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 15:sc= 0.199 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 HIS : no HD1:sc=-0.00355 X(o=-0.0035,f=-0.011) 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= -0.0128 K(o=-0.013,f=-0.86) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= 1.24 (180deg=1.05) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0709 X(o=-0.071,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 45.827 4.640 7.740 1.00 0.00 N ATOM 75 CA ALA A 5 45.661 5.911 6.978 1.00 0.00 C ATOM 76 C ALA A 5 44.197 6.095 6.573 1.00 0.00 C ATOM 77 O ALA A 5 43.624 5.272 5.885 1.00 0.00 O ATOM 78 CB ALA A 5 46.545 5.743 5.743 1.00 0.00 C ATOM 0 HA ALA A 5 45.939 6.788 7.563 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.480 6.638 5.125 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.579 5.590 6.053 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.207 4.880 5.168 1.00 0.00 H new ATOM 84 N CYS A 6 43.587 7.169 6.990 1.00 0.00 N ATOM 85 CA CYS A 6 42.162 7.404 6.626 1.00 0.00 C ATOM 86 C CYS A 6 42.062 7.874 5.175 1.00 0.00 C ATOM 87 O CYS A 6 41.008 7.838 4.571 1.00 0.00 O ATOM 88 CB CYS A 6 41.681 8.499 7.578 1.00 0.00 C ATOM 89 SG CYS A 6 41.471 7.802 9.235 1.00 0.00 S ATOM 0 H CYS A 6 44.013 7.894 7.567 1.00 0.00 H new ATOM 0 HA CYS A 6 41.560 6.500 6.712 1.00 0.00 H new ATOM 0 HB2 CYS A 6 42.401 9.317 7.604 1.00 0.00 H new ATOM 0 HB3 CYS A 6 40.738 8.916 7.224 1.00 0.00 H new ATOM 94 N TYR A 7 43.152 8.312 4.606 1.00 0.00 N ATOM 95 CA TYR A 7 43.106 8.777 3.191 1.00 0.00 C ATOM 96 C TYR A 7 43.149 7.573 2.245 1.00 0.00 C ATOM 97 O TYR A 7 42.368 7.475 1.320 1.00 0.00 O ATOM 98 CB TYR A 7 44.327 9.687 3.001 1.00 0.00 C ATOM 99 CG TYR A 7 45.610 8.953 3.315 1.00 0.00 C ATOM 100 CD1 TYR A 7 46.132 8.972 4.614 1.00 0.00 C ATOM 101 CD2 TYR A 7 46.290 8.273 2.297 1.00 0.00 C ATOM 102 CE1 TYR A 7 47.331 8.307 4.897 1.00 0.00 C ATOM 103 CE2 TYR A 7 47.488 7.607 2.581 1.00 0.00 C ATOM 104 CZ TYR A 7 48.009 7.624 3.880 1.00 0.00 C ATOM 105 OH TYR A 7 49.190 6.969 4.159 1.00 0.00 O ATOM 0 H TYR A 7 44.066 8.368 5.056 1.00 0.00 H new ATOM 0 HA TYR A 7 42.188 9.320 2.967 1.00 0.00 H new ATOM 0 HB2 TYR A 7 44.356 10.052 1.974 1.00 0.00 H new ATOM 0 HB3 TYR A 7 44.237 10.560 3.647 1.00 0.00 H new ATOM 0 HD1 TYR A 7 45.609 9.500 5.398 1.00 0.00 H new ATOM 0 HD2 TYR A 7 45.890 8.262 1.294 1.00 0.00 H new ATOM 0 HE1 TYR A 7 47.733 8.321 5.899 1.00 0.00 H new ATOM 0 HE2 TYR A 7 48.011 7.079 1.797 1.00 0.00 H new ATOM 0 HH TYR A 7 49.290 6.874 5.129 1.00 0.00 H new ATOM 115 N ARG A 8 44.036 6.645 2.478 1.00 0.00 N ATOM 116 CA ARG A 8 44.099 5.444 1.595 1.00 0.00 C ATOM 117 C ARG A 8 42.698 4.846 1.441 1.00 0.00 C ATOM 118 O ARG A 8 42.330 4.361 0.390 1.00 0.00 O ATOM 119 CB ARG A 8 45.013 4.454 2.319 1.00 0.00 C ATOM 120 CG ARG A 8 46.438 5.002 2.358 1.00 0.00 C ATOM 121 CD ARG A 8 47.435 3.843 2.384 1.00 0.00 C ATOM 122 NE ARG A 8 48.763 4.496 2.546 1.00 0.00 N ATOM 123 CZ ARG A 8 49.850 3.772 2.581 1.00 0.00 C ATOM 124 NH1 ARG A 8 49.796 2.531 2.981 1.00 0.00 N ATOM 125 NH2 ARG A 8 50.991 4.292 2.217 1.00 0.00 N ATOM 0 H ARG A 8 44.717 6.665 3.237 1.00 0.00 H new ATOM 0 HA ARG A 8 44.471 5.684 0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 8 44.651 4.284 3.333 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.998 3.491 1.810 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.620 5.631 1.487 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.573 5.630 3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.226 3.159 3.206 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.389 3.260 1.464 1.00 0.00 H new ATOM 0 HE ARG A 8 48.824 5.511 2.630 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.905 2.126 3.267 1.00 0.00 H new ATOM 0 HH12 ARG A 8 50.645 1.966 3.008 1.00 0.00 H new ATOM 0 HH21 ARG A 8 51.033 5.262 1.906 1.00 0.00 H new ATOM 0 HH22 ARG A 8 51.840 3.728 2.244 1.00 0.00 H new ATOM 139 N GLU A 9 41.915 4.880 2.487 1.00 0.00 N ATOM 140 CA GLU A 9 40.539 4.315 2.408 1.00 0.00 C ATOM 141 C GLU A 9 39.730 5.059 1.343 1.00 0.00 C ATOM 142 O GLU A 9 38.946 4.476 0.623 1.00 0.00 O ATOM 143 CB GLU A 9 39.932 4.537 3.794 1.00 0.00 C ATOM 144 CG GLU A 9 40.722 3.744 4.836 1.00 0.00 C ATOM 145 CD GLU A 9 40.565 2.246 4.567 1.00 0.00 C ATOM 146 OE1 GLU A 9 39.754 1.897 3.725 1.00 0.00 O ATOM 147 OE2 GLU A 9 41.259 1.473 5.207 1.00 0.00 O ATOM 0 H GLU A 9 42.170 5.275 3.392 1.00 0.00 H new ATOM 0 HA GLU A 9 40.541 3.260 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 9 39.947 5.598 4.042 1.00 0.00 H new ATOM 0 HB3 GLU A 9 38.888 4.223 3.799 1.00 0.00 H new ATOM 0 HG2 GLU A 9 41.775 4.022 4.798 1.00 0.00 H new ATOM 0 HG3 GLU A 9 40.365 3.983 5.838 1.00 0.00 H new ATOM 154 N GLY A 10 39.919 6.346 1.239 1.00 0.00 N ATOM 155 CA GLY A 10 39.166 7.130 0.221 1.00 0.00 C ATOM 156 C GLY A 10 37.983 7.837 0.889 1.00 0.00 C ATOM 157 O GLY A 10 37.178 8.470 0.235 1.00 0.00 O ATOM 0 H GLY A 10 40.563 6.888 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 10 39.823 7.863 -0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.809 6.470 -0.570 1.00 0.00 H new ATOM 161 N GLY A 11 37.868 7.734 2.185 1.00 0.00 N ATOM 162 CA GLY A 11 36.734 8.399 2.885 1.00 0.00 C ATOM 163 C GLY A 11 37.075 9.870 3.129 1.00 0.00 C ATOM 164 O GLY A 11 37.922 10.441 2.469 1.00 0.00 O ATOM 0 H GLY A 11 38.509 7.219 2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 11 35.827 8.320 2.286 1.00 0.00 H new ATOM 0 HA3 GLY A 11 36.535 7.899 3.833 1.00 0.00 H new ATOM 168 N GLU A 12 36.420 10.491 4.072 1.00 0.00 N ATOM 169 CA GLU A 12 36.704 11.926 4.359 1.00 0.00 C ATOM 170 C GLU A 12 36.606 12.194 5.863 1.00 0.00 C ATOM 171 O GLU A 12 35.690 11.749 6.525 1.00 0.00 O ATOM 172 CB GLU A 12 35.623 12.700 3.604 1.00 0.00 C ATOM 173 CG GLU A 12 35.891 14.200 3.727 1.00 0.00 C ATOM 174 CD GLU A 12 34.891 14.970 2.861 1.00 0.00 C ATOM 175 OE1 GLU A 12 33.982 14.345 2.343 1.00 0.00 O ATOM 176 OE2 GLU A 12 35.053 16.173 2.734 1.00 0.00 O ATOM 0 H GLU A 12 35.700 10.066 4.656 1.00 0.00 H new ATOM 0 HA GLU A 12 37.707 12.220 4.050 1.00 0.00 H new ATOM 0 HB2 GLU A 12 35.616 12.406 2.554 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.640 12.461 4.009 1.00 0.00 H new ATOM 0 HG2 GLU A 12 35.803 14.512 4.768 1.00 0.00 H new ATOM 0 HG3 GLU A 12 36.910 14.425 3.412 1.00 0.00 H new ATOM 183 N CYS A 13 37.546 12.918 6.410 1.00 0.00 N ATOM 184 CA CYS A 13 37.504 13.212 7.872 1.00 0.00 C ATOM 185 C CYS A 13 36.584 14.406 8.143 1.00 0.00 C ATOM 186 O CYS A 13 36.621 15.401 7.445 1.00 0.00 O ATOM 187 CB CYS A 13 38.948 13.548 8.251 1.00 0.00 C ATOM 188 SG CYS A 13 39.993 12.089 8.019 1.00 0.00 S ATOM 0 H CYS A 13 38.339 13.318 5.909 1.00 0.00 H new ATOM 0 HA CYS A 13 37.117 12.374 8.452 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.314 14.371 7.637 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.994 13.880 9.288 1.00 0.00 H new ATOM 193 N LEU A 14 35.758 14.318 9.150 1.00 0.00 N ATOM 194 CA LEU A 14 34.838 15.451 9.458 1.00 0.00 C ATOM 195 C LEU A 14 34.963 15.854 10.932 1.00 0.00 C ATOM 196 O LEU A 14 34.984 15.020 11.815 1.00 0.00 O ATOM 197 CB LEU A 14 33.434 14.918 9.166 1.00 0.00 C ATOM 198 CG LEU A 14 33.222 14.816 7.652 1.00 0.00 C ATOM 199 CD1 LEU A 14 33.632 16.132 6.987 1.00 0.00 C ATOM 200 CD2 LEU A 14 34.074 13.676 7.092 1.00 0.00 C ATOM 0 H LEU A 14 35.680 13.513 9.772 1.00 0.00 H new ATOM 0 HA LEU A 14 35.068 16.337 8.867 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.303 13.939 9.627 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.686 15.579 9.603 1.00 0.00 H new ATOM 0 HG LEU A 14 32.170 14.618 7.447 1.00 0.00 H new ATOM 0 HD11 LEU A 14 33.481 16.058 5.910 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.024 16.945 7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 14 34.684 16.331 7.193 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.923 13.604 6.015 1.00 0.00 H new ATOM 0 HD22 LEU A 14 35.126 13.873 7.298 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.781 12.738 7.563 1.00 0.00 H new ATOM 212 N GLN A 15 35.045 17.128 11.200 1.00 0.00 N ATOM 213 CA GLN A 15 35.168 17.591 12.612 1.00 0.00 C ATOM 214 C GLN A 15 33.956 17.136 13.429 1.00 0.00 C ATOM 215 O GLN A 15 34.021 17.006 14.636 1.00 0.00 O ATOM 216 CB GLN A 15 35.202 19.114 12.521 1.00 0.00 C ATOM 217 CG GLN A 15 33.872 19.615 11.951 1.00 0.00 C ATOM 218 CD GLN A 15 33.893 21.142 11.879 1.00 0.00 C ATOM 219 OE1 GLN A 15 33.928 21.711 10.806 1.00 0.00 O ATOM 220 NE2 GLN A 15 33.873 21.833 12.984 1.00 0.00 N ATOM 0 H GLN A 15 35.032 17.870 10.501 1.00 0.00 H new ATOM 0 HA GLN A 15 36.053 17.186 13.103 1.00 0.00 H new ATOM 0 HB2 GLN A 15 35.374 19.545 13.507 1.00 0.00 H new ATOM 0 HB3 GLN A 15 36.027 19.434 11.885 1.00 0.00 H new ATOM 0 HG2 GLN A 15 33.708 19.195 10.958 1.00 0.00 H new ATOM 0 HG3 GLN A 15 33.046 19.281 12.579 1.00 0.00 H new ATOM 0 HE21 GLN A 15 33.844 21.354 13.884 1.00 0.00 H new ATOM 0 HE22 GLN A 15 33.887 22.852 12.948 1.00 0.00 H new ATOM 229 N ARG A 16 32.847 16.901 12.780 1.00 0.00 N ATOM 230 CA ARG A 16 31.628 16.460 13.519 1.00 0.00 C ATOM 231 C ARG A 16 30.858 15.431 12.690 1.00 0.00 C ATOM 232 O ARG A 16 29.666 15.554 12.480 1.00 0.00 O ATOM 233 CB ARG A 16 30.792 17.727 13.704 1.00 0.00 C ATOM 234 CG ARG A 16 31.516 18.689 14.646 1.00 0.00 C ATOM 235 CD ARG A 16 31.401 18.177 16.082 1.00 0.00 C ATOM 236 NE ARG A 16 32.094 19.201 16.911 1.00 0.00 N ATOM 237 CZ ARG A 16 33.377 19.104 17.130 1.00 0.00 C ATOM 238 NH1 ARG A 16 34.209 19.876 16.486 1.00 0.00 N ATOM 239 NH2 ARG A 16 33.828 18.235 17.993 1.00 0.00 N ATOM 0 H ARG A 16 32.732 16.995 11.771 1.00 0.00 H new ATOM 0 HA ARG A 16 31.871 15.991 14.472 1.00 0.00 H new ATOM 0 HB2 ARG A 16 30.622 18.206 12.740 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.813 17.472 14.111 1.00 0.00 H new ATOM 0 HG2 ARG A 16 32.565 18.774 14.361 1.00 0.00 H new ATOM 0 HG3 ARG A 16 31.083 19.686 14.568 1.00 0.00 H new ATOM 0 HD2 ARG A 16 30.358 18.067 16.380 1.00 0.00 H new ATOM 0 HD3 ARG A 16 31.868 17.198 16.191 1.00 0.00 H new ATOM 0 HE ARG A 16 31.566 19.978 17.308 1.00 0.00 H new ATOM 0 HH11 ARG A 16 33.857 20.555 15.812 1.00 0.00 H new ATOM 0 HH12 ARG A 16 35.212 19.800 16.657 1.00 0.00 H new ATOM 0 HH21 ARG A 16 33.178 17.632 18.496 1.00 0.00 H new ATOM 0 HH22 ARG A 16 34.831 18.159 18.164 1.00 0.00 H new ATOM 253 N CYS A 17 31.529 14.422 12.215 1.00 0.00 N ATOM 254 CA CYS A 17 30.841 13.384 11.394 1.00 0.00 C ATOM 255 C CYS A 17 29.483 13.033 12.007 1.00 0.00 C ATOM 256 O CYS A 17 29.347 12.908 13.208 1.00 0.00 O ATOM 257 CB CYS A 17 31.772 12.171 11.424 1.00 0.00 C ATOM 258 SG CYS A 17 31.274 10.999 10.139 1.00 0.00 S ATOM 0 H CYS A 17 32.527 14.269 12.359 1.00 0.00 H new ATOM 0 HA CYS A 17 30.649 13.726 10.377 1.00 0.00 H new ATOM 0 HB2 CYS A 17 32.803 12.486 11.264 1.00 0.00 H new ATOM 0 HB3 CYS A 17 31.733 11.693 12.403 1.00 0.00 H new ATOM 263 N ILE A 18 28.478 12.869 11.189 1.00 0.00 N ATOM 264 CA ILE A 18 27.131 12.525 11.726 1.00 0.00 C ATOM 265 C ILE A 18 26.785 11.070 11.387 1.00 0.00 C ATOM 266 O ILE A 18 27.532 10.385 10.719 1.00 0.00 O ATOM 267 CB ILE A 18 26.166 13.488 11.031 1.00 0.00 C ATOM 268 CG1 ILE A 18 26.200 13.247 9.521 1.00 0.00 C ATOM 269 CG2 ILE A 18 26.585 14.930 11.323 1.00 0.00 C ATOM 270 CD1 ILE A 18 25.076 14.044 8.854 1.00 0.00 C ATOM 0 H ILE A 18 28.532 12.958 10.174 1.00 0.00 H new ATOM 0 HA ILE A 18 27.081 12.618 12.811 1.00 0.00 H new ATOM 0 HB ILE A 18 25.156 13.318 11.404 1.00 0.00 H new ATOM 0 HG12 ILE A 18 27.165 13.549 9.115 1.00 0.00 H new ATOM 0 HG13 ILE A 18 26.083 12.184 9.308 1.00 0.00 H new ATOM 0 HG21 ILE A 18 25.898 15.616 10.828 1.00 0.00 H new ATOM 0 HG22 ILE A 18 26.561 15.105 12.399 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.596 15.098 10.951 1.00 0.00 H new ATOM 0 HD11 ILE A 18 25.098 13.874 7.778 1.00 0.00 H new ATOM 0 HD12 ILE A 18 24.114 13.720 9.253 1.00 0.00 H new ATOM 0 HD13 ILE A 18 25.214 15.106 9.056 1.00 0.00 H new ATOM 282 N GLY A 19 25.659 10.594 11.846 1.00 0.00 N ATOM 283 CA GLY A 19 25.270 9.186 11.553 1.00 0.00 C ATOM 284 C GLY A 19 25.319 8.938 10.046 1.00 0.00 C ATOM 285 O GLY A 19 25.888 7.969 9.583 1.00 0.00 O ATOM 0 H GLY A 19 24.992 11.120 12.411 1.00 0.00 H new ATOM 0 HA2 GLY A 19 25.943 8.499 12.066 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.266 8.990 11.931 1.00 0.00 H new ATOM 289 N LEU A 20 24.720 9.804 9.282 1.00 0.00 N ATOM 290 CA LEU A 20 24.721 9.626 7.800 1.00 0.00 C ATOM 291 C LEU A 20 26.097 9.160 7.319 1.00 0.00 C ATOM 292 O LEU A 20 26.218 8.463 6.332 1.00 0.00 O ATOM 293 CB LEU A 20 24.400 11.010 7.238 1.00 0.00 C ATOM 294 CG LEU A 20 24.389 10.953 5.709 1.00 0.00 C ATOM 295 CD1 LEU A 20 23.563 9.750 5.248 1.00 0.00 C ATOM 296 CD2 LEU A 20 23.767 12.238 5.158 1.00 0.00 C ATOM 0 H LEU A 20 24.227 10.631 9.618 1.00 0.00 H new ATOM 0 HA LEU A 20 24.002 8.874 7.476 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.431 11.347 7.606 1.00 0.00 H new ATOM 0 HB3 LEU A 20 25.141 11.733 7.580 1.00 0.00 H new ATOM 0 HG LEU A 20 25.410 10.854 5.341 1.00 0.00 H new ATOM 0 HD11 LEU A 20 23.555 9.710 4.159 1.00 0.00 H new ATOM 0 HD12 LEU A 20 24.003 8.834 5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.541 9.848 5.615 1.00 0.00 H new ATOM 0 HD21 LEU A 20 23.758 12.200 4.069 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.746 12.335 5.526 1.00 0.00 H new ATOM 0 HD23 LEU A 20 24.354 13.096 5.486 1.00 0.00 H new ATOM 308 N PHE A 21 27.134 9.540 8.010 1.00 0.00 N ATOM 309 CA PHE A 21 28.501 9.121 7.592 1.00 0.00 C ATOM 310 C PHE A 21 29.072 8.110 8.590 1.00 0.00 C ATOM 311 O PHE A 21 29.334 8.435 9.732 1.00 0.00 O ATOM 312 CB PHE A 21 29.325 10.409 7.603 1.00 0.00 C ATOM 313 CG PHE A 21 28.906 11.281 6.445 1.00 0.00 C ATOM 314 CD1 PHE A 21 27.837 12.173 6.591 1.00 0.00 C ATOM 315 CD2 PHE A 21 29.587 11.198 5.224 1.00 0.00 C ATOM 316 CE1 PHE A 21 27.447 12.980 5.516 1.00 0.00 C ATOM 317 CE2 PHE A 21 29.197 12.005 4.149 1.00 0.00 C ATOM 318 CZ PHE A 21 28.127 12.897 4.295 1.00 0.00 C ATOM 0 H PHE A 21 27.095 10.123 8.846 1.00 0.00 H new ATOM 0 HA PHE A 21 28.507 8.639 6.614 1.00 0.00 H new ATOM 0 HB2 PHE A 21 29.179 10.940 8.544 1.00 0.00 H new ATOM 0 HB3 PHE A 21 30.387 10.175 7.531 1.00 0.00 H new ATOM 0 HD1 PHE A 21 27.313 12.238 7.533 1.00 0.00 H new ATOM 0 HD2 PHE A 21 30.413 10.511 5.112 1.00 0.00 H new ATOM 0 HE1 PHE A 21 26.621 13.667 5.628 1.00 0.00 H new ATOM 0 HE2 PHE A 21 29.721 11.940 3.207 1.00 0.00 H new ATOM 0 HZ PHE A 21 27.827 13.521 3.466 1.00 0.00 H new ATOM 328 N HIS A 22 29.274 6.891 8.170 1.00 0.00 N ATOM 329 CA HIS A 22 29.835 5.874 9.104 1.00 0.00 C ATOM 330 C HIS A 22 31.280 6.233 9.441 1.00 0.00 C ATOM 331 O HIS A 22 31.984 6.814 8.641 1.00 0.00 O ATOM 332 CB HIS A 22 29.769 4.550 8.343 1.00 0.00 C ATOM 333 CG HIS A 22 28.331 4.182 8.102 1.00 0.00 C ATOM 334 ND1 HIS A 22 27.444 3.943 9.142 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.608 4.012 6.947 1.00 0.00 C ATOM 336 CE1 HIS A 22 26.251 3.646 8.596 1.00 0.00 C ATOM 337 NE2 HIS A 22 26.295 3.675 7.261 1.00 0.00 N ATOM 0 H HIS A 22 29.076 6.557 7.227 1.00 0.00 H new ATOM 0 HA HIS A 22 29.287 5.821 10.044 1.00 0.00 H new ATOM 0 HB2 HIS A 22 30.297 4.637 7.394 1.00 0.00 H new ATOM 0 HB3 HIS A 22 30.266 3.765 8.913 1.00 0.00 H new ATOM 0 HD2 HIS A 22 27.999 4.123 5.946 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.365 3.412 9.168 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.531 3.490 6.612 1.00 0.00 H new ATOM 345 N LYS A 23 31.726 5.909 10.621 1.00 0.00 N ATOM 346 CA LYS A 23 33.124 6.252 11.003 1.00 0.00 C ATOM 347 C LYS A 23 33.983 4.989 11.112 1.00 0.00 C ATOM 348 O LYS A 23 33.809 4.185 12.006 1.00 0.00 O ATOM 349 CB LYS A 23 33.001 6.934 12.365 1.00 0.00 C ATOM 350 CG LYS A 23 34.389 7.353 12.854 1.00 0.00 C ATOM 351 CD LYS A 23 34.252 8.146 14.154 1.00 0.00 C ATOM 352 CE LYS A 23 33.969 7.182 15.306 1.00 0.00 C ATOM 353 NZ LYS A 23 33.663 8.058 16.472 1.00 0.00 N ATOM 0 H LYS A 23 31.185 5.423 11.336 1.00 0.00 H new ATOM 0 HA LYS A 23 33.605 6.891 10.262 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.352 7.806 12.289 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.540 6.255 13.083 1.00 0.00 H new ATOM 0 HG2 LYS A 23 35.011 6.472 13.016 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.886 7.959 12.096 1.00 0.00 H new ATOM 0 HD2 LYS A 23 35.166 8.706 14.350 1.00 0.00 H new ATOM 0 HD3 LYS A 23 33.445 8.873 14.067 1.00 0.00 H new ATOM 0 HE2 LYS A 23 33.131 6.525 15.075 1.00 0.00 H new ATOM 0 HE3 LYS A 23 34.829 6.543 15.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 33.457 7.469 17.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 34.482 8.667 16.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 32.836 8.650 16.254 1.00 0.00 H new ATOM 367 N ILE A 24 34.924 4.819 10.223 1.00 0.00 N ATOM 368 CA ILE A 24 35.805 3.617 10.300 1.00 0.00 C ATOM 369 C ILE A 24 36.738 3.774 11.496 1.00 0.00 C ATOM 370 O ILE A 24 36.983 2.848 12.244 1.00 0.00 O ATOM 371 CB ILE A 24 36.617 3.607 9.002 1.00 0.00 C ATOM 372 CG1 ILE A 24 35.701 3.877 7.808 1.00 0.00 C ATOM 373 CG2 ILE A 24 37.284 2.239 8.835 1.00 0.00 C ATOM 374 CD1 ILE A 24 36.474 3.626 6.509 1.00 0.00 C ATOM 0 H ILE A 24 35.121 5.456 9.451 1.00 0.00 H new ATOM 0 HA ILE A 24 35.239 2.693 10.418 1.00 0.00 H new ATOM 0 HB ILE A 24 37.378 4.386 9.048 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.825 3.230 7.854 1.00 0.00 H new ATOM 0 HG13 ILE A 24 35.340 4.905 7.837 1.00 0.00 H new ATOM 0 HG21 ILE A 24 37.863 2.227 7.912 1.00 0.00 H new ATOM 0 HG22 ILE A 24 37.945 2.051 9.681 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.519 1.464 8.793 1.00 0.00 H new ATOM 0 HD11 ILE A 24 35.823 3.818 5.656 1.00 0.00 H new ATOM 0 HD12 ILE A 24 37.336 4.291 6.464 1.00 0.00 H new ATOM 0 HD13 ILE A 24 36.813 2.590 6.482 1.00 0.00 H new ATOM 386 N GLY A 25 37.252 4.957 11.676 1.00 0.00 N ATOM 387 CA GLY A 25 38.170 5.218 12.818 1.00 0.00 C ATOM 388 C GLY A 25 38.231 6.726 13.070 1.00 0.00 C ATOM 389 O GLY A 25 37.328 7.458 12.715 1.00 0.00 O ATOM 0 H GLY A 25 37.074 5.762 11.075 1.00 0.00 H new ATOM 0 HA2 GLY A 25 37.818 4.701 13.710 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.165 4.832 12.597 1.00 0.00 H new ATOM 393 N THR A 26 39.286 7.200 13.672 1.00 0.00 N ATOM 394 CA THR A 26 39.395 8.664 13.933 1.00 0.00 C ATOM 395 C THR A 26 40.583 9.243 13.162 1.00 0.00 C ATOM 396 O THR A 26 41.617 8.617 13.034 1.00 0.00 O ATOM 397 CB THR A 26 39.616 8.790 15.440 1.00 0.00 C ATOM 398 OG1 THR A 26 40.869 8.215 15.784 1.00 0.00 O ATOM 399 CG2 THR A 26 38.496 8.066 16.188 1.00 0.00 C ATOM 0 H THR A 26 40.075 6.640 13.994 1.00 0.00 H new ATOM 0 HA THR A 26 38.508 9.209 13.612 1.00 0.00 H new ATOM 0 HB THR A 26 39.611 9.844 15.719 1.00 0.00 H new ATOM 0 HG1 THR A 26 41.012 8.297 16.750 1.00 0.00 H new ATOM 0 HG21 THR A 26 38.657 8.158 17.262 1.00 0.00 H new ATOM 0 HG22 THR A 26 37.536 8.511 15.926 1.00 0.00 H new ATOM 0 HG23 THR A 26 38.495 7.012 15.910 1.00 0.00 H new ATOM 407 N CYS A 27 40.446 10.433 12.647 1.00 0.00 N ATOM 408 CA CYS A 27 41.569 11.047 11.884 1.00 0.00 C ATOM 409 C CYS A 27 42.503 11.794 12.838 1.00 0.00 C ATOM 410 O CYS A 27 42.287 11.829 14.033 1.00 0.00 O ATOM 411 CB CYS A 27 40.900 12.016 10.908 1.00 0.00 C ATOM 412 SG CYS A 27 39.844 11.087 9.768 1.00 0.00 S ATOM 0 H CYS A 27 39.606 11.007 12.721 1.00 0.00 H new ATOM 0 HA CYS A 27 42.176 10.305 11.364 1.00 0.00 H new ATOM 0 HB2 CYS A 27 40.307 12.749 11.455 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.657 12.569 10.352 1.00 0.00 H new ATOM 417 N ASN A 28 43.543 12.390 12.322 1.00 0.00 N ATOM 418 CA ASN A 28 44.491 13.131 13.202 1.00 0.00 C ATOM 419 C ASN A 28 43.780 14.298 13.891 1.00 0.00 C ATOM 420 O ASN A 28 42.834 14.857 13.370 1.00 0.00 O ATOM 421 CB ASN A 28 45.581 13.646 12.261 1.00 0.00 C ATOM 422 CG ASN A 28 46.727 14.241 13.081 1.00 0.00 C ATOM 423 OD1 ASN A 28 47.077 13.722 14.123 1.00 0.00 O ATOM 424 ND2 ASN A 28 47.331 15.314 12.651 1.00 0.00 N ATOM 0 H ASN A 28 43.777 12.396 11.329 1.00 0.00 H new ATOM 0 HA ASN A 28 44.897 12.500 13.993 1.00 0.00 H new ATOM 0 HB2 ASN A 28 45.951 12.833 11.637 1.00 0.00 H new ATOM 0 HB3 ASN A 28 45.170 14.401 11.590 1.00 0.00 H new ATOM 0 HD21 ASN A 28 48.098 15.718 13.189 1.00 0.00 H new ATOM 0 HD22 ASN A 28 47.037 15.749 11.777 1.00 0.00 H new ATOM 431 N PHE A 29 44.232 14.674 15.058 1.00 0.00 N ATOM 432 CA PHE A 29 43.590 15.807 15.789 1.00 0.00 C ATOM 433 C PHE A 29 42.213 15.396 16.320 1.00 0.00 C ATOM 434 O PHE A 29 42.026 14.293 16.795 1.00 0.00 O ATOM 435 CB PHE A 29 43.463 16.929 14.757 1.00 0.00 C ATOM 436 CG PHE A 29 43.589 18.264 15.451 1.00 0.00 C ATOM 437 CD1 PHE A 29 44.742 18.563 16.188 1.00 0.00 C ATOM 438 CD2 PHE A 29 42.555 19.203 15.359 1.00 0.00 C ATOM 439 CE1 PHE A 29 44.861 19.799 16.833 1.00 0.00 C ATOM 440 CE2 PHE A 29 42.674 20.441 16.004 1.00 0.00 C ATOM 441 CZ PHE A 29 43.827 20.738 16.741 1.00 0.00 C ATOM 0 H PHE A 29 45.022 14.243 15.539 1.00 0.00 H new ATOM 0 HA PHE A 29 44.175 16.118 16.655 1.00 0.00 H new ATOM 0 HB2 PHE A 29 44.237 16.828 13.996 1.00 0.00 H new ATOM 0 HB3 PHE A 29 42.503 16.861 14.246 1.00 0.00 H new ATOM 0 HD1 PHE A 29 45.540 17.839 16.258 1.00 0.00 H new ATOM 0 HD2 PHE A 29 41.666 18.973 14.791 1.00 0.00 H new ATOM 0 HE1 PHE A 29 45.750 20.028 17.402 1.00 0.00 H new ATOM 0 HE2 PHE A 29 41.877 21.166 15.933 1.00 0.00 H new ATOM 0 HZ PHE A 29 43.919 21.692 17.239 1.00 0.00 H new ATOM 451 N ARG A 30 41.249 16.276 16.253 1.00 0.00 N ATOM 452 CA ARG A 30 39.889 15.937 16.767 1.00 0.00 C ATOM 453 C ARG A 30 38.970 15.508 15.620 1.00 0.00 C ATOM 454 O ARG A 30 37.796 15.262 15.815 1.00 0.00 O ATOM 455 CB ARG A 30 39.374 17.228 17.404 1.00 0.00 C ATOM 456 CG ARG A 30 40.257 17.603 18.595 1.00 0.00 C ATOM 457 CD ARG A 30 39.776 18.930 19.185 1.00 0.00 C ATOM 458 NE ARG A 30 40.817 19.304 20.185 1.00 0.00 N ATOM 459 CZ ARG A 30 40.678 18.952 21.434 1.00 0.00 C ATOM 460 NH1 ARG A 30 40.320 19.836 22.326 1.00 0.00 N ATOM 461 NH2 ARG A 30 40.896 17.716 21.791 1.00 0.00 N ATOM 0 H ARG A 30 41.344 17.214 15.865 1.00 0.00 H new ATOM 0 HA ARG A 30 39.916 15.109 17.475 1.00 0.00 H new ATOM 0 HB2 ARG A 30 39.376 18.033 16.669 1.00 0.00 H new ATOM 0 HB3 ARG A 30 38.342 17.097 17.731 1.00 0.00 H new ATOM 0 HG2 ARG A 30 40.217 16.820 19.352 1.00 0.00 H new ATOM 0 HG3 ARG A 30 41.297 17.688 18.279 1.00 0.00 H new ATOM 0 HD2 ARG A 30 39.677 19.693 18.413 1.00 0.00 H new ATOM 0 HD3 ARG A 30 38.798 18.823 19.654 1.00 0.00 H new ATOM 0 HE ARG A 30 41.638 19.835 19.893 1.00 0.00 H new ATOM 0 HH11 ARG A 30 40.149 20.802 22.047 1.00 0.00 H new ATOM 0 HH12 ARG A 30 40.211 19.561 23.302 1.00 0.00 H new ATOM 0 HH21 ARG A 30 41.175 17.025 21.094 1.00 0.00 H new ATOM 0 HH22 ARG A 30 40.788 17.440 22.767 1.00 0.00 H new ATOM 475 N PHE A 31 39.487 15.421 14.426 1.00 0.00 N ATOM 476 CA PHE A 31 38.629 15.013 13.276 1.00 0.00 C ATOM 477 C PHE A 31 38.475 13.491 13.238 1.00 0.00 C ATOM 478 O PHE A 31 39.408 12.756 13.497 1.00 0.00 O ATOM 479 CB PHE A 31 39.368 15.512 12.035 1.00 0.00 C ATOM 480 CG PHE A 31 39.287 17.017 11.978 1.00 0.00 C ATOM 481 CD1 PHE A 31 40.182 17.795 12.721 1.00 0.00 C ATOM 482 CD2 PHE A 31 38.314 17.636 11.184 1.00 0.00 C ATOM 483 CE1 PHE A 31 40.106 19.193 12.670 1.00 0.00 C ATOM 484 CE2 PHE A 31 38.237 19.033 11.133 1.00 0.00 C ATOM 485 CZ PHE A 31 39.134 19.811 11.875 1.00 0.00 C ATOM 0 H PHE A 31 40.462 15.614 14.196 1.00 0.00 H new ATOM 0 HA PHE A 31 37.623 15.427 13.345 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.410 15.193 12.065 1.00 0.00 H new ATOM 0 HB3 PHE A 31 38.928 15.078 11.137 1.00 0.00 H new ATOM 0 HD1 PHE A 31 40.932 17.317 13.334 1.00 0.00 H new ATOM 0 HD2 PHE A 31 37.623 17.036 10.611 1.00 0.00 H new ATOM 0 HE1 PHE A 31 40.797 19.793 13.244 1.00 0.00 H new ATOM 0 HE2 PHE A 31 37.486 19.510 10.521 1.00 0.00 H new ATOM 0 HZ PHE A 31 39.076 20.889 11.834 1.00 0.00 H new ATOM 495 N LYS A 32 37.305 13.011 12.919 1.00 0.00 N ATOM 496 CA LYS A 32 37.092 11.537 12.865 1.00 0.00 C ATOM 497 C LYS A 32 37.150 11.045 11.416 1.00 0.00 C ATOM 498 O LYS A 32 37.006 11.812 10.485 1.00 0.00 O ATOM 499 CB LYS A 32 35.695 11.317 13.449 1.00 0.00 C ATOM 500 CG LYS A 32 35.740 11.492 14.967 1.00 0.00 C ATOM 501 CD LYS A 32 35.565 12.972 15.316 1.00 0.00 C ATOM 502 CE LYS A 32 35.691 13.159 16.828 1.00 0.00 C ATOM 503 NZ LYS A 32 35.583 14.630 17.042 1.00 0.00 N ATOM 0 H LYS A 32 36.486 13.576 12.693 1.00 0.00 H new ATOM 0 HA LYS A 32 37.857 10.990 13.417 1.00 0.00 H new ATOM 0 HB2 LYS A 32 34.991 12.026 13.012 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.338 10.318 13.198 1.00 0.00 H new ATOM 0 HG2 LYS A 32 34.953 10.901 15.435 1.00 0.00 H new ATOM 0 HG3 LYS A 32 36.689 11.125 15.358 1.00 0.00 H new ATOM 0 HD2 LYS A 32 36.318 13.569 14.801 1.00 0.00 H new ATOM 0 HD3 LYS A 32 34.591 13.324 14.975 1.00 0.00 H new ATOM 0 HE2 LYS A 32 34.904 12.624 17.359 1.00 0.00 H new ATOM 0 HE3 LYS A 32 36.642 12.775 17.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.372 14.821 18.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 36.482 15.085 16.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 34.820 15.012 16.448 1.00 0.00 H new ATOM 517 N CYS A 33 37.355 9.772 11.220 1.00 0.00 N ATOM 518 CA CYS A 33 37.416 9.232 9.830 1.00 0.00 C ATOM 519 C CYS A 33 36.076 8.588 9.463 1.00 0.00 C ATOM 520 O CYS A 33 35.592 7.706 10.144 1.00 0.00 O ATOM 521 CB CYS A 33 38.533 8.188 9.859 1.00 0.00 C ATOM 522 SG CYS A 33 40.121 9.019 10.117 1.00 0.00 S ATOM 0 H CYS A 33 37.483 9.082 11.960 1.00 0.00 H new ATOM 0 HA CYS A 33 37.610 10.006 9.088 1.00 0.00 H new ATOM 0 HB2 CYS A 33 38.353 7.467 10.657 1.00 0.00 H new ATOM 0 HB3 CYS A 33 38.549 7.630 8.923 1.00 0.00 H new ATOM 527 N CYS A 34 35.466 9.027 8.394 1.00 0.00 N ATOM 528 CA CYS A 34 34.154 8.444 7.992 1.00 0.00 C ATOM 529 C CYS A 34 34.170 8.050 6.513 1.00 0.00 C ATOM 530 O CYS A 34 35.021 8.477 5.757 1.00 0.00 O ATOM 531 CB CYS A 34 33.135 9.558 8.240 1.00 0.00 C ATOM 532 SG CYS A 34 32.816 9.701 10.016 1.00 0.00 S ATOM 0 H CYS A 34 35.820 9.763 7.783 1.00 0.00 H new ATOM 0 HA CYS A 34 33.918 7.540 8.553 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.512 10.504 7.850 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.208 9.342 7.710 1.00 0.00 H new ATOM 537 N LYS A 35 33.235 7.241 6.093 1.00 0.00 N ATOM 538 CA LYS A 35 33.200 6.825 4.662 1.00 0.00 C ATOM 539 C LYS A 35 31.812 7.077 4.066 1.00 0.00 C ATOM 540 O LYS A 35 30.803 6.743 4.655 1.00 0.00 O ATOM 541 CB LYS A 35 33.514 5.328 4.672 1.00 0.00 C ATOM 542 CG LYS A 35 33.680 4.839 3.234 1.00 0.00 C ATOM 543 CD LYS A 35 33.581 3.314 3.195 1.00 0.00 C ATOM 544 CE LYS A 35 33.958 2.816 1.800 1.00 0.00 C ATOM 545 NZ LYS A 35 33.723 1.346 1.841 1.00 0.00 N ATOM 0 H LYS A 35 32.496 6.851 6.678 1.00 0.00 H new ATOM 0 HA LYS A 35 33.911 7.387 4.056 1.00 0.00 H new ATOM 0 HB2 LYS A 35 34.425 5.139 5.240 1.00 0.00 H new ATOM 0 HB3 LYS A 35 32.711 4.779 5.165 1.00 0.00 H new ATOM 0 HG2 LYS A 35 32.912 5.280 2.599 1.00 0.00 H new ATOM 0 HG3 LYS A 35 34.643 5.161 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 35 34.244 2.876 3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 35 32.568 2.998 3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 35 33.348 3.292 1.032 1.00 0.00 H new ATOM 0 HE3 LYS A 35 34.998 3.043 1.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 33.960 0.931 0.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 34.322 0.919 2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 32.723 1.160 2.058 1.00 0.00 H new ATOM 559 N PHE A 36 31.755 7.663 2.902 1.00 0.00 N ATOM 560 CA PHE A 36 30.434 7.937 2.266 1.00 0.00 C ATOM 561 C PHE A 36 29.994 6.743 1.416 1.00 0.00 C ATOM 562 O PHE A 36 30.784 6.143 0.713 1.00 0.00 O ATOM 563 CB PHE A 36 30.672 9.163 1.386 1.00 0.00 C ATOM 564 CG PHE A 36 29.389 9.536 0.682 1.00 0.00 C ATOM 565 CD1 PHE A 36 28.413 10.279 1.355 1.00 0.00 C ATOM 566 CD2 PHE A 36 29.178 9.140 -0.644 1.00 0.00 C ATOM 567 CE1 PHE A 36 27.225 10.628 0.701 1.00 0.00 C ATOM 568 CE2 PHE A 36 27.990 9.489 -1.297 1.00 0.00 C ATOM 569 CZ PHE A 36 27.014 10.233 -0.625 1.00 0.00 C ATOM 0 H PHE A 36 32.567 7.965 2.363 1.00 0.00 H new ATOM 0 HA PHE A 36 29.647 8.105 3.002 1.00 0.00 H new ATOM 0 HB2 PHE A 36 31.021 9.998 1.994 1.00 0.00 H new ATOM 0 HB3 PHE A 36 31.452 8.953 0.655 1.00 0.00 H new ATOM 0 HD1 PHE A 36 28.576 10.583 2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 36 29.931 8.566 -1.163 1.00 0.00 H new ATOM 0 HE1 PHE A 36 26.472 11.202 1.220 1.00 0.00 H new ATOM 0 HE2 PHE A 36 27.827 9.184 -2.320 1.00 0.00 H new ATOM 0 HZ PHE A 36 26.098 10.502 -1.129 1.00 0.00 H new ATOM 579 N GLN A 37 28.738 6.392 1.472 1.00 0.00 N ATOM 580 CA GLN A 37 28.247 5.236 0.666 1.00 0.00 C ATOM 581 C GLN A 37 26.873 5.551 0.068 1.00 0.00 C ATOM 582 O GLN A 37 25.941 5.727 0.836 1.00 0.00 O ATOM 583 CB GLN A 37 28.147 4.075 1.655 1.00 0.00 C ATOM 584 CG GLN A 37 27.721 2.806 0.914 1.00 0.00 C ATOM 585 CD GLN A 37 28.878 2.310 0.043 1.00 0.00 C ATOM 586 OE1 GLN A 37 29.968 2.087 0.530 1.00 0.00 O ATOM 587 NE2 GLN A 37 28.684 2.128 -1.235 1.00 0.00 N ATOM 588 OXT GLN A 37 26.775 5.609 -1.146 1.00 0.00 O ATOM 0 H GLN A 37 28.030 6.856 2.041 1.00 0.00 H new ATOM 0 HA GLN A 37 28.910 5.005 -0.168 1.00 0.00 H new ATOM 0 HB2 GLN A 37 29.108 3.917 2.145 1.00 0.00 H new ATOM 0 HB3 GLN A 37 27.426 4.311 2.437 1.00 0.00 H new ATOM 0 HG2 GLN A 37 27.433 2.035 1.628 1.00 0.00 H new ATOM 0 HG3 GLN A 37 26.847 3.010 0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 37 27.768 2.315 -1.644 1.00 0.00 H new ATOM 0 HE22 GLN A 37 29.448 1.798 -1.825 1.00 0.00 H new