USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 147 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 CYS N :NH3+ -115:sc= 0.0594 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -162:sc= -0.0865 (180deg=-0.608) USER MOD Single : A 6 MET CE :methyl 163:sc= -0.49 (180deg=-1.42) USER MOD Single : A 7 THR OG1 : rot 138:sc= -0.0949 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -3.2 K(o=-3.2,f=-5.6!) USER MOD Single : A 17 GLN : amide:sc= 0.325 K(o=0.32,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.364 1.522 2.599 1.00 0.00 N ATOM 2 CA CYS A 1 6.024 1.159 3.141 1.00 0.00 C ATOM 3 C CYS A 1 6.102 -0.031 4.108 1.00 0.00 C ATOM 4 O CYS A 1 7.147 -0.616 4.320 1.00 0.00 O ATOM 5 CB CYS A 1 5.077 0.801 1.991 1.00 0.00 C ATOM 6 SG CYS A 1 4.657 2.110 0.816 1.00 0.00 S ATOM 0 H1 CYS A 1 7.627 2.472 2.931 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.070 0.832 2.928 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.331 1.515 1.560 1.00 0.00 H new ATOM 0 HA CYS A 1 5.649 2.024 3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.523 -0.022 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.149 0.427 2.424 1.00 0.00 H new ATOM 13 N SER A 2 4.956 -0.334 4.660 1.00 0.00 N ATOM 14 CA SER A 2 4.798 -1.452 5.629 1.00 0.00 C ATOM 15 C SER A 2 3.774 -2.437 5.037 1.00 0.00 C ATOM 16 O SER A 2 2.616 -2.442 5.412 1.00 0.00 O ATOM 17 CB SER A 2 4.317 -0.848 6.972 1.00 0.00 C ATOM 18 OG SER A 2 4.142 -1.962 7.841 1.00 0.00 O ATOM 0 H SER A 2 4.091 0.171 4.468 1.00 0.00 H new ATOM 0 HA SER A 2 5.729 -1.989 5.810 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.049 -0.147 7.373 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.385 -0.298 6.845 1.00 0.00 H new ATOM 0 HG SER A 2 3.837 -1.648 8.718 1.00 0.00 H new ATOM 24 N CYS A 3 4.253 -3.241 4.121 1.00 0.00 N ATOM 25 CA CYS A 3 3.371 -4.251 3.455 1.00 0.00 C ATOM 26 C CYS A 3 3.135 -5.405 4.441 1.00 0.00 C ATOM 27 O CYS A 3 2.026 -5.873 4.599 1.00 0.00 O ATOM 28 CB CYS A 3 4.058 -4.776 2.195 1.00 0.00 C ATOM 29 SG CYS A 3 4.808 -3.585 1.056 1.00 0.00 S ATOM 0 H CYS A 3 5.222 -3.242 3.804 1.00 0.00 H new ATOM 0 HA CYS A 3 2.420 -3.799 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.838 -5.471 2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.323 -5.353 1.634 1.00 0.00 H new ATOM 34 N LYS A 4 4.204 -5.821 5.072 1.00 0.00 N ATOM 35 CA LYS A 4 4.158 -6.936 6.072 1.00 0.00 C ATOM 36 C LYS A 4 3.520 -8.227 5.493 1.00 0.00 C ATOM 37 O LYS A 4 2.347 -8.496 5.670 1.00 0.00 O ATOM 38 CB LYS A 4 3.367 -6.411 7.308 1.00 0.00 C ATOM 39 CG LYS A 4 3.664 -7.238 8.579 1.00 0.00 C ATOM 40 CD LYS A 4 5.085 -6.898 9.108 1.00 0.00 C ATOM 41 CE LYS A 4 5.326 -7.595 10.459 1.00 0.00 C ATOM 42 NZ LYS A 4 4.341 -7.111 11.470 1.00 0.00 N ATOM 0 H LYS A 4 5.133 -5.424 4.933 1.00 0.00 H new ATOM 0 HA LYS A 4 5.172 -7.220 6.354 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.624 -5.367 7.486 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.298 -6.444 7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.920 -7.023 9.346 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.594 -8.303 8.356 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.837 -7.217 8.386 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.191 -5.819 9.222 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.236 -8.675 10.341 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.341 -7.395 10.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.684 -7.338 12.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.227 -6.081 11.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.424 -7.576 11.312 1.00 0.00 H new ATOM 56 N ASP A 5 4.355 -8.965 4.803 1.00 0.00 N ATOM 57 CA ASP A 5 3.994 -10.265 4.139 1.00 0.00 C ATOM 58 C ASP A 5 2.978 -10.212 2.981 1.00 0.00 C ATOM 59 O ASP A 5 2.074 -11.019 2.887 1.00 0.00 O ATOM 60 CB ASP A 5 3.493 -11.256 5.245 1.00 0.00 C ATOM 61 CG ASP A 5 4.715 -11.878 5.957 1.00 0.00 C ATOM 62 OD1 ASP A 5 5.463 -11.111 6.546 1.00 0.00 O ATOM 63 OD2 ASP A 5 4.823 -13.093 5.863 1.00 0.00 O ATOM 0 H ASP A 5 5.331 -8.704 4.665 1.00 0.00 H new ATOM 0 HA ASP A 5 4.909 -10.595 3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.866 -10.730 5.965 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.879 -12.038 4.799 1.00 0.00 H new ATOM 68 N MET A 6 3.169 -9.246 2.122 1.00 0.00 N ATOM 69 CA MET A 6 2.279 -9.064 0.928 1.00 0.00 C ATOM 70 C MET A 6 3.210 -8.917 -0.289 1.00 0.00 C ATOM 71 O MET A 6 4.382 -9.232 -0.195 1.00 0.00 O ATOM 72 CB MET A 6 1.403 -7.789 1.089 1.00 0.00 C ATOM 73 CG MET A 6 0.456 -7.909 2.275 1.00 0.00 C ATOM 74 SD MET A 6 -1.032 -6.874 2.242 1.00 0.00 S ATOM 75 CE MET A 6 -0.402 -5.358 3.005 1.00 0.00 C ATOM 0 H MET A 6 3.919 -8.559 2.196 1.00 0.00 H new ATOM 0 HA MET A 6 1.602 -9.911 0.812 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.046 -6.919 1.222 1.00 0.00 H new ATOM 0 HB3 MET A 6 0.828 -7.624 0.178 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.144 -8.950 2.356 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.014 -7.672 3.181 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.082 -4.533 2.791 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.328 -5.497 4.084 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.584 -5.129 2.600 1.00 0.00 H new ATOM 85 N THR A 7 2.683 -8.451 -1.395 1.00 0.00 N ATOM 86 CA THR A 7 3.521 -8.277 -2.630 1.00 0.00 C ATOM 87 C THR A 7 3.883 -6.781 -2.723 1.00 0.00 C ATOM 88 O THR A 7 3.943 -6.116 -1.707 1.00 0.00 O ATOM 89 CB THR A 7 2.701 -8.718 -3.883 1.00 0.00 C ATOM 90 OG1 THR A 7 1.644 -7.773 -3.996 1.00 0.00 O ATOM 91 CG2 THR A 7 1.979 -10.066 -3.670 1.00 0.00 C ATOM 0 H THR A 7 1.705 -8.182 -1.499 1.00 0.00 H new ATOM 0 HA THR A 7 4.424 -8.886 -2.586 1.00 0.00 H new ATOM 0 HB THR A 7 3.378 -8.791 -4.734 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.525 -7.526 -4.937 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.423 -10.327 -4.571 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.714 -10.843 -3.459 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.289 -9.981 -2.830 1.00 0.00 H new ATOM 99 N ASP A 8 4.121 -6.294 -3.916 1.00 0.00 N ATOM 100 CA ASP A 8 4.473 -4.853 -4.094 1.00 0.00 C ATOM 101 C ASP A 8 3.258 -4.192 -4.749 1.00 0.00 C ATOM 102 O ASP A 8 2.664 -3.308 -4.171 1.00 0.00 O ATOM 103 CB ASP A 8 5.712 -4.728 -5.000 1.00 0.00 C ATOM 104 CG ASP A 8 6.152 -3.245 -5.102 1.00 0.00 C ATOM 105 OD1 ASP A 8 5.405 -2.474 -5.690 1.00 0.00 O ATOM 106 OD2 ASP A 8 7.219 -2.965 -4.576 1.00 0.00 O ATOM 0 H ASP A 8 4.086 -6.837 -4.779 1.00 0.00 H new ATOM 0 HA ASP A 8 4.711 -4.375 -3.144 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.527 -5.330 -4.599 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.487 -5.117 -5.993 1.00 0.00 H new ATOM 111 N LYS A 9 2.923 -4.635 -5.932 1.00 0.00 N ATOM 112 CA LYS A 9 1.748 -4.075 -6.678 1.00 0.00 C ATOM 113 C LYS A 9 0.524 -3.874 -5.762 1.00 0.00 C ATOM 114 O LYS A 9 -0.126 -2.845 -5.789 1.00 0.00 O ATOM 115 CB LYS A 9 1.437 -5.036 -7.820 1.00 0.00 C ATOM 116 CG LYS A 9 0.337 -4.429 -8.723 1.00 0.00 C ATOM 117 CD LYS A 9 0.242 -5.204 -10.050 1.00 0.00 C ATOM 118 CE LYS A 9 1.475 -4.934 -10.938 1.00 0.00 C ATOM 119 NZ LYS A 9 1.313 -5.678 -12.219 1.00 0.00 N ATOM 0 H LYS A 9 3.422 -5.376 -6.425 1.00 0.00 H new ATOM 0 HA LYS A 9 1.991 -3.086 -7.066 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.337 -5.226 -8.404 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.107 -5.995 -7.422 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.623 -4.459 -8.208 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.559 -3.381 -8.922 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.163 -6.272 -9.847 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.664 -4.913 -10.581 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.575 -3.866 -11.131 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.385 -5.252 -10.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.138 -5.505 -12.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.236 -6.696 -12.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.452 -5.353 -12.703 1.00 0.00 H new ATOM 133 N GLU A 10 0.256 -4.874 -4.962 1.00 0.00 N ATOM 134 CA GLU A 10 -0.898 -4.826 -4.015 1.00 0.00 C ATOM 135 C GLU A 10 -0.552 -3.781 -2.944 1.00 0.00 C ATOM 136 O GLU A 10 -1.264 -2.810 -2.777 1.00 0.00 O ATOM 137 CB GLU A 10 -1.070 -6.214 -3.382 1.00 0.00 C ATOM 138 CG GLU A 10 -1.338 -7.285 -4.475 1.00 0.00 C ATOM 139 CD GLU A 10 -1.365 -8.717 -3.884 1.00 0.00 C ATOM 140 OE1 GLU A 10 -0.967 -8.889 -2.740 1.00 0.00 O ATOM 141 OE2 GLU A 10 -1.789 -9.577 -4.637 1.00 0.00 O ATOM 0 H GLU A 10 0.798 -5.737 -4.925 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.829 -4.557 -4.515 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.174 -6.477 -2.820 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.897 -6.196 -2.673 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.290 -7.075 -4.963 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.566 -7.223 -5.242 1.00 0.00 H new ATOM 148 N CYS A 11 0.539 -4.040 -2.259 1.00 0.00 N ATOM 149 CA CYS A 11 1.044 -3.132 -1.173 1.00 0.00 C ATOM 150 C CYS A 11 0.815 -1.655 -1.516 1.00 0.00 C ATOM 151 O CYS A 11 0.306 -0.888 -0.726 1.00 0.00 O ATOM 152 CB CYS A 11 2.542 -3.347 -0.959 1.00 0.00 C ATOM 153 SG CYS A 11 3.297 -2.418 0.399 1.00 0.00 S ATOM 0 H CYS A 11 1.117 -4.866 -2.412 1.00 0.00 H new ATOM 0 HA CYS A 11 0.488 -3.377 -0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.714 -4.409 -0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.061 -3.087 -1.882 1.00 0.00 H new ATOM 158 N LEU A 12 1.213 -1.305 -2.711 1.00 0.00 N ATOM 159 CA LEU A 12 1.064 0.087 -3.209 1.00 0.00 C ATOM 160 C LEU A 12 -0.376 0.555 -3.079 1.00 0.00 C ATOM 161 O LEU A 12 -0.635 1.546 -2.433 1.00 0.00 O ATOM 162 CB LEU A 12 1.501 0.142 -4.657 1.00 0.00 C ATOM 163 CG LEU A 12 3.031 -0.123 -4.846 1.00 0.00 C ATOM 164 CD1 LEU A 12 3.521 0.883 -5.883 1.00 0.00 C ATOM 165 CD2 LEU A 12 3.905 -0.004 -3.560 1.00 0.00 C ATOM 0 H LEU A 12 1.646 -1.946 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 12 1.689 0.749 -2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.937 -0.595 -5.229 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.254 1.121 -5.068 1.00 0.00 H new ATOM 0 HG LEU A 12 3.142 -1.163 -5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.588 0.740 -6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.982 0.733 -6.818 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.344 1.895 -5.520 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.947 -0.208 -3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.819 1.004 -3.154 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.561 -0.725 -2.818 1.00 0.00 H new ATOM 177 N TYR A 13 -1.277 -0.167 -3.695 1.00 0.00 N ATOM 178 CA TYR A 13 -2.731 0.208 -3.628 1.00 0.00 C ATOM 179 C TYR A 13 -3.180 0.629 -2.203 1.00 0.00 C ATOM 180 O TYR A 13 -4.157 1.338 -2.050 1.00 0.00 O ATOM 181 CB TYR A 13 -3.571 -0.993 -4.124 1.00 0.00 C ATOM 182 CG TYR A 13 -5.027 -0.528 -4.346 1.00 0.00 C ATOM 183 CD1 TYR A 13 -5.946 -0.502 -3.311 1.00 0.00 C ATOM 184 CD2 TYR A 13 -5.436 -0.117 -5.603 1.00 0.00 C ATOM 185 CE1 TYR A 13 -7.239 -0.073 -3.526 1.00 0.00 C ATOM 186 CE2 TYR A 13 -6.730 0.311 -5.816 1.00 0.00 C ATOM 187 CZ TYR A 13 -7.642 0.336 -4.783 1.00 0.00 C ATOM 188 OH TYR A 13 -8.937 0.763 -5.005 1.00 0.00 O ATOM 0 H TYR A 13 -1.073 -1.002 -4.244 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.887 1.078 -4.266 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.155 -1.386 -5.052 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.541 -1.801 -3.393 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.647 -0.821 -2.324 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.735 -0.132 -6.425 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.942 -0.057 -2.706 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.032 0.630 -6.803 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.042 1.013 -5.947 1.00 0.00 H new ATOM 198 N PHE A 14 -2.442 0.172 -1.219 1.00 0.00 N ATOM 199 CA PHE A 14 -2.730 0.477 0.221 1.00 0.00 C ATOM 200 C PHE A 14 -1.877 1.677 0.699 1.00 0.00 C ATOM 201 O PHE A 14 -2.391 2.587 1.322 1.00 0.00 O ATOM 202 CB PHE A 14 -2.388 -0.772 1.076 1.00 0.00 C ATOM 203 CG PHE A 14 -2.780 -2.073 0.347 1.00 0.00 C ATOM 204 CD1 PHE A 14 -3.895 -2.155 -0.469 1.00 0.00 C ATOM 205 CD2 PHE A 14 -1.983 -3.189 0.499 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.203 -3.330 -1.119 1.00 0.00 C ATOM 207 CE2 PHE A 14 -2.288 -4.365 -0.149 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.398 -4.435 -0.961 1.00 0.00 C ATOM 0 H PHE A 14 -1.624 -0.420 -1.360 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.784 0.732 0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.321 -0.783 1.297 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.910 -0.716 2.031 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.529 -1.290 -0.597 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.110 -3.140 1.133 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.076 -3.384 -1.752 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.657 -5.232 -0.021 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.636 -5.356 -1.473 1.00 0.00 H new ATOM 218 N CYS A 15 -0.603 1.635 0.390 1.00 0.00 N ATOM 219 CA CYS A 15 0.358 2.720 0.785 1.00 0.00 C ATOM 220 C CYS A 15 0.586 3.794 -0.307 1.00 0.00 C ATOM 221 O CYS A 15 0.486 4.969 -0.006 1.00 0.00 O ATOM 222 CB CYS A 15 1.667 2.022 1.161 1.00 0.00 C ATOM 223 SG CYS A 15 3.081 3.019 1.693 1.00 0.00 S ATOM 0 H CYS A 15 -0.175 0.872 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.062 3.281 1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.444 1.316 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.985 1.436 0.299 1.00 0.00 H new ATOM 228 N HIS A 16 0.877 3.393 -1.522 1.00 0.00 N ATOM 229 CA HIS A 16 1.108 4.384 -2.633 1.00 0.00 C ATOM 230 C HIS A 16 -0.226 4.677 -3.344 1.00 0.00 C ATOM 231 O HIS A 16 -0.715 5.787 -3.282 1.00 0.00 O ATOM 232 CB HIS A 16 2.104 3.815 -3.658 1.00 0.00 C ATOM 233 CG HIS A 16 3.505 3.663 -3.056 1.00 0.00 C ATOM 234 ND1 HIS A 16 4.553 3.346 -3.739 1.00 0.00 N ATOM 235 CD2 HIS A 16 3.977 3.809 -1.765 1.00 0.00 C ATOM 236 CE1 HIS A 16 5.584 3.298 -2.962 1.00 0.00 C ATOM 237 NE2 HIS A 16 5.272 3.578 -1.723 1.00 0.00 N ATOM 0 H HIS A 16 0.966 2.415 -1.798 1.00 0.00 H new ATOM 0 HA HIS A 16 1.515 5.300 -2.206 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.751 2.846 -4.010 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.149 4.472 -4.526 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.370 4.075 -0.912 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.582 3.056 -3.295 1.00 0.00 H new ATOM 0 HE2 HIS A 16 5.890 3.610 -0.912 1.00 0.00 H new ATOM 245 N GLN A 17 -0.762 3.674 -3.998 1.00 0.00 N ATOM 246 CA GLN A 17 -2.061 3.779 -4.739 1.00 0.00 C ATOM 247 C GLN A 17 -2.007 4.757 -5.929 1.00 0.00 C ATOM 248 O GLN A 17 -2.872 5.597 -6.093 1.00 0.00 O ATOM 249 CB GLN A 17 -3.141 4.196 -3.714 1.00 0.00 C ATOM 250 CG GLN A 17 -4.557 3.958 -4.260 1.00 0.00 C ATOM 251 CD GLN A 17 -5.566 4.482 -3.232 1.00 0.00 C ATOM 252 OE1 GLN A 17 -6.012 5.610 -3.296 1.00 0.00 O ATOM 253 NE2 GLN A 17 -5.942 3.690 -2.267 1.00 0.00 N ATOM 0 H GLN A 17 -0.334 2.750 -4.050 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.296 2.813 -5.185 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.006 3.631 -2.792 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.019 5.250 -3.463 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.687 4.470 -5.214 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.719 2.896 -4.443 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.569 2.742 -2.211 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.609 4.018 -1.568 1.00 0.00 H new ATOM 262 N ASP A 18 -0.967 4.603 -6.715 1.00 0.00 N ATOM 263 CA ASP A 18 -0.722 5.446 -7.935 1.00 0.00 C ATOM 264 C ASP A 18 -1.998 6.057 -8.553 1.00 0.00 C ATOM 265 O ASP A 18 -2.187 7.259 -8.536 1.00 0.00 O ATOM 266 CB ASP A 18 -0.004 4.564 -8.961 1.00 0.00 C ATOM 267 CG ASP A 18 0.120 5.292 -10.315 1.00 0.00 C ATOM 268 OD1 ASP A 18 0.859 6.263 -10.350 1.00 0.00 O ATOM 269 OD2 ASP A 18 -0.537 4.836 -11.235 1.00 0.00 O ATOM 0 H ASP A 18 -0.248 3.898 -6.554 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.119 6.304 -7.636 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.987 4.301 -8.592 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.552 3.631 -9.093 1.00 0.00 H new ATOM 274 N VAL A 19 -2.821 5.181 -9.076 1.00 0.00 N ATOM 275 CA VAL A 19 -4.105 5.592 -9.718 1.00 0.00 C ATOM 276 C VAL A 19 -5.282 4.927 -9.015 1.00 0.00 C ATOM 277 O VAL A 19 -5.185 3.833 -8.489 1.00 0.00 O ATOM 278 CB VAL A 19 -4.064 5.188 -11.218 1.00 0.00 C ATOM 279 CG1 VAL A 19 -3.692 3.695 -11.375 1.00 0.00 C ATOM 280 CG2 VAL A 19 -5.424 5.420 -11.922 1.00 0.00 C ATOM 0 H VAL A 19 -2.651 4.175 -9.084 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.231 6.672 -9.636 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.308 5.820 -11.684 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.669 3.435 -12.433 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.710 3.517 -10.936 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.434 3.080 -10.866 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.347 5.124 -12.968 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.194 4.824 -11.432 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.689 6.476 -11.862 1.00 0.00 H new ATOM 290 N ILE A 20 -6.358 5.658 -9.050 1.00 0.00 N ATOM 291 CA ILE A 20 -7.636 5.212 -8.428 1.00 0.00 C ATOM 292 C ILE A 20 -8.802 5.764 -9.270 1.00 0.00 C ATOM 293 O ILE A 20 -9.539 6.655 -8.894 1.00 0.00 O ATOM 294 CB ILE A 20 -7.637 5.712 -6.944 1.00 0.00 C ATOM 295 CG1 ILE A 20 -8.976 5.272 -6.264 1.00 0.00 C ATOM 296 CG2 ILE A 20 -7.413 7.244 -6.872 1.00 0.00 C ATOM 297 CD1 ILE A 20 -8.920 5.489 -4.745 1.00 0.00 C ATOM 0 H ILE A 20 -6.407 6.574 -9.497 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.747 4.128 -8.410 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.808 5.259 -6.400 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.806 5.840 -6.686 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.168 4.221 -6.478 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.418 7.564 -5.830 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.452 7.493 -7.323 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.211 7.754 -7.412 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.863 5.175 -4.298 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.105 4.901 -4.323 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.752 6.545 -4.534 1.00 0.00 H new