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= -0.595 K(o=-0.59,f=-0.042) USER MOD Single : A 22 HIS : no HD1:sc= -0.461 X(o=-0.46,f=-0.026) USER MOD Single : A 23 LYS NZ :NH3+ -140:sc= 0.0439 (180deg=-4.36!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.652 K(o=-0.65,f=-0.088) USER MOD Single : A 32 LYS NZ :NH3+ 153:sc= -0.178 (180deg=-1.28!) USER MOD Single : A 35 LYS NZ :NH3+ -117:sc=-0.00101 (180deg=-0.313) USER MOD Single : A 37 GLN : amide:sc= -2.06 X(o=-2.1,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 45.139 3.560 8.348 1.00 0.00 N ATOM 75 CA ALA A 5 45.208 4.943 7.799 1.00 0.00 C ATOM 76 C ALA A 5 43.938 5.272 7.013 1.00 0.00 C ATOM 77 O ALA A 5 43.720 4.769 5.929 1.00 0.00 O ATOM 78 CB ALA A 5 46.424 4.941 6.871 1.00 0.00 C ATOM 0 HA ALA A 5 45.294 5.692 8.587 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.543 5.929 6.425 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.318 4.690 7.443 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.279 4.202 6.083 1.00 0.00 H new ATOM 84 N CYS A 6 43.100 6.118 7.547 1.00 0.00 N ATOM 85 CA CYS A 6 41.851 6.483 6.824 1.00 0.00 C ATOM 86 C CYS A 6 42.199 7.221 5.530 1.00 0.00 C ATOM 87 O CYS A 6 41.426 7.254 4.593 1.00 0.00 O ATOM 88 CB CYS A 6 41.090 7.402 7.779 1.00 0.00 C ATOM 89 SG CYS A 6 39.542 7.930 7.003 1.00 0.00 S ATOM 0 H CYS A 6 43.227 6.571 8.452 1.00 0.00 H new ATOM 0 HA CYS A 6 41.259 5.610 6.548 1.00 0.00 H new ATOM 0 HB2 CYS A 6 40.882 6.881 8.713 1.00 0.00 H new ATOM 0 HB3 CYS A 6 41.699 8.271 8.028 1.00 0.00 H new ATOM 94 N TYR A 7 43.363 7.810 5.471 1.00 0.00 N ATOM 95 CA TYR A 7 43.769 8.542 4.238 1.00 0.00 C ATOM 96 C TYR A 7 43.860 7.568 3.063 1.00 0.00 C ATOM 97 O TYR A 7 43.389 7.843 1.976 1.00 0.00 O ATOM 98 CB TYR A 7 45.146 9.124 4.560 1.00 0.00 C ATOM 99 CG TYR A 7 45.685 9.849 3.350 1.00 0.00 C ATOM 100 CD1 TYR A 7 45.296 11.168 3.094 1.00 0.00 C ATOM 101 CD2 TYR A 7 46.578 9.201 2.486 1.00 0.00 C ATOM 102 CE1 TYR A 7 45.798 11.842 1.974 1.00 0.00 C ATOM 103 CE2 TYR A 7 47.079 9.875 1.366 1.00 0.00 C ATOM 104 CZ TYR A 7 46.689 11.194 1.110 1.00 0.00 C ATOM 105 OH TYR A 7 47.184 11.858 0.005 1.00 0.00 O ATOM 0 H TYR A 7 44.051 7.816 6.224 1.00 0.00 H new ATOM 0 HA TYR A 7 43.056 9.318 3.959 1.00 0.00 H new ATOM 0 HB2 TYR A 7 45.074 9.809 5.405 1.00 0.00 H new ATOM 0 HB3 TYR A 7 45.829 8.327 4.853 1.00 0.00 H new ATOM 0 HD1 TYR A 7 44.608 11.667 3.761 1.00 0.00 H new ATOM 0 HD2 TYR A 7 46.879 8.183 2.684 1.00 0.00 H new ATOM 0 HE1 TYR A 7 45.498 12.861 1.777 1.00 0.00 H new ATOM 0 HE2 TYR A 7 47.767 9.377 0.699 1.00 0.00 H new ATOM 0 HH TYR A 7 47.790 11.266 -0.488 1.00 0.00 H new ATOM 115 N ARG A 8 44.458 6.427 3.275 1.00 0.00 N ATOM 116 CA ARG A 8 44.577 5.429 2.176 1.00 0.00 C ATOM 117 C ARG A 8 43.186 5.050 1.660 1.00 0.00 C ATOM 118 O ARG A 8 42.967 4.915 0.473 1.00 0.00 O ATOM 119 CB ARG A 8 45.259 4.219 2.816 1.00 0.00 C ATOM 120 CG ARG A 8 45.522 3.155 1.748 1.00 0.00 C ATOM 121 CD ARG A 8 46.693 3.596 0.867 1.00 0.00 C ATOM 122 NE ARG A 8 47.893 3.473 1.743 1.00 0.00 N ATOM 123 CZ ARG A 8 49.056 3.888 1.319 1.00 0.00 C ATOM 124 NH1 ARG A 8 49.183 5.093 0.837 1.00 0.00 N ATOM 125 NH2 ARG A 8 50.092 3.097 1.378 1.00 0.00 N ATOM 0 H ARG A 8 44.870 6.143 4.164 1.00 0.00 H new ATOM 0 HA ARG A 8 45.140 5.812 1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 8 46.197 4.521 3.282 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.629 3.809 3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 8 45.748 2.199 2.220 1.00 0.00 H new ATOM 0 HG3 ARG A 8 44.630 3.007 1.139 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.782 2.966 -0.018 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.562 4.620 0.517 1.00 0.00 H new ATOM 0 HE ARG A 8 47.805 3.065 2.674 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.373 5.712 0.791 1.00 0.00 H new ATOM 0 HH12 ARG A 8 50.092 5.417 0.506 1.00 0.00 H new ATOM 0 HH21 ARG A 8 49.993 2.155 1.755 1.00 0.00 H new ATOM 0 HH22 ARG A 8 51.001 3.421 1.047 1.00 0.00 H new ATOM 139 N GLU A 9 42.244 4.881 2.547 1.00 0.00 N ATOM 140 CA GLU A 9 40.866 4.513 2.113 1.00 0.00 C ATOM 141 C GLU A 9 40.262 5.636 1.267 1.00 0.00 C ATOM 142 O GLU A 9 39.375 5.416 0.466 1.00 0.00 O ATOM 143 CB GLU A 9 40.079 4.338 3.412 1.00 0.00 C ATOM 144 CG GLU A 9 40.609 3.121 4.172 1.00 0.00 C ATOM 145 CD GLU A 9 39.715 2.850 5.384 1.00 0.00 C ATOM 146 OE1 GLU A 9 38.770 3.597 5.578 1.00 0.00 O ATOM 147 OE2 GLU A 9 39.991 1.899 6.099 1.00 0.00 O ATOM 0 H GLU A 9 42.369 4.982 3.554 1.00 0.00 H new ATOM 0 HA GLU A 9 40.851 3.611 1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 9 40.171 5.233 4.028 1.00 0.00 H new ATOM 0 HB3 GLU A 9 39.019 4.209 3.193 1.00 0.00 H new ATOM 0 HG2 GLU A 9 40.627 2.249 3.518 1.00 0.00 H new ATOM 0 HG3 GLU A 9 41.635 3.299 4.495 1.00 0.00 H new ATOM 154 N GLY A 10 40.734 6.841 1.439 1.00 0.00 N ATOM 155 CA GLY A 10 40.184 7.976 0.647 1.00 0.00 C ATOM 156 C GLY A 10 38.925 8.514 1.330 1.00 0.00 C ATOM 157 O GLY A 10 38.219 9.341 0.788 1.00 0.00 O ATOM 0 H GLY A 10 41.476 7.088 2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 10 40.929 8.767 0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 10 39.949 7.647 -0.365 1.00 0.00 H new ATOM 161 N GLY A 11 38.639 8.054 2.517 1.00 0.00 N ATOM 162 CA GLY A 11 37.427 8.541 3.232 1.00 0.00 C ATOM 163 C GLY A 11 37.573 10.037 3.519 1.00 0.00 C ATOM 164 O GLY A 11 38.581 10.642 3.212 1.00 0.00 O ATOM 0 H GLY A 11 39.193 7.362 3.022 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.538 8.360 2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 11 37.296 7.992 4.164 1.00 0.00 H new ATOM 168 N GLU A 12 36.577 10.639 4.108 1.00 0.00 N ATOM 169 CA GLU A 12 36.661 12.097 4.415 1.00 0.00 C ATOM 170 C GLU A 12 36.613 12.319 5.931 1.00 0.00 C ATOM 171 O GLU A 12 35.726 11.838 6.608 1.00 0.00 O ATOM 172 CB GLU A 12 35.434 12.711 3.740 1.00 0.00 C ATOM 173 CG GLU A 12 35.452 14.230 3.926 1.00 0.00 C ATOM 174 CD GLU A 12 34.277 14.849 3.165 1.00 0.00 C ATOM 175 OE1 GLU A 12 33.151 14.486 3.457 1.00 0.00 O ATOM 176 OE2 GLU A 12 34.526 15.673 2.300 1.00 0.00 O ATOM 0 H GLU A 12 35.708 10.186 4.390 1.00 0.00 H new ATOM 0 HA GLU A 12 37.588 12.546 4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 12 35.429 12.465 2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.523 12.293 4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 12 35.385 14.479 4.985 1.00 0.00 H new ATOM 0 HG3 GLU A 12 36.393 14.641 3.561 1.00 0.00 H new ATOM 183 N CYS A 13 37.560 13.040 6.470 1.00 0.00 N ATOM 184 CA CYS A 13 37.561 13.284 7.943 1.00 0.00 C ATOM 185 C CYS A 13 36.848 14.600 8.264 1.00 0.00 C ATOM 186 O CYS A 13 37.256 15.660 7.832 1.00 0.00 O ATOM 187 CB CYS A 13 39.037 13.369 8.341 1.00 0.00 C ATOM 188 SG CYS A 13 39.900 11.868 7.812 1.00 0.00 S ATOM 0 H CYS A 13 38.330 13.469 5.957 1.00 0.00 H new ATOM 0 HA CYS A 13 37.039 12.495 8.485 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.497 14.245 7.883 1.00 0.00 H new ATOM 0 HB3 CYS A 13 39.126 13.490 9.421 1.00 0.00 H new ATOM 193 N LEU A 14 35.787 14.543 9.021 1.00 0.00 N ATOM 194 CA LEU A 14 35.052 15.791 9.370 1.00 0.00 C ATOM 195 C LEU A 14 35.148 16.054 10.877 1.00 0.00 C ATOM 196 O LEU A 14 35.332 15.147 11.662 1.00 0.00 O ATOM 197 CB LEU A 14 33.597 15.529 8.972 1.00 0.00 C ATOM 198 CG LEU A 14 33.505 15.212 7.476 1.00 0.00 C ATOM 199 CD1 LEU A 14 34.371 16.195 6.683 1.00 0.00 C ATOM 200 CD2 LEU A 14 33.991 13.784 7.220 1.00 0.00 C ATOM 0 H LEU A 14 35.397 13.686 9.413 1.00 0.00 H new ATOM 0 HA LEU A 14 35.463 16.663 8.861 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.198 14.697 9.552 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.986 16.401 9.204 1.00 0.00 H new ATOM 0 HG LEU A 14 32.467 15.305 7.155 1.00 0.00 H new ATOM 0 HD11 LEU A 14 34.302 15.965 5.620 1.00 0.00 H new ATOM 0 HD12 LEU A 14 34.020 17.212 6.858 1.00 0.00 H new ATOM 0 HD13 LEU A 14 35.408 16.109 7.006 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.924 13.562 6.155 1.00 0.00 H new ATOM 0 HD22 LEU A 14 35.027 13.688 7.546 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.369 13.083 7.776 1.00 0.00 H new ATOM 212 N GLN A 15 35.020 17.287 11.285 1.00 0.00 N ATOM 213 CA GLN A 15 35.101 17.602 12.741 1.00 0.00 C ATOM 214 C GLN A 15 33.819 17.154 13.446 1.00 0.00 C ATOM 215 O GLN A 15 33.775 17.019 14.653 1.00 0.00 O ATOM 216 CB GLN A 15 35.247 19.121 12.812 1.00 0.00 C ATOM 217 CG GLN A 15 36.575 19.536 12.177 1.00 0.00 C ATOM 218 CD GLN A 15 36.742 21.052 12.295 1.00 0.00 C ATOM 219 OE1 GLN A 15 37.188 21.700 11.368 1.00 0.00 O ATOM 220 NE2 GLN A 15 36.400 21.648 13.404 1.00 0.00 N ATOM 0 H GLN A 15 34.863 18.089 10.675 1.00 0.00 H new ATOM 0 HA GLN A 15 35.931 17.091 13.229 1.00 0.00 H new ATOM 0 HB2 GLN A 15 34.418 19.601 12.293 1.00 0.00 H new ATOM 0 HB3 GLN A 15 35.208 19.453 13.850 1.00 0.00 H new ATOM 0 HG2 GLN A 15 37.402 19.028 12.673 1.00 0.00 H new ATOM 0 HG3 GLN A 15 36.599 19.237 11.129 1.00 0.00 H new ATOM 0 HE21 GLN A 15 36.026 21.104 14.181 1.00 0.00 H new ATOM 0 HE22 GLN A 15 36.507 22.658 13.494 1.00 0.00 H new ATOM 229 N ARG A 16 32.773 16.919 12.701 1.00 0.00 N ATOM 230 CA ARG A 16 31.495 16.479 13.327 1.00 0.00 C ATOM 231 C ARG A 16 30.684 15.635 12.340 1.00 0.00 C ATOM 232 O ARG A 16 29.555 15.954 12.027 1.00 0.00 O ATOM 233 CB ARG A 16 30.749 17.772 13.664 1.00 0.00 C ATOM 234 CG ARG A 16 31.474 18.502 14.797 1.00 0.00 C ATOM 235 CD ARG A 16 30.459 19.299 15.621 1.00 0.00 C ATOM 236 NE ARG A 16 31.265 19.966 16.681 1.00 0.00 N ATOM 237 CZ ARG A 16 30.698 20.816 17.493 1.00 0.00 C ATOM 238 NH1 ARG A 16 29.639 21.478 17.113 1.00 0.00 N ATOM 239 NH2 ARG A 16 31.193 21.005 18.687 1.00 0.00 N ATOM 0 H ARG A 16 32.749 17.013 11.686 1.00 0.00 H new ATOM 0 HA ARG A 16 31.662 15.863 14.211 1.00 0.00 H new ATOM 0 HB2 ARG A 16 30.693 18.411 12.783 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.725 17.546 13.960 1.00 0.00 H new ATOM 0 HG2 ARG A 16 31.992 17.785 15.433 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.231 19.170 14.388 1.00 0.00 H new ATOM 0 HD2 ARG A 16 29.936 20.030 15.004 1.00 0.00 H new ATOM 0 HD3 ARG A 16 29.701 18.646 16.053 1.00 0.00 H new ATOM 0 HE ARG A 16 32.260 19.759 16.772 1.00 0.00 H new ATOM 0 HH11 ARG A 16 29.253 21.331 16.180 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.197 22.142 17.749 1.00 0.00 H new ATOM 0 HH21 ARG A 16 32.021 20.489 18.983 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.751 21.669 19.323 1.00 0.00 H new ATOM 253 N CYS A 17 31.256 14.564 11.847 1.00 0.00 N ATOM 254 CA CYS A 17 30.525 13.692 10.878 1.00 0.00 C ATOM 255 C CYS A 17 29.043 13.602 11.252 1.00 0.00 C ATOM 256 O CYS A 17 28.676 13.733 12.402 1.00 0.00 O ATOM 257 CB CYS A 17 31.179 12.316 11.010 1.00 0.00 C ATOM 258 SG CYS A 17 32.923 12.416 10.542 1.00 0.00 S ATOM 0 H CYS A 17 32.201 14.256 12.075 1.00 0.00 H new ATOM 0 HA CYS A 17 30.578 14.082 9.861 1.00 0.00 H new ATOM 0 HB2 CYS A 17 31.089 11.958 12.035 1.00 0.00 H new ATOM 0 HB3 CYS A 17 30.664 11.596 10.374 1.00 0.00 H new ATOM 263 N ILE A 18 28.190 13.373 10.291 1.00 0.00 N ATOM 264 CA ILE A 18 26.737 13.269 10.600 1.00 0.00 C ATOM 265 C ILE A 18 26.379 11.816 10.921 1.00 0.00 C ATOM 266 O ILE A 18 27.179 10.919 10.750 1.00 0.00 O ATOM 267 CB ILE A 18 26.020 13.734 9.331 1.00 0.00 C ATOM 268 CG1 ILE A 18 26.489 15.143 8.963 1.00 0.00 C ATOM 269 CG2 ILE A 18 24.510 13.746 9.572 1.00 0.00 C ATOM 270 CD1 ILE A 18 25.919 15.528 7.597 1.00 0.00 C ATOM 0 H ILE A 18 28.436 13.254 9.308 1.00 0.00 H new ATOM 0 HA ILE A 18 26.452 13.870 11.464 1.00 0.00 H new ATOM 0 HB ILE A 18 26.252 13.050 8.514 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.162 15.856 9.720 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.578 15.181 8.939 1.00 0.00 H new ATOM 0 HG21 ILE A 18 24.000 14.077 8.668 1.00 0.00 H new ATOM 0 HG22 ILE A 18 24.175 12.742 9.830 1.00 0.00 H new ATOM 0 HG23 ILE A 18 24.278 14.428 10.390 1.00 0.00 H new ATOM 0 HD11 ILE A 18 26.252 16.532 7.333 1.00 0.00 H new ATOM 0 HD12 ILE A 18 26.268 14.821 6.845 1.00 0.00 H new ATOM 0 HD13 ILE A 18 24.830 15.506 7.638 1.00 0.00 H new ATOM 282 N GLY A 19 25.185 11.578 11.386 1.00 0.00 N ATOM 283 CA GLY A 19 24.783 10.183 11.718 1.00 0.00 C ATOM 284 C GLY A 19 24.872 9.317 10.463 1.00 0.00 C ATOM 285 O GLY A 19 25.382 8.215 10.485 1.00 0.00 O ATOM 0 H GLY A 19 24.471 12.288 11.550 1.00 0.00 H new ATOM 0 HA2 GLY A 19 25.431 9.782 12.497 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.766 10.170 12.111 1.00 0.00 H new ATOM 289 N LEU A 20 24.370 9.813 9.373 1.00 0.00 N ATOM 290 CA LEU A 20 24.405 9.036 8.101 1.00 0.00 C ATOM 291 C LEU A 20 25.804 8.463 7.847 1.00 0.00 C ATOM 292 O LEU A 20 25.954 7.323 7.452 1.00 0.00 O ATOM 293 CB LEU A 20 24.040 10.053 7.018 1.00 0.00 C ATOM 294 CG LEU A 20 23.807 9.328 5.694 1.00 0.00 C ATOM 295 CD1 LEU A 20 22.673 8.315 5.861 1.00 0.00 C ATOM 296 CD2 LEU A 20 23.430 10.347 4.615 1.00 0.00 C ATOM 0 H LEU A 20 23.932 10.732 9.304 1.00 0.00 H new ATOM 0 HA LEU A 20 23.724 8.185 8.122 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.143 10.601 7.307 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.840 10.785 6.908 1.00 0.00 H new ATOM 0 HG LEU A 20 24.717 8.807 5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 20 22.506 7.797 4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 20 22.943 7.591 6.630 1.00 0.00 H new ATOM 0 HD13 LEU A 20 21.761 8.835 6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 20 23.263 9.831 3.669 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.519 10.868 4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 20 24.239 11.068 4.497 1.00 0.00 H new ATOM 308 N PHE A 21 26.823 9.245 8.059 1.00 0.00 N ATOM 309 CA PHE A 21 28.211 8.749 7.816 1.00 0.00 C ATOM 310 C PHE A 21 28.635 7.756 8.901 1.00 0.00 C ATOM 311 O PHE A 21 28.259 7.873 10.051 1.00 0.00 O ATOM 312 CB PHE A 21 29.094 9.997 7.866 1.00 0.00 C ATOM 313 CG PHE A 21 28.872 10.818 6.619 1.00 0.00 C ATOM 314 CD1 PHE A 21 29.459 10.431 5.409 1.00 0.00 C ATOM 315 CD2 PHE A 21 28.076 11.966 6.673 1.00 0.00 C ATOM 316 CE1 PHE A 21 29.250 11.193 4.254 1.00 0.00 C ATOM 317 CE2 PHE A 21 27.865 12.730 5.519 1.00 0.00 C ATOM 318 CZ PHE A 21 28.453 12.342 4.309 1.00 0.00 C ATOM 0 H PHE A 21 26.758 10.208 8.390 1.00 0.00 H new ATOM 0 HA PHE A 21 28.290 8.224 6.864 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.858 10.588 8.751 1.00 0.00 H new ATOM 0 HB3 PHE A 21 30.143 9.711 7.945 1.00 0.00 H new ATOM 0 HD1 PHE A 21 30.074 9.544 5.367 1.00 0.00 H new ATOM 0 HD2 PHE A 21 27.623 12.264 7.607 1.00 0.00 H new ATOM 0 HE1 PHE A 21 29.704 10.894 3.320 1.00 0.00 H new ATOM 0 HE2 PHE A 21 27.250 13.617 5.562 1.00 0.00 H new ATOM 0 HZ PHE A 21 28.291 12.930 3.418 1.00 0.00 H new ATOM 328 N HIS A 22 29.432 6.788 8.539 1.00 0.00 N ATOM 329 CA HIS A 22 29.903 5.787 9.540 1.00 0.00 C ATOM 330 C HIS A 22 31.394 5.994 9.809 1.00 0.00 C ATOM 331 O HIS A 22 32.097 6.590 9.019 1.00 0.00 O ATOM 332 CB HIS A 22 29.661 4.426 8.886 1.00 0.00 C ATOM 333 CG HIS A 22 28.182 4.184 8.764 1.00 0.00 C ATOM 334 ND1 HIS A 22 27.478 4.474 7.606 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.259 3.680 9.647 1.00 0.00 C ATOM 336 CE1 HIS A 22 26.191 4.146 7.821 1.00 0.00 C ATOM 337 NE2 HIS A 22 26.002 3.657 9.050 1.00 0.00 N ATOM 0 H HIS A 22 29.779 6.646 7.590 1.00 0.00 H new ATOM 0 HA HIS A 22 29.384 5.874 10.495 1.00 0.00 H new ATOM 0 HB2 HIS A 22 30.128 4.396 7.901 1.00 0.00 H new ATOM 0 HB3 HIS A 22 30.121 3.638 9.481 1.00 0.00 H new ATOM 0 HD2 HIS A 22 27.476 3.351 10.653 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.406 4.264 7.089 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.126 3.336 9.462 1.00 0.00 H new ATOM 345 N LYS A 23 31.886 5.513 10.917 1.00 0.00 N ATOM 346 CA LYS A 23 33.333 5.696 11.222 1.00 0.00 C ATOM 347 C LYS A 23 34.139 4.473 10.776 1.00 0.00 C ATOM 348 O LYS A 23 34.079 3.422 11.380 1.00 0.00 O ATOM 349 CB LYS A 23 33.405 5.853 12.740 1.00 0.00 C ATOM 350 CG LYS A 23 34.852 6.134 13.154 1.00 0.00 C ATOM 351 CD LYS A 23 34.928 6.278 14.673 1.00 0.00 C ATOM 352 CE LYS A 23 36.386 6.472 15.094 1.00 0.00 C ATOM 353 NZ LYS A 23 37.015 5.135 14.907 1.00 0.00 N ATOM 0 H LYS A 23 31.352 5.004 11.621 1.00 0.00 H new ATOM 0 HA LYS A 23 33.751 6.556 10.699 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.758 6.668 13.063 1.00 0.00 H new ATOM 0 HB3 LYS A 23 33.045 4.947 13.228 1.00 0.00 H new ATOM 0 HG2 LYS A 23 35.501 5.323 12.822 1.00 0.00 H new ATOM 0 HG3 LYS A 23 35.209 7.045 12.673 1.00 0.00 H new ATOM 0 HD2 LYS A 23 34.328 7.128 14.999 1.00 0.00 H new ATOM 0 HD3 LYS A 23 34.514 5.392 15.154 1.00 0.00 H new ATOM 0 HE2 LYS A 23 36.877 7.229 14.483 1.00 0.00 H new ATOM 0 HE3 LYS A 23 36.458 6.802 16.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 37.668 4.945 15.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 36.276 4.404 14.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 37.541 5.121 14.010 1.00 0.00 H new ATOM 367 N ILE A 24 34.911 4.612 9.732 1.00 0.00 N ATOM 368 CA ILE A 24 35.739 3.464 9.262 1.00 0.00 C ATOM 369 C ILE A 24 36.949 3.326 10.178 1.00 0.00 C ATOM 370 O ILE A 24 37.334 2.244 10.571 1.00 0.00 O ATOM 371 CB ILE A 24 36.181 3.836 7.846 1.00 0.00 C ATOM 372 CG1 ILE A 24 34.981 4.356 7.054 1.00 0.00 C ATOM 373 CG2 ILE A 24 36.755 2.601 7.148 1.00 0.00 C ATOM 374 CD1 ILE A 24 33.849 3.329 7.112 1.00 0.00 C ATOM 0 H ILE A 24 35.004 5.468 9.186 1.00 0.00 H new ATOM 0 HA ILE A 24 35.198 2.518 9.272 1.00 0.00 H new ATOM 0 HB ILE A 24 36.945 4.612 7.899 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.645 5.308 7.466 1.00 0.00 H new ATOM 0 HG13 ILE A 24 35.267 4.540 6.018 1.00 0.00 H new ATOM 0 HG21 ILE A 24 37.070 2.867 6.139 1.00 0.00 H new ATOM 0 HG22 ILE A 24 37.613 2.231 7.710 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.992 1.824 7.097 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.993 3.699 6.548 1.00 0.00 H new ATOM 0 HD12 ILE A 24 34.189 2.388 6.680 1.00 0.00 H new ATOM 0 HD13 ILE A 24 33.557 3.167 8.150 1.00 0.00 H new ATOM 386 N GLY A 25 37.540 4.432 10.525 1.00 0.00 N ATOM 387 CA GLY A 25 38.721 4.400 11.427 1.00 0.00 C ATOM 388 C GLY A 25 38.807 5.725 12.184 1.00 0.00 C ATOM 389 O GLY A 25 37.845 6.177 12.773 1.00 0.00 O ATOM 0 H GLY A 25 37.254 5.363 10.221 1.00 0.00 H new ATOM 0 HA2 GLY A 25 38.636 3.571 12.129 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.631 4.237 10.850 1.00 0.00 H new ATOM 393 N THR A 26 39.948 6.354 12.176 1.00 0.00 N ATOM 394 CA THR A 26 40.084 7.650 12.900 1.00 0.00 C ATOM 395 C THR A 26 40.958 8.621 12.101 1.00 0.00 C ATOM 396 O THR A 26 41.782 8.221 11.303 1.00 0.00 O ATOM 397 CB THR A 26 40.754 7.290 14.226 1.00 0.00 C ATOM 398 OG1 THR A 26 41.993 6.644 13.968 1.00 0.00 O ATOM 399 CG2 THR A 26 39.842 6.353 15.020 1.00 0.00 C ATOM 0 H THR A 26 40.790 6.029 11.701 1.00 0.00 H new ATOM 0 HA THR A 26 39.123 8.143 13.047 1.00 0.00 H new ATOM 0 HB THR A 26 40.931 8.197 14.804 1.00 0.00 H new ATOM 0 HG1 THR A 26 42.425 6.414 14.817 1.00 0.00 H new ATOM 0 HG21 THR A 26 40.319 6.096 15.966 1.00 0.00 H new ATOM 0 HG22 THR A 26 38.892 6.850 15.216 1.00 0.00 H new ATOM 0 HG23 THR A 26 39.664 5.445 14.445 1.00 0.00 H new ATOM 407 N CYS A 27 40.783 9.896 12.316 1.00 0.00 N ATOM 408 CA CYS A 27 41.601 10.900 11.579 1.00 0.00 C ATOM 409 C CYS A 27 42.338 11.794 12.572 1.00 0.00 C ATOM 410 O CYS A 27 42.394 11.510 13.751 1.00 0.00 O ATOM 411 CB CYS A 27 40.597 11.718 10.765 1.00 0.00 C ATOM 412 SG CYS A 27 39.905 10.683 9.452 1.00 0.00 S ATOM 0 H CYS A 27 40.107 10.287 12.972 1.00 0.00 H new ATOM 0 HA CYS A 27 42.353 10.435 10.941 1.00 0.00 H new ATOM 0 HB2 CYS A 27 39.800 12.085 11.412 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.086 12.592 10.335 1.00 0.00 H new ATOM 417 N ASN A 28 42.900 12.870 12.102 1.00 0.00 N ATOM 418 CA ASN A 28 43.634 13.793 13.012 1.00 0.00 C ATOM 419 C ASN A 28 42.886 13.929 14.342 1.00 0.00 C ATOM 420 O ASN A 28 41.675 13.850 14.393 1.00 0.00 O ATOM 421 CB ASN A 28 43.658 15.124 12.264 1.00 0.00 C ATOM 422 CG ASN A 28 44.588 15.011 11.053 1.00 0.00 C ATOM 423 OD1 ASN A 28 44.267 15.485 9.982 1.00 0.00 O ATOM 424 ND2 ASN A 28 45.733 14.398 11.178 1.00 0.00 N ATOM 0 H ASN A 28 42.883 13.152 11.122 1.00 0.00 H new ATOM 0 HA ASN A 28 44.636 13.439 13.254 1.00 0.00 H new ATOM 0 HB2 ASN A 28 42.652 15.390 11.940 1.00 0.00 H new ATOM 0 HB3 ASN A 28 44.000 15.920 12.926 1.00 0.00 H new ATOM 0 HD21 ASN A 28 46.358 14.317 10.376 1.00 0.00 H new ATOM 0 HD22 ASN A 28 46.003 14.000 12.077 1.00 0.00 H new ATOM 431 N PHE A 29 43.596 14.122 15.418 1.00 0.00 N ATOM 432 CA PHE A 29 42.926 14.252 16.745 1.00 0.00 C ATOM 433 C PHE A 29 41.672 15.127 16.638 1.00 0.00 C ATOM 434 O PHE A 29 40.652 14.839 17.231 1.00 0.00 O ATOM 435 CB PHE A 29 43.965 14.920 17.646 1.00 0.00 C ATOM 436 CG PHE A 29 43.431 15.001 19.056 1.00 0.00 C ATOM 437 CD1 PHE A 29 43.403 13.858 19.863 1.00 0.00 C ATOM 438 CD2 PHE A 29 42.963 16.223 19.557 1.00 0.00 C ATOM 439 CE1 PHE A 29 42.908 13.935 21.169 1.00 0.00 C ATOM 440 CE2 PHE A 29 42.467 16.300 20.864 1.00 0.00 C ATOM 441 CZ PHE A 29 42.440 15.155 21.670 1.00 0.00 C ATOM 0 H PHE A 29 44.613 14.196 15.437 1.00 0.00 H new ATOM 0 HA PHE A 29 42.600 13.287 17.133 1.00 0.00 H new ATOM 0 HB2 PHE A 29 44.895 14.352 17.630 1.00 0.00 H new ATOM 0 HB3 PHE A 29 44.195 15.919 17.275 1.00 0.00 H new ATOM 0 HD1 PHE A 29 43.764 12.916 19.477 1.00 0.00 H new ATOM 0 HD2 PHE A 29 42.985 17.106 18.935 1.00 0.00 H new ATOM 0 HE1 PHE A 29 42.887 13.052 21.791 1.00 0.00 H new ATOM 0 HE2 PHE A 29 42.106 17.242 21.250 1.00 0.00 H new ATOM 0 HZ PHE A 29 42.058 15.214 22.678 1.00 0.00 H new ATOM 451 N ARG A 30 41.741 16.198 15.896 1.00 0.00 N ATOM 452 CA ARG A 30 40.553 17.094 15.767 1.00 0.00 C ATOM 453 C ARG A 30 39.612 16.597 14.664 1.00 0.00 C ATOM 454 O ARG A 30 38.628 17.235 14.345 1.00 0.00 O ATOM 455 CB ARG A 30 41.132 18.458 15.396 1.00 0.00 C ATOM 456 CG ARG A 30 42.004 18.970 16.543 1.00 0.00 C ATOM 457 CD ARG A 30 41.119 19.291 17.749 1.00 0.00 C ATOM 458 NE ARG A 30 42.058 19.806 18.784 1.00 0.00 N ATOM 459 CZ ARG A 30 41.695 19.840 20.037 1.00 0.00 C ATOM 460 NH1 ARG A 30 40.490 20.225 20.356 1.00 0.00 N ATOM 461 NH2 ARG A 30 42.536 19.485 20.969 1.00 0.00 N ATOM 0 H ARG A 30 42.566 16.493 15.374 1.00 0.00 H new ATOM 0 HA ARG A 30 39.966 17.127 16.685 1.00 0.00 H new ATOM 0 HB2 ARG A 30 41.723 18.378 14.483 1.00 0.00 H new ATOM 0 HB3 ARG A 30 40.327 19.164 15.194 1.00 0.00 H new ATOM 0 HG2 ARG A 30 42.747 18.220 16.813 1.00 0.00 H new ATOM 0 HG3 ARG A 30 42.549 19.861 16.231 1.00 0.00 H new ATOM 0 HD2 ARG A 30 40.362 20.034 17.497 1.00 0.00 H new ATOM 0 HD3 ARG A 30 40.591 18.404 18.100 1.00 0.00 H new ATOM 0 HE ARG A 30 42.986 20.132 18.513 1.00 0.00 H new ATOM 0 HH11 ARG A 30 39.832 20.499 19.626 1.00 0.00 H new ATOM 0 HH12 ARG A 30 40.206 20.252 21.335 1.00 0.00 H new ATOM 0 HH21 ARG A 30 43.477 19.181 20.718 1.00 0.00 H new ATOM 0 HH22 ARG A 30 42.253 19.511 21.949 1.00 0.00 H new ATOM 475 N PHE A 31 39.904 15.471 14.075 1.00 0.00 N ATOM 476 CA PHE A 31 39.019 14.952 12.992 1.00 0.00 C ATOM 477 C PHE A 31 38.854 13.434 13.110 1.00 0.00 C ATOM 478 O PHE A 31 39.680 12.752 13.685 1.00 0.00 O ATOM 479 CB PHE A 31 39.741 15.311 11.693 1.00 0.00 C ATOM 480 CG PHE A 31 39.842 16.813 11.568 1.00 0.00 C ATOM 481 CD1 PHE A 31 40.921 17.494 12.147 1.00 0.00 C ATOM 482 CD2 PHE A 31 38.859 17.524 10.872 1.00 0.00 C ATOM 483 CE1 PHE A 31 41.015 18.886 12.028 1.00 0.00 C ATOM 484 CE2 PHE A 31 38.953 18.916 10.754 1.00 0.00 C ATOM 485 CZ PHE A 31 40.030 19.596 11.332 1.00 0.00 C ATOM 0 H PHE A 31 40.713 14.889 14.294 1.00 0.00 H new ATOM 0 HA PHE A 31 38.017 15.379 13.041 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.737 14.867 11.684 1.00 0.00 H new ATOM 0 HB3 PHE A 31 39.201 14.900 10.840 1.00 0.00 H new ATOM 0 HD1 PHE A 31 41.680 16.945 12.685 1.00 0.00 H new ATOM 0 HD2 PHE A 31 38.027 16.999 10.426 1.00 0.00 H new ATOM 0 HE1 PHE A 31 41.847 19.411 12.473 1.00 0.00 H new ATOM 0 HE2 PHE A 31 38.194 19.465 10.217 1.00 0.00 H new ATOM 0 HZ PHE A 31 40.102 20.670 11.241 1.00 0.00 H new ATOM 495 N LYS A 32 37.795 12.903 12.563 1.00 0.00 N ATOM 496 CA LYS A 32 37.573 11.429 12.634 1.00 0.00 C ATOM 497 C LYS A 32 37.324 10.873 11.229 1.00 0.00 C ATOM 498 O LYS A 32 36.934 11.589 10.331 1.00 0.00 O ATOM 499 CB LYS A 32 36.338 11.250 13.515 1.00 0.00 C ATOM 500 CG LYS A 32 36.690 11.621 14.957 1.00 0.00 C ATOM 501 CD LYS A 32 35.571 11.158 15.892 1.00 0.00 C ATOM 502 CE LYS A 32 35.918 11.542 17.332 1.00 0.00 C ATOM 503 NZ LYS A 32 35.989 13.031 17.326 1.00 0.00 N ATOM 0 H LYS A 32 37.072 13.426 12.069 1.00 0.00 H new ATOM 0 HA LYS A 32 38.434 10.898 13.040 1.00 0.00 H new ATOM 0 HB2 LYS A 32 35.524 11.879 13.153 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.989 10.219 13.467 1.00 0.00 H new ATOM 0 HG2 LYS A 32 37.633 11.156 15.243 1.00 0.00 H new ATOM 0 HG3 LYS A 32 36.827 12.699 15.043 1.00 0.00 H new ATOM 0 HD2 LYS A 32 34.626 11.616 15.600 1.00 0.00 H new ATOM 0 HD3 LYS A 32 35.440 10.079 15.814 1.00 0.00 H new ATOM 0 HE2 LYS A 32 35.160 11.186 18.029 1.00 0.00 H new ATOM 0 HE3 LYS A 32 36.867 11.103 17.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.766 13.393 18.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 36.948 13.332 17.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 35.303 13.409 16.642 1.00 0.00 H new ATOM 517 N CYS A 33 37.551 9.605 11.033 1.00 0.00 N ATOM 518 CA CYS A 33 37.336 9.010 9.681 1.00 0.00 C ATOM 519 C CYS A 33 35.855 8.701 9.449 1.00 0.00 C ATOM 520 O CYS A 33 35.215 8.033 10.235 1.00 0.00 O ATOM 521 CB CYS A 33 38.162 7.723 9.687 1.00 0.00 C ATOM 522 SG CYS A 33 38.108 6.961 8.047 1.00 0.00 S ATOM 0 H CYS A 33 37.876 8.954 11.748 1.00 0.00 H new ATOM 0 HA CYS A 33 37.635 9.689 8.882 1.00 0.00 H new ATOM 0 HB2 CYS A 33 39.193 7.942 9.964 1.00 0.00 H new ATOM 0 HB3 CYS A 33 37.771 7.032 10.434 1.00 0.00 H new ATOM 527 N CYS A 34 35.312 9.185 8.364 1.00 0.00 N ATOM 528 CA CYS A 34 33.876 8.925 8.061 1.00 0.00 C ATOM 529 C CYS A 34 33.694 8.692 6.560 1.00 0.00 C ATOM 530 O CYS A 34 34.308 9.349 5.743 1.00 0.00 O ATOM 531 CB CYS A 34 33.142 10.193 8.501 1.00 0.00 C ATOM 532 SG CYS A 34 33.463 10.491 10.257 1.00 0.00 S ATOM 0 H CYS A 34 35.804 9.751 7.673 1.00 0.00 H new ATOM 0 HA CYS A 34 33.497 8.040 8.571 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.477 11.045 7.909 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.071 10.086 8.328 1.00 0.00 H new ATOM 537 N LYS A 35 32.860 7.762 6.188 1.00 0.00 N ATOM 538 CA LYS A 35 32.650 7.493 4.738 1.00 0.00 C ATOM 539 C LYS A 35 31.159 7.319 4.440 1.00 0.00 C ATOM 540 O LYS A 35 30.389 6.915 5.289 1.00 0.00 O ATOM 541 CB LYS A 35 33.407 6.194 4.463 1.00 0.00 C ATOM 542 CG LYS A 35 33.421 5.920 2.958 1.00 0.00 C ATOM 543 CD LYS A 35 34.264 4.676 2.673 1.00 0.00 C ATOM 544 CE LYS A 35 34.285 4.409 1.166 1.00 0.00 C ATOM 545 NZ LYS A 35 32.955 3.808 0.864 1.00 0.00 N ATOM 0 H LYS A 35 32.316 7.178 6.823 1.00 0.00 H new ATOM 0 HA LYS A 35 33.004 8.312 4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 35 34.427 6.269 4.839 1.00 0.00 H new ATOM 0 HB3 LYS A 35 32.933 5.366 4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 35 32.404 5.774 2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 35 33.829 6.779 2.425 1.00 0.00 H new ATOM 0 HD2 LYS A 35 35.280 4.819 3.042 1.00 0.00 H new ATOM 0 HD3 LYS A 35 33.852 3.816 3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 35 34.439 5.330 0.604 1.00 0.00 H new ATOM 0 HE3 LYS A 35 35.095 3.731 0.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 33.084 2.839 0.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 32.379 3.786 1.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 32.472 4.379 0.141 1.00 0.00 H new ATOM 559 N PHE A 36 30.748 7.617 3.240 1.00 0.00 N ATOM 560 CA PHE A 36 29.308 7.465 2.889 1.00 0.00 C ATOM 561 C PHE A 36 28.887 6.000 3.027 1.00 0.00 C ATOM 562 O PHE A 36 29.714 5.118 3.155 1.00 0.00 O ATOM 563 CB PHE A 36 29.207 7.915 1.432 1.00 0.00 C ATOM 564 CG PHE A 36 29.313 9.419 1.353 1.00 0.00 C ATOM 565 CD1 PHE A 36 28.175 10.211 1.554 1.00 0.00 C ATOM 566 CD2 PHE A 36 30.546 10.022 1.079 1.00 0.00 C ATOM 567 CE1 PHE A 36 28.272 11.606 1.479 1.00 0.00 C ATOM 568 CE2 PHE A 36 30.642 11.417 1.005 1.00 0.00 C ATOM 569 CZ PHE A 36 29.505 12.209 1.204 1.00 0.00 C ATOM 0 H PHE A 36 31.345 7.959 2.487 1.00 0.00 H new ATOM 0 HA PHE A 36 28.658 8.048 3.541 1.00 0.00 H new ATOM 0 HB2 PHE A 36 30.000 7.454 0.844 1.00 0.00 H new ATOM 0 HB3 PHE A 36 28.260 7.585 1.005 1.00 0.00 H new ATOM 0 HD1 PHE A 36 27.224 9.746 1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 36 31.423 9.411 0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 36 27.395 12.217 1.633 1.00 0.00 H new ATOM 0 HE2 PHE A 36 31.594 11.882 0.794 1.00 0.00 H new ATOM 0 HZ PHE A 36 29.579 13.285 1.145 1.00 0.00 H new ATOM 579 N GLN A 37 27.611 5.731 3.003 1.00 0.00 N ATOM 580 CA GLN A 37 27.146 4.319 3.133 1.00 0.00 C ATOM 581 C GLN A 37 27.709 3.471 1.989 1.00 0.00 C ATOM 582 O GLN A 37 28.076 4.046 0.977 1.00 0.00 O ATOM 583 CB GLN A 37 25.621 4.391 3.046 1.00 0.00 C ATOM 584 CG GLN A 37 25.074 5.102 4.284 1.00 0.00 C ATOM 585 CD GLN A 37 23.546 5.151 4.211 1.00 0.00 C ATOM 586 OE1 GLN A 37 22.968 4.906 3.171 1.00 0.00 O ATOM 587 NE2 GLN A 37 22.861 5.458 5.280 1.00 0.00 N ATOM 588 OXT GLN A 37 27.761 2.262 2.143 1.00 0.00 O ATOM 0 H GLN A 37 26.871 6.425 2.899 1.00 0.00 H new ATOM 0 HA GLN A 37 27.478 3.860 4.064 1.00 0.00 H new ATOM 0 HB2 GLN A 37 25.322 4.926 2.144 1.00 0.00 H new ATOM 0 HB3 GLN A 37 25.202 3.387 2.975 1.00 0.00 H new ATOM 0 HG2 GLN A 37 25.389 4.578 5.186 1.00 0.00 H new ATOM 0 HG3 GLN A 37 25.478 6.112 4.345 1.00 0.00 H new ATOM 0 HE21 GLN A 37 23.345 5.664 6.154 1.00 0.00 H new ATOM 0 HE22 GLN A 37 21.842 5.492 5.241 1.00 0.00 H new