USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=3 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= 0.217 K(o=0.22,f=-0.47) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) 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 : amide:sc= -0.0486 K(o=-0.049,f=-1.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -153:sc= -0.401 (180deg=-1.72) USER MOD Single : A 37 GLN : amide:sc= -0.0235 K(o=-0.023,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 46.160 6.681 8.229 1.00 0.00 N ATOM 75 CA ALA A 5 45.622 7.962 7.689 1.00 0.00 C ATOM 76 C ALA A 5 44.290 7.718 6.979 1.00 0.00 C ATOM 77 O ALA A 5 44.243 7.188 5.886 1.00 0.00 O ATOM 78 CB ALA A 5 46.678 8.450 6.697 1.00 0.00 C ATOM 0 HA ALA A 5 45.433 8.694 8.474 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.354 9.392 6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.624 8.599 7.217 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.810 7.707 5.911 1.00 0.00 H new ATOM 84 N CYS A 6 43.205 8.101 7.593 1.00 0.00 N ATOM 85 CA CYS A 6 41.875 7.894 6.956 1.00 0.00 C ATOM 86 C CYS A 6 41.871 8.481 5.545 1.00 0.00 C ATOM 87 O CYS A 6 41.140 8.041 4.679 1.00 0.00 O ATOM 88 CB CYS A 6 40.887 8.643 7.850 1.00 0.00 C ATOM 89 SG CYS A 6 39.210 8.414 7.213 1.00 0.00 S ATOM 0 H CYS A 6 43.182 8.549 8.509 1.00 0.00 H new ATOM 0 HA CYS A 6 41.621 6.838 6.863 1.00 0.00 H new ATOM 0 HB2 CYS A 6 40.953 8.274 8.873 1.00 0.00 H new ATOM 0 HB3 CYS A 6 41.136 9.704 7.877 1.00 0.00 H new ATOM 94 N TYR A 7 42.683 9.472 5.308 1.00 0.00 N ATOM 95 CA TYR A 7 42.728 10.090 3.953 1.00 0.00 C ATOM 96 C TYR A 7 43.353 9.116 2.950 1.00 0.00 C ATOM 97 O TYR A 7 42.985 9.079 1.793 1.00 0.00 O ATOM 98 CB TYR A 7 43.603 11.330 4.114 1.00 0.00 C ATOM 99 CG TYR A 7 43.882 11.922 2.755 1.00 0.00 C ATOM 100 CD1 TYR A 7 42.934 12.753 2.147 1.00 0.00 C ATOM 101 CD2 TYR A 7 45.087 11.638 2.102 1.00 0.00 C ATOM 102 CE1 TYR A 7 43.191 13.301 0.885 1.00 0.00 C ATOM 103 CE2 TYR A 7 45.344 12.186 0.838 1.00 0.00 C ATOM 104 CZ TYR A 7 44.396 13.017 0.230 1.00 0.00 C ATOM 105 OH TYR A 7 44.648 13.557 -1.015 1.00 0.00 O ATOM 0 H TYR A 7 43.318 9.881 5.993 1.00 0.00 H new ATOM 0 HA TYR A 7 41.735 10.339 3.577 1.00 0.00 H new ATOM 0 HB2 TYR A 7 43.103 12.063 4.747 1.00 0.00 H new ATOM 0 HB3 TYR A 7 44.538 11.068 4.608 1.00 0.00 H new ATOM 0 HD1 TYR A 7 42.004 12.971 2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 7 45.818 10.997 2.572 1.00 0.00 H new ATOM 0 HE1 TYR A 7 42.460 13.943 0.416 1.00 0.00 H new ATOM 0 HE2 TYR A 7 46.273 11.967 0.333 1.00 0.00 H new ATOM 0 HH TYR A 7 45.528 13.261 -1.328 1.00 0.00 H new ATOM 115 N ARG A 8 44.293 8.323 3.386 1.00 0.00 N ATOM 116 CA ARG A 8 44.934 7.352 2.455 1.00 0.00 C ATOM 117 C ARG A 8 43.974 6.196 2.165 1.00 0.00 C ATOM 118 O ARG A 8 44.001 5.603 1.103 1.00 0.00 O ATOM 119 CB ARG A 8 46.174 6.847 3.195 1.00 0.00 C ATOM 120 CG ARG A 8 47.179 7.991 3.346 1.00 0.00 C ATOM 121 CD ARG A 8 48.421 7.483 4.081 1.00 0.00 C ATOM 122 NE ARG A 8 49.415 8.586 3.962 1.00 0.00 N ATOM 123 CZ ARG A 8 49.559 9.442 4.935 1.00 0.00 C ATOM 124 NH1 ARG A 8 49.055 10.641 4.829 1.00 0.00 N ATOM 125 NH2 ARG A 8 50.208 9.099 6.015 1.00 0.00 N ATOM 0 H ARG A 8 44.644 8.305 4.344 1.00 0.00 H new ATOM 0 HA ARG A 8 45.191 7.804 1.497 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.894 6.463 4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 8 46.627 6.021 2.647 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.456 8.378 2.365 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.728 8.815 3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.199 7.262 5.125 1.00 0.00 H new ATOM 0 HD3 ARG A 8 48.796 6.563 3.633 1.00 0.00 H new ATOM 0 HE ARG A 8 49.983 8.672 3.119 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.548 10.909 3.985 1.00 0.00 H new ATOM 0 HH12 ARG A 8 49.168 11.311 5.590 1.00 0.00 H new ATOM 0 HH21 ARG A 8 50.602 8.162 6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 8 50.321 9.768 6.776 1.00 0.00 H new ATOM 139 N GLU A 9 43.122 5.876 3.100 1.00 0.00 N ATOM 140 CA GLU A 9 42.155 4.761 2.879 1.00 0.00 C ATOM 141 C GLU A 9 41.119 5.163 1.826 1.00 0.00 C ATOM 142 O GLU A 9 40.528 4.327 1.172 1.00 0.00 O ATOM 143 CB GLU A 9 41.485 4.546 4.237 1.00 0.00 C ATOM 144 CG GLU A 9 42.486 3.908 5.202 1.00 0.00 C ATOM 145 CD GLU A 9 41.790 3.602 6.530 1.00 0.00 C ATOM 146 OE1 GLU A 9 40.942 2.724 6.544 1.00 0.00 O ATOM 147 OE2 GLU A 9 42.117 4.250 7.509 1.00 0.00 O ATOM 0 H GLU A 9 43.053 6.337 4.007 1.00 0.00 H new ATOM 0 HA GLU A 9 42.641 3.855 2.516 1.00 0.00 H new ATOM 0 HB2 GLU A 9 41.134 5.497 4.636 1.00 0.00 H new ATOM 0 HB3 GLU A 9 40.611 3.905 4.126 1.00 0.00 H new ATOM 0 HG2 GLU A 9 42.890 2.992 4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 9 43.328 4.580 5.367 1.00 0.00 H new ATOM 154 N GLY A 10 40.895 6.439 1.656 1.00 0.00 N ATOM 155 CA GLY A 10 39.900 6.892 0.644 1.00 0.00 C ATOM 156 C GLY A 10 38.640 7.396 1.353 1.00 0.00 C ATOM 157 O GLY A 10 37.659 7.741 0.724 1.00 0.00 O ATOM 0 H GLY A 10 41.358 7.186 2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 10 40.326 7.685 0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 10 39.648 6.070 -0.027 1.00 0.00 H new ATOM 161 N GLY A 11 38.657 7.442 2.657 1.00 0.00 N ATOM 162 CA GLY A 11 37.459 7.923 3.400 1.00 0.00 C ATOM 163 C GLY A 11 37.519 9.446 3.529 1.00 0.00 C ATOM 164 O GLY A 11 38.384 10.093 2.972 1.00 0.00 O ATOM 0 H GLY A 11 39.448 7.167 3.239 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.550 7.627 2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 11 37.422 7.464 4.388 1.00 0.00 H new ATOM 168 N GLU A 12 36.607 10.025 4.260 1.00 0.00 N ATOM 169 CA GLU A 12 36.614 11.507 4.423 1.00 0.00 C ATOM 170 C GLU A 12 36.641 11.876 5.909 1.00 0.00 C ATOM 171 O GLU A 12 36.026 11.226 6.731 1.00 0.00 O ATOM 172 CB GLU A 12 35.311 11.982 3.775 1.00 0.00 C ATOM 173 CG GLU A 12 35.347 11.676 2.277 1.00 0.00 C ATOM 174 CD GLU A 12 34.016 12.084 1.641 1.00 0.00 C ATOM 175 OE1 GLU A 12 33.082 12.341 2.380 1.00 0.00 O ATOM 176 OE2 GLU A 12 33.957 12.134 0.422 1.00 0.00 O ATOM 0 H GLU A 12 35.858 9.537 4.751 1.00 0.00 H new ATOM 0 HA GLU A 12 37.489 11.969 3.966 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.459 11.484 4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.181 13.052 3.936 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.168 12.215 1.805 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.529 10.613 2.116 1.00 0.00 H new ATOM 183 N CYS A 13 37.350 12.914 6.259 1.00 0.00 N ATOM 184 CA CYS A 13 37.415 13.324 7.691 1.00 0.00 C ATOM 185 C CYS A 13 36.339 14.372 7.990 1.00 0.00 C ATOM 186 O CYS A 13 36.170 15.326 7.258 1.00 0.00 O ATOM 187 CB CYS A 13 38.811 13.925 7.866 1.00 0.00 C ATOM 188 SG CYS A 13 40.038 12.596 7.958 1.00 0.00 S ATOM 0 H CYS A 13 37.887 13.496 5.616 1.00 0.00 H new ATOM 0 HA CYS A 13 37.242 12.488 8.369 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.040 14.588 7.031 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.847 14.530 8.772 1.00 0.00 H new ATOM 193 N LEU A 14 35.612 14.204 9.062 1.00 0.00 N ATOM 194 CA LEU A 14 34.552 15.196 9.402 1.00 0.00 C ATOM 195 C LEU A 14 34.679 15.622 10.867 1.00 0.00 C ATOM 196 O LEU A 14 34.996 14.830 11.731 1.00 0.00 O ATOM 197 CB LEU A 14 33.228 14.464 9.169 1.00 0.00 C ATOM 198 CG LEU A 14 32.751 14.688 7.731 1.00 0.00 C ATOM 199 CD1 LEU A 14 32.741 16.185 7.414 1.00 0.00 C ATOM 200 CD2 LEU A 14 33.693 13.966 6.766 1.00 0.00 C ATOM 0 H LEU A 14 35.706 13.426 9.715 1.00 0.00 H new ATOM 0 HA LEU A 14 34.626 16.101 8.799 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.355 13.398 9.357 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.476 14.824 9.871 1.00 0.00 H new ATOM 0 HG LEU A 14 31.741 14.293 7.620 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.401 16.338 6.390 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.067 16.698 8.100 1.00 0.00 H new ATOM 0 HD13 LEU A 14 33.748 16.587 7.526 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.356 14.124 5.742 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.703 14.360 6.880 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.693 12.899 6.988 1.00 0.00 H new ATOM 212 N GLN A 15 34.436 16.873 11.150 1.00 0.00 N ATOM 213 CA GLN A 15 34.544 17.356 12.556 1.00 0.00 C ATOM 214 C GLN A 15 33.354 16.868 13.385 1.00 0.00 C ATOM 215 O GLN A 15 33.414 16.805 14.597 1.00 0.00 O ATOM 216 CB GLN A 15 34.532 18.881 12.451 1.00 0.00 C ATOM 217 CG GLN A 15 35.833 19.359 11.802 1.00 0.00 C ATOM 218 CD GLN A 15 35.905 20.885 11.873 1.00 0.00 C ATOM 219 OE1 GLN A 15 34.898 21.557 11.762 1.00 0.00 O ATOM 220 NE2 GLN A 15 37.059 21.465 12.055 1.00 0.00 N ATOM 0 H GLN A 15 34.167 17.582 10.468 1.00 0.00 H new ATOM 0 HA GLN A 15 35.443 16.985 13.048 1.00 0.00 H new ATOM 0 HB2 GLN A 15 33.677 19.209 11.860 1.00 0.00 H new ATOM 0 HB3 GLN A 15 34.423 19.323 13.441 1.00 0.00 H new ATOM 0 HG2 GLN A 15 36.690 18.919 12.312 1.00 0.00 H new ATOM 0 HG3 GLN A 15 35.877 19.030 10.764 1.00 0.00 H new ATOM 0 HE21 GLN A 15 37.904 20.901 12.148 1.00 0.00 H new ATOM 0 HE22 GLN A 15 37.116 22.482 12.104 1.00 0.00 H new ATOM 229 N ARG A 16 32.269 16.527 12.745 1.00 0.00 N ATOM 230 CA ARG A 16 31.079 16.052 13.508 1.00 0.00 C ATOM 231 C ARG A 16 30.281 15.037 12.686 1.00 0.00 C ATOM 232 O ARG A 16 29.132 15.260 12.359 1.00 0.00 O ATOM 233 CB ARG A 16 30.242 17.306 13.760 1.00 0.00 C ATOM 234 CG ARG A 16 30.985 18.235 14.725 1.00 0.00 C ATOM 235 CD ARG A 16 30.016 19.298 15.250 1.00 0.00 C ATOM 236 NE ARG A 16 30.855 20.203 16.086 1.00 0.00 N ATOM 237 CZ ARG A 16 30.288 21.118 16.826 1.00 0.00 C ATOM 238 NH1 ARG A 16 29.090 21.545 16.532 1.00 0.00 N ATOM 239 NH2 ARG A 16 30.919 21.605 17.860 1.00 0.00 N ATOM 0 H ARG A 16 32.155 16.556 11.732 1.00 0.00 H new ATOM 0 HA ARG A 16 31.363 15.553 14.435 1.00 0.00 H new ATOM 0 HB2 ARG A 16 30.049 17.822 12.819 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.273 17.031 14.177 1.00 0.00 H new ATOM 0 HG2 ARG A 16 31.398 17.661 15.555 1.00 0.00 H new ATOM 0 HG3 ARG A 16 31.824 18.710 14.217 1.00 0.00 H new ATOM 0 HD2 ARG A 16 29.544 19.841 14.431 1.00 0.00 H new ATOM 0 HD3 ARG A 16 29.215 18.847 15.837 1.00 0.00 H new ATOM 0 HE ARG A 16 31.871 20.108 16.080 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.597 21.164 15.725 1.00 0.00 H new ATOM 0 HH12 ARG A 16 28.647 22.259 17.110 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.855 21.271 18.090 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.476 22.319 18.438 1.00 0.00 H new ATOM 253 N CYS A 17 30.877 13.924 12.349 1.00 0.00 N ATOM 254 CA CYS A 17 30.146 12.898 11.552 1.00 0.00 C ATOM 255 C CYS A 17 28.713 12.752 12.068 1.00 0.00 C ATOM 256 O CYS A 17 28.457 12.845 13.252 1.00 0.00 O ATOM 257 CB CYS A 17 30.919 11.597 11.770 1.00 0.00 C ATOM 258 SG CYS A 17 32.538 11.710 10.970 1.00 0.00 S ATOM 0 H CYS A 17 31.838 13.682 12.591 1.00 0.00 H new ATOM 0 HA CYS A 17 30.084 13.166 10.497 1.00 0.00 H new ATOM 0 HB2 CYS A 17 31.042 11.410 12.837 1.00 0.00 H new ATOM 0 HB3 CYS A 17 30.358 10.756 11.361 1.00 0.00 H new ATOM 263 N ILE A 18 27.776 12.520 11.191 1.00 0.00 N ATOM 264 CA ILE A 18 26.362 12.367 11.638 1.00 0.00 C ATOM 265 C ILE A 18 25.839 10.984 11.264 1.00 0.00 C ATOM 266 O ILE A 18 26.515 10.196 10.633 1.00 0.00 O ATOM 267 CB ILE A 18 25.586 13.454 10.895 1.00 0.00 C ATOM 268 CG1 ILE A 18 24.133 13.474 11.370 1.00 0.00 C ATOM 269 CG2 ILE A 18 25.628 13.180 9.391 1.00 0.00 C ATOM 270 CD1 ILE A 18 23.489 14.808 10.984 1.00 0.00 C ATOM 0 H ILE A 18 27.927 12.430 10.186 1.00 0.00 H new ATOM 0 HA ILE A 18 26.260 12.464 12.719 1.00 0.00 H new ATOM 0 HB ILE A 18 26.044 14.422 11.101 1.00 0.00 H new ATOM 0 HG12 ILE A 18 23.581 12.648 10.921 1.00 0.00 H new ATOM 0 HG13 ILE A 18 24.090 13.336 12.450 1.00 0.00 H new ATOM 0 HG21 ILE A 18 25.074 13.957 8.864 1.00 0.00 H new ATOM 0 HG22 ILE A 18 26.663 13.178 9.050 1.00 0.00 H new ATOM 0 HG23 ILE A 18 25.177 12.209 9.185 1.00 0.00 H new ATOM 0 HD11 ILE A 18 22.453 14.823 11.322 1.00 0.00 H new ATOM 0 HD12 ILE A 18 24.036 15.625 11.454 1.00 0.00 H new ATOM 0 HD13 ILE A 18 23.519 14.926 9.901 1.00 0.00 H new ATOM 282 N GLY A 19 24.637 10.689 11.652 1.00 0.00 N ATOM 283 CA GLY A 19 24.049 9.360 11.327 1.00 0.00 C ATOM 284 C GLY A 19 24.268 9.060 9.846 1.00 0.00 C ATOM 285 O GLY A 19 24.654 7.971 9.468 1.00 0.00 O ATOM 0 H GLY A 19 24.029 11.312 12.184 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.511 8.585 11.939 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.984 9.355 11.557 1.00 0.00 H new ATOM 289 N LEU A 20 24.018 10.021 9.010 1.00 0.00 N ATOM 290 CA LEU A 20 24.203 9.812 7.546 1.00 0.00 C ATOM 291 C LEU A 20 25.607 9.275 7.250 1.00 0.00 C ATOM 292 O LEU A 20 25.818 8.563 6.288 1.00 0.00 O ATOM 293 CB LEU A 20 24.019 11.196 6.925 1.00 0.00 C ATOM 294 CG LEU A 20 22.596 11.693 7.193 1.00 0.00 C ATOM 295 CD1 LEU A 20 22.436 13.104 6.623 1.00 0.00 C ATOM 296 CD2 LEU A 20 21.590 10.754 6.523 1.00 0.00 C ATOM 0 H LEU A 20 23.691 10.950 9.276 1.00 0.00 H new ATOM 0 HA LEU A 20 23.499 9.083 7.145 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.744 11.893 7.345 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.204 11.152 5.852 1.00 0.00 H new ATOM 0 HG LEU A 20 22.413 11.710 8.267 1.00 0.00 H new ATOM 0 HD11 LEU A 20 21.423 13.460 6.812 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.152 13.773 7.101 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.619 13.085 5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.577 11.109 6.715 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.770 10.735 5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.705 9.749 6.928 1.00 0.00 H new ATOM 308 N PHE A 21 26.569 9.612 8.063 1.00 0.00 N ATOM 309 CA PHE A 21 27.957 9.120 7.816 1.00 0.00 C ATOM 310 C PHE A 21 28.390 8.156 8.923 1.00 0.00 C ATOM 311 O PHE A 21 28.026 8.307 10.071 1.00 0.00 O ATOM 312 CB PHE A 21 28.832 10.375 7.833 1.00 0.00 C ATOM 313 CG PHE A 21 28.495 11.242 6.644 1.00 0.00 C ATOM 314 CD1 PHE A 21 27.411 12.125 6.708 1.00 0.00 C ATOM 315 CD2 PHE A 21 29.268 11.166 5.480 1.00 0.00 C ATOM 316 CE1 PHE A 21 27.099 12.931 5.607 1.00 0.00 C ATOM 317 CE2 PHE A 21 28.955 11.971 4.378 1.00 0.00 C ATOM 318 CZ PHE A 21 27.872 12.855 4.442 1.00 0.00 C ATOM 0 H PHE A 21 26.457 10.205 8.886 1.00 0.00 H new ATOM 0 HA PHE A 21 28.035 8.576 6.875 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.672 10.930 8.758 1.00 0.00 H new ATOM 0 HB3 PHE A 21 29.886 10.097 7.806 1.00 0.00 H new ATOM 0 HD1 PHE A 21 26.815 12.184 7.607 1.00 0.00 H new ATOM 0 HD2 PHE A 21 30.106 10.486 5.432 1.00 0.00 H new ATOM 0 HE1 PHE A 21 26.262 13.612 5.656 1.00 0.00 H new ATOM 0 HE2 PHE A 21 29.549 11.910 3.478 1.00 0.00 H new ATOM 0 HZ PHE A 21 27.633 13.478 3.593 1.00 0.00 H new ATOM 328 N HIS A 22 29.177 7.168 8.586 1.00 0.00 N ATOM 329 CA HIS A 22 29.646 6.197 9.616 1.00 0.00 C ATOM 330 C HIS A 22 31.123 6.446 9.926 1.00 0.00 C ATOM 331 O HIS A 22 31.931 6.621 9.036 1.00 0.00 O ATOM 332 CB HIS A 22 29.456 4.819 8.982 1.00 0.00 C ATOM 333 CG HIS A 22 28.002 4.612 8.655 1.00 0.00 C ATOM 334 ND1 HIS A 22 27.081 4.205 9.608 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.296 4.753 7.488 1.00 0.00 C ATOM 336 CE1 HIS A 22 25.883 4.115 9.002 1.00 0.00 C ATOM 337 NE2 HIS A 22 25.957 4.438 7.708 1.00 0.00 N ATOM 0 H HIS A 22 29.515 6.992 7.640 1.00 0.00 H new ATOM 0 HA HIS A 22 29.099 6.288 10.554 1.00 0.00 H new ATOM 0 HB2 HIS A 22 30.058 4.737 8.077 1.00 0.00 H new ATOM 0 HB3 HIS A 22 29.800 4.042 9.665 1.00 0.00 H new ATOM 0 HD2 HIS A 22 27.715 5.062 6.541 1.00 0.00 H new ATOM 0 HE1 HIS A 22 24.972 3.818 9.501 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.197 4.451 7.028 1.00 0.00 H new ATOM 345 N LYS A 23 31.484 6.473 11.179 1.00 0.00 N ATOM 346 CA LYS A 23 32.910 6.721 11.531 1.00 0.00 C ATOM 347 C LYS A 23 33.665 5.398 11.686 1.00 0.00 C ATOM 348 O LYS A 23 33.623 4.766 12.723 1.00 0.00 O ATOM 349 CB LYS A 23 32.869 7.471 12.862 1.00 0.00 C ATOM 350 CG LYS A 23 34.299 7.747 13.332 1.00 0.00 C ATOM 351 CD LYS A 23 34.265 8.546 14.635 1.00 0.00 C ATOM 352 CE LYS A 23 33.894 7.617 15.794 1.00 0.00 C ATOM 353 NZ LYS A 23 34.058 8.449 17.020 1.00 0.00 N ATOM 0 H LYS A 23 30.856 6.335 11.971 1.00 0.00 H new ATOM 0 HA LYS A 23 33.426 7.289 10.757 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.324 8.408 12.748 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.336 6.882 13.608 1.00 0.00 H new ATOM 0 HG2 LYS A 23 34.831 6.808 13.483 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.843 8.302 12.568 1.00 0.00 H new ATOM 0 HD2 LYS A 23 35.237 9.004 14.819 1.00 0.00 H new ATOM 0 HD3 LYS A 23 33.540 9.357 14.558 1.00 0.00 H new ATOM 0 HE2 LYS A 23 32.871 7.254 15.697 1.00 0.00 H new ATOM 0 HE3 LYS A 23 34.542 6.741 15.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 33.822 7.881 17.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 35.043 8.775 17.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 33.424 9.272 16.969 1.00 0.00 H new ATOM 367 N ILE A 24 34.363 4.977 10.666 1.00 0.00 N ATOM 368 CA ILE A 24 35.126 3.700 10.763 1.00 0.00 C ATOM 369 C ILE A 24 36.225 3.831 11.819 1.00 0.00 C ATOM 370 O ILE A 24 36.440 2.943 12.621 1.00 0.00 O ATOM 371 CB ILE A 24 35.736 3.491 9.375 1.00 0.00 C ATOM 372 CG1 ILE A 24 36.498 2.165 9.347 1.00 0.00 C ATOM 373 CG2 ILE A 24 36.699 4.636 9.061 1.00 0.00 C ATOM 374 CD1 ILE A 24 36.833 1.797 7.900 1.00 0.00 C ATOM 0 H ILE A 24 34.438 5.461 9.771 1.00 0.00 H new ATOM 0 HA ILE A 24 34.496 2.861 11.056 1.00 0.00 H new ATOM 0 HB ILE A 24 34.941 3.471 8.630 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.413 2.247 9.933 1.00 0.00 H new ATOM 0 HG13 ILE A 24 35.897 1.379 9.803 1.00 0.00 H new ATOM 0 HG21 ILE A 24 37.133 4.486 8.072 1.00 0.00 H new ATOM 0 HG22 ILE A 24 36.158 5.582 9.080 1.00 0.00 H new ATOM 0 HG23 ILE A 24 37.494 4.658 9.806 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.376 0.852 7.881 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.911 1.697 7.327 1.00 0.00 H new ATOM 0 HD13 ILE A 24 37.451 2.579 7.459 1.00 0.00 H new ATOM 386 N GLY A 25 36.920 4.934 11.826 1.00 0.00 N ATOM 387 CA GLY A 25 38.002 5.129 12.830 1.00 0.00 C ATOM 388 C GLY A 25 38.228 6.627 13.051 1.00 0.00 C ATOM 389 O GLY A 25 37.315 7.423 12.961 1.00 0.00 O ATOM 0 H GLY A 25 36.785 5.710 11.178 1.00 0.00 H new ATOM 0 HA2 GLY A 25 37.731 4.648 13.770 1.00 0.00 H new ATOM 0 HA3 GLY A 25 38.923 4.658 12.485 1.00 0.00 H new ATOM 393 N THR A 26 39.439 7.016 13.342 1.00 0.00 N ATOM 394 CA THR A 26 39.720 8.463 13.571 1.00 0.00 C ATOM 395 C THR A 26 40.774 8.959 12.577 1.00 0.00 C ATOM 396 O THR A 26 41.628 8.212 12.140 1.00 0.00 O ATOM 397 CB THR A 26 40.247 8.541 15.004 1.00 0.00 C ATOM 398 OG1 THR A 26 41.549 7.975 15.061 1.00 0.00 O ATOM 399 CG2 THR A 26 39.311 7.769 15.935 1.00 0.00 C ATOM 0 H THR A 26 40.245 6.397 13.431 1.00 0.00 H new ATOM 0 HA THR A 26 38.836 9.086 13.430 1.00 0.00 H new ATOM 0 HB THR A 26 40.291 9.584 15.319 1.00 0.00 H new ATOM 0 HG1 THR A 26 41.888 8.026 15.979 1.00 0.00 H new ATOM 0 HG21 THR A 26 39.687 7.825 16.957 1.00 0.00 H new ATOM 0 HG22 THR A 26 38.313 8.205 15.891 1.00 0.00 H new ATOM 0 HG23 THR A 26 39.265 6.726 15.622 1.00 0.00 H new ATOM 407 N CYS A 27 40.722 10.212 12.214 1.00 0.00 N ATOM 408 CA CYS A 27 41.720 10.747 11.245 1.00 0.00 C ATOM 409 C CYS A 27 43.058 11.006 11.944 1.00 0.00 C ATOM 410 O CYS A 27 43.272 10.601 13.069 1.00 0.00 O ATOM 411 CB CYS A 27 41.118 12.055 10.735 1.00 0.00 C ATOM 412 SG CYS A 27 39.661 11.691 9.723 1.00 0.00 S ATOM 0 H CYS A 27 40.033 10.887 12.546 1.00 0.00 H new ATOM 0 HA CYS A 27 41.920 10.047 10.434 1.00 0.00 H new ATOM 0 HB2 CYS A 27 40.841 12.693 11.575 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.855 12.603 10.148 1.00 0.00 H new ATOM 417 N ASN A 28 43.962 11.676 11.283 1.00 0.00 N ATOM 418 CA ASN A 28 45.289 11.960 11.903 1.00 0.00 C ATOM 419 C ASN A 28 45.110 12.594 13.284 1.00 0.00 C ATOM 420 O ASN A 28 45.831 12.293 14.215 1.00 0.00 O ATOM 421 CB ASN A 28 45.972 12.938 10.948 1.00 0.00 C ATOM 422 CG ASN A 28 46.515 12.176 9.738 1.00 0.00 C ATOM 423 OD1 ASN A 28 46.861 11.015 9.842 1.00 0.00 O ATOM 424 ND2 ASN A 28 46.607 12.784 8.587 1.00 0.00 N ATOM 0 H ASN A 28 43.839 12.040 10.338 1.00 0.00 H new ATOM 0 HA ASN A 28 45.876 11.053 12.048 1.00 0.00 H new ATOM 0 HB2 ASN A 28 45.263 13.700 10.623 1.00 0.00 H new ATOM 0 HB3 ASN A 28 46.784 13.455 11.460 1.00 0.00 H new ATOM 0 HD21 ASN A 28 46.969 12.285 7.774 1.00 0.00 H new ATOM 0 HD22 ASN A 28 46.317 13.758 8.500 1.00 0.00 H new ATOM 431 N PHE A 29 44.158 13.471 13.423 1.00 0.00 N ATOM 432 CA PHE A 29 43.938 14.125 14.745 1.00 0.00 C ATOM 433 C PHE A 29 42.761 15.100 14.671 1.00 0.00 C ATOM 434 O PHE A 29 42.479 15.673 13.637 1.00 0.00 O ATOM 435 CB PHE A 29 45.238 14.879 15.031 1.00 0.00 C ATOM 436 CG PHE A 29 45.060 15.754 16.248 1.00 0.00 C ATOM 437 CD1 PHE A 29 45.290 15.231 17.526 1.00 0.00 C ATOM 438 CD2 PHE A 29 44.668 17.090 16.100 1.00 0.00 C ATOM 439 CE1 PHE A 29 45.128 16.044 18.656 1.00 0.00 C ATOM 440 CE2 PHE A 29 44.505 17.902 17.227 1.00 0.00 C ATOM 441 CZ PHE A 29 44.736 17.380 18.506 1.00 0.00 C ATOM 0 H PHE A 29 43.522 13.764 12.681 1.00 0.00 H new ATOM 0 HA PHE A 29 43.700 13.403 15.526 1.00 0.00 H new ATOM 0 HB2 PHE A 29 46.051 14.172 15.195 1.00 0.00 H new ATOM 0 HB3 PHE A 29 45.514 15.488 14.170 1.00 0.00 H new ATOM 0 HD1 PHE A 29 45.592 14.201 17.641 1.00 0.00 H new ATOM 0 HD2 PHE A 29 44.491 17.494 15.114 1.00 0.00 H new ATOM 0 HE1 PHE A 29 45.305 15.640 19.642 1.00 0.00 H new ATOM 0 HE2 PHE A 29 44.201 18.932 17.111 1.00 0.00 H new ATOM 0 HZ PHE A 29 44.612 18.008 19.376 1.00 0.00 H new ATOM 451 N ARG A 30 42.076 15.294 15.766 1.00 0.00 N ATOM 452 CA ARG A 30 40.918 16.235 15.777 1.00 0.00 C ATOM 453 C ARG A 30 39.777 15.717 14.895 1.00 0.00 C ATOM 454 O ARG A 30 38.671 15.514 15.356 1.00 0.00 O ATOM 455 CB ARG A 30 41.464 17.550 15.219 1.00 0.00 C ATOM 456 CG ARG A 30 40.494 18.682 15.566 1.00 0.00 C ATOM 457 CD ARG A 30 40.992 19.994 14.957 1.00 0.00 C ATOM 458 NE ARG A 30 39.923 20.982 15.273 1.00 0.00 N ATOM 459 CZ ARG A 30 40.012 22.207 14.835 1.00 0.00 C ATOM 460 NH1 ARG A 30 40.845 22.499 13.873 1.00 0.00 N ATOM 461 NH2 ARG A 30 39.267 23.142 15.359 1.00 0.00 N ATOM 0 H ARG A 30 42.270 14.839 16.658 1.00 0.00 H new ATOM 0 HA ARG A 30 40.507 16.350 16.780 1.00 0.00 H new ATOM 0 HB2 ARG A 30 42.449 17.757 15.639 1.00 0.00 H new ATOM 0 HB3 ARG A 30 41.587 17.478 14.138 1.00 0.00 H new ATOM 0 HG2 ARG A 30 39.499 18.449 15.188 1.00 0.00 H new ATOM 0 HG3 ARG A 30 40.409 18.782 16.648 1.00 0.00 H new ATOM 0 HD2 ARG A 30 41.948 20.293 15.386 1.00 0.00 H new ATOM 0 HD3 ARG A 30 41.141 19.901 13.881 1.00 0.00 H new ATOM 0 HE ARG A 30 39.119 20.700 15.834 1.00 0.00 H new ATOM 0 HH11 ARG A 30 41.427 21.769 13.463 1.00 0.00 H new ATOM 0 HH12 ARG A 30 40.914 23.458 13.531 1.00 0.00 H new ATOM 0 HH21 ARG A 30 38.616 22.914 16.110 1.00 0.00 H new ATOM 0 HH22 ARG A 30 39.336 24.101 15.017 1.00 0.00 H new ATOM 475 N PHE A 31 40.028 15.514 13.631 1.00 0.00 N ATOM 476 CA PHE A 31 38.947 15.023 12.729 1.00 0.00 C ATOM 477 C PHE A 31 38.754 13.513 12.890 1.00 0.00 C ATOM 478 O PHE A 31 39.642 12.805 13.321 1.00 0.00 O ATOM 479 CB PHE A 31 39.425 15.358 11.315 1.00 0.00 C ATOM 480 CG PHE A 31 39.515 16.858 11.156 1.00 0.00 C ATOM 481 CD1 PHE A 31 40.697 17.529 11.497 1.00 0.00 C ATOM 482 CD2 PHE A 31 38.419 17.579 10.667 1.00 0.00 C ATOM 483 CE1 PHE A 31 40.781 18.918 11.350 1.00 0.00 C ATOM 484 CE2 PHE A 31 38.503 18.969 10.520 1.00 0.00 C ATOM 485 CZ PHE A 31 39.684 19.639 10.861 1.00 0.00 C ATOM 0 H PHE A 31 40.932 15.666 13.184 1.00 0.00 H new ATOM 0 HA PHE A 31 37.986 15.485 12.955 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.398 14.903 11.131 1.00 0.00 H new ATOM 0 HB3 PHE A 31 38.736 14.944 10.579 1.00 0.00 H new ATOM 0 HD1 PHE A 31 41.543 16.974 11.873 1.00 0.00 H new ATOM 0 HD2 PHE A 31 37.508 17.063 10.403 1.00 0.00 H new ATOM 0 HE1 PHE A 31 41.692 19.434 11.614 1.00 0.00 H new ATOM 0 HE2 PHE A 31 37.657 19.524 10.144 1.00 0.00 H new ATOM 0 HZ PHE A 31 39.749 20.711 10.747 1.00 0.00 H new ATOM 495 N LYS A 32 37.597 13.020 12.544 1.00 0.00 N ATOM 496 CA LYS A 32 37.337 11.557 12.672 1.00 0.00 C ATOM 497 C LYS A 32 37.245 10.919 11.285 1.00 0.00 C ATOM 498 O LYS A 32 36.987 11.585 10.302 1.00 0.00 O ATOM 499 CB LYS A 32 35.994 11.456 13.395 1.00 0.00 C ATOM 500 CG LYS A 32 36.123 12.049 14.800 1.00 0.00 C ATOM 501 CD LYS A 32 34.837 11.782 15.585 1.00 0.00 C ATOM 502 CE LYS A 32 33.725 12.700 15.073 1.00 0.00 C ATOM 503 NZ LYS A 32 32.481 12.187 15.714 1.00 0.00 N ATOM 0 H LYS A 32 36.818 13.568 12.177 1.00 0.00 H new ATOM 0 HA LYS A 32 38.131 11.040 13.212 1.00 0.00 H new ATOM 0 HB2 LYS A 32 35.226 11.988 12.834 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.680 10.414 13.456 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.975 11.607 15.316 1.00 0.00 H new ATOM 0 HG3 LYS A 32 36.308 13.121 14.738 1.00 0.00 H new ATOM 0 HD2 LYS A 32 34.541 10.739 15.475 1.00 0.00 H new ATOM 0 HD3 LYS A 32 35.005 11.955 16.648 1.00 0.00 H new ATOM 0 HE2 LYS A 32 33.912 13.738 15.347 1.00 0.00 H new ATOM 0 HE3 LYS A 32 33.653 12.665 13.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 31.671 12.765 15.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 32.326 11.199 15.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 32.577 12.238 16.748 1.00 0.00 H new ATOM 517 N CYS A 33 37.453 9.635 11.195 1.00 0.00 N ATOM 518 CA CYS A 33 37.378 8.961 9.868 1.00 0.00 C ATOM 519 C CYS A 33 35.938 8.547 9.559 1.00 0.00 C ATOM 520 O CYS A 33 35.350 7.751 10.262 1.00 0.00 O ATOM 521 CB CYS A 33 38.270 7.727 9.995 1.00 0.00 C ATOM 522 SG CYS A 33 38.448 6.949 8.372 1.00 0.00 S ATOM 0 H CYS A 33 37.671 9.023 11.982 1.00 0.00 H new ATOM 0 HA CYS A 33 37.700 9.617 9.059 1.00 0.00 H new ATOM 0 HB2 CYS A 33 39.248 8.009 10.385 1.00 0.00 H new ATOM 0 HB3 CYS A 33 37.836 7.022 10.704 1.00 0.00 H new ATOM 527 N CYS A 34 35.370 9.076 8.510 1.00 0.00 N ATOM 528 CA CYS A 34 33.970 8.708 8.154 1.00 0.00 C ATOM 529 C CYS A 34 33.845 8.525 6.638 1.00 0.00 C ATOM 530 O CYS A 34 34.301 9.344 5.865 1.00 0.00 O ATOM 531 CB CYS A 34 33.115 9.882 8.630 1.00 0.00 C ATOM 532 SG CYS A 34 32.951 9.810 10.430 1.00 0.00 S ATOM 0 H CYS A 34 35.815 9.747 7.884 1.00 0.00 H new ATOM 0 HA CYS A 34 33.658 7.770 8.614 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.574 10.825 8.332 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.131 9.844 8.162 1.00 0.00 H new ATOM 537 N LYS A 35 33.235 7.454 6.209 1.00 0.00 N ATOM 538 CA LYS A 35 33.089 7.219 4.744 1.00 0.00 C ATOM 539 C LYS A 35 31.615 7.297 4.338 1.00 0.00 C ATOM 540 O LYS A 35 30.742 6.818 5.035 1.00 0.00 O ATOM 541 CB LYS A 35 33.637 5.810 4.516 1.00 0.00 C ATOM 542 CG LYS A 35 35.132 5.784 4.842 1.00 0.00 C ATOM 543 CD LYS A 35 35.666 4.362 4.663 1.00 0.00 C ATOM 544 CE LYS A 35 37.159 4.332 4.995 1.00 0.00 C ATOM 545 NZ LYS A 35 37.529 2.889 4.951 1.00 0.00 N ATOM 0 H LYS A 35 32.832 6.733 6.808 1.00 0.00 H new ATOM 0 HA LYS A 35 33.618 7.964 4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 35 33.105 5.095 5.144 1.00 0.00 H new ATOM 0 HB3 LYS A 35 33.474 5.508 3.481 1.00 0.00 H new ATOM 0 HG2 LYS A 35 35.670 6.471 4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 35 35.298 6.121 5.865 1.00 0.00 H new ATOM 0 HD2 LYS A 35 35.124 3.674 5.312 1.00 0.00 H new ATOM 0 HD3 LYS A 35 35.504 4.027 3.638 1.00 0.00 H new ATOM 0 HE2 LYS A 35 37.736 4.911 4.274 1.00 0.00 H new ATOM 0 HE3 LYS A 35 37.355 4.761 5.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 38.343 2.720 5.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 36.723 2.314 5.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 37.780 2.625 3.977 1.00 0.00 H new ATOM 559 N PHE A 36 31.333 7.896 3.213 1.00 0.00 N ATOM 560 CA PHE A 36 29.917 8.007 2.758 1.00 0.00 C ATOM 561 C PHE A 36 29.671 7.076 1.568 1.00 0.00 C ATOM 562 O PHE A 36 30.521 6.902 0.717 1.00 0.00 O ATOM 563 CB PHE A 36 29.754 9.468 2.337 1.00 0.00 C ATOM 564 CG PHE A 36 28.347 9.701 1.841 1.00 0.00 C ATOM 565 CD1 PHE A 36 27.293 9.821 2.754 1.00 0.00 C ATOM 566 CD2 PHE A 36 28.096 9.800 0.466 1.00 0.00 C ATOM 567 CE1 PHE A 36 25.989 10.040 2.295 1.00 0.00 C ATOM 568 CE2 PHE A 36 26.792 10.020 0.006 1.00 0.00 C ATOM 569 CZ PHE A 36 25.738 10.139 0.920 1.00 0.00 C ATOM 0 H PHE A 36 32.023 8.314 2.588 1.00 0.00 H new ATOM 0 HA PHE A 36 29.208 7.723 3.535 1.00 0.00 H new ATOM 0 HB2 PHE A 36 29.966 10.125 3.180 1.00 0.00 H new ATOM 0 HB3 PHE A 36 30.471 9.713 1.554 1.00 0.00 H new ATOM 0 HD1 PHE A 36 27.486 9.745 3.814 1.00 0.00 H new ATOM 0 HD2 PHE A 36 28.909 9.707 -0.239 1.00 0.00 H new ATOM 0 HE1 PHE A 36 25.176 10.133 3.000 1.00 0.00 H new ATOM 0 HE2 PHE A 36 26.599 10.098 -1.054 1.00 0.00 H new ATOM 0 HZ PHE A 36 24.732 10.307 0.565 1.00 0.00 H new ATOM 579 N GLN A 37 28.514 6.476 1.501 1.00 0.00 N ATOM 580 CA GLN A 37 28.216 5.558 0.364 1.00 0.00 C ATOM 581 C GLN A 37 27.523 6.324 -0.766 1.00 0.00 C ATOM 582 O GLN A 37 26.770 7.235 -0.465 1.00 0.00 O ATOM 583 CB GLN A 37 27.282 4.497 0.944 1.00 0.00 C ATOM 584 CG GLN A 37 26.938 3.475 -0.142 1.00 0.00 C ATOM 585 CD GLN A 37 26.154 2.317 0.476 1.00 0.00 C ATOM 586 OE1 GLN A 37 26.197 2.108 1.672 1.00 0.00 O ATOM 587 NE2 GLN A 37 25.432 1.551 -0.294 1.00 0.00 N ATOM 588 OXT GLN A 37 27.756 5.984 -1.915 1.00 0.00 O ATOM 0 H GLN A 37 27.763 6.581 2.183 1.00 0.00 H new ATOM 0 HA GLN A 37 29.119 5.117 -0.058 1.00 0.00 H new ATOM 0 HB2 GLN A 37 27.758 4.000 1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 37 26.372 4.964 1.321 1.00 0.00 H new ATOM 0 HG2 GLN A 37 26.349 3.948 -0.928 1.00 0.00 H new ATOM 0 HG3 GLN A 37 27.850 3.103 -0.608 1.00 0.00 H new ATOM 0 HE21 GLN A 37 25.396 1.726 -1.298 1.00 0.00 H new ATOM 0 HE22 GLN A 37 24.904 0.777 0.108 1.00 0.00 H new