USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 23 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0221) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.17! C(o=-2.2!,f=-11!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -137:sc= -1.89 (180deg=-3.12) USER MOD Single : A 37 GLN :FLIP amide:sc= -2.79 F(o=-4.9!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 46.356 3.540 7.765 1.00 0.00 N ATOM 75 CA ALA A 5 46.360 4.957 7.297 1.00 0.00 C ATOM 76 C ALA A 5 44.991 5.338 6.723 1.00 0.00 C ATOM 77 O ALA A 5 44.589 4.859 5.682 1.00 0.00 O ATOM 78 CB ALA A 5 47.430 5.006 6.208 1.00 0.00 C ATOM 0 HA ALA A 5 46.565 5.657 8.107 1.00 0.00 H new ATOM 0 HB1 ALA A 5 47.497 6.018 5.809 1.00 0.00 H new ATOM 0 HB2 ALA A 5 48.393 4.718 6.630 1.00 0.00 H new ATOM 0 HB3 ALA A 5 47.165 4.317 5.406 1.00 0.00 H new ATOM 84 N CYS A 6 44.275 6.202 7.390 1.00 0.00 N ATOM 85 CA CYS A 6 42.938 6.616 6.874 1.00 0.00 C ATOM 86 C CYS A 6 43.090 7.257 5.494 1.00 0.00 C ATOM 87 O CYS A 6 42.165 7.290 4.707 1.00 0.00 O ATOM 88 CB CYS A 6 42.415 7.637 7.887 1.00 0.00 C ATOM 89 SG CYS A 6 40.759 8.181 7.395 1.00 0.00 S ATOM 0 H CYS A 6 44.557 6.638 8.268 1.00 0.00 H new ATOM 0 HA CYS A 6 42.256 5.773 6.764 1.00 0.00 H new ATOM 0 HB2 CYS A 6 42.383 7.194 8.882 1.00 0.00 H new ATOM 0 HB3 CYS A 6 43.090 8.492 7.940 1.00 0.00 H new ATOM 94 N TYR A 7 44.255 7.766 5.194 1.00 0.00 N ATOM 95 CA TYR A 7 44.470 8.403 3.865 1.00 0.00 C ATOM 96 C TYR A 7 44.350 7.354 2.759 1.00 0.00 C ATOM 97 O TYR A 7 43.823 7.614 1.695 1.00 0.00 O ATOM 98 CB TYR A 7 45.890 8.965 3.922 1.00 0.00 C ATOM 99 CG TYR A 7 46.240 9.585 2.590 1.00 0.00 C ATOM 100 CD1 TYR A 7 45.568 10.733 2.155 1.00 0.00 C ATOM 101 CD2 TYR A 7 47.235 9.011 1.792 1.00 0.00 C ATOM 102 CE1 TYR A 7 45.892 11.309 0.922 1.00 0.00 C ATOM 103 CE2 TYR A 7 47.560 9.586 0.558 1.00 0.00 C ATOM 104 CZ TYR A 7 46.888 10.735 0.122 1.00 0.00 C ATOM 105 OH TYR A 7 47.207 11.302 -1.095 1.00 0.00 O ATOM 0 H TYR A 7 45.066 7.768 5.812 1.00 0.00 H new ATOM 0 HA TYR A 7 43.735 9.179 3.650 1.00 0.00 H new ATOM 0 HB2 TYR A 7 45.966 9.711 4.713 1.00 0.00 H new ATOM 0 HB3 TYR A 7 46.597 8.171 4.163 1.00 0.00 H new ATOM 0 HD1 TYR A 7 44.799 11.174 2.772 1.00 0.00 H new ATOM 0 HD2 TYR A 7 47.752 8.124 2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 7 45.374 12.196 0.587 1.00 0.00 H new ATOM 0 HE2 TYR A 7 48.329 9.144 -0.058 1.00 0.00 H new ATOM 0 HH TYR A 7 47.919 10.781 -1.522 1.00 0.00 H new ATOM 115 N ARG A 8 44.831 6.166 3.005 1.00 0.00 N ATOM 116 CA ARG A 8 44.741 5.097 1.972 1.00 0.00 C ATOM 117 C ARG A 8 43.273 4.785 1.671 1.00 0.00 C ATOM 118 O ARG A 8 42.899 4.532 0.543 1.00 0.00 O ATOM 119 CB ARG A 8 45.429 3.882 2.598 1.00 0.00 C ATOM 120 CG ARG A 8 46.930 4.152 2.723 1.00 0.00 C ATOM 121 CD ARG A 8 47.536 4.312 1.328 1.00 0.00 C ATOM 122 NE ARG A 8 49.007 4.360 1.557 1.00 0.00 N ATOM 123 CZ ARG A 8 49.822 3.907 0.645 1.00 0.00 C ATOM 124 NH1 ARG A 8 49.405 3.746 -0.580 1.00 0.00 N ATOM 125 NH2 ARG A 8 51.056 3.615 0.958 1.00 0.00 N ATOM 0 H ARG A 8 45.282 5.890 3.877 1.00 0.00 H new ATOM 0 HA ARG A 8 45.207 5.388 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.003 3.676 3.580 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.258 2.998 1.984 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.101 5.054 3.311 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.416 3.331 3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.263 3.479 0.680 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.181 5.222 0.844 1.00 0.00 H new ATOM 0 HE ARG A 8 49.376 4.747 2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.442 3.974 -0.825 1.00 0.00 H new ATOM 0 HH12 ARG A 8 50.042 3.392 -1.293 1.00 0.00 H new ATOM 0 HH21 ARG A 8 51.383 3.741 1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 8 51.693 3.261 0.244 1.00 0.00 H new ATOM 139 N GLU A 9 42.439 4.804 2.675 1.00 0.00 N ATOM 140 CA GLU A 9 40.996 4.511 2.450 1.00 0.00 C ATOM 141 C GLU A 9 40.377 5.579 1.543 1.00 0.00 C ATOM 142 O GLU A 9 39.554 5.286 0.697 1.00 0.00 O ATOM 143 CB GLU A 9 40.361 4.549 3.842 1.00 0.00 C ATOM 144 CG GLU A 9 40.940 3.420 4.697 1.00 0.00 C ATOM 145 CD GLU A 9 40.465 3.577 6.144 1.00 0.00 C ATOM 146 OE1 GLU A 9 39.636 4.440 6.383 1.00 0.00 O ATOM 147 OE2 GLU A 9 40.939 2.835 6.987 1.00 0.00 O ATOM 0 H GLU A 9 42.695 5.010 3.641 1.00 0.00 H new ATOM 0 HA GLU A 9 40.839 3.550 1.960 1.00 0.00 H new ATOM 0 HB2 GLU A 9 40.552 5.512 4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 9 39.279 4.442 3.763 1.00 0.00 H new ATOM 0 HG2 GLU A 9 40.625 2.454 4.303 1.00 0.00 H new ATOM 0 HG3 GLU A 9 42.029 3.441 4.657 1.00 0.00 H new ATOM 154 N GLY A 10 40.769 6.813 1.708 1.00 0.00 N ATOM 155 CA GLY A 10 40.203 7.895 0.852 1.00 0.00 C ATOM 156 C GLY A 10 38.833 8.309 1.392 1.00 0.00 C ATOM 157 O GLY A 10 38.044 8.925 0.704 1.00 0.00 O ATOM 0 H GLY A 10 41.456 7.119 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 10 40.875 8.753 0.840 1.00 0.00 H new ATOM 0 HA3 GLY A 10 40.110 7.548 -0.177 1.00 0.00 H new ATOM 161 N GLY A 11 38.543 7.976 2.619 1.00 0.00 N ATOM 162 CA GLY A 11 37.225 8.351 3.199 1.00 0.00 C ATOM 163 C GLY A 11 37.230 9.839 3.556 1.00 0.00 C ATOM 164 O GLY A 11 38.194 10.540 3.321 1.00 0.00 O ATOM 0 H GLY A 11 39.162 7.460 3.244 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.428 8.140 2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 11 37.024 7.753 4.088 1.00 0.00 H new ATOM 168 N GLU A 12 36.160 10.326 4.124 1.00 0.00 N ATOM 169 CA GLU A 12 36.107 11.769 4.496 1.00 0.00 C ATOM 170 C GLU A 12 36.248 11.927 6.012 1.00 0.00 C ATOM 171 O GLU A 12 35.630 11.217 6.780 1.00 0.00 O ATOM 172 CB GLU A 12 34.730 12.249 4.036 1.00 0.00 C ATOM 173 CG GLU A 12 34.676 13.776 4.108 1.00 0.00 C ATOM 174 CD GLU A 12 33.257 14.252 3.788 1.00 0.00 C ATOM 175 OE1 GLU A 12 32.652 13.685 2.893 1.00 0.00 O ATOM 176 OE2 GLU A 12 32.800 15.174 4.442 1.00 0.00 O ATOM 0 H GLU A 12 35.322 9.788 4.346 1.00 0.00 H new ATOM 0 HA GLU A 12 36.912 12.343 4.037 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.538 11.915 3.017 1.00 0.00 H new ATOM 0 HB3 GLU A 12 33.952 11.816 4.665 1.00 0.00 H new ATOM 0 HG2 GLU A 12 34.969 14.114 5.102 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.384 14.209 3.402 1.00 0.00 H new ATOM 183 N CYS A 13 37.057 12.853 6.447 1.00 0.00 N ATOM 184 CA CYS A 13 37.234 13.055 7.913 1.00 0.00 C ATOM 185 C CYS A 13 36.264 14.124 8.421 1.00 0.00 C ATOM 186 O CYS A 13 36.156 15.197 7.862 1.00 0.00 O ATOM 187 CB CYS A 13 38.682 13.514 8.077 1.00 0.00 C ATOM 188 SG CYS A 13 39.794 12.148 7.659 1.00 0.00 S ATOM 0 H CYS A 13 37.602 13.477 5.853 1.00 0.00 H new ATOM 0 HA CYS A 13 37.029 12.149 8.484 1.00 0.00 H new ATOM 0 HB2 CYS A 13 38.880 14.370 7.431 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.858 13.841 9.102 1.00 0.00 H new ATOM 193 N LEU A 14 35.554 13.833 9.475 1.00 0.00 N ATOM 194 CA LEU A 14 34.585 14.825 10.022 1.00 0.00 C ATOM 195 C LEU A 14 34.764 14.956 11.535 1.00 0.00 C ATOM 196 O LEU A 14 35.031 13.991 12.223 1.00 0.00 O ATOM 197 CB LEU A 14 33.207 14.239 9.711 1.00 0.00 C ATOM 198 CG LEU A 14 32.790 14.589 8.280 1.00 0.00 C ATOM 199 CD1 LEU A 14 32.971 16.090 8.039 1.00 0.00 C ATOM 200 CD2 LEU A 14 33.654 13.803 7.292 1.00 0.00 C ATOM 0 H LEU A 14 35.603 12.950 9.983 1.00 0.00 H new ATOM 0 HA LEU A 14 34.723 15.816 9.590 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.228 13.156 9.836 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.472 14.627 10.416 1.00 0.00 H new ATOM 0 HG LEU A 14 31.742 14.328 8.136 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.673 16.333 7.019 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.352 16.648 8.741 1.00 0.00 H new ATOM 0 HD13 LEU A 14 34.017 16.358 8.185 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.358 14.051 6.273 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.702 14.062 7.439 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.518 12.735 7.459 1.00 0.00 H new ATOM 212 N GLN A 15 34.608 16.138 12.061 1.00 0.00 N ATOM 213 CA GLN A 15 34.758 16.314 13.531 1.00 0.00 C ATOM 214 C GLN A 15 33.680 15.504 14.253 1.00 0.00 C ATOM 215 O GLN A 15 33.891 14.986 15.331 1.00 0.00 O ATOM 216 CB GLN A 15 34.563 17.810 13.777 1.00 0.00 C ATOM 217 CG GLN A 15 33.098 18.179 13.541 1.00 0.00 C ATOM 218 CD GLN A 15 32.876 19.643 13.926 1.00 0.00 C ATOM 219 OE1 GLN A 15 33.791 20.441 13.876 1.00 0.00 O ATOM 220 NE2 GLN A 15 31.691 20.033 14.310 1.00 0.00 N ATOM 0 H GLN A 15 34.384 16.986 11.540 1.00 0.00 H new ATOM 0 HA GLN A 15 35.725 15.971 13.899 1.00 0.00 H new ATOM 0 HB2 GLN A 15 34.853 18.062 14.797 1.00 0.00 H new ATOM 0 HB3 GLN A 15 35.206 18.386 13.111 1.00 0.00 H new ATOM 0 HG2 GLN A 15 32.836 18.023 12.495 1.00 0.00 H new ATOM 0 HG3 GLN A 15 32.449 17.533 14.132 1.00 0.00 H new ATOM 0 HE21 GLN A 15 30.923 19.364 14.352 1.00 0.00 H new ATOM 0 HE22 GLN A 15 31.533 21.007 14.568 1.00 0.00 H new ATOM 229 N ARG A 16 32.525 15.390 13.653 1.00 0.00 N ATOM 230 CA ARG A 16 31.417 14.614 14.283 1.00 0.00 C ATOM 231 C ARG A 16 30.413 14.180 13.208 1.00 0.00 C ATOM 232 O ARG A 16 29.261 14.564 13.235 1.00 0.00 O ATOM 233 CB ARG A 16 30.759 15.582 15.269 1.00 0.00 C ATOM 234 CG ARG A 16 31.769 15.998 16.343 1.00 0.00 C ATOM 235 CD ARG A 16 31.042 16.733 17.471 1.00 0.00 C ATOM 236 NE ARG A 16 32.096 17.021 18.485 1.00 0.00 N ATOM 237 CZ ARG A 16 32.714 18.171 18.477 1.00 0.00 C ATOM 238 NH1 ARG A 16 32.029 19.281 18.487 1.00 0.00 N ATOM 239 NH2 ARG A 16 34.018 18.209 18.462 1.00 0.00 N ATOM 0 H ARG A 16 32.300 15.804 12.748 1.00 0.00 H new ATOM 0 HA ARG A 16 31.772 13.711 14.780 1.00 0.00 H new ATOM 0 HB2 ARG A 16 30.395 16.462 14.740 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.894 15.109 15.734 1.00 0.00 H new ATOM 0 HG2 ARG A 16 32.279 15.119 16.737 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.533 16.642 15.908 1.00 0.00 H new ATOM 0 HD2 ARG A 16 30.580 17.652 17.110 1.00 0.00 H new ATOM 0 HD3 ARG A 16 30.245 16.120 17.893 1.00 0.00 H new ATOM 0 HE ARG A 16 32.335 16.319 19.186 1.00 0.00 H new ATOM 0 HH11 ARG A 16 31.010 19.251 18.501 1.00 0.00 H new ATOM 0 HH12 ARG A 16 32.513 20.179 18.481 1.00 0.00 H new ATOM 0 HH21 ARG A 16 34.553 17.341 18.457 1.00 0.00 H new ATOM 0 HH22 ARG A 16 34.502 19.107 18.456 1.00 0.00 H new ATOM 253 N CYS A 17 30.841 13.388 12.259 1.00 0.00 N ATOM 254 CA CYS A 17 29.907 12.938 11.182 1.00 0.00 C ATOM 255 C CYS A 17 28.738 12.155 11.780 1.00 0.00 C ATOM 256 O CYS A 17 28.884 11.459 12.765 1.00 0.00 O ATOM 257 CB CYS A 17 30.740 12.036 10.269 1.00 0.00 C ATOM 258 SG CYS A 17 31.479 10.703 11.247 1.00 0.00 S ATOM 0 H CYS A 17 31.794 13.034 12.183 1.00 0.00 H new ATOM 0 HA CYS A 17 29.481 13.782 10.639 1.00 0.00 H new ATOM 0 HB2 CYS A 17 30.112 11.619 9.482 1.00 0.00 H new ATOM 0 HB3 CYS A 17 31.521 12.618 9.779 1.00 0.00 H new ATOM 263 N ILE A 18 27.580 12.260 11.186 1.00 0.00 N ATOM 264 CA ILE A 18 26.394 11.519 11.712 1.00 0.00 C ATOM 265 C ILE A 18 25.333 11.361 10.618 1.00 0.00 C ATOM 266 O ILE A 18 25.300 12.107 9.658 1.00 0.00 O ATOM 267 CB ILE A 18 25.853 12.389 12.849 1.00 0.00 C ATOM 268 CG1 ILE A 18 25.601 13.806 12.333 1.00 0.00 C ATOM 269 CG2 ILE A 18 26.872 12.441 13.990 1.00 0.00 C ATOM 270 CD1 ILE A 18 24.786 14.585 13.365 1.00 0.00 C ATOM 0 H ILE A 18 27.402 12.828 10.357 1.00 0.00 H new ATOM 0 HA ILE A 18 26.657 10.516 12.049 1.00 0.00 H new ATOM 0 HB ILE A 18 24.920 11.961 13.215 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.549 14.311 12.146 1.00 0.00 H new ATOM 0 HG13 ILE A 18 25.067 13.769 11.384 1.00 0.00 H new ATOM 0 HG21 ILE A 18 26.483 13.061 14.797 1.00 0.00 H new ATOM 0 HG22 ILE A 18 27.053 11.433 14.362 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.807 12.866 13.624 1.00 0.00 H new ATOM 0 HD11 ILE A 18 24.606 15.596 12.999 1.00 0.00 H new ATOM 0 HD12 ILE A 18 23.833 14.083 13.530 1.00 0.00 H new ATOM 0 HD13 ILE A 18 25.338 14.633 14.304 1.00 0.00 H new ATOM 282 N GLY A 19 24.460 10.399 10.758 1.00 0.00 N ATOM 283 CA GLY A 19 23.399 10.198 9.732 1.00 0.00 C ATOM 284 C GLY A 19 23.972 9.430 8.540 1.00 0.00 C ATOM 285 O GLY A 19 24.431 8.313 8.669 1.00 0.00 O ATOM 0 H GLY A 19 24.437 9.744 11.540 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.563 9.648 10.163 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.011 11.162 9.403 1.00 0.00 H new ATOM 289 N LEU A 20 23.941 10.020 7.377 1.00 0.00 N ATOM 290 CA LEU A 20 24.480 9.326 6.173 1.00 0.00 C ATOM 291 C LEU A 20 25.974 9.041 6.341 1.00 0.00 C ATOM 292 O LEU A 20 26.520 8.158 5.709 1.00 0.00 O ATOM 293 CB LEU A 20 24.255 10.306 5.021 1.00 0.00 C ATOM 294 CG LEU A 20 22.755 10.451 4.755 1.00 0.00 C ATOM 295 CD1 LEU A 20 22.541 11.308 3.505 1.00 0.00 C ATOM 296 CD2 LEU A 20 22.139 9.068 4.535 1.00 0.00 C ATOM 0 H LEU A 20 23.566 10.953 7.208 1.00 0.00 H new ATOM 0 HA LEU A 20 23.992 8.366 6.002 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.686 11.276 5.266 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.761 9.950 4.124 1.00 0.00 H new ATOM 0 HG LEU A 20 22.279 10.929 5.611 1.00 0.00 H new ATOM 0 HD11 LEU A 20 21.473 11.412 3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 20 22.980 12.294 3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 20 23.018 10.829 2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.071 9.172 4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.615 8.590 3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.292 8.456 5.424 1.00 0.00 H new ATOM 308 N PHE A 21 26.644 9.784 7.180 1.00 0.00 N ATOM 309 CA PHE A 21 28.104 9.552 7.369 1.00 0.00 C ATOM 310 C PHE A 21 28.378 8.817 8.683 1.00 0.00 C ATOM 311 O PHE A 21 27.923 9.214 9.739 1.00 0.00 O ATOM 312 CB PHE A 21 28.728 10.948 7.405 1.00 0.00 C ATOM 313 CG PHE A 21 28.701 11.552 6.021 1.00 0.00 C ATOM 314 CD1 PHE A 21 29.737 11.280 5.120 1.00 0.00 C ATOM 315 CD2 PHE A 21 27.643 12.386 5.641 1.00 0.00 C ATOM 316 CE1 PHE A 21 29.714 11.841 3.838 1.00 0.00 C ATOM 317 CE2 PHE A 21 27.620 12.948 4.359 1.00 0.00 C ATOM 318 CZ PHE A 21 28.656 12.675 3.457 1.00 0.00 C ATOM 0 H PHE A 21 26.246 10.538 7.740 1.00 0.00 H new ATOM 0 HA PHE A 21 28.518 8.932 6.573 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.181 11.584 8.101 1.00 0.00 H new ATOM 0 HB3 PHE A 21 29.754 10.889 7.767 1.00 0.00 H new ATOM 0 HD1 PHE A 21 30.554 10.637 5.414 1.00 0.00 H new ATOM 0 HD2 PHE A 21 26.844 12.596 6.337 1.00 0.00 H new ATOM 0 HE1 PHE A 21 30.513 11.630 3.142 1.00 0.00 H new ATOM 0 HE2 PHE A 21 26.804 13.592 4.066 1.00 0.00 H new ATOM 0 HZ PHE A 21 28.639 13.108 2.468 1.00 0.00 H new ATOM 328 N HIS A 22 29.134 7.754 8.625 1.00 0.00 N ATOM 329 CA HIS A 22 29.463 6.993 9.864 1.00 0.00 C ATOM 330 C HIS A 22 30.981 6.999 10.070 1.00 0.00 C ATOM 331 O HIS A 22 31.741 6.877 9.130 1.00 0.00 O ATOM 332 CB HIS A 22 28.952 5.574 9.609 1.00 0.00 C ATOM 333 CG HIS A 22 29.120 4.746 10.854 1.00 0.00 C ATOM 334 ND1 HIS A 22 28.436 5.027 12.027 1.00 0.00 N ATOM 335 CD2 HIS A 22 29.887 3.640 11.124 1.00 0.00 C ATOM 336 CE1 HIS A 22 28.800 4.107 12.940 1.00 0.00 C ATOM 337 NE2 HIS A 22 29.683 3.238 12.442 1.00 0.00 N ATOM 0 H HIS A 22 29.540 7.378 7.768 1.00 0.00 H new ATOM 0 HA HIS A 22 29.011 7.421 10.759 1.00 0.00 H new ATOM 0 HB2 HIS A 22 27.902 5.602 9.317 1.00 0.00 H new ATOM 0 HB3 HIS A 22 29.501 5.122 8.783 1.00 0.00 H new ATOM 0 HD2 HIS A 22 30.548 3.155 10.421 1.00 0.00 H new ATOM 0 HE1 HIS A 22 28.424 4.076 13.952 1.00 0.00 H new ATOM 0 HE2 HIS A 22 30.115 2.449 12.923 1.00 0.00 H new ATOM 345 N LYS A 23 31.433 7.157 11.285 1.00 0.00 N ATOM 346 CA LYS A 23 32.906 7.188 11.526 1.00 0.00 C ATOM 347 C LYS A 23 33.512 5.790 11.414 1.00 0.00 C ATOM 348 O LYS A 23 33.129 4.876 12.117 1.00 0.00 O ATOM 349 CB LYS A 23 33.076 7.719 12.947 1.00 0.00 C ATOM 350 CG LYS A 23 34.564 7.699 13.316 1.00 0.00 C ATOM 351 CD LYS A 23 34.745 8.203 14.748 1.00 0.00 C ATOM 352 CE LYS A 23 34.343 7.101 15.730 1.00 0.00 C ATOM 353 NZ LYS A 23 35.569 6.270 15.890 1.00 0.00 N ATOM 0 H LYS A 23 30.852 7.265 12.116 1.00 0.00 H new ATOM 0 HA LYS A 23 33.413 7.811 10.789 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.685 8.734 13.018 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.507 7.108 13.647 1.00 0.00 H new ATOM 0 HG2 LYS A 23 34.958 6.687 13.224 1.00 0.00 H new ATOM 0 HG3 LYS A 23 35.129 8.325 12.625 1.00 0.00 H new ATOM 0 HD2 LYS A 23 35.782 8.493 14.915 1.00 0.00 H new ATOM 0 HD3 LYS A 23 34.135 9.092 14.912 1.00 0.00 H new ATOM 0 HE2 LYS A 23 34.021 7.519 16.684 1.00 0.00 H new ATOM 0 HE3 LYS A 23 33.512 6.510 15.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 35.298 5.294 16.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 36.110 6.275 15.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 36.156 6.661 16.655 1.00 0.00 H new ATOM 367 N ILE A 24 34.472 5.627 10.548 1.00 0.00 N ATOM 368 CA ILE A 24 35.130 4.299 10.399 1.00 0.00 C ATOM 369 C ILE A 24 36.366 4.257 11.292 1.00 0.00 C ATOM 370 O ILE A 24 36.686 3.250 11.892 1.00 0.00 O ATOM 371 CB ILE A 24 35.531 4.211 8.926 1.00 0.00 C ATOM 372 CG1 ILE A 24 34.381 4.716 8.053 1.00 0.00 C ATOM 373 CG2 ILE A 24 35.843 2.756 8.569 1.00 0.00 C ATOM 374 CD1 ILE A 24 33.166 3.804 8.235 1.00 0.00 C ATOM 0 H ILE A 24 34.831 6.359 9.935 1.00 0.00 H new ATOM 0 HA ILE A 24 34.482 3.470 10.684 1.00 0.00 H new ATOM 0 HB ILE A 24 36.415 4.825 8.752 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.125 5.740 8.326 1.00 0.00 H new ATOM 0 HG13 ILE A 24 34.684 4.732 7.006 1.00 0.00 H new ATOM 0 HG21 ILE A 24 36.129 2.692 7.519 1.00 0.00 H new ATOM 0 HG22 ILE A 24 36.663 2.397 9.191 1.00 0.00 H new ATOM 0 HG23 ILE A 24 34.960 2.141 8.742 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.346 4.163 7.613 1.00 0.00 H new ATOM 0 HD12 ILE A 24 33.427 2.787 7.941 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.859 3.811 9.281 1.00 0.00 H new ATOM 386 N GLY A 25 37.058 5.357 11.386 1.00 0.00 N ATOM 387 CA GLY A 25 38.272 5.408 12.243 1.00 0.00 C ATOM 388 C GLY A 25 38.545 6.857 12.649 1.00 0.00 C ATOM 389 O GLY A 25 37.633 7.624 12.889 1.00 0.00 O ATOM 0 H GLY A 25 36.833 6.227 10.903 1.00 0.00 H new ATOM 0 HA2 GLY A 25 38.131 4.790 13.130 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.128 5.002 11.705 1.00 0.00 H new ATOM 393 N THR A 26 39.788 7.241 12.732 1.00 0.00 N ATOM 394 CA THR A 26 40.107 8.643 13.127 1.00 0.00 C ATOM 395 C THR A 26 41.056 9.283 12.110 1.00 0.00 C ATOM 396 O THR A 26 41.670 8.607 11.307 1.00 0.00 O ATOM 397 CB THR A 26 40.784 8.525 14.493 1.00 0.00 C ATOM 398 OG1 THR A 26 42.078 7.961 14.330 1.00 0.00 O ATOM 399 CG2 THR A 26 39.945 7.631 15.407 1.00 0.00 C ATOM 0 H THR A 26 40.596 6.647 12.544 1.00 0.00 H new ATOM 0 HA THR A 26 39.217 9.272 13.165 1.00 0.00 H new ATOM 0 HB THR A 26 40.872 9.514 14.942 1.00 0.00 H new ATOM 0 HG1 THR A 26 42.515 7.886 15.204 1.00 0.00 H new ATOM 0 HG21 THR A 26 40.430 7.548 16.380 1.00 0.00 H new ATOM 0 HG22 THR A 26 38.953 8.066 15.531 1.00 0.00 H new ATOM 0 HG23 THR A 26 39.853 6.640 14.962 1.00 0.00 H new ATOM 407 N CYS A 27 41.183 10.582 12.139 1.00 0.00 N ATOM 408 CA CYS A 27 42.093 11.264 11.175 1.00 0.00 C ATOM 409 C CYS A 27 43.131 12.097 11.930 1.00 0.00 C ATOM 410 O CYS A 27 43.174 12.100 13.144 1.00 0.00 O ATOM 411 CB CYS A 27 41.184 12.166 10.342 1.00 0.00 C ATOM 412 SG CYS A 27 40.025 11.146 9.397 1.00 0.00 S ATOM 0 H CYS A 27 40.696 11.200 12.788 1.00 0.00 H new ATOM 0 HA CYS A 27 42.643 10.557 10.554 1.00 0.00 H new ATOM 0 HB2 CYS A 27 40.637 12.849 10.992 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.781 12.778 9.666 1.00 0.00 H new ATOM 417 N ASN A 28 43.966 12.806 11.221 1.00 0.00 N ATOM 418 CA ASN A 28 44.997 13.639 11.903 1.00 0.00 C ATOM 419 C ASN A 28 44.325 14.673 12.808 1.00 0.00 C ATOM 420 O ASN A 28 43.260 15.175 12.508 1.00 0.00 O ATOM 421 CB ASN A 28 45.761 14.327 10.770 1.00 0.00 C ATOM 422 CG ASN A 28 46.962 15.080 11.345 1.00 0.00 C ATOM 423 OD1 ASN A 28 46.930 15.530 12.473 1.00 0.00 O ATOM 424 ND2 ASN A 28 48.030 15.237 10.611 1.00 0.00 N ATOM 0 H ASN A 28 43.979 12.845 10.202 1.00 0.00 H new ATOM 0 HA ASN A 28 45.657 13.047 12.537 1.00 0.00 H new ATOM 0 HB2 ASN A 28 46.097 13.588 10.043 1.00 0.00 H new ATOM 0 HB3 ASN A 28 45.104 15.018 10.242 1.00 0.00 H new ATOM 0 HD21 ASN A 28 48.837 15.737 10.985 1.00 0.00 H new ATOM 0 HD22 ASN A 28 48.058 14.860 9.664 1.00 0.00 H new ATOM 431 N PHE A 29 44.939 14.995 13.914 1.00 0.00 N ATOM 432 CA PHE A 29 44.340 15.999 14.845 1.00 0.00 C ATOM 433 C PHE A 29 43.107 15.413 15.542 1.00 0.00 C ATOM 434 O PHE A 29 43.012 14.221 15.758 1.00 0.00 O ATOM 435 CB PHE A 29 43.948 17.184 13.961 1.00 0.00 C ATOM 436 CG PHE A 29 44.071 18.462 14.755 1.00 0.00 C ATOM 437 CD1 PHE A 29 45.292 18.798 15.353 1.00 0.00 C ATOM 438 CD2 PHE A 29 42.967 19.311 14.891 1.00 0.00 C ATOM 439 CE1 PHE A 29 45.407 19.983 16.089 1.00 0.00 C ATOM 440 CE2 PHE A 29 43.084 20.497 15.627 1.00 0.00 C ATOM 441 CZ PHE A 29 44.303 20.833 16.226 1.00 0.00 C ATOM 0 H PHE A 29 45.832 14.606 14.215 1.00 0.00 H new ATOM 0 HA PHE A 29 45.035 16.293 15.631 1.00 0.00 H new ATOM 0 HB2 PHE A 29 44.591 17.225 13.082 1.00 0.00 H new ATOM 0 HB3 PHE A 29 42.926 17.062 13.602 1.00 0.00 H new ATOM 0 HD1 PHE A 29 46.144 18.143 15.246 1.00 0.00 H new ATOM 0 HD2 PHE A 29 42.026 19.052 14.429 1.00 0.00 H new ATOM 0 HE1 PHE A 29 46.348 20.242 16.552 1.00 0.00 H new ATOM 0 HE2 PHE A 29 42.232 21.153 15.732 1.00 0.00 H new ATOM 0 HZ PHE A 29 44.392 21.747 16.794 1.00 0.00 H new ATOM 451 N ARG A 30 42.166 16.244 15.902 1.00 0.00 N ATOM 452 CA ARG A 30 40.944 15.739 16.598 1.00 0.00 C ATOM 453 C ARG A 30 39.876 15.320 15.583 1.00 0.00 C ATOM 454 O ARG A 30 38.840 14.796 15.944 1.00 0.00 O ATOM 455 CB ARG A 30 40.446 16.922 17.425 1.00 0.00 C ATOM 456 CG ARG A 30 41.523 17.336 18.429 1.00 0.00 C ATOM 457 CD ARG A 30 41.695 16.235 19.478 1.00 0.00 C ATOM 458 NE ARG A 30 42.544 16.850 20.538 1.00 0.00 N ATOM 459 CZ ARG A 30 43.069 16.102 21.469 1.00 0.00 C ATOM 460 NH1 ARG A 30 44.265 15.605 21.309 1.00 0.00 N ATOM 461 NH2 ARG A 30 42.400 15.853 22.561 1.00 0.00 N ATOM 0 H ARG A 30 42.189 17.252 15.745 1.00 0.00 H new ATOM 0 HA ARG A 30 41.159 14.863 17.210 1.00 0.00 H new ATOM 0 HB2 ARG A 30 40.203 17.759 16.771 1.00 0.00 H new ATOM 0 HB3 ARG A 30 39.530 16.652 17.950 1.00 0.00 H new ATOM 0 HG2 ARG A 30 42.467 17.512 17.913 1.00 0.00 H new ATOM 0 HG3 ARG A 30 41.244 18.272 18.912 1.00 0.00 H new ATOM 0 HD2 ARG A 30 40.733 15.915 19.878 1.00 0.00 H new ATOM 0 HD3 ARG A 30 42.172 15.353 19.051 1.00 0.00 H new ATOM 0 HE ARG A 30 42.714 17.856 20.535 1.00 0.00 H new ATOM 0 HH11 ARG A 30 44.789 15.801 20.456 1.00 0.00 H new ATOM 0 HH12 ARG A 30 44.676 15.020 22.037 1.00 0.00 H new ATOM 0 HH21 ARG A 30 41.466 16.243 22.687 1.00 0.00 H new ATOM 0 HH22 ARG A 30 42.811 15.268 23.289 1.00 0.00 H new ATOM 475 N PHE A 31 40.112 15.550 14.323 1.00 0.00 N ATOM 476 CA PHE A 31 39.101 15.166 13.297 1.00 0.00 C ATOM 477 C PHE A 31 39.062 13.646 13.136 1.00 0.00 C ATOM 478 O PHE A 31 40.082 12.987 13.126 1.00 0.00 O ATOM 479 CB PHE A 31 39.576 15.829 12.006 1.00 0.00 C ATOM 480 CG PHE A 31 39.361 17.321 12.096 1.00 0.00 C ATOM 481 CD1 PHE A 31 40.298 18.125 12.755 1.00 0.00 C ATOM 482 CD2 PHE A 31 38.228 17.900 11.514 1.00 0.00 C ATOM 483 CE1 PHE A 31 40.103 19.509 12.830 1.00 0.00 C ATOM 484 CE2 PHE A 31 38.031 19.284 11.590 1.00 0.00 C ATOM 485 CZ PHE A 31 38.969 20.089 12.248 1.00 0.00 C ATOM 0 H PHE A 31 40.959 15.986 13.958 1.00 0.00 H new ATOM 0 HA PHE A 31 38.094 15.482 13.571 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.631 15.612 11.841 1.00 0.00 H new ATOM 0 HB3 PHE A 31 39.030 15.423 11.154 1.00 0.00 H new ATOM 0 HD1 PHE A 31 41.172 17.678 13.206 1.00 0.00 H new ATOM 0 HD2 PHE A 31 37.505 17.279 11.006 1.00 0.00 H new ATOM 0 HE1 PHE A 31 40.827 20.130 13.337 1.00 0.00 H new ATOM 0 HE2 PHE A 31 37.156 19.731 11.141 1.00 0.00 H new ATOM 0 HZ PHE A 31 38.818 21.157 12.307 1.00 0.00 H new ATOM 495 N LYS A 32 37.892 13.083 13.008 1.00 0.00 N ATOM 496 CA LYS A 32 37.791 11.606 12.848 1.00 0.00 C ATOM 497 C LYS A 32 37.511 11.248 11.386 1.00 0.00 C ATOM 498 O LYS A 32 37.137 12.087 10.591 1.00 0.00 O ATOM 499 CB LYS A 32 36.621 11.189 13.739 1.00 0.00 C ATOM 500 CG LYS A 32 36.941 11.537 15.193 1.00 0.00 C ATOM 501 CD LYS A 32 35.694 11.327 16.055 1.00 0.00 C ATOM 502 CE LYS A 32 36.026 11.639 17.517 1.00 0.00 C ATOM 503 NZ LYS A 32 34.762 11.369 18.261 1.00 0.00 N ATOM 0 H LYS A 32 37.002 13.582 13.007 1.00 0.00 H new ATOM 0 HA LYS A 32 38.714 11.097 13.125 1.00 0.00 H new ATOM 0 HB2 LYS A 32 35.710 11.698 13.424 1.00 0.00 H new ATOM 0 HB3 LYS A 32 36.438 10.119 13.641 1.00 0.00 H new ATOM 0 HG2 LYS A 32 37.757 10.912 15.556 1.00 0.00 H new ATOM 0 HG3 LYS A 32 37.276 12.572 15.265 1.00 0.00 H new ATOM 0 HD2 LYS A 32 34.886 11.972 15.709 1.00 0.00 H new ATOM 0 HD3 LYS A 32 35.343 10.299 15.962 1.00 0.00 H new ATOM 0 HE2 LYS A 32 36.840 11.012 17.880 1.00 0.00 H new ATOM 0 HE3 LYS A 32 36.343 12.675 17.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 34.907 11.560 19.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 34.007 11.985 17.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 34.489 10.374 18.132 1.00 0.00 H new ATOM 517 N CYS A 33 37.692 10.007 11.026 1.00 0.00 N ATOM 518 CA CYS A 33 37.441 9.592 9.617 1.00 0.00 C ATOM 519 C CYS A 33 36.012 9.055 9.465 1.00 0.00 C ATOM 520 O CYS A 33 35.545 8.274 10.271 1.00 0.00 O ATOM 521 CB CYS A 33 38.460 8.486 9.343 1.00 0.00 C ATOM 522 SG CYS A 33 40.077 9.223 8.989 1.00 0.00 S ATOM 0 H CYS A 33 38.003 9.261 11.648 1.00 0.00 H new ATOM 0 HA CYS A 33 37.542 10.423 8.919 1.00 0.00 H new ATOM 0 HB2 CYS A 33 38.532 7.823 10.205 1.00 0.00 H new ATOM 0 HB3 CYS A 33 38.134 7.878 8.499 1.00 0.00 H new ATOM 527 N CYS A 34 35.317 9.464 8.435 1.00 0.00 N ATOM 528 CA CYS A 34 33.921 8.970 8.228 1.00 0.00 C ATOM 529 C CYS A 34 33.685 8.675 6.744 1.00 0.00 C ATOM 530 O CYS A 34 34.042 9.454 5.883 1.00 0.00 O ATOM 531 CB CYS A 34 33.014 10.112 8.698 1.00 0.00 C ATOM 532 SG CYS A 34 33.322 10.453 10.449 1.00 0.00 S ATOM 0 H CYS A 34 35.655 10.118 7.729 1.00 0.00 H new ATOM 0 HA CYS A 34 33.725 8.048 8.775 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.202 11.007 8.105 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.968 9.844 8.548 1.00 0.00 H new ATOM 537 N LYS A 35 33.086 7.556 6.436 1.00 0.00 N ATOM 538 CA LYS A 35 32.830 7.216 5.005 1.00 0.00 C ATOM 539 C LYS A 35 31.325 7.200 4.724 1.00 0.00 C ATOM 540 O LYS A 35 30.533 6.787 5.549 1.00 0.00 O ATOM 541 CB LYS A 35 33.426 5.819 4.816 1.00 0.00 C ATOM 542 CG LYS A 35 34.946 5.887 4.980 1.00 0.00 C ATOM 543 CD LYS A 35 35.552 4.508 4.709 1.00 0.00 C ATOM 544 CE LYS A 35 37.053 4.543 5.004 1.00 0.00 C ATOM 545 NZ LYS A 35 37.535 3.168 4.690 1.00 0.00 N ATOM 0 H LYS A 35 32.763 6.863 7.112 1.00 0.00 H new ATOM 0 HA LYS A 35 33.271 7.943 4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 35 33.001 5.129 5.545 1.00 0.00 H new ATOM 0 HB3 LYS A 35 33.173 5.434 3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 35 35.364 6.621 4.291 1.00 0.00 H new ATOM 0 HG3 LYS A 35 35.199 6.215 5.988 1.00 0.00 H new ATOM 0 HD2 LYS A 35 35.066 3.757 5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 35 35.381 4.222 3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 35 37.559 5.289 4.391 1.00 0.00 H new ATOM 0 HE3 LYS A 35 37.246 4.802 6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 38.194 2.853 5.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 36.725 2.517 4.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 38.023 3.173 3.772 1.00 0.00 H new ATOM 559 N PHE A 36 30.925 7.643 3.565 1.00 0.00 N ATOM 560 CA PHE A 36 29.472 7.652 3.228 1.00 0.00 C ATOM 561 C PHE A 36 28.968 6.221 3.030 1.00 0.00 C ATOM 562 O PHE A 36 29.629 5.398 2.428 1.00 0.00 O ATOM 563 CB PHE A 36 29.375 8.443 1.924 1.00 0.00 C ATOM 564 CG PHE A 36 27.934 8.505 1.477 1.00 0.00 C ATOM 565 CD1 PHE A 36 27.046 9.397 2.091 1.00 0.00 C ATOM 566 CD2 PHE A 36 27.483 7.670 0.446 1.00 0.00 C ATOM 567 CE1 PHE A 36 25.711 9.455 1.675 1.00 0.00 C ATOM 568 CE2 PHE A 36 26.148 7.728 0.030 1.00 0.00 C ATOM 569 CZ PHE A 36 25.262 8.620 0.644 1.00 0.00 C ATOM 0 H PHE A 36 31.541 8.000 2.835 1.00 0.00 H new ATOM 0 HA PHE A 36 28.865 8.094 4.018 1.00 0.00 H new ATOM 0 HB2 PHE A 36 29.766 9.450 2.068 1.00 0.00 H new ATOM 0 HB3 PHE A 36 29.985 7.971 1.154 1.00 0.00 H new ATOM 0 HD1 PHE A 36 27.392 10.041 2.886 1.00 0.00 H new ATOM 0 HD2 PHE A 36 28.166 6.981 -0.028 1.00 0.00 H new ATOM 0 HE1 PHE A 36 25.027 10.144 2.149 1.00 0.00 H new ATOM 0 HE2 PHE A 36 25.802 7.084 -0.765 1.00 0.00 H new ATOM 0 HZ PHE A 36 24.232 8.665 0.323 1.00 0.00 H new ATOM 579 N GLN A 37 27.802 5.917 3.531 1.00 0.00 N ATOM 580 CA GLN A 37 27.256 4.539 3.369 1.00 0.00 C ATOM 581 C GLN A 37 25.770 4.597 3.011 1.00 0.00 C ATOM 582 O GLN A 37 25.454 5.130 1.961 1.00 0.00 O ATOM 583 CB GLN A 37 27.455 3.872 4.730 1.00 0.00 C ATOM 584 CG GLN A 37 28.951 3.771 5.033 1.00 0.00 C ATOM 585 CD GLN A 37 29.150 3.386 6.500 1.00 0.00 C ATOM 586 OE1 GLN A 37 30.185 3.845 7.147 1.00 0.00 O flip ATOM 587 NE2 GLN A 37 28.354 2.661 7.063 1.00 0.00 N flip ATOM 588 OXT GLN A 37 24.972 4.109 3.796 1.00 0.00 O ATOM 0 H GLN A 37 27.204 6.563 4.046 1.00 0.00 H new ATOM 0 HA GLN A 37 27.753 3.989 2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 37 26.954 4.449 5.507 1.00 0.00 H new ATOM 0 HB3 GLN A 37 27.005 2.879 4.730 1.00 0.00 H new ATOM 0 HG2 GLN A 37 29.415 3.027 4.385 1.00 0.00 H new ATOM 0 HG3 GLN A 37 29.440 4.723 4.826 1.00 0.00 H new ATOM 0 HE21 GLN A 37 27.544 2.302 6.557 1.00 0.00 H new ATOM 0 HE22 GLN A 37 28.495 2.411 8.042 1.00 0.00 H new