USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 ALA N :NH3+ 167:sc= 0.0855 (180deg=0.0535) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 7 SER OG : rot -46:sc= 1 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 94:sc= 1.33 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.184 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot -51:sc= -1.08 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.377 9.841 -0.188 1.00 0.00 N ATOM 2 CA ALA A 1 -5.931 9.651 -0.470 1.00 0.00 C ATOM 3 C ALA A 1 -5.149 9.410 0.817 1.00 0.00 C ATOM 4 O ALA A 1 -4.645 10.349 1.434 1.00 0.00 O ATOM 5 CB ALA A 1 -5.375 10.859 -1.209 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.849 10.217 -1.035 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.803 8.928 0.069 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.492 10.511 0.599 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.821 8.770 -1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.314 10.707 -1.409 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.908 10.986 -2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.504 11.751 -0.596 1.00 0.00 H new ATOM 11 N ILE A 2 -5.052 8.146 1.217 1.00 0.00 N ATOM 12 CA ILE A 2 -4.333 7.780 2.430 1.00 0.00 C ATOM 13 C ILE A 2 -2.914 7.321 2.109 1.00 0.00 C ATOM 14 O ILE A 2 -2.715 6.369 1.354 1.00 0.00 O ATOM 15 CB ILE A 2 -5.062 6.659 3.200 1.00 0.00 C ATOM 16 CG1 ILE A 2 -6.518 7.055 3.473 1.00 0.00 C ATOM 17 CG2 ILE A 2 -4.335 6.343 4.501 1.00 0.00 C ATOM 18 CD1 ILE A 2 -6.668 8.233 4.415 1.00 0.00 C ATOM 0 H ILE A 2 -5.463 7.358 0.717 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.292 8.672 3.055 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.062 5.760 2.584 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.002 7.295 2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.045 6.198 3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.864 5.550 5.030 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.319 6.016 4.280 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.301 7.236 5.125 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.726 8.452 4.558 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.214 7.990 5.376 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.171 9.105 3.989 1.00 0.00 H new ATOM 30 N GLN A 3 -1.931 8.004 2.688 1.00 0.00 N ATOM 31 CA GLN A 3 -0.529 7.666 2.464 1.00 0.00 C ATOM 32 C GLN A 3 0.026 6.861 3.635 1.00 0.00 C ATOM 33 O GLN A 3 -0.720 6.428 4.513 1.00 0.00 O ATOM 34 CB GLN A 3 0.298 8.938 2.266 1.00 0.00 C ATOM 35 CG GLN A 3 -0.380 9.975 1.386 1.00 0.00 C ATOM 36 CD GLN A 3 0.372 11.292 1.348 1.00 0.00 C ATOM 37 OE1 GLN A 3 1.593 11.328 1.504 1.00 0.00 O ATOM 38 NE2 GLN A 3 -0.356 12.383 1.139 1.00 0.00 N ATOM 0 H GLN A 3 -2.079 8.794 3.315 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.465 7.057 1.563 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.506 9.381 3.240 1.00 0.00 H new ATOM 0 HB3 GLN A 3 1.258 8.672 1.825 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -0.470 9.583 0.373 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -1.392 10.150 1.751 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.366 12.306 1.015 1.00 0.00 H new ATOM 0 HE22 GLN A 3 0.094 13.297 1.103 1.00 0.00 H new ATOM 47 N CYS A 4 1.341 6.662 3.639 1.00 0.00 N ATOM 48 CA CYS A 4 1.998 5.908 4.701 1.00 0.00 C ATOM 49 C CYS A 4 3.507 6.142 4.680 1.00 0.00 C ATOM 50 O CYS A 4 4.075 6.477 3.641 1.00 0.00 O ATOM 51 CB CYS A 4 1.701 4.412 4.556 1.00 0.00 C ATOM 52 SG CYS A 4 1.591 3.835 2.832 1.00 0.00 S ATOM 0 H CYS A 4 1.972 7.013 2.919 1.00 0.00 H new ATOM 0 HA CYS A 4 1.605 6.258 5.656 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.481 3.847 5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.762 4.189 5.062 1.00 0.00 H new ATOM 57 N PRO A 5 4.182 5.964 5.833 1.00 0.00 N ATOM 58 CA PRO A 5 5.632 6.157 5.935 1.00 0.00 C ATOM 59 C PRO A 5 6.403 5.217 5.015 1.00 0.00 C ATOM 60 O PRO A 5 5.823 4.320 4.403 1.00 0.00 O ATOM 61 CB PRO A 5 5.943 5.844 7.403 1.00 0.00 C ATOM 62 CG PRO A 5 4.774 5.055 7.889 1.00 0.00 C ATOM 63 CD PRO A 5 3.590 5.561 7.120 1.00 0.00 C ATOM 0 HA PRO A 5 5.928 7.162 5.635 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.868 5.276 7.497 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.070 6.758 7.983 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.924 3.989 7.719 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.630 5.189 8.961 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.831 4.789 6.992 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.109 6.399 7.624 1.00 0.00 H new ATOM 71 N ASP A 6 7.713 5.430 4.922 1.00 0.00 N ATOM 72 CA ASP A 6 8.567 4.605 4.075 1.00 0.00 C ATOM 73 C ASP A 6 8.090 4.640 2.626 1.00 0.00 C ATOM 74 O ASP A 6 7.306 5.509 2.244 1.00 0.00 O ATOM 75 CB ASP A 6 8.591 3.162 4.588 1.00 0.00 C ATOM 76 CG ASP A 6 10.001 2.660 4.836 1.00 0.00 C ATOM 77 OD1 ASP A 6 10.860 3.474 5.237 1.00 0.00 O ATOM 78 OD2 ASP A 6 10.246 1.452 4.629 1.00 0.00 O ATOM 0 H ASP A 6 8.206 6.168 5.424 1.00 0.00 H new ATOM 0 HA ASP A 6 9.578 5.010 4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.018 3.098 5.513 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.099 2.513 3.863 1.00 0.00 H new ATOM 83 N SER A 7 8.571 3.693 1.823 1.00 0.00 N ATOM 84 CA SER A 7 8.196 3.614 0.414 1.00 0.00 C ATOM 85 C SER A 7 8.483 4.932 -0.300 1.00 0.00 C ATOM 86 O SER A 7 9.218 5.778 0.211 1.00 0.00 O ATOM 87 CB SER A 7 6.714 3.253 0.274 1.00 0.00 C ATOM 88 OG SER A 7 5.904 4.415 0.246 1.00 0.00 O ATOM 0 H SER A 7 9.222 2.969 2.125 1.00 0.00 H new ATOM 0 HA SER A 7 8.796 2.832 -0.051 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.562 2.678 -0.640 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.412 2.616 1.105 1.00 0.00 H new ATOM 0 HG SER A 7 6.181 5.024 0.962 1.00 0.00 H new ATOM 94 N GLN A 8 7.902 5.100 -1.485 1.00 0.00 N ATOM 95 CA GLN A 8 8.098 6.316 -2.265 1.00 0.00 C ATOM 96 C GLN A 8 6.777 6.814 -2.841 1.00 0.00 C ATOM 97 O GLN A 8 6.559 8.019 -2.966 1.00 0.00 O ATOM 98 CB GLN A 8 9.096 6.065 -3.397 1.00 0.00 C ATOM 99 CG GLN A 8 10.460 5.598 -2.917 1.00 0.00 C ATOM 100 CD GLN A 8 11.441 5.400 -4.056 1.00 0.00 C ATOM 101 OE1 GLN A 8 11.176 4.652 -4.996 1.00 0.00 O ATOM 102 NE2 GLN A 8 12.583 6.075 -3.977 1.00 0.00 N ATOM 0 H GLN A 8 7.293 4.410 -1.925 1.00 0.00 H new ATOM 0 HA GLN A 8 8.496 7.083 -1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.683 5.317 -4.074 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.218 6.983 -3.972 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.865 6.329 -2.216 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.348 4.661 -2.371 1.00 0.00 H new ATOM 0 HE21 GLN A 8 12.761 6.685 -3.179 1.00 0.00 H new ATOM 0 HE22 GLN A 8 13.282 5.984 -4.715 1.00 0.00 H new ATOM 111 N PHE A 9 5.899 5.880 -3.195 1.00 0.00 N ATOM 112 CA PHE A 9 4.601 6.224 -3.764 1.00 0.00 C ATOM 113 C PHE A 9 3.505 6.182 -2.702 1.00 0.00 C ATOM 114 O PHE A 9 3.752 5.810 -1.554 1.00 0.00 O ATOM 115 CB PHE A 9 4.253 5.270 -4.910 1.00 0.00 C ATOM 116 CG PHE A 9 4.282 3.821 -4.515 1.00 0.00 C ATOM 117 CD1 PHE A 9 5.457 3.090 -4.596 1.00 0.00 C ATOM 118 CD2 PHE A 9 3.134 3.189 -4.064 1.00 0.00 C ATOM 119 CE1 PHE A 9 5.485 1.756 -4.234 1.00 0.00 C ATOM 120 CE2 PHE A 9 3.156 1.857 -3.702 1.00 0.00 C ATOM 121 CZ PHE A 9 4.334 1.140 -3.787 1.00 0.00 C ATOM 0 H PHE A 9 6.064 4.878 -3.097 1.00 0.00 H new ATOM 0 HA PHE A 9 4.664 7.241 -4.151 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.260 5.515 -5.287 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.954 5.429 -5.730 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.360 3.568 -4.946 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.211 3.745 -3.995 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.407 1.197 -4.301 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.254 1.376 -3.353 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.354 0.098 -3.504 1.00 0.00 H new ATOM 131 N GLU A 10 2.294 6.569 -3.096 1.00 0.00 N ATOM 132 CA GLU A 10 1.154 6.581 -2.185 1.00 0.00 C ATOM 133 C GLU A 10 -0.080 5.979 -2.851 1.00 0.00 C ATOM 134 O GLU A 10 -0.496 6.422 -3.922 1.00 0.00 O ATOM 135 CB GLU A 10 0.855 8.010 -1.725 1.00 0.00 C ATOM 136 CG GLU A 10 1.405 9.081 -2.655 1.00 0.00 C ATOM 137 CD GLU A 10 2.591 9.815 -2.061 1.00 0.00 C ATOM 138 OE1 GLU A 10 3.619 9.161 -1.787 1.00 0.00 O ATOM 139 OE2 GLU A 10 2.491 11.045 -1.868 1.00 0.00 O ATOM 0 H GLU A 10 2.077 6.879 -4.043 1.00 0.00 H new ATOM 0 HA GLU A 10 1.409 5.974 -1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.224 8.136 -1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.274 8.157 -0.729 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.702 8.621 -3.598 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.616 9.798 -2.884 1.00 0.00 H new ATOM 146 N CYS A 11 -0.662 4.970 -2.210 1.00 0.00 N ATOM 147 CA CYS A 11 -1.851 4.307 -2.738 1.00 0.00 C ATOM 148 C CYS A 11 -3.118 5.060 -2.332 1.00 0.00 C ATOM 149 O CYS A 11 -3.167 5.669 -1.263 1.00 0.00 O ATOM 150 CB CYS A 11 -1.918 2.862 -2.240 1.00 0.00 C ATOM 151 SG CYS A 11 -2.523 1.673 -3.481 1.00 0.00 S ATOM 0 H CYS A 11 -0.329 4.593 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.784 4.305 -3.826 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.924 2.555 -1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.568 2.820 -1.366 1.00 0.00 H new ATOM 156 N PRO A 12 -4.162 5.032 -3.182 1.00 0.00 N ATOM 157 CA PRO A 12 -5.424 5.719 -2.905 1.00 0.00 C ATOM 158 C PRO A 12 -6.363 4.892 -2.032 1.00 0.00 C ATOM 159 O PRO A 12 -5.997 3.819 -1.551 1.00 0.00 O ATOM 160 CB PRO A 12 -6.013 5.905 -4.299 1.00 0.00 C ATOM 161 CG PRO A 12 -5.541 4.716 -5.063 1.00 0.00 C ATOM 162 CD PRO A 12 -4.196 4.342 -4.487 1.00 0.00 C ATOM 0 HA PRO A 12 -5.279 6.646 -2.351 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.102 5.950 -4.267 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.668 6.833 -4.755 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.246 3.890 -4.970 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.458 4.946 -6.125 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.098 3.263 -4.371 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.381 4.668 -5.132 1.00 0.00 H new ATOM 170 N ASP A 13 -7.574 5.405 -1.828 1.00 0.00 N ATOM 171 CA ASP A 13 -8.573 4.724 -1.009 1.00 0.00 C ATOM 172 C ASP A 13 -8.900 3.339 -1.564 1.00 0.00 C ATOM 173 O ASP A 13 -9.529 2.524 -0.887 1.00 0.00 O ATOM 174 CB ASP A 13 -9.850 5.564 -0.927 1.00 0.00 C ATOM 175 CG ASP A 13 -9.594 6.953 -0.375 1.00 0.00 C ATOM 176 OD1 ASP A 13 -8.903 7.062 0.660 1.00 0.00 O ATOM 177 OD2 ASP A 13 -10.084 7.930 -0.978 1.00 0.00 O ATOM 0 H ASP A 13 -7.888 6.293 -2.220 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.155 4.600 -0.010 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.292 5.646 -1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.577 5.054 -0.296 1.00 0.00 H new ATOM 182 N PHE A 14 -8.472 3.078 -2.796 1.00 0.00 N ATOM 183 CA PHE A 14 -8.722 1.791 -3.440 1.00 0.00 C ATOM 184 C PHE A 14 -8.156 0.644 -2.606 1.00 0.00 C ATOM 185 O PHE A 14 -8.827 -0.364 -2.385 1.00 0.00 O ATOM 186 CB PHE A 14 -8.108 1.769 -4.841 1.00 0.00 C ATOM 187 CG PHE A 14 -9.055 2.218 -5.919 1.00 0.00 C ATOM 188 CD1 PHE A 14 -9.909 1.312 -6.528 1.00 0.00 C ATOM 189 CD2 PHE A 14 -9.088 3.542 -6.324 1.00 0.00 C ATOM 190 CE1 PHE A 14 -10.779 1.722 -7.521 1.00 0.00 C ATOM 191 CE2 PHE A 14 -9.957 3.956 -7.316 1.00 0.00 C ATOM 192 CZ PHE A 14 -10.803 3.045 -7.915 1.00 0.00 C ATOM 0 H PHE A 14 -7.950 3.741 -3.369 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.801 1.659 -3.522 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.227 2.410 -4.853 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.769 0.757 -5.065 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.895 0.276 -6.224 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.427 4.259 -5.860 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.440 1.007 -7.989 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.974 4.992 -7.622 1.00 0.00 H new ATOM 0 HZ PHE A 14 -11.483 3.366 -8.690 1.00 0.00 H new ATOM 202 N SER A 15 -6.918 0.804 -2.146 1.00 0.00 N ATOM 203 CA SER A 15 -6.263 -0.219 -1.338 1.00 0.00 C ATOM 204 C SER A 15 -5.199 0.398 -0.434 1.00 0.00 C ATOM 205 O SER A 15 -4.798 1.546 -0.627 1.00 0.00 O ATOM 206 CB SER A 15 -5.633 -1.284 -2.237 1.00 0.00 C ATOM 207 OG SER A 15 -5.340 -0.761 -3.521 1.00 0.00 O ATOM 0 H SER A 15 -6.349 1.632 -2.319 1.00 0.00 H new ATOM 0 HA SER A 15 -7.019 -0.688 -0.708 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.719 -1.658 -1.776 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.312 -2.131 -2.333 1.00 0.00 H new ATOM 0 HG SER A 15 -4.412 -0.446 -3.542 1.00 0.00 H new ATOM 213 N THR A 16 -4.744 -0.372 0.551 1.00 0.00 N ATOM 214 CA THR A 16 -3.727 0.103 1.483 1.00 0.00 C ATOM 215 C THR A 16 -2.335 -0.357 1.060 1.00 0.00 C ATOM 216 O THR A 16 -2.190 -1.243 0.216 1.00 0.00 O ATOM 217 CB THR A 16 -4.006 -0.379 2.920 1.00 0.00 C ATOM 218 OG1 THR A 16 -3.082 0.231 3.830 1.00 0.00 O ATOM 219 CG2 THR A 16 -3.896 -1.893 3.020 1.00 0.00 C ATOM 0 H THR A 16 -5.063 -1.325 0.724 1.00 0.00 H new ATOM 0 HA THR A 16 -3.767 1.192 1.464 1.00 0.00 H new ATOM 0 HB THR A 16 -5.023 -0.088 3.182 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.267 -0.079 4.741 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.098 -2.206 4.045 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.621 -2.356 2.350 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.890 -2.204 2.737 1.00 0.00 H new ATOM 227 N CYS A 17 -1.314 0.254 1.653 1.00 0.00 N ATOM 228 CA CYS A 17 0.070 -0.084 1.340 1.00 0.00 C ATOM 229 C CYS A 17 0.536 -1.288 2.150 1.00 0.00 C ATOM 230 O CYS A 17 0.442 -1.297 3.378 1.00 0.00 O ATOM 231 CB CYS A 17 0.980 1.115 1.616 1.00 0.00 C ATOM 232 SG CYS A 17 0.386 2.204 2.951 1.00 0.00 S ATOM 0 H CYS A 17 -1.420 0.987 2.354 1.00 0.00 H new ATOM 0 HA CYS A 17 0.125 -0.341 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.975 0.751 1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.081 1.700 0.702 1.00 0.00 H new ATOM 237 N CYS A 18 1.039 -2.303 1.454 1.00 0.00 N ATOM 238 CA CYS A 18 1.520 -3.515 2.106 1.00 0.00 C ATOM 239 C CYS A 18 2.922 -3.874 1.624 1.00 0.00 C ATOM 240 O CYS A 18 3.358 -3.431 0.559 1.00 0.00 O ATOM 241 CB CYS A 18 0.563 -4.679 1.837 1.00 0.00 C ATOM 242 SG CYS A 18 0.086 -5.599 3.319 1.00 0.00 S ATOM 0 H CYS A 18 1.124 -2.310 0.438 1.00 0.00 H new ATOM 0 HA CYS A 18 1.561 -3.327 3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.336 -4.293 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.031 -5.365 1.131 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.725 -6.560 2.991 1.00 0.00 H new ATOM 248 N VAL A 19 3.625 -4.679 2.415 1.00 0.00 N ATOM 249 CA VAL A 19 4.976 -5.101 2.073 1.00 0.00 C ATOM 250 C VAL A 19 4.957 -6.387 1.255 1.00 0.00 C ATOM 251 O VAL A 19 4.268 -7.347 1.603 1.00 0.00 O ATOM 252 CB VAL A 19 5.834 -5.322 3.335 1.00 0.00 C ATOM 253 CG1 VAL A 19 7.280 -5.606 2.958 1.00 0.00 C ATOM 254 CG2 VAL A 19 5.744 -4.116 4.258 1.00 0.00 C ATOM 0 H VAL A 19 3.279 -5.052 3.299 1.00 0.00 H new ATOM 0 HA VAL A 19 5.417 -4.300 1.480 1.00 0.00 H new ATOM 0 HB VAL A 19 5.446 -6.190 3.868 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.869 -5.759 3.863 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.325 -6.502 2.340 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.684 -4.760 2.401 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.355 -4.289 5.144 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.105 -3.230 3.735 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.707 -3.963 4.557 1.00 0.00 H new ATOM 264 N MET A 20 5.717 -6.401 0.164 1.00 0.00 N ATOM 265 CA MET A 20 5.788 -7.570 -0.705 1.00 0.00 C ATOM 266 C MET A 20 6.552 -8.703 -0.027 1.00 0.00 C ATOM 267 O MET A 20 7.282 -8.482 0.939 1.00 0.00 O ATOM 268 CB MET A 20 6.460 -7.207 -2.031 1.00 0.00 C ATOM 269 CG MET A 20 5.495 -6.668 -3.074 1.00 0.00 C ATOM 270 SD MET A 20 4.132 -7.799 -3.410 1.00 0.00 S ATOM 271 CE MET A 20 4.687 -8.557 -4.935 1.00 0.00 C ATOM 0 H MET A 20 6.293 -5.615 -0.139 1.00 0.00 H new ATOM 0 HA MET A 20 4.771 -7.908 -0.903 1.00 0.00 H new ATOM 0 HB2 MET A 20 7.234 -6.462 -1.845 1.00 0.00 H new ATOM 0 HB3 MET A 20 6.958 -8.091 -2.431 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.094 -5.713 -2.733 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.037 -6.474 -3.999 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.947 -9.283 -5.271 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.814 -7.789 -5.698 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.639 -9.061 -4.766 1.00 0.00 H new ATOM 281 N VAL A 21 6.378 -9.917 -0.541 1.00 0.00 N ATOM 282 CA VAL A 21 7.052 -11.086 0.013 1.00 0.00 C ATOM 283 C VAL A 21 8.534 -11.088 -0.347 1.00 0.00 C ATOM 284 O VAL A 21 9.372 -11.543 0.432 1.00 0.00 O ATOM 285 CB VAL A 21 6.414 -12.396 -0.490 1.00 0.00 C ATOM 286 CG1 VAL A 21 5.047 -12.605 0.143 1.00 0.00 C ATOM 287 CG2 VAL A 21 6.310 -12.393 -2.008 1.00 0.00 C ATOM 0 H VAL A 21 5.776 -10.117 -1.340 1.00 0.00 H new ATOM 0 HA VAL A 21 6.942 -11.029 1.096 1.00 0.00 H new ATOM 0 HB VAL A 21 7.056 -13.225 -0.194 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.614 -13.535 -0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.152 -12.658 1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.394 -11.772 -0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.857 -13.326 -2.344 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.692 -11.554 -2.329 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.306 -12.297 -2.441 1.00 0.00 H new ATOM 297 N ASP A 22 8.848 -10.576 -1.533 1.00 0.00 N ATOM 298 CA ASP A 22 10.227 -10.519 -2.002 1.00 0.00 C ATOM 299 C ASP A 22 11.019 -9.459 -1.241 1.00 0.00 C ATOM 300 O ASP A 22 12.211 -9.629 -0.984 1.00 0.00 O ATOM 301 CB ASP A 22 10.262 -10.222 -3.503 1.00 0.00 C ATOM 302 CG ASP A 22 11.623 -9.747 -3.973 1.00 0.00 C ATOM 303 OD1 ASP A 22 12.561 -10.571 -4.005 1.00 0.00 O ATOM 304 OD2 ASP A 22 11.752 -8.551 -4.306 1.00 0.00 O ATOM 0 H ASP A 22 8.165 -10.194 -2.187 1.00 0.00 H new ATOM 0 HA ASP A 22 10.689 -11.489 -1.819 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.985 -11.121 -4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.516 -9.463 -3.737 1.00 0.00 H new ATOM 309 N GLY A 23 10.348 -8.369 -0.885 1.00 0.00 N ATOM 310 CA GLY A 23 11.004 -7.297 -0.157 1.00 0.00 C ATOM 311 C GLY A 23 10.684 -5.929 -0.727 1.00 0.00 C ATOM 312 O GLY A 23 11.110 -4.908 -0.184 1.00 0.00 O ATOM 0 H GLY A 23 9.361 -8.208 -1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.699 -7.332 0.889 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.082 -7.453 -0.179 1.00 0.00 H new ATOM 316 N SER A 24 9.933 -5.908 -1.822 1.00 0.00 N ATOM 317 CA SER A 24 9.554 -4.657 -2.469 1.00 0.00 C ATOM 318 C SER A 24 8.329 -4.046 -1.797 1.00 0.00 C ATOM 319 O SER A 24 7.873 -4.527 -0.761 1.00 0.00 O ATOM 320 CB SER A 24 9.270 -4.894 -3.954 1.00 0.00 C ATOM 321 OG SER A 24 10.282 -4.325 -4.766 1.00 0.00 O ATOM 0 H SER A 24 9.574 -6.745 -2.281 1.00 0.00 H new ATOM 0 HA SER A 24 10.385 -3.959 -2.371 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.203 -5.965 -4.148 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.304 -4.462 -4.216 1.00 0.00 H new ATOM 0 HG SER A 24 10.077 -4.492 -5.710 1.00 0.00 H new ATOM 327 N TRP A 25 7.800 -2.985 -2.399 1.00 0.00 N ATOM 328 CA TRP A 25 6.624 -2.307 -1.865 1.00 0.00 C ATOM 329 C TRP A 25 5.412 -2.550 -2.756 1.00 0.00 C ATOM 330 O TRP A 25 5.517 -2.511 -3.983 1.00 0.00 O ATOM 331 CB TRP A 25 6.886 -0.805 -1.741 1.00 0.00 C ATOM 332 CG TRP A 25 7.341 -0.391 -0.376 1.00 0.00 C ATOM 333 CD1 TRP A 25 8.596 0.008 -0.016 1.00 0.00 C ATOM 334 CD2 TRP A 25 6.545 -0.334 0.814 1.00 0.00 C ATOM 335 NE1 TRP A 25 8.631 0.308 1.323 1.00 0.00 N ATOM 336 CE2 TRP A 25 7.384 0.107 1.855 1.00 0.00 C ATOM 337 CE3 TRP A 25 5.205 -0.612 1.100 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.925 0.274 3.160 1.00 0.00 C ATOM 339 CZ3 TRP A 25 4.752 -0.445 2.395 1.00 0.00 C ATOM 340 CH2 TRP A 25 5.610 -0.005 3.410 1.00 0.00 C ATOM 0 H TRP A 25 8.168 -2.576 -3.258 1.00 0.00 H new ATOM 0 HA TRP A 25 6.417 -2.714 -0.875 1.00 0.00 H new ATOM 0 HB2 TRP A 25 7.641 -0.514 -2.471 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.974 -0.263 -1.992 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.439 0.078 -0.687 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.451 0.628 1.838 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.536 -0.951 0.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 7.584 0.612 3.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.719 -0.657 2.628 1.00 0.00 H new ATOM 0 HH2 TRP A 25 5.225 0.117 4.412 1.00 0.00 H new ATOM 351 N GLY A 26 4.262 -2.802 -2.138 1.00 0.00 N ATOM 352 CA GLY A 26 3.053 -3.048 -2.901 1.00 0.00 C ATOM 353 C GLY A 26 1.822 -2.431 -2.267 1.00 0.00 C ATOM 354 O GLY A 26 1.919 -1.725 -1.264 1.00 0.00 O ATOM 0 H GLY A 26 4.146 -2.840 -1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.177 -2.648 -3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.904 -4.123 -3.001 1.00 0.00 H new ATOM 358 N CYS A 27 0.664 -2.704 -2.857 1.00 0.00 N ATOM 359 CA CYS A 27 -0.601 -2.179 -2.352 1.00 0.00 C ATOM 360 C CYS A 27 -1.699 -3.230 -2.479 1.00 0.00 C ATOM 361 O CYS A 27 -1.955 -3.743 -3.569 1.00 0.00 O ATOM 362 CB CYS A 27 -0.988 -0.910 -3.116 1.00 0.00 C ATOM 363 SG CYS A 27 -2.500 -0.102 -2.504 1.00 0.00 S ATOM 0 H CYS A 27 0.574 -3.288 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.481 -1.929 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.163 -0.200 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.124 -1.160 -4.168 1.00 0.00 H new ATOM 368 N CYS A 28 -2.338 -3.558 -1.359 1.00 0.00 N ATOM 369 CA CYS A 28 -3.398 -4.561 -1.352 1.00 0.00 C ATOM 370 C CYS A 28 -4.646 -4.045 -0.639 1.00 0.00 C ATOM 371 O CYS A 28 -4.548 -3.358 0.379 1.00 0.00 O ATOM 372 CB CYS A 28 -2.902 -5.842 -0.677 1.00 0.00 C ATOM 373 SG CYS A 28 -4.215 -7.006 -0.234 1.00 0.00 S ATOM 0 H CYS A 28 -2.141 -3.145 -0.447 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.665 -4.777 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.199 -6.342 -1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.351 -5.574 0.224 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.135 -6.385 0.442 1.00 0.00 H new ATOM 379 N PRO A 29 -5.844 -4.371 -1.165 1.00 0.00 N ATOM 380 CA PRO A 29 -7.116 -3.940 -0.572 1.00 0.00 C ATOM 381 C PRO A 29 -7.213 -4.281 0.911 1.00 0.00 C ATOM 382 O PRO A 29 -6.971 -5.418 1.314 1.00 0.00 O ATOM 383 CB PRO A 29 -8.164 -4.721 -1.368 1.00 0.00 C ATOM 384 CG PRO A 29 -7.512 -4.997 -2.678 1.00 0.00 C ATOM 385 CD PRO A 29 -6.052 -5.186 -2.379 1.00 0.00 C ATOM 0 HA PRO A 29 -7.240 -2.858 -0.623 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.440 -5.645 -0.860 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -9.078 -4.142 -1.495 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.934 -5.887 -3.144 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.665 -4.171 -3.372 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.810 -6.234 -2.206 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.425 -4.846 -3.204 1.00 0.00 H new ATOM 393 N MET A 30 -7.570 -3.286 1.718 1.00 0.00 N ATOM 394 CA MET A 30 -7.702 -3.478 3.159 1.00 0.00 C ATOM 395 C MET A 30 -9.062 -4.083 3.506 1.00 0.00 C ATOM 396 O MET A 30 -10.060 -3.801 2.843 1.00 0.00 O ATOM 397 CB MET A 30 -7.514 -2.148 3.897 1.00 0.00 C ATOM 398 CG MET A 30 -8.052 -0.943 3.140 1.00 0.00 C ATOM 399 SD MET A 30 -9.231 0.018 4.109 1.00 0.00 S ATOM 400 CE MET A 30 -9.014 1.644 3.388 1.00 0.00 C ATOM 0 H MET A 30 -7.773 -2.339 1.399 1.00 0.00 H new ATOM 0 HA MET A 30 -6.924 -4.171 3.479 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.010 -2.208 4.866 1.00 0.00 H new ATOM 0 HB3 MET A 30 -6.452 -1.998 4.092 1.00 0.00 H new ATOM 0 HG2 MET A 30 -7.220 -0.302 2.847 1.00 0.00 H new ATOM 0 HG3 MET A 30 -8.532 -1.281 2.222 1.00 0.00 H new ATOM 0 HE1 MET A 30 -9.678 2.353 3.883 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.980 1.964 3.517 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.252 1.605 2.325 1.00 0.00 H new ATOM 410 N PRO A 31 -9.117 -4.927 4.555 1.00 0.00 N ATOM 411 CA PRO A 31 -10.363 -5.574 4.986 1.00 0.00 C ATOM 412 C PRO A 31 -11.498 -4.578 5.196 1.00 0.00 C ATOM 413 O PRO A 31 -12.666 -4.901 4.985 1.00 0.00 O ATOM 414 CB PRO A 31 -9.982 -6.233 6.313 1.00 0.00 C ATOM 415 CG PRO A 31 -8.512 -6.455 6.221 1.00 0.00 C ATOM 416 CD PRO A 31 -7.971 -5.318 5.398 1.00 0.00 C ATOM 0 HA PRO A 31 -10.735 -6.272 4.236 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -10.233 -5.593 7.159 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -10.516 -7.173 6.455 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.057 -6.471 7.211 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.291 -7.415 5.754 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.634 -4.493 6.026 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.117 -5.629 4.796 1.00 0.00 H new