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=-0.00338 K(o=-0.0034,f=-1.1) USER MOD Single : A 22 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.17) 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= -0.0427 K(o=-0.043,f=-1.9!) USER MOD Single : A 32 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000581) 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=-1.2) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 45.692 4.891 8.579 1.00 0.00 N ATOM 75 CA ALA A 5 45.689 5.992 7.572 1.00 0.00 C ATOM 76 C ALA A 5 44.291 6.160 6.975 1.00 0.00 C ATOM 77 O ALA A 5 43.884 5.424 6.098 1.00 0.00 O ATOM 78 CB ALA A 5 46.680 5.553 6.495 1.00 0.00 C ATOM 0 HA ALA A 5 45.965 6.950 8.012 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.733 6.314 5.717 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.666 5.420 6.940 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.349 4.611 6.059 1.00 0.00 H new ATOM 84 N CYS A 6 43.552 7.126 7.441 1.00 0.00 N ATOM 85 CA CYS A 6 42.179 7.340 6.900 1.00 0.00 C ATOM 86 C CYS A 6 42.257 7.887 5.474 1.00 0.00 C ATOM 87 O CYS A 6 41.378 7.669 4.664 1.00 0.00 O ATOM 88 CB CYS A 6 41.540 8.366 7.837 1.00 0.00 C ATOM 89 SG CYS A 6 39.869 8.756 7.262 1.00 0.00 S ATOM 0 H CYS A 6 43.837 7.777 8.172 1.00 0.00 H new ATOM 0 HA CYS A 6 41.601 6.417 6.855 1.00 0.00 H new ATOM 0 HB2 CYS A 6 41.503 7.972 8.853 1.00 0.00 H new ATOM 0 HB3 CYS A 6 42.145 9.272 7.868 1.00 0.00 H new ATOM 94 N TYR A 7 43.306 8.596 5.160 1.00 0.00 N ATOM 95 CA TYR A 7 43.447 9.155 3.785 1.00 0.00 C ATOM 96 C TYR A 7 43.452 8.023 2.755 1.00 0.00 C ATOM 97 O TYR A 7 42.873 8.133 1.693 1.00 0.00 O ATOM 98 CB TYR A 7 44.790 9.883 3.790 1.00 0.00 C ATOM 99 CG TYR A 7 45.023 10.527 2.445 1.00 0.00 C ATOM 100 CD1 TYR A 7 44.425 11.757 2.145 1.00 0.00 C ATOM 101 CD2 TYR A 7 45.836 9.896 1.498 1.00 0.00 C ATOM 102 CE1 TYR A 7 44.641 12.355 0.899 1.00 0.00 C ATOM 103 CE2 TYR A 7 46.053 10.494 0.250 1.00 0.00 C ATOM 104 CZ TYR A 7 45.456 11.724 -0.049 1.00 0.00 C ATOM 105 OH TYR A 7 45.669 12.313 -1.278 1.00 0.00 O ATOM 0 H TYR A 7 44.073 8.813 5.797 1.00 0.00 H new ATOM 0 HA TYR A 7 42.625 9.821 3.522 1.00 0.00 H new ATOM 0 HB2 TYR A 7 44.801 10.640 4.574 1.00 0.00 H new ATOM 0 HB3 TYR A 7 45.594 9.182 4.013 1.00 0.00 H new ATOM 0 HD1 TYR A 7 43.797 12.244 2.876 1.00 0.00 H new ATOM 0 HD2 TYR A 7 46.297 8.947 1.729 1.00 0.00 H new ATOM 0 HE1 TYR A 7 44.179 13.304 0.668 1.00 0.00 H new ATOM 0 HE2 TYR A 7 46.681 10.006 -0.481 1.00 0.00 H new ATOM 0 HH TYR A 7 46.259 11.744 -1.815 1.00 0.00 H new ATOM 115 N ARG A 8 44.099 6.933 3.065 1.00 0.00 N ATOM 116 CA ARG A 8 44.141 5.790 2.108 1.00 0.00 C ATOM 117 C ARG A 8 42.724 5.285 1.829 1.00 0.00 C ATOM 118 O ARG A 8 42.371 4.987 0.705 1.00 0.00 O ATOM 119 CB ARG A 8 44.964 4.714 2.815 1.00 0.00 C ATOM 120 CG ARG A 8 46.421 5.171 2.917 1.00 0.00 C ATOM 121 CD ARG A 8 47.265 4.048 3.522 1.00 0.00 C ATOM 122 NE ARG A 8 48.635 4.623 3.638 1.00 0.00 N ATOM 123 CZ ARG A 8 49.674 3.833 3.660 1.00 0.00 C ATOM 124 NH1 ARG A 8 50.240 3.531 4.797 1.00 0.00 N ATOM 125 NH2 ARG A 8 50.145 3.346 2.545 1.00 0.00 N ATOM 0 H ARG A 8 44.601 6.784 3.940 1.00 0.00 H new ATOM 0 HA ARG A 8 44.574 6.069 1.147 1.00 0.00 H new ATOM 0 HB2 ARG A 8 44.560 4.527 3.810 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.904 3.775 2.265 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.801 5.435 1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.490 6.066 3.535 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.880 3.744 4.495 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.260 3.163 2.886 1.00 0.00 H new ATOM 0 HE ARG A 8 48.761 5.633 3.700 1.00 0.00 H new ATOM 0 HH11 ARG A 8 49.870 3.912 5.668 1.00 0.00 H new ATOM 0 HH12 ARG A 8 51.052 2.914 4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 8 49.701 3.583 1.658 1.00 0.00 H new ATOM 0 HH22 ARG A 8 50.957 2.729 2.561 1.00 0.00 H new ATOM 139 N GLU A 9 41.910 5.185 2.844 1.00 0.00 N ATOM 140 CA GLU A 9 40.516 4.698 2.637 1.00 0.00 C ATOM 141 C GLU A 9 39.756 5.659 1.719 1.00 0.00 C ATOM 142 O GLU A 9 38.810 5.282 1.055 1.00 0.00 O ATOM 143 CB GLU A 9 39.891 4.681 4.032 1.00 0.00 C ATOM 144 CG GLU A 9 40.670 3.720 4.932 1.00 0.00 C ATOM 145 CD GLU A 9 40.062 3.731 6.335 1.00 0.00 C ATOM 146 OE1 GLU A 9 39.193 4.555 6.576 1.00 0.00 O ATOM 147 OE2 GLU A 9 40.473 2.918 7.145 1.00 0.00 O ATOM 0 H GLU A 9 42.149 5.419 3.807 1.00 0.00 H new ATOM 0 HA GLU A 9 40.485 3.715 2.166 1.00 0.00 H new ATOM 0 HB2 GLU A 9 39.902 5.684 4.459 1.00 0.00 H new ATOM 0 HB3 GLU A 9 38.848 4.372 3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 9 40.639 2.712 4.519 1.00 0.00 H new ATOM 0 HG3 GLU A 9 41.718 4.015 4.976 1.00 0.00 H new ATOM 154 N GLY A 10 40.164 6.897 1.674 1.00 0.00 N ATOM 155 CA GLY A 10 39.469 7.880 0.798 1.00 0.00 C ATOM 156 C GLY A 10 38.310 8.525 1.564 1.00 0.00 C ATOM 157 O GLY A 10 37.638 9.404 1.063 1.00 0.00 O ATOM 0 H GLY A 10 40.950 7.270 2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 10 40.170 8.646 0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 10 39.094 7.383 -0.097 1.00 0.00 H new ATOM 161 N GLY A 11 38.071 8.096 2.774 1.00 0.00 N ATOM 162 CA GLY A 11 36.955 8.689 3.565 1.00 0.00 C ATOM 163 C GLY A 11 37.224 10.177 3.796 1.00 0.00 C ATOM 164 O GLY A 11 38.268 10.690 3.448 1.00 0.00 O ATOM 0 H GLY A 11 38.599 7.363 3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.011 8.558 3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 11 36.859 8.174 4.521 1.00 0.00 H new ATOM 168 N GLU A 12 36.288 10.875 4.378 1.00 0.00 N ATOM 169 CA GLU A 12 36.493 12.331 4.628 1.00 0.00 C ATOM 170 C GLU A 12 36.581 12.606 6.132 1.00 0.00 C ATOM 171 O GLU A 12 35.819 12.075 6.915 1.00 0.00 O ATOM 172 CB GLU A 12 35.263 13.011 4.026 1.00 0.00 C ATOM 173 CG GLU A 12 35.336 12.933 2.499 1.00 0.00 C ATOM 174 CD GLU A 12 34.018 13.428 1.900 1.00 0.00 C ATOM 175 OE1 GLU A 12 33.028 13.420 2.613 1.00 0.00 O ATOM 176 OE2 GLU A 12 34.022 13.804 0.740 1.00 0.00 O ATOM 0 H GLU A 12 35.392 10.502 4.691 1.00 0.00 H new ATOM 0 HA GLU A 12 37.419 12.700 4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.354 12.526 4.383 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.216 14.052 4.346 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.165 13.539 2.132 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.528 11.907 2.185 1.00 0.00 H new ATOM 183 N CYS A 13 37.503 13.435 6.540 1.00 0.00 N ATOM 184 CA CYS A 13 37.638 13.748 7.993 1.00 0.00 C ATOM 185 C CYS A 13 36.680 14.881 8.376 1.00 0.00 C ATOM 186 O CYS A 13 36.711 15.953 7.805 1.00 0.00 O ATOM 187 CB CYS A 13 39.091 14.193 8.173 1.00 0.00 C ATOM 188 SG CYS A 13 40.164 12.738 8.312 1.00 0.00 S ATOM 0 H CYS A 13 38.169 13.910 5.931 1.00 0.00 H new ATOM 0 HA CYS A 13 37.394 12.893 8.624 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.401 14.806 7.327 1.00 0.00 H new ATOM 0 HB3 CYS A 13 39.184 14.812 9.066 1.00 0.00 H new ATOM 193 N LEU A 14 35.831 14.655 9.342 1.00 0.00 N ATOM 194 CA LEU A 14 34.877 15.724 9.761 1.00 0.00 C ATOM 195 C LEU A 14 35.018 15.999 11.261 1.00 0.00 C ATOM 196 O LEU A 14 35.290 15.108 12.041 1.00 0.00 O ATOM 197 CB LEU A 14 33.484 15.170 9.452 1.00 0.00 C ATOM 198 CG LEU A 14 33.258 15.148 7.939 1.00 0.00 C ATOM 199 CD1 LEU A 14 33.632 16.509 7.347 1.00 0.00 C ATOM 200 CD2 LEU A 14 34.130 14.060 7.308 1.00 0.00 C ATOM 0 H LEU A 14 35.756 13.779 9.859 1.00 0.00 H new ATOM 0 HA LEU A 14 35.064 16.664 9.241 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.385 14.163 9.858 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.723 15.785 9.934 1.00 0.00 H new ATOM 0 HG LEU A 14 32.209 14.938 7.732 1.00 0.00 H new ATOM 0 HD11 LEU A 14 33.471 16.494 6.269 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.011 17.284 7.796 1.00 0.00 H new ATOM 0 HD13 LEU A 14 34.681 16.720 7.554 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.969 14.044 6.230 1.00 0.00 H new ATOM 0 HD22 LEU A 14 35.179 14.269 7.515 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.863 13.090 7.729 1.00 0.00 H new ATOM 212 N GLN A 15 34.834 17.224 11.670 1.00 0.00 N ATOM 213 CA GLN A 15 34.955 17.552 13.119 1.00 0.00 C ATOM 214 C GLN A 15 33.873 16.815 13.915 1.00 0.00 C ATOM 215 O GLN A 15 34.101 16.355 15.016 1.00 0.00 O ATOM 216 CB GLN A 15 34.754 19.066 13.199 1.00 0.00 C ATOM 217 CG GLN A 15 35.915 19.769 12.488 1.00 0.00 C ATOM 218 CD GLN A 15 35.788 21.281 12.671 1.00 0.00 C ATOM 219 OE1 GLN A 15 35.308 21.745 13.687 1.00 0.00 O ATOM 220 NE2 GLN A 15 36.204 22.077 11.724 1.00 0.00 N ATOM 0 H GLN A 15 34.605 18.012 11.064 1.00 0.00 H new ATOM 0 HA GLN A 15 35.915 17.250 13.537 1.00 0.00 H new ATOM 0 HB2 GLN A 15 33.807 19.344 12.736 1.00 0.00 H new ATOM 0 HB3 GLN A 15 34.705 19.383 14.241 1.00 0.00 H new ATOM 0 HG2 GLN A 15 36.866 19.422 12.892 1.00 0.00 H new ATOM 0 HG3 GLN A 15 35.910 19.519 11.427 1.00 0.00 H new ATOM 0 HE21 GLN A 15 36.607 21.688 10.871 1.00 0.00 H new ATOM 0 HE22 GLN A 15 36.126 23.088 11.837 1.00 0.00 H new ATOM 229 N ARG A 16 32.697 16.689 13.358 1.00 0.00 N ATOM 230 CA ARG A 16 31.602 15.972 14.072 1.00 0.00 C ATOM 231 C ARG A 16 30.863 15.056 13.092 1.00 0.00 C ATOM 232 O ARG A 16 29.671 15.174 12.891 1.00 0.00 O ATOM 233 CB ARG A 16 30.672 17.068 14.598 1.00 0.00 C ATOM 234 CG ARG A 16 30.216 17.961 13.441 1.00 0.00 C ATOM 235 CD ARG A 16 29.296 19.058 13.983 1.00 0.00 C ATOM 236 NE ARG A 16 28.951 19.891 12.798 1.00 0.00 N ATOM 237 CZ ARG A 16 28.273 20.995 12.951 1.00 0.00 C ATOM 238 NH1 ARG A 16 28.609 21.843 13.884 1.00 0.00 N ATOM 239 NH2 ARG A 16 27.258 21.252 12.174 1.00 0.00 N ATOM 0 H ARG A 16 32.448 17.053 12.438 1.00 0.00 H new ATOM 0 HA ARG A 16 31.974 15.346 14.883 1.00 0.00 H new ATOM 0 HB2 ARG A 16 29.807 16.620 15.086 1.00 0.00 H new ATOM 0 HB3 ARG A 16 31.188 17.666 15.349 1.00 0.00 H new ATOM 0 HG2 ARG A 16 31.080 18.406 12.947 1.00 0.00 H new ATOM 0 HG3 ARG A 16 29.692 17.367 12.692 1.00 0.00 H new ATOM 0 HD2 ARG A 16 28.403 18.633 14.441 1.00 0.00 H new ATOM 0 HD3 ARG A 16 29.796 19.650 14.749 1.00 0.00 H new ATOM 0 HE ARG A 16 29.245 19.598 11.866 1.00 0.00 H new ATOM 0 HH11 ARG A 16 29.402 21.643 14.494 1.00 0.00 H new ATOM 0 HH12 ARG A 16 28.079 22.706 14.004 1.00 0.00 H new ATOM 0 HH21 ARG A 16 26.993 20.589 11.445 1.00 0.00 H new ATOM 0 HH22 ARG A 16 26.729 22.116 12.295 1.00 0.00 H new ATOM 253 N CYS A 17 31.571 14.149 12.477 1.00 0.00 N ATOM 254 CA CYS A 17 30.927 13.222 11.500 1.00 0.00 C ATOM 255 C CYS A 17 29.699 12.548 12.117 1.00 0.00 C ATOM 256 O CYS A 17 29.784 11.890 13.134 1.00 0.00 O ATOM 257 CB CYS A 17 31.997 12.178 11.183 1.00 0.00 C ATOM 258 SG CYS A 17 31.342 10.995 9.981 1.00 0.00 S ATOM 0 H CYS A 17 32.573 14.008 12.609 1.00 0.00 H new ATOM 0 HA CYS A 17 30.582 13.748 10.610 1.00 0.00 H new ATOM 0 HB2 CYS A 17 32.888 12.663 10.784 1.00 0.00 H new ATOM 0 HB3 CYS A 17 32.297 11.660 12.094 1.00 0.00 H new ATOM 263 N ILE A 18 28.557 12.700 11.500 1.00 0.00 N ATOM 264 CA ILE A 18 27.319 12.063 12.040 1.00 0.00 C ATOM 265 C ILE A 18 26.275 11.916 10.929 1.00 0.00 C ATOM 266 O ILE A 18 26.366 12.544 9.892 1.00 0.00 O ATOM 267 CB ILE A 18 26.809 13.023 13.116 1.00 0.00 C ATOM 268 CG1 ILE A 18 26.627 14.416 12.511 1.00 0.00 C ATOM 269 CG2 ILE A 18 27.818 13.092 14.264 1.00 0.00 C ATOM 270 CD1 ILE A 18 25.706 15.247 13.407 1.00 0.00 C ATOM 0 H ILE A 18 28.428 13.239 10.644 1.00 0.00 H new ATOM 0 HA ILE A 18 27.512 11.067 12.439 1.00 0.00 H new ATOM 0 HB ILE A 18 25.853 12.664 13.497 1.00 0.00 H new ATOM 0 HG12 ILE A 18 27.594 14.909 12.409 1.00 0.00 H new ATOM 0 HG13 ILE A 18 26.203 14.337 11.510 1.00 0.00 H new ATOM 0 HG21 ILE A 18 27.452 13.777 15.029 1.00 0.00 H new ATOM 0 HG22 ILE A 18 27.946 12.100 14.696 1.00 0.00 H new ATOM 0 HG23 ILE A 18 28.776 13.449 13.886 1.00 0.00 H new ATOM 0 HD11 ILE A 18 25.577 16.239 12.975 1.00 0.00 H new ATOM 0 HD12 ILE A 18 24.736 14.757 13.486 1.00 0.00 H new ATOM 0 HD13 ILE A 18 26.148 15.338 14.399 1.00 0.00 H new ATOM 282 N GLY A 19 25.280 11.100 11.141 1.00 0.00 N ATOM 283 CA GLY A 19 24.228 10.925 10.099 1.00 0.00 C ATOM 284 C GLY A 19 24.442 9.606 9.356 1.00 0.00 C ATOM 285 O GLY A 19 24.870 8.620 9.923 1.00 0.00 O ATOM 0 H GLY A 19 25.149 10.548 11.988 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.241 10.935 10.562 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.259 11.757 9.396 1.00 0.00 H new ATOM 289 N LEU A 20 24.138 9.580 8.087 1.00 0.00 N ATOM 290 CA LEU A 20 24.309 8.326 7.296 1.00 0.00 C ATOM 291 C LEU A 20 25.785 7.925 7.233 1.00 0.00 C ATOM 292 O LEU A 20 26.117 6.761 7.139 1.00 0.00 O ATOM 293 CB LEU A 20 23.792 8.669 5.899 1.00 0.00 C ATOM 294 CG LEU A 20 23.995 7.468 4.971 1.00 0.00 C ATOM 295 CD1 LEU A 20 22.913 6.423 5.247 1.00 0.00 C ATOM 296 CD2 LEU A 20 23.904 7.926 3.513 1.00 0.00 C ATOM 0 H LEU A 20 23.777 10.376 7.561 1.00 0.00 H new ATOM 0 HA LEU A 20 23.774 7.487 7.741 1.00 0.00 H new ATOM 0 HB2 LEU A 20 22.735 8.932 5.945 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.320 9.538 5.507 1.00 0.00 H new ATOM 0 HG LEU A 20 24.977 7.031 5.152 1.00 0.00 H new ATOM 0 HD11 LEU A 20 23.057 5.568 4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 20 22.979 6.096 6.285 1.00 0.00 H new ATOM 0 HD13 LEU A 20 21.931 6.860 5.066 1.00 0.00 H new ATOM 0 HD21 LEU A 20 24.049 7.071 2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.923 8.364 3.330 1.00 0.00 H new ATOM 0 HD23 LEU A 20 24.676 8.670 3.317 1.00 0.00 H new ATOM 308 N PHE A 21 26.672 8.879 7.278 1.00 0.00 N ATOM 309 CA PHE A 21 28.125 8.550 7.214 1.00 0.00 C ATOM 310 C PHE A 21 28.524 7.661 8.395 1.00 0.00 C ATOM 311 O PHE A 21 28.153 7.910 9.525 1.00 0.00 O ATOM 312 CB PHE A 21 28.841 9.897 7.298 1.00 0.00 C ATOM 313 CG PHE A 21 28.568 10.695 6.046 1.00 0.00 C ATOM 314 CD1 PHE A 21 29.362 10.509 4.908 1.00 0.00 C ATOM 315 CD2 PHE A 21 27.523 11.628 6.026 1.00 0.00 C ATOM 316 CE1 PHE A 21 29.112 11.255 3.750 1.00 0.00 C ATOM 317 CE2 PHE A 21 27.272 12.373 4.867 1.00 0.00 C ATOM 318 CZ PHE A 21 28.066 12.186 3.729 1.00 0.00 C ATOM 0 H PHE A 21 26.455 9.873 7.356 1.00 0.00 H new ATOM 0 HA PHE A 21 28.381 8.005 6.306 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.499 10.448 8.174 1.00 0.00 H new ATOM 0 HB3 PHE A 21 29.914 9.743 7.417 1.00 0.00 H new ATOM 0 HD1 PHE A 21 30.168 9.790 4.923 1.00 0.00 H new ATOM 0 HD2 PHE A 21 26.911 11.773 6.904 1.00 0.00 H new ATOM 0 HE1 PHE A 21 29.726 11.113 2.873 1.00 0.00 H new ATOM 0 HE2 PHE A 21 26.466 13.092 4.851 1.00 0.00 H new ATOM 0 HZ PHE A 21 27.872 12.760 2.835 1.00 0.00 H new ATOM 328 N HIS A 22 29.286 6.631 8.143 1.00 0.00 N ATOM 329 CA HIS A 22 29.717 5.733 9.253 1.00 0.00 C ATOM 330 C HIS A 22 31.184 6.006 9.594 1.00 0.00 C ATOM 331 O HIS A 22 32.037 6.030 8.729 1.00 0.00 O ATOM 332 CB HIS A 22 29.545 4.314 8.711 1.00 0.00 C ATOM 333 CG HIS A 22 28.098 4.078 8.375 1.00 0.00 C ATOM 334 ND1 HIS A 22 27.147 3.810 9.348 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.424 4.066 7.179 1.00 0.00 C ATOM 336 CE1 HIS A 22 25.964 3.651 8.726 1.00 0.00 C ATOM 337 NE2 HIS A 22 26.077 3.796 7.403 1.00 0.00 N ATOM 0 H HIS A 22 29.628 6.373 7.218 1.00 0.00 H new ATOM 0 HA HIS A 22 29.138 5.887 10.164 1.00 0.00 H new ATOM 0 HB2 HIS A 22 30.163 4.175 7.824 1.00 0.00 H new ATOM 0 HB3 HIS A 22 29.881 3.587 9.451 1.00 0.00 H new ATOM 0 HD2 HIS A 22 27.871 4.240 6.211 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.037 3.433 9.235 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.335 3.724 6.706 1.00 0.00 H new ATOM 345 N LYS A 23 31.485 6.222 10.844 1.00 0.00 N ATOM 346 CA LYS A 23 32.897 6.504 11.230 1.00 0.00 C ATOM 347 C LYS A 23 33.698 5.206 11.349 1.00 0.00 C ATOM 348 O LYS A 23 33.438 4.383 12.205 1.00 0.00 O ATOM 349 CB LYS A 23 32.809 7.197 12.589 1.00 0.00 C ATOM 350 CG LYS A 23 34.215 7.595 13.046 1.00 0.00 C ATOM 351 CD LYS A 23 34.131 8.303 14.399 1.00 0.00 C ATOM 352 CE LYS A 23 33.873 7.272 15.501 1.00 0.00 C ATOM 353 NZ LYS A 23 33.734 8.074 16.748 1.00 0.00 N ATOM 0 H LYS A 23 30.816 6.216 11.614 1.00 0.00 H new ATOM 0 HA LYS A 23 33.403 7.118 10.485 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.173 8.080 12.519 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.351 6.531 13.321 1.00 0.00 H new ATOM 0 HG2 LYS A 23 34.847 6.710 13.125 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.676 8.251 12.308 1.00 0.00 H new ATOM 0 HD2 LYS A 23 35.059 8.840 14.599 1.00 0.00 H new ATOM 0 HD3 LYS A 23 33.331 9.043 14.385 1.00 0.00 H new ATOM 0 HE2 LYS A 23 32.971 6.695 15.299 1.00 0.00 H new ATOM 0 HE3 LYS A 23 34.696 6.561 15.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 33.555 7.438 17.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 34.611 8.607 16.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 32.939 8.737 16.647 1.00 0.00 H new ATOM 367 N ILE A 24 34.684 5.028 10.514 1.00 0.00 N ATOM 368 CA ILE A 24 35.515 3.793 10.600 1.00 0.00 C ATOM 369 C ILE A 24 36.488 3.933 11.768 1.00 0.00 C ATOM 370 O ILE A 24 36.635 3.048 12.588 1.00 0.00 O ATOM 371 CB ILE A 24 36.288 3.722 9.281 1.00 0.00 C ATOM 372 CG1 ILE A 24 35.340 3.982 8.109 1.00 0.00 C ATOM 373 CG2 ILE A 24 36.913 2.333 9.138 1.00 0.00 C ATOM 374 CD1 ILE A 24 36.086 3.772 6.789 1.00 0.00 C ATOM 0 H ILE A 24 34.950 5.682 9.778 1.00 0.00 H new ATOM 0 HA ILE A 24 34.915 2.897 10.758 1.00 0.00 H new ATOM 0 HB ILE A 24 37.072 4.479 9.279 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.483 3.310 8.165 1.00 0.00 H new ATOM 0 HG13 ILE A 24 34.952 4.999 8.161 1.00 0.00 H new ATOM 0 HG21 ILE A 24 37.465 2.277 8.200 1.00 0.00 H new ATOM 0 HG22 ILE A 24 37.593 2.153 9.970 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.127 1.578 9.142 1.00 0.00 H new ATOM 0 HD11 ILE A 24 35.409 3.958 5.955 1.00 0.00 H new ATOM 0 HD12 ILE A 24 36.928 4.462 6.733 1.00 0.00 H new ATOM 0 HD13 ILE A 24 36.453 2.747 6.737 1.00 0.00 H new ATOM 386 N GLY A 25 37.144 5.056 11.844 1.00 0.00 N ATOM 387 CA GLY A 25 38.110 5.298 12.950 1.00 0.00 C ATOM 388 C GLY A 25 38.314 6.808 13.101 1.00 0.00 C ATOM 389 O GLY A 25 37.588 7.597 12.530 1.00 0.00 O ATOM 0 H GLY A 25 37.051 5.825 11.180 1.00 0.00 H new ATOM 0 HA2 GLY A 25 37.734 4.873 13.880 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.060 4.808 12.736 1.00 0.00 H new ATOM 393 N THR A 26 39.293 7.220 13.857 1.00 0.00 N ATOM 394 CA THR A 26 39.528 8.683 14.030 1.00 0.00 C ATOM 395 C THR A 26 40.570 9.174 13.018 1.00 0.00 C ATOM 396 O THR A 26 41.354 8.404 12.498 1.00 0.00 O ATOM 397 CB THR A 26 40.044 8.839 15.461 1.00 0.00 C ATOM 398 OG1 THR A 26 39.455 7.844 16.286 1.00 0.00 O ATOM 399 CG2 THR A 26 39.673 10.227 15.988 1.00 0.00 C ATOM 0 H THR A 26 39.938 6.612 14.361 1.00 0.00 H new ATOM 0 HA THR A 26 38.625 9.270 13.862 1.00 0.00 H new ATOM 0 HB THR A 26 41.128 8.725 15.473 1.00 0.00 H new ATOM 0 HG1 THR A 26 39.786 7.942 17.203 1.00 0.00 H new ATOM 0 HG21 THR A 26 40.040 10.339 17.008 1.00 0.00 H new ATOM 0 HG22 THR A 26 40.125 10.990 15.354 1.00 0.00 H new ATOM 0 HG23 THR A 26 38.589 10.342 15.978 1.00 0.00 H new ATOM 407 N CYS A 27 40.582 10.450 12.731 1.00 0.00 N ATOM 408 CA CYS A 27 41.571 10.986 11.749 1.00 0.00 C ATOM 409 C CYS A 27 42.901 11.296 12.437 1.00 0.00 C ATOM 410 O CYS A 27 43.171 10.844 13.532 1.00 0.00 O ATOM 411 CB CYS A 27 40.947 12.274 11.207 1.00 0.00 C ATOM 412 SG CYS A 27 39.614 11.867 10.053 1.00 0.00 S ATOM 0 H CYS A 27 39.951 11.143 13.133 1.00 0.00 H new ATOM 0 HA CYS A 27 41.781 10.266 10.958 1.00 0.00 H new ATOM 0 HB2 CYS A 27 40.559 12.875 12.029 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.706 12.874 10.704 1.00 0.00 H new ATOM 417 N ASN A 28 43.734 12.061 11.791 1.00 0.00 N ATOM 418 CA ASN A 28 45.058 12.410 12.379 1.00 0.00 C ATOM 419 C ASN A 28 44.895 13.216 13.671 1.00 0.00 C ATOM 420 O ASN A 28 45.696 13.111 14.578 1.00 0.00 O ATOM 421 CB ASN A 28 45.749 13.254 11.308 1.00 0.00 C ATOM 422 CG ASN A 28 46.393 12.334 10.267 1.00 0.00 C ATOM 423 OD1 ASN A 28 46.768 11.220 10.575 1.00 0.00 O ATOM 424 ND2 ASN A 28 46.538 12.756 9.041 1.00 0.00 N ATOM 0 H ASN A 28 43.553 12.464 10.872 1.00 0.00 H new ATOM 0 HA ASN A 28 45.630 11.521 12.644 1.00 0.00 H new ATOM 0 HB2 ASN A 28 45.026 13.914 10.828 1.00 0.00 H new ATOM 0 HB3 ASN A 28 46.507 13.890 11.765 1.00 0.00 H new ATOM 0 HD21 ASN A 28 46.966 12.151 8.341 1.00 0.00 H new ATOM 0 HD22 ASN A 28 46.223 13.691 8.783 1.00 0.00 H new ATOM 431 N PHE A 29 43.876 14.026 13.764 1.00 0.00 N ATOM 432 CA PHE A 29 43.693 14.837 15.006 1.00 0.00 C ATOM 433 C PHE A 29 42.435 15.709 14.909 1.00 0.00 C ATOM 434 O PHE A 29 42.134 16.274 13.876 1.00 0.00 O ATOM 435 CB PHE A 29 44.950 15.709 15.079 1.00 0.00 C ATOM 436 CG PHE A 29 44.807 16.738 16.176 1.00 0.00 C ATOM 437 CD1 PHE A 29 44.928 16.353 17.517 1.00 0.00 C ATOM 438 CD2 PHE A 29 44.562 18.078 15.852 1.00 0.00 C ATOM 439 CE1 PHE A 29 44.805 17.309 18.534 1.00 0.00 C ATOM 440 CE2 PHE A 29 44.438 19.033 16.868 1.00 0.00 C ATOM 441 CZ PHE A 29 44.560 18.650 18.208 1.00 0.00 C ATOM 0 H PHE A 29 43.168 14.162 13.043 1.00 0.00 H new ATOM 0 HA PHE A 29 43.564 14.214 15.891 1.00 0.00 H new ATOM 0 HB2 PHE A 29 45.824 15.085 15.267 1.00 0.00 H new ATOM 0 HB3 PHE A 29 45.113 16.206 14.123 1.00 0.00 H new ATOM 0 HD1 PHE A 29 45.116 15.319 17.767 1.00 0.00 H new ATOM 0 HD2 PHE A 29 44.469 18.375 14.818 1.00 0.00 H new ATOM 0 HE1 PHE A 29 44.899 17.013 19.568 1.00 0.00 H new ATOM 0 HE2 PHE A 29 44.248 20.066 16.617 1.00 0.00 H new ATOM 0 HZ PHE A 29 44.465 19.388 18.991 1.00 0.00 H new ATOM 451 N ARG A 30 41.702 15.826 15.985 1.00 0.00 N ATOM 452 CA ARG A 30 40.465 16.664 15.969 1.00 0.00 C ATOM 453 C ARG A 30 39.592 16.316 14.759 1.00 0.00 C ATOM 454 O ARG A 30 38.814 17.125 14.293 1.00 0.00 O ATOM 455 CB ARG A 30 40.968 18.105 15.865 1.00 0.00 C ATOM 456 CG ARG A 30 41.705 18.488 17.150 1.00 0.00 C ATOM 457 CD ARG A 30 40.731 18.465 18.329 1.00 0.00 C ATOM 458 NE ARG A 30 41.565 18.805 19.516 1.00 0.00 N ATOM 459 CZ ARG A 30 41.693 20.048 19.892 1.00 0.00 C ATOM 460 NH1 ARG A 30 41.505 21.014 19.034 1.00 0.00 N ATOM 461 NH2 ARG A 30 42.010 20.326 21.127 1.00 0.00 N ATOM 0 H ARG A 30 41.907 15.376 16.877 1.00 0.00 H new ATOM 0 HA ARG A 30 39.851 16.503 16.855 1.00 0.00 H new ATOM 0 HB2 ARG A 30 41.634 18.207 15.008 1.00 0.00 H new ATOM 0 HB3 ARG A 30 40.130 18.782 15.700 1.00 0.00 H new ATOM 0 HG2 ARG A 30 42.526 17.794 17.330 1.00 0.00 H new ATOM 0 HG3 ARG A 30 42.143 19.481 17.047 1.00 0.00 H new ATOM 0 HD2 ARG A 30 39.926 19.186 18.191 1.00 0.00 H new ATOM 0 HD3 ARG A 30 40.266 17.485 18.439 1.00 0.00 H new ATOM 0 HE ARG A 30 42.037 18.065 20.036 1.00 0.00 H new ATOM 0 HH11 ARG A 30 41.258 20.798 18.068 1.00 0.00 H new ATOM 0 HH12 ARG A 30 41.605 21.985 19.329 1.00 0.00 H new ATOM 0 HH21 ARG A 30 42.158 19.572 21.798 1.00 0.00 H new ATOM 0 HH22 ARG A 30 42.110 21.297 21.422 1.00 0.00 H new ATOM 475 N PHE A 31 39.709 15.122 14.250 1.00 0.00 N ATOM 476 CA PHE A 31 38.880 14.734 13.072 1.00 0.00 C ATOM 477 C PHE A 31 38.542 13.242 13.130 1.00 0.00 C ATOM 478 O PHE A 31 39.279 12.452 13.688 1.00 0.00 O ATOM 479 CB PHE A 31 39.753 15.041 11.854 1.00 0.00 C ATOM 480 CG PHE A 31 39.773 16.531 11.614 1.00 0.00 C ATOM 481 CD1 PHE A 31 38.576 17.216 11.380 1.00 0.00 C ATOM 482 CD2 PHE A 31 40.988 17.226 11.627 1.00 0.00 C ATOM 483 CE1 PHE A 31 38.594 18.599 11.159 1.00 0.00 C ATOM 484 CE2 PHE A 31 41.006 18.608 11.407 1.00 0.00 C ATOM 485 CZ PHE A 31 39.809 19.295 11.172 1.00 0.00 C ATOM 0 H PHE A 31 40.340 14.399 14.596 1.00 0.00 H new ATOM 0 HA PHE A 31 37.932 15.272 13.039 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.766 14.674 12.017 1.00 0.00 H new ATOM 0 HB3 PHE A 31 39.365 14.525 10.976 1.00 0.00 H new ATOM 0 HD1 PHE A 31 37.639 16.679 11.370 1.00 0.00 H new ATOM 0 HD2 PHE A 31 41.912 16.696 11.807 1.00 0.00 H new ATOM 0 HE1 PHE A 31 37.670 19.129 10.978 1.00 0.00 H new ATOM 0 HE2 PHE A 31 41.943 19.144 11.419 1.00 0.00 H new ATOM 0 HZ PHE A 31 39.823 20.361 11.001 1.00 0.00 H new ATOM 495 N LYS A 32 37.438 12.848 12.557 1.00 0.00 N ATOM 496 CA LYS A 32 37.062 11.405 12.577 1.00 0.00 C ATOM 497 C LYS A 32 37.059 10.841 11.156 1.00 0.00 C ATOM 498 O LYS A 32 36.895 11.561 10.191 1.00 0.00 O ATOM 499 CB LYS A 32 35.657 11.359 13.171 1.00 0.00 C ATOM 500 CG LYS A 32 35.692 11.900 14.601 1.00 0.00 C ATOM 501 CD LYS A 32 34.329 11.690 15.260 1.00 0.00 C ATOM 502 CE LYS A 32 33.318 12.668 14.660 1.00 0.00 C ATOM 503 NZ LYS A 32 32.156 12.638 15.594 1.00 0.00 N ATOM 0 H LYS A 32 36.780 13.462 12.076 1.00 0.00 H new ATOM 0 HA LYS A 32 37.765 10.808 13.158 1.00 0.00 H new ATOM 0 HB2 LYS A 32 34.974 11.952 12.563 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.282 10.336 13.167 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.467 11.392 15.174 1.00 0.00 H new ATOM 0 HG3 LYS A 32 35.945 12.960 14.594 1.00 0.00 H new ATOM 0 HD2 LYS A 32 33.993 10.664 15.108 1.00 0.00 H new ATOM 0 HD3 LYS A 32 34.406 11.844 16.336 1.00 0.00 H new ATOM 0 HE2 LYS A 32 33.737 13.671 14.582 1.00 0.00 H new ATOM 0 HE3 LYS A 32 33.025 12.366 13.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 31.411 13.272 15.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 31.785 11.668 15.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 32.461 12.953 16.537 1.00 0.00 H new ATOM 517 N CYS A 33 37.242 9.558 11.023 1.00 0.00 N ATOM 518 CA CYS A 33 37.256 8.946 9.664 1.00 0.00 C ATOM 519 C CYS A 33 35.896 8.320 9.349 1.00 0.00 C ATOM 520 O CYS A 33 35.392 7.500 10.091 1.00 0.00 O ATOM 521 CB CYS A 33 38.343 7.872 9.723 1.00 0.00 C ATOM 522 SG CYS A 33 38.717 7.294 8.050 1.00 0.00 S ATOM 0 H CYS A 33 37.382 8.906 11.795 1.00 0.00 H new ATOM 0 HA CYS A 33 37.453 9.681 8.883 1.00 0.00 H new ATOM 0 HB2 CYS A 33 39.242 8.276 10.189 1.00 0.00 H new ATOM 0 HB3 CYS A 33 38.011 7.038 10.341 1.00 0.00 H new ATOM 527 N CYS A 34 35.297 8.702 8.255 1.00 0.00 N ATOM 528 CA CYS A 34 33.969 8.132 7.890 1.00 0.00 C ATOM 529 C CYS A 34 33.963 7.699 6.422 1.00 0.00 C ATOM 530 O CYS A 34 34.812 8.089 5.647 1.00 0.00 O ATOM 531 CB CYS A 34 32.974 9.271 8.111 1.00 0.00 C ATOM 532 SG CYS A 34 32.750 9.548 9.886 1.00 0.00 S ATOM 0 H CYS A 34 35.670 9.386 7.597 1.00 0.00 H new ATOM 0 HA CYS A 34 33.723 7.252 8.484 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.337 10.181 7.634 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.018 9.027 7.648 1.00 0.00 H new ATOM 537 N LYS A 35 33.007 6.899 6.036 1.00 0.00 N ATOM 538 CA LYS A 35 32.939 6.443 4.619 1.00 0.00 C ATOM 539 C LYS A 35 31.516 6.618 4.081 1.00 0.00 C ATOM 540 O LYS A 35 30.548 6.375 4.774 1.00 0.00 O ATOM 541 CB LYS A 35 33.322 4.963 4.656 1.00 0.00 C ATOM 542 CG LYS A 35 33.358 4.408 3.230 1.00 0.00 C ATOM 543 CD LYS A 35 33.701 2.918 3.271 1.00 0.00 C ATOM 544 CE LYS A 35 33.731 2.360 1.846 1.00 0.00 C ATOM 545 NZ LYS A 35 34.054 0.914 2.009 1.00 0.00 N ATOM 0 H LYS A 35 32.269 6.541 6.642 1.00 0.00 H new ATOM 0 HA LYS A 35 33.600 7.015 3.968 1.00 0.00 H new ATOM 0 HB2 LYS A 35 34.296 4.840 5.130 1.00 0.00 H new ATOM 0 HB3 LYS A 35 32.603 4.405 5.256 1.00 0.00 H new ATOM 0 HG2 LYS A 35 32.393 4.557 2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 35 34.098 4.946 2.637 1.00 0.00 H new ATOM 0 HD2 LYS A 35 34.668 2.770 3.751 1.00 0.00 H new ATOM 0 HD3 LYS A 35 32.964 2.381 3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 35 32.771 2.497 1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 35 34.481 2.867 1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 34.093 0.459 1.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 34.976 0.815 2.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 33.319 0.457 2.586 1.00 0.00 H new ATOM 559 N PHE A 36 31.381 7.037 2.854 1.00 0.00 N ATOM 560 CA PHE A 36 30.018 7.227 2.279 1.00 0.00 C ATOM 561 C PHE A 36 29.862 6.399 0.999 1.00 0.00 C ATOM 562 O PHE A 36 30.831 5.980 0.398 1.00 0.00 O ATOM 563 CB PHE A 36 29.925 8.722 1.970 1.00 0.00 C ATOM 564 CG PHE A 36 30.954 9.088 0.926 1.00 0.00 C ATOM 565 CD1 PHE A 36 32.279 9.337 1.305 1.00 0.00 C ATOM 566 CD2 PHE A 36 30.583 9.180 -0.421 1.00 0.00 C ATOM 567 CE1 PHE A 36 33.232 9.679 0.337 1.00 0.00 C ATOM 568 CE2 PHE A 36 31.535 9.521 -1.388 1.00 0.00 C ATOM 569 CZ PHE A 36 32.859 9.770 -1.009 1.00 0.00 C ATOM 0 H PHE A 36 32.153 7.256 2.225 1.00 0.00 H new ATOM 0 HA PHE A 36 29.232 6.903 2.961 1.00 0.00 H new ATOM 0 HB2 PHE A 36 28.925 8.968 1.612 1.00 0.00 H new ATOM 0 HB3 PHE A 36 30.091 9.302 2.878 1.00 0.00 H new ATOM 0 HD1 PHE A 36 32.566 9.265 2.344 1.00 0.00 H new ATOM 0 HD2 PHE A 36 29.561 8.988 -0.714 1.00 0.00 H new ATOM 0 HE1 PHE A 36 34.254 9.872 0.629 1.00 0.00 H new ATOM 0 HE2 PHE A 36 31.248 9.592 -2.427 1.00 0.00 H new ATOM 0 HZ PHE A 36 33.594 10.033 -1.756 1.00 0.00 H new ATOM 579 N GLN A 37 28.648 6.156 0.581 1.00 0.00 N ATOM 580 CA GLN A 37 28.432 5.353 -0.659 1.00 0.00 C ATOM 581 C GLN A 37 28.892 6.137 -1.889 1.00 0.00 C ATOM 582 O GLN A 37 28.854 7.355 -1.839 1.00 0.00 O ATOM 583 CB GLN A 37 26.924 5.110 -0.713 1.00 0.00 C ATOM 584 CG GLN A 37 26.600 4.145 -1.856 1.00 0.00 C ATOM 585 CD GLN A 37 25.089 3.924 -1.920 1.00 0.00 C ATOM 586 OE1 GLN A 37 24.321 4.781 -1.530 1.00 0.00 O ATOM 587 NE2 GLN A 37 24.626 2.804 -2.401 1.00 0.00 N ATOM 588 OXT GLN A 37 29.275 5.506 -2.861 1.00 0.00 O ATOM 0 H GLN A 37 27.798 6.478 1.043 1.00 0.00 H new ATOM 0 HA GLN A 37 28.998 4.421 -0.650 1.00 0.00 H new ATOM 0 HB2 GLN A 37 26.578 4.697 0.234 1.00 0.00 H new ATOM 0 HB3 GLN A 37 26.398 6.054 -0.860 1.00 0.00 H new ATOM 0 HG2 GLN A 37 26.960 4.550 -2.802 1.00 0.00 H new ATOM 0 HG3 GLN A 37 27.111 3.195 -1.701 1.00 0.00 H new ATOM 0 HE21 GLN A 37 25.271 2.084 -2.728 1.00 0.00 H new ATOM 0 HE22 GLN A 37 23.619 2.647 -2.450 1.00 0.00 H new