USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 336 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 9 THR OG1 : rot 25:sc= 0.056 USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 173:sc= -2.43 (180deg=-2.8!) USER MOD Single : A 15 HIS : no HE2:sc= 0.0594 K(o=0.059,f=-0.59) USER MOD Single : A 19 MET CE :methyl -169:sc= -7.6! (180deg=-8.46!) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.0562 USER MOD Single : A 25 GLN : amide:sc= -4.47! C(o=-4.5!,f=-6.6!) USER MOD Single : A 27 ASN : amide:sc= -1.35 K(o=-1.3,f=-3.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 168:sc= -0.0207 (180deg=-0.206) USER MOD Single : A 34 HIS : no HD1:sc= -2.58! C(o=-2.6!,f=-3.1!) USER MOD Single : A 35 ASN : amide:sc=-0.00803 K(o=-0.008,f=-1.6) USER MOD Single : A 37 ASN : amide:sc= -1.33 K(o=-1.3,f=-7.4!) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 43 THR OG1 : rot 92:sc= 1.27 USER MOD Single : A 47 GLN :FLIP amide:sc= -1.94! C(o=-3.1!,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -4.405 6.427 -1.456 1.00 0.00 N ATOM 84 CA THR A 9 -4.826 5.115 -0.982 1.00 0.00 C ATOM 85 C THR A 9 -5.562 4.346 -2.073 1.00 0.00 C ATOM 86 O THR A 9 -5.050 3.363 -2.606 1.00 0.00 O ATOM 87 CB THR A 9 -5.739 5.231 0.254 1.00 0.00 C ATOM 88 OG1 THR A 9 -5.040 5.885 1.319 1.00 0.00 O ATOM 89 CG2 THR A 9 -6.203 3.857 0.714 1.00 0.00 C ATOM 0 HA THR A 9 -3.921 4.573 -0.707 1.00 0.00 H new ATOM 0 HB THR A 9 -6.614 5.820 -0.021 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.336 6.456 0.946 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.846 3.964 1.588 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.759 3.373 -0.089 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.337 3.248 0.973 1.00 0.00 H new ATOM 97 N ALA A 10 -6.767 4.802 -2.401 1.00 0.00 N ATOM 98 CA ALA A 10 -7.572 4.158 -3.432 1.00 0.00 C ATOM 99 C ALA A 10 -6.705 3.698 -4.598 1.00 0.00 C ATOM 100 O ALA A 10 -6.636 2.507 -4.901 1.00 0.00 O ATOM 101 CB ALA A 10 -8.658 5.105 -3.921 1.00 0.00 C ATOM 0 H ALA A 10 -7.207 5.614 -1.968 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.042 3.278 -2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.252 4.612 -4.691 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.303 5.381 -3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.199 6.002 -4.337 1.00 0.00 H new ATOM 107 N ALA A 11 -6.045 4.649 -5.251 1.00 0.00 N ATOM 108 CA ALA A 11 -5.181 4.340 -6.384 1.00 0.00 C ATOM 109 C ALA A 11 -4.383 3.065 -6.134 1.00 0.00 C ATOM 110 O ALA A 11 -4.614 2.039 -6.775 1.00 0.00 O ATOM 111 CB ALA A 11 -4.244 5.505 -6.666 1.00 0.00 C ATOM 0 H ALA A 11 -6.092 5.640 -5.015 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.813 4.177 -7.257 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.605 5.261 -7.514 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.829 6.395 -6.897 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.626 5.695 -5.789 1.00 0.00 H new ATOM 117 N LEU A 12 -3.442 3.136 -5.199 1.00 0.00 N ATOM 118 CA LEU A 12 -2.608 1.987 -4.864 1.00 0.00 C ATOM 119 C LEU A 12 -3.465 0.762 -4.559 1.00 0.00 C ATOM 120 O LEU A 12 -3.354 -0.267 -5.225 1.00 0.00 O ATOM 121 CB LEU A 12 -1.716 2.311 -3.665 1.00 0.00 C ATOM 122 CG LEU A 12 -0.484 3.169 -3.956 1.00 0.00 C ATOM 123 CD1 LEU A 12 0.428 2.472 -4.953 1.00 0.00 C ATOM 124 CD2 LEU A 12 -0.900 4.538 -4.477 1.00 0.00 C ATOM 0 H LEU A 12 -3.237 3.977 -4.659 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.980 1.762 -5.726 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.321 2.822 -2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.384 1.373 -3.221 1.00 0.00 H new ATOM 0 HG LEU A 12 0.067 3.308 -3.026 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.299 3.097 -5.148 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.752 1.516 -4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.113 2.303 -5.884 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.011 5.136 -4.679 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.474 4.419 -5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.513 5.041 -3.729 1.00 0.00 H new ATOM 136 N MET A 13 -4.321 0.882 -3.549 1.00 0.00 N ATOM 137 CA MET A 13 -5.199 -0.214 -3.158 1.00 0.00 C ATOM 138 C MET A 13 -5.779 -0.910 -4.386 1.00 0.00 C ATOM 139 O MET A 13 -5.450 -2.060 -4.672 1.00 0.00 O ATOM 140 CB MET A 13 -6.331 0.304 -2.269 1.00 0.00 C ATOM 141 CG MET A 13 -5.854 0.840 -0.929 1.00 0.00 C ATOM 142 SD MET A 13 -7.082 0.641 0.376 1.00 0.00 S ATOM 143 CE MET A 13 -6.425 -0.781 1.245 1.00 0.00 C ATOM 0 H MET A 13 -4.425 1.727 -2.987 1.00 0.00 H new ATOM 0 HA MET A 13 -4.608 -0.938 -2.597 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.865 1.094 -2.798 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.044 -0.502 -2.096 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.937 0.325 -0.642 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.607 1.897 -1.032 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.004 -0.953 2.152 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.487 -1.660 0.603 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.384 -0.597 1.509 1.00 0.00 H new ATOM 153 N ALA A 14 -6.645 -0.204 -5.107 1.00 0.00 N ATOM 154 CA ALA A 14 -7.269 -0.754 -6.304 1.00 0.00 C ATOM 155 C ALA A 14 -6.308 -1.673 -7.051 1.00 0.00 C ATOM 156 O ALA A 14 -6.681 -2.770 -7.468 1.00 0.00 O ATOM 157 CB ALA A 14 -7.744 0.369 -7.214 1.00 0.00 C ATOM 0 H ALA A 14 -6.930 0.749 -4.883 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.131 -1.346 -5.996 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.208 -0.056 -8.104 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.471 0.984 -6.684 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.893 0.984 -7.507 1.00 0.00 H new ATOM 163 N HIS A 15 -5.070 -1.218 -7.218 1.00 0.00 N ATOM 164 CA HIS A 15 -4.056 -2.000 -7.915 1.00 0.00 C ATOM 165 C HIS A 15 -4.021 -3.433 -7.394 1.00 0.00 C ATOM 166 O HIS A 15 -4.019 -4.388 -8.172 1.00 0.00 O ATOM 167 CB HIS A 15 -2.681 -1.352 -7.753 1.00 0.00 C ATOM 168 CG HIS A 15 -1.756 -1.614 -8.901 1.00 0.00 C ATOM 169 ND1 HIS A 15 -1.803 -2.766 -9.657 1.00 0.00 N ATOM 170 CD2 HIS A 15 -0.756 -0.865 -9.421 1.00 0.00 C ATOM 171 CE1 HIS A 15 -0.871 -2.714 -10.592 1.00 0.00 C ATOM 172 NE2 HIS A 15 -0.222 -1.570 -10.471 1.00 0.00 N ATOM 0 H HIS A 15 -4.745 -0.312 -6.880 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.315 -2.024 -8.973 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.807 -0.276 -7.637 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.221 -1.719 -6.836 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -2.455 -3.538 -9.516 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.437 0.107 -9.074 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.673 -3.477 -11.330 1.00 0.00 H new ATOM 181 N LEU A 16 -3.993 -3.577 -6.073 1.00 0.00 N ATOM 182 CA LEU A 16 -3.957 -4.894 -5.447 1.00 0.00 C ATOM 183 C LEU A 16 -5.207 -5.696 -5.796 1.00 0.00 C ATOM 184 O LEU A 16 -5.130 -6.892 -6.077 1.00 0.00 O ATOM 185 CB LEU A 16 -3.833 -4.755 -3.929 1.00 0.00 C ATOM 186 CG LEU A 16 -2.470 -4.300 -3.405 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.362 -5.172 -3.975 1.00 0.00 C ATOM 188 CD2 LEU A 16 -2.229 -2.837 -3.746 1.00 0.00 C ATOM 0 H LEU A 16 -3.995 -2.798 -5.415 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.087 -5.428 -5.829 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.587 -4.046 -3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.071 -5.717 -3.476 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.465 -4.405 -2.320 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.399 -4.834 -3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.526 -6.208 -3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.365 -5.100 -5.063 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.255 -2.530 -3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.253 -2.707 -4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.006 -2.224 -3.289 1.00 0.00 H new ATOM 200 N PHE A 17 -6.356 -5.030 -5.776 1.00 0.00 N ATOM 201 CA PHE A 17 -7.623 -5.681 -6.091 1.00 0.00 C ATOM 202 C PHE A 17 -7.619 -6.214 -7.521 1.00 0.00 C ATOM 203 O PHE A 17 -8.203 -7.259 -7.806 1.00 0.00 O ATOM 204 CB PHE A 17 -8.784 -4.703 -5.902 1.00 0.00 C ATOM 205 CG PHE A 17 -9.269 -4.616 -4.483 1.00 0.00 C ATOM 206 CD1 PHE A 17 -9.816 -5.723 -3.855 1.00 0.00 C ATOM 207 CD2 PHE A 17 -9.179 -3.426 -3.778 1.00 0.00 C ATOM 208 CE1 PHE A 17 -10.263 -5.646 -2.549 1.00 0.00 C ATOM 209 CE2 PHE A 17 -9.624 -3.344 -2.472 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.167 -4.454 -1.857 1.00 0.00 C ATOM 0 H PHE A 17 -6.437 -4.040 -5.545 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.751 -6.521 -5.409 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.472 -3.712 -6.232 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.612 -5.006 -6.543 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.894 -6.657 -4.392 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.757 -2.554 -4.254 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.687 -6.516 -2.070 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.547 -2.411 -1.933 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.516 -4.391 -0.837 1.00 0.00 H new ATOM 220 N GLU A 18 -6.958 -5.486 -8.416 1.00 0.00 N ATOM 221 CA GLU A 18 -6.880 -5.884 -9.816 1.00 0.00 C ATOM 222 C GLU A 18 -5.982 -7.107 -9.985 1.00 0.00 C ATOM 223 O GLU A 18 -6.410 -8.137 -10.505 1.00 0.00 O ATOM 224 CB GLU A 18 -6.353 -4.729 -10.670 1.00 0.00 C ATOM 225 CG GLU A 18 -7.374 -3.626 -10.898 1.00 0.00 C ATOM 226 CD GLU A 18 -6.744 -2.347 -11.414 1.00 0.00 C ATOM 227 OE1 GLU A 18 -5.749 -1.892 -10.812 1.00 0.00 O ATOM 228 OE2 GLU A 18 -7.246 -1.800 -12.418 1.00 0.00 O ATOM 0 H GLU A 18 -6.469 -4.618 -8.196 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.885 -6.143 -10.149 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.473 -4.304 -10.188 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.031 -5.119 -11.635 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.123 -3.971 -11.611 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.895 -3.419 -9.963 1.00 0.00 H new ATOM 235 N MET A 19 -4.735 -6.983 -9.542 1.00 0.00 N ATOM 236 CA MET A 19 -3.777 -8.077 -9.643 1.00 0.00 C ATOM 237 C MET A 19 -4.389 -9.384 -9.149 1.00 0.00 C ATOM 238 O MET A 19 -4.544 -10.336 -9.912 1.00 0.00 O ATOM 239 CB MET A 19 -2.516 -7.755 -8.839 1.00 0.00 C ATOM 240 CG MET A 19 -1.565 -6.809 -9.554 1.00 0.00 C ATOM 241 SD MET A 19 -0.135 -6.369 -8.546 1.00 0.00 S ATOM 242 CE MET A 19 -0.934 -5.584 -7.149 1.00 0.00 C ATOM 0 H MET A 19 -4.365 -6.136 -9.110 1.00 0.00 H new ATOM 0 HA MET A 19 -3.509 -8.196 -10.693 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.806 -7.314 -7.885 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.991 -8.684 -8.614 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.224 -7.274 -10.479 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.102 -5.902 -9.832 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.185 -5.086 -6.534 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.655 -4.850 -7.508 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.449 -6.338 -6.554 1.00 0.00 H new ATOM 252 N GLY A 20 -4.737 -9.422 -7.866 1.00 0.00 N ATOM 253 CA GLY A 20 -5.328 -10.616 -7.292 1.00 0.00 C ATOM 254 C GLY A 20 -5.241 -10.637 -5.779 1.00 0.00 C ATOM 255 O GLY A 20 -5.110 -11.700 -5.172 1.00 0.00 O ATOM 0 H GLY A 20 -4.620 -8.646 -7.214 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.373 -10.681 -7.593 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.825 -11.496 -7.694 1.00 0.00 H new ATOM 259 N PHE A 21 -5.312 -9.459 -5.167 1.00 0.00 N ATOM 260 CA PHE A 21 -5.238 -9.346 -3.716 1.00 0.00 C ATOM 261 C PHE A 21 -6.418 -8.547 -3.171 1.00 0.00 C ATOM 262 O PHE A 21 -6.411 -7.315 -3.194 1.00 0.00 O ATOM 263 CB PHE A 21 -3.923 -8.681 -3.301 1.00 0.00 C ATOM 264 CG PHE A 21 -2.704 -9.440 -3.739 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.339 -10.617 -3.105 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.921 -8.977 -4.785 1.00 0.00 C ATOM 267 CE1 PHE A 21 -1.217 -11.318 -3.506 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.799 -9.674 -5.190 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.446 -10.846 -4.549 1.00 0.00 C ATOM 0 H PHE A 21 -5.421 -8.569 -5.654 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.278 -10.351 -3.297 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.885 -7.676 -3.720 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.905 -8.575 -2.216 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.938 -10.991 -2.288 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.191 -8.061 -5.289 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.944 -12.234 -3.004 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.198 -9.303 -6.007 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.431 -11.392 -4.863 1.00 0.00 H new ATOM 279 N CYS A 22 -7.430 -9.256 -2.684 1.00 0.00 N ATOM 280 CA CYS A 22 -8.619 -8.614 -2.135 1.00 0.00 C ATOM 281 C CYS A 22 -8.501 -8.452 -0.623 1.00 0.00 C ATOM 282 O CYS A 22 -9.395 -8.849 0.126 1.00 0.00 O ATOM 283 CB CYS A 22 -9.868 -9.428 -2.477 1.00 0.00 C ATOM 284 SG CYS A 22 -10.360 -9.329 -4.214 1.00 0.00 S ATOM 0 H CYS A 22 -7.451 -10.275 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.706 -7.624 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.690 -10.472 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.695 -9.083 -1.856 1.00 0.00 H new ATOM 0 HG CYS A 22 -11.424 -10.051 -4.406 1.00 0.00 H new ATOM 290 N ASP A 23 -7.392 -7.870 -0.180 1.00 0.00 N ATOM 291 CA ASP A 23 -7.156 -7.656 1.243 1.00 0.00 C ATOM 292 C ASP A 23 -7.045 -6.168 1.558 1.00 0.00 C ATOM 293 O ASP A 23 -5.946 -5.615 1.608 1.00 0.00 O ATOM 294 CB ASP A 23 -5.884 -8.381 1.685 1.00 0.00 C ATOM 295 CG ASP A 23 -5.900 -9.853 1.324 1.00 0.00 C ATOM 296 OD1 ASP A 23 -6.151 -10.171 0.142 1.00 0.00 O ATOM 297 OD2 ASP A 23 -5.664 -10.688 2.222 1.00 0.00 O ATOM 0 H ASP A 23 -6.642 -7.538 -0.786 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.005 -8.062 1.792 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.019 -7.906 1.222 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.766 -8.276 2.763 1.00 0.00 H new ATOM 302 N ARG A 24 -8.189 -5.525 1.769 1.00 0.00 N ATOM 303 CA ARG A 24 -8.219 -4.101 2.077 1.00 0.00 C ATOM 304 C ARG A 24 -7.581 -3.824 3.435 1.00 0.00 C ATOM 305 O ARG A 24 -6.808 -2.878 3.587 1.00 0.00 O ATOM 306 CB ARG A 24 -9.660 -3.585 2.064 1.00 0.00 C ATOM 307 CG ARG A 24 -9.778 -2.101 2.371 1.00 0.00 C ATOM 308 CD ARG A 24 -9.894 -1.849 3.866 1.00 0.00 C ATOM 309 NE ARG A 24 -10.396 -0.509 4.158 1.00 0.00 N ATOM 310 CZ ARG A 24 -11.648 -0.128 3.932 1.00 0.00 C ATOM 311 NH1 ARG A 24 -12.521 -0.981 3.414 1.00 0.00 N ATOM 312 NH2 ARG A 24 -12.029 1.109 4.224 1.00 0.00 N ATOM 0 H ARG A 24 -9.107 -5.968 1.732 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.645 -3.578 1.312 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.098 -3.781 1.085 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.244 -4.146 2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.906 -1.577 1.979 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.651 -1.692 1.863 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.560 -2.590 4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.918 -1.980 4.332 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.750 0.172 4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.232 -1.933 3.188 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.482 -0.686 3.242 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.360 1.768 4.622 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.991 1.401 4.050 1.00 0.00 H new ATOM 326 N GLN A 25 -7.910 -4.656 4.418 1.00 0.00 N ATOM 327 CA GLN A 25 -7.370 -4.499 5.764 1.00 0.00 C ATOM 328 C GLN A 25 -5.852 -4.642 5.760 1.00 0.00 C ATOM 329 O GLN A 25 -5.135 -3.771 6.255 1.00 0.00 O ATOM 330 CB GLN A 25 -7.989 -5.531 6.708 1.00 0.00 C ATOM 331 CG GLN A 25 -7.888 -6.960 6.198 1.00 0.00 C ATOM 332 CD GLN A 25 -6.627 -7.659 6.666 1.00 0.00 C ATOM 333 OE1 GLN A 25 -5.900 -7.148 7.517 1.00 0.00 O ATOM 334 NE2 GLN A 25 -6.361 -8.835 6.110 1.00 0.00 N ATOM 0 H GLN A 25 -8.547 -5.445 4.308 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.622 -3.499 6.116 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.497 -5.465 7.678 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -9.039 -5.284 6.865 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -8.758 -7.524 6.535 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.913 -6.955 5.108 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.992 -9.221 5.408 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.526 -9.352 6.385 1.00 0.00 H new ATOM 343 N LEU A 26 -5.367 -5.745 5.201 1.00 0.00 N ATOM 344 CA LEU A 26 -3.933 -6.003 5.133 1.00 0.00 C ATOM 345 C LEU A 26 -3.222 -4.918 4.330 1.00 0.00 C ATOM 346 O LEU A 26 -2.363 -4.209 4.851 1.00 0.00 O ATOM 347 CB LEU A 26 -3.670 -7.373 4.506 1.00 0.00 C ATOM 348 CG LEU A 26 -2.216 -7.846 4.513 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.745 -8.105 5.936 1.00 0.00 C ATOM 350 CD2 LEU A 26 -2.058 -9.097 3.661 1.00 0.00 C ATOM 0 H LEU A 26 -5.946 -6.476 4.788 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.539 -5.994 6.149 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.274 -8.113 5.031 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.019 -7.351 3.474 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.596 -7.058 4.085 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.708 -8.441 5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.820 -7.186 6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.369 -8.874 6.391 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.017 -9.419 3.678 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.690 -9.891 4.059 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.354 -8.878 2.635 1.00 0.00 H new ATOM 362 N ASN A 27 -3.589 -4.795 3.058 1.00 0.00 N ATOM 363 CA ASN A 27 -2.988 -3.795 2.183 1.00 0.00 C ATOM 364 C ASN A 27 -2.651 -2.525 2.958 1.00 0.00 C ATOM 365 O ASN A 27 -1.489 -2.126 3.041 1.00 0.00 O ATOM 366 CB ASN A 27 -3.934 -3.464 1.027 1.00 0.00 C ATOM 367 CG ASN A 27 -3.925 -4.531 -0.051 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.022 -5.366 -0.106 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.934 -4.508 -0.915 1.00 0.00 N ATOM 0 H ASN A 27 -4.299 -5.375 2.611 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.064 -4.210 1.781 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.947 -3.349 1.412 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.648 -2.507 0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.982 -5.201 -1.662 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.661 -3.797 -0.831 1.00 0.00 H new ATOM 376 N LEU A 28 -3.674 -1.896 3.525 1.00 0.00 N ATOM 377 CA LEU A 28 -3.487 -0.671 4.295 1.00 0.00 C ATOM 378 C LEU A 28 -2.192 -0.726 5.099 1.00 0.00 C ATOM 379 O LEU A 28 -1.269 0.054 4.862 1.00 0.00 O ATOM 380 CB LEU A 28 -4.675 -0.448 5.233 1.00 0.00 C ATOM 381 CG LEU A 28 -5.837 0.365 4.663 1.00 0.00 C ATOM 382 CD1 LEU A 28 -7.038 0.306 5.594 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.414 1.807 4.426 1.00 0.00 C ATOM 0 H LEU A 28 -4.642 -2.214 3.466 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.423 0.163 3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.056 -1.421 5.542 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.314 0.053 6.131 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.124 -0.070 3.706 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.855 0.891 5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.356 -0.730 5.712 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.765 0.715 6.567 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.254 2.371 4.020 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.099 2.254 5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.585 1.831 3.719 1.00 0.00 H new ATOM 395 N ARG A 29 -2.131 -1.652 6.050 1.00 0.00 N ATOM 396 CA ARG A 29 -0.949 -1.809 6.889 1.00 0.00 C ATOM 397 C ARG A 29 0.325 -1.740 6.052 1.00 0.00 C ATOM 398 O ARG A 29 1.288 -1.066 6.421 1.00 0.00 O ATOM 399 CB ARG A 29 -1.005 -3.140 7.642 1.00 0.00 C ATOM 400 CG ARG A 29 -2.163 -3.237 8.622 1.00 0.00 C ATOM 401 CD ARG A 29 -2.184 -4.584 9.327 1.00 0.00 C ATOM 402 NE ARG A 29 -1.051 -4.745 10.234 1.00 0.00 N ATOM 403 CZ ARG A 29 0.144 -5.178 9.848 1.00 0.00 C ATOM 404 NH1 ARG A 29 0.360 -5.491 8.578 1.00 0.00 N ATOM 405 NH2 ARG A 29 1.125 -5.298 10.733 1.00 0.00 N ATOM 0 H ARG A 29 -2.886 -2.305 6.259 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.935 -0.991 7.610 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.082 -3.953 6.920 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.069 -3.281 8.183 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.084 -2.440 9.361 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.104 -3.088 8.092 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.114 -4.686 9.887 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.170 -5.382 8.585 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.185 -4.512 11.218 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.392 -5.399 7.895 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.278 -5.823 8.284 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.962 -5.058 11.711 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.042 -5.631 10.436 1.00 0.00 H new ATOM 419 N LEU A 30 0.324 -2.440 4.923 1.00 0.00 N ATOM 420 CA LEU A 30 1.479 -2.458 4.033 1.00 0.00 C ATOM 421 C LEU A 30 1.718 -1.081 3.422 1.00 0.00 C ATOM 422 O LEU A 30 2.770 -0.474 3.627 1.00 0.00 O ATOM 423 CB LEU A 30 1.277 -3.492 2.923 1.00 0.00 C ATOM 424 CG LEU A 30 1.450 -4.956 3.330 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.020 -5.878 2.200 1.00 0.00 C ATOM 426 CD2 LEU A 30 2.893 -5.232 3.726 1.00 0.00 C ATOM 0 H LEU A 30 -0.464 -3.003 4.602 1.00 0.00 H new ATOM 0 HA LEU A 30 2.355 -2.731 4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.275 -3.365 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.979 -3.274 2.119 1.00 0.00 H new ATOM 0 HG LEU A 30 0.814 -5.151 4.193 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.150 -6.916 2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -0.029 -5.698 1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.630 -5.682 1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.998 -6.278 4.013 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.549 -5.020 2.882 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.167 -4.596 4.568 1.00 0.00 H new ATOM 438 N LEU A 31 0.736 -0.592 2.674 1.00 0.00 N ATOM 439 CA LEU A 31 0.838 0.715 2.035 1.00 0.00 C ATOM 440 C LEU A 31 1.553 1.710 2.943 1.00 0.00 C ATOM 441 O LEU A 31 2.646 2.181 2.628 1.00 0.00 O ATOM 442 CB LEU A 31 -0.554 1.241 1.680 1.00 0.00 C ATOM 443 CG LEU A 31 -1.353 0.403 0.682 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.697 1.055 0.392 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.564 0.208 -0.604 1.00 0.00 C ATOM 0 H LEU A 31 -0.141 -1.081 2.495 1.00 0.00 H new ATOM 0 HA LEU A 31 1.421 0.601 1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.134 1.326 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.448 2.248 1.276 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.536 -0.576 1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.252 0.444 -0.320 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.267 1.141 1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.537 2.048 -0.029 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.149 -0.391 -1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.349 1.179 -1.050 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.372 -0.304 -0.382 1.00 0.00 H new ATOM 457 N LYS A 32 0.930 2.026 4.074 1.00 0.00 N ATOM 458 CA LYS A 32 1.508 2.962 5.031 1.00 0.00 C ATOM 459 C LYS A 32 2.898 2.509 5.465 1.00 0.00 C ATOM 460 O LYS A 32 3.726 3.320 5.879 1.00 0.00 O ATOM 461 CB LYS A 32 0.599 3.098 6.255 1.00 0.00 C ATOM 462 CG LYS A 32 -0.840 3.442 5.909 1.00 0.00 C ATOM 463 CD LYS A 32 -1.810 2.877 6.933 1.00 0.00 C ATOM 464 CE LYS A 32 -2.063 3.862 8.064 1.00 0.00 C ATOM 465 NZ LYS A 32 -1.097 3.682 9.183 1.00 0.00 N ATOM 0 H LYS A 32 0.024 1.647 4.350 1.00 0.00 H new ATOM 0 HA LYS A 32 1.598 3.932 4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.616 2.163 6.815 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.001 3.870 6.911 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.954 4.525 5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.082 3.049 4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.753 2.631 6.445 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.410 1.948 7.340 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.990 4.880 7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.079 3.733 8.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.303 4.372 9.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.184 2.719 9.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.129 3.830 8.833 1.00 0.00 H new ATOM 479 N LYS A 33 3.148 1.208 5.365 1.00 0.00 N ATOM 480 CA LYS A 33 4.439 0.645 5.745 1.00 0.00 C ATOM 481 C LYS A 33 5.442 0.765 4.601 1.00 0.00 C ATOM 482 O LYS A 33 6.652 0.805 4.825 1.00 0.00 O ATOM 483 CB LYS A 33 4.281 -0.823 6.146 1.00 0.00 C ATOM 484 CG LYS A 33 5.590 -1.493 6.527 1.00 0.00 C ATOM 485 CD LYS A 33 6.257 -2.138 5.324 1.00 0.00 C ATOM 486 CE LYS A 33 7.553 -2.833 5.711 1.00 0.00 C ATOM 487 NZ LYS A 33 7.316 -3.966 6.648 1.00 0.00 N ATOM 0 H LYS A 33 2.474 0.523 5.024 1.00 0.00 H new ATOM 0 HA LYS A 33 4.816 1.209 6.598 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.590 -0.889 6.987 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.829 -1.371 5.319 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.263 -0.756 6.966 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.404 -2.249 7.290 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.576 -2.860 4.873 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.462 -1.378 4.569 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.049 -3.202 4.813 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.227 -2.113 6.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.182 -4.536 6.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.058 -3.594 7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.543 -4.560 6.286 1.00 0.00 H new ATOM 501 N HIS A 34 4.931 0.824 3.375 1.00 0.00 N ATOM 502 CA HIS A 34 5.782 0.942 2.197 1.00 0.00 C ATOM 503 C HIS A 34 5.600 2.301 1.529 1.00 0.00 C ATOM 504 O HIS A 34 5.844 2.453 0.333 1.00 0.00 O ATOM 505 CB HIS A 34 5.468 -0.175 1.201 1.00 0.00 C ATOM 506 CG HIS A 34 5.978 -1.517 1.626 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.319 -1.795 1.793 1.00 0.00 N ATOM 508 CD2 HIS A 34 5.319 -2.662 1.921 1.00 0.00 C ATOM 509 CE1 HIS A 34 7.462 -3.053 2.170 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.264 -3.601 2.256 1.00 0.00 N ATOM 0 H HIS A 34 3.932 0.792 3.172 1.00 0.00 H new ATOM 0 HA HIS A 34 6.820 0.851 2.518 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.389 -0.233 1.061 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.901 0.080 0.234 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.249 -2.810 1.897 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.400 -3.549 2.373 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.071 -4.565 2.527 1.00 0.00 H new ATOM 519 N ASN A 35 5.168 3.286 2.310 1.00 0.00 N ATOM 520 CA ASN A 35 4.952 4.633 1.793 1.00 0.00 C ATOM 521 C ASN A 35 4.199 4.592 0.467 1.00 0.00 C ATOM 522 O ASN A 35 4.516 5.335 -0.462 1.00 0.00 O ATOM 523 CB ASN A 35 6.290 5.353 1.611 1.00 0.00 C ATOM 524 CG ASN A 35 6.907 5.768 2.932 1.00 0.00 C ATOM 525 OD1 ASN A 35 6.579 5.218 3.984 1.00 0.00 O ATOM 526 ND2 ASN A 35 7.807 6.744 2.884 1.00 0.00 N ATOM 0 H ASN A 35 4.961 3.177 3.303 1.00 0.00 H new ATOM 0 HA ASN A 35 4.348 5.181 2.517 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.982 4.700 1.079 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.143 6.236 0.989 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.256 7.066 3.741 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.049 7.171 1.990 1.00 0.00 H new ATOM 533 N TYR A 36 3.201 3.719 0.387 1.00 0.00 N ATOM 534 CA TYR A 36 2.403 3.580 -0.826 1.00 0.00 C ATOM 535 C TYR A 36 3.270 3.135 -2.000 1.00 0.00 C ATOM 536 O TYR A 36 3.227 3.727 -3.078 1.00 0.00 O ATOM 537 CB TYR A 36 1.711 4.902 -1.161 1.00 0.00 C ATOM 538 CG TYR A 36 0.722 5.352 -0.109 1.00 0.00 C ATOM 539 CD1 TYR A 36 1.144 6.054 1.013 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.633 5.074 -0.237 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.245 6.466 1.978 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.539 5.484 0.721 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.096 6.179 1.827 1.00 0.00 C ATOM 544 OH TYR A 36 -1.996 6.588 2.784 1.00 0.00 O ATOM 0 H TYR A 36 2.925 3.097 1.147 1.00 0.00 H new ATOM 0 HA TYR A 36 1.646 2.817 -0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.468 5.676 -1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.193 4.800 -2.115 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.193 6.282 1.133 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.984 4.528 -1.100 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.590 7.009 2.845 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.589 5.262 0.605 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.899 6.307 2.526 1.00 0.00 H new ATOM 554 N ASN A 37 4.057 2.087 -1.782 1.00 0.00 N ATOM 555 CA ASN A 37 4.935 1.561 -2.821 1.00 0.00 C ATOM 556 C ASN A 37 4.421 0.222 -3.341 1.00 0.00 C ATOM 557 O ASN A 37 4.652 -0.823 -2.731 1.00 0.00 O ATOM 558 CB ASN A 37 6.358 1.398 -2.282 1.00 0.00 C ATOM 559 CG ASN A 37 7.378 1.214 -3.388 1.00 0.00 C ATOM 560 OD1 ASN A 37 7.197 0.389 -4.284 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.459 1.984 -3.331 1.00 0.00 N ATOM 0 H ASN A 37 4.105 1.585 -0.895 1.00 0.00 H new ATOM 0 HA ASN A 37 4.945 2.272 -3.647 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.622 2.275 -1.690 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.394 0.539 -1.612 1.00 0.00 H new ATOM 0 HD21 ASN A 37 9.180 1.905 -4.048 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.568 2.655 -2.570 1.00 0.00 H new ATOM 568 N ILE A 38 3.724 0.261 -4.472 1.00 0.00 N ATOM 569 CA ILE A 38 3.179 -0.948 -5.075 1.00 0.00 C ATOM 570 C ILE A 38 4.249 -2.026 -5.210 1.00 0.00 C ATOM 571 O ILE A 38 4.063 -3.160 -4.767 1.00 0.00 O ATOM 572 CB ILE A 38 2.576 -0.663 -6.463 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.967 -1.938 -7.051 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.638 -0.098 -7.395 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.636 -2.311 -6.436 1.00 0.00 C ATOM 0 H ILE A 38 3.524 1.117 -4.989 1.00 0.00 H new ATOM 0 HA ILE A 38 2.391 -1.303 -4.411 1.00 0.00 H new ATOM 0 HB ILE A 38 1.784 0.078 -6.354 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.838 -1.807 -8.125 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.666 -2.763 -6.912 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.197 0.098 -8.372 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.029 0.831 -6.980 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.449 -0.818 -7.501 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.264 -3.224 -6.901 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.763 -2.474 -5.366 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.079 -1.504 -6.598 1.00 0.00 H new ATOM 587 N LEU A 39 5.371 -1.665 -5.822 1.00 0.00 N ATOM 588 CA LEU A 39 6.474 -2.600 -6.014 1.00 0.00 C ATOM 589 C LEU A 39 6.756 -3.379 -4.733 1.00 0.00 C ATOM 590 O LEU A 39 6.844 -4.606 -4.749 1.00 0.00 O ATOM 591 CB LEU A 39 7.732 -1.852 -6.457 1.00 0.00 C ATOM 592 CG LEU A 39 7.919 -1.686 -7.965 1.00 0.00 C ATOM 593 CD1 LEU A 39 8.493 -2.956 -8.575 1.00 0.00 C ATOM 594 CD2 LEU A 39 6.598 -1.323 -8.629 1.00 0.00 C ATOM 0 H LEU A 39 5.541 -0.731 -6.194 1.00 0.00 H new ATOM 0 HA LEU A 39 6.187 -3.307 -6.792 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.721 -0.862 -6.002 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.601 -2.376 -6.059 1.00 0.00 H new ATOM 0 HG LEU A 39 8.625 -0.874 -8.137 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.619 -2.819 -9.649 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.460 -3.173 -8.121 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.812 -3.787 -8.393 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.750 -1.209 -9.702 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.870 -2.114 -8.448 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.227 -0.386 -8.213 1.00 0.00 H new ATOM 606 N GLN A 40 6.894 -2.657 -3.626 1.00 0.00 N ATOM 607 CA GLN A 40 7.165 -3.281 -2.336 1.00 0.00 C ATOM 608 C GLN A 40 5.935 -4.021 -1.821 1.00 0.00 C ATOM 609 O GLN A 40 5.945 -5.245 -1.684 1.00 0.00 O ATOM 610 CB GLN A 40 7.605 -2.228 -1.318 1.00 0.00 C ATOM 611 CG GLN A 40 9.022 -1.724 -1.537 1.00 0.00 C ATOM 612 CD GLN A 40 10.059 -2.570 -0.824 1.00 0.00 C ATOM 613 OE1 GLN A 40 10.297 -3.721 -1.190 1.00 0.00 O ATOM 614 NE2 GLN A 40 10.682 -2.001 0.202 1.00 0.00 N ATOM 0 H GLN A 40 6.823 -1.640 -3.596 1.00 0.00 H new ATOM 0 HA GLN A 40 7.971 -4.003 -2.472 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.917 -1.383 -1.361 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.529 -2.650 -0.316 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.239 -1.714 -2.605 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.096 -0.694 -1.187 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.453 -1.044 0.471 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.389 -2.521 0.721 1.00 0.00 H new ATOM 623 N VAL A 41 4.875 -3.271 -1.535 1.00 0.00 N ATOM 624 CA VAL A 41 3.637 -3.855 -1.036 1.00 0.00 C ATOM 625 C VAL A 41 3.379 -5.219 -1.666 1.00 0.00 C ATOM 626 O VAL A 41 2.850 -6.124 -1.021 1.00 0.00 O ATOM 627 CB VAL A 41 2.431 -2.938 -1.313 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.127 -3.682 -1.073 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.506 -1.685 -0.452 1.00 0.00 C ATOM 0 H VAL A 41 4.850 -2.257 -1.641 1.00 0.00 H new ATOM 0 HA VAL A 41 3.755 -3.972 0.041 1.00 0.00 H new ATOM 0 HB VAL A 41 2.460 -2.635 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.287 -3.017 -1.274 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.073 -4.545 -1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.085 -4.017 -0.037 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.646 -1.048 -0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.502 -1.966 0.601 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.423 -1.142 -0.679 1.00 0.00 H new ATOM 639 N VAL A 42 3.757 -5.360 -2.933 1.00 0.00 N ATOM 640 CA VAL A 42 3.569 -6.615 -3.652 1.00 0.00 C ATOM 641 C VAL A 42 4.684 -7.604 -3.333 1.00 0.00 C ATOM 642 O VAL A 42 4.435 -8.689 -2.806 1.00 0.00 O ATOM 643 CB VAL A 42 3.519 -6.387 -5.174 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.543 -7.716 -5.914 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.287 -5.579 -5.552 1.00 0.00 C ATOM 0 H VAL A 42 4.195 -4.621 -3.483 1.00 0.00 H new ATOM 0 HA VAL A 42 2.616 -7.029 -3.323 1.00 0.00 H new ATOM 0 HB VAL A 42 4.402 -5.819 -5.468 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.507 -7.535 -6.988 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.459 -8.253 -5.667 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.681 -8.313 -5.618 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.268 -5.428 -6.631 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.390 -6.118 -5.246 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.318 -4.612 -5.050 1.00 0.00 H new ATOM 655 N THR A 43 5.916 -7.222 -3.655 1.00 0.00 N ATOM 656 CA THR A 43 7.070 -8.076 -3.403 1.00 0.00 C ATOM 657 C THR A 43 6.975 -8.741 -2.035 1.00 0.00 C ATOM 658 O THR A 43 7.386 -9.888 -1.863 1.00 0.00 O ATOM 659 CB THR A 43 8.386 -7.278 -3.483 1.00 0.00 C ATOM 660 OG1 THR A 43 8.477 -6.608 -4.745 1.00 0.00 O ATOM 661 CG2 THR A 43 9.586 -8.195 -3.302 1.00 0.00 C ATOM 0 H THR A 43 6.140 -6.327 -4.091 1.00 0.00 H new ATOM 0 HA THR A 43 7.070 -8.844 -4.177 1.00 0.00 H new ATOM 0 HB THR A 43 8.388 -6.541 -2.680 1.00 0.00 H new ATOM 0 HG1 THR A 43 8.096 -5.709 -4.666 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.504 -7.610 -3.362 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.529 -8.681 -2.328 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.587 -8.952 -4.086 1.00 0.00 H new ATOM 669 N GLU A 44 6.429 -8.014 -1.065 1.00 0.00 N ATOM 670 CA GLU A 44 6.280 -8.535 0.288 1.00 0.00 C ATOM 671 C GLU A 44 5.164 -9.574 0.351 1.00 0.00 C ATOM 672 O GLU A 44 5.359 -10.683 0.851 1.00 0.00 O ATOM 673 CB GLU A 44 5.988 -7.397 1.268 1.00 0.00 C ATOM 674 CG GLU A 44 5.973 -7.835 2.723 1.00 0.00 C ATOM 675 CD GLU A 44 7.366 -8.043 3.284 1.00 0.00 C ATOM 676 OE1 GLU A 44 8.027 -9.023 2.880 1.00 0.00 O ATOM 677 OE2 GLU A 44 7.794 -7.228 4.127 1.00 0.00 O ATOM 0 H GLU A 44 6.083 -7.063 -1.191 1.00 0.00 H new ATOM 0 HA GLU A 44 7.217 -9.015 0.570 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.739 -6.617 1.140 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.023 -6.954 1.021 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.454 -7.085 3.319 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.407 -8.762 2.814 1.00 0.00 H new ATOM 684 N LEU A 45 3.993 -9.207 -0.158 1.00 0.00 N ATOM 685 CA LEU A 45 2.844 -10.106 -0.160 1.00 0.00 C ATOM 686 C LEU A 45 3.246 -11.502 -0.623 1.00 0.00 C ATOM 687 O LEU A 45 2.953 -12.497 0.042 1.00 0.00 O ATOM 688 CB LEU A 45 1.741 -9.553 -1.064 1.00 0.00 C ATOM 689 CG LEU A 45 0.950 -8.367 -0.511 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.250 -7.621 -1.636 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.058 -8.837 0.528 1.00 0.00 C ATOM 0 H LEU A 45 3.814 -8.293 -0.575 1.00 0.00 H new ATOM 0 HA LEU A 45 2.467 -10.177 0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.191 -9.254 -2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.041 -10.359 -1.284 1.00 0.00 H new ATOM 0 HG LEU A 45 1.648 -7.683 -0.028 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.308 -6.780 -1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.992 -7.252 -2.344 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.436 -8.295 -2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.612 -7.980 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.751 -9.542 0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.467 -9.326 1.349 1.00 0.00 H new ATOM 703 N LEU A 46 3.919 -11.569 -1.766 1.00 0.00 N ATOM 704 CA LEU A 46 4.364 -12.844 -2.318 1.00 0.00 C ATOM 705 C LEU A 46 5.263 -13.581 -1.331 1.00 0.00 C ATOM 706 O LEU A 46 5.159 -14.797 -1.172 1.00 0.00 O ATOM 707 CB LEU A 46 5.110 -12.620 -3.635 1.00 0.00 C ATOM 708 CG LEU A 46 4.280 -12.054 -4.788 1.00 0.00 C ATOM 709 CD1 LEU A 46 5.187 -11.499 -5.876 1.00 0.00 C ATOM 710 CD2 LEU A 46 3.357 -13.123 -5.356 1.00 0.00 C ATOM 0 H LEU A 46 4.169 -10.756 -2.329 1.00 0.00 H new ATOM 0 HA LEU A 46 3.483 -13.457 -2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.943 -11.943 -3.447 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.537 -13.571 -3.954 1.00 0.00 H new ATOM 0 HG LEU A 46 3.667 -11.239 -4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.579 -11.101 -6.688 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.807 -10.703 -5.462 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.826 -12.295 -6.258 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.774 -12.702 -6.175 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.952 -13.958 -5.725 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.683 -13.475 -4.575 1.00 0.00 H new ATOM 722 N GLN A 47 6.143 -12.836 -0.669 1.00 0.00 N ATOM 723 CA GLN A 47 7.058 -13.420 0.304 1.00 0.00 C ATOM 724 C GLN A 47 6.295 -13.988 1.496 1.00 0.00 C ATOM 725 O GLN A 47 6.555 -15.109 1.936 1.00 0.00 O ATOM 726 CB GLN A 47 8.065 -12.372 0.780 1.00 0.00 C ATOM 727 CG GLN A 47 9.170 -12.089 -0.225 1.00 0.00 C ATOM 728 CD GLN A 47 9.880 -10.777 0.042 1.00 0.00 C ATOM 729 OE1 GLN A 47 10.340 -10.125 -1.019 1.00 0.00 O flip ATOM 730 NE2 GLN A 47 10.015 -10.353 1.191 1.00 0.00 N flip ATOM 0 H GLN A 47 6.241 -11.828 -0.789 1.00 0.00 H new ATOM 0 HA GLN A 47 7.594 -14.235 -0.182 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.536 -11.444 0.997 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.513 -12.709 1.715 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.896 -12.902 -0.200 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.747 -12.071 -1.229 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.646 -10.886 1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 47 10.496 -9.469 1.355 1.00 0.00 H new