USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=6 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+ 166:sc= -0.316 (180deg=-0.655) USER MOD Single : A 3 ASN : amide:sc= 0.472 K(o=0.47,f=-0.05) USER MOD Single : A 4 THR OG1 : rot -54:sc= 0.841 USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.322 -0.028 0.012 1.00 0.00 N ATOM 2 CA MET A 1 2.039 -0.092 -1.256 1.00 0.00 C ATOM 3 C MET A 1 3.161 -1.123 -1.195 1.00 0.00 C ATOM 4 O MET A 1 4.154 -1.016 -1.914 1.00 0.00 O ATOM 5 CB MET A 1 2.610 1.281 -1.615 1.00 0.00 C ATOM 6 CG MET A 1 1.550 2.296 -2.010 1.00 0.00 C ATOM 7 SD MET A 1 2.240 3.931 -2.330 1.00 0.00 S ATOM 8 CE MET A 1 1.438 4.339 -3.879 1.00 0.00 C ATOM 0 H1 MET A 1 0.730 0.827 0.034 1.00 0.00 H new ATOM 0 H2 MET A 1 0.719 -0.869 0.112 1.00 0.00 H new ATOM 0 H3 MET A 1 2.005 0.004 0.796 1.00 0.00 H new ATOM 0 HA MET A 1 1.333 -0.396 -2.028 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.171 1.666 -0.763 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.317 1.168 -2.437 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.030 1.944 -2.901 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.808 2.368 -1.215 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.764 5.326 -4.209 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.704 3.598 -4.633 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.357 4.342 -3.739 1.00 0.00 H new ATOM 18 N GLU A 2 2.997 -2.120 -0.330 1.00 0.00 N ATOM 19 CA GLU A 2 3.998 -3.169 -0.175 1.00 0.00 C ATOM 20 C GLU A 2 5.326 -2.587 0.300 1.00 0.00 C ATOM 21 O GLU A 2 6.390 -2.953 -0.198 1.00 0.00 O ATOM 22 CB GLU A 2 4.199 -3.913 -1.497 1.00 0.00 C ATOM 23 CG GLU A 2 2.904 -4.403 -2.122 1.00 0.00 C ATOM 24 CD GLU A 2 3.137 -5.256 -3.354 1.00 0.00 C ATOM 25 OE1 GLU A 2 4.305 -5.383 -3.777 1.00 0.00 O ATOM 26 OE2 GLU A 2 2.150 -5.797 -3.896 1.00 0.00 O ATOM 0 H GLU A 2 2.181 -2.223 0.273 1.00 0.00 H new ATOM 0 HA GLU A 2 3.638 -3.871 0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.706 -3.254 -2.202 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.857 -4.766 -1.328 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.345 -4.980 -1.385 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.287 -3.545 -2.390 1.00 0.00 H new ATOM 33 N ASN A 3 5.255 -1.677 1.266 1.00 0.00 N ATOM 34 CA ASN A 3 6.451 -1.043 1.809 1.00 0.00 C ATOM 35 C ASN A 3 6.265 -0.702 3.284 1.00 0.00 C ATOM 36 O ASN A 3 5.220 -0.986 3.872 1.00 0.00 O ATOM 37 CB ASN A 3 6.784 0.225 1.019 1.00 0.00 C ATOM 38 CG ASN A 3 7.479 -0.078 -0.294 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.695 -0.262 -0.338 1.00 0.00 O ATOM 40 ND2 ASN A 3 6.707 -0.131 -1.373 1.00 0.00 N ATOM 0 H ASN A 3 4.382 -1.362 1.689 1.00 0.00 H new ATOM 0 HA ASN A 3 7.278 -1.748 1.719 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.866 0.779 0.822 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.421 0.870 1.624 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.118 -0.331 -2.285 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.703 0.028 -1.290 1.00 0.00 H new ATOM 47 N THR A 4 7.285 -0.091 3.878 1.00 0.00 N ATOM 48 CA THR A 4 7.234 0.289 5.285 1.00 0.00 C ATOM 49 C THR A 4 7.782 1.696 5.495 1.00 0.00 C ATOM 50 O THR A 4 8.542 1.943 6.430 1.00 0.00 O ATOM 51 CB THR A 4 8.031 -0.696 6.161 1.00 0.00 C ATOM 52 OG1 THR A 4 7.919 -0.327 7.540 1.00 0.00 O ATOM 53 CG2 THR A 4 9.497 -0.718 5.755 1.00 0.00 C ATOM 0 H THR A 4 8.157 0.151 3.407 1.00 0.00 H new ATOM 0 HA THR A 4 6.186 0.263 5.582 1.00 0.00 H new ATOM 0 HB THR A 4 7.615 -1.693 6.017 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.183 0.610 7.650 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.039 -1.421 6.388 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.581 -1.028 4.713 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.922 0.279 5.873 1.00 0.00 H new ATOM 61 N SER A 5 7.389 2.615 4.618 1.00 0.00 N ATOM 62 CA SER A 5 7.844 3.998 4.706 1.00 0.00 C ATOM 63 C SER A 5 6.723 4.963 4.331 1.00 0.00 C ATOM 64 O SER A 5 6.362 5.845 5.111 1.00 0.00 O ATOM 65 CB SER A 5 9.050 4.220 3.792 1.00 0.00 C ATOM 66 OG SER A 5 9.077 5.547 3.297 1.00 0.00 O ATOM 0 H SER A 5 6.757 2.427 3.839 1.00 0.00 H new ATOM 0 HA SER A 5 8.138 4.193 5.737 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.969 4.015 4.341 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.013 3.518 2.959 1.00 0.00 H new ATOM 0 HG SER A 5 9.858 5.664 2.717 1.00 0.00 H new ATOM 72 N ILE A 6 6.176 4.788 3.133 1.00 0.00 N ATOM 73 CA ILE A 6 5.096 5.642 2.654 1.00 0.00 C ATOM 74 C ILE A 6 3.748 5.176 3.193 1.00 0.00 C ATOM 75 O ILE A 6 2.996 5.957 3.777 1.00 0.00 O ATOM 76 CB ILE A 6 5.040 5.669 1.116 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.429 5.948 0.538 1.00 0.00 C ATOM 78 CG2 ILE A 6 4.042 6.715 0.641 1.00 0.00 C ATOM 79 CD1 ILE A 6 7.007 7.277 0.970 1.00 0.00 C ATOM 0 H ILE A 6 6.463 4.062 2.476 1.00 0.00 H new ATOM 0 HA ILE A 6 5.303 6.648 3.019 1.00 0.00 H new ATOM 0 HB ILE A 6 4.710 4.693 0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.107 5.150 0.841 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.373 5.922 -0.550 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.014 6.722 -0.449 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.052 6.475 1.028 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.345 7.698 1.003 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.992 7.408 0.523 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.350 8.083 0.643 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.096 7.299 2.056 1.00 0.00 H new ATOM 91 N THR A 7 3.447 3.896 2.994 1.00 0.00 N ATOM 92 CA THR A 7 2.190 3.325 3.460 1.00 0.00 C ATOM 93 C THR A 7 2.027 3.509 4.965 1.00 0.00 C ATOM 94 O THR A 7 0.909 3.630 5.467 1.00 0.00 O ATOM 95 CB THR A 7 2.095 1.825 3.124 1.00 0.00 C ATOM 96 OG1 THR A 7 0.786 1.335 3.434 1.00 0.00 O ATOM 97 CG2 THR A 7 3.136 1.030 3.899 1.00 0.00 C ATOM 0 H THR A 7 4.057 3.235 2.513 1.00 0.00 H new ATOM 0 HA THR A 7 1.391 3.856 2.943 1.00 0.00 H new ATOM 0 HB THR A 7 2.285 1.701 2.058 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.734 0.381 3.216 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.050 -0.027 3.645 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.133 1.385 3.639 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.972 1.161 4.969 1.00 0.00 H new ATOM 105 N ILE A 8 3.148 3.528 5.679 1.00 0.00 N ATOM 106 CA ILE A 8 3.128 3.698 7.126 1.00 0.00 C ATOM 107 C ILE A 8 3.105 5.175 7.506 1.00 0.00 C ATOM 108 O ILE A 8 2.509 5.558 8.512 1.00 0.00 O ATOM 109 CB ILE A 8 4.346 3.028 7.789 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.642 3.682 7.302 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.356 1.536 7.493 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.135 4.790 8.205 1.00 0.00 C ATOM 0 H ILE A 8 4.081 3.428 5.279 1.00 0.00 H new ATOM 0 HA ILE A 8 2.218 3.218 7.487 1.00 0.00 H new ATOM 0 HB ILE A 8 4.275 3.164 8.868 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.416 2.919 7.220 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.483 4.083 6.301 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.223 1.077 7.968 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.445 1.082 7.883 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.407 1.379 6.416 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.056 5.208 7.799 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.379 5.572 8.267 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.326 4.390 9.201 1.00 0.00 H new ATOM 124 N GLU A 9 3.757 6.000 6.692 1.00 0.00 N ATOM 125 CA GLU A 9 3.810 7.435 6.942 1.00 0.00 C ATOM 126 C GLU A 9 2.419 8.056 6.850 1.00 0.00 C ATOM 127 O GLU A 9 2.110 9.021 7.549 1.00 0.00 O ATOM 128 CB GLU A 9 4.751 8.115 5.945 1.00 0.00 C ATOM 129 CG GLU A 9 4.696 9.633 5.993 1.00 0.00 C ATOM 130 CD GLU A 9 5.816 10.283 5.205 1.00 0.00 C ATOM 131 OE1 GLU A 9 6.224 11.406 5.568 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.286 9.667 4.225 1.00 0.00 O ATOM 0 H GLU A 9 4.255 5.699 5.855 1.00 0.00 H new ATOM 0 HA GLU A 9 4.191 7.587 7.952 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.773 7.791 6.143 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.501 7.783 4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.737 9.971 5.600 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.749 9.962 7.031 1.00 0.00 H new ATOM 139 N PHE A 10 1.584 7.494 5.982 1.00 0.00 N ATOM 140 CA PHE A 10 0.226 7.993 5.797 1.00 0.00 C ATOM 141 C PHE A 10 -0.734 7.336 6.784 1.00 0.00 C ATOM 142 O PHE A 10 -1.553 8.008 7.410 1.00 0.00 O ATOM 143 CB PHE A 10 -0.243 7.734 4.363 1.00 0.00 C ATOM 144 CG PHE A 10 -1.460 8.526 3.979 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.588 7.892 3.483 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.477 9.905 4.114 1.00 0.00 C ATOM 147 CE1 PHE A 10 -3.709 8.618 3.129 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.596 10.636 3.762 1.00 0.00 C ATOM 149 CZ PHE A 10 -3.713 9.992 3.268 1.00 0.00 C ATOM 0 H PHE A 10 1.823 6.694 5.396 1.00 0.00 H new ATOM 0 HA PHE A 10 0.231 9.067 5.983 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.568 7.973 3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.458 6.672 4.246 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.591 6.818 3.372 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.606 10.414 4.499 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.582 8.111 2.744 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.597 11.710 3.873 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.588 10.561 2.991 1.00 0.00 H new ATOM 159 N SER A 11 -0.627 6.017 6.917 1.00 0.00 N ATOM 160 CA SER A 11 -1.487 5.268 7.824 1.00 0.00 C ATOM 161 C SER A 11 -1.300 5.738 9.263 1.00 0.00 C ATOM 162 O SER A 11 -2.206 5.622 10.089 1.00 0.00 O ATOM 163 CB SER A 11 -1.191 3.770 7.722 1.00 0.00 C ATOM 164 OG SER A 11 -1.582 3.091 8.903 1.00 0.00 O ATOM 0 H SER A 11 0.047 5.446 6.408 1.00 0.00 H new ATOM 0 HA SER A 11 -2.522 5.447 7.533 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.718 3.350 6.866 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.126 3.618 7.547 1.00 0.00 H new ATOM 0 HG SER A 11 -1.384 2.136 8.812 1.00 0.00 H new ATOM 170 N SER A 12 -0.118 6.270 9.556 1.00 0.00 N ATOM 171 CA SER A 12 0.191 6.755 10.896 1.00 0.00 C ATOM 172 C SER A 12 -0.193 8.223 11.045 1.00 0.00 C ATOM 173 O SER A 12 -0.812 8.619 12.033 1.00 0.00 O ATOM 174 CB SER A 12 1.681 6.573 11.197 1.00 0.00 C ATOM 175 OG SER A 12 1.993 7.006 12.509 1.00 0.00 O ATOM 0 H SER A 12 0.642 6.376 8.884 1.00 0.00 H new ATOM 0 HA SER A 12 -0.391 6.171 11.609 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.953 5.524 11.083 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.272 7.136 10.475 1.00 0.00 H new ATOM 0 HG SER A 12 2.950 6.878 12.677 1.00 0.00 H new ATOM 181 N LYS A 13 0.179 9.029 10.055 1.00 0.00 N ATOM 182 CA LYS A 13 -0.127 10.454 10.073 1.00 0.00 C ATOM 183 C LYS A 13 -1.634 10.687 10.079 1.00 0.00 C ATOM 184 O LYS A 13 -2.134 11.563 10.786 1.00 0.00 O ATOM 185 CB LYS A 13 0.502 11.146 8.861 1.00 0.00 C ATOM 186 CG LYS A 13 0.267 12.646 8.828 1.00 0.00 C ATOM 187 CD LYS A 13 1.383 13.401 9.531 1.00 0.00 C ATOM 188 CE LYS A 13 1.048 13.660 10.991 1.00 0.00 C ATOM 189 NZ LYS A 13 0.350 14.962 11.177 1.00 0.00 N ATOM 0 H LYS A 13 0.693 8.719 9.230 1.00 0.00 H new ATOM 0 HA LYS A 13 0.292 10.879 10.985 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.575 10.955 8.860 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.099 10.703 7.950 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.195 12.981 7.793 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.686 12.876 9.305 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.308 12.829 9.465 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.558 14.349 9.023 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.419 12.854 11.368 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.964 13.652 11.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.139 15.102 12.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.960 15.734 10.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.537 14.961 10.635 1.00 0.00 H new ATOM 203 N PHE A 14 -2.354 9.898 9.288 1.00 0.00 N ATOM 204 CA PHE A 14 -3.805 10.019 9.203 1.00 0.00 C ATOM 205 C PHE A 14 -4.479 8.680 9.489 1.00 0.00 C ATOM 206 O PHE A 14 -5.663 8.499 9.208 1.00 0.00 O ATOM 207 CB PHE A 14 -4.216 10.525 7.819 1.00 0.00 C ATOM 208 CG PHE A 14 -5.605 11.094 7.777 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.601 10.470 7.044 1.00 0.00 C ATOM 210 CD2 PHE A 14 -5.915 12.252 8.471 1.00 0.00 C ATOM 211 CE1 PHE A 14 -7.881 10.992 7.003 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.193 12.779 8.435 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.177 12.147 7.700 1.00 0.00 C ATOM 0 H PHE A 14 -1.956 9.168 8.697 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.130 10.738 9.955 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.509 11.289 7.496 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.147 9.704 7.105 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.375 9.566 6.498 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -5.149 12.749 9.047 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.648 10.497 6.426 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.421 13.683 8.980 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.176 12.555 7.670 1.00 0.00 H new TER 223 PHE A 14