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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.996 F(o=-2.4,f=-1) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0373 USER MOD Single : A 28 ASN : amide:sc= -0.0394 K(o=-0.039,f=-1.1) USER MOD Single : A 32 LYS NZ :NH3+ -123:sc=-0.000799 (180deg=-0.404) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 45.663 3.102 7.840 1.00 0.00 N ATOM 75 CA ALA A 5 45.854 4.480 7.306 1.00 0.00 C ATOM 76 C ALA A 5 44.526 5.035 6.786 1.00 0.00 C ATOM 77 O ALA A 5 43.963 4.534 5.833 1.00 0.00 O ATOM 78 CB ALA A 5 46.854 4.323 6.159 1.00 0.00 C ATOM 0 HA ALA A 5 46.211 5.173 8.068 1.00 0.00 H new ATOM 0 HB1 ALA A 5 47.049 5.297 5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.786 3.907 6.543 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.441 3.653 5.405 1.00 0.00 H new ATOM 84 N CYS A 6 44.022 6.070 7.403 1.00 0.00 N ATOM 85 CA CYS A 6 42.732 6.657 6.940 1.00 0.00 C ATOM 86 C CYS A 6 42.883 7.200 5.518 1.00 0.00 C ATOM 87 O CYS A 6 41.917 7.370 4.801 1.00 0.00 O ATOM 88 CB CYS A 6 42.434 7.792 7.919 1.00 0.00 C ATOM 89 SG CYS A 6 40.824 8.516 7.526 1.00 0.00 S ATOM 0 H CYS A 6 44.447 6.533 8.206 1.00 0.00 H new ATOM 0 HA CYS A 6 41.928 5.921 6.918 1.00 0.00 H new ATOM 0 HB2 CYS A 6 42.436 7.415 8.942 1.00 0.00 H new ATOM 0 HB3 CYS A 6 43.212 8.553 7.859 1.00 0.00 H new ATOM 94 N TYR A 7 44.090 7.470 5.102 1.00 0.00 N ATOM 95 CA TYR A 7 44.300 7.996 3.724 1.00 0.00 C ATOM 96 C TYR A 7 44.022 6.893 2.702 1.00 0.00 C ATOM 97 O TYR A 7 43.476 7.134 1.643 1.00 0.00 O ATOM 98 CB TYR A 7 45.769 8.416 3.677 1.00 0.00 C ATOM 99 CG TYR A 7 46.132 8.823 2.268 1.00 0.00 C ATOM 100 CD1 TYR A 7 45.766 10.086 1.788 1.00 0.00 C ATOM 101 CD2 TYR A 7 46.835 7.937 1.443 1.00 0.00 C ATOM 102 CE1 TYR A 7 46.102 10.463 0.482 1.00 0.00 C ATOM 103 CE2 TYR A 7 47.171 8.314 0.137 1.00 0.00 C ATOM 104 CZ TYR A 7 46.805 9.577 -0.343 1.00 0.00 C ATOM 105 OH TYR A 7 47.136 9.948 -1.630 1.00 0.00 O ATOM 0 H TYR A 7 44.938 7.349 5.656 1.00 0.00 H new ATOM 0 HA TYR A 7 43.636 8.828 3.489 1.00 0.00 H new ATOM 0 HB2 TYR A 7 45.943 9.245 4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 7 46.404 7.593 4.004 1.00 0.00 H new ATOM 0 HD1 TYR A 7 45.224 10.770 2.425 1.00 0.00 H new ATOM 0 HD2 TYR A 7 47.118 6.963 1.814 1.00 0.00 H new ATOM 0 HE1 TYR A 7 45.819 11.437 0.111 1.00 0.00 H new ATOM 0 HE2 TYR A 7 47.713 7.630 -0.500 1.00 0.00 H new ATOM 0 HH TYR A 7 47.623 9.218 -2.066 1.00 0.00 H new ATOM 115 N ARG A 8 44.392 5.682 3.018 1.00 0.00 N ATOM 116 CA ARG A 8 44.149 4.554 2.074 1.00 0.00 C ATOM 117 C ARG A 8 42.645 4.353 1.877 1.00 0.00 C ATOM 118 O ARG A 8 42.186 4.046 0.795 1.00 0.00 O ATOM 119 CB ARG A 8 44.769 3.333 2.753 1.00 0.00 C ATOM 120 CG ARG A 8 44.625 2.113 1.843 1.00 0.00 C ATOM 121 CD ARG A 8 45.196 0.881 2.549 1.00 0.00 C ATOM 122 NE ARG A 8 44.285 0.648 3.705 1.00 0.00 N ATOM 123 CZ ARG A 8 43.213 -0.081 3.555 1.00 0.00 C ATOM 124 NH1 ARG A 8 42.044 0.490 3.458 1.00 0.00 N ATOM 125 NH2 ARG A 8 43.310 -1.381 3.503 1.00 0.00 N ATOM 0 H ARG A 8 44.853 5.425 3.891 1.00 0.00 H new ATOM 0 HA ARG A 8 44.579 4.734 1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.822 3.518 2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.278 3.147 3.708 1.00 0.00 H new ATOM 0 HG2 ARG A 8 43.576 1.951 1.597 1.00 0.00 H new ATOM 0 HG3 ARG A 8 45.150 2.283 0.903 1.00 0.00 H new ATOM 0 HD2 ARG A 8 45.218 0.018 1.883 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.220 1.054 2.881 1.00 0.00 H new ATOM 0 HE ARG A 8 44.499 1.058 4.614 1.00 0.00 H new ATOM 0 HH11 ARG A 8 41.968 1.506 3.499 1.00 0.00 H new ATOM 0 HH12 ARG A 8 41.206 -0.080 3.341 1.00 0.00 H new ATOM 0 HH21 ARG A 8 44.224 -1.828 3.580 1.00 0.00 H new ATOM 0 HH22 ARG A 8 42.472 -1.951 3.386 1.00 0.00 H new ATOM 139 N GLU A 9 41.875 4.525 2.916 1.00 0.00 N ATOM 140 CA GLU A 9 40.400 4.346 2.791 1.00 0.00 C ATOM 141 C GLU A 9 39.805 5.468 1.937 1.00 0.00 C ATOM 142 O GLU A 9 38.849 5.271 1.212 1.00 0.00 O ATOM 143 CB GLU A 9 39.867 4.424 4.222 1.00 0.00 C ATOM 144 CG GLU A 9 40.331 3.197 5.009 1.00 0.00 C ATOM 145 CD GLU A 9 39.893 3.332 6.468 1.00 0.00 C ATOM 146 OE1 GLU A 9 40.370 4.239 7.129 1.00 0.00 O ATOM 147 OE2 GLU A 9 39.086 2.525 6.901 1.00 0.00 O ATOM 0 H GLU A 9 42.203 4.782 3.847 1.00 0.00 H new ATOM 0 HA GLU A 9 40.138 3.404 2.310 1.00 0.00 H new ATOM 0 HB2 GLU A 9 40.223 5.334 4.704 1.00 0.00 H new ATOM 0 HB3 GLU A 9 38.778 4.473 4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 9 39.909 2.291 4.574 1.00 0.00 H new ATOM 0 HG3 GLU A 9 41.415 3.103 4.951 1.00 0.00 H new ATOM 154 N GLY A 10 40.363 6.645 2.018 1.00 0.00 N ATOM 155 CA GLY A 10 39.830 7.778 1.211 1.00 0.00 C ATOM 156 C GLY A 10 38.598 8.362 1.904 1.00 0.00 C ATOM 157 O GLY A 10 37.839 9.108 1.317 1.00 0.00 O ATOM 0 H GLY A 10 41.164 6.870 2.608 1.00 0.00 H new ATOM 0 HA2 GLY A 10 40.594 8.547 1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 10 39.569 7.434 0.210 1.00 0.00 H new ATOM 161 N GLY A 11 38.391 8.030 3.149 1.00 0.00 N ATOM 162 CA GLY A 11 37.206 8.567 3.878 1.00 0.00 C ATOM 163 C GLY A 11 37.376 10.074 4.082 1.00 0.00 C ATOM 164 O GLY A 11 38.463 10.606 3.983 1.00 0.00 O ATOM 0 H GLY A 11 38.991 7.410 3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.296 8.366 3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 11 37.101 8.068 4.841 1.00 0.00 H new ATOM 168 N GLU A 12 36.308 10.768 4.366 1.00 0.00 N ATOM 169 CA GLU A 12 36.411 12.242 4.574 1.00 0.00 C ATOM 170 C GLU A 12 36.383 12.573 6.068 1.00 0.00 C ATOM 171 O GLU A 12 35.642 11.986 6.831 1.00 0.00 O ATOM 172 CB GLU A 12 35.184 12.823 3.871 1.00 0.00 C ATOM 173 CG GLU A 12 35.348 14.338 3.726 1.00 0.00 C ATOM 174 CD GLU A 12 34.154 14.909 2.960 1.00 0.00 C ATOM 175 OE1 GLU A 12 33.348 14.124 2.489 1.00 0.00 O ATOM 176 OE2 GLU A 12 34.066 16.122 2.858 1.00 0.00 O ATOM 0 H GLU A 12 35.370 10.380 4.463 1.00 0.00 H new ATOM 0 HA GLU A 12 37.341 12.651 4.180 1.00 0.00 H new ATOM 0 HB2 GLU A 12 35.063 12.364 2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.284 12.597 4.442 1.00 0.00 H new ATOM 0 HG2 GLU A 12 35.419 14.803 4.709 1.00 0.00 H new ATOM 0 HG3 GLU A 12 36.274 14.565 3.199 1.00 0.00 H new ATOM 183 N CYS A 13 37.187 13.511 6.489 1.00 0.00 N ATOM 184 CA CYS A 13 37.210 13.886 7.933 1.00 0.00 C ATOM 185 C CYS A 13 36.108 14.906 8.230 1.00 0.00 C ATOM 186 O CYS A 13 35.966 15.897 7.541 1.00 0.00 O ATOM 187 CB CYS A 13 38.586 14.510 8.158 1.00 0.00 C ATOM 188 SG CYS A 13 39.852 13.217 8.117 1.00 0.00 S ATOM 0 H CYS A 13 37.830 14.035 5.895 1.00 0.00 H new ATOM 0 HA CYS A 13 37.038 13.029 8.585 1.00 0.00 H new ATOM 0 HB2 CYS A 13 38.788 15.256 7.389 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.610 15.026 9.118 1.00 0.00 H new ATOM 193 N LEU A 14 35.330 14.675 9.251 1.00 0.00 N ATOM 194 CA LEU A 14 34.240 15.635 9.589 1.00 0.00 C ATOM 195 C LEU A 14 34.377 16.105 11.040 1.00 0.00 C ATOM 196 O LEU A 14 34.609 15.321 11.939 1.00 0.00 O ATOM 197 CB LEU A 14 32.943 14.844 9.406 1.00 0.00 C ATOM 198 CG LEU A 14 32.693 14.588 7.916 1.00 0.00 C ATOM 199 CD1 LEU A 14 32.900 15.882 7.128 1.00 0.00 C ATOM 200 CD2 LEU A 14 33.665 13.521 7.409 1.00 0.00 C ATOM 0 H LEU A 14 35.401 13.864 9.866 1.00 0.00 H new ATOM 0 HA LEU A 14 34.268 16.526 8.962 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.006 13.896 9.941 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.107 15.396 9.834 1.00 0.00 H new ATOM 0 HG LEU A 14 31.669 14.242 7.778 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.721 15.696 6.069 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.204 16.641 7.485 1.00 0.00 H new ATOM 0 HD13 LEU A 14 33.922 16.233 7.267 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.486 13.340 6.349 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.689 13.865 7.550 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.513 12.596 7.966 1.00 0.00 H new ATOM 212 N GLN A 15 34.231 17.380 11.275 1.00 0.00 N ATOM 213 CA GLN A 15 34.349 17.901 12.667 1.00 0.00 C ATOM 214 C GLN A 15 33.248 17.304 13.547 1.00 0.00 C ATOM 215 O GLN A 15 33.425 17.110 14.734 1.00 0.00 O ATOM 216 CB GLN A 15 34.173 19.413 12.537 1.00 0.00 C ATOM 217 CG GLN A 15 34.420 20.074 13.895 1.00 0.00 C ATOM 218 CD GLN A 15 35.873 19.848 14.313 1.00 0.00 C ATOM 219 OE1 GLN A 15 36.820 20.539 13.739 1.00 0.00 O flip ATOM 220 NE2 GLN A 15 36.152 19.035 15.172 1.00 0.00 N flip ATOM 0 H GLN A 15 34.035 18.084 10.563 1.00 0.00 H new ATOM 0 HA GLN A 15 35.301 17.640 13.129 1.00 0.00 H new ATOM 0 HB2 GLN A 15 34.868 19.808 11.796 1.00 0.00 H new ATOM 0 HB3 GLN A 15 33.167 19.644 12.186 1.00 0.00 H new ATOM 0 HG2 GLN A 15 34.209 21.142 13.836 1.00 0.00 H new ATOM 0 HG3 GLN A 15 33.746 19.657 14.643 1.00 0.00 H new ATOM 0 HE21 GLN A 15 35.413 18.494 15.622 1.00 0.00 H new ATOM 0 HE22 GLN A 15 37.125 18.893 15.443 1.00 0.00 H new ATOM 229 N ARG A 16 32.115 17.008 12.972 1.00 0.00 N ATOM 230 CA ARG A 16 31.002 16.418 13.771 1.00 0.00 C ATOM 231 C ARG A 16 30.303 15.325 12.957 1.00 0.00 C ATOM 232 O ARG A 16 29.119 15.400 12.691 1.00 0.00 O ATOM 233 CB ARG A 16 30.045 17.581 14.046 1.00 0.00 C ATOM 234 CG ARG A 16 30.712 18.582 14.992 1.00 0.00 C ATOM 235 CD ARG A 16 29.664 19.572 15.511 1.00 0.00 C ATOM 236 NE ARG A 16 29.111 20.216 14.287 1.00 0.00 N ATOM 237 CZ ARG A 16 28.205 21.150 14.391 1.00 0.00 C ATOM 238 NH1 ARG A 16 27.587 21.339 15.525 1.00 0.00 N ATOM 239 NH2 ARG A 16 27.916 21.897 13.359 1.00 0.00 N ATOM 0 H ARG A 16 31.911 17.149 11.983 1.00 0.00 H new ATOM 0 HA ARG A 16 31.351 15.958 14.695 1.00 0.00 H new ATOM 0 HB2 ARG A 16 29.776 18.073 13.111 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.121 17.208 14.488 1.00 0.00 H new ATOM 0 HG2 ARG A 16 31.176 18.056 15.827 1.00 0.00 H new ATOM 0 HG3 ARG A 16 31.506 19.117 14.471 1.00 0.00 H new ATOM 0 HD2 ARG A 16 28.884 19.062 16.077 1.00 0.00 H new ATOM 0 HD3 ARG A 16 30.112 20.309 16.178 1.00 0.00 H new ATOM 0 HE ARG A 16 29.441 19.927 13.366 1.00 0.00 H new ATOM 0 HH11 ARG A 16 27.812 20.756 16.332 1.00 0.00 H new ATOM 0 HH12 ARG A 16 26.879 22.069 15.605 1.00 0.00 H new ATOM 0 HH21 ARG A 16 28.398 21.750 12.472 1.00 0.00 H new ATOM 0 HH22 ARG A 16 27.208 22.627 13.440 1.00 0.00 H new ATOM 253 N CYS A 17 31.030 14.316 12.554 1.00 0.00 N ATOM 254 CA CYS A 17 30.415 13.218 11.751 1.00 0.00 C ATOM 255 C CYS A 17 29.021 12.876 12.284 1.00 0.00 C ATOM 256 O CYS A 17 28.801 12.809 13.477 1.00 0.00 O ATOM 257 CB CYS A 17 31.360 12.027 11.916 1.00 0.00 C ATOM 258 SG CYS A 17 31.066 10.835 10.585 1.00 0.00 S ATOM 0 H CYS A 17 32.025 14.205 12.747 1.00 0.00 H new ATOM 0 HA CYS A 17 30.289 13.499 10.705 1.00 0.00 H new ATOM 0 HB2 CYS A 17 32.396 12.365 11.894 1.00 0.00 H new ATOM 0 HB3 CYS A 17 31.200 11.554 12.885 1.00 0.00 H new ATOM 263 N ILE A 18 28.079 12.664 11.407 1.00 0.00 N ATOM 264 CA ILE A 18 26.697 12.332 11.858 1.00 0.00 C ATOM 265 C ILE A 18 26.327 10.905 11.446 1.00 0.00 C ATOM 266 O ILE A 18 27.105 10.204 10.829 1.00 0.00 O ATOM 267 CB ILE A 18 25.801 13.348 11.150 1.00 0.00 C ATOM 268 CG1 ILE A 18 25.922 13.170 9.636 1.00 0.00 C ATOM 269 CG2 ILE A 18 26.238 14.763 11.533 1.00 0.00 C ATOM 270 CD1 ILE A 18 24.838 13.993 8.936 1.00 0.00 C ATOM 0 H ILE A 18 28.206 12.706 10.396 1.00 0.00 H new ATOM 0 HA ILE A 18 26.593 12.379 12.942 1.00 0.00 H new ATOM 0 HB ILE A 18 24.765 13.191 11.451 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.909 13.488 9.300 1.00 0.00 H new ATOM 0 HG13 ILE A 18 25.820 12.117 9.374 1.00 0.00 H new ATOM 0 HG21 ILE A 18 25.600 15.490 11.029 1.00 0.00 H new ATOM 0 HG22 ILE A 18 26.152 14.891 12.612 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.274 14.918 11.231 1.00 0.00 H new ATOM 0 HD11 ILE A 18 24.925 13.866 7.857 1.00 0.00 H new ATOM 0 HD12 ILE A 18 23.855 13.654 9.264 1.00 0.00 H new ATOM 0 HD13 ILE A 18 24.961 15.046 9.188 1.00 0.00 H new ATOM 282 N GLY A 19 25.144 10.470 11.783 1.00 0.00 N ATOM 283 CA GLY A 19 24.722 9.088 11.412 1.00 0.00 C ATOM 284 C GLY A 19 24.880 8.893 9.906 1.00 0.00 C ATOM 285 O GLY A 19 25.446 7.920 9.451 1.00 0.00 O ATOM 0 H GLY A 19 24.451 11.011 12.299 1.00 0.00 H new ATOM 0 HA2 GLY A 19 25.325 8.356 11.949 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.685 8.923 11.704 1.00 0.00 H new ATOM 289 N LEU A 20 24.380 9.815 9.135 1.00 0.00 N ATOM 290 CA LEU A 20 24.490 9.698 7.651 1.00 0.00 C ATOM 291 C LEU A 20 25.873 9.175 7.257 1.00 0.00 C ATOM 292 O LEU A 20 26.008 8.344 6.382 1.00 0.00 O ATOM 293 CB LEU A 20 24.288 11.120 7.131 1.00 0.00 C ATOM 294 CG LEU A 20 24.221 11.102 5.604 1.00 0.00 C ATOM 295 CD1 LEU A 20 23.263 10.000 5.145 1.00 0.00 C ATOM 296 CD2 LEU A 20 23.720 12.457 5.103 1.00 0.00 C ATOM 0 H LEU A 20 23.897 10.650 9.468 1.00 0.00 H new ATOM 0 HA LEU A 20 23.761 9.001 7.237 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.370 11.541 7.541 1.00 0.00 H new ATOM 0 HB3 LEU A 20 25.107 11.759 7.462 1.00 0.00 H new ATOM 0 HG LEU A 20 25.214 10.908 5.199 1.00 0.00 H new ATOM 0 HD11 LEU A 20 23.216 9.989 4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.621 9.035 5.503 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.269 10.191 5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 20 23.671 12.447 4.014 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.727 12.651 5.509 1.00 0.00 H new ATOM 0 HD23 LEU A 20 24.404 13.241 5.428 1.00 0.00 H new ATOM 308 N PHE A 21 26.897 9.657 7.899 1.00 0.00 N ATOM 309 CA PHE A 21 28.273 9.189 7.566 1.00 0.00 C ATOM 310 C PHE A 21 28.719 8.115 8.559 1.00 0.00 C ATOM 311 O PHE A 21 28.509 8.232 9.751 1.00 0.00 O ATOM 312 CB PHE A 21 29.151 10.433 7.689 1.00 0.00 C ATOM 313 CG PHE A 21 28.816 11.397 6.577 1.00 0.00 C ATOM 314 CD1 PHE A 21 29.390 11.233 5.310 1.00 0.00 C ATOM 315 CD2 PHE A 21 27.930 12.454 6.811 1.00 0.00 C ATOM 316 CE1 PHE A 21 29.079 12.127 4.279 1.00 0.00 C ATOM 317 CE2 PHE A 21 27.619 13.349 5.780 1.00 0.00 C ATOM 318 CZ PHE A 21 28.194 13.186 4.514 1.00 0.00 C ATOM 0 H PHE A 21 26.843 10.355 8.641 1.00 0.00 H new ATOM 0 HA PHE A 21 28.332 8.745 6.572 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.993 10.909 8.657 1.00 0.00 H new ATOM 0 HB3 PHE A 21 30.204 10.155 7.639 1.00 0.00 H new ATOM 0 HD1 PHE A 21 30.073 10.416 5.128 1.00 0.00 H new ATOM 0 HD2 PHE A 21 27.486 12.580 7.787 1.00 0.00 H new ATOM 0 HE1 PHE A 21 29.522 12.000 3.302 1.00 0.00 H new ATOM 0 HE2 PHE A 21 26.935 14.165 5.961 1.00 0.00 H new ATOM 0 HZ PHE A 21 27.955 13.877 3.719 1.00 0.00 H new ATOM 328 N HIS A 22 29.334 7.069 8.081 1.00 0.00 N ATOM 329 CA HIS A 22 29.793 5.991 9.001 1.00 0.00 C ATOM 330 C HIS A 22 31.277 6.177 9.325 1.00 0.00 C ATOM 331 O HIS A 22 32.107 6.286 8.443 1.00 0.00 O ATOM 332 CB HIS A 22 29.561 4.690 8.233 1.00 0.00 C ATOM 333 CG HIS A 22 28.085 4.503 8.007 1.00 0.00 C ATOM 334 ND1 HIS A 22 27.469 4.859 6.816 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.088 4.006 8.810 1.00 0.00 C ATOM 336 CE1 HIS A 22 26.159 4.574 6.937 1.00 0.00 C ATOM 337 NE2 HIS A 22 25.873 4.053 8.133 1.00 0.00 N ATOM 0 H HIS A 22 29.538 6.914 7.094 1.00 0.00 H new ATOM 0 HA HIS A 22 29.259 5.997 9.951 1.00 0.00 H new ATOM 0 HB2 HIS A 22 30.086 4.719 7.278 1.00 0.00 H new ATOM 0 HB3 HIS A 22 29.965 3.847 8.793 1.00 0.00 H new ATOM 0 HD2 HIS A 22 27.226 3.635 9.815 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.428 4.746 6.161 1.00 0.00 H new ATOM 0 HE2 HIS A 22 24.960 3.754 8.476 1.00 0.00 H new ATOM 345 N LYS A 23 31.617 6.227 10.584 1.00 0.00 N ATOM 346 CA LYS A 23 33.046 6.419 10.966 1.00 0.00 C ATOM 347 C LYS A 23 33.864 5.161 10.658 1.00 0.00 C ATOM 348 O LYS A 23 33.526 4.070 11.074 1.00 0.00 O ATOM 349 CB LYS A 23 33.020 6.681 12.472 1.00 0.00 C ATOM 350 CG LYS A 23 34.451 6.875 12.978 1.00 0.00 C ATOM 351 CD LYS A 23 34.438 7.034 14.498 1.00 0.00 C ATOM 352 CE LYS A 23 35.864 7.296 14.994 1.00 0.00 C ATOM 353 NZ LYS A 23 35.752 7.369 16.480 1.00 0.00 N ATOM 0 H LYS A 23 30.967 6.143 11.366 1.00 0.00 H new ATOM 0 HA LYS A 23 33.509 7.236 10.412 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.423 7.567 12.688 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.549 5.845 12.990 1.00 0.00 H new ATOM 0 HG2 LYS A 23 35.066 6.020 12.697 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.896 7.755 12.514 1.00 0.00 H new ATOM 0 HD2 LYS A 23 33.785 7.859 14.783 1.00 0.00 H new ATOM 0 HD3 LYS A 23 34.038 6.134 14.966 1.00 0.00 H new ATOM 0 HE2 LYS A 23 36.540 6.498 14.688 1.00 0.00 H new ATOM 0 HE3 LYS A 23 36.260 8.224 14.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 36.691 7.547 16.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 35.108 8.142 16.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 35.379 6.469 16.845 1.00 0.00 H new ATOM 367 N ILE A 24 34.943 5.309 9.940 1.00 0.00 N ATOM 368 CA ILE A 24 35.792 4.129 9.611 1.00 0.00 C ATOM 369 C ILE A 24 37.043 4.130 10.493 1.00 0.00 C ATOM 370 O ILE A 24 37.763 3.156 10.575 1.00 0.00 O ATOM 371 CB ILE A 24 36.174 4.311 8.142 1.00 0.00 C ATOM 372 CG1 ILE A 24 36.953 5.618 7.974 1.00 0.00 C ATOM 373 CG2 ILE A 24 34.905 4.361 7.287 1.00 0.00 C ATOM 374 CD1 ILE A 24 37.546 5.683 6.565 1.00 0.00 C ATOM 0 H ILE A 24 35.274 6.198 9.566 1.00 0.00 H new ATOM 0 HA ILE A 24 35.276 3.184 9.781 1.00 0.00 H new ATOM 0 HB ILE A 24 36.795 3.474 7.823 1.00 0.00 H new ATOM 0 HG12 ILE A 24 36.294 6.470 8.142 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.748 5.678 8.717 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.177 4.491 6.239 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.350 3.430 7.405 1.00 0.00 H new ATOM 0 HG23 ILE A 24 34.284 5.197 7.607 1.00 0.00 H new ATOM 0 HD11 ILE A 24 38.100 6.614 6.446 1.00 0.00 H new ATOM 0 HD12 ILE A 24 38.218 4.838 6.414 1.00 0.00 H new ATOM 0 HD13 ILE A 24 36.742 5.643 5.830 1.00 0.00 H new ATOM 386 N GLY A 25 37.302 5.227 11.149 1.00 0.00 N ATOM 387 CA GLY A 25 38.501 5.312 12.029 1.00 0.00 C ATOM 388 C GLY A 25 38.639 6.745 12.544 1.00 0.00 C ATOM 389 O GLY A 25 37.672 7.371 12.930 1.00 0.00 O ATOM 0 H GLY A 25 36.732 6.072 11.113 1.00 0.00 H new ATOM 0 HA2 GLY A 25 38.405 4.619 12.865 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.395 5.023 11.477 1.00 0.00 H new ATOM 393 N THR A 26 39.831 7.275 12.550 1.00 0.00 N ATOM 394 CA THR A 26 40.018 8.671 13.037 1.00 0.00 C ATOM 395 C THR A 26 40.991 9.422 12.128 1.00 0.00 C ATOM 396 O THR A 26 41.799 8.830 11.440 1.00 0.00 O ATOM 397 CB THR A 26 40.606 8.534 14.439 1.00 0.00 C ATOM 398 OG1 THR A 26 39.969 7.463 15.120 1.00 0.00 O ATOM 399 CG2 THR A 26 40.392 9.837 15.214 1.00 0.00 C ATOM 0 H THR A 26 40.681 6.804 12.240 1.00 0.00 H new ATOM 0 HA THR A 26 39.082 9.230 13.040 1.00 0.00 H new ATOM 0 HB THR A 26 41.674 8.329 14.365 1.00 0.00 H new ATOM 0 HG1 THR A 26 40.349 7.375 16.019 1.00 0.00 H new ATOM 0 HG21 THR A 26 40.812 9.738 16.215 1.00 0.00 H new ATOM 0 HG22 THR A 26 40.887 10.656 14.692 1.00 0.00 H new ATOM 0 HG23 THR A 26 39.325 10.046 15.288 1.00 0.00 H new ATOM 407 N CYS A 27 40.925 10.722 12.130 1.00 0.00 N ATOM 408 CA CYS A 27 41.849 11.519 11.275 1.00 0.00 C ATOM 409 C CYS A 27 43.082 11.921 12.079 1.00 0.00 C ATOM 410 O CYS A 27 43.387 11.335 13.099 1.00 0.00 O ATOM 411 CB CYS A 27 41.047 12.755 10.861 1.00 0.00 C ATOM 412 SG CYS A 27 39.621 12.243 9.872 1.00 0.00 S ATOM 0 H CYS A 27 40.270 11.270 12.688 1.00 0.00 H new ATOM 0 HA CYS A 27 42.200 10.959 10.408 1.00 0.00 H new ATOM 0 HB2 CYS A 27 40.714 13.299 11.745 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.676 13.435 10.287 1.00 0.00 H new ATOM 417 N ASN A 28 43.793 12.911 11.625 1.00 0.00 N ATOM 418 CA ASN A 28 45.012 13.356 12.361 1.00 0.00 C ATOM 419 C ASN A 28 44.748 13.354 13.867 1.00 0.00 C ATOM 420 O ASN A 28 45.539 12.859 14.644 1.00 0.00 O ATOM 421 CB ASN A 28 45.286 14.776 11.864 1.00 0.00 C ATOM 422 CG ASN A 28 46.651 15.239 12.377 1.00 0.00 C ATOM 423 OD1 ASN A 28 47.578 14.457 12.461 1.00 0.00 O ATOM 424 ND2 ASN A 28 46.816 16.485 12.728 1.00 0.00 N ATOM 0 H ASN A 28 43.585 13.434 10.775 1.00 0.00 H new ATOM 0 HA ASN A 28 45.862 12.696 12.186 1.00 0.00 H new ATOM 0 HB2 ASN A 28 45.267 14.802 10.774 1.00 0.00 H new ATOM 0 HB3 ASN A 28 44.506 15.452 12.213 1.00 0.00 H new ATOM 0 HD21 ASN A 28 47.722 16.802 13.072 1.00 0.00 H new ATOM 0 HD22 ASN A 28 46.039 17.142 12.658 1.00 0.00 H new ATOM 431 N PHE A 29 43.637 13.897 14.282 1.00 0.00 N ATOM 432 CA PHE A 29 43.317 13.921 15.741 1.00 0.00 C ATOM 433 C PHE A 29 41.981 14.628 15.994 1.00 0.00 C ATOM 434 O PHE A 29 41.039 14.039 16.485 1.00 0.00 O ATOM 435 CB PHE A 29 44.458 14.708 16.386 1.00 0.00 C ATOM 436 CG PHE A 29 44.184 14.863 17.861 1.00 0.00 C ATOM 437 CD1 PHE A 29 44.416 13.792 18.732 1.00 0.00 C ATOM 438 CD2 PHE A 29 43.697 16.077 18.360 1.00 0.00 C ATOM 439 CE1 PHE A 29 44.161 13.934 20.101 1.00 0.00 C ATOM 440 CE2 PHE A 29 43.441 16.219 19.728 1.00 0.00 C ATOM 441 CZ PHE A 29 43.674 15.148 20.600 1.00 0.00 C ATOM 0 H PHE A 29 42.937 14.325 13.677 1.00 0.00 H new ATOM 0 HA PHE A 29 43.224 12.915 16.149 1.00 0.00 H new ATOM 0 HB2 PHE A 29 45.405 14.190 16.233 1.00 0.00 H new ATOM 0 HB3 PHE A 29 44.551 15.687 15.917 1.00 0.00 H new ATOM 0 HD1 PHE A 29 44.792 12.855 18.347 1.00 0.00 H new ATOM 0 HD2 PHE A 29 43.519 16.904 17.689 1.00 0.00 H new ATOM 0 HE1 PHE A 29 44.340 13.107 20.772 1.00 0.00 H new ATOM 0 HE2 PHE A 29 43.063 17.155 20.112 1.00 0.00 H new ATOM 0 HZ PHE A 29 43.478 15.259 21.656 1.00 0.00 H new ATOM 451 N ARG A 30 41.901 15.891 15.677 1.00 0.00 N ATOM 452 CA ARG A 30 40.636 16.649 15.914 1.00 0.00 C ATOM 453 C ARG A 30 39.474 16.065 15.102 1.00 0.00 C ATOM 454 O ARG A 30 38.360 15.980 15.577 1.00 0.00 O ATOM 455 CB ARG A 30 40.943 18.071 15.446 1.00 0.00 C ATOM 456 CG ARG A 30 41.798 18.783 16.494 1.00 0.00 C ATOM 457 CD ARG A 30 42.105 20.204 16.017 1.00 0.00 C ATOM 458 NE ARG A 30 43.071 20.030 14.896 1.00 0.00 N ATOM 459 CZ ARG A 30 43.385 21.048 14.142 1.00 0.00 C ATOM 460 NH1 ARG A 30 43.108 21.026 12.867 1.00 0.00 N ATOM 461 NH2 ARG A 30 43.979 22.087 14.663 1.00 0.00 N ATOM 0 H ARG A 30 42.659 16.434 15.263 1.00 0.00 H new ATOM 0 HA ARG A 30 40.331 16.605 16.960 1.00 0.00 H new ATOM 0 HB2 ARG A 30 41.468 18.045 14.491 1.00 0.00 H new ATOM 0 HB3 ARG A 30 40.015 18.620 15.285 1.00 0.00 H new ATOM 0 HG2 ARG A 30 41.273 18.813 17.449 1.00 0.00 H new ATOM 0 HG3 ARG A 30 42.725 18.234 16.657 1.00 0.00 H new ATOM 0 HD2 ARG A 30 41.201 20.713 15.684 1.00 0.00 H new ATOM 0 HD3 ARG A 30 42.533 20.806 16.818 1.00 0.00 H new ATOM 0 HE ARG A 30 43.487 19.116 14.718 1.00 0.00 H new ATOM 0 HH11 ARG A 30 42.646 20.213 12.459 1.00 0.00 H new ATOM 0 HH12 ARG A 30 43.353 21.822 12.278 1.00 0.00 H new ATOM 0 HH21 ARG A 30 44.198 22.103 15.659 1.00 0.00 H new ATOM 0 HH22 ARG A 30 44.225 22.883 14.074 1.00 0.00 H new ATOM 475 N PHE A 31 39.714 15.687 13.877 1.00 0.00 N ATOM 476 CA PHE A 31 38.605 15.138 13.042 1.00 0.00 C ATOM 477 C PHE A 31 38.582 13.608 13.076 1.00 0.00 C ATOM 478 O PHE A 31 39.537 12.966 13.464 1.00 0.00 O ATOM 479 CB PHE A 31 38.902 15.625 11.625 1.00 0.00 C ATOM 480 CG PHE A 31 38.845 17.132 11.587 1.00 0.00 C ATOM 481 CD1 PHE A 31 39.997 17.882 11.850 1.00 0.00 C ATOM 482 CD2 PHE A 31 37.641 17.780 11.287 1.00 0.00 C ATOM 483 CE1 PHE A 31 39.946 19.280 11.813 1.00 0.00 C ATOM 484 CE2 PHE A 31 37.589 19.177 11.249 1.00 0.00 C ATOM 485 CZ PHE A 31 38.742 19.928 11.512 1.00 0.00 C ATOM 0 H PHE A 31 40.624 15.733 13.419 1.00 0.00 H new ATOM 0 HA PHE A 31 37.632 15.468 13.407 1.00 0.00 H new ATOM 0 HB2 PHE A 31 39.887 15.280 11.310 1.00 0.00 H new ATOM 0 HB3 PHE A 31 38.178 15.206 10.926 1.00 0.00 H new ATOM 0 HD1 PHE A 31 40.926 17.382 12.082 1.00 0.00 H new ATOM 0 HD2 PHE A 31 36.752 17.201 11.085 1.00 0.00 H new ATOM 0 HE1 PHE A 31 40.835 19.859 12.017 1.00 0.00 H new ATOM 0 HE2 PHE A 31 36.660 19.677 11.017 1.00 0.00 H new ATOM 0 HZ PHE A 31 38.702 21.007 11.483 1.00 0.00 H new ATOM 495 N LYS A 32 37.491 13.027 12.655 1.00 0.00 N ATOM 496 CA LYS A 32 37.385 11.541 12.635 1.00 0.00 C ATOM 497 C LYS A 32 37.227 11.064 11.189 1.00 0.00 C ATOM 498 O LYS A 32 36.865 11.826 10.315 1.00 0.00 O ATOM 499 CB LYS A 32 36.132 11.222 13.450 1.00 0.00 C ATOM 500 CG LYS A 32 36.356 11.621 14.910 1.00 0.00 C ATOM 501 CD LYS A 32 35.168 11.154 15.754 1.00 0.00 C ATOM 502 CE LYS A 32 35.359 11.611 17.200 1.00 0.00 C ATOM 503 NZ LYS A 32 35.029 13.064 17.187 1.00 0.00 N ATOM 0 H LYS A 32 36.664 13.522 12.322 1.00 0.00 H new ATOM 0 HA LYS A 32 38.266 11.048 13.046 1.00 0.00 H new ATOM 0 HB2 LYS A 32 35.275 11.758 13.043 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.904 10.158 13.384 1.00 0.00 H new ATOM 0 HG2 LYS A 32 37.278 11.175 15.283 1.00 0.00 H new ATOM 0 HG3 LYS A 32 36.470 12.702 14.989 1.00 0.00 H new ATOM 0 HD2 LYS A 32 34.240 11.561 15.352 1.00 0.00 H new ATOM 0 HD3 LYS A 32 35.083 10.068 15.713 1.00 0.00 H new ATOM 0 HE2 LYS A 32 34.705 11.063 17.878 1.00 0.00 H new ATOM 0 HE3 LYS A 32 36.382 11.441 17.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.839 13.607 17.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 34.817 13.363 16.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 34.200 13.237 17.791 1.00 0.00 H new ATOM 517 N CYS A 33 37.502 9.820 10.921 1.00 0.00 N ATOM 518 CA CYS A 33 37.373 9.322 9.521 1.00 0.00 C ATOM 519 C CYS A 33 35.979 8.732 9.283 1.00 0.00 C ATOM 520 O CYS A 33 35.560 7.807 9.951 1.00 0.00 O ATOM 521 CB CYS A 33 38.450 8.248 9.382 1.00 0.00 C ATOM 522 SG CYS A 33 40.074 9.045 9.321 1.00 0.00 S ATOM 0 H CYS A 33 37.809 9.128 11.605 1.00 0.00 H new ATOM 0 HA CYS A 33 37.498 10.120 8.789 1.00 0.00 H new ATOM 0 HB2 CYS A 33 38.402 7.556 10.223 1.00 0.00 H new ATOM 0 HB3 CYS A 33 38.284 7.663 8.477 1.00 0.00 H new ATOM 527 N CYS A 34 35.261 9.265 8.331 1.00 0.00 N ATOM 528 CA CYS A 34 33.896 8.745 8.035 1.00 0.00 C ATOM 529 C CYS A 34 33.773 8.426 6.542 1.00 0.00 C ATOM 530 O CYS A 34 34.216 9.182 5.699 1.00 0.00 O ATOM 531 CB CYS A 34 32.947 9.880 8.419 1.00 0.00 C ATOM 532 SG CYS A 34 32.885 10.036 10.222 1.00 0.00 S ATOM 0 H CYS A 34 35.563 10.042 7.743 1.00 0.00 H new ATOM 0 HA CYS A 34 33.673 7.828 8.580 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.285 10.816 7.974 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.950 9.682 8.026 1.00 0.00 H new ATOM 537 N LYS A 35 33.180 7.314 6.206 1.00 0.00 N ATOM 538 CA LYS A 35 33.039 6.956 4.765 1.00 0.00 C ATOM 539 C LYS A 35 31.561 6.925 4.364 1.00 0.00 C ATOM 540 O LYS A 35 30.732 6.363 5.052 1.00 0.00 O ATOM 541 CB LYS A 35 33.657 5.563 4.639 1.00 0.00 C ATOM 542 CG LYS A 35 33.596 5.112 3.178 1.00 0.00 C ATOM 543 CD LYS A 35 34.454 3.859 2.996 1.00 0.00 C ATOM 544 CE LYS A 35 34.253 3.305 1.583 1.00 0.00 C ATOM 545 NZ LYS A 35 35.012 2.023 1.568 1.00 0.00 N ATOM 0 H LYS A 35 32.788 6.640 6.863 1.00 0.00 H new ATOM 0 HA LYS A 35 33.528 7.680 4.113 1.00 0.00 H new ATOM 0 HB2 LYS A 35 34.691 5.579 4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 35 33.121 4.856 5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 35 32.565 4.904 2.893 1.00 0.00 H new ATOM 0 HG3 LYS A 35 33.953 5.908 2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 35 35.505 4.098 3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 35 34.180 3.107 3.736 1.00 0.00 H new ATOM 0 HE2 LYS A 35 33.197 3.142 1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 35 34.629 3.997 0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 34.925 1.579 0.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 36.015 2.211 1.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 34.627 1.383 2.292 1.00 0.00 H new ATOM 559 N PHE A 36 31.228 7.525 3.253 1.00 0.00 N ATOM 560 CA PHE A 36 29.805 7.531 2.805 1.00 0.00 C ATOM 561 C PHE A 36 29.588 6.462 1.730 1.00 0.00 C ATOM 562 O PHE A 36 30.432 6.239 0.883 1.00 0.00 O ATOM 563 CB PHE A 36 29.579 8.926 2.221 1.00 0.00 C ATOM 564 CG PHE A 36 28.206 8.995 1.596 1.00 0.00 C ATOM 565 CD1 PHE A 36 27.071 9.079 2.411 1.00 0.00 C ATOM 566 CD2 PHE A 36 28.068 8.972 0.202 1.00 0.00 C ATOM 567 CE1 PHE A 36 25.797 9.141 1.834 1.00 0.00 C ATOM 568 CE2 PHE A 36 26.793 9.035 -0.375 1.00 0.00 C ATOM 569 CZ PHE A 36 25.658 9.119 0.440 1.00 0.00 C ATOM 0 H PHE A 36 31.879 8.011 2.636 1.00 0.00 H new ATOM 0 HA PHE A 36 29.114 7.312 3.620 1.00 0.00 H new ATOM 0 HB2 PHE A 36 29.672 9.679 3.004 1.00 0.00 H new ATOM 0 HB3 PHE A 36 30.342 9.147 1.474 1.00 0.00 H new ATOM 0 HD1 PHE A 36 27.178 9.096 3.486 1.00 0.00 H new ATOM 0 HD2 PHE A 36 28.943 8.906 -0.427 1.00 0.00 H new ATOM 0 HE1 PHE A 36 24.922 9.206 2.463 1.00 0.00 H new ATOM 0 HE2 PHE A 36 26.686 9.019 -1.450 1.00 0.00 H new ATOM 0 HZ PHE A 36 24.675 9.167 -0.006 1.00 0.00 H new ATOM 579 N GLN A 37 28.463 5.800 1.753 1.00 0.00 N ATOM 580 CA GLN A 37 28.197 4.750 0.727 1.00 0.00 C ATOM 581 C GLN A 37 28.150 5.377 -0.670 1.00 0.00 C ATOM 582 O GLN A 37 27.083 5.818 -1.064 1.00 0.00 O ATOM 583 CB GLN A 37 26.833 4.166 1.099 1.00 0.00 C ATOM 584 CG GLN A 37 26.953 3.369 2.401 1.00 0.00 C ATOM 585 CD GLN A 37 25.568 2.871 2.823 1.00 0.00 C ATOM 586 OE1 GLN A 37 24.719 2.626 1.990 1.00 0.00 O ATOM 587 NE2 GLN A 37 25.302 2.711 4.091 1.00 0.00 N ATOM 588 OXT GLN A 37 29.183 5.406 -1.320 1.00 0.00 O ATOM 0 H GLN A 37 27.718 5.940 2.436 1.00 0.00 H new ATOM 0 HA GLN A 37 28.974 3.986 0.707 1.00 0.00 H new ATOM 0 HB2 GLN A 37 26.103 4.967 1.217 1.00 0.00 H new ATOM 0 HB3 GLN A 37 26.472 3.521 0.298 1.00 0.00 H new ATOM 0 HG2 GLN A 37 27.628 2.525 2.262 1.00 0.00 H new ATOM 0 HG3 GLN A 37 27.381 3.994 3.185 1.00 0.00 H new ATOM 0 HE21 GLN A 37 26.014 2.916 4.791 1.00 0.00 H new ATOM 0 HE22 GLN A 37 24.382 2.380 4.381 1.00 0.00 H new