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 Set 1.1: A 22 HIS : no HD1:sc= -5.21! C(o=-8.3!,f=-8.6!) USER MOD Set 1.2: A 37 GLN : amide:sc= -3.06! C(o=-8.3!,f=-15!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -4.31! C(o=-4.3!,f=-10!) USER MOD Single : A 23 LYS NZ :NH3+ -155:sc= -0.171 (180deg=-1.41!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.03! C(o=-2!,f=-3.9!) USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0245) USER MOD Single : A 35 LYS NZ :NH3+ -146:sc= -0.21 (180deg=-1.64!) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 44.579 3.149 7.960 1.00 0.00 N ATOM 75 CA ALA A 5 44.867 4.573 7.625 1.00 0.00 C ATOM 76 C ALA A 5 43.665 5.210 6.919 1.00 0.00 C ATOM 77 O ALA A 5 43.352 4.884 5.793 1.00 0.00 O ATOM 78 CB ALA A 5 46.073 4.518 6.687 1.00 0.00 C ATOM 0 HA ALA A 5 45.064 5.174 8.513 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.351 5.530 6.392 1.00 0.00 H new ATOM 0 HB2 ALA A 5 46.911 4.046 7.200 1.00 0.00 H new ATOM 0 HB3 ALA A 5 45.818 3.938 5.800 1.00 0.00 H new ATOM 84 N CYS A 6 42.993 6.121 7.572 1.00 0.00 N ATOM 85 CA CYS A 6 41.816 6.779 6.931 1.00 0.00 C ATOM 86 C CYS A 6 42.250 7.487 5.644 1.00 0.00 C ATOM 87 O CYS A 6 41.455 7.726 4.757 1.00 0.00 O ATOM 88 CB CYS A 6 41.317 7.794 7.961 1.00 0.00 C ATOM 89 SG CYS A 6 39.862 8.648 7.306 1.00 0.00 S ATOM 0 H CYS A 6 43.207 6.437 8.518 1.00 0.00 H new ATOM 0 HA CYS A 6 41.039 6.065 6.658 1.00 0.00 H new ATOM 0 HB2 CYS A 6 41.067 7.289 8.894 1.00 0.00 H new ATOM 0 HB3 CYS A 6 42.103 8.514 8.189 1.00 0.00 H new ATOM 94 N TYR A 7 43.506 7.823 5.536 1.00 0.00 N ATOM 95 CA TYR A 7 43.992 8.512 4.306 1.00 0.00 C ATOM 96 C TYR A 7 43.989 7.538 3.124 1.00 0.00 C ATOM 97 O TYR A 7 43.633 7.890 2.017 1.00 0.00 O ATOM 98 CB TYR A 7 45.419 8.951 4.635 1.00 0.00 C ATOM 99 CG TYR A 7 46.021 9.647 3.438 1.00 0.00 C ATOM 100 CD1 TYR A 7 45.572 10.922 3.073 1.00 0.00 C ATOM 101 CD2 TYR A 7 47.026 9.019 2.695 1.00 0.00 C ATOM 102 CE1 TYR A 7 46.129 11.568 1.962 1.00 0.00 C ATOM 103 CE2 TYR A 7 47.583 9.664 1.585 1.00 0.00 C ATOM 104 CZ TYR A 7 47.135 10.939 1.219 1.00 0.00 C ATOM 105 OH TYR A 7 47.684 11.574 0.123 1.00 0.00 O ATOM 0 H TYR A 7 44.217 7.650 6.246 1.00 0.00 H new ATOM 0 HA TYR A 7 43.362 9.356 4.027 1.00 0.00 H new ATOM 0 HB2 TYR A 7 45.415 9.621 5.495 1.00 0.00 H new ATOM 0 HB3 TYR A 7 46.023 8.086 4.908 1.00 0.00 H new ATOM 0 HD1 TYR A 7 44.797 11.407 3.648 1.00 0.00 H new ATOM 0 HD2 TYR A 7 47.372 8.036 2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 7 45.783 12.551 1.679 1.00 0.00 H new ATOM 0 HE2 TYR A 7 48.358 9.178 1.011 1.00 0.00 H new ATOM 0 HH TYR A 7 48.369 11.000 -0.278 1.00 0.00 H new ATOM 115 N ARG A 8 44.381 6.315 3.353 1.00 0.00 N ATOM 116 CA ARG A 8 44.399 5.315 2.247 1.00 0.00 C ATOM 117 C ARG A 8 42.969 5.019 1.790 1.00 0.00 C ATOM 118 O ARG A 8 42.717 4.765 0.629 1.00 0.00 O ATOM 119 CB ARG A 8 45.043 4.070 2.858 1.00 0.00 C ATOM 120 CG ARG A 8 45.196 2.987 1.788 1.00 0.00 C ATOM 121 CD ARG A 8 45.773 1.723 2.429 1.00 0.00 C ATOM 122 NE ARG A 8 45.797 0.714 1.336 1.00 0.00 N ATOM 123 CZ ARG A 8 46.144 -0.517 1.595 1.00 0.00 C ATOM 124 NH1 ARG A 8 47.206 -0.755 2.315 1.00 0.00 N ATOM 125 NH2 ARG A 8 45.430 -1.508 1.138 1.00 0.00 N ATOM 0 H ARG A 8 44.690 5.964 4.259 1.00 0.00 H new ATOM 0 HA ARG A 8 44.945 5.665 1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 8 46.018 4.322 3.276 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.430 3.698 3.679 1.00 0.00 H new ATOM 0 HG2 ARG A 8 44.230 2.770 1.333 1.00 0.00 H new ATOM 0 HG3 ARG A 8 45.852 3.337 0.991 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.773 1.902 2.823 1.00 0.00 H new ATOM 0 HD3 ARG A 8 45.157 1.387 3.263 1.00 0.00 H new ATOM 0 HE ARG A 8 45.543 0.984 0.386 1.00 0.00 H new ATOM 0 HH11 ARG A 8 47.763 0.020 2.674 1.00 0.00 H new ATOM 0 HH12 ARG A 8 47.479 -1.716 2.519 1.00 0.00 H new ATOM 0 HH21 ARG A 8 44.599 -1.322 0.577 1.00 0.00 H new ATOM 0 HH22 ARG A 8 45.703 -2.470 1.341 1.00 0.00 H new ATOM 139 N GLU A 9 42.033 5.052 2.697 1.00 0.00 N ATOM 140 CA GLU A 9 40.617 4.778 2.318 1.00 0.00 C ATOM 141 C GLU A 9 40.102 5.872 1.379 1.00 0.00 C ATOM 142 O GLU A 9 39.318 5.621 0.487 1.00 0.00 O ATOM 143 CB GLU A 9 39.847 4.795 3.638 1.00 0.00 C ATOM 144 CG GLU A 9 40.262 3.589 4.482 1.00 0.00 C ATOM 145 CD GLU A 9 40.010 2.303 3.691 1.00 0.00 C ATOM 146 OE1 GLU A 9 38.906 2.138 3.200 1.00 0.00 O ATOM 147 OE2 GLU A 9 40.927 1.503 3.591 1.00 0.00 O ATOM 0 H GLU A 9 42.186 5.257 3.684 1.00 0.00 H new ATOM 0 HA GLU A 9 40.503 3.830 1.792 1.00 0.00 H new ATOM 0 HB2 GLU A 9 40.051 5.719 4.179 1.00 0.00 H new ATOM 0 HB3 GLU A 9 38.774 4.767 3.447 1.00 0.00 H new ATOM 0 HG2 GLU A 9 41.316 3.664 4.749 1.00 0.00 H new ATOM 0 HG3 GLU A 9 39.697 3.572 5.414 1.00 0.00 H new ATOM 154 N GLY A 10 40.543 7.086 1.574 1.00 0.00 N ATOM 155 CA GLY A 10 40.084 8.198 0.693 1.00 0.00 C ATOM 156 C GLY A 10 38.663 8.609 1.081 1.00 0.00 C ATOM 157 O GLY A 10 37.955 9.228 0.312 1.00 0.00 O ATOM 0 H GLY A 10 41.201 7.355 2.305 1.00 0.00 H new ATOM 0 HA2 GLY A 10 40.758 9.050 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 10 40.110 7.883 -0.350 1.00 0.00 H new ATOM 161 N GLY A 11 38.239 8.276 2.268 1.00 0.00 N ATOM 162 CA GLY A 11 36.864 8.654 2.698 1.00 0.00 C ATOM 163 C GLY A 11 36.857 10.120 3.135 1.00 0.00 C ATOM 164 O GLY A 11 37.651 10.917 2.676 1.00 0.00 O ATOM 0 H GLY A 11 38.784 7.759 2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.160 8.503 1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 11 36.539 8.016 3.520 1.00 0.00 H new ATOM 168 N GLU A 12 35.972 10.483 4.021 1.00 0.00 N ATOM 169 CA GLU A 12 35.923 11.897 4.487 1.00 0.00 C ATOM 170 C GLU A 12 36.132 11.952 6.001 1.00 0.00 C ATOM 171 O GLU A 12 35.735 11.060 6.725 1.00 0.00 O ATOM 172 CB GLU A 12 34.525 12.392 4.117 1.00 0.00 C ATOM 173 CG GLU A 12 34.400 12.474 2.595 1.00 0.00 C ATOM 174 CD GLU A 12 32.943 12.748 2.217 1.00 0.00 C ATOM 175 OE1 GLU A 12 32.074 12.389 2.995 1.00 0.00 O ATOM 176 OE2 GLU A 12 32.721 13.310 1.158 1.00 0.00 O ATOM 0 H GLU A 12 35.281 9.862 4.442 1.00 0.00 H new ATOM 0 HA GLU A 12 36.700 12.512 4.033 1.00 0.00 H new ATOM 0 HB2 GLU A 12 33.770 11.716 4.519 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.345 13.371 4.561 1.00 0.00 H new ATOM 0 HG2 GLU A 12 35.042 13.266 2.209 1.00 0.00 H new ATOM 0 HG3 GLU A 12 34.735 11.542 2.141 1.00 0.00 H new ATOM 183 N CYS A 13 36.756 12.987 6.487 1.00 0.00 N ATOM 184 CA CYS A 13 36.989 13.087 7.956 1.00 0.00 C ATOM 185 C CYS A 13 36.356 14.366 8.510 1.00 0.00 C ATOM 186 O CYS A 13 36.738 15.465 8.161 1.00 0.00 O ATOM 187 CB CYS A 13 38.510 13.124 8.113 1.00 0.00 C ATOM 188 SG CYS A 13 39.219 11.590 7.464 1.00 0.00 S ATOM 0 H CYS A 13 37.114 13.766 5.934 1.00 0.00 H new ATOM 0 HA CYS A 13 36.544 12.256 8.502 1.00 0.00 H new ATOM 0 HB2 CYS A 13 38.921 13.981 7.580 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.775 13.244 9.163 1.00 0.00 H new ATOM 193 N LEU A 14 35.388 14.227 9.375 1.00 0.00 N ATOM 194 CA LEU A 14 34.723 15.426 9.960 1.00 0.00 C ATOM 195 C LEU A 14 34.872 15.409 11.482 1.00 0.00 C ATOM 196 O LEU A 14 34.884 14.363 12.097 1.00 0.00 O ATOM 197 CB LEU A 14 33.245 15.292 9.584 1.00 0.00 C ATOM 198 CG LEU A 14 33.070 15.399 8.066 1.00 0.00 C ATOM 199 CD1 LEU A 14 33.807 16.639 7.554 1.00 0.00 C ATOM 200 CD2 LEU A 14 33.635 14.147 7.388 1.00 0.00 C ATOM 0 H LEU A 14 35.028 13.331 9.703 1.00 0.00 H new ATOM 0 HA LEU A 14 35.157 16.356 9.592 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.859 14.335 9.935 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.665 16.070 10.079 1.00 0.00 H new ATOM 0 HG LEU A 14 32.009 15.484 7.831 1.00 0.00 H new ATOM 0 HD11 LEU A 14 33.683 16.716 6.474 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.396 17.529 8.031 1.00 0.00 H new ATOM 0 HD13 LEU A 14 34.867 16.556 7.792 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.508 14.229 6.309 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.695 14.054 7.622 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.104 13.266 7.750 1.00 0.00 H new ATOM 212 N GLN A 15 34.970 16.553 12.101 1.00 0.00 N ATOM 213 CA GLN A 15 35.101 16.577 13.585 1.00 0.00 C ATOM 214 C GLN A 15 33.941 15.798 14.209 1.00 0.00 C ATOM 215 O GLN A 15 34.011 15.347 15.335 1.00 0.00 O ATOM 216 CB GLN A 15 35.021 18.053 13.975 1.00 0.00 C ATOM 217 CG GLN A 15 36.232 18.797 13.409 1.00 0.00 C ATOM 218 CD GLN A 15 37.465 18.478 14.256 1.00 0.00 C ATOM 219 OE1 GLN A 15 37.717 17.334 14.578 1.00 0.00 O ATOM 220 NE2 GLN A 15 38.248 19.450 14.636 1.00 0.00 N ATOM 0 H GLN A 15 34.965 17.467 11.647 1.00 0.00 H new ATOM 0 HA GLN A 15 36.030 16.122 13.929 1.00 0.00 H new ATOM 0 HB2 GLN A 15 34.100 18.492 13.592 1.00 0.00 H new ATOM 0 HB3 GLN A 15 34.994 18.152 15.060 1.00 0.00 H new ATOM 0 HG2 GLN A 15 36.402 18.502 12.373 1.00 0.00 H new ATOM 0 HG3 GLN A 15 36.045 19.871 13.408 1.00 0.00 H new ATOM 0 HE21 GLN A 15 38.037 20.411 14.366 1.00 0.00 H new ATOM 0 HE22 GLN A 15 39.072 19.249 15.203 1.00 0.00 H new ATOM 229 N ARG A 16 32.874 15.642 13.476 1.00 0.00 N ATOM 230 CA ARG A 16 31.698 14.898 14.007 1.00 0.00 C ATOM 231 C ARG A 16 30.702 14.631 12.875 1.00 0.00 C ATOM 232 O ARG A 16 29.647 15.229 12.808 1.00 0.00 O ATOM 233 CB ARG A 16 31.086 15.825 15.057 1.00 0.00 C ATOM 234 CG ARG A 16 29.904 15.125 15.730 1.00 0.00 C ATOM 235 CD ARG A 16 29.302 16.047 16.793 1.00 0.00 C ATOM 236 NE ARG A 16 30.416 16.324 17.743 1.00 0.00 N ATOM 237 CZ ARG A 16 30.248 17.188 18.709 1.00 0.00 C ATOM 238 NH1 ARG A 16 29.206 17.975 18.707 1.00 0.00 N ATOM 239 NH2 ARG A 16 31.120 17.264 19.677 1.00 0.00 N ATOM 0 H ARG A 16 32.766 16.000 12.527 1.00 0.00 H new ATOM 0 HA ARG A 16 31.969 13.931 14.431 1.00 0.00 H new ATOM 0 HB2 ARG A 16 31.835 16.093 15.802 1.00 0.00 H new ATOM 0 HB3 ARG A 16 30.755 16.752 14.590 1.00 0.00 H new ATOM 0 HG2 ARG A 16 29.149 14.868 14.987 1.00 0.00 H new ATOM 0 HG3 ARG A 16 30.233 14.192 16.187 1.00 0.00 H new ATOM 0 HD2 ARG A 16 28.925 16.968 16.348 1.00 0.00 H new ATOM 0 HD3 ARG A 16 28.462 15.570 17.299 1.00 0.00 H new ATOM 0 HE ARG A 16 31.308 15.840 17.640 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.523 17.915 17.952 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.075 18.649 19.461 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.934 16.649 19.680 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.988 17.939 20.431 1.00 0.00 H new ATOM 253 N CYS A 17 31.037 13.741 11.978 1.00 0.00 N ATOM 254 CA CYS A 17 30.119 13.439 10.842 1.00 0.00 C ATOM 255 C CYS A 17 28.810 12.831 11.350 1.00 0.00 C ATOM 256 O CYS A 17 28.790 12.089 12.310 1.00 0.00 O ATOM 257 CB CYS A 17 30.871 12.429 9.975 1.00 0.00 C ATOM 258 SG CYS A 17 31.193 10.928 10.930 1.00 0.00 S ATOM 0 H CYS A 17 31.908 13.210 11.984 1.00 0.00 H new ATOM 0 HA CYS A 17 29.854 14.339 10.288 1.00 0.00 H new ATOM 0 HB2 CYS A 17 30.285 12.189 9.088 1.00 0.00 H new ATOM 0 HB3 CYS A 17 31.810 12.860 9.629 1.00 0.00 H new ATOM 263 N ILE A 18 27.721 13.138 10.699 1.00 0.00 N ATOM 264 CA ILE A 18 26.406 12.576 11.131 1.00 0.00 C ATOM 265 C ILE A 18 25.559 12.216 9.908 1.00 0.00 C ATOM 266 O ILE A 18 25.775 12.716 8.821 1.00 0.00 O ATOM 267 CB ILE A 18 25.730 13.692 11.931 1.00 0.00 C ATOM 268 CG1 ILE A 18 25.499 14.902 11.025 1.00 0.00 C ATOM 269 CG2 ILE A 18 26.616 14.098 13.110 1.00 0.00 C ATOM 270 CD1 ILE A 18 24.489 15.842 11.684 1.00 0.00 C ATOM 0 H ILE A 18 27.683 13.754 9.887 1.00 0.00 H new ATOM 0 HA ILE A 18 26.526 11.668 11.721 1.00 0.00 H new ATOM 0 HB ILE A 18 24.773 13.332 12.310 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.439 15.425 10.851 1.00 0.00 H new ATOM 0 HG13 ILE A 18 25.130 14.577 10.052 1.00 0.00 H new ATOM 0 HG21 ILE A 18 26.128 14.893 13.675 1.00 0.00 H new ATOM 0 HG22 ILE A 18 26.775 13.237 13.759 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.576 14.454 12.738 1.00 0.00 H new ATOM 0 HD11 ILE A 18 24.322 16.706 11.040 1.00 0.00 H new ATOM 0 HD12 ILE A 18 23.547 15.315 11.836 1.00 0.00 H new ATOM 0 HD13 ILE A 18 24.877 16.176 12.646 1.00 0.00 H new ATOM 282 N GLY A 19 24.592 11.357 10.076 1.00 0.00 N ATOM 283 CA GLY A 19 23.729 10.972 8.924 1.00 0.00 C ATOM 284 C GLY A 19 24.180 9.617 8.372 1.00 0.00 C ATOM 285 O GLY A 19 24.619 8.753 9.105 1.00 0.00 O ATOM 0 H GLY A 19 24.362 10.905 10.961 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.687 10.918 9.240 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.787 11.731 8.144 1.00 0.00 H new ATOM 289 N LEU A 20 24.075 9.428 7.085 1.00 0.00 N ATOM 290 CA LEU A 20 24.496 8.130 6.483 1.00 0.00 C ATOM 291 C LEU A 20 25.990 7.896 6.721 1.00 0.00 C ATOM 292 O LEU A 20 26.489 6.799 6.569 1.00 0.00 O ATOM 293 CB LEU A 20 24.221 8.277 4.986 1.00 0.00 C ATOM 294 CG LEU A 20 22.739 8.574 4.756 1.00 0.00 C ATOM 295 CD1 LEU A 20 22.551 9.140 3.345 1.00 0.00 C ATOM 296 CD2 LEU A 20 21.929 7.285 4.900 1.00 0.00 C ATOM 0 H LEU A 20 23.716 10.116 6.424 1.00 0.00 H new ATOM 0 HA LEU A 20 23.963 7.285 6.919 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.830 9.081 4.573 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.503 7.363 4.464 1.00 0.00 H new ATOM 0 HG LEU A 20 22.394 9.300 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 20 21.496 9.353 3.176 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.128 10.059 3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.896 8.411 2.612 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.873 7.499 4.736 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.271 6.557 4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.065 6.880 5.903 1.00 0.00 H new ATOM 308 N PHE A 21 26.708 8.924 7.079 1.00 0.00 N ATOM 309 CA PHE A 21 28.173 8.768 7.310 1.00 0.00 C ATOM 310 C PHE A 21 28.446 8.005 8.608 1.00 0.00 C ATOM 311 O PHE A 21 27.856 8.269 9.637 1.00 0.00 O ATOM 312 CB PHE A 21 28.708 10.196 7.409 1.00 0.00 C ATOM 313 CG PHE A 21 28.475 10.911 6.102 1.00 0.00 C ATOM 314 CD1 PHE A 21 29.428 10.828 5.080 1.00 0.00 C ATOM 315 CD2 PHE A 21 27.307 11.657 5.912 1.00 0.00 C ATOM 316 CE1 PHE A 21 29.212 11.491 3.866 1.00 0.00 C ATOM 317 CE2 PHE A 21 27.090 12.320 4.698 1.00 0.00 C ATOM 318 CZ PHE A 21 28.043 12.238 3.676 1.00 0.00 C ATOM 0 H PHE A 21 26.344 9.866 7.222 1.00 0.00 H new ATOM 0 HA PHE A 21 28.651 8.199 6.512 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.210 10.727 8.220 1.00 0.00 H new ATOM 0 HB3 PHE A 21 29.772 10.182 7.643 1.00 0.00 H new ATOM 0 HD1 PHE A 21 30.330 10.253 5.228 1.00 0.00 H new ATOM 0 HD2 PHE A 21 26.573 11.722 6.701 1.00 0.00 H new ATOM 0 HE1 PHE A 21 29.946 11.426 3.077 1.00 0.00 H new ATOM 0 HE2 PHE A 21 26.188 12.895 4.550 1.00 0.00 H new ATOM 0 HZ PHE A 21 27.877 12.751 2.740 1.00 0.00 H new ATOM 328 N HIS A 22 29.356 7.069 8.566 1.00 0.00 N ATOM 329 CA HIS A 22 29.698 6.293 9.792 1.00 0.00 C ATOM 330 C HIS A 22 31.189 6.466 10.092 1.00 0.00 C ATOM 331 O HIS A 22 31.980 6.699 9.200 1.00 0.00 O ATOM 332 CB HIS A 22 29.373 4.840 9.451 1.00 0.00 C ATOM 333 CG HIS A 22 27.923 4.732 9.061 1.00 0.00 C ATOM 334 ND1 HIS A 22 26.902 4.728 10.000 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.307 4.630 7.838 1.00 0.00 C ATOM 336 CE1 HIS A 22 25.739 4.626 9.332 1.00 0.00 C ATOM 337 NE2 HIS A 22 25.928 4.562 8.013 1.00 0.00 N ATOM 0 H HIS A 22 29.880 6.808 7.731 1.00 0.00 H new ATOM 0 HA HIS A 22 29.147 6.622 10.673 1.00 0.00 H new ATOM 0 HB2 HIS A 22 30.008 4.496 8.634 1.00 0.00 H new ATOM 0 HB3 HIS A 22 29.580 4.199 10.308 1.00 0.00 H new ATOM 0 HD2 HIS A 22 27.815 4.606 6.885 1.00 0.00 H new ATOM 0 HE1 HIS A 22 24.769 4.599 9.806 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.215 4.481 7.288 1.00 0.00 H new ATOM 345 N LYS A 23 31.586 6.374 11.332 1.00 0.00 N ATOM 346 CA LYS A 23 33.031 6.564 11.652 1.00 0.00 C ATOM 347 C LYS A 23 33.782 5.232 11.684 1.00 0.00 C ATOM 348 O LYS A 23 33.420 4.315 12.393 1.00 0.00 O ATOM 349 CB LYS A 23 33.063 7.205 13.039 1.00 0.00 C ATOM 350 CG LYS A 23 34.522 7.415 13.459 1.00 0.00 C ATOM 351 CD LYS A 23 34.571 7.977 14.881 1.00 0.00 C ATOM 352 CE LYS A 23 36.030 8.083 15.332 1.00 0.00 C ATOM 353 NZ LYS A 23 36.516 6.674 15.381 1.00 0.00 N ATOM 0 H LYS A 23 30.981 6.178 12.130 1.00 0.00 H new ATOM 0 HA LYS A 23 33.516 7.179 10.894 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.534 8.158 13.025 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.552 6.567 13.760 1.00 0.00 H new ATOM 0 HG2 LYS A 23 35.064 6.471 13.412 1.00 0.00 H new ATOM 0 HG3 LYS A 23 35.015 8.100 12.769 1.00 0.00 H new ATOM 0 HD2 LYS A 23 34.096 8.957 14.914 1.00 0.00 H new ATOM 0 HD3 LYS A 23 34.014 7.330 15.559 1.00 0.00 H new ATOM 0 HE2 LYS A 23 36.617 8.680 14.635 1.00 0.00 H new ATOM 0 HE3 LYS A 23 36.109 8.563 16.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 37.308 6.603 16.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 35.743 6.051 15.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 36.836 6.384 14.435 1.00 0.00 H new ATOM 367 N ILE A 24 34.849 5.140 10.941 1.00 0.00 N ATOM 368 CA ILE A 24 35.662 3.894 10.946 1.00 0.00 C ATOM 369 C ILE A 24 36.891 4.128 11.821 1.00 0.00 C ATOM 370 O ILE A 24 37.336 3.260 12.542 1.00 0.00 O ATOM 371 CB ILE A 24 36.076 3.661 9.492 1.00 0.00 C ATOM 372 CG1 ILE A 24 34.893 3.946 8.567 1.00 0.00 C ATOM 373 CG2 ILE A 24 36.525 2.208 9.315 1.00 0.00 C ATOM 374 CD1 ILE A 24 35.234 3.479 7.151 1.00 0.00 C ATOM 0 H ILE A 24 35.194 5.878 10.328 1.00 0.00 H new ATOM 0 HA ILE A 24 35.119 3.034 11.337 1.00 0.00 H new ATOM 0 HB ILE A 24 36.899 4.330 9.240 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.003 3.431 8.927 1.00 0.00 H new ATOM 0 HG13 ILE A 24 34.666 5.012 8.566 1.00 0.00 H new ATOM 0 HG21 ILE A 24 36.820 2.042 8.279 1.00 0.00 H new ATOM 0 HG22 ILE A 24 37.372 2.007 9.970 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.703 1.539 9.570 1.00 0.00 H new ATOM 0 HD11 ILE A 24 34.392 3.681 6.489 1.00 0.00 H new ATOM 0 HD12 ILE A 24 36.114 4.014 6.793 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.440 2.409 7.161 1.00 0.00 H new ATOM 386 N GLY A 25 37.427 5.316 11.763 1.00 0.00 N ATOM 387 CA GLY A 25 38.617 5.645 12.590 1.00 0.00 C ATOM 388 C GLY A 25 38.695 7.161 12.774 1.00 0.00 C ATOM 389 O GLY A 25 37.689 7.841 12.813 1.00 0.00 O ATOM 0 H GLY A 25 37.088 6.076 11.174 1.00 0.00 H new ATOM 0 HA2 GLY A 25 38.549 5.152 13.560 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.523 5.278 12.108 1.00 0.00 H new ATOM 393 N THR A 26 39.876 7.700 12.888 1.00 0.00 N ATOM 394 CA THR A 26 40.000 9.173 13.070 1.00 0.00 C ATOM 395 C THR A 26 41.119 9.730 12.184 1.00 0.00 C ATOM 396 O THR A 26 42.096 9.062 11.909 1.00 0.00 O ATOM 397 CB THR A 26 40.336 9.361 14.552 1.00 0.00 C ATOM 398 OG1 THR A 26 41.630 8.836 14.814 1.00 0.00 O ATOM 399 CG2 THR A 26 39.301 8.625 15.407 1.00 0.00 C ATOM 0 H THR A 26 40.757 7.187 12.863 1.00 0.00 H new ATOM 0 HA THR A 26 39.089 9.701 12.789 1.00 0.00 H new ATOM 0 HB THR A 26 40.319 10.423 14.798 1.00 0.00 H new ATOM 0 HG1 THR A 26 41.847 8.958 15.762 1.00 0.00 H new ATOM 0 HG21 THR A 26 39.540 8.758 16.462 1.00 0.00 H new ATOM 0 HG22 THR A 26 38.309 9.029 15.205 1.00 0.00 H new ATOM 0 HG23 THR A 26 39.317 7.563 15.163 1.00 0.00 H new ATOM 407 N CYS A 27 40.983 10.951 11.739 1.00 0.00 N ATOM 408 CA CYS A 27 42.039 11.556 10.872 1.00 0.00 C ATOM 409 C CYS A 27 42.680 12.746 11.592 1.00 0.00 C ATOM 410 O CYS A 27 42.144 13.260 12.553 1.00 0.00 O ATOM 411 CB CYS A 27 41.311 12.026 9.608 1.00 0.00 C ATOM 412 SG CYS A 27 40.148 10.753 9.053 1.00 0.00 S ATOM 0 H CYS A 27 40.187 11.556 11.938 1.00 0.00 H new ATOM 0 HA CYS A 27 42.834 10.849 10.637 1.00 0.00 H new ATOM 0 HB2 CYS A 27 40.777 12.955 9.810 1.00 0.00 H new ATOM 0 HB3 CYS A 27 42.034 12.239 8.820 1.00 0.00 H new ATOM 417 N ASN A 28 43.820 13.187 11.131 1.00 0.00 N ATOM 418 CA ASN A 28 44.502 14.345 11.786 1.00 0.00 C ATOM 419 C ASN A 28 44.360 14.266 13.308 1.00 0.00 C ATOM 420 O ASN A 28 44.336 15.271 13.989 1.00 0.00 O ATOM 421 CB ASN A 28 43.796 15.590 11.245 1.00 0.00 C ATOM 422 CG ASN A 28 44.591 16.836 11.644 1.00 0.00 C ATOM 423 OD1 ASN A 28 45.384 16.793 12.564 1.00 0.00 O ATOM 424 ND2 ASN A 28 44.412 17.949 10.988 1.00 0.00 N ATOM 0 H ASN A 28 44.311 12.795 10.327 1.00 0.00 H new ATOM 0 HA ASN A 28 45.571 14.358 11.572 1.00 0.00 H new ATOM 0 HB2 ASN A 28 43.711 15.531 10.160 1.00 0.00 H new ATOM 0 HB3 ASN A 28 42.782 15.649 11.642 1.00 0.00 H new ATOM 0 HD21 ASN A 28 44.938 18.784 11.247 1.00 0.00 H new ATOM 0 HD22 ASN A 28 43.746 17.985 10.216 1.00 0.00 H new ATOM 431 N PHE A 29 44.265 13.078 13.843 1.00 0.00 N ATOM 432 CA PHE A 29 44.126 12.923 15.322 1.00 0.00 C ATOM 433 C PHE A 29 42.856 13.622 15.818 1.00 0.00 C ATOM 434 O PHE A 29 41.874 12.985 16.147 1.00 0.00 O ATOM 435 CB PHE A 29 45.372 13.583 15.916 1.00 0.00 C ATOM 436 CG PHE A 29 45.359 13.425 17.418 1.00 0.00 C ATOM 437 CD1 PHE A 29 45.653 12.183 17.993 1.00 0.00 C ATOM 438 CD2 PHE A 29 45.055 14.520 18.236 1.00 0.00 C ATOM 439 CE1 PHE A 29 45.641 12.036 19.385 1.00 0.00 C ATOM 440 CE2 PHE A 29 45.042 14.373 19.628 1.00 0.00 C ATOM 441 CZ PHE A 29 45.336 13.131 20.203 1.00 0.00 C ATOM 0 H PHE A 29 44.278 12.204 13.317 1.00 0.00 H new ATOM 0 HA PHE A 29 44.043 11.877 15.616 1.00 0.00 H new ATOM 0 HB2 PHE A 29 46.271 13.128 15.500 1.00 0.00 H new ATOM 0 HB3 PHE A 29 45.398 14.640 15.651 1.00 0.00 H new ATOM 0 HD1 PHE A 29 45.889 11.338 17.363 1.00 0.00 H new ATOM 0 HD2 PHE A 29 44.830 15.479 17.793 1.00 0.00 H new ATOM 0 HE1 PHE A 29 45.867 11.078 19.828 1.00 0.00 H new ATOM 0 HE2 PHE A 29 44.805 15.218 20.258 1.00 0.00 H new ATOM 0 HZ PHE A 29 45.328 13.017 21.277 1.00 0.00 H new ATOM 451 N ARG A 30 42.869 14.925 15.882 1.00 0.00 N ATOM 452 CA ARG A 30 41.665 15.663 16.364 1.00 0.00 C ATOM 453 C ARG A 30 40.448 15.336 15.489 1.00 0.00 C ATOM 454 O ARG A 30 39.385 15.015 15.985 1.00 0.00 O ATOM 455 CB ARG A 30 42.034 17.141 16.239 1.00 0.00 C ATOM 456 CG ARG A 30 43.097 17.492 17.284 1.00 0.00 C ATOM 457 CD ARG A 30 43.202 19.014 17.419 1.00 0.00 C ATOM 458 NE ARG A 30 44.257 19.234 18.448 1.00 0.00 N ATOM 459 CZ ARG A 30 44.927 20.356 18.468 1.00 0.00 C ATOM 460 NH1 ARG A 30 44.327 21.477 18.177 1.00 0.00 N ATOM 461 NH2 ARG A 30 46.195 20.357 18.777 1.00 0.00 N ATOM 0 H ARG A 30 43.661 15.512 15.621 1.00 0.00 H new ATOM 0 HA ARG A 30 41.398 15.391 17.385 1.00 0.00 H new ATOM 0 HB2 ARG A 30 42.411 17.349 15.238 1.00 0.00 H new ATOM 0 HB3 ARG A 30 41.149 17.761 16.382 1.00 0.00 H new ATOM 0 HG2 ARG A 30 42.837 17.049 18.245 1.00 0.00 H new ATOM 0 HG3 ARG A 30 44.061 17.075 16.991 1.00 0.00 H new ATOM 0 HD2 ARG A 30 43.472 19.477 16.470 1.00 0.00 H new ATOM 0 HD3 ARG A 30 42.252 19.450 17.727 1.00 0.00 H new ATOM 0 HE ARG A 30 44.456 18.509 19.137 1.00 0.00 H new ATOM 0 HH11 ARG A 30 43.336 21.477 17.934 1.00 0.00 H new ATOM 0 HH12 ARG A 30 44.849 22.353 18.192 1.00 0.00 H new ATOM 0 HH21 ARG A 30 46.665 19.481 19.004 1.00 0.00 H new ATOM 0 HH22 ARG A 30 46.716 21.234 18.792 1.00 0.00 H new ATOM 475 N PHE A 31 40.592 15.420 14.194 1.00 0.00 N ATOM 476 CA PHE A 31 39.441 15.121 13.291 1.00 0.00 C ATOM 477 C PHE A 31 39.132 13.621 13.294 1.00 0.00 C ATOM 478 O PHE A 31 39.966 12.804 13.629 1.00 0.00 O ATOM 479 CB PHE A 31 39.900 15.577 11.907 1.00 0.00 C ATOM 480 CG PHE A 31 40.000 17.082 11.888 1.00 0.00 C ATOM 481 CD1 PHE A 31 41.193 17.709 12.268 1.00 0.00 C ATOM 482 CD2 PHE A 31 38.900 17.852 11.491 1.00 0.00 C ATOM 483 CE1 PHE A 31 41.286 19.106 12.252 1.00 0.00 C ATOM 484 CE2 PHE A 31 38.994 19.248 11.475 1.00 0.00 C ATOM 485 CZ PHE A 31 40.186 19.875 11.854 1.00 0.00 C ATOM 0 H PHE A 31 41.457 15.683 13.721 1.00 0.00 H new ATOM 0 HA PHE A 31 38.528 15.626 13.605 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.866 15.133 11.667 1.00 0.00 H new ATOM 0 HB3 PHE A 31 39.196 15.238 11.147 1.00 0.00 H new ATOM 0 HD1 PHE A 31 42.042 17.115 12.573 1.00 0.00 H new ATOM 0 HD2 PHE A 31 37.980 17.369 11.197 1.00 0.00 H new ATOM 0 HE1 PHE A 31 42.206 19.590 12.546 1.00 0.00 H new ATOM 0 HE2 PHE A 31 38.145 19.842 11.170 1.00 0.00 H new ATOM 0 HZ PHE A 31 40.257 20.953 11.839 1.00 0.00 H new ATOM 495 N LYS A 32 37.934 13.255 12.922 1.00 0.00 N ATOM 496 CA LYS A 32 37.565 11.809 12.903 1.00 0.00 C ATOM 497 C LYS A 32 37.443 11.312 11.460 1.00 0.00 C ATOM 498 O LYS A 32 37.421 12.088 10.525 1.00 0.00 O ATOM 499 CB LYS A 32 36.210 11.737 13.607 1.00 0.00 C ATOM 500 CG LYS A 32 36.351 12.246 15.042 1.00 0.00 C ATOM 501 CD LYS A 32 37.287 11.320 15.822 1.00 0.00 C ATOM 502 CE LYS A 32 37.495 11.876 17.233 1.00 0.00 C ATOM 503 NZ LYS A 32 38.123 10.760 17.995 1.00 0.00 N ATOM 0 H LYS A 32 37.195 13.895 12.630 1.00 0.00 H new ATOM 0 HA LYS A 32 38.314 11.187 13.392 1.00 0.00 H new ATOM 0 HB2 LYS A 32 35.476 12.336 13.068 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.844 10.710 13.609 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.745 13.262 15.042 1.00 0.00 H new ATOM 0 HG3 LYS A 32 35.374 12.283 15.524 1.00 0.00 H new ATOM 0 HD2 LYS A 32 36.864 10.317 15.874 1.00 0.00 H new ATOM 0 HD3 LYS A 32 38.244 11.236 15.308 1.00 0.00 H new ATOM 0 HE2 LYS A 32 38.137 12.756 17.220 1.00 0.00 H new ATOM 0 HE3 LYS A 32 36.549 12.178 17.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 38.235 11.039 18.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 37.517 9.917 17.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 39.056 10.544 17.589 1.00 0.00 H new ATOM 517 N CYS A 33 37.356 10.023 11.271 1.00 0.00 N ATOM 518 CA CYS A 33 37.230 9.477 9.888 1.00 0.00 C ATOM 519 C CYS A 33 35.802 8.975 9.657 1.00 0.00 C ATOM 520 O CYS A 33 35.236 8.289 10.483 1.00 0.00 O ATOM 521 CB CYS A 33 38.226 8.318 9.827 1.00 0.00 C ATOM 522 SG CYS A 33 38.298 7.674 8.137 1.00 0.00 S ATOM 0 H CYS A 33 37.367 9.324 12.014 1.00 0.00 H new ATOM 0 HA CYS A 33 37.435 10.225 9.123 1.00 0.00 H new ATOM 0 HB2 CYS A 33 39.213 8.656 10.141 1.00 0.00 H new ATOM 0 HB3 CYS A 33 37.925 7.529 10.516 1.00 0.00 H new ATOM 527 N CYS A 34 35.213 9.313 8.543 1.00 0.00 N ATOM 528 CA CYS A 34 33.820 8.853 8.275 1.00 0.00 C ATOM 529 C CYS A 34 33.660 8.461 6.805 1.00 0.00 C ATOM 530 O CYS A 34 34.098 9.160 5.913 1.00 0.00 O ATOM 531 CB CYS A 34 32.939 10.054 8.617 1.00 0.00 C ATOM 532 SG CYS A 34 33.064 10.396 10.391 1.00 0.00 S ATOM 0 H CYS A 34 35.633 9.885 7.810 1.00 0.00 H new ATOM 0 HA CYS A 34 33.554 7.973 8.860 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.253 10.926 8.043 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.903 9.850 8.346 1.00 0.00 H new ATOM 537 N LYS A 35 33.036 7.343 6.548 1.00 0.00 N ATOM 538 CA LYS A 35 32.850 6.899 5.137 1.00 0.00 C ATOM 539 C LYS A 35 31.374 6.987 4.740 1.00 0.00 C ATOM 540 O LYS A 35 30.490 6.811 5.554 1.00 0.00 O ATOM 541 CB LYS A 35 33.321 5.445 5.116 1.00 0.00 C ATOM 542 CG LYS A 35 33.358 4.944 3.672 1.00 0.00 C ATOM 543 CD LYS A 35 34.110 3.613 3.612 1.00 0.00 C ATOM 544 CE LYS A 35 34.015 3.038 2.197 1.00 0.00 C ATOM 545 NZ LYS A 35 32.560 2.814 1.974 1.00 0.00 N ATOM 0 H LYS A 35 32.647 6.718 7.254 1.00 0.00 H new ATOM 0 HA LYS A 35 33.404 7.521 4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 35 34.311 5.365 5.566 1.00 0.00 H new ATOM 0 HB3 LYS A 35 32.650 4.825 5.711 1.00 0.00 H new ATOM 0 HG2 LYS A 35 32.344 4.818 3.294 1.00 0.00 H new ATOM 0 HG3 LYS A 35 33.847 5.679 3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 35 35.154 3.760 3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 35 33.687 2.911 4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 35 34.426 3.729 1.461 1.00 0.00 H new ATOM 0 HE3 LYS A 35 34.576 2.108 2.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 32.426 1.971 1.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 32.086 2.672 2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 32.150 3.642 1.497 1.00 0.00 H new ATOM 559 N PHE A 36 31.101 7.252 3.491 1.00 0.00 N ATOM 560 CA PHE A 36 29.681 7.343 3.045 1.00 0.00 C ATOM 561 C PHE A 36 29.126 5.941 2.782 1.00 0.00 C ATOM 562 O PHE A 36 29.831 5.059 2.332 1.00 0.00 O ATOM 563 CB PHE A 36 29.722 8.159 1.753 1.00 0.00 C ATOM 564 CG PHE A 36 28.317 8.326 1.224 1.00 0.00 C ATOM 565 CD1 PHE A 36 27.474 9.298 1.777 1.00 0.00 C ATOM 566 CD2 PHE A 36 27.858 7.507 0.187 1.00 0.00 C ATOM 567 CE1 PHE A 36 26.170 9.449 1.290 1.00 0.00 C ATOM 568 CE2 PHE A 36 26.554 7.658 -0.299 1.00 0.00 C ATOM 569 CZ PHE A 36 25.710 8.629 0.252 1.00 0.00 C ATOM 0 H PHE A 36 31.797 7.409 2.762 1.00 0.00 H new ATOM 0 HA PHE A 36 29.038 7.805 3.794 1.00 0.00 H new ATOM 0 HB2 PHE A 36 30.171 9.135 1.939 1.00 0.00 H new ATOM 0 HB3 PHE A 36 30.345 7.658 1.012 1.00 0.00 H new ATOM 0 HD1 PHE A 36 27.829 9.930 2.578 1.00 0.00 H new ATOM 0 HD2 PHE A 36 28.510 6.758 -0.239 1.00 0.00 H new ATOM 0 HE1 PHE A 36 25.519 10.198 1.715 1.00 0.00 H new ATOM 0 HE2 PHE A 36 26.199 7.025 -1.099 1.00 0.00 H new ATOM 0 HZ PHE A 36 24.704 8.746 -0.123 1.00 0.00 H new ATOM 579 N GLN A 37 27.870 5.726 3.063 1.00 0.00 N ATOM 580 CA GLN A 37 27.276 4.376 2.834 1.00 0.00 C ATOM 581 C GLN A 37 25.984 4.496 2.019 1.00 0.00 C ATOM 582 O GLN A 37 25.386 5.559 2.045 1.00 0.00 O ATOM 583 CB GLN A 37 26.983 3.839 4.235 1.00 0.00 C ATOM 584 CG GLN A 37 26.427 2.418 4.140 1.00 0.00 C ATOM 585 CD GLN A 37 26.386 1.798 5.539 1.00 0.00 C ATOM 586 OE1 GLN A 37 26.398 2.502 6.529 1.00 0.00 O ATOM 587 NE2 GLN A 37 26.339 0.500 5.665 1.00 0.00 N ATOM 588 OXT GLN A 37 25.616 3.523 1.382 1.00 0.00 O ATOM 0 H GLN A 37 27.230 6.424 3.441 1.00 0.00 H new ATOM 0 HA GLN A 37 27.940 3.718 2.273 1.00 0.00 H new ATOM 0 HB2 GLN A 37 27.894 3.844 4.834 1.00 0.00 H new ATOM 0 HB3 GLN A 37 26.266 4.487 4.740 1.00 0.00 H new ATOM 0 HG2 GLN A 37 25.427 2.434 3.707 1.00 0.00 H new ATOM 0 HG3 GLN A 37 27.050 1.814 3.480 1.00 0.00 H new ATOM 0 HE21 GLN A 37 26.329 -0.093 4.835 1.00 0.00 H new ATOM 0 HE22 GLN A 37 26.312 0.078 6.593 1.00 0.00 H new