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 : amide:sc=-0.00153 K(o=-0.0015,f=-1.5!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.062) 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=-0.00363 K(o=-0.0036,f=-1.3) USER MOD Single : A 32 LYS NZ :NH3+ 151:sc= -0.152 (180deg=-1.4!) USER MOD Single : A 35 LYS NZ :NH3+ -141:sc=-0.00101 (180deg=-0.412) USER MOD Single : A 37 GLN : amide:sc=-0.00287 K(o=-0.0029,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 43.697 2.329 7.689 1.00 0.00 N ATOM 75 CA ALA A 5 44.128 3.755 7.599 1.00 0.00 C ATOM 76 C ALA A 5 43.105 4.574 6.808 1.00 0.00 C ATOM 77 O ALA A 5 42.991 4.447 5.605 1.00 0.00 O ATOM 78 CB ALA A 5 45.465 3.716 6.858 1.00 0.00 C ATOM 0 HA ALA A 5 44.214 4.220 8.581 1.00 0.00 H new ATOM 0 HB1 ALA A 5 45.851 4.730 6.750 1.00 0.00 H new ATOM 0 HB2 ALA A 5 46.177 3.115 7.424 1.00 0.00 H new ATOM 0 HB3 ALA A 5 45.321 3.276 5.871 1.00 0.00 H new ATOM 84 N CYS A 6 42.365 5.419 7.471 1.00 0.00 N ATOM 85 CA CYS A 6 41.357 6.249 6.754 1.00 0.00 C ATOM 86 C CYS A 6 42.049 7.109 5.695 1.00 0.00 C ATOM 87 O CYS A 6 41.455 7.495 4.708 1.00 0.00 O ATOM 88 CB CYS A 6 40.727 7.129 7.835 1.00 0.00 C ATOM 89 SG CYS A 6 39.315 8.025 7.142 1.00 0.00 S ATOM 0 H CYS A 6 42.415 5.571 8.478 1.00 0.00 H new ATOM 0 HA CYS A 6 40.611 5.645 6.238 1.00 0.00 H new ATOM 0 HB2 CYS A 6 40.404 6.515 8.675 1.00 0.00 H new ATOM 0 HB3 CYS A 6 41.464 7.834 8.220 1.00 0.00 H new ATOM 94 N TYR A 7 43.303 7.408 5.891 1.00 0.00 N ATOM 95 CA TYR A 7 44.036 8.240 4.895 1.00 0.00 C ATOM 96 C TYR A 7 44.119 7.505 3.554 1.00 0.00 C ATOM 97 O TYR A 7 43.943 8.088 2.503 1.00 0.00 O ATOM 98 CB TYR A 7 45.433 8.431 5.487 1.00 0.00 C ATOM 99 CG TYR A 7 46.251 9.309 4.570 1.00 0.00 C ATOM 100 CD1 TYR A 7 45.882 10.644 4.364 1.00 0.00 C ATOM 101 CD2 TYR A 7 47.381 8.790 3.926 1.00 0.00 C ATOM 102 CE1 TYR A 7 46.640 11.458 3.515 1.00 0.00 C ATOM 103 CE2 TYR A 7 48.140 9.604 3.077 1.00 0.00 C ATOM 104 CZ TYR A 7 47.769 10.938 2.872 1.00 0.00 C ATOM 105 OH TYR A 7 48.517 11.741 2.035 1.00 0.00 O ATOM 0 H TYR A 7 43.852 7.112 6.698 1.00 0.00 H new ATOM 0 HA TYR A 7 43.540 9.192 4.708 1.00 0.00 H new ATOM 0 HB2 TYR A 7 45.362 8.885 6.475 1.00 0.00 H new ATOM 0 HB3 TYR A 7 45.921 7.465 5.614 1.00 0.00 H new ATOM 0 HD1 TYR A 7 45.011 11.046 4.861 1.00 0.00 H new ATOM 0 HD2 TYR A 7 47.667 7.761 4.085 1.00 0.00 H new ATOM 0 HE1 TYR A 7 46.354 12.487 3.356 1.00 0.00 H new ATOM 0 HE2 TYR A 7 49.011 9.203 2.580 1.00 0.00 H new ATOM 0 HH TYR A 7 49.266 11.225 1.671 1.00 0.00 H new ATOM 115 N ARG A 8 44.384 6.227 3.585 1.00 0.00 N ATOM 116 CA ARG A 8 44.477 5.454 2.313 1.00 0.00 C ATOM 117 C ARG A 8 43.080 5.205 1.741 1.00 0.00 C ATOM 118 O ARG A 8 42.888 5.162 0.542 1.00 0.00 O ATOM 119 CB ARG A 8 45.140 4.131 2.701 1.00 0.00 C ATOM 120 CG ARG A 8 46.570 4.395 3.177 1.00 0.00 C ATOM 121 CD ARG A 8 47.395 3.113 3.046 1.00 0.00 C ATOM 122 NE ARG A 8 46.770 2.158 4.002 1.00 0.00 N ATOM 123 CZ ARG A 8 47.031 0.882 3.912 1.00 0.00 C ATOM 124 NH1 ARG A 8 47.140 0.318 2.740 1.00 0.00 N ATOM 125 NH2 ARG A 8 47.185 0.170 4.995 1.00 0.00 N ATOM 0 H ARG A 8 44.540 5.685 4.435 1.00 0.00 H new ATOM 0 HA ARG A 8 45.043 5.986 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 8 44.567 3.643 3.490 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.149 3.453 1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.020 5.192 2.586 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.563 4.732 4.214 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.367 2.727 2.027 1.00 0.00 H new ATOM 0 HD3 ARG A 8 48.442 3.290 3.291 1.00 0.00 H new ATOM 0 HE ARG A 8 46.139 2.500 4.726 1.00 0.00 H new ATOM 0 HH11 ARG A 8 47.021 0.874 1.893 1.00 0.00 H new ATOM 0 HH12 ARG A 8 47.344 -0.679 2.671 1.00 0.00 H new ATOM 0 HH21 ARG A 8 47.101 0.611 5.911 1.00 0.00 H new ATOM 0 HH22 ARG A 8 47.389 -0.827 4.925 1.00 0.00 H new ATOM 139 N GLU A 9 42.104 5.041 2.590 1.00 0.00 N ATOM 140 CA GLU A 9 40.719 4.794 2.099 1.00 0.00 C ATOM 141 C GLU A 9 40.195 6.028 1.357 1.00 0.00 C ATOM 142 O GLU A 9 39.337 5.934 0.502 1.00 0.00 O ATOM 143 CB GLU A 9 39.893 4.533 3.358 1.00 0.00 C ATOM 144 CG GLU A 9 40.432 3.292 4.075 1.00 0.00 C ATOM 145 CD GLU A 9 39.614 3.041 5.343 1.00 0.00 C ATOM 146 OE1 GLU A 9 38.537 3.603 5.451 1.00 0.00 O ATOM 147 OE2 GLU A 9 40.079 2.290 6.185 1.00 0.00 O ATOM 0 H GLU A 9 42.206 5.067 3.605 1.00 0.00 H new ATOM 0 HA GLU A 9 40.670 3.959 1.401 1.00 0.00 H new ATOM 0 HB2 GLU A 9 39.938 5.397 4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 9 38.845 4.387 3.095 1.00 0.00 H new ATOM 0 HG2 GLU A 9 40.377 2.425 3.416 1.00 0.00 H new ATOM 0 HG3 GLU A 9 41.483 3.433 4.329 1.00 0.00 H new ATOM 154 N GLY A 10 40.707 7.185 1.680 1.00 0.00 N ATOM 155 CA GLY A 10 40.242 8.425 0.996 1.00 0.00 C ATOM 156 C GLY A 10 38.986 8.953 1.691 1.00 0.00 C ATOM 157 O GLY A 10 38.295 9.812 1.179 1.00 0.00 O ATOM 0 H GLY A 10 41.427 7.325 2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 10 41.027 9.181 1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 10 40.029 8.216 -0.053 1.00 0.00 H new ATOM 161 N GLY A 11 38.681 8.445 2.854 1.00 0.00 N ATOM 162 CA GLY A 11 37.468 8.917 3.580 1.00 0.00 C ATOM 163 C GLY A 11 37.587 10.417 3.860 1.00 0.00 C ATOM 164 O GLY A 11 38.651 10.995 3.753 1.00 0.00 O ATOM 0 H GLY A 11 39.220 7.723 3.333 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.576 8.718 2.986 1.00 0.00 H new ATOM 0 HA3 GLY A 11 37.357 8.370 4.516 1.00 0.00 H new ATOM 168 N GLU A 12 36.504 11.051 4.218 1.00 0.00 N ATOM 169 CA GLU A 12 36.553 12.514 4.506 1.00 0.00 C ATOM 170 C GLU A 12 36.590 12.756 6.019 1.00 0.00 C ATOM 171 O GLU A 12 35.941 12.069 6.782 1.00 0.00 O ATOM 172 CB GLU A 12 35.266 13.080 3.903 1.00 0.00 C ATOM 173 CG GLU A 12 35.333 12.986 2.378 1.00 0.00 C ATOM 174 CD GLU A 12 36.529 13.796 1.870 1.00 0.00 C ATOM 175 OE1 GLU A 12 37.092 14.540 2.657 1.00 0.00 O ATOM 176 OE2 GLU A 12 36.859 13.659 0.704 1.00 0.00 O ATOM 0 H GLU A 12 35.586 10.619 4.324 1.00 0.00 H new ATOM 0 HA GLU A 12 37.441 12.987 4.088 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.404 12.527 4.275 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.134 14.118 4.209 1.00 0.00 H new ATOM 0 HG2 GLU A 12 35.428 11.945 2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 12 34.410 13.365 1.938 1.00 0.00 H new ATOM 183 N CYS A 13 37.346 13.725 6.459 1.00 0.00 N ATOM 184 CA CYS A 13 37.425 14.005 7.922 1.00 0.00 C ATOM 185 C CYS A 13 36.531 15.193 8.288 1.00 0.00 C ATOM 186 O CYS A 13 36.589 16.241 7.675 1.00 0.00 O ATOM 187 CB CYS A 13 38.895 14.340 8.183 1.00 0.00 C ATOM 188 SG CYS A 13 39.836 12.808 8.403 1.00 0.00 S ATOM 0 H CYS A 13 37.912 14.335 5.869 1.00 0.00 H new ATOM 0 HA CYS A 13 37.086 13.159 8.520 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.302 14.912 7.349 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.984 14.965 9.072 1.00 0.00 H new ATOM 193 N LEU A 14 35.705 15.036 9.286 1.00 0.00 N ATOM 194 CA LEU A 14 34.806 16.153 9.699 1.00 0.00 C ATOM 195 C LEU A 14 35.010 16.471 11.183 1.00 0.00 C ATOM 196 O LEU A 14 35.616 15.710 11.912 1.00 0.00 O ATOM 197 CB LEU A 14 33.391 15.625 9.452 1.00 0.00 C ATOM 198 CG LEU A 14 32.385 16.777 9.531 1.00 0.00 C ATOM 199 CD1 LEU A 14 32.889 17.956 8.694 1.00 0.00 C ATOM 200 CD2 LEU A 14 31.032 16.310 8.987 1.00 0.00 C ATOM 0 H LEU A 14 35.613 14.181 9.835 1.00 0.00 H new ATOM 0 HA LEU A 14 35.002 17.073 9.148 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.337 15.149 8.473 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.143 14.863 10.191 1.00 0.00 H new ATOM 0 HG LEU A 14 32.273 17.090 10.569 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.172 18.775 8.751 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.853 18.290 9.079 1.00 0.00 H new ATOM 0 HD13 LEU A 14 33.001 17.644 7.656 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.315 17.129 9.043 1.00 0.00 H new ATOM 0 HD22 LEU A 14 31.146 15.997 7.949 1.00 0.00 H new ATOM 0 HD23 LEU A 14 30.671 15.471 9.581 1.00 0.00 H new ATOM 212 N GLN A 15 34.504 17.584 11.639 1.00 0.00 N ATOM 213 CA GLN A 15 34.667 17.944 13.077 1.00 0.00 C ATOM 214 C GLN A 15 33.655 17.168 13.923 1.00 0.00 C ATOM 215 O GLN A 15 33.904 16.837 15.066 1.00 0.00 O ATOM 216 CB GLN A 15 34.384 19.445 13.145 1.00 0.00 C ATOM 217 CG GLN A 15 35.526 20.210 12.472 1.00 0.00 C ATOM 218 CD GLN A 15 35.196 21.705 12.455 1.00 0.00 C ATOM 219 OE1 GLN A 15 34.059 22.090 12.639 1.00 0.00 O ATOM 220 NE2 GLN A 15 36.150 22.571 12.241 1.00 0.00 N ATOM 0 H GLN A 15 33.985 18.260 11.079 1.00 0.00 H new ATOM 0 HA GLN A 15 35.659 17.702 13.458 1.00 0.00 H new ATOM 0 HB2 GLN A 15 33.439 19.671 12.650 1.00 0.00 H new ATOM 0 HB3 GLN A 15 34.283 19.760 14.184 1.00 0.00 H new ATOM 0 HG2 GLN A 15 36.459 20.038 13.008 1.00 0.00 H new ATOM 0 HG3 GLN A 15 35.672 19.847 11.455 1.00 0.00 H new ATOM 0 HE21 GLN A 15 37.106 22.249 12.086 1.00 0.00 H new ATOM 0 HE22 GLN A 15 35.940 23.569 12.229 1.00 0.00 H new ATOM 229 N ARG A 16 32.516 16.873 13.361 1.00 0.00 N ATOM 230 CA ARG A 16 31.478 16.114 14.113 1.00 0.00 C ATOM 231 C ARG A 16 30.704 15.218 13.143 1.00 0.00 C ATOM 232 O ARG A 16 29.593 15.521 12.757 1.00 0.00 O ATOM 233 CB ARG A 16 30.565 17.183 14.720 1.00 0.00 C ATOM 234 CG ARG A 16 29.542 16.522 15.645 1.00 0.00 C ATOM 235 CD ARG A 16 28.797 17.601 16.434 1.00 0.00 C ATOM 236 NE ARG A 16 29.801 18.134 17.398 1.00 0.00 N ATOM 237 CZ ARG A 16 29.421 18.923 18.366 1.00 0.00 C ATOM 238 NH1 ARG A 16 29.457 20.218 18.206 1.00 0.00 N ATOM 239 NH2 ARG A 16 29.008 18.417 19.497 1.00 0.00 N ATOM 0 H ARG A 16 32.258 17.127 12.407 1.00 0.00 H new ATOM 0 HA ARG A 16 31.899 15.468 14.884 1.00 0.00 H new ATOM 0 HB2 ARG A 16 31.158 17.908 15.277 1.00 0.00 H new ATOM 0 HB3 ARG A 16 30.054 17.730 13.928 1.00 0.00 H new ATOM 0 HG2 ARG A 16 28.837 15.931 15.061 1.00 0.00 H new ATOM 0 HG3 ARG A 16 30.043 15.837 16.329 1.00 0.00 H new ATOM 0 HD2 ARG A 16 28.426 18.386 15.776 1.00 0.00 H new ATOM 0 HD3 ARG A 16 27.933 17.185 16.953 1.00 0.00 H new ATOM 0 HE ARG A 16 30.785 17.882 17.301 1.00 0.00 H new ATOM 0 HH11 ARG A 16 29.782 20.614 17.324 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.160 20.834 18.963 1.00 0.00 H new ATOM 0 HH21 ARG A 16 28.982 17.405 19.624 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.711 19.034 20.253 1.00 0.00 H new ATOM 253 N CYS A 17 31.299 14.125 12.737 1.00 0.00 N ATOM 254 CA CYS A 17 30.626 13.199 11.776 1.00 0.00 C ATOM 255 C CYS A 17 29.119 13.131 12.041 1.00 0.00 C ATOM 256 O CYS A 17 28.681 12.861 13.141 1.00 0.00 O ATOM 257 CB CYS A 17 31.277 11.837 12.021 1.00 0.00 C ATOM 258 SG CYS A 17 31.150 10.828 10.523 1.00 0.00 S ATOM 0 H CYS A 17 32.230 13.832 13.033 1.00 0.00 H new ATOM 0 HA CYS A 17 30.740 13.532 10.744 1.00 0.00 H new ATOM 0 HB2 CYS A 17 32.323 11.967 12.297 1.00 0.00 H new ATOM 0 HB3 CYS A 17 30.788 11.333 12.854 1.00 0.00 H new ATOM 263 N ILE A 18 28.323 13.377 11.034 1.00 0.00 N ATOM 264 CA ILE A 18 26.844 13.329 11.223 1.00 0.00 C ATOM 265 C ILE A 18 26.300 11.958 10.806 1.00 0.00 C ATOM 266 O ILE A 18 27.033 11.093 10.371 1.00 0.00 O ATOM 267 CB ILE A 18 26.289 14.428 10.313 1.00 0.00 C ATOM 268 CG1 ILE A 18 26.597 14.089 8.852 1.00 0.00 C ATOM 269 CG2 ILE A 18 26.937 15.768 10.671 1.00 0.00 C ATOM 270 CD1 ILE A 18 25.909 15.105 7.937 1.00 0.00 C ATOM 0 H ILE A 18 28.633 13.609 10.090 1.00 0.00 H new ATOM 0 HA ILE A 18 26.557 13.480 12.264 1.00 0.00 H new ATOM 0 HB ILE A 18 25.210 14.498 10.451 1.00 0.00 H new ATOM 0 HG12 ILE A 18 27.674 14.102 8.684 1.00 0.00 H new ATOM 0 HG13 ILE A 18 26.251 13.082 8.620 1.00 0.00 H new ATOM 0 HG21 ILE A 18 26.540 16.549 10.022 1.00 0.00 H new ATOM 0 HG22 ILE A 18 26.716 16.013 11.710 1.00 0.00 H new ATOM 0 HG23 ILE A 18 28.016 15.698 10.536 1.00 0.00 H new ATOM 0 HD11 ILE A 18 26.128 14.864 6.897 1.00 0.00 H new ATOM 0 HD12 ILE A 18 24.832 15.069 8.099 1.00 0.00 H new ATOM 0 HD13 ILE A 18 26.277 16.106 8.163 1.00 0.00 H new ATOM 282 N GLY A 19 25.017 11.756 10.938 1.00 0.00 N ATOM 283 CA GLY A 19 24.420 10.446 10.556 1.00 0.00 C ATOM 284 C GLY A 19 24.744 10.138 9.094 1.00 0.00 C ATOM 285 O GLY A 19 25.466 10.864 8.442 1.00 0.00 O ATOM 0 H GLY A 19 24.355 12.445 11.295 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.810 9.657 11.199 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.340 10.471 10.702 1.00 0.00 H new ATOM 289 N LEU A 20 24.216 9.062 8.576 1.00 0.00 N ATOM 290 CA LEU A 20 24.489 8.694 7.155 1.00 0.00 C ATOM 291 C LEU A 20 25.987 8.458 6.945 1.00 0.00 C ATOM 292 O LEU A 20 26.455 8.348 5.830 1.00 0.00 O ATOM 293 CB LEU A 20 24.014 9.887 6.325 1.00 0.00 C ATOM 294 CG LEU A 20 22.560 10.208 6.675 1.00 0.00 C ATOM 295 CD1 LEU A 20 22.126 11.473 5.931 1.00 0.00 C ATOM 296 CD2 LEU A 20 21.668 9.038 6.258 1.00 0.00 C ATOM 0 H LEU A 20 23.604 8.418 9.078 1.00 0.00 H new ATOM 0 HA LEU A 20 23.978 7.775 6.869 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.646 10.754 6.520 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.102 9.662 5.262 1.00 0.00 H new ATOM 0 HG LEU A 20 22.469 10.369 7.749 1.00 0.00 H new ATOM 0 HD11 LEU A 20 21.090 11.704 6.179 1.00 0.00 H new ATOM 0 HD12 LEU A 20 22.764 12.306 6.227 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.215 11.312 4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.631 9.264 6.506 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.757 8.878 5.184 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.979 8.137 6.786 1.00 0.00 H new ATOM 308 N PHE A 21 26.745 8.376 8.005 1.00 0.00 N ATOM 309 CA PHE A 21 28.210 8.146 7.851 1.00 0.00 C ATOM 310 C PHE A 21 28.695 7.092 8.849 1.00 0.00 C ATOM 311 O PHE A 21 28.411 7.161 10.029 1.00 0.00 O ATOM 312 CB PHE A 21 28.861 9.497 8.144 1.00 0.00 C ATOM 313 CG PHE A 21 28.676 10.412 6.957 1.00 0.00 C ATOM 314 CD1 PHE A 21 29.346 10.147 5.755 1.00 0.00 C ATOM 315 CD2 PHE A 21 27.834 11.523 7.058 1.00 0.00 C ATOM 316 CE1 PHE A 21 29.169 10.996 4.655 1.00 0.00 C ATOM 317 CE2 PHE A 21 27.657 12.371 5.960 1.00 0.00 C ATOM 318 CZ PHE A 21 28.325 12.108 4.758 1.00 0.00 C ATOM 0 H PHE A 21 26.415 8.458 8.967 1.00 0.00 H new ATOM 0 HA PHE A 21 28.462 7.779 6.856 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.415 9.943 9.033 1.00 0.00 H new ATOM 0 HB3 PHE A 21 29.923 9.364 8.352 1.00 0.00 H new ATOM 0 HD1 PHE A 21 29.998 9.289 5.677 1.00 0.00 H new ATOM 0 HD2 PHE A 21 27.319 11.727 7.985 1.00 0.00 H new ATOM 0 HE1 PHE A 21 29.684 10.793 3.728 1.00 0.00 H new ATOM 0 HE2 PHE A 21 27.005 13.228 6.039 1.00 0.00 H new ATOM 0 HZ PHE A 21 28.189 12.763 3.910 1.00 0.00 H new ATOM 328 N HIS A 22 29.431 6.123 8.383 1.00 0.00 N ATOM 329 CA HIS A 22 29.948 5.068 9.298 1.00 0.00 C ATOM 330 C HIS A 22 31.402 5.378 9.665 1.00 0.00 C ATOM 331 O HIS A 22 32.166 5.856 8.848 1.00 0.00 O ATOM 332 CB HIS A 22 29.846 3.769 8.498 1.00 0.00 C ATOM 333 CG HIS A 22 28.396 3.451 8.247 1.00 0.00 C ATOM 334 ND1 HIS A 22 27.755 3.798 7.068 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.448 2.824 9.018 1.00 0.00 C ATOM 336 CE1 HIS A 22 26.479 3.382 7.162 1.00 0.00 C ATOM 337 NE2 HIS A 22 26.239 2.781 8.331 1.00 0.00 N ATOM 0 H HIS A 22 29.698 6.016 7.404 1.00 0.00 H new ATOM 0 HA HIS A 22 29.391 5.004 10.233 1.00 0.00 H new ATOM 0 HB2 HIS A 22 30.377 3.869 7.551 1.00 0.00 H new ATOM 0 HB3 HIS A 22 30.320 2.954 9.045 1.00 0.00 H new ATOM 0 HD2 HIS A 22 27.616 2.425 10.007 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.739 3.517 6.387 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.359 2.377 8.651 1.00 0.00 H new ATOM 345 N LYS A 23 31.791 5.129 10.885 1.00 0.00 N ATOM 346 CA LYS A 23 33.194 5.434 11.290 1.00 0.00 C ATOM 347 C LYS A 23 34.084 4.193 11.178 1.00 0.00 C ATOM 348 O LYS A 23 33.949 3.248 11.929 1.00 0.00 O ATOM 349 CB LYS A 23 33.102 5.884 12.749 1.00 0.00 C ATOM 350 CG LYS A 23 34.507 6.206 13.268 1.00 0.00 C ATOM 351 CD LYS A 23 34.441 6.538 14.759 1.00 0.00 C ATOM 352 CE LYS A 23 35.816 7.014 15.233 1.00 0.00 C ATOM 353 NZ LYS A 23 35.665 7.232 16.699 1.00 0.00 N ATOM 0 H LYS A 23 31.202 4.730 11.616 1.00 0.00 H new ATOM 0 HA LYS A 23 33.637 6.195 10.647 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.461 6.762 12.831 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.648 5.100 13.356 1.00 0.00 H new ATOM 0 HG2 LYS A 23 35.170 5.356 13.104 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.925 7.048 12.716 1.00 0.00 H new ATOM 0 HD2 LYS A 23 33.694 7.311 14.938 1.00 0.00 H new ATOM 0 HD3 LYS A 23 34.132 5.659 15.326 1.00 0.00 H new ATOM 0 HE2 LYS A 23 36.585 6.271 15.022 1.00 0.00 H new ATOM 0 HE3 LYS A 23 36.112 7.932 14.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 36.569 7.560 17.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 34.931 7.949 16.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 35.390 6.339 17.156 1.00 0.00 H new ATOM 367 N ILE A 24 35.009 4.201 10.258 1.00 0.00 N ATOM 368 CA ILE A 24 35.926 3.033 10.115 1.00 0.00 C ATOM 369 C ILE A 24 37.125 3.235 11.038 1.00 0.00 C ATOM 370 O ILE A 24 37.663 2.300 11.598 1.00 0.00 O ATOM 371 CB ILE A 24 36.369 3.036 8.650 1.00 0.00 C ATOM 372 CG1 ILE A 24 35.169 3.353 7.754 1.00 0.00 C ATOM 373 CG2 ILE A 24 36.935 1.660 8.290 1.00 0.00 C ATOM 374 CD1 ILE A 24 35.568 3.193 6.287 1.00 0.00 C ATOM 0 H ILE A 24 35.170 4.964 9.600 1.00 0.00 H new ATOM 0 HA ILE A 24 35.452 2.088 10.380 1.00 0.00 H new ATOM 0 HB ILE A 24 37.138 3.794 8.501 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.340 2.686 7.991 1.00 0.00 H new ATOM 0 HG13 ILE A 24 34.823 4.370 7.938 1.00 0.00 H new ATOM 0 HG21 ILE A 24 37.252 1.658 7.247 1.00 0.00 H new ATOM 0 HG22 ILE A 24 37.790 1.440 8.929 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.167 0.901 8.437 1.00 0.00 H new ATOM 0 HD11 ILE A 24 34.712 3.419 5.651 1.00 0.00 H new ATOM 0 HD12 ILE A 24 36.384 3.878 6.055 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.893 2.168 6.108 1.00 0.00 H new ATOM 386 N GLY A 25 37.535 4.462 11.205 1.00 0.00 N ATOM 387 CA GLY A 25 38.689 4.758 12.097 1.00 0.00 C ATOM 388 C GLY A 25 38.654 6.238 12.487 1.00 0.00 C ATOM 389 O GLY A 25 37.617 6.870 12.458 1.00 0.00 O ATOM 0 H GLY A 25 37.116 5.278 10.758 1.00 0.00 H new ATOM 0 HA2 GLY A 25 38.645 4.133 12.989 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.625 4.525 11.590 1.00 0.00 H new ATOM 393 N THR A 26 39.775 6.795 12.856 1.00 0.00 N ATOM 394 CA THR A 26 39.793 8.233 13.250 1.00 0.00 C ATOM 395 C THR A 26 40.801 9.010 12.396 1.00 0.00 C ATOM 396 O THR A 26 41.734 8.450 11.856 1.00 0.00 O ATOM 397 CB THR A 26 40.215 8.236 14.721 1.00 0.00 C ATOM 398 OG1 THR A 26 41.570 7.822 14.825 1.00 0.00 O ATOM 399 CG2 THR A 26 39.323 7.275 15.509 1.00 0.00 C ATOM 0 H THR A 26 40.676 6.319 12.902 1.00 0.00 H new ATOM 0 HA THR A 26 38.825 8.712 13.103 1.00 0.00 H new ATOM 0 HB THR A 26 40.111 9.242 15.128 1.00 0.00 H new ATOM 0 HG1 THR A 26 41.842 7.825 15.767 1.00 0.00 H new ATOM 0 HG21 THR A 26 39.623 7.277 16.557 1.00 0.00 H new ATOM 0 HG22 THR A 26 38.284 7.594 15.429 1.00 0.00 H new ATOM 0 HG23 THR A 26 39.426 6.268 15.104 1.00 0.00 H new ATOM 407 N CYS A 27 40.615 10.296 12.270 1.00 0.00 N ATOM 408 CA CYS A 27 41.558 11.112 11.452 1.00 0.00 C ATOM 409 C CYS A 27 42.874 11.321 12.204 1.00 0.00 C ATOM 410 O CYS A 27 43.150 10.668 13.191 1.00 0.00 O ATOM 411 CB CYS A 27 40.844 12.448 11.238 1.00 0.00 C ATOM 412 SG CYS A 27 39.344 12.181 10.260 1.00 0.00 S ATOM 0 H CYS A 27 39.850 10.817 12.698 1.00 0.00 H new ATOM 0 HA CYS A 27 41.808 10.627 10.509 1.00 0.00 H new ATOM 0 HB2 CYS A 27 40.590 12.895 12.199 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.505 13.148 10.726 1.00 0.00 H new ATOM 417 N ASN A 28 43.690 12.226 11.741 1.00 0.00 N ATOM 418 CA ASN A 28 44.994 12.479 12.420 1.00 0.00 C ATOM 419 C ASN A 28 44.776 13.188 13.756 1.00 0.00 C ATOM 420 O ASN A 28 45.482 12.948 14.714 1.00 0.00 O ATOM 421 CB ASN A 28 45.774 13.372 11.456 1.00 0.00 C ATOM 422 CG ASN A 28 47.167 13.647 12.025 1.00 0.00 C ATOM 423 OD1 ASN A 28 47.671 12.884 12.825 1.00 0.00 O ATOM 424 ND2 ASN A 28 47.814 14.715 11.644 1.00 0.00 N ATOM 0 H ASN A 28 43.511 12.804 10.920 1.00 0.00 H new ATOM 0 HA ASN A 28 45.527 11.554 12.643 1.00 0.00 H new ATOM 0 HB2 ASN A 28 45.857 12.889 10.483 1.00 0.00 H new ATOM 0 HB3 ASN A 28 45.241 14.310 11.302 1.00 0.00 H new ATOM 0 HD21 ASN A 28 48.743 14.909 12.018 1.00 0.00 H new ATOM 0 HD22 ASN A 28 47.391 15.355 10.972 1.00 0.00 H new ATOM 431 N PHE A 29 43.809 14.059 13.827 1.00 0.00 N ATOM 432 CA PHE A 29 43.554 14.787 15.103 1.00 0.00 C ATOM 433 C PHE A 29 42.379 15.756 14.932 1.00 0.00 C ATOM 434 O PHE A 29 42.191 16.337 13.882 1.00 0.00 O ATOM 435 CB PHE A 29 44.854 15.551 15.372 1.00 0.00 C ATOM 436 CG PHE A 29 44.729 16.361 16.643 1.00 0.00 C ATOM 437 CD1 PHE A 29 44.509 15.715 17.866 1.00 0.00 C ATOM 438 CD2 PHE A 29 44.844 17.756 16.600 1.00 0.00 C ATOM 439 CE1 PHE A 29 44.404 16.464 19.045 1.00 0.00 C ATOM 440 CE2 PHE A 29 44.741 18.505 17.779 1.00 0.00 C ATOM 441 CZ PHE A 29 44.520 17.859 19.001 1.00 0.00 C ATOM 0 H PHE A 29 43.184 14.299 13.058 1.00 0.00 H new ATOM 0 HA PHE A 29 43.291 14.120 15.924 1.00 0.00 H new ATOM 0 HB2 PHE A 29 45.685 14.851 15.458 1.00 0.00 H new ATOM 0 HB3 PHE A 29 45.078 16.209 14.533 1.00 0.00 H new ATOM 0 HD1 PHE A 29 44.420 14.639 17.900 1.00 0.00 H new ATOM 0 HD2 PHE A 29 45.012 18.255 15.657 1.00 0.00 H new ATOM 0 HE1 PHE A 29 44.234 15.966 19.988 1.00 0.00 H new ATOM 0 HE2 PHE A 29 44.832 19.581 17.745 1.00 0.00 H new ATOM 0 HZ PHE A 29 44.439 18.436 19.910 1.00 0.00 H new ATOM 451 N ARG A 30 41.590 15.931 15.957 1.00 0.00 N ATOM 452 CA ARG A 30 40.427 16.863 15.863 1.00 0.00 C ATOM 453 C ARG A 30 39.495 16.463 14.714 1.00 0.00 C ATOM 454 O ARG A 30 38.700 17.256 14.249 1.00 0.00 O ATOM 455 CB ARG A 30 41.038 18.238 15.592 1.00 0.00 C ATOM 456 CG ARG A 30 41.654 18.789 16.878 1.00 0.00 C ATOM 457 CD ARG A 30 42.102 20.233 16.643 1.00 0.00 C ATOM 458 NE ARG A 30 42.771 20.640 17.910 1.00 0.00 N ATOM 459 CZ ARG A 30 43.146 21.879 18.082 1.00 0.00 C ATOM 460 NH1 ARG A 30 43.837 22.485 17.155 1.00 0.00 N ATOM 461 NH2 ARG A 30 42.829 22.511 19.178 1.00 0.00 N ATOM 0 H ARG A 30 41.700 15.468 16.859 1.00 0.00 H new ATOM 0 HA ARG A 30 39.827 16.848 16.773 1.00 0.00 H new ATOM 0 HB2 ARG A 30 41.799 18.162 14.816 1.00 0.00 H new ATOM 0 HB3 ARG A 30 40.273 18.920 15.222 1.00 0.00 H new ATOM 0 HG2 ARG A 30 40.928 18.749 17.690 1.00 0.00 H new ATOM 0 HG3 ARG A 30 42.504 18.177 17.180 1.00 0.00 H new ATOM 0 HD2 ARG A 30 42.785 20.301 15.796 1.00 0.00 H new ATOM 0 HD3 ARG A 30 41.252 20.879 16.420 1.00 0.00 H new ATOM 0 HE ARG A 30 42.936 19.951 18.644 1.00 0.00 H new ATOM 0 HH11 ARG A 30 44.083 21.991 16.297 1.00 0.00 H new ATOM 0 HH12 ARG A 30 44.130 23.453 17.288 1.00 0.00 H new ATOM 0 HH21 ARG A 30 42.288 22.037 19.901 1.00 0.00 H new ATOM 0 HH22 ARG A 30 43.122 23.479 19.312 1.00 0.00 H new ATOM 475 N PHE A 31 39.580 15.247 14.247 1.00 0.00 N ATOM 476 CA PHE A 31 38.690 14.823 13.127 1.00 0.00 C ATOM 477 C PHE A 31 38.399 13.322 13.207 1.00 0.00 C ATOM 478 O PHE A 31 39.128 12.568 13.820 1.00 0.00 O ATOM 479 CB PHE A 31 39.472 15.146 11.854 1.00 0.00 C ATOM 480 CG PHE A 31 39.538 16.642 11.670 1.00 0.00 C ATOM 481 CD1 PHE A 31 38.359 17.387 11.549 1.00 0.00 C ATOM 482 CD2 PHE A 31 40.780 17.286 11.617 1.00 0.00 C ATOM 483 CE1 PHE A 31 38.422 18.775 11.377 1.00 0.00 C ATOM 484 CE2 PHE A 31 40.844 18.673 11.444 1.00 0.00 C ATOM 485 CZ PHE A 31 39.664 19.418 11.323 1.00 0.00 C ATOM 0 H PHE A 31 40.222 14.533 14.589 1.00 0.00 H new ATOM 0 HA PHE A 31 37.727 15.332 13.158 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.478 14.732 11.918 1.00 0.00 H new ATOM 0 HB3 PHE A 31 38.991 14.684 10.992 1.00 0.00 H new ATOM 0 HD1 PHE A 31 37.401 16.891 11.588 1.00 0.00 H new ATOM 0 HD2 PHE A 31 41.690 16.712 11.710 1.00 0.00 H new ATOM 0 HE1 PHE A 31 37.512 19.350 11.286 1.00 0.00 H new ATOM 0 HE2 PHE A 31 41.803 19.169 11.404 1.00 0.00 H new ATOM 0 HZ PHE A 31 39.713 20.488 11.188 1.00 0.00 H new ATOM 495 N LYS A 32 37.338 12.884 12.585 1.00 0.00 N ATOM 496 CA LYS A 32 36.998 11.433 12.617 1.00 0.00 C ATOM 497 C LYS A 32 36.819 10.907 11.190 1.00 0.00 C ATOM 498 O LYS A 32 36.583 11.661 10.267 1.00 0.00 O ATOM 499 CB LYS A 32 35.681 11.349 13.388 1.00 0.00 C ATOM 500 CG LYS A 32 35.877 11.915 14.796 1.00 0.00 C ATOM 501 CD LYS A 32 36.825 11.011 15.585 1.00 0.00 C ATOM 502 CE LYS A 32 36.965 11.544 17.011 1.00 0.00 C ATOM 503 NZ LYS A 32 35.597 11.437 17.592 1.00 0.00 N ATOM 0 H LYS A 32 36.692 13.469 12.056 1.00 0.00 H new ATOM 0 HA LYS A 32 37.780 10.834 13.085 1.00 0.00 H new ATOM 0 HB2 LYS A 32 34.905 11.907 12.865 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.346 10.313 13.444 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.284 12.925 14.740 1.00 0.00 H new ATOM 0 HG3 LYS A 32 34.917 11.986 15.307 1.00 0.00 H new ATOM 0 HD2 LYS A 32 36.442 9.991 15.602 1.00 0.00 H new ATOM 0 HD3 LYS A 32 37.801 10.977 15.100 1.00 0.00 H new ATOM 0 HE2 LYS A 32 37.685 10.959 17.583 1.00 0.00 H new ATOM 0 HE3 LYS A 32 37.317 12.576 17.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.666 11.299 18.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 35.067 12.310 17.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 35.102 10.627 17.167 1.00 0.00 H new ATOM 517 N CYS A 33 36.933 9.621 11.000 1.00 0.00 N ATOM 518 CA CYS A 33 36.772 9.056 9.630 1.00 0.00 C ATOM 519 C CYS A 33 35.299 8.738 9.360 1.00 0.00 C ATOM 520 O CYS A 33 34.658 8.030 10.112 1.00 0.00 O ATOM 521 CB CYS A 33 37.608 7.774 9.632 1.00 0.00 C ATOM 522 SG CYS A 33 37.701 7.112 7.950 1.00 0.00 S ATOM 0 H CYS A 33 37.130 8.939 11.732 1.00 0.00 H new ATOM 0 HA CYS A 33 37.093 9.751 8.854 1.00 0.00 H new ATOM 0 HB2 CYS A 33 38.610 7.981 10.009 1.00 0.00 H new ATOM 0 HB3 CYS A 33 37.162 7.037 10.300 1.00 0.00 H new ATOM 527 N CYS A 34 34.758 9.254 8.290 1.00 0.00 N ATOM 528 CA CYS A 34 33.327 8.980 7.972 1.00 0.00 C ATOM 529 C CYS A 34 33.218 8.290 6.609 1.00 0.00 C ATOM 530 O CYS A 34 33.882 8.660 5.662 1.00 0.00 O ATOM 531 CB CYS A 34 32.658 10.355 7.937 1.00 0.00 C ATOM 532 SG CYS A 34 32.881 11.177 9.536 1.00 0.00 S ATOM 0 H CYS A 34 35.244 9.853 7.623 1.00 0.00 H new ATOM 0 HA CYS A 34 32.857 8.321 8.702 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.090 10.961 7.141 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.596 10.249 7.716 1.00 0.00 H new ATOM 537 N LYS A 35 32.389 7.288 6.501 1.00 0.00 N ATOM 538 CA LYS A 35 32.247 6.579 5.198 1.00 0.00 C ATOM 539 C LYS A 35 30.797 6.641 4.713 1.00 0.00 C ATOM 540 O LYS A 35 29.873 6.365 5.451 1.00 0.00 O ATOM 541 CB LYS A 35 32.653 5.133 5.486 1.00 0.00 C ATOM 542 CG LYS A 35 32.741 4.356 4.170 1.00 0.00 C ATOM 543 CD LYS A 35 33.985 4.798 3.397 1.00 0.00 C ATOM 544 CE LYS A 35 34.030 4.071 2.050 1.00 0.00 C ATOM 545 NZ LYS A 35 34.431 2.675 2.384 1.00 0.00 N ATOM 0 H LYS A 35 31.805 6.930 7.257 1.00 0.00 H new ATOM 0 HA LYS A 35 32.861 7.028 4.418 1.00 0.00 H new ATOM 0 HB2 LYS A 35 33.614 5.109 6.000 1.00 0.00 H new ATOM 0 HB3 LYS A 35 31.926 4.665 6.149 1.00 0.00 H new ATOM 0 HG2 LYS A 35 32.786 3.285 4.370 1.00 0.00 H new ATOM 0 HG3 LYS A 35 31.847 4.531 3.572 1.00 0.00 H new ATOM 0 HD2 LYS A 35 33.966 5.877 3.240 1.00 0.00 H new ATOM 0 HD3 LYS A 35 34.883 4.576 3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 35 33.059 4.096 1.554 1.00 0.00 H new ATOM 0 HE3 LYS A 35 34.746 4.537 1.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 35.087 2.320 1.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 34.900 2.661 3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 33.586 2.069 2.413 1.00 0.00 H new ATOM 559 N PHE A 36 30.590 7.003 3.475 1.00 0.00 N ATOM 560 CA PHE A 36 29.199 7.082 2.942 1.00 0.00 C ATOM 561 C PHE A 36 28.903 5.871 2.052 1.00 0.00 C ATOM 562 O PHE A 36 29.648 5.560 1.144 1.00 0.00 O ATOM 563 CB PHE A 36 29.160 8.374 2.126 1.00 0.00 C ATOM 564 CG PHE A 36 27.747 8.631 1.658 1.00 0.00 C ATOM 565 CD1 PHE A 36 26.749 8.950 2.588 1.00 0.00 C ATOM 566 CD2 PHE A 36 27.433 8.551 0.295 1.00 0.00 C ATOM 567 CE1 PHE A 36 25.439 9.189 2.155 1.00 0.00 C ATOM 568 CE2 PHE A 36 26.123 8.789 -0.136 1.00 0.00 C ATOM 569 CZ PHE A 36 25.125 9.108 0.793 1.00 0.00 C ATOM 0 H PHE A 36 31.324 7.247 2.810 1.00 0.00 H new ATOM 0 HA PHE A 36 28.452 7.080 3.735 1.00 0.00 H new ATOM 0 HB2 PHE A 36 29.512 9.210 2.731 1.00 0.00 H new ATOM 0 HB3 PHE A 36 29.830 8.296 1.270 1.00 0.00 H new ATOM 0 HD1 PHE A 36 26.990 9.012 3.639 1.00 0.00 H new ATOM 0 HD2 PHE A 36 28.202 8.306 -0.423 1.00 0.00 H new ATOM 0 HE1 PHE A 36 24.670 9.436 2.872 1.00 0.00 H new ATOM 0 HE2 PHE A 36 25.881 8.727 -1.187 1.00 0.00 H new ATOM 0 HZ PHE A 36 24.114 9.291 0.459 1.00 0.00 H new ATOM 579 N GLN A 37 27.821 5.186 2.310 1.00 0.00 N ATOM 580 CA GLN A 37 27.471 3.991 1.486 1.00 0.00 C ATOM 581 C GLN A 37 28.560 2.921 1.608 1.00 0.00 C ATOM 582 O GLN A 37 29.713 3.248 1.382 1.00 0.00 O ATOM 583 CB GLN A 37 27.379 4.503 0.047 1.00 0.00 C ATOM 584 CG GLN A 37 26.784 3.412 -0.845 1.00 0.00 C ATOM 585 CD GLN A 37 26.601 3.954 -2.265 1.00 0.00 C ATOM 586 OE1 GLN A 37 26.481 5.147 -2.461 1.00 0.00 O ATOM 587 NE2 GLN A 37 26.575 3.122 -3.270 1.00 0.00 N ATOM 588 OXT GLN A 37 28.221 1.793 1.923 1.00 0.00 O ATOM 0 H GLN A 37 27.162 5.403 3.058 1.00 0.00 H new ATOM 0 HA GLN A 37 26.538 3.531 1.812 1.00 0.00 H new ATOM 0 HB2 GLN A 37 26.759 5.399 0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 37 28.368 4.784 -0.314 1.00 0.00 H new ATOM 0 HG2 GLN A 37 27.440 2.541 -0.859 1.00 0.00 H new ATOM 0 HG3 GLN A 37 25.825 3.083 -0.444 1.00 0.00 H new ATOM 0 HE21 GLN A 37 26.676 2.120 -3.106 1.00 0.00 H new ATOM 0 HE22 GLN A 37 26.454 3.473 -4.220 1.00 0.00 H new