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+ 169:sc= -0.0418 (180deg=-0.269) USER MOD Single : A 3 ASN : amide:sc= 0.33 X(o=0.33,f=0) USER MOD Single : A 4 THR OG1 : rot -61:sc= 0.691 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 -86:sc= -0.0546 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.397 0.843 -0.435 1.00 0.00 N ATOM 2 CA MET A 1 3.227 0.542 -1.596 1.00 0.00 C ATOM 3 C MET A 1 3.958 -0.784 -1.413 1.00 0.00 C ATOM 4 O MET A 1 5.030 -0.994 -1.978 1.00 0.00 O ATOM 5 CB MET A 1 4.238 1.667 -1.832 1.00 0.00 C ATOM 6 CG MET A 1 4.451 1.993 -3.301 1.00 0.00 C ATOM 7 SD MET A 1 6.162 2.423 -3.675 1.00 0.00 S ATOM 8 CE MET A 1 6.182 2.213 -5.454 1.00 0.00 C ATOM 0 H1 MET A 1 2.058 1.824 -0.495 1.00 0.00 H new ATOM 0 H2 MET A 1 1.583 0.196 -0.413 1.00 0.00 H new ATOM 0 H3 MET A 1 2.957 0.723 0.433 1.00 0.00 H new ATOM 0 HA MET A 1 2.575 0.460 -2.466 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.898 2.564 -1.315 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.193 1.385 -1.388 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.155 1.136 -3.906 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.802 2.822 -3.583 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.176 2.443 -5.836 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.927 1.182 -5.702 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.454 2.886 -5.908 1.00 0.00 H new ATOM 18 N GLU A 2 3.370 -1.674 -0.619 1.00 0.00 N ATOM 19 CA GLU A 2 3.968 -2.979 -0.362 1.00 0.00 C ATOM 20 C GLU A 2 5.306 -2.833 0.356 1.00 0.00 C ATOM 21 O GLU A 2 6.178 -3.693 0.246 1.00 0.00 O ATOM 22 CB GLU A 2 4.161 -3.744 -1.673 1.00 0.00 C ATOM 23 CG GLU A 2 2.946 -3.705 -2.585 1.00 0.00 C ATOM 24 CD GLU A 2 2.955 -4.816 -3.617 1.00 0.00 C ATOM 25 OE1 GLU A 2 3.920 -4.883 -4.406 1.00 0.00 O ATOM 26 OE2 GLU A 2 1.997 -5.617 -3.636 1.00 0.00 O ATOM 0 H GLU A 2 2.482 -1.515 -0.143 1.00 0.00 H new ATOM 0 HA GLU A 2 3.290 -3.540 0.281 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.017 -3.328 -2.204 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.401 -4.783 -1.446 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.041 -3.782 -1.982 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.909 -2.742 -3.094 1.00 0.00 H new ATOM 33 N ASN A 3 5.460 -1.736 1.090 1.00 0.00 N ATOM 34 CA ASN A 3 6.693 -1.475 1.825 1.00 0.00 C ATOM 35 C ASN A 3 6.393 -0.848 3.184 1.00 0.00 C ATOM 36 O ASN A 3 5.234 -0.650 3.547 1.00 0.00 O ATOM 37 CB ASN A 3 7.608 -0.554 1.017 1.00 0.00 C ATOM 38 CG ASN A 3 8.394 -1.303 -0.042 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.431 -1.901 0.245 1.00 0.00 O ATOM 40 ND2 ASN A 3 7.901 -1.275 -1.275 1.00 0.00 N ATOM 0 H ASN A 3 4.747 -1.014 1.192 1.00 0.00 H new ATOM 0 HA ASN A 3 7.199 -2.427 1.987 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.009 0.221 0.540 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.301 -0.051 1.692 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.385 -1.762 -2.029 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.038 -0.767 -1.468 1.00 0.00 H new ATOM 47 N THR A 4 7.448 -0.538 3.931 1.00 0.00 N ATOM 48 CA THR A 4 7.299 0.066 5.249 1.00 0.00 C ATOM 49 C THR A 4 7.831 1.495 5.263 1.00 0.00 C ATOM 50 O THR A 4 8.849 1.782 5.893 1.00 0.00 O ATOM 51 CB THR A 4 8.033 -0.753 6.328 1.00 0.00 C ATOM 52 OG1 THR A 4 8.039 -0.036 7.568 1.00 0.00 O ATOM 53 CG2 THR A 4 9.462 -1.052 5.902 1.00 0.00 C ATOM 0 H THR A 4 8.415 -0.695 3.646 1.00 0.00 H new ATOM 0 HA THR A 4 6.232 0.076 5.473 1.00 0.00 H new ATOM 0 HB THR A 4 7.505 -1.698 6.458 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.512 0.815 7.452 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.960 -1.631 6.680 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.453 -1.623 4.974 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.999 -0.116 5.747 1.00 0.00 H new ATOM 61 N SER A 5 7.135 2.387 4.565 1.00 0.00 N ATOM 62 CA SER A 5 7.540 3.786 4.495 1.00 0.00 C ATOM 63 C SER A 5 6.365 4.671 4.091 1.00 0.00 C ATOM 64 O SER A 5 6.053 5.653 4.766 1.00 0.00 O ATOM 65 CB SER A 5 8.688 3.957 3.499 1.00 0.00 C ATOM 66 OG SER A 5 8.634 5.227 2.871 1.00 0.00 O ATOM 0 H SER A 5 6.289 2.166 4.040 1.00 0.00 H new ATOM 0 HA SER A 5 7.879 4.091 5.485 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.641 3.843 4.015 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.639 3.172 2.744 1.00 0.00 H new ATOM 0 HG SER A 5 9.379 5.312 2.240 1.00 0.00 H new ATOM 72 N ILE A 6 5.718 4.317 2.986 1.00 0.00 N ATOM 73 CA ILE A 6 4.577 5.078 2.492 1.00 0.00 C ATOM 74 C ILE A 6 3.295 4.679 3.216 1.00 0.00 C ATOM 75 O ILE A 6 2.585 5.526 3.759 1.00 0.00 O ATOM 76 CB ILE A 6 4.381 4.880 0.978 1.00 0.00 C ATOM 77 CG1 ILE A 6 5.640 5.304 0.219 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.173 5.667 0.492 1.00 0.00 C ATOM 79 CD1 ILE A 6 5.611 4.943 -1.250 1.00 0.00 C ATOM 0 H ILE A 6 5.964 3.508 2.416 1.00 0.00 H new ATOM 0 HA ILE A 6 4.790 6.129 2.688 1.00 0.00 H new ATOM 0 HB ILE A 6 4.202 3.822 0.785 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.768 6.382 0.317 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.509 4.836 0.683 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.048 5.516 -0.580 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.280 5.322 1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.324 6.727 0.694 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.535 5.274 -1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.515 3.863 -1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.762 5.432 -1.728 1.00 0.00 H new ATOM 91 N THR A 7 3.004 3.382 3.221 1.00 0.00 N ATOM 92 CA THR A 7 1.809 2.869 3.878 1.00 0.00 C ATOM 93 C THR A 7 1.784 3.255 5.353 1.00 0.00 C ATOM 94 O THR A 7 0.717 3.456 5.934 1.00 0.00 O ATOM 95 CB THR A 7 1.715 1.336 3.759 1.00 0.00 C ATOM 96 OG1 THR A 7 0.452 0.882 4.258 1.00 0.00 O ATOM 97 CG2 THR A 7 2.842 0.664 4.529 1.00 0.00 C ATOM 0 H THR A 7 3.580 2.667 2.777 1.00 0.00 H new ATOM 0 HA THR A 7 0.954 3.318 3.373 1.00 0.00 H new ATOM 0 HB THR A 7 1.806 1.069 2.706 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.400 -0.093 4.177 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.755 -0.418 4.431 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.802 0.989 4.127 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.778 0.939 5.582 1.00 0.00 H new ATOM 105 N ILE A 8 2.965 3.357 5.953 1.00 0.00 N ATOM 106 CA ILE A 8 3.078 3.721 7.360 1.00 0.00 C ATOM 107 C ILE A 8 3.036 5.235 7.541 1.00 0.00 C ATOM 108 O ILE A 8 2.503 5.736 8.530 1.00 0.00 O ATOM 109 CB ILE A 8 4.378 3.176 7.980 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.595 3.748 7.250 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.391 1.656 7.932 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.241 4.910 7.972 1.00 0.00 C ATOM 0 H ILE A 8 3.857 3.193 5.487 1.00 0.00 H new ATOM 0 HA ILE A 8 2.226 3.273 7.872 1.00 0.00 H new ATOM 0 HB ILE A 8 4.424 3.487 9.024 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.334 2.957 7.117 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.292 4.072 6.254 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.316 1.286 8.374 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.540 1.267 8.492 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.326 1.324 6.896 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.097 5.265 7.398 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.517 5.718 8.082 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.575 4.586 8.958 1.00 0.00 H new ATOM 124 N GLU A 9 3.602 5.956 6.579 1.00 0.00 N ATOM 125 CA GLU A 9 3.629 7.413 6.633 1.00 0.00 C ATOM 126 C GLU A 9 2.216 7.986 6.572 1.00 0.00 C ATOM 127 O GLU A 9 1.922 9.010 7.189 1.00 0.00 O ATOM 128 CB GLU A 9 4.467 7.973 5.482 1.00 0.00 C ATOM 129 CG GLU A 9 4.371 9.483 5.337 1.00 0.00 C ATOM 130 CD GLU A 9 5.627 10.093 4.746 1.00 0.00 C ATOM 131 OE1 GLU A 9 5.778 11.330 4.823 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.459 9.334 4.206 1.00 0.00 O ATOM 0 H GLU A 9 4.048 5.556 5.753 1.00 0.00 H new ATOM 0 HA GLU A 9 4.082 7.707 7.580 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.510 7.697 5.636 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.147 7.506 4.550 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.519 9.730 4.704 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.181 9.927 6.314 1.00 0.00 H new ATOM 139 N PHE A 10 1.344 7.318 5.824 1.00 0.00 N ATOM 140 CA PHE A 10 -0.038 7.760 5.680 1.00 0.00 C ATOM 141 C PHE A 10 -0.885 7.285 6.857 1.00 0.00 C ATOM 142 O PHE A 10 -1.669 8.050 7.420 1.00 0.00 O ATOM 143 CB PHE A 10 -0.629 7.239 4.369 1.00 0.00 C ATOM 144 CG PHE A 10 -1.819 8.023 3.895 1.00 0.00 C ATOM 145 CD1 PHE A 10 -3.104 7.541 4.088 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.654 9.241 3.256 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.202 8.260 3.653 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.747 9.964 2.819 1.00 0.00 C ATOM 149 CZ PHE A 10 -4.023 9.473 3.017 1.00 0.00 C ATOM 0 H PHE A 10 1.570 6.468 5.308 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.045 8.850 5.665 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.141 7.261 3.598 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.919 6.196 4.499 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.249 6.593 4.584 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.659 9.630 3.098 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.198 7.874 3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.604 10.913 2.323 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.879 10.036 2.675 1.00 0.00 H new ATOM 159 N SER A 11 -0.723 6.018 7.223 1.00 0.00 N ATOM 160 CA SER A 11 -1.475 5.439 8.329 1.00 0.00 C ATOM 161 C SER A 11 -1.103 6.108 9.649 1.00 0.00 C ATOM 162 O SER A 11 -1.900 6.145 10.586 1.00 0.00 O ATOM 163 CB SER A 11 -1.217 3.934 8.417 1.00 0.00 C ATOM 164 OG SER A 11 -2.164 3.208 7.652 1.00 0.00 O ATOM 0 H SER A 11 -0.077 5.372 6.769 1.00 0.00 H new ATOM 0 HA SER A 11 -2.535 5.608 8.142 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.211 3.713 8.061 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.264 3.614 9.458 1.00 0.00 H new ATOM 0 HG SER A 11 -1.976 2.249 7.724 1.00 0.00 H new ATOM 170 N SER A 12 0.115 6.637 9.714 1.00 0.00 N ATOM 171 CA SER A 12 0.596 7.302 10.919 1.00 0.00 C ATOM 172 C SER A 12 0.084 8.737 10.989 1.00 0.00 C ATOM 173 O SER A 12 -0.447 9.171 12.012 1.00 0.00 O ATOM 174 CB SER A 12 2.125 7.292 10.956 1.00 0.00 C ATOM 175 OG SER A 12 2.665 8.164 9.979 1.00 0.00 O ATOM 0 H SER A 12 0.786 6.618 8.946 1.00 0.00 H new ATOM 0 HA SER A 12 0.215 6.756 11.782 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.470 7.592 11.946 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.489 6.279 10.785 1.00 0.00 H new ATOM 0 HG SER A 12 2.748 7.688 9.126 1.00 0.00 H new ATOM 181 N LYS A 13 0.247 9.471 9.893 1.00 0.00 N ATOM 182 CA LYS A 13 -0.199 10.857 9.826 1.00 0.00 C ATOM 183 C LYS A 13 -1.680 10.970 10.174 1.00 0.00 C ATOM 184 O LYS A 13 -2.078 11.817 10.974 1.00 0.00 O ATOM 185 CB LYS A 13 0.052 11.429 8.429 1.00 0.00 C ATOM 186 CG LYS A 13 -0.037 12.944 8.367 1.00 0.00 C ATOM 187 CD LYS A 13 1.281 13.596 8.751 1.00 0.00 C ATOM 188 CE LYS A 13 2.216 13.709 7.556 1.00 0.00 C ATOM 189 NZ LYS A 13 3.647 13.667 7.966 1.00 0.00 N ATOM 0 H LYS A 13 0.685 9.128 9.038 1.00 0.00 H new ATOM 0 HA LYS A 13 0.373 11.431 10.555 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.040 11.117 8.090 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.672 11.002 7.735 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.316 13.252 7.359 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.824 13.291 9.036 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.092 14.588 9.161 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.762 13.013 9.536 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.014 12.896 6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.017 14.640 7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.252 13.747 7.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.846 14.458 8.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.843 12.767 8.449 1.00 0.00 H new ATOM 203 N PHE A 14 -2.492 10.109 9.570 1.00 0.00 N ATOM 204 CA PHE A 14 -3.930 10.112 9.816 1.00 0.00 C ATOM 205 C PHE A 14 -4.521 8.721 9.602 1.00 0.00 C ATOM 206 O PHE A 14 -4.051 7.960 8.758 1.00 0.00 O ATOM 207 CB PHE A 14 -4.624 11.120 8.899 1.00 0.00 C ATOM 208 CG PHE A 14 -4.663 12.513 9.460 1.00 0.00 C ATOM 209 CD1 PHE A 14 -5.361 12.786 10.625 1.00 0.00 C ATOM 210 CD2 PHE A 14 -4.001 13.550 8.822 1.00 0.00 C ATOM 211 CE1 PHE A 14 -5.398 14.067 11.143 1.00 0.00 C ATOM 212 CE2 PHE A 14 -4.035 14.833 9.335 1.00 0.00 C ATOM 213 CZ PHE A 14 -4.734 15.091 10.498 1.00 0.00 C ATOM 0 H PHE A 14 -2.179 9.400 8.907 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.095 10.402 10.854 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.110 11.138 7.938 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.644 10.785 8.709 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.882 11.989 11.134 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.452 13.353 7.913 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.946 14.267 12.052 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.516 15.632 8.827 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.761 16.092 10.902 1.00 0.00 H new TER 223 PHE A 14