USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 109 hydrogens (0 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 170:sc= -0.065 (180deg=-0.267) USER MOD Single : A 3 ASN : amide:sc= -0.249 X(o=-0.25,f=0) USER MOD Single : A 4 THR OG1 : rot -54:sc= 0.881 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0858 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 91:sc= 0.755 USER MOD Single : A 13 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0392) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.707 0.102 -0.503 1.00 0.00 N ATOM 2 CA MET A 1 2.536 -0.204 -1.663 1.00 0.00 C ATOM 3 C MET A 1 3.523 -1.323 -1.346 1.00 0.00 C ATOM 4 O MET A 1 4.611 -1.383 -1.918 1.00 0.00 O ATOM 5 CB MET A 1 3.292 1.045 -2.120 1.00 0.00 C ATOM 6 CG MET A 1 2.408 2.074 -2.805 1.00 0.00 C ATOM 7 SD MET A 1 3.348 3.452 -3.490 1.00 0.00 S ATOM 8 CE MET A 1 2.305 3.922 -4.868 1.00 0.00 C ATOM 0 H1 MET A 1 1.165 0.971 -0.683 1.00 0.00 H new ATOM 0 H2 MET A 1 1.051 -0.686 -0.328 1.00 0.00 H new ATOM 0 H3 MET A 1 2.313 0.239 0.331 1.00 0.00 H new ATOM 0 HA MET A 1 1.882 -0.538 -2.468 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.770 1.507 -1.256 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.087 0.748 -2.804 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.846 1.590 -3.604 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.680 2.456 -2.089 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.754 4.765 -5.393 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.205 3.080 -5.553 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.320 4.208 -4.498 1.00 0.00 H new ATOM 18 N GLU A 2 3.137 -2.205 -0.430 1.00 0.00 N ATOM 19 CA GLU A 2 3.990 -3.321 -0.037 1.00 0.00 C ATOM 20 C GLU A 2 5.315 -2.819 0.528 1.00 0.00 C ATOM 21 O GLU A 2 6.359 -3.440 0.335 1.00 0.00 O ATOM 22 CB GLU A 2 4.248 -4.240 -1.233 1.00 0.00 C ATOM 23 CG GLU A 2 2.995 -4.572 -2.027 1.00 0.00 C ATOM 24 CD GLU A 2 3.149 -5.830 -2.859 1.00 0.00 C ATOM 25 OE1 GLU A 2 2.958 -5.752 -4.091 1.00 0.00 O ATOM 26 OE2 GLU A 2 3.459 -6.892 -2.280 1.00 0.00 O ATOM 0 H GLU A 2 2.240 -2.169 0.054 1.00 0.00 H new ATOM 0 HA GLU A 2 3.474 -3.885 0.740 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.973 -3.766 -1.895 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.699 -5.167 -0.878 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.157 -4.695 -1.341 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.752 -3.735 -2.682 1.00 0.00 H new ATOM 33 N ASN A 3 5.264 -1.690 1.227 1.00 0.00 N ATOM 34 CA ASN A 3 6.461 -1.103 1.820 1.00 0.00 C ATOM 35 C ASN A 3 6.214 -0.719 3.276 1.00 0.00 C ATOM 36 O ASN A 3 5.139 -0.968 3.822 1.00 0.00 O ATOM 37 CB ASN A 3 6.899 0.127 1.023 1.00 0.00 C ATOM 38 CG ASN A 3 7.575 -0.240 -0.283 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.665 -0.812 -0.292 1.00 0.00 O ATOM 40 ND2 ASN A 3 6.929 0.087 -1.396 1.00 0.00 N ATOM 0 H ASN A 3 4.407 -1.163 1.397 1.00 0.00 H new ATOM 0 HA ASN A 3 7.255 -1.849 1.789 1.00 0.00 H new ATOM 0 HB2 ASN A 3 6.029 0.751 0.816 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.582 0.724 1.627 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.334 -0.136 -2.305 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.027 0.561 -1.342 1.00 0.00 H new ATOM 47 N THR A 4 7.218 -0.111 3.900 1.00 0.00 N ATOM 48 CA THR A 4 7.112 0.307 5.292 1.00 0.00 C ATOM 49 C THR A 4 7.652 1.720 5.485 1.00 0.00 C ATOM 50 O THR A 4 8.396 1.986 6.428 1.00 0.00 O ATOM 51 CB THR A 4 7.872 -0.653 6.227 1.00 0.00 C ATOM 52 OG1 THR A 4 7.714 -0.238 7.588 1.00 0.00 O ATOM 53 CG2 THR A 4 9.350 -0.695 5.872 1.00 0.00 C ATOM 0 H THR A 4 8.114 0.103 3.463 1.00 0.00 H new ATOM 0 HA THR A 4 6.052 0.288 5.547 1.00 0.00 H new ATOM 0 HB THR A 4 7.456 -1.653 6.102 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.982 0.700 7.677 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.867 -1.379 6.545 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.468 -1.039 4.844 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.777 0.303 5.972 1.00 0.00 H new ATOM 61 N SER A 5 7.271 2.622 4.585 1.00 0.00 N ATOM 62 CA SER A 5 7.720 4.007 4.655 1.00 0.00 C ATOM 63 C SER A 5 6.604 4.961 4.242 1.00 0.00 C ATOM 64 O SER A 5 6.255 5.882 4.982 1.00 0.00 O ATOM 65 CB SER A 5 8.942 4.215 3.758 1.00 0.00 C ATOM 66 OG SER A 5 8.675 3.804 2.429 1.00 0.00 O ATOM 0 H SER A 5 6.653 2.418 3.800 1.00 0.00 H new ATOM 0 HA SER A 5 7.995 4.222 5.688 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.228 5.267 3.766 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.787 3.652 4.153 1.00 0.00 H new ATOM 0 HG SER A 5 9.471 3.949 1.876 1.00 0.00 H new ATOM 72 N ILE A 6 6.049 4.734 3.057 1.00 0.00 N ATOM 73 CA ILE A 6 4.971 5.573 2.545 1.00 0.00 C ATOM 74 C ILE A 6 3.622 5.136 3.104 1.00 0.00 C ATOM 75 O ILE A 6 2.836 5.958 3.576 1.00 0.00 O ATOM 76 CB ILE A 6 4.913 5.537 1.006 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.303 5.778 0.415 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.925 6.573 0.490 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.340 5.696 -1.095 1.00 0.00 C ATOM 0 H ILE A 6 6.327 3.977 2.433 1.00 0.00 H new ATOM 0 HA ILE A 6 5.183 6.592 2.869 1.00 0.00 H new ATOM 0 HB ILE A 6 4.573 4.550 0.693 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.656 6.761 0.726 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.996 5.045 0.828 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.895 6.536 -0.599 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.933 6.360 0.888 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.239 7.566 0.811 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.356 5.877 -1.444 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.018 4.705 -1.414 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.672 6.447 -1.517 1.00 0.00 H new ATOM 91 N THR A 7 3.359 3.833 3.051 1.00 0.00 N ATOM 92 CA THR A 7 2.105 3.286 3.552 1.00 0.00 C ATOM 93 C THR A 7 1.970 3.508 5.054 1.00 0.00 C ATOM 94 O THR A 7 0.860 3.609 5.579 1.00 0.00 O ATOM 95 CB THR A 7 1.992 1.778 3.256 1.00 0.00 C ATOM 96 OG1 THR A 7 0.672 1.316 3.566 1.00 0.00 O ATOM 97 CG2 THR A 7 3.013 0.990 4.061 1.00 0.00 C ATOM 0 H THR A 7 3.998 3.138 2.666 1.00 0.00 H new ATOM 0 HA THR A 7 1.302 3.812 3.036 1.00 0.00 H new ATOM 0 HB THR A 7 2.192 1.622 2.196 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.607 0.357 3.374 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.914 -0.072 3.835 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.017 1.324 3.801 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.841 1.152 5.125 1.00 0.00 H new ATOM 105 N ILE A 8 3.104 3.584 5.741 1.00 0.00 N ATOM 106 CA ILE A 8 3.111 3.797 7.183 1.00 0.00 C ATOM 107 C ILE A 8 3.080 5.284 7.520 1.00 0.00 C ATOM 108 O ILE A 8 2.505 5.689 8.529 1.00 0.00 O ATOM 109 CB ILE A 8 4.350 3.159 7.840 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.628 3.818 7.318 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.375 1.660 7.579 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.108 4.969 8.174 1.00 0.00 C ATOM 0 H ILE A 8 4.030 3.501 5.322 1.00 0.00 H new ATOM 0 HA ILE A 8 2.214 3.319 7.577 1.00 0.00 H new ATOM 0 HB ILE A 8 4.295 3.320 8.917 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.416 3.067 7.258 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.453 4.178 6.304 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.256 1.223 8.049 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.477 1.203 7.996 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.410 1.478 6.505 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.018 5.388 7.744 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.338 5.739 8.214 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.315 4.611 9.182 1.00 0.00 H new ATOM 124 N GLU A 9 3.702 6.091 6.666 1.00 0.00 N ATOM 125 CA GLU A 9 3.744 7.534 6.873 1.00 0.00 C ATOM 126 C GLU A 9 2.342 8.133 6.821 1.00 0.00 C ATOM 127 O GLU A 9 2.039 9.098 7.523 1.00 0.00 O ATOM 128 CB GLU A 9 4.634 8.197 5.819 1.00 0.00 C ATOM 129 CG GLU A 9 6.052 8.458 6.297 1.00 0.00 C ATOM 130 CD GLU A 9 6.947 8.999 5.199 1.00 0.00 C ATOM 131 OE1 GLU A 9 7.661 9.993 5.450 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.934 8.428 4.088 1.00 0.00 O ATOM 0 H GLU A 9 4.183 5.771 5.826 1.00 0.00 H new ATOM 0 HA GLU A 9 4.163 7.721 7.862 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.669 7.562 4.934 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.182 9.141 5.516 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.028 9.168 7.124 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.477 7.532 6.684 1.00 0.00 H new ATOM 139 N PHE A 10 1.489 7.554 5.982 1.00 0.00 N ATOM 140 CA PHE A 10 0.118 8.030 5.835 1.00 0.00 C ATOM 141 C PHE A 10 -0.805 7.348 6.841 1.00 0.00 C ATOM 142 O PHE A 10 -1.600 8.003 7.514 1.00 0.00 O ATOM 143 CB PHE A 10 -0.383 7.776 4.412 1.00 0.00 C ATOM 144 CG PHE A 10 -1.756 8.325 4.153 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.750 7.520 3.620 1.00 0.00 C ATOM 146 CD2 PHE A 10 -2.055 9.647 4.444 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.014 8.023 3.380 1.00 0.00 C ATOM 148 CE2 PHE A 10 -3.318 10.155 4.207 1.00 0.00 C ATOM 149 CZ PHE A 10 -4.299 9.342 3.675 1.00 0.00 C ATOM 0 H PHE A 10 1.723 6.754 5.393 1.00 0.00 H new ATOM 0 HA PHE A 10 0.109 9.102 6.029 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.317 8.221 3.704 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.388 6.702 4.223 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.534 6.487 3.390 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.292 10.287 4.861 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.779 7.385 2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.538 11.187 4.438 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.287 9.737 3.490 1.00 0.00 H new ATOM 159 N SER A 11 -0.693 6.027 6.936 1.00 0.00 N ATOM 160 CA SER A 11 -1.520 5.254 7.855 1.00 0.00 C ATOM 161 C SER A 11 -1.312 5.717 9.294 1.00 0.00 C ATOM 162 O SER A 11 -2.198 5.578 10.137 1.00 0.00 O ATOM 163 CB SER A 11 -1.197 3.763 7.736 1.00 0.00 C ATOM 164 OG SER A 11 -2.178 2.975 8.387 1.00 0.00 O ATOM 0 H SER A 11 -0.038 5.470 6.388 1.00 0.00 H new ATOM 0 HA SER A 11 -2.564 5.415 7.587 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.140 3.483 6.684 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.218 3.564 8.172 1.00 0.00 H new ATOM 0 HG SER A 11 -1.949 2.026 8.295 1.00 0.00 H new ATOM 170 N SER A 12 -0.134 6.269 9.566 1.00 0.00 N ATOM 171 CA SER A 12 0.194 6.750 10.903 1.00 0.00 C ATOM 172 C SER A 12 -0.189 8.218 11.062 1.00 0.00 C ATOM 173 O SER A 12 -0.897 8.590 11.998 1.00 0.00 O ATOM 174 CB SER A 12 1.687 6.567 11.182 1.00 0.00 C ATOM 175 OG SER A 12 2.042 5.196 11.183 1.00 0.00 O ATOM 0 H SER A 12 0.609 6.394 8.879 1.00 0.00 H new ATOM 0 HA SER A 12 -0.377 6.164 11.623 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.269 7.096 10.427 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.937 7.011 12.145 1.00 0.00 H new ATOM 0 HG SER A 12 2.311 4.927 10.280 1.00 0.00 H new ATOM 181 N LYS A 13 0.284 9.049 10.140 1.00 0.00 N ATOM 182 CA LYS A 13 -0.008 10.477 10.174 1.00 0.00 C ATOM 183 C LYS A 13 -1.513 10.723 10.219 1.00 0.00 C ATOM 184 O LYS A 13 -1.991 11.571 10.973 1.00 0.00 O ATOM 185 CB LYS A 13 0.596 11.171 8.951 1.00 0.00 C ATOM 186 CG LYS A 13 0.390 12.676 8.943 1.00 0.00 C ATOM 187 CD LYS A 13 1.501 13.395 9.691 1.00 0.00 C ATOM 188 CE LYS A 13 2.742 13.554 8.826 1.00 0.00 C ATOM 189 NZ LYS A 13 2.575 14.627 7.807 1.00 0.00 N ATOM 0 H LYS A 13 0.872 8.758 9.359 1.00 0.00 H new ATOM 0 HA LYS A 13 0.438 10.893 11.078 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.664 10.959 8.914 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.155 10.747 8.049 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.352 13.034 7.914 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.571 12.915 9.399 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.150 14.376 10.010 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.754 12.838 10.593 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.599 13.785 9.459 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.960 12.610 8.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.487 14.809 7.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.878 14.326 7.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.244 15.497 8.270 1.00 0.00 H new ATOM 203 N PHE A 14 -2.255 9.977 9.408 1.00 0.00 N ATOM 204 CA PHE A 14 -3.706 10.114 9.356 1.00 0.00 C ATOM 205 C PHE A 14 -4.390 8.796 9.705 1.00 0.00 C ATOM 206 O PHE A 14 -5.173 8.724 10.652 1.00 0.00 O ATOM 207 CB PHE A 14 -4.146 10.577 7.965 1.00 0.00 C ATOM 208 CG PHE A 14 -5.614 10.884 7.873 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.494 9.964 7.326 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.112 12.092 8.332 1.00 0.00 C ATOM 211 CE1 PHE A 14 -7.845 10.243 7.239 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.462 12.377 8.248 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.329 11.452 7.700 1.00 0.00 C ATOM 0 H PHE A 14 -1.875 9.271 8.777 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.002 10.862 10.091 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.579 11.466 7.690 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.898 9.804 7.238 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.120 9.018 6.963 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -5.438 12.819 8.760 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.521 9.517 6.811 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.838 13.322 8.611 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.384 11.674 7.632 1.00 0.00 H new TER 223 PHE A 14