USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 377 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 Set 1.1: A 37 TYR OH : rot 180:sc= -4.58! USER MOD Set 1.2: A 50 SER OG : rot -46:sc= 1.32 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -2.27 K(o=-2.3,f=-3.6!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.23) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -7.67! C(o=-7.7!,f=-16!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -0.505 -8.810 -1.789 1.00 0.00 N ATOM 21 CA GLU A 2 -1.299 -8.273 -0.691 1.00 0.00 C ATOM 22 C GLU A 2 -0.376 -7.633 0.342 1.00 0.00 C ATOM 23 O GLU A 2 0.733 -8.117 0.563 1.00 0.00 O ATOM 24 CB GLU A 2 -2.117 -9.354 0.008 1.00 0.00 C ATOM 25 CG GLU A 2 -3.492 -9.570 -0.598 1.00 0.00 C ATOM 26 CD GLU A 2 -4.068 -10.944 -0.297 1.00 0.00 C ATOM 27 OE1 GLU A 2 -3.500 -11.948 -0.776 1.00 0.00 O ATOM 28 OE2 GLU A 2 -5.094 -11.013 0.411 1.00 0.00 O ATOM 0 HA GLU A 2 -1.983 -7.539 -1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.564 -10.293 -0.025 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.231 -9.088 1.059 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.173 -8.807 -0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.431 -9.437 -1.678 1.00 0.00 H new ATOM 35 N ALA A 3 -0.844 -6.584 1.010 1.00 0.00 N ATOM 36 CA ALA A 3 -0.033 -5.932 2.030 1.00 0.00 C ATOM 37 C ALA A 3 -0.892 -5.352 3.146 1.00 0.00 C ATOM 38 O ALA A 3 -2.117 -5.289 3.048 1.00 0.00 O ATOM 39 CB ALA A 3 0.824 -4.841 1.401 1.00 0.00 C ATOM 0 H ALA A 3 -1.766 -6.173 0.867 1.00 0.00 H new ATOM 0 HA ALA A 3 0.616 -6.688 2.472 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.426 -4.361 2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.481 -5.281 0.651 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.180 -4.099 0.929 1.00 0.00 H new ATOM 45 N ILE A 4 -0.217 -4.933 4.209 1.00 0.00 N ATOM 46 CA ILE A 4 -0.891 -4.352 5.359 1.00 0.00 C ATOM 47 C ILE A 4 -0.121 -3.163 5.919 1.00 0.00 C ATOM 48 O ILE A 4 1.108 -3.183 5.999 1.00 0.00 O ATOM 49 CB ILE A 4 -1.089 -5.378 6.495 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.246 -6.030 6.877 1.00 0.00 C ATOM 51 CG2 ILE A 4 -2.099 -6.435 6.078 1.00 0.00 C ATOM 52 CD1 ILE A 4 0.997 -5.295 7.968 1.00 0.00 C ATOM 0 H ILE A 4 0.798 -4.986 4.297 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.865 -4.023 4.997 1.00 0.00 H new ATOM 0 HB ILE A 4 -1.473 -4.854 7.370 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.059 -7.053 7.204 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.878 -6.089 5.991 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.230 -7.153 6.888 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.054 -5.959 5.858 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.738 -6.953 5.189 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.930 -5.817 8.182 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.217 -4.280 7.638 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.386 -5.259 8.870 1.00 0.00 H new ATOM 64 N ALA A 5 -0.861 -2.142 6.333 1.00 0.00 N ATOM 65 CA ALA A 5 -0.270 -0.946 6.910 1.00 0.00 C ATOM 66 C ALA A 5 0.301 -1.204 8.303 1.00 0.00 C ATOM 67 O ALA A 5 -0.410 -1.650 9.205 1.00 0.00 O ATOM 68 CB ALA A 5 -1.304 0.159 6.953 1.00 0.00 C ATOM 0 H ALA A 5 -1.879 -2.121 6.278 1.00 0.00 H new ATOM 0 HA ALA A 5 0.563 -0.641 6.277 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.860 1.056 7.386 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.647 0.376 5.941 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.150 -0.158 7.563 1.00 0.00 H new ATOM 74 N LYS A 6 1.565 -0.850 8.488 1.00 0.00 N ATOM 75 CA LYS A 6 2.209 -0.978 9.791 1.00 0.00 C ATOM 76 C LYS A 6 2.008 0.308 10.601 1.00 0.00 C ATOM 77 O LYS A 6 2.165 0.333 11.822 1.00 0.00 O ATOM 78 CB LYS A 6 3.700 -1.290 9.638 1.00 0.00 C ATOM 79 CG LYS A 6 4.129 -2.578 10.321 1.00 0.00 C ATOM 80 CD LYS A 6 4.208 -2.412 11.826 1.00 0.00 C ATOM 81 CE LYS A 6 5.162 -3.420 12.445 1.00 0.00 C ATOM 82 NZ LYS A 6 5.789 -2.895 13.689 1.00 0.00 N ATOM 0 H LYS A 6 2.165 -0.472 7.755 1.00 0.00 H new ATOM 0 HA LYS A 6 1.748 -1.809 10.325 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.941 -1.354 8.577 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.279 -0.462 10.047 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.423 -3.372 10.079 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.101 -2.888 9.937 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.538 -1.401 12.065 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.215 -2.534 12.260 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.623 -4.340 12.670 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.940 -3.674 11.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.433 -3.611 14.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.324 -2.031 13.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.048 -2.676 14.385 1.00 0.00 H new ATOM 96 N HIS A 7 1.639 1.368 9.878 1.00 0.00 N ATOM 97 CA HIS A 7 1.387 2.675 10.484 1.00 0.00 C ATOM 98 C HIS A 7 0.406 3.474 9.630 1.00 0.00 C ATOM 99 O HIS A 7 -0.131 2.999 8.630 1.00 0.00 O ATOM 100 CB HIS A 7 2.689 3.459 10.633 1.00 0.00 C ATOM 101 CG HIS A 7 3.795 2.684 11.280 1.00 0.00 C ATOM 102 ND1 HIS A 7 3.735 2.219 12.580 1.00 0.00 N ATOM 103 CD2 HIS A 7 4.999 2.294 10.799 1.00 0.00 C ATOM 104 CE1 HIS A 7 4.856 1.579 12.868 1.00 0.00 C ATOM 105 NE2 HIS A 7 5.637 1.609 11.804 1.00 0.00 N ATOM 0 H HIS A 7 1.508 1.345 8.867 1.00 0.00 H new ATOM 0 HA HIS A 7 0.956 2.514 11.472 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.018 3.788 9.647 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.496 4.356 11.221 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.386 2.486 9.809 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.092 1.112 13.813 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.565 1.191 11.739 1.00 0.00 H new ATOM 114 N ASP A 8 0.104 4.661 10.153 1.00 0.00 N ATOM 115 CA ASP A 8 -0.860 5.544 9.505 1.00 0.00 C ATOM 116 C ASP A 8 -0.120 6.341 8.439 1.00 0.00 C ATOM 117 O ASP A 8 0.345 7.454 8.688 1.00 0.00 O ATOM 118 CB ASP A 8 -1.521 6.475 10.528 1.00 0.00 C ATOM 119 CG ASP A 8 -0.514 7.249 11.352 1.00 0.00 C ATOM 120 OD1 ASP A 8 0.187 6.625 12.175 1.00 0.00 O ATOM 121 OD2 ASP A 8 -0.432 8.483 11.178 1.00 0.00 O ATOM 0 H ASP A 8 0.508 5.029 11.014 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.657 4.959 9.047 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.173 7.176 10.007 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.153 5.887 11.193 1.00 0.00 H new ATOM 126 N PHE A 9 0.007 5.753 7.256 1.00 0.00 N ATOM 127 CA PHE A 9 0.723 6.468 6.210 1.00 0.00 C ATOM 128 C PHE A 9 -0.160 7.511 5.554 1.00 0.00 C ATOM 129 O PHE A 9 -1.205 7.195 4.984 1.00 0.00 O ATOM 130 CB PHE A 9 1.200 5.554 5.092 1.00 0.00 C ATOM 131 CG PHE A 9 1.205 6.213 3.738 1.00 0.00 C ATOM 132 CD1 PHE A 9 1.903 7.393 3.519 1.00 0.00 C ATOM 133 CD2 PHE A 9 0.520 5.644 2.683 1.00 0.00 C ATOM 134 CE1 PHE A 9 1.919 7.979 2.270 1.00 0.00 C ATOM 135 CE2 PHE A 9 0.532 6.230 1.436 1.00 0.00 C ATOM 136 CZ PHE A 9 1.233 7.393 1.229 1.00 0.00 C ATOM 0 H PHE A 9 -0.355 4.833 7.005 1.00 0.00 H new ATOM 0 HA PHE A 9 1.577 6.921 6.714 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.207 5.207 5.322 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.560 4.673 5.056 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.439 7.857 4.334 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.032 4.729 2.837 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.468 8.895 2.109 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.010 5.774 0.621 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.246 7.848 0.250 1.00 0.00 H new ATOM 146 N SER A 10 0.349 8.723 5.534 1.00 0.00 N ATOM 147 CA SER A 10 -0.300 9.831 4.865 1.00 0.00 C ATOM 148 C SER A 10 0.603 10.268 3.724 1.00 0.00 C ATOM 149 O SER A 10 1.813 10.425 3.887 1.00 0.00 O ATOM 150 CB SER A 10 -0.565 10.954 5.865 1.00 0.00 C ATOM 151 OG SER A 10 -1.558 11.844 5.385 1.00 0.00 O ATOM 0 H SER A 10 1.230 8.970 5.984 1.00 0.00 H new ATOM 0 HA SER A 10 -1.269 9.543 4.457 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.883 10.529 6.817 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.358 11.502 6.053 1.00 0.00 H new ATOM 0 HG SER A 10 -1.709 12.552 6.045 1.00 0.00 H new ATOM 157 N ALA A 11 0.000 10.391 2.554 1.00 0.00 N ATOM 158 CA ALA A 11 0.710 10.728 1.342 1.00 0.00 C ATOM 159 C ALA A 11 1.549 11.978 1.464 1.00 0.00 C ATOM 160 O ALA A 11 1.158 12.959 2.097 1.00 0.00 O ATOM 161 CB ALA A 11 -0.290 10.929 0.218 1.00 0.00 C ATOM 0 H ALA A 11 -1.003 10.258 2.422 1.00 0.00 H new ATOM 0 HA ALA A 11 1.388 9.900 1.138 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.240 11.184 -0.700 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.857 10.010 0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.973 11.738 0.479 1.00 0.00 H new ATOM 167 N THR A 12 2.744 11.890 0.897 1.00 0.00 N ATOM 168 CA THR A 12 3.689 12.982 0.938 1.00 0.00 C ATOM 169 C THR A 12 3.796 13.582 -0.459 1.00 0.00 C ATOM 170 O THR A 12 4.553 14.518 -0.713 1.00 0.00 O ATOM 171 CB THR A 12 5.027 12.520 1.562 1.00 0.00 C ATOM 172 OG1 THR A 12 4.969 12.617 2.973 1.00 0.00 O ATOM 173 CG2 THR A 12 6.247 13.300 1.105 1.00 0.00 C ATOM 0 H THR A 12 3.078 11.064 0.401 1.00 0.00 H new ATOM 0 HA THR A 12 3.348 13.783 1.594 1.00 0.00 H new ATOM 0 HB THR A 12 5.147 11.492 1.221 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.821 12.320 3.357 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.136 12.904 1.595 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.356 13.205 0.025 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.126 14.351 1.367 1.00 0.00 H new ATOM 181 N ALA A 13 2.956 13.058 -1.343 1.00 0.00 N ATOM 182 CA ALA A 13 2.874 13.531 -2.707 1.00 0.00 C ATOM 183 C ALA A 13 1.468 13.296 -3.241 1.00 0.00 C ATOM 184 O ALA A 13 0.669 12.589 -2.630 1.00 0.00 O ATOM 185 CB ALA A 13 3.910 12.820 -3.559 1.00 0.00 C ATOM 0 H ALA A 13 2.315 12.294 -1.128 1.00 0.00 H new ATOM 0 HA ALA A 13 3.082 14.600 -2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.845 13.179 -4.586 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.906 13.023 -3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.724 11.746 -3.538 1.00 0.00 H new ATOM 191 N ASP A 14 1.164 13.942 -4.355 1.00 0.00 N ATOM 192 CA ASP A 14 -0.162 13.873 -4.953 1.00 0.00 C ATOM 193 C ASP A 14 -0.510 12.494 -5.487 1.00 0.00 C ATOM 194 O ASP A 14 -1.681 12.140 -5.604 1.00 0.00 O ATOM 195 CB ASP A 14 -0.289 14.905 -6.076 1.00 0.00 C ATOM 196 CG ASP A 14 0.908 14.898 -7.004 1.00 0.00 C ATOM 197 OD1 ASP A 14 1.508 13.820 -7.192 1.00 0.00 O ATOM 198 OD2 ASP A 14 1.244 15.974 -7.543 1.00 0.00 O ATOM 0 H ASP A 14 1.824 14.526 -4.869 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.870 14.093 -4.154 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.193 14.703 -6.651 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.403 15.898 -5.642 1.00 0.00 H new ATOM 203 N ASP A 15 0.504 11.761 -5.903 1.00 0.00 N ATOM 204 CA ASP A 15 0.291 10.458 -6.508 1.00 0.00 C ATOM 205 C ASP A 15 0.319 9.277 -5.535 1.00 0.00 C ATOM 206 O ASP A 15 0.458 8.123 -5.939 1.00 0.00 O ATOM 207 CB ASP A 15 1.339 10.236 -7.599 1.00 0.00 C ATOM 208 CG ASP A 15 0.831 10.620 -8.973 1.00 0.00 C ATOM 209 OD1 ASP A 15 -0.293 11.160 -9.061 1.00 0.00 O ATOM 210 OD2 ASP A 15 1.554 10.379 -9.961 1.00 0.00 O ATOM 0 H ASP A 15 1.482 12.043 -5.834 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.721 10.481 -6.911 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.230 10.820 -7.368 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.637 9.188 -7.605 1.00 0.00 H new ATOM 215 N GLU A 16 0.168 9.606 -4.240 1.00 0.00 N ATOM 216 CA GLU A 16 0.156 8.630 -3.148 1.00 0.00 C ATOM 217 C GLU A 16 -1.158 8.699 -2.356 1.00 0.00 C ATOM 218 O GLU A 16 -1.541 9.771 -1.895 1.00 0.00 O ATOM 219 CB GLU A 16 1.290 8.931 -2.161 1.00 0.00 C ATOM 220 CG GLU A 16 2.604 8.260 -2.521 1.00 0.00 C ATOM 221 CD GLU A 16 3.772 9.223 -2.611 1.00 0.00 C ATOM 222 OE1 GLU A 16 4.186 9.764 -1.563 1.00 0.00 O ATOM 223 OE2 GLU A 16 4.280 9.427 -3.732 1.00 0.00 O ATOM 0 H GLU A 16 0.050 10.569 -3.924 1.00 0.00 H new ATOM 0 HA GLU A 16 0.273 7.644 -3.598 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.443 10.009 -2.114 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.988 8.609 -1.164 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.829 7.497 -1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.491 7.748 -3.477 1.00 0.00 H new ATOM 230 N LEU A 17 -1.774 7.548 -2.088 1.00 0.00 N ATOM 231 CA LEU A 17 -3.007 7.502 -1.293 1.00 0.00 C ATOM 232 C LEU A 17 -2.718 7.626 0.216 1.00 0.00 C ATOM 233 O LEU A 17 -1.835 8.377 0.626 1.00 0.00 O ATOM 234 CB LEU A 17 -3.725 6.176 -1.581 1.00 0.00 C ATOM 235 CG LEU A 17 -5.236 6.172 -1.297 1.00 0.00 C ATOM 236 CD1 LEU A 17 -6.038 6.121 -2.586 1.00 0.00 C ATOM 237 CD2 LEU A 17 -5.618 5.001 -0.401 1.00 0.00 C ATOM 0 H LEU A 17 -1.444 6.637 -2.407 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.636 8.347 -1.574 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.568 5.917 -2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.258 5.392 -0.985 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.473 7.102 -0.780 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.103 6.119 -2.352 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.802 6.993 -3.196 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.786 5.214 -3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.692 5.020 -0.215 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.352 4.065 -0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.084 5.078 0.546 1.00 0.00 H new ATOM 249 N SER A 18 -3.466 6.891 1.041 1.00 0.00 N ATOM 250 CA SER A 18 -3.293 6.915 2.486 1.00 0.00 C ATOM 251 C SER A 18 -3.878 5.633 3.081 1.00 0.00 C ATOM 252 O SER A 18 -4.748 5.009 2.475 1.00 0.00 O ATOM 253 CB SER A 18 -4.005 8.121 3.103 1.00 0.00 C ATOM 254 OG SER A 18 -5.179 8.446 2.377 1.00 0.00 O ATOM 0 H SER A 18 -4.206 6.265 0.723 1.00 0.00 H new ATOM 0 HA SER A 18 -2.228 6.988 2.707 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.263 7.904 4.140 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.332 8.978 3.115 1.00 0.00 H new ATOM 0 HG SER A 18 -5.617 9.218 2.792 1.00 0.00 H new ATOM 260 N PHE A 19 -3.411 5.244 4.265 1.00 0.00 N ATOM 261 CA PHE A 19 -3.920 4.037 4.919 1.00 0.00 C ATOM 262 C PHE A 19 -3.511 3.974 6.386 1.00 0.00 C ATOM 263 O PHE A 19 -2.679 4.760 6.842 1.00 0.00 O ATOM 264 CB PHE A 19 -3.439 2.794 4.183 1.00 0.00 C ATOM 265 CG PHE A 19 -1.948 2.721 4.026 1.00 0.00 C ATOM 266 CD1 PHE A 19 -1.105 2.716 5.128 1.00 0.00 C ATOM 267 CD2 PHE A 19 -1.393 2.640 2.769 1.00 0.00 C ATOM 268 CE1 PHE A 19 0.265 2.629 4.967 1.00 0.00 C ATOM 269 CE2 PHE A 19 -0.032 2.554 2.606 1.00 0.00 C ATOM 270 CZ PHE A 19 0.799 2.547 3.702 1.00 0.00 C ATOM 0 H PHE A 19 -2.689 5.739 4.788 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.009 4.076 4.881 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.782 1.910 4.720 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.901 2.766 3.196 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.523 2.781 6.122 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.035 2.644 1.901 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.913 2.625 5.831 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.388 2.492 1.613 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.869 2.477 3.570 1.00 0.00 H new ATOM 280 N ARG A 20 -4.113 3.043 7.134 1.00 0.00 N ATOM 281 CA ARG A 20 -3.818 2.901 8.558 1.00 0.00 C ATOM 282 C ARG A 20 -3.502 1.456 8.934 1.00 0.00 C ATOM 283 O ARG A 20 -3.851 0.517 8.223 1.00 0.00 O ATOM 284 CB ARG A 20 -4.999 3.411 9.386 1.00 0.00 C ATOM 285 CG ARG A 20 -6.272 2.610 9.196 1.00 0.00 C ATOM 286 CD ARG A 20 -7.357 3.077 10.150 1.00 0.00 C ATOM 287 NE ARG A 20 -8.617 2.364 9.947 1.00 0.00 N ATOM 288 CZ ARG A 20 -9.726 2.924 9.456 1.00 0.00 C ATOM 289 NH1 ARG A 20 -9.735 4.199 9.082 1.00 0.00 N ATOM 290 NH2 ARG A 20 -10.834 2.205 9.332 1.00 0.00 N ATOM 0 H ARG A 20 -4.803 2.382 6.777 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.932 3.498 8.774 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.725 3.395 10.441 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.193 4.451 9.123 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.619 2.711 8.168 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.068 1.552 9.361 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.022 2.933 11.177 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.521 4.146 10.015 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.652 1.376 10.196 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.889 4.762 9.168 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.588 4.615 8.709 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.839 1.224 9.612 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.680 2.633 8.957 1.00 0.00 H new ATOM 304 N LYS A 21 -2.824 1.308 10.066 1.00 0.00 N ATOM 305 CA LYS A 21 -2.426 -0.003 10.567 1.00 0.00 C ATOM 306 C LYS A 21 -3.611 -0.961 10.685 1.00 0.00 C ATOM 307 O LYS A 21 -4.647 -0.626 11.258 1.00 0.00 O ATOM 308 CB LYS A 21 -1.720 0.141 11.918 1.00 0.00 C ATOM 309 CG LYS A 21 -1.064 -1.144 12.409 1.00 0.00 C ATOM 310 CD LYS A 21 -1.943 -1.874 13.414 1.00 0.00 C ATOM 311 CE LYS A 21 -1.300 -1.935 14.793 1.00 0.00 C ATOM 312 NZ LYS A 21 -2.191 -1.365 15.845 1.00 0.00 N ATOM 0 H LYS A 21 -2.536 2.087 10.659 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.735 -0.434 9.842 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.960 0.919 11.839 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.443 0.476 12.662 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.862 -1.797 11.560 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.103 -0.910 12.868 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.907 -1.371 13.485 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.137 -2.886 13.059 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.064 -2.970 15.039 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.357 -1.388 14.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.719 -1.424 16.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.396 -0.370 15.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.080 -1.903 15.876 1.00 0.00 H new ATOM 326 N GLY A 22 -3.410 -2.183 10.186 1.00 0.00 N ATOM 327 CA GLY A 22 -4.430 -3.217 10.266 1.00 0.00 C ATOM 328 C GLY A 22 -5.274 -3.371 9.010 1.00 0.00 C ATOM 329 O GLY A 22 -5.931 -4.398 8.840 1.00 0.00 O ATOM 0 H GLY A 22 -2.549 -2.475 9.724 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.947 -4.170 10.483 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.089 -2.995 11.106 1.00 0.00 H new ATOM 333 N GLN A 23 -5.284 -2.370 8.137 1.00 0.00 N ATOM 334 CA GLN A 23 -6.108 -2.433 6.923 1.00 0.00 C ATOM 335 C GLN A 23 -5.532 -3.299 5.792 1.00 0.00 C ATOM 336 O GLN A 23 -4.346 -3.625 5.805 1.00 0.00 O ATOM 337 CB GLN A 23 -6.329 -1.034 6.337 1.00 0.00 C ATOM 338 CG GLN A 23 -7.773 -0.753 5.949 1.00 0.00 C ATOM 339 CD GLN A 23 -8.727 -0.882 7.123 1.00 0.00 C ATOM 340 OE1 GLN A 23 -8.476 -0.343 8.201 1.00 0.00 O ATOM 341 NE2 GLN A 23 -9.827 -1.598 6.919 1.00 0.00 N ATOM 0 H GLN A 23 -4.740 -1.513 8.239 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.036 -2.892 7.265 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.007 -0.290 7.065 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.696 -0.914 5.458 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.845 0.253 5.535 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.075 -1.444 5.162 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.995 -2.027 6.009 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.504 -1.719 7.672 1.00 0.00 H new ATOM 350 N ILE A 24 -6.370 -3.710 4.836 1.00 0.00 N ATOM 351 CA ILE A 24 -5.915 -4.576 3.744 1.00 0.00 C ATOM 352 C ILE A 24 -5.806 -3.849 2.405 1.00 0.00 C ATOM 353 O ILE A 24 -6.815 -3.485 1.800 1.00 0.00 O ATOM 354 CB ILE A 24 -6.851 -5.784 3.557 1.00 0.00 C ATOM 355 CG1 ILE A 24 -7.301 -6.335 4.914 1.00 0.00 C ATOM 356 CG2 ILE A 24 -6.157 -6.864 2.737 1.00 0.00 C ATOM 357 CD1 ILE A 24 -6.159 -6.598 5.876 1.00 0.00 C ATOM 0 H ILE A 24 -7.358 -3.460 4.795 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.920 -4.907 4.041 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.739 -5.456 3.016 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.994 -5.628 5.371 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.851 -7.263 4.755 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.829 -7.713 2.611 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.891 -6.464 1.759 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.254 -7.189 3.254 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.556 -6.986 6.814 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.477 -7.328 5.440 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.622 -5.669 6.066 1.00 0.00 H new ATOM 369 N LEU A 25 -4.570 -3.641 1.955 1.00 0.00 N ATOM 370 CA LEU A 25 -4.306 -2.953 0.687 1.00 0.00 C ATOM 371 C LEU A 25 -3.921 -3.928 -0.429 1.00 0.00 C ATOM 372 O LEU A 25 -3.028 -4.758 -0.255 1.00 0.00 O ATOM 373 CB LEU A 25 -3.169 -1.953 0.880 1.00 0.00 C ATOM 374 CG LEU A 25 -3.530 -0.717 1.703 1.00 0.00 C ATOM 375 CD1 LEU A 25 -2.460 -0.442 2.746 1.00 0.00 C ATOM 376 CD2 LEU A 25 -3.722 0.491 0.795 1.00 0.00 C ATOM 0 H LEU A 25 -3.730 -3.940 2.451 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.225 -2.446 0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.335 -2.462 1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.820 -1.629 -0.100 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.470 -0.908 2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.733 0.441 3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.374 -1.299 3.414 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.504 -0.271 2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.979 1.362 1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.799 0.686 0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.526 0.290 0.087 1.00 0.00 H new ATOM 388 N LYS A 26 -4.552 -3.783 -1.595 1.00 0.00 N ATOM 389 CA LYS A 26 -4.240 -4.630 -2.747 1.00 0.00 C ATOM 390 C LYS A 26 -3.239 -3.941 -3.668 1.00 0.00 C ATOM 391 O LYS A 26 -3.529 -2.894 -4.246 1.00 0.00 O ATOM 392 CB LYS A 26 -5.511 -4.979 -3.527 1.00 0.00 C ATOM 393 CG LYS A 26 -6.336 -6.077 -2.878 1.00 0.00 C ATOM 394 CD LYS A 26 -6.424 -7.315 -3.759 1.00 0.00 C ATOM 395 CE LYS A 26 -6.485 -8.588 -2.931 1.00 0.00 C ATOM 396 NZ LYS A 26 -6.480 -9.812 -3.782 1.00 0.00 N ATOM 0 H LYS A 26 -5.280 -3.089 -1.766 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.796 -5.552 -2.372 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.125 -4.084 -3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.236 -5.289 -4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.894 -6.345 -1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.340 -5.705 -2.674 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.309 -7.249 -4.392 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.560 -7.353 -4.422 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.635 -8.618 -2.249 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.386 -8.578 -2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.523 -10.656 -3.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.305 -9.798 -4.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.609 -9.837 -4.349 1.00 0.00 H new ATOM 410 N ILE A 27 -2.120 -4.610 -3.909 1.00 0.00 N ATOM 411 CA ILE A 27 -1.113 -4.086 -4.825 1.00 0.00 C ATOM 412 C ILE A 27 -1.380 -4.498 -6.271 1.00 0.00 C ATOM 413 O ILE A 27 -1.831 -5.609 -6.547 1.00 0.00 O ATOM 414 CB ILE A 27 0.303 -4.561 -4.441 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.527 -4.414 -2.936 1.00 0.00 C ATOM 416 CG2 ILE A 27 1.357 -3.775 -5.213 1.00 0.00 C ATOM 417 CD1 ILE A 27 1.602 -5.332 -2.394 1.00 0.00 C ATOM 0 H ILE A 27 -1.886 -5.509 -3.488 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.174 -3.001 -4.744 1.00 0.00 H new ATOM 0 HB ILE A 27 0.395 -5.615 -4.704 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.797 -3.381 -2.716 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.409 -4.616 -2.416 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.350 -4.123 -4.930 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.211 -3.925 -6.283 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.264 -2.714 -4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.708 -5.174 -1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.324 -6.369 -2.583 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.549 -5.114 -2.888 1.00 0.00 H new ATOM 429 N LEU A 28 -1.074 -3.580 -7.185 1.00 0.00 N ATOM 430 CA LEU A 28 -1.243 -3.799 -8.622 1.00 0.00 C ATOM 431 C LEU A 28 0.096 -3.681 -9.341 1.00 0.00 C ATOM 432 O LEU A 28 0.373 -4.409 -10.294 1.00 0.00 O ATOM 433 CB LEU A 28 -2.199 -2.769 -9.218 1.00 0.00 C ATOM 434 CG LEU A 28 -3.598 -2.742 -8.601 1.00 0.00 C ATOM 435 CD1 LEU A 28 -3.814 -1.447 -7.824 1.00 0.00 C ATOM 436 CD2 LEU A 28 -4.664 -2.921 -9.680 1.00 0.00 C ATOM 0 H LEU A 28 -0.701 -2.660 -6.951 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.651 -4.801 -8.755 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.754 -1.780 -9.111 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.295 -2.962 -10.287 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.686 -3.573 -7.902 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.815 -1.445 -7.392 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.074 -1.373 -7.027 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.708 -0.597 -8.497 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.653 -2.899 -9.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.584 -2.114 -10.408 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.517 -3.878 -10.181 1.00 0.00 H new ATOM 448 N ASN A 29 0.927 -2.763 -8.861 1.00 0.00 N ATOM 449 CA ASN A 29 2.240 -2.536 -9.443 1.00 0.00 C ATOM 450 C ASN A 29 3.213 -2.043 -8.377 1.00 0.00 C ATOM 451 O ASN A 29 2.911 -1.104 -7.639 1.00 0.00 O ATOM 452 CB ASN A 29 2.130 -1.526 -10.593 1.00 0.00 C ATOM 453 CG ASN A 29 2.398 -0.094 -10.177 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.483 0.727 -10.143 1.00 0.00 O ATOM 455 ND2 ASN A 29 3.655 0.213 -9.869 1.00 0.00 N ATOM 0 H ASN A 29 0.711 -2.162 -8.066 1.00 0.00 H new ATOM 0 HA ASN A 29 2.623 -3.475 -9.841 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.834 -1.804 -11.377 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.131 -1.588 -11.025 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.894 1.164 -9.590 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.380 -0.503 -9.912 1.00 0.00 H new ATOM 529 N ASN A 35 11.042 1.146 -3.727 1.00 0.00 N ATOM 530 CA ASN A 35 10.745 1.892 -2.504 1.00 0.00 C ATOM 531 C ASN A 35 9.387 2.587 -2.544 1.00 0.00 C ATOM 532 O ASN A 35 9.019 3.279 -1.595 1.00 0.00 O ATOM 533 CB ASN A 35 11.856 2.903 -2.204 1.00 0.00 C ATOM 534 CG ASN A 35 12.736 2.472 -1.047 1.00 0.00 C ATOM 535 OD1 ASN A 35 12.320 2.509 0.112 1.00 0.00 O ATOM 536 ND2 ASN A 35 13.958 2.062 -1.359 1.00 0.00 N ATOM 0 HA ASN A 35 10.699 1.160 -1.698 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.471 3.037 -3.094 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.410 3.871 -1.976 1.00 0.00 H new ATOM 0 HD21 ASN A 35 14.598 1.760 -0.624 1.00 0.00 H new ATOM 0 HD22 ASN A 35 14.258 2.049 -2.334 1.00 0.00 H new ATOM 543 N TRP A 36 8.643 2.433 -3.624 1.00 0.00 N ATOM 544 CA TRP A 36 7.338 3.065 -3.722 1.00 0.00 C ATOM 545 C TRP A 36 6.408 2.146 -4.498 1.00 0.00 C ATOM 546 O TRP A 36 6.835 1.584 -5.505 1.00 0.00 O ATOM 547 CB TRP A 36 7.457 4.417 -4.433 1.00 0.00 C ATOM 548 CG TRP A 36 8.188 5.459 -3.627 1.00 0.00 C ATOM 549 CD1 TRP A 36 9.453 5.936 -3.847 1.00 0.00 C ATOM 550 CD2 TRP A 36 7.699 6.154 -2.470 1.00 0.00 C ATOM 551 NE1 TRP A 36 9.774 6.881 -2.900 1.00 0.00 N ATOM 552 CE2 TRP A 36 8.715 7.035 -2.048 1.00 0.00 C ATOM 553 CE3 TRP A 36 6.499 6.124 -1.754 1.00 0.00 C ATOM 554 CZ2 TRP A 36 8.568 7.867 -0.940 1.00 0.00 C ATOM 555 CZ3 TRP A 36 6.357 6.951 -0.653 1.00 0.00 C ATOM 556 CH2 TRP A 36 7.384 7.815 -0.260 1.00 0.00 C ATOM 0 H TRP A 36 8.915 1.882 -4.438 1.00 0.00 H new ATOM 0 HA TRP A 36 6.937 3.238 -2.723 1.00 0.00 H new ATOM 0 HB2 TRP A 36 7.974 4.275 -5.382 1.00 0.00 H new ATOM 0 HB3 TRP A 36 6.458 4.785 -4.666 1.00 0.00 H new ATOM 0 HD1 TRP A 36 10.104 5.617 -4.648 1.00 0.00 H new ATOM 0 HE1 TRP A 36 10.659 7.385 -2.843 1.00 0.00 H new ATOM 0 HE3 TRP A 36 5.696 5.467 -2.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.362 8.530 -0.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 5.437 6.929 -0.088 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.238 8.454 0.598 1.00 0.00 H new ATOM 567 N TYR A 37 5.163 1.953 -4.072 1.00 0.00 N ATOM 568 CA TYR A 37 4.277 1.087 -4.849 1.00 0.00 C ATOM 569 C TYR A 37 2.856 1.615 -4.926 1.00 0.00 C ATOM 570 O TYR A 37 2.404 2.381 -4.076 1.00 0.00 O ATOM 571 CB TYR A 37 4.267 -0.377 -4.395 1.00 0.00 C ATOM 572 CG TYR A 37 4.786 -0.659 -3.013 1.00 0.00 C ATOM 573 CD1 TYR A 37 4.458 0.148 -1.947 1.00 0.00 C ATOM 574 CD2 TYR A 37 5.579 -1.773 -2.778 1.00 0.00 C ATOM 575 CE1 TYR A 37 4.907 -0.137 -0.676 1.00 0.00 C ATOM 576 CE2 TYR A 37 6.032 -2.073 -1.514 1.00 0.00 C ATOM 577 CZ TYR A 37 5.694 -1.252 -0.463 1.00 0.00 C ATOM 578 OH TYR A 37 6.143 -1.539 0.808 1.00 0.00 O ATOM 0 H TYR A 37 4.756 2.363 -3.231 1.00 0.00 H new ATOM 0 HA TYR A 37 4.711 1.106 -5.849 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.243 -0.745 -4.455 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.857 -0.957 -5.105 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.839 1.018 -2.110 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.846 -2.417 -3.603 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.645 0.508 0.150 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.647 -2.945 -1.348 1.00 0.00 H new ATOM 0 HH TYR A 37 6.683 -2.356 0.787 1.00 0.00 H new ATOM 588 N ARG A 38 2.172 1.181 -5.976 1.00 0.00 N ATOM 589 CA ARG A 38 0.799 1.564 -6.249 1.00 0.00 C ATOM 590 C ARG A 38 -0.162 0.466 -5.815 1.00 0.00 C ATOM 591 O ARG A 38 0.006 -0.692 -6.204 1.00 0.00 O ATOM 592 CB ARG A 38 0.652 1.810 -7.752 1.00 0.00 C ATOM 593 CG ARG A 38 0.751 3.280 -8.143 1.00 0.00 C ATOM 594 CD ARG A 38 1.512 3.466 -9.449 1.00 0.00 C ATOM 595 NE ARG A 38 0.637 3.366 -10.611 1.00 0.00 N ATOM 596 CZ ARG A 38 0.933 3.872 -11.803 1.00 0.00 C ATOM 597 NH1 ARG A 38 2.078 4.515 -11.996 1.00 0.00 N ATOM 598 NH2 ARG A 38 0.079 3.746 -12.806 1.00 0.00 N ATOM 0 H ARG A 38 2.563 0.544 -6.670 1.00 0.00 H new ATOM 0 HA ARG A 38 0.559 2.469 -5.690 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.423 1.250 -8.280 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.310 1.419 -8.083 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.251 3.698 -8.243 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.250 3.835 -7.349 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.002 4.440 -9.447 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.297 2.714 -9.521 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.253 2.880 -10.502 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.738 4.623 -11.226 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.298 4.901 -12.914 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.807 3.260 -12.664 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.306 4.135 -13.721 1.00 0.00 H new ATOM 612 N ALA A 39 -1.226 0.825 -5.117 1.00 0.00 N ATOM 613 CA ALA A 39 -2.202 -0.181 -4.722 1.00 0.00 C ATOM 614 C ALA A 39 -3.626 0.330 -4.802 1.00 0.00 C ATOM 615 O ALA A 39 -3.863 1.530 -4.885 1.00 0.00 O ATOM 616 CB ALA A 39 -1.908 -0.676 -3.316 1.00 0.00 C ATOM 0 H ALA A 39 -1.435 1.778 -4.818 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.112 -1.006 -5.429 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.645 -1.428 -3.033 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.911 -1.116 -3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.956 0.160 -2.618 1.00 0.00 H new ATOM 622 N GLU A 40 -4.568 -0.606 -4.756 1.00 0.00 N ATOM 623 CA GLU A 40 -5.983 -0.278 -4.802 1.00 0.00 C ATOM 624 C GLU A 40 -6.629 -0.490 -3.436 1.00 0.00 C ATOM 625 O GLU A 40 -6.424 -1.522 -2.797 1.00 0.00 O ATOM 626 CB GLU A 40 -6.706 -1.147 -5.830 1.00 0.00 C ATOM 627 CG GLU A 40 -7.126 -0.373 -7.069 1.00 0.00 C ATOM 628 CD GLU A 40 -7.189 -1.235 -8.313 1.00 0.00 C ATOM 629 OE1 GLU A 40 -7.704 -2.368 -8.227 1.00 0.00 O ATOM 630 OE2 GLU A 40 -6.728 -0.769 -9.376 1.00 0.00 O ATOM 0 H GLU A 40 -4.372 -1.605 -4.686 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.070 0.770 -5.087 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.055 -1.970 -6.125 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.588 -1.589 -5.368 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.104 0.077 -6.896 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.424 0.444 -7.235 1.00 0.00 H new ATOM 637 N LEU A 41 -7.431 0.476 -3.005 1.00 0.00 N ATOM 638 CA LEU A 41 -8.135 0.387 -1.732 1.00 0.00 C ATOM 639 C LEU A 41 -9.504 1.038 -1.875 1.00 0.00 C ATOM 640 O LEU A 41 -9.638 2.090 -2.497 1.00 0.00 O ATOM 641 CB LEU A 41 -7.337 1.064 -0.615 1.00 0.00 C ATOM 642 CG LEU A 41 -8.010 1.059 0.762 1.00 0.00 C ATOM 643 CD1 LEU A 41 -7.799 -0.284 1.448 1.00 0.00 C ATOM 644 CD2 LEU A 41 -7.479 2.199 1.625 1.00 0.00 C ATOM 0 H LEU A 41 -7.611 1.336 -3.523 1.00 0.00 H new ATOM 0 HA LEU A 41 -8.254 -0.663 -1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.369 0.570 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.143 2.097 -0.903 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.081 1.211 0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.282 -0.273 2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.232 -1.076 0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.731 -0.465 1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.970 2.178 2.598 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.403 2.084 1.758 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.684 3.151 1.136 1.00 0.00 H new ATOM 656 N ASP A 42 -10.533 0.325 -1.435 1.00 0.00 N ATOM 657 CA ASP A 42 -11.897 0.797 -1.603 1.00 0.00 C ATOM 658 C ASP A 42 -12.155 1.161 -3.065 1.00 0.00 C ATOM 659 O ASP A 42 -12.999 2.006 -3.363 1.00 0.00 O ATOM 660 CB ASP A 42 -12.146 2.011 -0.705 1.00 0.00 C ATOM 661 CG ASP A 42 -13.243 1.764 0.312 1.00 0.00 C ATOM 662 OD1 ASP A 42 -14.320 1.264 -0.081 1.00 0.00 O ATOM 663 OD2 ASP A 42 -13.025 2.070 1.503 1.00 0.00 O ATOM 0 H ASP A 42 -10.448 -0.575 -0.963 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.582 -0.001 -1.316 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.224 2.270 -0.185 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.414 2.868 -1.323 1.00 0.00 H new ATOM 668 N GLY A 43 -11.422 0.515 -3.972 1.00 0.00 N ATOM 669 CA GLY A 43 -11.585 0.784 -5.391 1.00 0.00 C ATOM 670 C GLY A 43 -10.769 1.971 -5.869 1.00 0.00 C ATOM 671 O GLY A 43 -11.080 2.562 -6.902 1.00 0.00 O ATOM 0 H GLY A 43 -10.719 -0.189 -3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.295 -0.101 -5.958 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.639 0.967 -5.602 1.00 0.00 H new ATOM 675 N LYS A 44 -9.759 2.356 -5.093 1.00 0.00 N ATOM 676 CA LYS A 44 -8.923 3.507 -5.426 1.00 0.00 C ATOM 677 C LYS A 44 -7.455 3.108 -5.518 1.00 0.00 C ATOM 678 O LYS A 44 -6.955 2.390 -4.657 1.00 0.00 O ATOM 679 CB LYS A 44 -9.067 4.562 -4.334 1.00 0.00 C ATOM 680 CG LYS A 44 -8.521 5.918 -4.738 1.00 0.00 C ATOM 681 CD LYS A 44 -9.495 6.667 -5.634 1.00 0.00 C ATOM 682 CE LYS A 44 -9.131 6.527 -7.108 1.00 0.00 C ATOM 683 NZ LYS A 44 -8.406 7.726 -7.616 1.00 0.00 N ATOM 0 H LYS A 44 -9.499 1.886 -4.226 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.247 3.898 -6.391 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -10.120 4.665 -4.073 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.549 4.221 -3.438 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.317 6.510 -3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.572 5.789 -5.258 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.504 6.288 -5.471 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.503 7.722 -5.360 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.511 5.642 -7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -10.038 6.376 -7.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.176 7.592 -8.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.008 8.567 -7.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.528 7.856 -7.074 1.00 0.00 H new ATOM 697 N GLU A 45 -6.739 3.656 -6.499 1.00 0.00 N ATOM 698 CA GLU A 45 -5.310 3.397 -6.628 1.00 0.00 C ATOM 699 C GLU A 45 -4.531 4.621 -6.159 1.00 0.00 C ATOM 700 O GLU A 45 -5.076 5.718 -6.046 1.00 0.00 O ATOM 701 CB GLU A 45 -4.933 3.036 -8.070 1.00 0.00 C ATOM 702 CG GLU A 45 -3.453 2.719 -8.262 1.00 0.00 C ATOM 703 CD GLU A 45 -3.049 2.663 -9.723 1.00 0.00 C ATOM 704 OE1 GLU A 45 -3.400 3.599 -10.471 1.00 0.00 O ATOM 705 OE2 GLU A 45 -2.381 1.684 -10.120 1.00 0.00 O ATOM 0 H GLU A 45 -7.124 4.278 -7.210 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.053 2.542 -6.003 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.523 2.175 -8.384 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.205 3.864 -8.724 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.855 3.475 -7.753 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.227 1.763 -7.790 1.00 0.00 H new ATOM 712 N GLY A 46 -3.296 4.371 -5.738 1.00 0.00 N ATOM 713 CA GLY A 46 -2.460 5.416 -5.175 1.00 0.00 C ATOM 714 C GLY A 46 -1.155 4.861 -4.639 1.00 0.00 C ATOM 715 O GLY A 46 -1.142 3.830 -3.965 1.00 0.00 O ATOM 0 H GLY A 46 -2.855 3.452 -5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.251 6.166 -5.938 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.998 5.920 -4.372 1.00 0.00 H new ATOM 719 N LEU A 47 -0.090 5.639 -4.789 1.00 0.00 N ATOM 720 CA LEU A 47 1.218 5.274 -4.253 1.00 0.00 C ATOM 721 C LEU A 47 1.263 5.290 -2.720 1.00 0.00 C ATOM 722 O LEU A 47 0.544 6.041 -2.060 1.00 0.00 O ATOM 723 CB LEU A 47 2.281 6.233 -4.776 1.00 0.00 C ATOM 724 CG LEU A 47 2.892 5.875 -6.126 1.00 0.00 C ATOM 725 CD1 LEU A 47 1.923 6.185 -7.255 1.00 0.00 C ATOM 726 CD2 LEU A 47 4.191 6.637 -6.318 1.00 0.00 C ATOM 0 H LEU A 47 -0.106 6.533 -5.281 1.00 0.00 H new ATOM 0 HA LEU A 47 1.412 4.254 -4.585 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.841 7.228 -4.850 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.083 6.293 -4.040 1.00 0.00 H new ATOM 0 HG LEU A 47 3.100 4.805 -6.144 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.380 5.922 -8.209 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.009 5.607 -7.119 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.685 7.249 -7.248 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.625 6.379 -7.284 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.993 7.708 -6.284 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.889 6.372 -5.524 1.00 0.00 H new ATOM 738 N ILE A 48 2.154 4.466 -2.183 1.00 0.00 N ATOM 739 CA ILE A 48 2.351 4.384 -0.738 1.00 0.00 C ATOM 740 C ILE A 48 3.831 4.146 -0.396 1.00 0.00 C ATOM 741 O ILE A 48 4.548 3.491 -1.167 1.00 0.00 O ATOM 742 CB ILE A 48 1.487 3.271 -0.104 1.00 0.00 C ATOM 743 CG1 ILE A 48 1.888 1.900 -0.635 1.00 0.00 C ATOM 744 CG2 ILE A 48 0.000 3.497 -0.365 1.00 0.00 C ATOM 745 CD1 ILE A 48 1.929 0.819 0.424 1.00 0.00 C ATOM 0 H ILE A 48 2.753 3.844 -2.726 1.00 0.00 H new ATOM 0 HA ILE A 48 2.037 5.341 -0.321 1.00 0.00 H new ATOM 0 HB ILE A 48 1.662 3.307 0.971 1.00 0.00 H new ATOM 0 HG12 ILE A 48 1.186 1.604 -1.415 1.00 0.00 H new ATOM 0 HG13 ILE A 48 2.870 1.975 -1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -0.576 2.695 0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -0.303 4.453 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.184 3.505 -1.439 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.222 -0.126 -0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 48 2.652 1.090 1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 48 0.942 0.714 0.875 1.00 0.00 H new ATOM 757 N PRO A 49 4.320 4.699 0.751 1.00 0.00 N ATOM 758 CA PRO A 49 5.720 4.558 1.163 1.00 0.00 C ATOM 759 C PRO A 49 6.053 3.106 1.504 1.00 0.00 C ATOM 760 O PRO A 49 5.465 2.504 2.403 1.00 0.00 O ATOM 761 CB PRO A 49 5.862 5.479 2.367 1.00 0.00 C ATOM 762 CG PRO A 49 4.471 5.657 2.881 1.00 0.00 C ATOM 763 CD PRO A 49 3.558 5.524 1.691 1.00 0.00 C ATOM 0 HA PRO A 49 6.417 4.828 0.369 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.510 5.040 3.126 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.304 6.434 2.084 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.237 4.906 3.636 1.00 0.00 H new ATOM 0 HG3 PRO A 49 4.353 6.632 3.354 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.614 5.051 1.963 1.00 0.00 H new ATOM 0 HD3 PRO A 49 3.316 6.497 1.263 1.00 0.00 H new ATOM 771 N SER A 50 6.973 2.551 0.733 1.00 0.00 N ATOM 772 CA SER A 50 7.376 1.151 0.850 1.00 0.00 C ATOM 773 C SER A 50 7.754 0.640 2.237 1.00 0.00 C ATOM 774 O SER A 50 7.267 -0.405 2.665 1.00 0.00 O ATOM 775 CB SER A 50 8.510 0.826 -0.114 1.00 0.00 C ATOM 776 OG SER A 50 8.065 -0.037 -1.143 1.00 0.00 O ATOM 0 H SER A 50 7.468 3.060 0.001 1.00 0.00 H new ATOM 0 HA SER A 50 6.455 0.625 0.598 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.899 1.747 -0.549 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.331 0.358 0.429 1.00 0.00 H new ATOM 0 HG SER A 50 7.535 -0.764 -0.754 1.00 0.00 H new ATOM 782 N ASN A 51 8.549 1.410 2.964 1.00 0.00 N ATOM 783 CA ASN A 51 8.941 1.022 4.322 1.00 0.00 C ATOM 784 C ASN A 51 7.779 1.173 5.317 1.00 0.00 C ATOM 785 O ASN A 51 7.901 0.785 6.479 1.00 0.00 O ATOM 786 CB ASN A 51 10.148 1.861 4.749 1.00 0.00 C ATOM 787 CG ASN A 51 11.326 1.002 5.167 1.00 0.00 C ATOM 788 OD1 ASN A 51 12.361 0.977 4.500 1.00 0.00 O ATOM 789 ND2 ASN A 51 11.167 0.288 6.273 1.00 0.00 N ATOM 0 H ASN A 51 8.935 2.299 2.646 1.00 0.00 H new ATOM 0 HA ASN A 51 9.213 -0.034 4.322 1.00 0.00 H new ATOM 0 HB2 ASN A 51 10.447 2.509 3.925 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.862 2.510 5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 51 11.921 -0.314 6.604 1.00 0.00 H new ATOM 0 HD22 ASN A 51 10.291 0.341 6.793 1.00 0.00 H new ATOM 796 N TYR A 52 6.647 1.696 4.857 1.00 0.00 N ATOM 797 CA TYR A 52 5.489 1.878 5.738 1.00 0.00 C ATOM 798 C TYR A 52 4.463 0.741 5.657 1.00 0.00 C ATOM 799 O TYR A 52 3.460 0.768 6.371 1.00 0.00 O ATOM 800 CB TYR A 52 4.803 3.196 5.400 1.00 0.00 C ATOM 801 CG TYR A 52 5.282 4.353 6.246 1.00 0.00 C ATOM 802 CD1 TYR A 52 6.610 4.758 6.208 1.00 0.00 C ATOM 803 CD2 TYR A 52 4.410 5.033 7.088 1.00 0.00 C ATOM 804 CE1 TYR A 52 7.057 5.808 6.987 1.00 0.00 C ATOM 805 CE2 TYR A 52 4.849 6.085 7.869 1.00 0.00 C ATOM 806 CZ TYR A 52 6.174 6.469 7.815 1.00 0.00 C ATOM 807 OH TYR A 52 6.616 7.515 8.595 1.00 0.00 O ATOM 0 H TYR A 52 6.503 1.999 3.894 1.00 0.00 H new ATOM 0 HA TYR A 52 5.873 1.879 6.758 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.975 3.428 4.349 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.727 3.081 5.529 1.00 0.00 H new ATOM 0 HD1 TYR A 52 7.304 4.244 5.559 1.00 0.00 H new ATOM 0 HD2 TYR A 52 3.373 4.734 7.133 1.00 0.00 H new ATOM 0 HE1 TYR A 52 8.093 6.110 6.948 1.00 0.00 H new ATOM 0 HE2 TYR A 52 4.159 6.604 8.518 1.00 0.00 H new ATOM 0 HH TYR A 52 5.868 7.872 9.118 1.00 0.00 H new ATOM 817 N ILE A 53 4.714 -0.274 4.843 1.00 0.00 N ATOM 818 CA ILE A 53 3.794 -1.403 4.747 1.00 0.00 C ATOM 819 C ILE A 53 4.552 -2.723 4.810 1.00 0.00 C ATOM 820 O ILE A 53 5.769 -2.738 4.999 1.00 0.00 O ATOM 821 CB ILE A 53 2.952 -1.349 3.457 1.00 0.00 C ATOM 822 CG1 ILE A 53 3.859 -1.379 2.227 1.00 0.00 C ATOM 823 CG2 ILE A 53 2.064 -0.112 3.455 1.00 0.00 C ATOM 824 CD1 ILE A 53 3.445 -2.417 1.208 1.00 0.00 C ATOM 0 H ILE A 53 5.537 -0.342 4.244 1.00 0.00 H new ATOM 0 HA ILE A 53 3.116 -1.336 5.598 1.00 0.00 H new ATOM 0 HB ILE A 53 2.307 -2.227 3.421 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.856 -0.396 1.757 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.883 -1.578 2.543 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.476 -0.088 2.538 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.395 -0.143 4.315 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.685 0.782 3.511 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.129 -2.387 0.360 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.475 -3.407 1.664 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.432 -2.206 0.865 1.00 0.00 H new ATOM 836 N GLU A 54 3.831 -3.829 4.670 1.00 0.00 N ATOM 837 CA GLU A 54 4.461 -5.142 4.734 1.00 0.00 C ATOM 838 C GLU A 54 3.728 -6.167 3.878 1.00 0.00 C ATOM 839 O GLU A 54 2.508 -6.311 3.957 1.00 0.00 O ATOM 840 CB GLU A 54 4.515 -5.622 6.187 1.00 0.00 C ATOM 841 CG GLU A 54 5.885 -6.114 6.614 1.00 0.00 C ATOM 842 CD GLU A 54 6.211 -7.483 6.054 1.00 0.00 C ATOM 843 OE1 GLU A 54 5.347 -8.380 6.137 1.00 0.00 O ATOM 844 OE2 GLU A 54 7.332 -7.657 5.532 1.00 0.00 O ATOM 0 H GLU A 54 2.823 -3.844 4.513 1.00 0.00 H new ATOM 0 HA GLU A 54 5.472 -5.043 4.339 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.211 -4.806 6.842 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.791 -6.426 6.322 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.642 -5.401 6.286 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.931 -6.150 7.702 1.00 0.00 H new