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= -0.0248 K(o=-0.025,f=-1.9!) USER MOD Single : A 22 HIS : no HD1:sc= -0.0917 K(o=-0.092,f=-0.63) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.275 USER MOD Single : A 28 ASN : amide:sc= -0.104 K(o=-0.1,f=-1.4!) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0.0454 (180deg=0.0266) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.336 K(o=-0.34,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 45.105 4.369 5.097 1.00 0.00 N ATOM 75 CA ALA A 5 44.992 5.808 4.726 1.00 0.00 C ATOM 76 C ALA A 5 43.567 6.308 4.971 1.00 0.00 C ATOM 77 O ALA A 5 42.660 6.019 4.216 1.00 0.00 O ATOM 78 CB ALA A 5 45.329 5.860 3.238 1.00 0.00 C ATOM 0 HA ALA A 5 45.655 6.440 5.317 1.00 0.00 H new ATOM 0 HB1 ALA A 5 45.268 6.890 2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 5 46.339 5.482 3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 5 44.621 5.245 2.683 1.00 0.00 H new ATOM 84 N CYS A 6 43.365 7.058 6.018 1.00 0.00 N ATOM 85 CA CYS A 6 41.998 7.577 6.310 1.00 0.00 C ATOM 86 C CYS A 6 41.510 8.452 5.153 1.00 0.00 C ATOM 87 O CYS A 6 40.325 8.593 4.925 1.00 0.00 O ATOM 88 CB CYS A 6 42.150 8.411 7.582 1.00 0.00 C ATOM 89 SG CYS A 6 40.536 9.082 8.055 1.00 0.00 S ATOM 0 H CYS A 6 44.086 7.334 6.684 1.00 0.00 H new ATOM 0 HA CYS A 6 41.271 6.775 6.435 1.00 0.00 H new ATOM 0 HB2 CYS A 6 42.551 7.796 8.388 1.00 0.00 H new ATOM 0 HB3 CYS A 6 42.859 9.222 7.416 1.00 0.00 H new ATOM 94 N TYR A 7 42.415 9.039 4.421 1.00 0.00 N ATOM 95 CA TYR A 7 42.002 9.903 3.279 1.00 0.00 C ATOM 96 C TYR A 7 41.312 9.061 2.203 1.00 0.00 C ATOM 97 O TYR A 7 40.385 9.502 1.555 1.00 0.00 O ATOM 98 CB TYR A 7 43.303 10.497 2.742 1.00 0.00 C ATOM 99 CG TYR A 7 43.006 11.314 1.507 1.00 0.00 C ATOM 100 CD1 TYR A 7 42.395 12.568 1.629 1.00 0.00 C ATOM 101 CD2 TYR A 7 43.336 10.816 0.241 1.00 0.00 C ATOM 102 CE1 TYR A 7 42.115 13.324 0.484 1.00 0.00 C ATOM 103 CE2 TYR A 7 43.056 11.573 -0.904 1.00 0.00 C ATOM 104 CZ TYR A 7 42.445 12.826 -0.782 1.00 0.00 C ATOM 105 OH TYR A 7 42.169 13.571 -1.910 1.00 0.00 O ATOM 0 H TYR A 7 43.422 8.958 4.563 1.00 0.00 H new ATOM 0 HA TYR A 7 41.295 10.676 3.580 1.00 0.00 H new ATOM 0 HB2 TYR A 7 43.772 11.122 3.502 1.00 0.00 H new ATOM 0 HB3 TYR A 7 44.009 9.701 2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 7 42.140 12.952 2.606 1.00 0.00 H new ATOM 0 HD2 TYR A 7 43.806 9.848 0.147 1.00 0.00 H new ATOM 0 HE1 TYR A 7 41.644 14.292 0.578 1.00 0.00 H new ATOM 0 HE2 TYR A 7 43.312 11.190 -1.881 1.00 0.00 H new ATOM 0 HH TYR A 7 42.463 13.081 -2.706 1.00 0.00 H new ATOM 115 N ARG A 8 41.761 7.851 2.009 1.00 0.00 N ATOM 116 CA ARG A 8 41.133 6.979 0.975 1.00 0.00 C ATOM 117 C ARG A 8 40.158 6.003 1.637 1.00 0.00 C ATOM 118 O ARG A 8 38.992 5.949 1.298 1.00 0.00 O ATOM 119 CB ARG A 8 42.298 6.226 0.335 1.00 0.00 C ATOM 120 CG ARG A 8 43.262 7.229 -0.302 1.00 0.00 C ATOM 121 CD ARG A 8 42.554 7.963 -1.442 1.00 0.00 C ATOM 122 NE ARG A 8 42.207 6.900 -2.426 1.00 0.00 N ATOM 123 CZ ARG A 8 41.710 7.225 -3.589 1.00 0.00 C ATOM 124 NH1 ARG A 8 41.947 8.406 -4.092 1.00 0.00 N ATOM 125 NH2 ARG A 8 40.978 6.370 -4.248 1.00 0.00 N ATOM 0 H ARG A 8 42.535 7.428 2.521 1.00 0.00 H new ATOM 0 HA ARG A 8 40.564 7.547 0.239 1.00 0.00 H new ATOM 0 HB2 ARG A 8 42.818 5.632 1.086 1.00 0.00 H new ATOM 0 HB3 ARG A 8 41.927 5.532 -0.419 1.00 0.00 H new ATOM 0 HG2 ARG A 8 43.607 7.943 0.446 1.00 0.00 H new ATOM 0 HG3 ARG A 8 44.144 6.712 -0.680 1.00 0.00 H new ATOM 0 HD2 ARG A 8 41.662 8.478 -1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 8 43.201 8.718 -1.888 1.00 0.00 H new ATOM 0 HE ARG A 8 42.358 5.919 -2.192 1.00 0.00 H new ATOM 0 HH11 ARG A 8 42.520 9.074 -3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 8 41.559 8.661 -5.000 1.00 0.00 H new ATOM 0 HH21 ARG A 8 40.794 5.447 -3.855 1.00 0.00 H new ATOM 0 HH22 ARG A 8 40.590 6.624 -5.156 1.00 0.00 H new ATOM 139 N GLU A 9 40.625 5.235 2.581 1.00 0.00 N ATOM 140 CA GLU A 9 39.724 4.267 3.266 1.00 0.00 C ATOM 141 C GLU A 9 38.908 4.985 4.344 1.00 0.00 C ATOM 142 O GLU A 9 37.819 4.572 4.691 1.00 0.00 O ATOM 143 CB GLU A 9 40.658 3.233 3.897 1.00 0.00 C ATOM 144 CG GLU A 9 41.504 2.581 2.803 1.00 0.00 C ATOM 145 CD GLU A 9 40.654 1.565 2.038 1.00 0.00 C ATOM 146 OE1 GLU A 9 39.440 1.655 2.124 1.00 0.00 O ATOM 147 OE2 GLU A 9 41.230 0.716 1.379 1.00 0.00 O ATOM 0 H GLU A 9 41.591 5.236 2.908 1.00 0.00 H new ATOM 0 HA GLU A 9 39.013 3.805 2.581 1.00 0.00 H new ATOM 0 HB2 GLU A 9 41.303 3.711 4.635 1.00 0.00 H new ATOM 0 HB3 GLU A 9 40.078 2.475 4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 9 41.883 3.341 2.120 1.00 0.00 H new ATOM 0 HG3 GLU A 9 42.370 2.088 3.244 1.00 0.00 H new ATOM 154 N GLY A 10 39.425 6.061 4.873 1.00 0.00 N ATOM 155 CA GLY A 10 38.679 6.807 5.924 1.00 0.00 C ATOM 156 C GLY A 10 37.781 7.857 5.265 1.00 0.00 C ATOM 157 O GLY A 10 37.203 8.697 5.927 1.00 0.00 O ATOM 0 H GLY A 10 40.332 6.455 4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 10 38.077 6.118 6.516 1.00 0.00 H new ATOM 0 HA3 GLY A 10 39.378 7.288 6.608 1.00 0.00 H new ATOM 161 N GLY A 11 37.661 7.820 3.966 1.00 0.00 N ATOM 162 CA GLY A 11 36.802 8.818 3.268 1.00 0.00 C ATOM 163 C GLY A 11 37.290 10.230 3.599 1.00 0.00 C ATOM 164 O GLY A 11 38.401 10.604 3.277 1.00 0.00 O ATOM 0 H GLY A 11 38.121 7.142 3.358 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.836 8.653 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 11 35.763 8.699 3.576 1.00 0.00 H new ATOM 168 N GLU A 12 36.470 11.017 4.240 1.00 0.00 N ATOM 169 CA GLU A 12 36.890 12.406 4.591 1.00 0.00 C ATOM 170 C GLU A 12 36.853 12.605 6.108 1.00 0.00 C ATOM 171 O GLU A 12 36.006 12.068 6.794 1.00 0.00 O ATOM 172 CB GLU A 12 35.865 13.314 3.917 1.00 0.00 C ATOM 173 CG GLU A 12 35.946 13.141 2.400 1.00 0.00 C ATOM 174 CD GLU A 12 34.756 13.845 1.748 1.00 0.00 C ATOM 175 OE1 GLU A 12 33.876 14.275 2.476 1.00 0.00 O ATOM 176 OE2 GLU A 12 34.743 13.943 0.532 1.00 0.00 O ATOM 0 H GLU A 12 35.528 10.760 4.536 1.00 0.00 H new ATOM 0 HA GLU A 12 37.907 12.620 4.264 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.862 13.071 4.268 1.00 0.00 H new ATOM 0 HB3 GLU A 12 36.053 14.354 4.185 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.880 13.558 2.024 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.943 12.082 2.142 1.00 0.00 H new ATOM 183 N CYS A 13 37.759 13.381 6.635 1.00 0.00 N ATOM 184 CA CYS A 13 37.767 13.621 8.105 1.00 0.00 C ATOM 185 C CYS A 13 36.984 14.897 8.423 1.00 0.00 C ATOM 186 O CYS A 13 37.250 15.951 7.881 1.00 0.00 O ATOM 187 CB CYS A 13 39.241 13.779 8.478 1.00 0.00 C ATOM 188 SG CYS A 13 40.141 12.274 8.031 1.00 0.00 S ATOM 0 H CYS A 13 38.493 13.859 6.112 1.00 0.00 H new ATOM 0 HA CYS A 13 37.300 12.810 8.664 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.668 14.638 7.961 1.00 0.00 H new ATOM 0 HB3 CYS A 13 39.338 13.970 9.547 1.00 0.00 H new ATOM 193 N LEU A 14 36.011 14.809 9.289 1.00 0.00 N ATOM 194 CA LEU A 14 35.204 16.018 9.625 1.00 0.00 C ATOM 195 C LEU A 14 35.140 16.215 11.142 1.00 0.00 C ATOM 196 O LEU A 14 35.449 15.324 11.908 1.00 0.00 O ATOM 197 CB LEU A 14 33.812 15.721 9.061 1.00 0.00 C ATOM 198 CG LEU A 14 32.982 17.008 9.000 1.00 0.00 C ATOM 199 CD1 LEU A 14 33.817 18.132 8.383 1.00 0.00 C ATOM 200 CD2 LEU A 14 31.741 16.772 8.139 1.00 0.00 C ATOM 0 H LEU A 14 35.740 13.955 9.777 1.00 0.00 H new ATOM 0 HA LEU A 14 35.632 16.931 9.211 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.900 15.288 8.064 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.308 14.983 9.686 1.00 0.00 H new ATOM 0 HG LEU A 14 32.682 17.291 10.009 1.00 0.00 H new ATOM 0 HD11 LEU A 14 33.224 19.045 8.341 1.00 0.00 H new ATOM 0 HD12 LEU A 14 34.704 18.303 8.993 1.00 0.00 H new ATOM 0 HD13 LEU A 14 34.119 17.849 7.375 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.150 17.687 8.095 1.00 0.00 H new ATOM 0 HD22 LEU A 14 32.046 16.488 7.132 1.00 0.00 H new ATOM 0 HD23 LEU A 14 31.142 15.973 8.576 1.00 0.00 H new ATOM 212 N GLN A 15 34.736 17.378 11.580 1.00 0.00 N ATOM 213 CA GLN A 15 34.648 17.634 13.047 1.00 0.00 C ATOM 214 C GLN A 15 33.441 16.894 13.630 1.00 0.00 C ATOM 215 O GLN A 15 33.517 16.293 14.684 1.00 0.00 O ATOM 216 CB GLN A 15 34.472 19.148 13.175 1.00 0.00 C ATOM 217 CG GLN A 15 35.784 19.842 12.804 1.00 0.00 C ATOM 218 CD GLN A 15 35.544 21.344 12.642 1.00 0.00 C ATOM 219 OE1 GLN A 15 34.436 21.770 12.383 1.00 0.00 O ATOM 220 NE2 GLN A 15 36.545 22.170 12.783 1.00 0.00 N ATOM 0 H GLN A 15 34.463 18.161 10.986 1.00 0.00 H new ATOM 0 HA GLN A 15 35.528 17.285 13.588 1.00 0.00 H new ATOM 0 HB2 GLN A 15 33.669 19.489 12.521 1.00 0.00 H new ATOM 0 HB3 GLN A 15 34.185 19.408 14.194 1.00 0.00 H new ATOM 0 HG2 GLN A 15 36.532 19.665 13.577 1.00 0.00 H new ATOM 0 HG3 GLN A 15 36.178 19.425 11.877 1.00 0.00 H new ATOM 0 HE21 GLN A 15 37.475 21.812 13.000 1.00 0.00 H new ATOM 0 HE22 GLN A 15 36.397 23.174 12.676 1.00 0.00 H new ATOM 229 N ARG A 16 32.332 16.925 12.945 1.00 0.00 N ATOM 230 CA ARG A 16 31.121 16.215 13.446 1.00 0.00 C ATOM 231 C ARG A 16 30.653 15.202 12.398 1.00 0.00 C ATOM 232 O ARG A 16 29.574 15.316 11.852 1.00 0.00 O ATOM 233 CB ARG A 16 30.073 17.308 13.651 1.00 0.00 C ATOM 234 CG ARG A 16 30.574 18.300 14.703 1.00 0.00 C ATOM 235 CD ARG A 16 29.471 19.312 15.021 1.00 0.00 C ATOM 236 NE ARG A 16 30.000 20.102 16.170 1.00 0.00 N ATOM 237 CZ ARG A 16 29.755 19.717 17.393 1.00 0.00 C ATOM 238 NH1 ARG A 16 29.496 18.462 17.642 1.00 0.00 N ATOM 239 NH2 ARG A 16 29.772 20.586 18.367 1.00 0.00 N ATOM 0 H ARG A 16 32.211 17.413 12.057 1.00 0.00 H new ATOM 0 HA ARG A 16 31.307 15.664 14.368 1.00 0.00 H new ATOM 0 HB2 ARG A 16 29.881 17.824 12.710 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.129 16.867 13.971 1.00 0.00 H new ATOM 0 HG2 ARG A 16 30.866 17.768 15.609 1.00 0.00 H new ATOM 0 HG3 ARG A 16 31.461 18.817 14.337 1.00 0.00 H new ATOM 0 HD2 ARG A 16 29.262 19.952 14.164 1.00 0.00 H new ATOM 0 HD3 ARG A 16 28.538 18.812 15.281 1.00 0.00 H new ATOM 0 HE ARG A 16 30.553 20.942 16.000 1.00 0.00 H new ATOM 0 HH11 ARG A 16 29.485 17.783 16.881 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.305 18.161 18.597 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.977 21.566 18.172 1.00 0.00 H new ATOM 0 HH22 ARG A 16 29.580 20.285 19.323 1.00 0.00 H new ATOM 253 N CYS A 17 31.474 14.225 12.109 1.00 0.00 N ATOM 254 CA CYS A 17 31.115 13.195 11.088 1.00 0.00 C ATOM 255 C CYS A 17 29.615 12.897 11.109 1.00 0.00 C ATOM 256 O CYS A 17 29.075 12.438 12.095 1.00 0.00 O ATOM 257 CB CYS A 17 31.904 11.951 11.490 1.00 0.00 C ATOM 258 SG CYS A 17 31.670 10.662 10.243 1.00 0.00 S ATOM 0 H CYS A 17 32.388 14.096 12.542 1.00 0.00 H new ATOM 0 HA CYS A 17 31.350 13.532 10.078 1.00 0.00 H new ATOM 0 HB2 CYS A 17 32.963 12.193 11.584 1.00 0.00 H new ATOM 0 HB3 CYS A 17 31.570 11.594 12.465 1.00 0.00 H new ATOM 263 N ILE A 18 28.940 13.150 10.022 1.00 0.00 N ATOM 264 CA ILE A 18 27.476 12.876 9.975 1.00 0.00 C ATOM 265 C ILE A 18 27.212 11.392 10.245 1.00 0.00 C ATOM 266 O ILE A 18 28.119 10.584 10.259 1.00 0.00 O ATOM 267 CB ILE A 18 27.049 13.256 8.557 1.00 0.00 C ATOM 268 CG1 ILE A 18 27.821 12.408 7.543 1.00 0.00 C ATOM 269 CG2 ILE A 18 27.351 14.736 8.316 1.00 0.00 C ATOM 270 CD1 ILE A 18 27.160 12.535 6.169 1.00 0.00 C ATOM 0 H ILE A 18 29.338 13.534 9.165 1.00 0.00 H new ATOM 0 HA ILE A 18 26.921 13.437 10.727 1.00 0.00 H new ATOM 0 HB ILE A 18 25.980 13.076 8.440 1.00 0.00 H new ATOM 0 HG12 ILE A 18 28.859 12.737 7.492 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.833 11.365 7.858 1.00 0.00 H new ATOM 0 HG21 ILE A 18 27.047 15.009 7.305 1.00 0.00 H new ATOM 0 HG22 ILE A 18 26.801 15.342 9.036 1.00 0.00 H new ATOM 0 HG23 ILE A 18 28.420 14.913 8.434 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.708 11.932 5.445 1.00 0.00 H new ATOM 0 HD12 ILE A 18 26.129 12.185 6.227 1.00 0.00 H new ATOM 0 HD13 ILE A 18 27.171 13.579 5.855 1.00 0.00 H new ATOM 282 N GLY A 19 25.978 11.027 10.464 1.00 0.00 N ATOM 283 CA GLY A 19 25.661 9.596 10.739 1.00 0.00 C ATOM 284 C GLY A 19 25.683 8.803 9.432 1.00 0.00 C ATOM 285 O GLY A 19 26.316 7.772 9.329 1.00 0.00 O ATOM 0 H GLY A 19 25.176 11.657 10.464 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.386 9.181 11.440 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.681 9.514 11.209 1.00 0.00 H new ATOM 289 N LEU A 20 24.993 9.280 8.438 1.00 0.00 N ATOM 290 CA LEU A 20 24.962 8.563 7.130 1.00 0.00 C ATOM 291 C LEU A 20 26.351 8.029 6.777 1.00 0.00 C ATOM 292 O LEU A 20 26.493 6.997 6.151 1.00 0.00 O ATOM 293 CB LEU A 20 24.524 9.618 6.116 1.00 0.00 C ATOM 294 CG LEU A 20 24.355 8.966 4.744 1.00 0.00 C ATOM 295 CD1 LEU A 20 23.219 7.942 4.804 1.00 0.00 C ATOM 296 CD2 LEU A 20 24.020 10.042 3.709 1.00 0.00 C ATOM 0 H LEU A 20 24.445 10.140 8.472 1.00 0.00 H new ATOM 0 HA LEU A 20 24.291 7.704 7.149 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.586 10.074 6.432 1.00 0.00 H new ATOM 0 HB3 LEU A 20 25.264 10.416 6.063 1.00 0.00 H new ATOM 0 HG LEU A 20 25.280 8.465 4.461 1.00 0.00 H new ATOM 0 HD11 LEU A 20 23.097 7.476 3.826 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.457 7.177 5.543 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.292 8.442 5.085 1.00 0.00 H new ATOM 0 HD21 LEU A 20 23.899 9.579 2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 20 23.094 10.542 3.991 1.00 0.00 H new ATOM 0 HD23 LEU A 20 24.829 10.772 3.668 1.00 0.00 H new ATOM 308 N PHE A 21 27.377 8.728 7.172 1.00 0.00 N ATOM 309 CA PHE A 21 28.760 8.269 6.859 1.00 0.00 C ATOM 310 C PHE A 21 29.304 7.403 8.001 1.00 0.00 C ATOM 311 O PHE A 21 29.490 7.868 9.108 1.00 0.00 O ATOM 312 CB PHE A 21 29.576 9.557 6.718 1.00 0.00 C ATOM 313 CG PHE A 21 29.260 10.229 5.396 1.00 0.00 C ATOM 314 CD1 PHE A 21 28.145 9.831 4.646 1.00 0.00 C ATOM 315 CD2 PHE A 21 30.087 11.255 4.925 1.00 0.00 C ATOM 316 CE1 PHE A 21 27.859 10.459 3.428 1.00 0.00 C ATOM 317 CE2 PHE A 21 29.800 11.885 3.707 1.00 0.00 C ATOM 318 CZ PHE A 21 28.685 11.487 2.958 1.00 0.00 C ATOM 0 H PHE A 21 27.319 9.599 7.699 1.00 0.00 H new ATOM 0 HA PHE A 21 28.802 7.658 5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 21 29.349 10.233 7.542 1.00 0.00 H new ATOM 0 HB3 PHE A 21 30.641 9.331 6.775 1.00 0.00 H new ATOM 0 HD1 PHE A 21 27.506 9.039 5.008 1.00 0.00 H new ATOM 0 HD2 PHE A 21 30.948 11.562 5.501 1.00 0.00 H new ATOM 0 HE1 PHE A 21 27.000 10.150 2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 21 30.438 12.678 3.345 1.00 0.00 H new ATOM 0 HZ PHE A 21 28.463 11.973 2.019 1.00 0.00 H new ATOM 328 N HIS A 22 29.558 6.149 7.740 1.00 0.00 N ATOM 329 CA HIS A 22 30.088 5.256 8.812 1.00 0.00 C ATOM 330 C HIS A 22 31.493 5.700 9.226 1.00 0.00 C ATOM 331 O HIS A 22 32.306 6.071 8.404 1.00 0.00 O ATOM 332 CB HIS A 22 30.127 3.862 8.185 1.00 0.00 C ATOM 333 CG HIS A 22 30.510 2.852 9.231 1.00 0.00 C ATOM 334 ND1 HIS A 22 31.831 2.601 9.569 1.00 0.00 N ATOM 335 CD2 HIS A 22 29.756 2.022 10.025 1.00 0.00 C ATOM 336 CE1 HIS A 22 31.833 1.656 10.526 1.00 0.00 C ATOM 337 NE2 HIS A 22 30.593 1.269 10.842 1.00 0.00 N ATOM 0 H HIS A 22 29.422 5.704 6.832 1.00 0.00 H new ATOM 0 HA HIS A 22 29.472 5.280 9.711 1.00 0.00 H new ATOM 0 HB2 HIS A 22 29.153 3.614 7.764 1.00 0.00 H new ATOM 0 HB3 HIS A 22 30.844 3.841 7.364 1.00 0.00 H new ATOM 0 HD2 HIS A 22 28.678 1.963 10.016 1.00 0.00 H new ATOM 0 HE1 HIS A 22 32.727 1.258 10.983 1.00 0.00 H new ATOM 0 HE2 HIS A 22 30.319 0.571 11.534 1.00 0.00 H new ATOM 345 N LYS A 23 31.785 5.663 10.498 1.00 0.00 N ATOM 346 CA LYS A 23 33.137 6.081 10.968 1.00 0.00 C ATOM 347 C LYS A 23 34.001 4.851 11.255 1.00 0.00 C ATOM 348 O LYS A 23 33.797 4.152 12.227 1.00 0.00 O ATOM 349 CB LYS A 23 32.885 6.871 12.253 1.00 0.00 C ATOM 350 CG LYS A 23 34.217 7.381 12.807 1.00 0.00 C ATOM 351 CD LYS A 23 33.971 8.130 14.119 1.00 0.00 C ATOM 352 CE LYS A 23 33.423 7.160 15.167 1.00 0.00 C ATOM 353 NZ LYS A 23 33.307 7.968 16.413 1.00 0.00 N ATOM 0 H LYS A 23 31.145 5.361 11.233 1.00 0.00 H new ATOM 0 HA LYS A 23 33.667 6.674 10.223 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.217 7.709 12.052 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.390 6.239 12.990 1.00 0.00 H new ATOM 0 HG2 LYS A 23 34.897 6.546 12.975 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.695 8.041 12.083 1.00 0.00 H new ATOM 0 HD2 LYS A 23 34.899 8.578 14.473 1.00 0.00 H new ATOM 0 HD3 LYS A 23 33.265 8.945 13.958 1.00 0.00 H new ATOM 0 HE2 LYS A 23 32.456 6.758 14.866 1.00 0.00 H new ATOM 0 HE3 LYS A 23 34.092 6.311 15.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 32.937 7.372 17.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 34.244 8.332 16.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 32.659 8.765 16.251 1.00 0.00 H new ATOM 367 N ILE A 24 34.968 4.584 10.419 1.00 0.00 N ATOM 368 CA ILE A 24 35.847 3.402 10.649 1.00 0.00 C ATOM 369 C ILE A 24 36.754 3.652 11.858 1.00 0.00 C ATOM 370 O ILE A 24 37.174 2.732 12.533 1.00 0.00 O ATOM 371 CB ILE A 24 36.679 3.272 9.371 1.00 0.00 C ATOM 372 CG1 ILE A 24 37.584 4.496 9.224 1.00 0.00 C ATOM 373 CG2 ILE A 24 35.745 3.178 8.162 1.00 0.00 C ATOM 374 CD1 ILE A 24 38.666 4.210 8.181 1.00 0.00 C ATOM 0 H ILE A 24 35.187 5.133 9.588 1.00 0.00 H new ATOM 0 HA ILE A 24 35.279 2.495 10.857 1.00 0.00 H new ATOM 0 HB ILE A 24 37.292 2.373 9.427 1.00 0.00 H new ATOM 0 HG12 ILE A 24 36.995 5.363 8.924 1.00 0.00 H new ATOM 0 HG13 ILE A 24 38.043 4.739 10.182 1.00 0.00 H new ATOM 0 HG21 ILE A 24 36.337 3.085 7.251 1.00 0.00 H new ATOM 0 HG22 ILE A 24 35.101 2.305 8.267 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.131 4.077 8.106 1.00 0.00 H new ATOM 0 HD11 ILE A 24 39.311 5.083 8.077 1.00 0.00 H new ATOM 0 HD12 ILE A 24 39.262 3.355 8.500 1.00 0.00 H new ATOM 0 HD13 ILE A 24 38.198 3.988 7.222 1.00 0.00 H new ATOM 386 N GLY A 25 37.056 4.890 12.136 1.00 0.00 N ATOM 387 CA GLY A 25 37.933 5.206 13.299 1.00 0.00 C ATOM 388 C GLY A 25 38.167 6.717 13.356 1.00 0.00 C ATOM 389 O GLY A 25 37.253 7.501 13.192 1.00 0.00 O ATOM 0 H GLY A 25 36.732 5.699 11.606 1.00 0.00 H new ATOM 0 HA2 GLY A 25 37.469 4.863 14.224 1.00 0.00 H new ATOM 0 HA3 GLY A 25 38.884 4.682 13.206 1.00 0.00 H new ATOM 393 N THR A 26 39.384 7.134 13.578 1.00 0.00 N ATOM 394 CA THR A 26 39.667 8.598 13.634 1.00 0.00 C ATOM 395 C THR A 26 40.815 8.955 12.695 1.00 0.00 C ATOM 396 O THR A 26 41.539 8.100 12.225 1.00 0.00 O ATOM 397 CB THR A 26 40.058 8.904 15.082 1.00 0.00 C ATOM 398 OG1 THR A 26 40.827 10.099 15.116 1.00 0.00 O ATOM 399 CG2 THR A 26 40.882 7.752 15.664 1.00 0.00 C ATOM 0 H THR A 26 40.192 6.528 13.722 1.00 0.00 H new ATOM 0 HA THR A 26 38.799 9.179 13.323 1.00 0.00 H new ATOM 0 HB THR A 26 39.153 9.027 15.677 1.00 0.00 H new ATOM 0 HG1 THR A 26 41.078 10.300 16.042 1.00 0.00 H new ATOM 0 HG21 THR A 26 41.153 7.983 16.694 1.00 0.00 H new ATOM 0 HG22 THR A 26 40.293 6.835 15.641 1.00 0.00 H new ATOM 0 HG23 THR A 26 41.787 7.617 15.072 1.00 0.00 H new ATOM 407 N CYS A 27 40.988 10.216 12.431 1.00 0.00 N ATOM 408 CA CYS A 27 42.093 10.647 11.531 1.00 0.00 C ATOM 409 C CYS A 27 43.264 11.164 12.365 1.00 0.00 C ATOM 410 O CYS A 27 43.227 11.143 13.580 1.00 0.00 O ATOM 411 CB CYS A 27 41.502 11.778 10.685 1.00 0.00 C ATOM 412 SG CYS A 27 40.111 11.151 9.712 1.00 0.00 S ATOM 0 H CYS A 27 40.411 10.971 12.800 1.00 0.00 H new ATOM 0 HA CYS A 27 42.467 9.832 10.912 1.00 0.00 H new ATOM 0 HB2 CYS A 27 41.170 12.592 11.330 1.00 0.00 H new ATOM 0 HB3 CYS A 27 42.266 12.187 10.023 1.00 0.00 H new ATOM 417 N ASN A 28 44.299 11.641 11.733 1.00 0.00 N ATOM 418 CA ASN A 28 45.455 12.168 12.510 1.00 0.00 C ATOM 419 C ASN A 28 45.149 13.587 12.980 1.00 0.00 C ATOM 420 O ASN A 28 45.918 14.503 12.765 1.00 0.00 O ATOM 421 CB ASN A 28 46.635 12.159 11.539 1.00 0.00 C ATOM 422 CG ASN A 28 47.941 12.298 12.326 1.00 0.00 C ATOM 423 OD1 ASN A 28 48.068 11.769 13.413 1.00 0.00 O ATOM 424 ND2 ASN A 28 48.923 12.992 11.820 1.00 0.00 N ATOM 0 H ASN A 28 44.395 11.689 10.719 1.00 0.00 H new ATOM 0 HA ASN A 28 45.669 11.572 13.397 1.00 0.00 H new ATOM 0 HB2 ASN A 28 46.640 11.233 10.964 1.00 0.00 H new ATOM 0 HB3 ASN A 28 46.539 12.977 10.825 1.00 0.00 H new ATOM 0 HD21 ASN A 28 49.797 13.091 12.336 1.00 0.00 H new ATOM 0 HD22 ASN A 28 48.817 13.436 10.908 1.00 0.00 H new ATOM 431 N PHE A 29 44.024 13.771 13.616 1.00 0.00 N ATOM 432 CA PHE A 29 43.645 15.126 14.098 1.00 0.00 C ATOM 433 C PHE A 29 42.287 15.066 14.810 1.00 0.00 C ATOM 434 O PHE A 29 41.656 14.029 14.871 1.00 0.00 O ATOM 435 CB PHE A 29 43.554 15.969 12.826 1.00 0.00 C ATOM 436 CG PHE A 29 43.226 17.397 13.184 1.00 0.00 C ATOM 437 CD1 PHE A 29 44.189 18.196 13.812 1.00 0.00 C ATOM 438 CD2 PHE A 29 41.964 17.924 12.889 1.00 0.00 C ATOM 439 CE1 PHE A 29 43.889 19.522 14.147 1.00 0.00 C ATOM 440 CE2 PHE A 29 41.663 19.249 13.223 1.00 0.00 C ATOM 441 CZ PHE A 29 42.626 20.048 13.852 1.00 0.00 C ATOM 0 H PHE A 29 43.348 13.035 13.823 1.00 0.00 H new ATOM 0 HA PHE A 29 44.357 15.538 14.813 1.00 0.00 H new ATOM 0 HB2 PHE A 29 44.498 15.928 12.283 1.00 0.00 H new ATOM 0 HB3 PHE A 29 42.788 15.565 12.164 1.00 0.00 H new ATOM 0 HD1 PHE A 29 45.164 17.789 14.038 1.00 0.00 H new ATOM 0 HD2 PHE A 29 41.222 17.308 12.403 1.00 0.00 H new ATOM 0 HE1 PHE A 29 44.631 20.138 14.632 1.00 0.00 H new ATOM 0 HE2 PHE A 29 40.688 19.655 12.996 1.00 0.00 H new ATOM 0 HZ PHE A 29 42.394 21.071 14.110 1.00 0.00 H new ATOM 451 N ARG A 30 41.834 16.164 15.350 1.00 0.00 N ATOM 452 CA ARG A 30 40.521 16.162 16.061 1.00 0.00 C ATOM 453 C ARG A 30 39.413 15.598 15.162 1.00 0.00 C ATOM 454 O ARG A 30 38.352 15.236 15.631 1.00 0.00 O ATOM 455 CB ARG A 30 40.246 17.632 16.384 1.00 0.00 C ATOM 456 CG ARG A 30 41.295 18.142 17.375 1.00 0.00 C ATOM 457 CD ARG A 30 41.096 17.451 18.726 1.00 0.00 C ATOM 458 NE ARG A 30 42.062 18.121 19.642 1.00 0.00 N ATOM 459 CZ ARG A 30 43.283 17.673 19.743 1.00 0.00 C ATOM 460 NH1 ARG A 30 43.734 16.805 18.879 1.00 0.00 N ATOM 461 NH2 ARG A 30 44.053 18.093 20.708 1.00 0.00 N ATOM 0 H ARG A 30 42.315 17.063 15.330 1.00 0.00 H new ATOM 0 HA ARG A 30 40.545 15.538 16.954 1.00 0.00 H new ATOM 0 HB2 ARG A 30 40.273 18.227 15.471 1.00 0.00 H new ATOM 0 HB3 ARG A 30 39.247 17.742 16.807 1.00 0.00 H new ATOM 0 HG2 ARG A 30 42.297 17.942 16.996 1.00 0.00 H new ATOM 0 HG3 ARG A 30 41.208 19.222 17.490 1.00 0.00 H new ATOM 0 HD2 ARG A 30 40.071 17.563 19.081 1.00 0.00 H new ATOM 0 HD3 ARG A 30 41.294 16.381 18.656 1.00 0.00 H new ATOM 0 HE ARG A 30 41.768 18.930 20.190 1.00 0.00 H new ATOM 0 HH11 ARG A 30 43.132 16.477 18.124 1.00 0.00 H new ATOM 0 HH12 ARG A 30 44.689 16.455 18.959 1.00 0.00 H new ATOM 0 HH21 ARG A 30 43.700 18.771 21.383 1.00 0.00 H new ATOM 0 HH22 ARG A 30 45.008 17.743 20.788 1.00 0.00 H new ATOM 475 N PHE A 31 39.641 15.526 13.878 1.00 0.00 N ATOM 476 CA PHE A 31 38.583 14.991 12.967 1.00 0.00 C ATOM 477 C PHE A 31 38.517 13.462 13.066 1.00 0.00 C ATOM 478 O PHE A 31 39.396 12.827 13.617 1.00 0.00 O ATOM 479 CB PHE A 31 39.012 15.412 11.558 1.00 0.00 C ATOM 480 CG PHE A 31 38.875 16.912 11.383 1.00 0.00 C ATOM 481 CD1 PHE A 31 38.624 17.744 12.484 1.00 0.00 C ATOM 482 CD2 PHE A 31 39.012 17.471 10.106 1.00 0.00 C ATOM 483 CE1 PHE A 31 38.511 19.128 12.305 1.00 0.00 C ATOM 484 CE2 PHE A 31 38.897 18.854 9.928 1.00 0.00 C ATOM 485 CZ PHE A 31 38.647 19.682 11.028 1.00 0.00 C ATOM 0 H PHE A 31 40.507 15.812 13.421 1.00 0.00 H new ATOM 0 HA PHE A 31 37.595 15.372 13.224 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.045 15.113 11.382 1.00 0.00 H new ATOM 0 HB3 PHE A 31 38.401 14.897 10.817 1.00 0.00 H new ATOM 0 HD1 PHE A 31 38.518 17.317 13.470 1.00 0.00 H new ATOM 0 HD2 PHE A 31 39.207 16.833 9.257 1.00 0.00 H new ATOM 0 HE1 PHE A 31 38.319 19.768 13.153 1.00 0.00 H new ATOM 0 HE2 PHE A 31 39.001 19.282 8.942 1.00 0.00 H new ATOM 0 HZ PHE A 31 38.559 20.750 10.891 1.00 0.00 H new ATOM 495 N LYS A 32 37.483 12.865 12.534 1.00 0.00 N ATOM 496 CA LYS A 32 37.362 11.377 12.593 1.00 0.00 C ATOM 497 C LYS A 32 37.297 10.795 11.177 1.00 0.00 C ATOM 498 O LYS A 32 37.008 11.490 10.225 1.00 0.00 O ATOM 499 CB LYS A 32 36.055 11.109 13.341 1.00 0.00 C ATOM 500 CG LYS A 32 36.177 11.607 14.783 1.00 0.00 C ATOM 501 CD LYS A 32 37.271 10.819 15.506 1.00 0.00 C ATOM 502 CE LYS A 32 37.320 11.249 16.974 1.00 0.00 C ATOM 503 NZ LYS A 32 38.135 12.497 16.979 1.00 0.00 N ATOM 0 H LYS A 32 36.716 13.343 12.061 1.00 0.00 H new ATOM 0 HA LYS A 32 38.216 10.916 13.090 1.00 0.00 H new ATOM 0 HB2 LYS A 32 35.228 11.613 12.840 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.831 10.042 13.332 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.414 12.671 14.792 1.00 0.00 H new ATOM 0 HG3 LYS A 32 35.226 11.488 15.301 1.00 0.00 H new ATOM 0 HD2 LYS A 32 37.072 9.750 15.435 1.00 0.00 H new ATOM 0 HD3 LYS A 32 38.236 10.996 15.031 1.00 0.00 H new ATOM 0 HE2 LYS A 32 36.319 11.429 17.367 1.00 0.00 H new ATOM 0 HE3 LYS A 32 37.773 10.478 17.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 38.301 12.799 17.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 39.047 12.318 16.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 37.626 13.246 16.467 1.00 0.00 H new ATOM 517 N CYS A 33 37.562 9.524 11.030 1.00 0.00 N ATOM 518 CA CYS A 33 37.515 8.902 9.674 1.00 0.00 C ATOM 519 C CYS A 33 36.089 8.449 9.343 1.00 0.00 C ATOM 520 O CYS A 33 35.423 7.827 10.146 1.00 0.00 O ATOM 521 CB CYS A 33 38.451 7.695 9.759 1.00 0.00 C ATOM 522 SG CYS A 33 40.166 8.264 9.864 1.00 0.00 S ATOM 0 H CYS A 33 37.809 8.890 11.790 1.00 0.00 H new ATOM 0 HA CYS A 33 37.815 9.600 8.892 1.00 0.00 H new ATOM 0 HB2 CYS A 33 38.204 7.091 10.632 1.00 0.00 H new ATOM 0 HB3 CYS A 33 38.321 7.059 8.884 1.00 0.00 H new ATOM 527 N CYS A 34 35.619 8.753 8.164 1.00 0.00 N ATOM 528 CA CYS A 34 34.237 8.338 7.784 1.00 0.00 C ATOM 529 C CYS A 34 34.198 7.900 6.316 1.00 0.00 C ATOM 530 O CYS A 34 34.919 8.416 5.487 1.00 0.00 O ATOM 531 CB CYS A 34 33.378 9.585 7.994 1.00 0.00 C ATOM 532 SG CYS A 34 33.546 10.148 9.705 1.00 0.00 S ATOM 0 H CYS A 34 36.130 9.270 7.448 1.00 0.00 H new ATOM 0 HA CYS A 34 33.883 7.494 8.375 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.688 10.373 7.308 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.334 9.362 7.773 1.00 0.00 H new ATOM 537 N LYS A 35 33.360 6.952 5.992 1.00 0.00 N ATOM 538 CA LYS A 35 33.276 6.482 4.579 1.00 0.00 C ATOM 539 C LYS A 35 31.970 6.962 3.936 1.00 0.00 C ATOM 540 O LYS A 35 30.895 6.761 4.467 1.00 0.00 O ATOM 541 CB LYS A 35 33.299 4.955 4.665 1.00 0.00 C ATOM 542 CG LYS A 35 34.648 4.493 5.224 1.00 0.00 C ATOM 543 CD LYS A 35 34.736 2.966 5.148 1.00 0.00 C ATOM 544 CE LYS A 35 34.522 2.512 3.702 1.00 0.00 C ATOM 545 NZ LYS A 35 34.766 1.042 3.725 1.00 0.00 N ATOM 0 H LYS A 35 32.731 6.483 6.644 1.00 0.00 H new ATOM 0 HA LYS A 35 34.092 6.869 3.968 1.00 0.00 H new ATOM 0 HB2 LYS A 35 32.489 4.604 5.305 1.00 0.00 H new ATOM 0 HB3 LYS A 35 33.135 4.522 3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 35 35.462 4.944 4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 35 34.758 4.823 6.257 1.00 0.00 H new ATOM 0 HD2 LYS A 35 35.709 2.629 5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 35 33.985 2.515 5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 35 33.512 2.740 3.361 1.00 0.00 H new ATOM 0 HE3 LYS A 35 35.209 3.017 3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 34.639 0.654 2.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 35.737 0.856 4.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 34.093 0.588 4.375 1.00 0.00 H new ATOM 559 N PHE A 36 32.053 7.594 2.796 1.00 0.00 N ATOM 560 CA PHE A 36 30.817 8.084 2.119 1.00 0.00 C ATOM 561 C PHE A 36 30.765 7.567 0.678 1.00 0.00 C ATOM 562 O PHE A 36 31.759 7.137 0.127 1.00 0.00 O ATOM 563 CB PHE A 36 30.931 9.609 2.138 1.00 0.00 C ATOM 564 CG PHE A 36 32.126 10.037 1.319 1.00 0.00 C ATOM 565 CD1 PHE A 36 33.409 9.998 1.879 1.00 0.00 C ATOM 566 CD2 PHE A 36 31.951 10.473 0.001 1.00 0.00 C ATOM 567 CE1 PHE A 36 34.516 10.395 1.120 1.00 0.00 C ATOM 568 CE2 PHE A 36 33.058 10.870 -0.759 1.00 0.00 C ATOM 569 CZ PHE A 36 34.341 10.831 -0.199 1.00 0.00 C ATOM 0 H PHE A 36 32.924 7.792 2.304 1.00 0.00 H new ATOM 0 HA PHE A 36 29.910 7.738 2.614 1.00 0.00 H new ATOM 0 HB2 PHE A 36 30.022 10.057 1.736 1.00 0.00 H new ATOM 0 HB3 PHE A 36 31.034 9.964 3.164 1.00 0.00 H new ATOM 0 HD1 PHE A 36 33.544 9.662 2.896 1.00 0.00 H new ATOM 0 HD2 PHE A 36 30.961 10.503 -0.430 1.00 0.00 H new ATOM 0 HE1 PHE A 36 35.505 10.365 1.552 1.00 0.00 H new ATOM 0 HE2 PHE A 36 32.922 11.206 -1.776 1.00 0.00 H new ATOM 0 HZ PHE A 36 35.195 11.137 -0.784 1.00 0.00 H new ATOM 579 N GLN A 37 29.614 7.607 0.062 1.00 0.00 N ATOM 580 CA GLN A 37 29.503 7.120 -1.345 1.00 0.00 C ATOM 581 C GLN A 37 28.434 7.918 -2.097 1.00 0.00 C ATOM 582 O GLN A 37 27.537 8.429 -1.449 1.00 0.00 O ATOM 583 CB GLN A 37 29.093 5.651 -1.227 1.00 0.00 C ATOM 584 CG GLN A 37 28.901 5.061 -2.627 1.00 0.00 C ATOM 585 CD GLN A 37 30.264 4.723 -3.232 1.00 0.00 C ATOM 586 OE1 GLN A 37 31.284 5.175 -2.751 1.00 0.00 O ATOM 587 NE2 GLN A 37 30.327 3.942 -4.277 1.00 0.00 N ATOM 588 OXT GLN A 37 28.532 8.003 -3.311 1.00 0.00 O ATOM 0 H GLN A 37 28.747 7.955 0.471 1.00 0.00 H new ATOM 0 HA GLN A 37 30.435 7.238 -1.897 1.00 0.00 H new ATOM 0 HB2 GLN A 37 29.856 5.092 -0.686 1.00 0.00 H new ATOM 0 HB3 GLN A 37 28.169 5.565 -0.655 1.00 0.00 H new ATOM 0 HG2 GLN A 37 28.283 4.165 -2.573 1.00 0.00 H new ATOM 0 HG3 GLN A 37 28.375 5.773 -3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 37 29.471 3.562 -4.682 1.00 0.00 H new ATOM 0 HE22 GLN A 37 31.232 3.712 -4.688 1.00 0.00 H new