383 -5.511 -4.181 1.00 0.00 O ATOM 237 CB ASN A 144 -0.886 -5.039 -4.222 1.00 0.00 C ATOM 238 CG ASN A 144 -0.806 -6.373 -4.991 1.00 0.00 C ATOM 239 OD1 ASN A 144 -0.836 -6.404 -6.221 1.00 0.00 O ATOM 240 ND2 ASN A 144 -0.701 -7.492 -4.289 1.00 0.00 N ATOM 241 OXT ASN A 144 -3.243 -5.472 -2.317 1.00 0.00 O ATOM 0 H ASN A 144 -1.283 -2.936 -3.023 1.00 0.00 H new ATOM 0 HA ASN A 144 -2.606 -4.244 -5.275 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -0.148 -4.354 -4.639 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -0.603 -5.219 -3.185 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -0.644 -8.391 -4.768 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -0.677 -7.454 -3.270 1.00 0.00 H new TER 248 ASN A 144