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+ -102:sc= 0.181 (180deg=0.00169) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.056 (180deg=-0.413) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0681 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 :FLIP no HD1:sc= -0.582 F(o=-1.5,f=-0.58) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.688 3.213 4.455 1.00 0.00 N ATOM 2 CA CYS A 1 4.785 2.130 4.942 1.00 0.00 C ATOM 3 C CYS A 1 5.533 0.787 4.951 1.00 0.00 C ATOM 4 O CYS A 1 6.701 0.723 4.617 1.00 0.00 O ATOM 5 CB CYS A 1 3.566 2.006 4.023 1.00 0.00 C ATOM 6 SG CYS A 1 2.586 3.478 3.645 1.00 0.00 S ATOM 0 H1 CYS A 1 6.034 3.766 5.265 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.495 2.792 3.952 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.165 3.837 3.808 1.00 0.00 H new ATOM 0 HA CYS A 1 4.460 2.381 5.952 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.911 1.591 3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.895 1.271 4.467 1.00 0.00 H new ATOM 13 N SER A 2 4.826 -0.243 5.342 1.00 0.00 N ATOM 14 CA SER A 2 5.415 -1.619 5.405 1.00 0.00 C ATOM 15 C SER A 2 4.619 -2.568 4.494 1.00 0.00 C ATOM 16 O SER A 2 3.438 -2.375 4.274 1.00 0.00 O ATOM 17 CB SER A 2 5.358 -2.128 6.855 1.00 0.00 C ATOM 18 OG SER A 2 6.087 -1.165 7.599 1.00 0.00 O ATOM 0 H SER A 2 3.848 -0.189 5.626 1.00 0.00 H new ATOM 0 HA SER A 2 6.451 -1.587 5.068 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.330 -2.207 7.208 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.803 -3.119 6.945 1.00 0.00 H new ATOM 0 HG SER A 2 6.095 -1.420 8.545 1.00 0.00 H new ATOM 24 N CYS A 3 5.308 -3.563 3.999 1.00 0.00 N ATOM 25 CA CYS A 3 4.703 -4.593 3.096 1.00 0.00 C ATOM 26 C CYS A 3 5.003 -5.957 3.736 1.00 0.00 C ATOM 27 O CYS A 3 5.845 -6.708 3.279 1.00 0.00 O ATOM 28 CB CYS A 3 5.336 -4.489 1.696 1.00 0.00 C ATOM 29 SG CYS A 3 5.229 -2.921 0.797 1.00 0.00 S ATOM 0 H CYS A 3 6.299 -3.710 4.189 1.00 0.00 H new ATOM 0 HA CYS A 3 3.629 -4.452 2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.392 -4.741 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.881 -5.258 1.071 1.00 0.00 H new ATOM 34 N LYS A 4 4.280 -6.217 4.798 1.00 0.00 N ATOM 35 CA LYS A 4 4.428 -7.491 5.567 1.00 0.00 C ATOM 36 C LYS A 4 3.220 -8.412 5.366 1.00 0.00 C ATOM 37 O LYS A 4 2.162 -8.192 5.925 1.00 0.00 O ATOM 38 CB LYS A 4 4.573 -7.173 7.073 1.00 0.00 C ATOM 39 CG LYS A 4 5.825 -6.318 7.374 1.00 0.00 C ATOM 40 CD LYS A 4 7.112 -7.157 7.140 1.00 0.00 C ATOM 41 CE LYS A 4 8.349 -6.356 7.588 1.00 0.00 C ATOM 42 NZ LYS A 4 8.308 -6.100 9.060 1.00 0.00 N ATOM 0 H LYS A 4 3.575 -5.582 5.173 1.00 0.00 H new ATOM 0 HA LYS A 4 5.317 -8.003 5.199 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.684 -6.645 7.418 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.629 -8.105 7.635 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.835 -5.436 6.734 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.794 -5.964 8.404 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.053 -8.093 7.696 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.200 -7.418 6.085 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.256 -6.906 7.335 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.389 -5.409 7.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.262 -5.858 9.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.660 -5.311 9.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.974 -6.953 9.552 1.00 0.00 H new ATOM 56 N ASP A 5 3.462 -9.402 4.543 1.00 0.00 N ATOM 57 CA ASP A 5 2.494 -10.477 4.141 1.00 0.00 C ATOM 58 C ASP A 5 1.750 -9.989 2.886 1.00 0.00 C ATOM 59 O ASP A 5 0.569 -10.212 2.694 1.00 0.00 O ATOM 60 CB ASP A 5 1.498 -10.762 5.307 1.00 0.00 C ATOM 61 CG ASP A 5 0.971 -12.209 5.231 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.217 -12.479 4.310 1.00 0.00 O ATOM 63 OD2 ASP A 5 1.354 -12.970 6.106 1.00 0.00 O ATOM 0 H ASP A 5 4.372 -9.515 4.096 1.00 0.00 H new ATOM 0 HA ASP A 5 3.017 -11.408 3.923 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.994 -10.600 6.264 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.663 -10.063 5.258 1.00 0.00 H new ATOM 68 N MET A 6 2.517 -9.319 2.067 1.00 0.00 N ATOM 69 CA MET A 6 2.024 -8.747 0.779 1.00 0.00 C ATOM 70 C MET A 6 3.044 -9.024 -0.331 1.00 0.00 C ATOM 71 O MET A 6 4.051 -9.670 -0.114 1.00 0.00 O ATOM 72 CB MET A 6 1.824 -7.218 0.943 1.00 0.00 C ATOM 73 CG MET A 6 0.646 -6.906 1.881 1.00 0.00 C ATOM 74 SD MET A 6 1.018 -6.297 3.546 1.00 0.00 S ATOM 75 CE MET A 6 0.689 -4.534 3.268 1.00 0.00 C ATOM 0 H MET A 6 3.505 -9.138 2.246 1.00 0.00 H new ATOM 0 HA MET A 6 1.074 -9.210 0.511 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.735 -6.770 1.339 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.645 -6.766 -0.032 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.015 -6.166 1.389 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.052 -7.814 1.983 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.864 -3.981 4.191 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.352 -4.159 2.489 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.347 -4.402 2.957 1.00 0.00 H new ATOM 85 N THR A 7 2.736 -8.513 -1.495 1.00 0.00 N ATOM 86 CA THR A 7 3.617 -8.683 -2.692 1.00 0.00 C ATOM 87 C THR A 7 4.256 -7.297 -2.917 1.00 0.00 C ATOM 88 O THR A 7 5.015 -6.847 -2.077 1.00 0.00 O ATOM 89 CB THR A 7 2.716 -9.142 -3.890 1.00 0.00 C ATOM 90 OG1 THR A 7 1.666 -8.183 -3.996 1.00 0.00 O ATOM 91 CG2 THR A 7 2.004 -10.473 -3.557 1.00 0.00 C ATOM 0 H THR A 7 1.890 -7.971 -1.671 1.00 0.00 H new ATOM 0 HA THR A 7 4.399 -9.434 -2.577 1.00 0.00 H new ATOM 0 HB THR A 7 3.331 -9.245 -4.784 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.073 -8.427 -4.737 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.384 -10.775 -4.401 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.748 -11.244 -3.360 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.377 -10.340 -2.675 1.00 0.00 H new ATOM 99 N ASP A 8 3.943 -6.668 -4.020 1.00 0.00 N ATOM 100 CA ASP A 8 4.486 -5.317 -4.353 1.00 0.00 C ATOM 101 C ASP A 8 3.290 -4.449 -4.742 1.00 0.00 C ATOM 102 O ASP A 8 2.950 -3.488 -4.079 1.00 0.00 O ATOM 103 CB ASP A 8 5.484 -5.438 -5.527 1.00 0.00 C ATOM 104 CG ASP A 8 6.903 -5.717 -4.995 1.00 0.00 C ATOM 105 OD1 ASP A 8 7.071 -6.751 -4.370 1.00 0.00 O ATOM 106 OD2 ASP A 8 7.742 -4.868 -5.248 1.00 0.00 O ATOM 0 H ASP A 8 3.313 -7.048 -4.726 1.00 0.00 H new ATOM 0 HA ASP A 8 5.019 -4.875 -3.511 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.174 -6.241 -6.195 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.482 -4.518 -6.112 1.00 0.00 H new ATOM 111 N LYS A 9 2.682 -4.846 -5.831 1.00 0.00 N ATOM 112 CA LYS A 9 1.492 -4.132 -6.381 1.00 0.00 C ATOM 113 C LYS A 9 0.387 -3.928 -5.328 1.00 0.00 C ATOM 114 O LYS A 9 -0.111 -2.830 -5.167 1.00 0.00 O ATOM 115 CB LYS A 9 1.003 -4.954 -7.571 1.00 0.00 C ATOM 116 CG LYS A 9 -0.028 -4.142 -8.400 1.00 0.00 C ATOM 117 CD LYS A 9 -0.100 -4.690 -9.849 1.00 0.00 C ATOM 118 CE LYS A 9 1.231 -4.372 -10.588 1.00 0.00 C ATOM 119 NZ LYS A 9 1.172 -4.836 -12.005 1.00 0.00 N ATOM 0 H LYS A 9 2.970 -5.659 -6.376 1.00 0.00 H new ATOM 0 HA LYS A 9 1.766 -3.124 -6.692 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.848 -5.232 -8.201 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.549 -5.880 -7.220 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.010 -4.202 -7.932 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.254 -3.089 -8.415 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.273 -5.766 -9.834 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.940 -4.240 -10.379 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.421 -3.299 -10.559 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.062 -4.857 -10.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.070 -4.614 -12.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.013 -5.863 -12.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.392 -4.354 -12.496 1.00 0.00 H new ATOM 133 N GLU A 10 0.029 -4.979 -4.628 1.00 0.00 N ATOM 134 CA GLU A 10 -1.041 -4.851 -3.587 1.00 0.00 C ATOM 135 C GLU A 10 -0.616 -3.811 -2.544 1.00 0.00 C ATOM 136 O GLU A 10 -1.343 -2.864 -2.311 1.00 0.00 O ATOM 137 CB GLU A 10 -1.253 -6.234 -2.932 1.00 0.00 C ATOM 138 CG GLU A 10 -1.757 -7.260 -3.978 1.00 0.00 C ATOM 139 CD GLU A 10 -3.173 -6.894 -4.474 1.00 0.00 C ATOM 140 OE1 GLU A 10 -3.256 -6.042 -5.346 1.00 0.00 O ATOM 141 OE2 GLU A 10 -4.101 -7.482 -3.942 1.00 0.00 O ATOM 0 H GLU A 10 0.428 -5.912 -4.731 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.977 -4.520 -4.036 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.318 -6.582 -2.494 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.974 -6.151 -2.119 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.069 -7.292 -4.823 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.768 -8.257 -3.538 1.00 0.00 H new ATOM 148 N CYS A 11 0.539 -4.018 -1.956 1.00 0.00 N ATOM 149 CA CYS A 11 1.059 -3.061 -0.923 1.00 0.00 C ATOM 150 C CYS A 11 0.860 -1.612 -1.412 1.00 0.00 C ATOM 151 O CYS A 11 0.321 -0.783 -0.708 1.00 0.00 O ATOM 152 CB CYS A 11 2.548 -3.337 -0.670 1.00 0.00 C ATOM 153 SG CYS A 11 3.261 -2.471 0.751 1.00 0.00 S ATOM 0 H CYS A 11 1.148 -4.813 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 11 0.511 -3.197 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.683 -4.409 -0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.109 -3.061 -1.563 1.00 0.00 H new ATOM 158 N LEU A 12 1.309 -1.342 -2.616 1.00 0.00 N ATOM 159 CA LEU A 12 1.163 0.028 -3.200 1.00 0.00 C ATOM 160 C LEU A 12 -0.297 0.480 -3.126 1.00 0.00 C ATOM 161 O LEU A 12 -0.594 1.539 -2.612 1.00 0.00 O ATOM 162 CB LEU A 12 1.606 0.023 -4.649 1.00 0.00 C ATOM 163 CG LEU A 12 3.126 -0.263 -4.834 1.00 0.00 C ATOM 164 CD1 LEU A 12 3.636 0.747 -5.859 1.00 0.00 C ATOM 165 CD2 LEU A 12 3.975 -0.124 -3.543 1.00 0.00 C ATOM 0 H LEU A 12 1.774 -2.018 -3.222 1.00 0.00 H new ATOM 0 HA LEU A 12 1.786 0.716 -2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.034 -0.729 -5.193 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.369 0.988 -5.096 1.00 0.00 H new ATOM 0 HG LEU A 12 3.231 -1.302 -5.145 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.702 0.589 -6.026 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.098 0.616 -6.798 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.473 1.758 -5.486 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.019 -0.342 -3.769 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.891 0.893 -3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.612 -0.826 -2.792 1.00 0.00 H new ATOM 177 N TYR A 13 -1.163 -0.348 -3.660 1.00 0.00 N ATOM 178 CA TYR A 13 -2.635 -0.054 -3.662 1.00 0.00 C ATOM 179 C TYR A 13 -3.158 0.444 -2.292 1.00 0.00 C ATOM 180 O TYR A 13 -4.218 1.030 -2.225 1.00 0.00 O ATOM 181 CB TYR A 13 -3.424 -1.324 -4.061 1.00 0.00 C ATOM 182 CG TYR A 13 -4.874 -0.889 -4.351 1.00 0.00 C ATOM 183 CD1 TYR A 13 -5.154 -0.120 -5.469 1.00 0.00 C ATOM 184 CD2 TYR A 13 -5.911 -1.236 -3.504 1.00 0.00 C ATOM 185 CE1 TYR A 13 -6.443 0.293 -5.733 1.00 0.00 C ATOM 186 CE2 TYR A 13 -7.200 -0.821 -3.768 1.00 0.00 C ATOM 187 CZ TYR A 13 -7.476 -0.054 -4.884 1.00 0.00 C ATOM 188 OH TYR A 13 -8.764 0.366 -5.150 1.00 0.00 O ATOM 0 H TYR A 13 -0.909 -1.231 -4.103 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.788 0.747 -4.386 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.980 -1.792 -4.939 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.397 -2.061 -3.259 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.355 0.159 -6.140 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.710 -1.837 -2.629 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.646 0.891 -6.609 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.000 -1.098 -3.097 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.367 0.033 -4.453 1.00 0.00 H new ATOM 198 N PHE A 14 -2.391 0.186 -1.258 1.00 0.00 N ATOM 199 CA PHE A 14 -2.739 0.589 0.148 1.00 0.00 C ATOM 200 C PHE A 14 -1.935 1.831 0.607 1.00 0.00 C ATOM 201 O PHE A 14 -2.484 2.703 1.254 1.00 0.00 O ATOM 202 CB PHE A 14 -2.421 -0.578 1.105 1.00 0.00 C ATOM 203 CG PHE A 14 -2.795 -1.942 0.495 1.00 0.00 C ATOM 204 CD1 PHE A 14 -3.887 -2.113 -0.341 1.00 0.00 C ATOM 205 CD2 PHE A 14 -2.000 -3.033 0.789 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.169 -3.353 -0.872 1.00 0.00 C ATOM 207 CE2 PHE A 14 -2.281 -4.272 0.260 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.364 -4.429 -0.572 1.00 0.00 C ATOM 0 H PHE A 14 -1.502 -0.308 -1.334 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.800 0.836 0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.358 -0.568 1.348 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.963 -0.438 2.040 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.520 -1.270 -0.577 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.148 -2.912 1.442 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.021 -3.481 -1.523 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.653 -5.118 0.498 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.584 -5.399 -0.992 1.00 0.00 H new ATOM 218 N CYS A 15 -0.670 1.870 0.267 1.00 0.00 N ATOM 219 CA CYS A 15 0.214 3.021 0.656 1.00 0.00 C ATOM 220 C CYS A 15 0.389 4.084 -0.443 1.00 0.00 C ATOM 221 O CYS A 15 0.196 5.258 -0.196 1.00 0.00 O ATOM 222 CB CYS A 15 1.579 2.475 1.029 1.00 0.00 C ATOM 223 SG CYS A 15 2.817 3.642 1.646 1.00 0.00 S ATOM 0 H CYS A 15 -0.202 1.142 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.275 3.521 1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.436 1.706 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.993 1.981 0.150 1.00 0.00 H new ATOM 228 N HIS A 16 0.742 3.635 -1.618 1.00 0.00 N ATOM 229 CA HIS A 16 0.956 4.551 -2.781 1.00 0.00 C ATOM 230 C HIS A 16 -0.331 5.016 -3.483 1.00 0.00 C ATOM 231 O HIS A 16 -0.324 6.043 -4.136 1.00 0.00 O ATOM 232 CB HIS A 16 1.874 3.829 -3.781 1.00 0.00 C ATOM 233 CG HIS A 16 3.314 3.904 -3.253 1.00 0.00 C ATOM 234 ND1 HIS A 16 3.962 3.192 -2.259 1.00 0.00 N flip ATOM 235 CD2 HIS A 16 4.213 4.723 -3.687 1.00 0.00 C flip ATOM 236 CE1 HIS A 16 5.208 3.607 -2.138 1.00 0.00 C flip ATOM 237 NE2 HIS A 16 5.318 4.551 -3.040 1.00 0.00 N flip ATOM 0 H HIS A 16 0.895 2.648 -1.827 1.00 0.00 H new ATOM 0 HA HIS A 16 1.405 5.466 -2.395 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.566 2.790 -3.898 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.805 4.294 -4.764 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.063 5.446 -4.475 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.963 3.251 -1.453 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.171 5.084 -3.210 1.00 0.00 H new ATOM 245 N GLN A 17 -1.390 4.260 -3.338 1.00 0.00 N ATOM 246 CA GLN A 17 -2.702 4.609 -3.977 1.00 0.00 C ATOM 247 C GLN A 17 -3.863 4.857 -2.983 1.00 0.00 C ATOM 248 O GLN A 17 -4.984 4.445 -3.215 1.00 0.00 O ATOM 249 CB GLN A 17 -3.041 3.457 -4.951 1.00 0.00 C ATOM 250 CG GLN A 17 -2.497 3.719 -6.366 1.00 0.00 C ATOM 251 CD GLN A 17 -2.792 2.486 -7.237 1.00 0.00 C ATOM 252 OE1 GLN A 17 -2.216 1.431 -7.055 1.00 0.00 O ATOM 253 NE2 GLN A 17 -3.683 2.577 -8.187 1.00 0.00 N ATOM 0 H GLN A 17 -1.403 3.398 -2.793 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.591 5.565 -4.489 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.624 2.525 -4.569 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.122 3.327 -4.997 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -2.965 4.606 -6.794 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.424 3.910 -6.330 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.171 3.459 -8.346 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.891 1.766 -8.770 1.00 0.00 H new ATOM 262 N ASP A 18 -3.557 5.528 -1.899 1.00 0.00 N ATOM 263 CA ASP A 18 -4.599 5.842 -0.861 1.00 0.00 C ATOM 264 C ASP A 18 -4.683 7.339 -0.554 1.00 0.00 C ATOM 265 O ASP A 18 -5.621 7.999 -0.960 1.00 0.00 O ATOM 266 CB ASP A 18 -4.267 5.068 0.420 1.00 0.00 C ATOM 267 CG ASP A 18 -4.984 3.711 0.400 1.00 0.00 C ATOM 268 OD1 ASP A 18 -4.789 3.002 -0.570 1.00 0.00 O ATOM 269 OD2 ASP A 18 -5.689 3.455 1.362 1.00 0.00 O ATOM 0 H ASP A 18 -2.623 5.876 -1.684 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.570 5.541 -1.254 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.190 4.921 0.500 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.576 5.641 1.294 1.00 0.00 H new ATOM 274 N VAL A 19 -3.690 7.816 0.153 1.00 0.00 N ATOM 275 CA VAL A 19 -3.613 9.248 0.543 1.00 0.00 C ATOM 276 C VAL A 19 -2.334 9.875 -0.019 1.00 0.00 C ATOM 277 O VAL A 19 -1.314 9.220 -0.120 1.00 0.00 O ATOM 278 CB VAL A 19 -3.628 9.330 2.088 1.00 0.00 C ATOM 279 CG1 VAL A 19 -5.004 8.881 2.618 1.00 0.00 C ATOM 280 CG2 VAL A 19 -2.554 8.400 2.695 1.00 0.00 C ATOM 0 H VAL A 19 -2.908 7.251 0.484 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.462 9.798 0.138 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.423 10.362 2.373 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.012 8.940 3.706 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.780 9.532 2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.195 7.853 2.309 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.582 8.473 3.782 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.752 7.371 2.395 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.569 8.699 2.336 1.00 0.00 H new ATOM 290 N ILE A 20 -2.447 11.131 -0.365 1.00 0.00 N ATOM 291 CA ILE A 20 -1.298 11.907 -0.929 1.00 0.00 C ATOM 292 C ILE A 20 -1.185 13.197 -0.104 1.00 0.00 C ATOM 293 O ILE A 20 -1.163 14.313 -0.585 1.00 0.00 O ATOM 294 CB ILE A 20 -1.601 12.149 -2.442 1.00 0.00 C ATOM 295 CG1 ILE A 20 -0.408 12.896 -3.112 1.00 0.00 C ATOM 296 CG2 ILE A 20 -2.919 12.943 -2.602 1.00 0.00 C ATOM 297 CD1 ILE A 20 -0.559 12.869 -4.642 1.00 0.00 C ATOM 0 H ILE A 20 -3.311 11.667 -0.278 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.339 11.392 -0.870 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.724 11.188 -2.942 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.371 13.927 -2.761 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.533 12.427 -2.823 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.120 13.106 -3.661 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.740 12.378 -2.160 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.828 13.905 -2.098 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.280 13.394 -5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.573 11.835 -4.988 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.491 13.359 -4.924 1.00 0.00 H new