USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 256 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 22 HIS : no HD1:sc= -0.391 K(o=-0.79,f=-3.8) USER MOD Set 1.2: A 37 GLN : amide:sc= -0.403 K(o=-0.79,f=-6.6!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.0106 F(o=-0.52,f=-0.011) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 141:sc= -0.153 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 44.789 2.718 8.225 1.00 0.00 N ATOM 75 CA ALA A 5 45.062 4.129 7.826 1.00 0.00 C ATOM 76 C ALA A 5 43.852 4.715 7.097 1.00 0.00 C ATOM 77 O ALA A 5 43.525 4.315 5.997 1.00 0.00 O ATOM 78 CB ALA A 5 46.267 4.051 6.888 1.00 0.00 C ATOM 0 HA ALA A 5 45.256 4.770 8.686 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.530 5.053 6.550 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.113 3.613 7.418 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.018 3.431 6.027 1.00 0.00 H new ATOM 84 N CYS A 6 43.188 5.662 7.698 1.00 0.00 N ATOM 85 CA CYS A 6 42.002 6.273 7.035 1.00 0.00 C ATOM 86 C CYS A 6 42.433 6.992 5.754 1.00 0.00 C ATOM 87 O CYS A 6 41.654 7.176 4.841 1.00 0.00 O ATOM 88 CB CYS A 6 41.448 7.270 8.052 1.00 0.00 C ATOM 89 SG CYS A 6 40.018 8.124 7.343 1.00 0.00 S ATOM 0 H CYS A 6 43.414 6.039 8.618 1.00 0.00 H new ATOM 0 HA CYS A 6 41.257 5.531 6.750 1.00 0.00 H new ATOM 0 HB2 CYS A 6 41.159 6.751 8.966 1.00 0.00 H new ATOM 0 HB3 CYS A 6 42.217 7.992 8.326 1.00 0.00 H new ATOM 94 N TYR A 7 43.672 7.397 5.680 1.00 0.00 N ATOM 95 CA TYR A 7 44.154 8.100 4.457 1.00 0.00 C ATOM 96 C TYR A 7 44.150 7.140 3.265 1.00 0.00 C ATOM 97 O TYR A 7 43.729 7.483 2.179 1.00 0.00 O ATOM 98 CB TYR A 7 45.580 8.543 4.787 1.00 0.00 C ATOM 99 CG TYR A 7 46.163 9.284 3.608 1.00 0.00 C ATOM 100 CD1 TYR A 7 45.667 10.547 3.258 1.00 0.00 C ATOM 101 CD2 TYR A 7 47.200 8.709 2.865 1.00 0.00 C ATOM 102 CE1 TYR A 7 46.209 11.232 2.163 1.00 0.00 C ATOM 103 CE2 TYR A 7 47.742 9.395 1.771 1.00 0.00 C ATOM 104 CZ TYR A 7 47.246 10.657 1.420 1.00 0.00 C ATOM 105 OH TYR A 7 47.781 11.332 0.343 1.00 0.00 O ATOM 0 H TYR A 7 44.370 7.272 6.413 1.00 0.00 H new ATOM 0 HA TYR A 7 43.520 8.945 4.188 1.00 0.00 H new ATOM 0 HB2 TYR A 7 45.578 9.184 5.668 1.00 0.00 H new ATOM 0 HB3 TYR A 7 46.196 7.676 5.025 1.00 0.00 H new ATOM 0 HD1 TYR A 7 44.868 10.992 3.832 1.00 0.00 H new ATOM 0 HD2 TYR A 7 47.583 7.736 3.135 1.00 0.00 H new ATOM 0 HE1 TYR A 7 45.826 12.205 1.892 1.00 0.00 H new ATOM 0 HE2 TYR A 7 48.542 8.951 1.198 1.00 0.00 H new ATOM 0 HH TYR A 7 48.492 10.792 -0.061 1.00 0.00 H new ATOM 115 N ARG A 8 44.614 5.936 3.463 1.00 0.00 N ATOM 116 CA ARG A 8 44.634 4.950 2.344 1.00 0.00 C ATOM 117 C ARG A 8 43.206 4.647 1.889 1.00 0.00 C ATOM 118 O ARG A 8 42.946 4.433 0.721 1.00 0.00 O ATOM 119 CB ARG A 8 45.284 3.698 2.933 1.00 0.00 C ATOM 120 CG ARG A 8 46.749 3.991 3.262 1.00 0.00 C ATOM 121 CD ARG A 8 47.491 4.375 1.981 1.00 0.00 C ATOM 122 NE ARG A 8 48.912 4.538 2.398 1.00 0.00 N ATOM 123 CZ ARG A 8 49.821 4.854 1.516 1.00 0.00 C ATOM 124 NH1 ARG A 8 49.465 5.326 0.352 1.00 0.00 N ATOM 125 NH2 ARG A 8 51.085 4.698 1.797 1.00 0.00 N ATOM 0 H ARG A 8 44.980 5.592 4.351 1.00 0.00 H new ATOM 0 HA ARG A 8 45.176 5.320 1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 8 44.753 3.389 3.833 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.217 2.873 2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.815 4.800 3.990 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.213 3.115 3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.389 3.603 1.218 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.095 5.297 1.556 1.00 0.00 H new ATOM 0 HE ARG A 8 49.175 4.402 3.374 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.477 5.448 0.132 1.00 0.00 H new ATOM 0 HH12 ARG A 8 50.175 5.573 -0.337 1.00 0.00 H new ATOM 0 HH21 ARG A 8 51.364 4.329 2.706 1.00 0.00 H new ATOM 0 HH22 ARG A 8 51.795 4.945 1.108 1.00 0.00 H new ATOM 139 N GLU A 9 42.278 4.625 2.805 1.00 0.00 N ATOM 140 CA GLU A 9 40.865 4.335 2.431 1.00 0.00 C ATOM 141 C GLU A 9 40.309 5.462 1.557 1.00 0.00 C ATOM 142 O GLU A 9 39.469 5.244 0.707 1.00 0.00 O ATOM 143 CB GLU A 9 40.113 4.266 3.760 1.00 0.00 C ATOM 144 CG GLU A 9 40.492 2.980 4.498 1.00 0.00 C ATOM 145 CD GLU A 9 39.781 2.944 5.853 1.00 0.00 C ATOM 146 OE1 GLU A 9 39.516 4.007 6.389 1.00 0.00 O ATOM 147 OE2 GLU A 9 39.512 1.854 6.330 1.00 0.00 O ATOM 0 H GLU A 9 42.437 4.796 3.798 1.00 0.00 H new ATOM 0 HA GLU A 9 40.768 3.412 1.859 1.00 0.00 H new ATOM 0 HB2 GLU A 9 40.356 5.134 4.373 1.00 0.00 H new ATOM 0 HB3 GLU A 9 39.038 4.292 3.583 1.00 0.00 H new ATOM 0 HG2 GLU A 9 40.211 2.110 3.904 1.00 0.00 H new ATOM 0 HG3 GLU A 9 41.572 2.934 4.640 1.00 0.00 H new ATOM 154 N GLY A 10 40.772 6.665 1.759 1.00 0.00 N ATOM 155 CA GLY A 10 40.269 7.803 0.940 1.00 0.00 C ATOM 156 C GLY A 10 38.940 8.296 1.515 1.00 0.00 C ATOM 157 O GLY A 10 38.071 8.747 0.796 1.00 0.00 O ATOM 0 H GLY A 10 41.476 6.909 2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 10 40.999 8.613 0.936 1.00 0.00 H new ATOM 0 HA3 GLY A 10 40.136 7.489 -0.095 1.00 0.00 H new ATOM 161 N GLY A 11 38.774 8.214 2.807 1.00 0.00 N ATOM 162 CA GLY A 11 37.499 8.678 3.426 1.00 0.00 C ATOM 163 C GLY A 11 37.564 10.189 3.660 1.00 0.00 C ATOM 164 O GLY A 11 38.484 10.855 3.227 1.00 0.00 O ATOM 0 H GLY A 11 39.465 7.846 3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.658 8.436 2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 11 37.332 8.160 4.370 1.00 0.00 H new ATOM 168 N GLU A 12 36.593 10.736 4.342 1.00 0.00 N ATOM 169 CA GLU A 12 36.599 12.206 4.604 1.00 0.00 C ATOM 170 C GLU A 12 36.672 12.477 6.110 1.00 0.00 C ATOM 171 O GLU A 12 36.158 11.722 6.912 1.00 0.00 O ATOM 172 CB GLU A 12 35.274 12.716 4.032 1.00 0.00 C ATOM 173 CG GLU A 12 35.273 12.546 2.511 1.00 0.00 C ATOM 174 CD GLU A 12 33.898 12.925 1.956 1.00 0.00 C ATOM 175 OE1 GLU A 12 32.994 13.122 2.751 1.00 0.00 O ATOM 176 OE2 GLU A 12 33.774 13.012 0.745 1.00 0.00 O ATOM 0 H GLU A 12 35.797 10.230 4.729 1.00 0.00 H new ATOM 0 HA GLU A 12 37.458 12.701 4.151 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.441 12.166 4.470 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.134 13.766 4.291 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.043 13.174 2.064 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.511 11.515 2.249 1.00 0.00 H new ATOM 183 N CYS A 13 37.306 13.550 6.501 1.00 0.00 N ATOM 184 CA CYS A 13 37.409 13.869 7.955 1.00 0.00 C ATOM 185 C CYS A 13 36.356 14.910 8.340 1.00 0.00 C ATOM 186 O CYS A 13 36.334 16.007 7.818 1.00 0.00 O ATOM 187 CB CYS A 13 38.817 14.438 8.139 1.00 0.00 C ATOM 188 SG CYS A 13 40.004 13.078 8.272 1.00 0.00 S ATOM 0 H CYS A 13 37.757 14.219 5.877 1.00 0.00 H new ATOM 0 HA CYS A 13 37.239 12.995 8.583 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.075 15.079 7.296 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.856 15.058 9.035 1.00 0.00 H new ATOM 193 N LEU A 14 35.481 14.578 9.249 1.00 0.00 N ATOM 194 CA LEU A 14 34.433 15.555 9.660 1.00 0.00 C ATOM 195 C LEU A 14 34.606 15.935 11.131 1.00 0.00 C ATOM 196 O LEU A 14 34.869 15.098 11.972 1.00 0.00 O ATOM 197 CB LEU A 14 33.104 14.829 9.450 1.00 0.00 C ATOM 198 CG LEU A 14 32.853 14.623 7.954 1.00 0.00 C ATOM 199 CD1 LEU A 14 33.146 15.922 7.196 1.00 0.00 C ATOM 200 CD2 LEU A 14 33.766 13.510 7.434 1.00 0.00 C ATOM 0 H LEU A 14 35.446 13.676 9.724 1.00 0.00 H new ATOM 0 HA LEU A 14 34.489 16.479 9.085 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.121 13.866 9.961 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.291 15.408 9.888 1.00 0.00 H new ATOM 0 HG LEU A 14 31.811 14.344 7.798 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.966 15.771 6.132 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.494 16.714 7.565 1.00 0.00 H new ATOM 0 HD13 LEU A 14 34.187 16.207 7.351 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.589 13.362 6.369 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.807 13.790 7.593 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.553 12.585 7.969 1.00 0.00 H new ATOM 212 N GLN A 15 34.453 17.190 11.448 1.00 0.00 N ATOM 213 CA GLN A 15 34.602 17.623 12.866 1.00 0.00 C ATOM 214 C GLN A 15 33.491 17.006 13.719 1.00 0.00 C ATOM 215 O GLN A 15 33.652 16.788 14.903 1.00 0.00 O ATOM 216 CB GLN A 15 34.470 19.145 12.829 1.00 0.00 C ATOM 217 CG GLN A 15 35.520 19.727 11.880 1.00 0.00 C ATOM 218 CD GLN A 15 35.386 21.251 11.846 1.00 0.00 C ATOM 219 OE1 GLN A 15 34.908 21.851 12.788 1.00 0.00 O ATOM 220 NE2 GLN A 15 35.792 21.906 10.794 1.00 0.00 N ATOM 0 H GLN A 15 34.231 17.935 10.787 1.00 0.00 H new ATOM 0 HA GLN A 15 35.551 17.309 13.301 1.00 0.00 H new ATOM 0 HB2 GLN A 15 33.470 19.426 12.498 1.00 0.00 H new ATOM 0 HB3 GLN A 15 34.602 19.556 13.830 1.00 0.00 H new ATOM 0 HG2 GLN A 15 36.520 19.446 12.210 1.00 0.00 H new ATOM 0 HG3 GLN A 15 35.388 19.317 10.879 1.00 0.00 H new ATOM 0 HE21 GLN A 15 36.193 21.402 10.003 1.00 0.00 H new ATOM 0 HE22 GLN A 15 35.708 22.922 10.762 1.00 0.00 H new ATOM 229 N ARG A 16 32.366 16.722 13.122 1.00 0.00 N ATOM 230 CA ARG A 16 31.242 16.117 13.893 1.00 0.00 C ATOM 231 C ARG A 16 30.526 15.063 13.041 1.00 0.00 C ATOM 232 O ARG A 16 29.342 15.160 12.788 1.00 0.00 O ATOM 233 CB ARG A 16 30.302 17.283 14.204 1.00 0.00 C ATOM 234 CG ARG A 16 31.018 18.298 15.097 1.00 0.00 C ATOM 235 CD ARG A 16 30.095 19.491 15.351 1.00 0.00 C ATOM 236 NE ARG A 16 29.977 20.171 14.030 1.00 0.00 N ATOM 237 CZ ARG A 16 29.183 21.198 13.892 1.00 0.00 C ATOM 238 NH1 ARG A 16 28.050 21.067 13.256 1.00 0.00 N ATOM 239 NH2 ARG A 16 29.523 22.358 14.384 1.00 0.00 N ATOM 0 H ARG A 16 32.176 16.883 12.133 1.00 0.00 H new ATOM 0 HA ARG A 16 31.584 15.617 14.799 1.00 0.00 H new ATOM 0 HB2 ARG A 16 29.981 17.761 13.278 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.404 16.916 14.701 1.00 0.00 H new ATOM 0 HG2 ARG A 16 31.298 17.833 16.042 1.00 0.00 H new ATOM 0 HG3 ARG A 16 31.940 18.632 14.620 1.00 0.00 H new ATOM 0 HD2 ARG A 16 29.121 19.166 15.717 1.00 0.00 H new ATOM 0 HD3 ARG A 16 30.512 20.160 16.104 1.00 0.00 H new ATOM 0 HE ARG A 16 30.517 19.834 13.233 1.00 0.00 H new ATOM 0 HH11 ARG A 16 27.785 20.162 12.867 1.00 0.00 H new ATOM 0 HH12 ARG A 16 27.430 21.870 13.148 1.00 0.00 H new ATOM 0 HH21 ARG A 16 30.410 22.463 14.877 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.902 23.160 14.276 1.00 0.00 H new ATOM 253 N CYS A 17 31.240 14.062 12.595 1.00 0.00 N ATOM 254 CA CYS A 17 30.611 12.998 11.755 1.00 0.00 C ATOM 255 C CYS A 17 29.202 12.669 12.258 1.00 0.00 C ATOM 256 O CYS A 17 29.005 12.333 13.409 1.00 0.00 O ATOM 257 CB CYS A 17 31.529 11.785 11.909 1.00 0.00 C ATOM 258 SG CYS A 17 31.086 10.534 10.678 1.00 0.00 S ATOM 0 H CYS A 17 32.236 13.935 12.777 1.00 0.00 H new ATOM 0 HA CYS A 17 30.505 13.309 10.716 1.00 0.00 H new ATOM 0 HB2 CYS A 17 32.569 12.084 11.781 1.00 0.00 H new ATOM 0 HB3 CYS A 17 31.437 11.371 12.913 1.00 0.00 H new ATOM 263 N ILE A 18 28.222 12.762 11.401 1.00 0.00 N ATOM 264 CA ILE A 18 26.826 12.453 11.825 1.00 0.00 C ATOM 265 C ILE A 18 26.514 10.976 11.568 1.00 0.00 C ATOM 266 O ILE A 18 27.303 10.257 10.987 1.00 0.00 O ATOM 267 CB ILE A 18 25.943 13.350 10.956 1.00 0.00 C ATOM 268 CG1 ILE A 18 26.335 14.813 11.170 1.00 0.00 C ATOM 269 CG2 ILE A 18 24.475 13.154 11.344 1.00 0.00 C ATOM 270 CD1 ILE A 18 25.531 15.701 10.219 1.00 0.00 C ATOM 0 H ILE A 18 28.327 13.039 10.425 1.00 0.00 H new ATOM 0 HA ILE A 18 26.664 12.631 12.888 1.00 0.00 H new ATOM 0 HB ILE A 18 26.080 13.086 9.907 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.146 15.104 12.203 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.402 14.944 10.992 1.00 0.00 H new ATOM 0 HG21 ILE A 18 23.846 13.794 10.724 1.00 0.00 H new ATOM 0 HG22 ILE A 18 24.194 12.112 11.191 1.00 0.00 H new ATOM 0 HG23 ILE A 18 24.338 13.417 12.393 1.00 0.00 H new ATOM 0 HD11 ILE A 18 25.810 16.744 10.371 1.00 0.00 H new ATOM 0 HD12 ILE A 18 25.742 15.416 9.189 1.00 0.00 H new ATOM 0 HD13 ILE A 18 24.467 15.578 10.418 1.00 0.00 H new ATOM 282 N GLY A 19 25.370 10.518 11.998 1.00 0.00 N ATOM 283 CA GLY A 19 25.011 9.088 11.780 1.00 0.00 C ATOM 284 C GLY A 19 25.063 8.769 10.286 1.00 0.00 C ATOM 285 O GLY A 19 25.650 7.792 9.866 1.00 0.00 O ATOM 0 H GLY A 19 24.669 11.072 12.490 1.00 0.00 H new ATOM 0 HA2 GLY A 19 25.700 8.442 12.324 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.013 8.889 12.170 1.00 0.00 H new ATOM 289 N LEU A 20 24.449 9.591 9.485 1.00 0.00 N ATOM 290 CA LEU A 20 24.451 9.354 8.012 1.00 0.00 C ATOM 291 C LEU A 20 25.830 8.880 7.549 1.00 0.00 C ATOM 292 O LEU A 20 25.951 8.001 6.719 1.00 0.00 O ATOM 293 CB LEU A 20 24.120 10.714 7.398 1.00 0.00 C ATOM 294 CG LEU A 20 23.827 10.547 5.907 1.00 0.00 C ATOM 295 CD1 LEU A 20 25.126 10.230 5.164 1.00 0.00 C ATOM 296 CD2 LEU A 20 22.833 9.401 5.707 1.00 0.00 C ATOM 0 H LEU A 20 23.942 10.423 9.787 1.00 0.00 H new ATOM 0 HA LEU A 20 23.738 8.584 7.717 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.258 11.151 7.901 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.954 11.401 7.540 1.00 0.00 H new ATOM 0 HG LEU A 20 23.400 11.471 5.516 1.00 0.00 H new ATOM 0 HD11 LEU A 20 24.917 10.111 4.101 1.00 0.00 H new ATOM 0 HD12 LEU A 20 25.835 11.046 5.305 1.00 0.00 H new ATOM 0 HD13 LEU A 20 25.553 9.307 5.556 1.00 0.00 H new ATOM 0 HD21 LEU A 20 22.624 9.282 4.644 1.00 0.00 H new ATOM 0 HD22 LEU A 20 23.259 8.477 6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.907 9.626 6.236 1.00 0.00 H new ATOM 308 N PHE A 21 26.867 9.461 8.078 1.00 0.00 N ATOM 309 CA PHE A 21 28.243 9.053 7.672 1.00 0.00 C ATOM 310 C PHE A 21 28.739 7.898 8.545 1.00 0.00 C ATOM 311 O PHE A 21 28.871 8.029 9.746 1.00 0.00 O ATOM 312 CB PHE A 21 29.104 10.296 7.902 1.00 0.00 C ATOM 313 CG PHE A 21 28.718 11.369 6.914 1.00 0.00 C ATOM 314 CD1 PHE A 21 29.361 11.440 5.672 1.00 0.00 C ATOM 315 CD2 PHE A 21 27.719 12.293 7.239 1.00 0.00 C ATOM 316 CE1 PHE A 21 29.004 12.437 4.756 1.00 0.00 C ATOM 317 CE2 PHE A 21 27.363 13.290 6.324 1.00 0.00 C ATOM 318 CZ PHE A 21 28.005 13.362 5.082 1.00 0.00 C ATOM 0 H PHE A 21 26.824 10.203 8.776 1.00 0.00 H new ATOM 0 HA PHE A 21 28.280 8.708 6.639 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.970 10.660 8.921 1.00 0.00 H new ATOM 0 HB3 PHE A 21 30.159 10.046 7.789 1.00 0.00 H new ATOM 0 HD1 PHE A 21 30.132 10.726 5.421 1.00 0.00 H new ATOM 0 HD2 PHE A 21 27.222 12.237 8.196 1.00 0.00 H new ATOM 0 HE1 PHE A 21 29.499 12.492 3.798 1.00 0.00 H new ATOM 0 HE2 PHE A 21 26.593 14.004 6.576 1.00 0.00 H new ATOM 0 HZ PHE A 21 27.730 14.131 4.375 1.00 0.00 H new ATOM 328 N HIS A 22 29.024 6.770 7.954 1.00 0.00 N ATOM 329 CA HIS A 22 29.522 5.618 8.758 1.00 0.00 C ATOM 330 C HIS A 22 30.914 5.941 9.306 1.00 0.00 C ATOM 331 O HIS A 22 31.666 6.682 8.706 1.00 0.00 O ATOM 332 CB HIS A 22 29.583 4.444 7.782 1.00 0.00 C ATOM 333 CG HIS A 22 28.191 4.094 7.335 1.00 0.00 C ATOM 334 ND1 HIS A 22 27.330 3.342 8.120 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.495 4.386 6.188 1.00 0.00 C ATOM 336 CE1 HIS A 22 26.176 3.208 7.440 1.00 0.00 C ATOM 337 NE2 HIS A 22 26.223 3.826 6.256 1.00 0.00 N ATOM 0 H HIS A 22 28.934 6.596 6.953 1.00 0.00 H new ATOM 0 HA HIS A 22 28.882 5.394 9.611 1.00 0.00 H new ATOM 0 HB2 HIS A 22 30.199 4.704 6.921 1.00 0.00 H new ATOM 0 HB3 HIS A 22 30.051 3.583 8.260 1.00 0.00 H new ATOM 0 HD2 HIS A 22 27.877 4.963 5.359 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.316 2.667 7.807 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.485 3.876 5.553 1.00 0.00 H new ATOM 345 N LYS A 23 31.264 5.403 10.441 1.00 0.00 N ATOM 346 CA LYS A 23 32.608 5.702 11.013 1.00 0.00 C ATOM 347 C LYS A 23 33.554 4.511 10.844 1.00 0.00 C ATOM 348 O LYS A 23 33.264 3.407 11.261 1.00 0.00 O ATOM 349 CB LYS A 23 32.361 5.975 12.495 1.00 0.00 C ATOM 350 CG LYS A 23 33.689 6.324 13.173 1.00 0.00 C ATOM 351 CD LYS A 23 33.457 6.553 14.668 1.00 0.00 C ATOM 352 CE LYS A 23 32.710 7.873 14.871 1.00 0.00 C ATOM 353 NZ LYS A 23 32.559 8.003 16.347 1.00 0.00 N ATOM 0 H LYS A 23 30.683 4.774 10.995 1.00 0.00 H new ATOM 0 HA LYS A 23 33.078 6.547 10.510 1.00 0.00 H new ATOM 0 HB2 LYS A 23 31.653 6.795 12.612 1.00 0.00 H new ATOM 0 HB3 LYS A 23 31.916 5.100 12.969 1.00 0.00 H new ATOM 0 HG2 LYS A 23 34.407 5.518 13.025 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.116 7.218 12.720 1.00 0.00 H new ATOM 0 HD2 LYS A 23 32.881 5.728 15.088 1.00 0.00 H new ATOM 0 HD3 LYS A 23 34.411 6.577 15.196 1.00 0.00 H new ATOM 0 HE2 LYS A 23 33.269 8.711 14.455 1.00 0.00 H new ATOM 0 HE3 LYS A 23 31.740 7.859 14.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 32.055 8.885 16.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 32.018 7.194 16.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 33.499 8.020 16.792 1.00 0.00 H new ATOM 367 N ILE A 24 34.692 4.738 10.249 1.00 0.00 N ATOM 368 CA ILE A 24 35.678 3.637 10.062 1.00 0.00 C ATOM 369 C ILE A 24 36.766 3.757 11.127 1.00 0.00 C ATOM 370 O ILE A 24 37.254 2.778 11.655 1.00 0.00 O ATOM 371 CB ILE A 24 36.274 3.861 8.671 1.00 0.00 C ATOM 372 CG1 ILE A 24 35.156 4.192 7.681 1.00 0.00 C ATOM 373 CG2 ILE A 24 37.005 2.595 8.217 1.00 0.00 C ATOM 374 CD1 ILE A 24 34.302 2.945 7.440 1.00 0.00 C ATOM 0 H ILE A 24 34.983 5.644 9.882 1.00 0.00 H new ATOM 0 HA ILE A 24 35.227 2.649 10.151 1.00 0.00 H new ATOM 0 HB ILE A 24 36.979 4.691 8.709 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.537 5.000 8.072 1.00 0.00 H new ATOM 0 HG13 ILE A 24 35.581 4.542 6.740 1.00 0.00 H new ATOM 0 HG21 ILE A 24 37.429 2.755 7.226 1.00 0.00 H new ATOM 0 HG22 ILE A 24 37.805 2.364 8.921 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.302 1.762 8.180 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.505 3.181 6.735 1.00 0.00 H new ATOM 0 HD12 ILE A 24 34.926 2.150 7.031 1.00 0.00 H new ATOM 0 HD13 ILE A 24 33.866 2.615 8.383 1.00 0.00 H new ATOM 386 N GLY A 25 37.141 4.965 11.444 1.00 0.00 N ATOM 387 CA GLY A 25 38.193 5.182 12.475 1.00 0.00 C ATOM 388 C GLY A 25 38.290 6.676 12.793 1.00 0.00 C ATOM 389 O GLY A 25 37.322 7.403 12.697 1.00 0.00 O ATOM 0 H GLY A 25 36.761 5.816 11.030 1.00 0.00 H new ATOM 0 HA2 GLY A 25 37.954 4.621 13.378 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.153 4.812 12.115 1.00 0.00 H new ATOM 393 N THR A 26 39.449 7.142 13.172 1.00 0.00 N ATOM 394 CA THR A 26 39.600 8.591 13.495 1.00 0.00 C ATOM 395 C THR A 26 40.627 9.241 12.561 1.00 0.00 C ATOM 396 O THR A 26 41.440 8.571 11.955 1.00 0.00 O ATOM 397 CB THR A 26 40.089 8.623 14.945 1.00 0.00 C ATOM 398 OG1 THR A 26 41.364 8.002 15.027 1.00 0.00 O ATOM 399 CG2 THR A 26 39.095 7.875 15.837 1.00 0.00 C ATOM 0 H THR A 26 40.297 6.584 13.272 1.00 0.00 H new ATOM 0 HA THR A 26 38.669 9.143 13.368 1.00 0.00 H new ATOM 0 HB THR A 26 40.167 9.657 15.280 1.00 0.00 H new ATOM 0 HG1 THR A 26 41.679 8.023 15.955 1.00 0.00 H new ATOM 0 HG21 THR A 26 39.444 7.898 16.869 1.00 0.00 H new ATOM 0 HG22 THR A 26 38.118 8.353 15.773 1.00 0.00 H new ATOM 0 HG23 THR A 26 39.015 6.840 15.504 1.00 0.00 H new ATOM 407 N CYS A 27 40.593 10.543 12.436 1.00 0.00 N ATOM 408 CA CYS A 27 41.564 11.234 11.536 1.00 0.00 C ATOM 409 C CYS A 27 42.862 11.548 12.283 1.00 0.00 C ATOM 410 O CYS A 27 43.129 11.018 13.343 1.00 0.00 O ATOM 411 CB CYS A 27 40.870 12.530 11.116 1.00 0.00 C ATOM 412 SG CYS A 27 39.503 12.148 9.994 1.00 0.00 S ATOM 0 H CYS A 27 39.936 11.157 12.918 1.00 0.00 H new ATOM 0 HA CYS A 27 41.832 10.615 10.680 1.00 0.00 H new ATOM 0 HB2 CYS A 27 40.497 13.056 11.995 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.582 13.194 10.626 1.00 0.00 H new ATOM 417 N ASN A 28 43.671 12.405 11.726 1.00 0.00 N ATOM 418 CA ASN A 28 44.962 12.763 12.384 1.00 0.00 C ATOM 419 C ASN A 28 44.716 13.482 13.710 1.00 0.00 C ATOM 420 O ASN A 28 45.382 13.231 14.695 1.00 0.00 O ATOM 421 CB ASN A 28 45.663 13.695 11.396 1.00 0.00 C ATOM 422 CG ASN A 28 46.161 12.887 10.196 1.00 0.00 C ATOM 423 OD1 ASN A 28 46.757 11.744 10.398 1.00 0.00 O flip ATOM 424 ND2 ASN A 28 46.007 13.301 9.065 1.00 0.00 N flip ATOM 0 H ASN A 28 43.494 12.876 10.839 1.00 0.00 H new ATOM 0 HA ASN A 28 45.558 11.880 12.615 1.00 0.00 H new ATOM 0 HB2 ASN A 28 44.976 14.473 11.064 1.00 0.00 H new ATOM 0 HB3 ASN A 28 46.500 14.196 11.883 1.00 0.00 H new ATOM 0 HD21 ASN A 28 45.541 14.195 8.908 1.00 0.00 H new ATOM 0 HD22 ASN A 28 46.344 12.755 8.272 1.00 0.00 H new ATOM 431 N PHE A 29 43.775 14.380 13.743 1.00 0.00 N ATOM 432 CA PHE A 29 43.504 15.118 15.009 1.00 0.00 C ATOM 433 C PHE A 29 42.283 16.030 14.847 1.00 0.00 C ATOM 434 O PHE A 29 42.088 16.646 13.818 1.00 0.00 O ATOM 435 CB PHE A 29 44.770 15.941 15.249 1.00 0.00 C ATOM 436 CG PHE A 29 44.571 16.856 16.434 1.00 0.00 C ATOM 437 CD1 PHE A 29 44.462 16.319 17.722 1.00 0.00 C ATOM 438 CD2 PHE A 29 44.502 18.241 16.244 1.00 0.00 C ATOM 439 CE1 PHE A 29 44.283 17.168 18.821 1.00 0.00 C ATOM 440 CE2 PHE A 29 44.323 19.090 17.343 1.00 0.00 C ATOM 441 CZ PHE A 29 44.213 18.553 18.631 1.00 0.00 C ATOM 0 H PHE A 29 43.183 14.636 12.953 1.00 0.00 H new ATOM 0 HA PHE A 29 43.281 14.452 15.842 1.00 0.00 H new ATOM 0 HB2 PHE A 29 45.617 15.278 15.428 1.00 0.00 H new ATOM 0 HB3 PHE A 29 45.007 16.527 14.361 1.00 0.00 H new ATOM 0 HD1 PHE A 29 44.516 15.250 17.868 1.00 0.00 H new ATOM 0 HD2 PHE A 29 44.587 18.655 15.250 1.00 0.00 H new ATOM 0 HE1 PHE A 29 44.199 16.754 19.815 1.00 0.00 H new ATOM 0 HE2 PHE A 29 44.270 20.159 17.197 1.00 0.00 H new ATOM 0 HZ PHE A 29 44.074 19.208 19.479 1.00 0.00 H new ATOM 451 N ARG A 30 41.460 16.116 15.858 1.00 0.00 N ATOM 452 CA ARG A 30 40.249 16.985 15.771 1.00 0.00 C ATOM 453 C ARG A 30 39.376 16.569 14.583 1.00 0.00 C ATOM 454 O ARG A 30 38.562 17.331 14.102 1.00 0.00 O ATOM 455 CB ARG A 30 40.789 18.401 15.570 1.00 0.00 C ATOM 456 CG ARG A 30 41.582 18.821 16.808 1.00 0.00 C ATOM 457 CD ARG A 30 40.616 19.134 17.952 1.00 0.00 C ATOM 458 NE ARG A 30 41.480 19.658 19.047 1.00 0.00 N ATOM 459 CZ ARG A 30 41.048 19.655 20.278 1.00 0.00 C ATOM 460 NH1 ARG A 30 40.365 18.637 20.727 1.00 0.00 N ATOM 461 NH2 ARG A 30 41.301 20.668 21.061 1.00 0.00 N ATOM 0 H ARG A 30 41.574 15.621 16.743 1.00 0.00 H new ATOM 0 HA ARG A 30 39.625 16.909 16.662 1.00 0.00 H new ATOM 0 HB2 ARG A 30 41.426 18.437 14.686 1.00 0.00 H new ATOM 0 HB3 ARG A 30 39.966 19.095 15.398 1.00 0.00 H new ATOM 0 HG2 ARG A 30 42.265 18.024 17.103 1.00 0.00 H new ATOM 0 HG3 ARG A 30 42.191 19.696 16.583 1.00 0.00 H new ATOM 0 HD2 ARG A 30 39.870 19.870 17.650 1.00 0.00 H new ATOM 0 HD3 ARG A 30 40.074 18.242 18.268 1.00 0.00 H new ATOM 0 HE ARG A 30 42.410 20.019 18.834 1.00 0.00 H new ATOM 0 HH11 ARG A 30 40.169 17.844 20.115 1.00 0.00 H new ATOM 0 HH12 ARG A 30 40.027 18.634 21.689 1.00 0.00 H new ATOM 0 HH21 ARG A 30 41.837 21.462 20.711 1.00 0.00 H new ATOM 0 HH22 ARG A 30 40.963 20.666 22.023 1.00 0.00 H new ATOM 475 N PHE A 31 39.535 15.364 14.110 1.00 0.00 N ATOM 476 CA PHE A 31 38.711 14.903 12.956 1.00 0.00 C ATOM 477 C PHE A 31 38.452 13.398 13.062 1.00 0.00 C ATOM 478 O PHE A 31 39.235 12.663 13.631 1.00 0.00 O ATOM 479 CB PHE A 31 39.554 15.212 11.717 1.00 0.00 C ATOM 480 CG PHE A 31 39.500 16.693 11.419 1.00 0.00 C ATOM 481 CD1 PHE A 31 38.291 17.289 11.039 1.00 0.00 C ATOM 482 CD2 PHE A 31 40.662 17.469 11.520 1.00 0.00 C ATOM 483 CE1 PHE A 31 38.244 18.661 10.761 1.00 0.00 C ATOM 484 CE2 PHE A 31 40.614 18.841 11.242 1.00 0.00 C ATOM 485 CZ PHE A 31 39.405 19.437 10.863 1.00 0.00 C ATOM 0 H PHE A 31 40.199 14.679 14.472 1.00 0.00 H new ATOM 0 HA PHE A 31 37.739 15.394 12.921 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.586 14.902 11.881 1.00 0.00 H new ATOM 0 HB3 PHE A 31 39.183 14.646 10.863 1.00 0.00 H new ATOM 0 HD1 PHE A 31 37.395 16.691 10.960 1.00 0.00 H new ATOM 0 HD2 PHE A 31 41.595 17.009 11.812 1.00 0.00 H new ATOM 0 HE1 PHE A 31 37.312 19.121 10.468 1.00 0.00 H new ATOM 0 HE2 PHE A 31 41.510 19.439 11.320 1.00 0.00 H new ATOM 0 HZ PHE A 31 39.368 20.495 10.649 1.00 0.00 H new ATOM 495 N LYS A 32 37.364 12.931 12.513 1.00 0.00 N ATOM 496 CA LYS A 32 37.067 11.471 12.578 1.00 0.00 C ATOM 497 C LYS A 32 37.022 10.885 11.166 1.00 0.00 C ATOM 498 O LYS A 32 36.822 11.591 10.197 1.00 0.00 O ATOM 499 CB LYS A 32 35.698 11.368 13.250 1.00 0.00 C ATOM 500 CG LYS A 32 35.783 11.938 14.668 1.00 0.00 C ATOM 501 CD LYS A 32 34.492 11.620 15.425 1.00 0.00 C ATOM 502 CE LYS A 32 34.612 12.116 16.868 1.00 0.00 C ATOM 503 NZ LYS A 32 33.262 11.899 17.459 1.00 0.00 N ATOM 0 H LYS A 32 36.669 13.495 12.023 1.00 0.00 H new ATOM 0 HA LYS A 32 37.827 10.918 13.130 1.00 0.00 H new ATOM 0 HB2 LYS A 32 34.954 11.915 12.670 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.374 10.328 13.283 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.639 11.512 15.192 1.00 0.00 H new ATOM 0 HG3 LYS A 32 35.938 13.016 14.629 1.00 0.00 H new ATOM 0 HD2 LYS A 32 33.643 12.097 14.935 1.00 0.00 H new ATOM 0 HD3 LYS A 32 34.305 10.546 15.412 1.00 0.00 H new ATOM 0 HE2 LYS A 32 35.376 11.563 17.414 1.00 0.00 H new ATOM 0 HE3 LYS A 32 34.894 13.168 16.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 33.262 12.215 18.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 32.557 12.443 16.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 33.024 10.888 17.418 1.00 0.00 H new ATOM 517 N CYS A 33 37.211 9.602 11.038 1.00 0.00 N ATOM 518 CA CYS A 33 37.185 8.978 9.684 1.00 0.00 C ATOM 519 C CYS A 33 35.789 8.426 9.376 1.00 0.00 C ATOM 520 O CYS A 33 35.287 7.560 10.065 1.00 0.00 O ATOM 521 CB CYS A 33 38.208 7.844 9.749 1.00 0.00 C ATOM 522 SG CYS A 33 38.426 7.135 8.098 1.00 0.00 S ATOM 0 H CYS A 33 37.382 8.958 11.810 1.00 0.00 H new ATOM 0 HA CYS A 33 37.420 9.695 8.898 1.00 0.00 H new ATOM 0 HB2 CYS A 33 39.160 8.219 10.124 1.00 0.00 H new ATOM 0 HB3 CYS A 33 37.872 7.076 10.445 1.00 0.00 H new ATOM 527 N CYS A 34 35.163 8.921 8.343 1.00 0.00 N ATOM 528 CA CYS A 34 33.802 8.426 7.985 1.00 0.00 C ATOM 529 C CYS A 34 33.702 8.212 6.472 1.00 0.00 C ATOM 530 O CYS A 34 34.530 8.679 5.715 1.00 0.00 O ATOM 531 CB CYS A 34 32.843 9.529 8.432 1.00 0.00 C ATOM 532 SG CYS A 34 32.837 9.629 10.239 1.00 0.00 S ATOM 0 H CYS A 34 35.535 9.647 7.731 1.00 0.00 H new ATOM 0 HA CYS A 34 33.573 7.472 8.461 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.147 10.485 8.005 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.838 9.322 8.065 1.00 0.00 H new ATOM 537 N LYS A 35 32.697 7.510 6.026 1.00 0.00 N ATOM 538 CA LYS A 35 32.551 7.268 4.562 1.00 0.00 C ATOM 539 C LYS A 35 31.148 7.662 4.091 1.00 0.00 C ATOM 540 O LYS A 35 30.167 7.444 4.775 1.00 0.00 O ATOM 541 CB LYS A 35 32.777 5.767 4.388 1.00 0.00 C ATOM 542 CG LYS A 35 34.239 5.436 4.694 1.00 0.00 C ATOM 543 CD LYS A 35 35.127 5.937 3.553 1.00 0.00 C ATOM 544 CE LYS A 35 36.501 5.273 3.650 1.00 0.00 C ATOM 545 NZ LYS A 35 36.263 3.853 3.266 1.00 0.00 N ATOM 0 H LYS A 35 31.972 7.094 6.610 1.00 0.00 H new ATOM 0 HA LYS A 35 33.254 7.858 3.974 1.00 0.00 H new ATOM 0 HB2 LYS A 35 32.119 5.209 5.054 1.00 0.00 H new ATOM 0 HB3 LYS A 35 32.530 5.466 3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 35 34.539 5.901 5.633 1.00 0.00 H new ATOM 0 HG3 LYS A 35 34.361 4.360 4.818 1.00 0.00 H new ATOM 0 HD2 LYS A 35 34.667 5.708 2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 35 35.230 7.021 3.607 1.00 0.00 H new ATOM 0 HE2 LYS A 35 37.219 5.749 2.982 1.00 0.00 H new ATOM 0 HE3 LYS A 35 36.907 5.348 4.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 37.057 3.512 2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 36.184 3.270 4.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 35.382 3.785 2.718 1.00 0.00 H new ATOM 559 N PHE A 36 31.047 8.239 2.924 1.00 0.00 N ATOM 560 CA PHE A 36 29.711 8.648 2.402 1.00 0.00 C ATOM 561 C PHE A 36 29.274 7.703 1.280 1.00 0.00 C ATOM 562 O PHE A 36 30.064 7.311 0.445 1.00 0.00 O ATOM 563 CB PHE A 36 29.917 10.062 1.861 1.00 0.00 C ATOM 564 CG PHE A 36 28.637 10.554 1.229 1.00 0.00 C ATOM 565 CD1 PHE A 36 27.613 11.071 2.032 1.00 0.00 C ATOM 566 CD2 PHE A 36 28.474 10.496 -0.160 1.00 0.00 C ATOM 567 CE1 PHE A 36 26.427 11.530 1.446 1.00 0.00 C ATOM 568 CE2 PHE A 36 27.288 10.954 -0.746 1.00 0.00 C ATOM 569 CZ PHE A 36 26.265 11.471 0.056 1.00 0.00 C ATOM 0 H PHE A 36 31.834 8.445 2.308 1.00 0.00 H new ATOM 0 HA PHE A 36 28.937 8.613 3.168 1.00 0.00 H new ATOM 0 HB2 PHE A 36 30.217 10.731 2.668 1.00 0.00 H new ATOM 0 HB3 PHE A 36 30.723 10.068 1.127 1.00 0.00 H new ATOM 0 HD1 PHE A 36 27.738 11.116 3.104 1.00 0.00 H new ATOM 0 HD2 PHE A 36 29.264 10.098 -0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 36 25.638 11.929 2.065 1.00 0.00 H new ATOM 0 HE2 PHE A 36 27.163 10.908 -1.818 1.00 0.00 H new ATOM 0 HZ PHE A 36 25.350 11.825 -0.397 1.00 0.00 H new ATOM 579 N GLN A 37 28.023 7.333 1.252 1.00 0.00 N ATOM 580 CA GLN A 37 27.544 6.412 0.181 1.00 0.00 C ATOM 581 C GLN A 37 26.221 6.916 -0.399 1.00 0.00 C ATOM 582 O GLN A 37 26.104 8.112 -0.606 1.00 0.00 O ATOM 583 CB GLN A 37 27.345 5.066 0.877 1.00 0.00 C ATOM 584 CG GLN A 37 26.258 5.201 1.946 1.00 0.00 C ATOM 585 CD GLN A 37 25.876 3.812 2.461 1.00 0.00 C ATOM 586 OE1 GLN A 37 26.193 3.457 3.579 1.00 0.00 O ATOM 587 NE2 GLN A 37 25.202 3.006 1.688 1.00 0.00 N ATOM 588 OXT GLN A 37 25.346 6.096 -0.625 1.00 0.00 O ATOM 0 H GLN A 37 27.313 7.627 1.922 1.00 0.00 H new ATOM 0 HA GLN A 37 28.248 6.343 -0.649 1.00 0.00 H new ATOM 0 HB2 GLN A 37 27.062 4.306 0.149 1.00 0.00 H new ATOM 0 HB3 GLN A 37 28.279 4.738 1.332 1.00 0.00 H new ATOM 0 HG2 GLN A 37 26.616 5.820 2.769 1.00 0.00 H new ATOM 0 HG3 GLN A 37 25.383 5.700 1.529 1.00 0.00 H new ATOM 0 HE21 GLN A 37 24.936 3.304 0.749 1.00 0.00 H new ATOM 0 HE22 GLN A 37 24.941 2.078 2.022 1.00 0.00 H new