USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=2 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 22 HIS : no HD1:sc=-0.000221 X(o=-0.00022,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0103 K(o=-0.01,f=-1.6!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.132 K(o=-0.13,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 45.323 4.489 7.448 1.00 0.00 N ATOM 75 CA ALA A 5 45.283 5.887 6.934 1.00 0.00 C ATOM 76 C ALA A 5 43.930 6.177 6.278 1.00 0.00 C ATOM 77 O ALA A 5 43.601 5.632 5.243 1.00 0.00 O ATOM 78 CB ALA A 5 46.409 5.950 5.902 1.00 0.00 C ATOM 0 HA ALA A 5 45.408 6.626 7.726 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.452 6.950 5.471 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.359 5.723 6.386 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.220 5.222 5.113 1.00 0.00 H new ATOM 84 N CYS A 6 43.146 7.036 6.869 1.00 0.00 N ATOM 85 CA CYS A 6 41.818 7.366 6.276 1.00 0.00 C ATOM 86 C CYS A 6 42.003 7.917 4.859 1.00 0.00 C ATOM 87 O CYS A 6 41.106 7.868 4.039 1.00 0.00 O ATOM 88 CB CYS A 6 41.224 8.433 7.198 1.00 0.00 C ATOM 89 SG CYS A 6 41.049 7.759 8.866 1.00 0.00 S ATOM 0 H CYS A 6 43.367 7.524 7.737 1.00 0.00 H new ATOM 0 HA CYS A 6 41.168 6.494 6.198 1.00 0.00 H new ATOM 0 HB2 CYS A 6 41.867 9.313 7.215 1.00 0.00 H new ATOM 0 HB3 CYS A 6 40.253 8.755 6.821 1.00 0.00 H new ATOM 94 N TYR A 7 43.162 8.442 4.567 1.00 0.00 N ATOM 95 CA TYR A 7 43.412 8.999 3.206 1.00 0.00 C ATOM 96 C TYR A 7 43.456 7.871 2.171 1.00 0.00 C ATOM 97 O TYR A 7 42.890 7.974 1.101 1.00 0.00 O ATOM 98 CB TYR A 7 44.773 9.688 3.310 1.00 0.00 C ATOM 99 CG TYR A 7 45.189 10.187 1.948 1.00 0.00 C ATOM 100 CD1 TYR A 7 44.542 11.292 1.384 1.00 0.00 C ATOM 101 CD2 TYR A 7 46.220 9.547 1.248 1.00 0.00 C ATOM 102 CE1 TYR A 7 44.925 11.759 0.122 1.00 0.00 C ATOM 103 CE2 TYR A 7 46.603 10.013 -0.014 1.00 0.00 C ATOM 104 CZ TYR A 7 45.955 11.119 -0.578 1.00 0.00 C ATOM 105 OH TYR A 7 46.333 11.580 -1.823 1.00 0.00 O ATOM 0 H TYR A 7 43.948 8.509 5.213 1.00 0.00 H new ATOM 0 HA TYR A 7 42.628 9.687 2.888 1.00 0.00 H new ATOM 0 HB2 TYR A 7 44.719 10.519 4.013 1.00 0.00 H new ATOM 0 HB3 TYR A 7 45.517 8.991 3.697 1.00 0.00 H new ATOM 0 HD1 TYR A 7 43.746 11.785 1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 7 46.719 8.694 1.683 1.00 0.00 H new ATOM 0 HE1 TYR A 7 44.426 12.613 -0.312 1.00 0.00 H new ATOM 0 HE2 TYR A 7 47.398 9.520 -0.553 1.00 0.00 H new ATOM 0 HH TYR A 7 47.062 11.025 -2.170 1.00 0.00 H new ATOM 115 N ARG A 8 44.127 6.794 2.481 1.00 0.00 N ATOM 116 CA ARG A 8 44.208 5.661 1.514 1.00 0.00 C ATOM 117 C ARG A 8 42.820 5.050 1.300 1.00 0.00 C ATOM 118 O ARG A 8 42.437 4.725 0.192 1.00 0.00 O ATOM 119 CB ARG A 8 45.150 4.651 2.170 1.00 0.00 C ATOM 120 CG ARG A 8 46.582 5.192 2.139 1.00 0.00 C ATOM 121 CD ARG A 8 47.546 4.114 2.639 1.00 0.00 C ATOM 122 NE ARG A 8 48.885 4.770 2.649 1.00 0.00 N ATOM 123 CZ ARG A 8 49.701 4.605 1.642 1.00 0.00 C ATOM 124 NH1 ARG A 8 49.708 5.465 0.660 1.00 0.00 N ATOM 125 NH2 ARG A 8 50.513 3.582 1.619 1.00 0.00 N ATOM 0 H ARG A 8 44.622 6.650 3.361 1.00 0.00 H new ATOM 0 HA ARG A 8 44.568 5.975 0.534 1.00 0.00 H new ATOM 0 HB2 ARG A 8 44.842 4.466 3.199 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.099 3.697 1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.848 5.490 1.125 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.659 6.082 2.763 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.269 3.767 3.634 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.538 3.243 1.984 1.00 0.00 H new ATOM 0 HE ARG A 8 49.164 5.348 3.442 1.00 0.00 H new ATOM 0 HH11 ARG A 8 49.076 6.266 0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 8 50.345 5.336 -0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 8 50.510 2.911 2.388 1.00 0.00 H new ATOM 0 HH22 ARG A 8 51.150 3.454 0.833 1.00 0.00 H new ATOM 139 N GLU A 9 42.061 4.891 2.351 1.00 0.00 N ATOM 140 CA GLU A 9 40.699 4.302 2.207 1.00 0.00 C ATOM 141 C GLU A 9 39.848 5.166 1.269 1.00 0.00 C ATOM 142 O GLU A 9 38.966 4.678 0.592 1.00 0.00 O ATOM 143 CB GLU A 9 40.112 4.305 3.620 1.00 0.00 C ATOM 144 CG GLU A 9 40.964 3.418 4.531 1.00 0.00 C ATOM 145 CD GLU A 9 41.079 2.019 3.921 1.00 0.00 C ATOM 146 OE1 GLU A 9 40.193 1.648 3.170 1.00 0.00 O ATOM 147 OE2 GLU A 9 42.052 1.344 4.215 1.00 0.00 O ATOM 0 H GLU A 9 42.326 5.144 3.303 1.00 0.00 H new ATOM 0 HA GLU A 9 40.725 3.299 1.781 1.00 0.00 H new ATOM 0 HB2 GLU A 9 40.082 5.322 4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 9 39.085 3.942 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 9 41.955 3.854 4.657 1.00 0.00 H new ATOM 0 HG3 GLU A 9 40.514 3.358 5.522 1.00 0.00 H new ATOM 154 N GLY A 10 40.110 6.444 1.224 1.00 0.00 N ATOM 155 CA GLY A 10 39.320 7.336 0.329 1.00 0.00 C ATOM 156 C GLY A 10 38.127 7.913 1.096 1.00 0.00 C ATOM 157 O GLY A 10 37.306 8.617 0.544 1.00 0.00 O ATOM 0 H GLY A 10 40.837 6.909 1.768 1.00 0.00 H new ATOM 0 HA2 GLY A 10 39.950 8.144 -0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.970 6.778 -0.540 1.00 0.00 H new ATOM 161 N GLY A 11 38.025 7.622 2.364 1.00 0.00 N ATOM 162 CA GLY A 11 36.885 8.157 3.162 1.00 0.00 C ATOM 163 C GLY A 11 37.110 9.645 3.440 1.00 0.00 C ATOM 164 O GLY A 11 37.997 10.265 2.885 1.00 0.00 O ATOM 0 H GLY A 11 38.681 7.037 2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 11 35.950 8.015 2.620 1.00 0.00 H new ATOM 0 HA3 GLY A 11 36.796 7.610 4.101 1.00 0.00 H new ATOM 168 N GLU A 12 36.316 10.220 4.300 1.00 0.00 N ATOM 169 CA GLU A 12 36.482 11.667 4.622 1.00 0.00 C ATOM 170 C GLU A 12 36.443 11.868 6.138 1.00 0.00 C ATOM 171 O GLU A 12 35.785 11.137 6.852 1.00 0.00 O ATOM 172 CB GLU A 12 35.293 12.363 3.959 1.00 0.00 C ATOM 173 CG GLU A 12 35.410 12.234 2.440 1.00 0.00 C ATOM 174 CD GLU A 12 34.202 12.897 1.777 1.00 0.00 C ATOM 175 OE1 GLU A 12 33.139 12.879 2.375 1.00 0.00 O ATOM 176 OE2 GLU A 12 34.361 13.414 0.684 1.00 0.00 O ATOM 0 H GLU A 12 35.558 9.750 4.795 1.00 0.00 H new ATOM 0 HA GLU A 12 37.432 12.066 4.267 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.359 11.917 4.302 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.268 13.415 4.245 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.331 12.703 2.094 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.462 11.183 2.157 1.00 0.00 H new ATOM 183 N CYS A 13 37.141 12.848 6.640 1.00 0.00 N ATOM 184 CA CYS A 13 37.133 13.078 8.111 1.00 0.00 C ATOM 185 C CYS A 13 36.373 14.363 8.447 1.00 0.00 C ATOM 186 O CYS A 13 36.610 15.408 7.873 1.00 0.00 O ATOM 187 CB CYS A 13 38.607 13.193 8.502 1.00 0.00 C ATOM 188 SG CYS A 13 39.449 11.636 8.118 1.00 0.00 S ATOM 0 H CYS A 13 37.713 13.496 6.099 1.00 0.00 H new ATOM 0 HA CYS A 13 36.634 12.275 8.653 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.075 14.016 7.962 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.697 13.416 9.565 1.00 0.00 H new ATOM 193 N LEU A 14 35.454 14.289 9.372 1.00 0.00 N ATOM 194 CA LEU A 14 34.667 15.499 9.748 1.00 0.00 C ATOM 195 C LEU A 14 34.892 15.838 11.223 1.00 0.00 C ATOM 196 O LEU A 14 35.042 14.964 12.053 1.00 0.00 O ATOM 197 CB LEU A 14 33.204 15.110 9.524 1.00 0.00 C ATOM 198 CG LEU A 14 32.943 14.878 8.035 1.00 0.00 C ATOM 199 CD1 LEU A 14 33.499 16.053 7.229 1.00 0.00 C ATOM 200 CD2 LEU A 14 33.624 13.583 7.588 1.00 0.00 C ATOM 0 H LEU A 14 35.214 13.441 9.885 1.00 0.00 H new ATOM 0 HA LEU A 14 34.958 16.372 9.163 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.970 14.207 10.087 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.549 15.897 9.897 1.00 0.00 H new ATOM 0 HG LEU A 14 31.869 14.797 7.866 1.00 0.00 H new ATOM 0 HD11 LEU A 14 33.313 15.887 6.168 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.009 16.974 7.544 1.00 0.00 H new ATOM 0 HD13 LEU A 14 34.572 16.136 7.400 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.436 13.421 6.527 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.698 13.659 7.759 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.224 12.746 8.160 1.00 0.00 H new ATOM 212 N GLN A 15 34.898 17.097 11.563 1.00 0.00 N ATOM 213 CA GLN A 15 35.092 17.472 12.992 1.00 0.00 C ATOM 214 C GLN A 15 33.926 16.922 13.816 1.00 0.00 C ATOM 215 O GLN A 15 34.064 16.611 14.983 1.00 0.00 O ATOM 216 CB GLN A 15 35.093 19.001 13.008 1.00 0.00 C ATOM 217 CG GLN A 15 35.281 19.496 14.444 1.00 0.00 C ATOM 218 CD GLN A 15 35.120 21.017 14.485 1.00 0.00 C ATOM 219 OE1 GLN A 15 35.308 21.686 13.489 1.00 0.00 O ATOM 220 NE2 GLN A 15 34.778 21.596 15.605 1.00 0.00 N ATOM 0 H GLN A 15 34.778 17.878 10.918 1.00 0.00 H new ATOM 0 HA GLN A 15 36.013 17.071 13.415 1.00 0.00 H new ATOM 0 HB2 GLN A 15 35.893 19.381 12.373 1.00 0.00 H new ATOM 0 HB3 GLN A 15 34.156 19.380 12.601 1.00 0.00 H new ATOM 0 HG2 GLN A 15 34.550 19.025 15.101 1.00 0.00 H new ATOM 0 HG3 GLN A 15 36.268 19.214 14.811 1.00 0.00 H new ATOM 0 HE21 GLN A 15 34.620 21.035 16.442 1.00 0.00 H new ATOM 0 HE22 GLN A 15 34.669 22.609 15.643 1.00 0.00 H new ATOM 229 N ARG A 16 32.780 16.793 13.205 1.00 0.00 N ATOM 230 CA ARG A 16 31.595 16.255 13.930 1.00 0.00 C ATOM 231 C ARG A 16 30.825 15.292 13.018 1.00 0.00 C ATOM 232 O ARG A 16 29.668 15.504 12.718 1.00 0.00 O ATOM 233 CB ARG A 16 30.741 17.479 14.266 1.00 0.00 C ATOM 234 CG ARG A 16 31.478 18.358 15.279 1.00 0.00 C ATOM 235 CD ARG A 16 30.584 19.533 15.685 1.00 0.00 C ATOM 236 NE ARG A 16 30.551 20.423 14.491 1.00 0.00 N ATOM 237 CZ ARG A 16 29.808 21.496 14.499 1.00 0.00 C ATOM 238 NH1 ARG A 16 28.720 21.545 13.779 1.00 0.00 N ATOM 239 NH2 ARG A 16 30.155 22.522 15.226 1.00 0.00 N ATOM 0 H ARG A 16 32.613 17.039 12.229 1.00 0.00 H new ATOM 0 HA ARG A 16 31.871 15.700 14.827 1.00 0.00 H new ATOM 0 HB2 ARG A 16 30.531 18.048 13.360 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.781 17.164 14.674 1.00 0.00 H new ATOM 0 HG2 ARG A 16 31.746 17.771 16.158 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.408 18.728 14.847 1.00 0.00 H new ATOM 0 HD2 ARG A 16 29.583 19.194 15.952 1.00 0.00 H new ATOM 0 HD3 ARG A 16 30.987 20.053 16.554 1.00 0.00 H new ATOM 0 HE ARG A 16 31.108 20.194 13.668 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.449 20.744 13.209 1.00 0.00 H new ATOM 0 HH12 ARG A 16 28.141 22.385 13.787 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.006 22.485 15.787 1.00 0.00 H new ATOM 0 HH22 ARG A 16 29.575 23.361 15.233 1.00 0.00 H new ATOM 253 N CYS A 17 31.473 14.244 12.569 1.00 0.00 N ATOM 254 CA CYS A 17 30.806 13.255 11.663 1.00 0.00 C ATOM 255 C CYS A 17 29.320 13.108 12.007 1.00 0.00 C ATOM 256 O CYS A 17 28.946 12.954 13.152 1.00 0.00 O ATOM 257 CB CYS A 17 31.543 11.937 11.908 1.00 0.00 C ATOM 258 SG CYS A 17 31.423 10.896 10.432 1.00 0.00 S ATOM 0 H CYS A 17 32.445 14.029 12.793 1.00 0.00 H new ATOM 0 HA CYS A 17 30.851 13.568 10.620 1.00 0.00 H new ATOM 0 HB2 CYS A 17 32.589 12.131 12.145 1.00 0.00 H new ATOM 0 HB3 CYS A 17 31.112 11.421 12.766 1.00 0.00 H new ATOM 263 N ILE A 18 28.473 13.158 11.015 1.00 0.00 N ATOM 264 CA ILE A 18 27.008 13.028 11.268 1.00 0.00 C ATOM 265 C ILE A 18 26.580 11.561 11.171 1.00 0.00 C ATOM 266 O ILE A 18 27.356 10.700 10.806 1.00 0.00 O ATOM 267 CB ILE A 18 26.345 13.853 10.162 1.00 0.00 C ATOM 268 CG1 ILE A 18 26.861 15.292 10.222 1.00 0.00 C ATOM 269 CG2 ILE A 18 24.828 13.849 10.357 1.00 0.00 C ATOM 270 CD1 ILE A 18 26.368 16.062 8.995 1.00 0.00 C ATOM 0 H ILE A 18 28.733 13.284 10.037 1.00 0.00 H new ATOM 0 HA ILE A 18 26.728 13.374 12.263 1.00 0.00 H new ATOM 0 HB ILE A 18 26.587 13.418 9.192 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.512 15.777 11.134 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.950 15.298 10.255 1.00 0.00 H new ATOM 0 HG21 ILE A 18 24.358 14.437 9.568 1.00 0.00 H new ATOM 0 HG22 ILE A 18 24.458 12.824 10.315 1.00 0.00 H new ATOM 0 HG23 ILE A 18 24.585 14.283 11.327 1.00 0.00 H new ATOM 0 HD11 ILE A 18 26.735 17.087 9.037 1.00 0.00 H new ATOM 0 HD12 ILE A 18 26.739 15.581 8.090 1.00 0.00 H new ATOM 0 HD13 ILE A 18 25.278 16.067 8.982 1.00 0.00 H new ATOM 282 N GLY A 19 25.349 11.271 11.493 1.00 0.00 N ATOM 283 CA GLY A 19 24.870 9.863 11.419 1.00 0.00 C ATOM 284 C GLY A 19 25.014 9.351 9.985 1.00 0.00 C ATOM 285 O GLY A 19 25.572 8.299 9.742 1.00 0.00 O ATOM 0 H GLY A 19 24.654 11.950 11.804 1.00 0.00 H new ATOM 0 HA2 GLY A 19 25.445 9.236 12.100 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.828 9.805 11.735 1.00 0.00 H new ATOM 289 N LEU A 20 24.515 10.089 9.036 1.00 0.00 N ATOM 290 CA LEU A 20 24.621 9.650 7.614 1.00 0.00 C ATOM 291 C LEU A 20 26.028 9.127 7.331 1.00 0.00 C ATOM 292 O LEU A 20 26.208 8.089 6.723 1.00 0.00 O ATOM 293 CB LEU A 20 24.338 10.908 6.788 1.00 0.00 C ATOM 294 CG LEU A 20 24.177 10.529 5.313 1.00 0.00 C ATOM 295 CD1 LEU A 20 25.545 10.180 4.724 1.00 0.00 C ATOM 296 CD2 LEU A 20 23.243 9.322 5.193 1.00 0.00 C ATOM 0 H LEU A 20 24.037 10.979 9.181 1.00 0.00 H new ATOM 0 HA LEU A 20 23.927 8.844 7.376 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.433 11.396 7.149 1.00 0.00 H new ATOM 0 HB3 LEU A 20 25.153 11.622 6.903 1.00 0.00 H new ATOM 0 HG LEU A 20 23.751 11.370 4.766 1.00 0.00 H new ATOM 0 HD11 LEU A 20 25.431 9.910 3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 20 26.208 11.042 4.807 1.00 0.00 H new ATOM 0 HD13 LEU A 20 25.973 9.339 5.270 1.00 0.00 H new ATOM 0 HD21 LEU A 20 23.129 9.053 4.143 1.00 0.00 H new ATOM 0 HD22 LEU A 20 23.666 8.479 5.740 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.268 9.573 5.611 1.00 0.00 H new ATOM 308 N PHE A 21 27.026 9.837 7.772 1.00 0.00 N ATOM 309 CA PHE A 21 28.429 9.389 7.538 1.00 0.00 C ATOM 310 C PHE A 21 28.811 8.310 8.556 1.00 0.00 C ATOM 311 O PHE A 21 28.532 8.426 9.732 1.00 0.00 O ATOM 312 CB PHE A 21 29.283 10.642 7.737 1.00 0.00 C ATOM 313 CG PHE A 21 29.030 11.606 6.603 1.00 0.00 C ATOM 314 CD1 PHE A 21 29.758 11.492 5.412 1.00 0.00 C ATOM 315 CD2 PHE A 21 28.065 12.612 6.739 1.00 0.00 C ATOM 316 CE1 PHE A 21 29.521 12.383 4.358 1.00 0.00 C ATOM 317 CE2 PHE A 21 27.829 13.503 5.684 1.00 0.00 C ATOM 318 CZ PHE A 21 28.557 13.389 4.495 1.00 0.00 C ATOM 0 H PHE A 21 26.932 10.712 8.287 1.00 0.00 H new ATOM 0 HA PHE A 21 28.568 8.957 6.547 1.00 0.00 H new ATOM 0 HB2 PHE A 21 29.041 11.113 8.690 1.00 0.00 H new ATOM 0 HB3 PHE A 21 30.339 10.374 7.773 1.00 0.00 H new ATOM 0 HD1 PHE A 21 30.502 10.717 5.306 1.00 0.00 H new ATOM 0 HD2 PHE A 21 27.503 12.701 7.657 1.00 0.00 H new ATOM 0 HE1 PHE A 21 30.082 12.294 3.439 1.00 0.00 H new ATOM 0 HE2 PHE A 21 27.085 14.278 5.789 1.00 0.00 H new ATOM 0 HZ PHE A 21 28.375 14.077 3.683 1.00 0.00 H new ATOM 328 N HIS A 22 29.449 7.261 8.112 1.00 0.00 N ATOM 329 CA HIS A 22 29.848 6.179 9.056 1.00 0.00 C ATOM 330 C HIS A 22 31.322 6.332 9.440 1.00 0.00 C ATOM 331 O HIS A 22 32.164 6.610 8.608 1.00 0.00 O ATOM 332 CB HIS A 22 29.622 4.879 8.285 1.00 0.00 C ATOM 333 CG HIS A 22 28.178 4.785 7.871 1.00 0.00 C ATOM 334 ND1 HIS A 22 27.151 4.656 8.794 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.572 4.801 6.638 1.00 0.00 C ATOM 336 CE1 HIS A 22 25.994 4.601 8.109 1.00 0.00 C ATOM 337 NE2 HIS A 22 26.195 4.684 6.791 1.00 0.00 N ATOM 0 H HIS A 22 29.711 7.107 7.138 1.00 0.00 H new ATOM 0 HA HIS A 22 29.276 6.205 9.983 1.00 0.00 H new ATOM 0 HB2 HIS A 22 30.266 4.848 7.406 1.00 0.00 H new ATOM 0 HB3 HIS A 22 29.890 4.024 8.906 1.00 0.00 H new ATOM 0 HD2 HIS A 22 28.087 4.891 5.693 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.022 4.502 8.569 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.489 4.666 6.055 1.00 0.00 H new ATOM 345 N LYS A 23 31.642 6.155 10.693 1.00 0.00 N ATOM 346 CA LYS A 23 33.063 6.295 11.127 1.00 0.00 C ATOM 347 C LYS A 23 33.792 4.955 11.000 1.00 0.00 C ATOM 348 O LYS A 23 33.431 3.979 11.627 1.00 0.00 O ATOM 349 CB LYS A 23 32.990 6.727 12.591 1.00 0.00 C ATOM 350 CG LYS A 23 34.406 6.905 13.144 1.00 0.00 C ATOM 351 CD LYS A 23 34.332 7.271 14.628 1.00 0.00 C ATOM 352 CE LYS A 23 35.741 7.258 15.226 1.00 0.00 C ATOM 353 NZ LYS A 23 35.562 7.688 16.641 1.00 0.00 N ATOM 0 H LYS A 23 30.982 5.920 11.435 1.00 0.00 H new ATOM 0 HA LYS A 23 33.611 7.013 10.516 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.435 7.661 12.678 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.452 5.980 13.175 1.00 0.00 H new ATOM 0 HG2 LYS A 23 34.977 5.986 13.013 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.928 7.686 12.591 1.00 0.00 H new ATOM 0 HD2 LYS A 23 33.883 8.257 14.749 1.00 0.00 H new ATOM 0 HD3 LYS A 23 33.694 6.563 15.157 1.00 0.00 H new ATOM 0 HE2 LYS A 23 36.185 6.264 15.168 1.00 0.00 H new ATOM 0 HE3 LYS A 23 36.404 7.935 14.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 36.486 7.704 17.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 35.144 8.640 16.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 34.931 7.021 17.129 1.00 0.00 H new ATOM 367 N ILE A 24 34.819 4.902 10.197 1.00 0.00 N ATOM 368 CA ILE A 24 35.569 3.624 10.037 1.00 0.00 C ATOM 369 C ILE A 24 36.638 3.502 11.123 1.00 0.00 C ATOM 370 O ILE A 24 36.984 2.419 11.549 1.00 0.00 O ATOM 371 CB ILE A 24 36.212 3.708 8.653 1.00 0.00 C ATOM 372 CG1 ILE A 24 37.173 4.897 8.603 1.00 0.00 C ATOM 373 CG2 ILE A 24 35.121 3.889 7.597 1.00 0.00 C ATOM 374 CD1 ILE A 24 38.072 4.773 7.371 1.00 0.00 C ATOM 0 H ILE A 24 35.170 5.685 9.646 1.00 0.00 H new ATOM 0 HA ILE A 24 34.923 2.751 10.129 1.00 0.00 H new ATOM 0 HB ILE A 24 36.765 2.790 8.454 1.00 0.00 H new ATOM 0 HG12 ILE A 24 36.612 5.831 8.565 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.780 4.927 9.508 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.577 3.949 6.609 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.438 3.040 7.630 1.00 0.00 H new ATOM 0 HG23 ILE A 24 34.569 4.807 7.798 1.00 0.00 H new ATOM 0 HD11 ILE A 24 38.757 5.620 7.334 1.00 0.00 H new ATOM 0 HD12 ILE A 24 38.643 3.846 7.429 1.00 0.00 H new ATOM 0 HD13 ILE A 24 37.457 4.765 6.471 1.00 0.00 H new ATOM 386 N GLY A 25 37.164 4.607 11.576 1.00 0.00 N ATOM 387 CA GLY A 25 38.206 4.552 12.634 1.00 0.00 C ATOM 388 C GLY A 25 38.441 5.956 13.190 1.00 0.00 C ATOM 389 O GLY A 25 37.512 6.690 13.459 1.00 0.00 O ATOM 0 H GLY A 25 36.916 5.544 11.258 1.00 0.00 H new ATOM 0 HA2 GLY A 25 37.893 3.880 13.433 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.134 4.151 12.226 1.00 0.00 H new ATOM 393 N THR A 26 39.675 6.334 13.370 1.00 0.00 N ATOM 394 CA THR A 26 39.967 7.688 13.915 1.00 0.00 C ATOM 395 C THR A 26 40.828 8.487 12.934 1.00 0.00 C ATOM 396 O THR A 26 41.736 7.962 12.321 1.00 0.00 O ATOM 397 CB THR A 26 40.734 7.425 15.211 1.00 0.00 C ATOM 398 OG1 THR A 26 41.952 6.758 14.909 1.00 0.00 O ATOM 399 CG2 THR A 26 39.887 6.548 16.133 1.00 0.00 C ATOM 0 H THR A 26 40.495 5.763 13.163 1.00 0.00 H new ATOM 0 HA THR A 26 39.062 8.272 14.081 1.00 0.00 H new ATOM 0 HB THR A 26 40.950 8.371 15.707 1.00 0.00 H new ATOM 0 HG1 THR A 26 42.447 6.589 15.738 1.00 0.00 H new ATOM 0 HG21 THR A 26 40.432 6.359 17.058 1.00 0.00 H new ATOM 0 HG22 THR A 26 38.951 7.058 16.361 1.00 0.00 H new ATOM 0 HG23 THR A 26 39.673 5.601 15.638 1.00 0.00 H new ATOM 407 N CYS A 27 40.557 9.755 12.788 1.00 0.00 N ATOM 408 CA CYS A 27 41.368 10.587 11.858 1.00 0.00 C ATOM 409 C CYS A 27 42.205 11.572 12.657 1.00 0.00 C ATOM 410 O CYS A 27 42.415 11.413 13.843 1.00 0.00 O ATOM 411 CB CYS A 27 40.355 11.335 10.990 1.00 0.00 C ATOM 412 SG CYS A 27 41.053 11.615 9.343 1.00 0.00 S ATOM 0 H CYS A 27 39.809 10.250 13.273 1.00 0.00 H new ATOM 0 HA CYS A 27 42.049 9.988 11.253 1.00 0.00 H new ATOM 0 HB2 CYS A 27 39.433 10.759 10.912 1.00 0.00 H new ATOM 0 HB3 CYS A 27 40.098 12.287 11.453 1.00 0.00 H new ATOM 417 N ASN A 28 42.678 12.595 12.018 1.00 0.00 N ATOM 418 CA ASN A 28 43.496 13.602 12.743 1.00 0.00 C ATOM 419 C ASN A 28 42.807 13.965 14.061 1.00 0.00 C ATOM 420 O ASN A 28 41.597 14.054 14.134 1.00 0.00 O ATOM 421 CB ASN A 28 43.551 14.807 11.805 1.00 0.00 C ATOM 422 CG ASN A 28 44.545 14.527 10.678 1.00 0.00 C ATOM 423 OD1 ASN A 28 45.497 13.794 10.859 1.00 0.00 O ATOM 424 ND2 ASN A 28 44.360 15.079 9.511 1.00 0.00 N ATOM 0 H ASN A 28 42.536 12.781 11.025 1.00 0.00 H new ATOM 0 HA ASN A 28 44.494 13.242 12.992 1.00 0.00 H new ATOM 0 HB2 ASN A 28 42.562 15.006 11.392 1.00 0.00 H new ATOM 0 HB3 ASN A 28 43.851 15.698 12.357 1.00 0.00 H new ATOM 0 HD21 ASN A 28 45.014 14.895 8.750 1.00 0.00 H new ATOM 0 HD22 ASN A 28 43.561 15.694 9.359 1.00 0.00 H new ATOM 431 N PHE A 29 43.562 14.164 15.108 1.00 0.00 N ATOM 432 CA PHE A 29 42.942 14.510 16.423 1.00 0.00 C ATOM 433 C PHE A 29 41.873 15.596 16.252 1.00 0.00 C ATOM 434 O PHE A 29 41.003 15.752 17.085 1.00 0.00 O ATOM 435 CB PHE A 29 44.098 15.019 17.288 1.00 0.00 C ATOM 436 CG PHE A 29 43.602 15.262 18.696 1.00 0.00 C ATOM 437 CD1 PHE A 29 43.585 14.212 19.623 1.00 0.00 C ATOM 438 CD2 PHE A 29 43.159 16.535 19.071 1.00 0.00 C ATOM 439 CE1 PHE A 29 43.125 14.438 20.926 1.00 0.00 C ATOM 440 CE2 PHE A 29 42.699 16.761 20.374 1.00 0.00 C ATOM 441 CZ PHE A 29 42.682 15.712 21.301 1.00 0.00 C ATOM 0 H PHE A 29 44.580 14.102 15.111 1.00 0.00 H new ATOM 0 HA PHE A 29 42.441 13.653 16.874 1.00 0.00 H new ATOM 0 HB2 PHE A 29 44.909 14.290 17.297 1.00 0.00 H new ATOM 0 HB3 PHE A 29 44.502 15.940 16.869 1.00 0.00 H new ATOM 0 HD1 PHE A 29 43.926 13.229 19.333 1.00 0.00 H new ATOM 0 HD2 PHE A 29 43.172 17.344 18.355 1.00 0.00 H new ATOM 0 HE1 PHE A 29 43.112 13.629 21.642 1.00 0.00 H new ATOM 0 HE2 PHE A 29 42.358 17.744 20.664 1.00 0.00 H new ATOM 0 HZ PHE A 29 42.327 15.886 22.306 1.00 0.00 H new ATOM 451 N ARG A 30 41.928 16.350 15.188 1.00 0.00 N ATOM 452 CA ARG A 30 40.909 17.420 14.980 1.00 0.00 C ATOM 453 C ARG A 30 39.743 16.892 14.131 1.00 0.00 C ATOM 454 O ARG A 30 38.773 17.586 13.897 1.00 0.00 O ATOM 455 CB ARG A 30 41.660 18.531 14.241 1.00 0.00 C ATOM 456 CG ARG A 30 40.731 19.726 14.004 1.00 0.00 C ATOM 457 CD ARG A 30 40.548 20.500 15.310 1.00 0.00 C ATOM 458 NE ARG A 30 39.540 21.549 14.991 1.00 0.00 N ATOM 459 CZ ARG A 30 39.930 22.725 14.586 1.00 0.00 C ATOM 460 NH1 ARG A 30 40.723 23.442 15.334 1.00 0.00 N ATOM 461 NH2 ARG A 30 39.531 23.185 13.430 1.00 0.00 N ATOM 0 H ARG A 30 42.633 16.272 14.455 1.00 0.00 H new ATOM 0 HA ARG A 30 40.476 17.771 15.917 1.00 0.00 H new ATOM 0 HB2 ARG A 30 42.527 18.844 14.823 1.00 0.00 H new ATOM 0 HB3 ARG A 30 42.034 18.156 13.288 1.00 0.00 H new ATOM 0 HG2 ARG A 30 41.150 20.379 13.238 1.00 0.00 H new ATOM 0 HG3 ARG A 30 39.765 19.381 13.635 1.00 0.00 H new ATOM 0 HD2 ARG A 30 40.201 19.848 16.111 1.00 0.00 H new ATOM 0 HD3 ARG A 30 41.487 20.942 15.643 1.00 0.00 H new ATOM 0 HE ARG A 30 38.545 21.347 15.089 1.00 0.00 H new ATOM 0 HH11 ARG A 30 41.037 23.082 16.235 1.00 0.00 H new ATOM 0 HH12 ARG A 30 41.029 24.362 15.018 1.00 0.00 H new ATOM 0 HH21 ARG A 30 38.914 22.624 12.843 1.00 0.00 H new ATOM 0 HH22 ARG A 30 39.837 24.105 13.114 1.00 0.00 H new ATOM 475 N PHE A 31 39.824 15.673 13.664 1.00 0.00 N ATOM 476 CA PHE A 31 38.712 15.130 12.830 1.00 0.00 C ATOM 477 C PHE A 31 38.565 13.619 13.034 1.00 0.00 C ATOM 478 O PHE A 31 39.493 12.941 13.428 1.00 0.00 O ATOM 479 CB PHE A 31 39.125 15.434 11.389 1.00 0.00 C ATOM 480 CG PHE A 31 39.208 16.930 11.193 1.00 0.00 C ATOM 481 CD1 PHE A 31 38.039 17.697 11.172 1.00 0.00 C ATOM 482 CD2 PHE A 31 40.454 17.549 11.033 1.00 0.00 C ATOM 483 CE1 PHE A 31 38.113 19.083 10.990 1.00 0.00 C ATOM 484 CE2 PHE A 31 40.529 18.936 10.852 1.00 0.00 C ATOM 485 CZ PHE A 31 39.358 19.702 10.829 1.00 0.00 C ATOM 0 H PHE A 31 40.604 15.036 13.822 1.00 0.00 H new ATOM 0 HA PHE A 31 37.751 15.573 13.091 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.089 14.974 11.171 1.00 0.00 H new ATOM 0 HB3 PHE A 31 38.403 15.005 10.694 1.00 0.00 H new ATOM 0 HD1 PHE A 31 37.078 17.220 11.296 1.00 0.00 H new ATOM 0 HD2 PHE A 31 41.357 16.957 11.049 1.00 0.00 H new ATOM 0 HE1 PHE A 31 37.210 19.675 10.974 1.00 0.00 H new ATOM 0 HE2 PHE A 31 41.490 19.414 10.730 1.00 0.00 H new ATOM 0 HZ PHE A 31 39.415 20.771 10.687 1.00 0.00 H new ATOM 495 N LYS A 32 37.403 13.088 12.760 1.00 0.00 N ATOM 496 CA LYS A 32 37.190 11.622 12.926 1.00 0.00 C ATOM 497 C LYS A 32 37.246 10.935 11.560 1.00 0.00 C ATOM 498 O LYS A 32 37.056 11.559 10.537 1.00 0.00 O ATOM 499 CB LYS A 32 35.796 11.485 13.537 1.00 0.00 C ATOM 500 CG LYS A 32 35.789 12.109 14.934 1.00 0.00 C ATOM 501 CD LYS A 32 36.737 11.328 15.848 1.00 0.00 C ATOM 502 CE LYS A 32 36.617 11.859 17.278 1.00 0.00 C ATOM 503 NZ LYS A 32 37.384 10.890 18.111 1.00 0.00 N ATOM 0 H LYS A 32 36.591 13.608 12.428 1.00 0.00 H new ATOM 0 HA LYS A 32 37.952 11.160 13.554 1.00 0.00 H new ATOM 0 HB2 LYS A 32 35.059 11.978 12.903 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.514 10.434 13.595 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.098 13.153 14.879 1.00 0.00 H new ATOM 0 HG3 LYS A 32 34.779 12.097 15.344 1.00 0.00 H new ATOM 0 HD2 LYS A 32 36.493 10.266 15.821 1.00 0.00 H new ATOM 0 HD3 LYS A 32 37.764 11.428 15.496 1.00 0.00 H new ATOM 0 HE2 LYS A 32 37.028 12.865 17.362 1.00 0.00 H new ATOM 0 HE3 LYS A 32 35.575 11.913 17.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 37.349 11.185 19.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 36.965 9.943 18.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 38.373 10.865 17.792 1.00 0.00 H new ATOM 517 N CYS A 33 37.511 9.659 11.532 1.00 0.00 N ATOM 518 CA CYS A 33 37.588 8.942 10.226 1.00 0.00 C ATOM 519 C CYS A 33 36.194 8.481 9.786 1.00 0.00 C ATOM 520 O CYS A 33 35.575 7.651 10.420 1.00 0.00 O ATOM 521 CB CYS A 33 38.498 7.742 10.487 1.00 0.00 C ATOM 522 SG CYS A 33 39.140 7.110 8.919 1.00 0.00 S ATOM 0 H CYS A 33 37.678 9.081 12.356 1.00 0.00 H new ATOM 0 HA CYS A 33 37.972 9.578 9.428 1.00 0.00 H new ATOM 0 HB2 CYS A 33 39.323 8.034 11.137 1.00 0.00 H new ATOM 0 HB3 CYS A 33 37.944 6.960 11.006 1.00 0.00 H new ATOM 527 N CYS A 34 35.701 9.013 8.699 1.00 0.00 N ATOM 528 CA CYS A 34 34.352 8.607 8.211 1.00 0.00 C ATOM 529 C CYS A 34 34.408 8.291 6.715 1.00 0.00 C ATOM 530 O CYS A 34 35.105 8.940 5.961 1.00 0.00 O ATOM 531 CB CYS A 34 33.454 9.819 8.466 1.00 0.00 C ATOM 532 SG CYS A 34 33.258 10.069 10.249 1.00 0.00 S ATOM 0 H CYS A 34 36.176 9.712 8.128 1.00 0.00 H new ATOM 0 HA CYS A 34 33.983 7.714 8.715 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.889 10.708 8.010 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.480 9.666 8.001 1.00 0.00 H new ATOM 537 N LYS A 35 33.683 7.299 6.277 1.00 0.00 N ATOM 538 CA LYS A 35 33.701 6.948 4.827 1.00 0.00 C ATOM 539 C LYS A 35 32.282 6.981 4.253 1.00 0.00 C ATOM 540 O LYS A 35 31.371 6.383 4.790 1.00 0.00 O ATOM 541 CB LYS A 35 34.271 5.532 4.772 1.00 0.00 C ATOM 542 CG LYS A 35 34.392 5.088 3.313 1.00 0.00 C ATOM 543 CD LYS A 35 34.847 3.628 3.261 1.00 0.00 C ATOM 544 CE LYS A 35 35.179 3.250 1.815 1.00 0.00 C ATOM 545 NZ LYS A 35 35.847 1.920 1.907 1.00 0.00 N ATOM 0 H LYS A 35 33.080 6.717 6.858 1.00 0.00 H new ATOM 0 HA LYS A 35 34.293 7.650 4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 35 35.248 5.503 5.255 1.00 0.00 H new ATOM 0 HB3 LYS A 35 33.624 4.846 5.320 1.00 0.00 H new ATOM 0 HG2 LYS A 35 33.433 5.200 2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 35 35.106 5.722 2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 35 35.722 3.485 3.896 1.00 0.00 H new ATOM 0 HD3 LYS A 35 34.063 2.977 3.648 1.00 0.00 H new ATOM 0 HE2 LYS A 35 34.278 3.198 1.204 1.00 0.00 H new ATOM 0 HE3 LYS A 35 35.834 3.990 1.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 36.105 1.594 0.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 36.705 2.002 2.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 35.197 1.235 2.343 1.00 0.00 H new ATOM 559 N PHE A 36 32.088 7.673 3.162 1.00 0.00 N ATOM 560 CA PHE A 36 30.728 7.744 2.551 1.00 0.00 C ATOM 561 C PHE A 36 30.454 6.486 1.724 1.00 0.00 C ATOM 562 O PHE A 36 31.317 5.989 1.028 1.00 0.00 O ATOM 563 CB PHE A 36 30.760 8.979 1.652 1.00 0.00 C ATOM 564 CG PHE A 36 29.389 9.208 1.060 1.00 0.00 C ATOM 565 CD1 PHE A 36 28.382 9.798 1.835 1.00 0.00 C ATOM 566 CD2 PHE A 36 29.124 8.832 -0.261 1.00 0.00 C ATOM 567 CE1 PHE A 36 27.111 10.011 1.286 1.00 0.00 C ATOM 568 CE2 PHE A 36 27.854 9.045 -0.810 1.00 0.00 C ATOM 569 CZ PHE A 36 26.848 9.634 -0.037 1.00 0.00 C ATOM 0 H PHE A 36 32.813 8.193 2.667 1.00 0.00 H new ATOM 0 HA PHE A 36 29.941 7.808 3.303 1.00 0.00 H new ATOM 0 HB2 PHE A 36 31.070 9.852 2.226 1.00 0.00 H new ATOM 0 HB3 PHE A 36 31.493 8.844 0.857 1.00 0.00 H new ATOM 0 HD1 PHE A 36 28.586 10.088 2.855 1.00 0.00 H new ATOM 0 HD2 PHE A 36 29.900 8.377 -0.858 1.00 0.00 H new ATOM 0 HE1 PHE A 36 26.334 10.466 1.883 1.00 0.00 H new ATOM 0 HE2 PHE A 36 27.651 8.755 -1.830 1.00 0.00 H new ATOM 0 HZ PHE A 36 25.868 9.798 -0.460 1.00 0.00 H new ATOM 579 N GLN A 37 29.257 5.970 1.789 1.00 0.00 N ATOM 580 CA GLN A 37 28.931 4.745 1.003 1.00 0.00 C ATOM 581 C GLN A 37 28.475 5.130 -0.407 1.00 0.00 C ATOM 582 O GLN A 37 27.395 5.684 -0.529 1.00 0.00 O ATOM 583 CB GLN A 37 27.791 4.074 1.771 1.00 0.00 C ATOM 584 CG GLN A 37 28.301 3.620 3.140 1.00 0.00 C ATOM 585 CD GLN A 37 29.368 2.542 2.954 1.00 0.00 C ATOM 586 OE1 GLN A 37 29.251 1.698 2.088 1.00 0.00 O ATOM 587 NE2 GLN A 37 30.413 2.534 3.735 1.00 0.00 N ATOM 588 OXT GLN A 37 29.215 4.863 -1.340 1.00 0.00 O ATOM 0 H GLN A 37 28.492 6.342 2.351 1.00 0.00 H new ATOM 0 HA GLN A 37 29.790 4.084 0.890 1.00 0.00 H new ATOM 0 HB2 GLN A 37 26.960 4.769 1.892 1.00 0.00 H new ATOM 0 HB3 GLN A 37 27.413 3.220 1.210 1.00 0.00 H new ATOM 0 HG2 GLN A 37 28.716 4.468 3.685 1.00 0.00 H new ATOM 0 HG3 GLN A 37 27.476 3.231 3.737 1.00 0.00 H new ATOM 0 HE21 GLN A 37 30.512 3.242 4.462 1.00 0.00 H new ATOM 0 HE22 GLN A 37 31.131 1.819 3.618 1.00 0.00 H new