USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 271 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 514 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 516 HIS : no HE2:sc=0.000128 X(o=0.00013,f=-0.26) USER MOD Single : A 517 TYR OH : rot 154:sc= -0.21 USER MOD Single : A 519 THR OG1 : rot 180:sc= 0 USER MOD Single : A 520 THR OG1 : rot 180:sc= 0 USER MOD Single : A 521 GLN : amide:sc= -0.0757 X(o=-0.076,f=0) USER MOD Single : A 534 TYR OH : rot 180:sc= 0 USER MOD Single : A 543 TYR OH : rot 180:sc= 0 USER MOD Single : A 548 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 549 HIS : no HD1:sc= -5.95 K(o=-5.9,f=-7!) USER MOD Single : A 550 ASN : amide:sc= -1.43 K(o=-1.4,f=-4.8!) USER MOD Single : A 551 GLN : amide:sc= -5.6 K(o=-5.6,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.867 -2.712 4.273 1.00 0.00 N ATOM 105 CA ASN A 514 -3.470 -2.199 5.579 1.00 0.00 C ATOM 106 C ASN A 514 -3.103 -0.729 5.493 1.00 0.00 C ATOM 107 O ASN A 514 -3.803 0.136 6.020 1.00 0.00 O ATOM 108 CB ASN A 514 -2.261 -2.972 6.088 1.00 0.00 C ATOM 109 CG ASN A 514 -2.639 -4.088 7.043 1.00 0.00 C ATOM 110 OD1 ASN A 514 -2.436 -3.981 8.253 1.00 0.00 O ATOM 111 ND2 ASN A 514 -3.191 -5.167 6.503 1.00 0.00 N ATOM 0 HA ASN A 514 -4.312 -2.319 6.261 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.721 -3.393 5.240 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.581 -2.284 6.590 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -3.466 -5.950 7.096 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -3.341 -5.213 5.495 1.00 0.00 H new ATOM 118 N LEU A 515 -1.987 -0.474 4.817 1.00 0.00 N ATOM 119 CA LEU A 515 -1.466 0.871 4.621 1.00 0.00 C ATOM 120 C LEU A 515 -1.684 1.751 5.847 1.00 0.00 C ATOM 121 O LEU A 515 -2.146 2.887 5.743 1.00 0.00 O ATOM 122 CB LEU A 515 -2.105 1.478 3.380 1.00 0.00 C ATOM 123 CG LEU A 515 -3.599 1.785 3.494 1.00 0.00 C ATOM 124 CD1 LEU A 515 -3.835 3.280 3.656 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.346 1.253 2.278 1.00 0.00 C ATOM 0 H LEU A 515 -1.416 -1.202 4.387 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.387 0.810 4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -1.579 2.401 3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -1.955 0.795 2.544 1.00 0.00 H new ATOM 0 HG LEU A 515 -3.983 1.284 4.383 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -4.905 3.473 3.735 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -3.335 3.632 4.559 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -3.434 3.808 2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -5.408 1.480 2.375 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -3.955 1.724 1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.210 0.174 2.211 1.00 0.00 H new ATOM 137 N HIS A 516 -1.343 1.207 7.011 1.00 0.00 N ATOM 138 CA HIS A 516 -1.493 1.926 8.268 1.00 0.00 C ATOM 139 C HIS A 516 -0.150 2.451 8.780 1.00 0.00 C ATOM 140 O HIS A 516 -0.106 3.193 9.761 1.00 0.00 O ATOM 141 CB HIS A 516 -2.131 1.016 9.321 1.00 0.00 C ATOM 142 CG HIS A 516 -3.565 1.342 9.602 1.00 0.00 C ATOM 143 ND1 HIS A 516 -4.469 1.678 8.616 1.00 0.00 N ATOM 144 CD2 HIS A 516 -4.253 1.380 10.768 1.00 0.00 C ATOM 145 CE1 HIS A 516 -5.649 1.910 9.163 1.00 0.00 C ATOM 146 NE2 HIS A 516 -5.544 1.735 10.467 1.00 0.00 N ATOM 0 H HIS A 516 -0.960 0.267 7.108 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.142 2.783 8.085 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -2.061 -0.019 8.986 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.561 1.091 10.247 1.00 0.00 H new ATOM 0 HD1 HIS A 516 -4.259 1.738 7.620 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -3.859 1.170 11.751 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -6.546 2.194 8.634 1.00 0.00 H new ATOM 155 N TYR A 517 0.947 2.070 8.122 1.00 0.00 N ATOM 156 CA TYR A 517 2.269 2.524 8.544 1.00 0.00 C ATOM 157 C TYR A 517 2.508 3.969 8.110 1.00 0.00 C ATOM 158 O TYR A 517 3.286 4.694 8.730 1.00 0.00 O ATOM 159 CB TYR A 517 3.372 1.591 8.001 1.00 0.00 C ATOM 160 CG TYR A 517 3.776 1.843 6.558 1.00 0.00 C ATOM 161 CD1 TYR A 517 4.318 3.061 6.167 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.614 0.860 5.585 1.00 0.00 C ATOM 163 CE1 TYR A 517 4.682 3.297 4.860 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.978 1.090 4.272 1.00 0.00 C ATOM 165 CZ TYR A 517 4.510 2.310 3.915 1.00 0.00 C ATOM 166 OH TYR A 517 4.875 2.541 2.609 1.00 0.00 O ATOM 0 H TYR A 517 0.945 1.457 7.307 1.00 0.00 H new ATOM 0 HA TYR A 517 2.309 2.488 9.633 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.255 1.692 8.632 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.031 0.560 8.092 1.00 0.00 H new ATOM 0 HD1 TYR A 517 4.457 3.839 6.903 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.197 -0.097 5.861 1.00 0.00 H new ATOM 0 HE1 TYR A 517 5.100 4.252 4.577 1.00 0.00 H new ATOM 0 HE2 TYR A 517 3.846 0.317 3.529 1.00 0.00 H new ATOM 0 HH TYR A 517 5.084 1.689 2.172 1.00 0.00 H new ATOM 176 N TRP A 518 1.831 4.381 7.041 1.00 0.00 N ATOM 177 CA TRP A 518 1.959 5.728 6.518 1.00 0.00 C ATOM 178 C TRP A 518 0.685 6.518 6.759 1.00 0.00 C ATOM 179 O TRP A 518 -0.412 6.064 6.435 1.00 0.00 O ATOM 180 CB TRP A 518 2.285 5.697 5.032 1.00 0.00 C ATOM 181 CG TRP A 518 3.315 6.712 4.644 1.00 0.00 C ATOM 182 CD1 TRP A 518 3.240 7.576 3.600 1.00 0.00 C ATOM 183 CD2 TRP A 518 4.564 6.974 5.297 1.00 0.00 C ATOM 184 NE1 TRP A 518 4.367 8.359 3.549 1.00 0.00 N ATOM 185 CE2 TRP A 518 5.196 8.009 4.582 1.00 0.00 C ATOM 186 CE3 TRP A 518 5.209 6.435 6.413 1.00 0.00 C ATOM 187 CZ2 TRP A 518 6.442 8.513 4.947 1.00 0.00 C ATOM 188 CZ3 TRP A 518 6.445 6.938 6.775 1.00 0.00 C ATOM 189 CH2 TRP A 518 7.050 7.967 6.043 1.00 0.00 C ATOM 0 H TRP A 518 1.183 3.790 6.519 1.00 0.00 H new ATOM 0 HA TRP A 518 2.778 6.220 7.043 1.00 0.00 H new ATOM 0 HB2 TRP A 518 2.642 4.703 4.763 1.00 0.00 H new ATOM 0 HB3 TRP A 518 1.374 5.874 4.461 1.00 0.00 H new ATOM 0 HD1 TRP A 518 2.413 7.639 2.909 1.00 0.00 H new ATOM 0 HE1 TRP A 518 4.556 9.083 2.856 1.00 0.00 H new ATOM 0 HE3 TRP A 518 4.751 5.640 6.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 6.911 9.307 4.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 6.952 6.530 7.637 1.00 0.00 H new ATOM 0 HH2 TRP A 518 8.017 8.337 6.351 1.00 0.00 H new ATOM 200 N THR A 519 0.861 7.699 7.340 1.00 0.00 N ATOM 201 CA THR A 519 -0.235 8.617 7.664 1.00 0.00 C ATOM 202 C THR A 519 -1.544 8.259 6.957 1.00 0.00 C ATOM 203 O THR A 519 -2.570 8.054 7.606 1.00 0.00 O ATOM 204 CB THR A 519 0.173 10.045 7.303 1.00 0.00 C ATOM 205 OG1 THR A 519 -0.947 10.912 7.333 1.00 0.00 O ATOM 206 CG2 THR A 519 0.806 10.156 5.932 1.00 0.00 C ATOM 0 H THR A 519 1.780 8.055 7.605 1.00 0.00 H new ATOM 0 HA THR A 519 -0.420 8.531 8.735 1.00 0.00 H new ATOM 0 HB THR A 519 0.911 10.333 8.051 1.00 0.00 H new ATOM 0 HG1 THR A 519 -0.663 11.821 7.101 1.00 0.00 H new ATOM 0 HG21 THR A 519 1.072 11.195 5.737 1.00 0.00 H new ATOM 0 HG22 THR A 519 1.703 9.538 5.894 1.00 0.00 H new ATOM 0 HG23 THR A 519 0.099 9.815 5.176 1.00 0.00 H new ATOM 214 N THR A 520 -1.504 8.183 5.628 1.00 0.00 N ATOM 215 CA THR A 520 -2.695 7.846 4.852 1.00 0.00 C ATOM 216 C THR A 520 -2.392 7.790 3.357 1.00 0.00 C ATOM 217 O THR A 520 -2.802 6.857 2.666 1.00 0.00 O ATOM 218 CB THR A 520 -3.816 8.860 5.119 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.082 8.293 4.832 1.00 0.00 O ATOM 220 CG2 THR A 520 -3.693 10.137 4.308 1.00 0.00 C ATOM 0 H THR A 520 -0.666 8.349 5.070 1.00 0.00 H new ATOM 0 HA THR A 520 -3.023 6.856 5.170 1.00 0.00 H new ATOM 0 HB THR A 520 -3.721 9.114 6.175 1.00 0.00 H new ATOM 0 HG1 THR A 520 -5.784 8.953 5.010 1.00 0.00 H new ATOM 0 HG21 THR A 520 -4.520 10.804 4.551 1.00 0.00 H new ATOM 0 HG22 THR A 520 -2.749 10.629 4.544 1.00 0.00 H new ATOM 0 HG23 THR A 520 -3.721 9.897 3.245 1.00 0.00 H new ATOM 228 N GLN A 521 -1.686 8.805 2.858 1.00 0.00 N ATOM 229 CA GLN A 521 -1.344 8.882 1.441 1.00 0.00 C ATOM 230 C GLN A 521 -0.869 7.539 0.905 1.00 0.00 C ATOM 231 O GLN A 521 -0.315 6.724 1.642 1.00 0.00 O ATOM 232 CB GLN A 521 -0.264 9.935 1.201 1.00 0.00 C ATOM 233 CG GLN A 521 0.996 9.714 2.020 1.00 0.00 C ATOM 234 CD GLN A 521 2.007 10.832 1.848 1.00 0.00 C ATOM 235 OE1 GLN A 521 2.384 11.175 0.728 1.00 0.00 O ATOM 236 NE2 GLN A 521 2.450 11.405 2.960 1.00 0.00 N ATOM 0 H GLN A 521 -1.340 9.585 3.417 1.00 0.00 H new ATOM 0 HA GLN A 521 -2.251 9.166 0.908 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -0.003 9.940 0.143 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -0.670 10.919 1.434 1.00 0.00 H new ATOM 0 HG2 GLN A 521 0.730 9.629 3.074 1.00 0.00 H new ATOM 0 HG3 GLN A 521 1.453 8.768 1.729 1.00 0.00 H new ATOM 0 HE21 GLN A 521 2.109 11.088 3.868 1.00 0.00 H new ATOM 0 HE22 GLN A 521 3.131 12.163 2.907 1.00 0.00 H new ATOM 245 N ASP A 522 -1.095 7.319 -0.384 1.00 0.00 N ATOM 246 CA ASP A 522 -0.698 6.078 -1.033 1.00 0.00 C ATOM 247 C ASP A 522 0.769 5.753 -0.765 1.00 0.00 C ATOM 248 O ASP A 522 1.654 6.166 -1.512 1.00 0.00 O ATOM 249 CB ASP A 522 -0.945 6.166 -2.541 1.00 0.00 C ATOM 250 CG ASP A 522 -2.419 6.114 -2.890 1.00 0.00 C ATOM 251 OD1 ASP A 522 -3.248 6.434 -2.013 1.00 0.00 O ATOM 252 OD2 ASP A 522 -2.745 5.755 -4.041 1.00 0.00 O ATOM 0 H ASP A 522 -1.554 7.988 -1.002 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.305 5.275 -0.614 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -0.517 7.093 -2.923 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -0.427 5.346 -3.039 1.00 0.00 H new ATOM 257 N GLU A 523 1.014 5.003 0.305 1.00 0.00 N ATOM 258 CA GLU A 523 2.370 4.614 0.671 1.00 0.00 C ATOM 259 C GLU A 523 2.738 3.297 0.005 1.00 0.00 C ATOM 260 O GLU A 523 3.002 2.294 0.669 1.00 0.00 O ATOM 261 CB GLU A 523 2.496 4.494 2.184 1.00 0.00 C ATOM 262 CG GLU A 523 1.574 3.453 2.803 1.00 0.00 C ATOM 263 CD GLU A 523 0.252 4.038 3.257 1.00 0.00 C ATOM 264 OE1 GLU A 523 -0.573 4.390 2.388 1.00 0.00 O ATOM 265 OE2 GLU A 523 0.039 4.144 4.484 1.00 0.00 O ATOM 0 H GLU A 523 0.291 4.653 0.933 1.00 0.00 H new ATOM 0 HA GLU A 523 3.059 5.385 0.325 1.00 0.00 H new ATOM 0 HB2 GLU A 523 3.527 4.245 2.433 1.00 0.00 H new ATOM 0 HB3 GLU A 523 2.285 5.464 2.634 1.00 0.00 H new ATOM 0 HG2 GLU A 523 1.386 2.662 2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 523 2.074 2.991 3.655 1.00 0.00 H new ATOM 272 N GLY A 524 2.724 3.310 -1.315 1.00 0.00 N ATOM 273 CA GLY A 524 3.023 2.121 -2.081 1.00 0.00 C ATOM 274 C GLY A 524 1.777 1.579 -2.746 1.00 0.00 C ATOM 275 O GLY A 524 1.771 0.462 -3.263 1.00 0.00 O ATOM 0 H GLY A 524 2.508 4.133 -1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.773 2.350 -2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.451 1.361 -1.428 1.00 0.00 H new ATOM 279 N ALA A 525 0.715 2.382 -2.716 1.00 0.00 N ATOM 280 CA ALA A 525 -0.565 2.006 -3.304 1.00 0.00 C ATOM 281 C ALA A 525 -0.487 1.910 -4.827 1.00 0.00 C ATOM 282 O ALA A 525 -1.229 2.588 -5.540 1.00 0.00 O ATOM 283 CB ALA A 525 -1.635 3.007 -2.893 1.00 0.00 C ATOM 0 H ALA A 525 0.719 3.307 -2.285 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.827 1.017 -2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.589 2.721 -3.335 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.726 3.016 -1.807 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.356 4.001 -3.242 1.00 0.00 H new ATOM 289 N ALA A 526 0.410 1.064 -5.321 1.00 0.00 N ATOM 290 CA ALA A 526 0.580 0.874 -6.755 1.00 0.00 C ATOM 291 C ALA A 526 0.905 2.183 -7.452 1.00 0.00 C ATOM 292 O ALA A 526 0.025 2.865 -7.977 1.00 0.00 O ATOM 293 CB ALA A 526 -0.660 0.242 -7.363 1.00 0.00 C ATOM 0 H ALA A 526 1.033 0.497 -4.746 1.00 0.00 H new ATOM 0 HA ALA A 526 1.423 0.198 -6.902 1.00 0.00 H new ATOM 0 HB1 ALA A 526 -0.512 0.109 -8.435 1.00 0.00 H new ATOM 0 HB2 ALA A 526 -0.839 -0.727 -6.898 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -1.519 0.891 -7.193 1.00 0.00 H new ATOM 299 N ILE A 527 2.181 2.527 -7.437 1.00 0.00 N ATOM 300 CA ILE A 527 2.658 3.746 -8.043 1.00 0.00 C ATOM 301 C ILE A 527 4.182 3.782 -8.032 1.00 0.00 C ATOM 302 O ILE A 527 4.817 4.003 -9.062 1.00 0.00 O ATOM 303 CB ILE A 527 2.092 4.956 -7.295 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.668 6.266 -7.838 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.358 4.813 -5.811 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.804 7.474 -7.547 1.00 0.00 C ATOM 0 H ILE A 527 2.912 1.964 -7.002 1.00 0.00 H new ATOM 0 HA ILE A 527 2.320 3.781 -9.079 1.00 0.00 H new ATOM 0 HB ILE A 527 1.014 4.990 -7.455 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.657 6.425 -7.407 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.801 6.176 -8.916 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.953 5.677 -5.284 1.00 0.00 H new ATOM 0 HG22 ILE A 527 1.880 3.906 -5.441 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.433 4.753 -5.638 1.00 0.00 H new ATOM 0 HD11 ILE A 527 2.274 8.366 -7.961 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.823 7.337 -8.001 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.692 7.590 -6.469 1.00 0.00 H new ATOM 318 N GLY A 528 4.761 3.542 -6.858 1.00 0.00 N ATOM 319 CA GLY A 528 6.207 3.526 -6.719 1.00 0.00 C ATOM 320 C GLY A 528 6.881 4.856 -7.037 1.00 0.00 C ATOM 321 O GLY A 528 8.026 5.076 -6.640 1.00 0.00 O ATOM 0 H GLY A 528 4.250 3.357 -5.995 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.459 3.239 -5.698 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.615 2.758 -7.376 1.00 0.00 H new ATOM 325 N ALA A 529 6.186 5.746 -7.750 1.00 0.00 N ATOM 326 CA ALA A 529 6.740 7.050 -8.112 1.00 0.00 C ATOM 327 C ALA A 529 8.187 6.929 -8.587 1.00 0.00 C ATOM 328 O ALA A 529 8.999 7.829 -8.368 1.00 0.00 O ATOM 329 CB ALA A 529 6.647 8.001 -6.929 1.00 0.00 C ATOM 0 H ALA A 529 5.237 5.585 -8.088 1.00 0.00 H new ATOM 0 HA ALA A 529 6.153 7.450 -8.939 1.00 0.00 H new ATOM 0 HB1 ALA A 529 7.062 8.970 -7.207 1.00 0.00 H new ATOM 0 HB2 ALA A 529 5.603 8.123 -6.641 1.00 0.00 H new ATOM 0 HB3 ALA A 529 7.210 7.593 -6.089 1.00 0.00 H new ATOM 335 N ALA A 530 8.502 5.804 -9.231 1.00 0.00 N ATOM 336 CA ALA A 530 9.847 5.542 -9.734 1.00 0.00 C ATOM 337 C ALA A 530 9.977 4.072 -10.097 1.00 0.00 C ATOM 338 O ALA A 530 10.891 3.392 -9.632 1.00 0.00 O ATOM 339 CB ALA A 530 10.898 5.920 -8.695 1.00 0.00 C ATOM 0 H ALA A 530 7.835 5.055 -9.417 1.00 0.00 H new ATOM 0 HA ALA A 530 10.013 6.152 -10.622 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.892 5.716 -9.092 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.812 6.981 -8.460 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.742 5.334 -7.789 1.00 0.00 H new ATOM 345 N TRP A 531 9.035 3.584 -10.908 1.00 0.00 N ATOM 346 CA TRP A 531 9.001 2.181 -11.326 1.00 0.00 C ATOM 347 C TRP A 531 9.623 1.297 -10.279 1.00 0.00 C ATOM 348 O TRP A 531 10.435 0.418 -10.570 1.00 0.00 O ATOM 349 CB TRP A 531 9.701 1.976 -12.661 1.00 0.00 C ATOM 350 CG TRP A 531 10.891 2.861 -12.870 1.00 0.00 C ATOM 351 CD1 TRP A 531 11.958 3.004 -12.034 1.00 0.00 C ATOM 352 CD2 TRP A 531 11.139 3.719 -13.990 1.00 0.00 C ATOM 353 NE1 TRP A 531 12.854 3.902 -12.561 1.00 0.00 N ATOM 354 CE2 TRP A 531 12.374 4.355 -13.763 1.00 0.00 C ATOM 355 CE3 TRP A 531 10.436 4.013 -15.162 1.00 0.00 C ATOM 356 CZ2 TRP A 531 12.921 5.266 -14.663 1.00 0.00 C ATOM 357 CZ3 TRP A 531 10.981 4.916 -16.056 1.00 0.00 C ATOM 358 CH2 TRP A 531 12.212 5.533 -15.803 1.00 0.00 C ATOM 0 H TRP A 531 8.277 4.148 -11.292 1.00 0.00 H new ATOM 0 HA TRP A 531 7.953 1.905 -11.447 1.00 0.00 H new ATOM 0 HB2 TRP A 531 10.018 0.936 -12.737 1.00 0.00 H new ATOM 0 HB3 TRP A 531 8.986 2.151 -13.465 1.00 0.00 H new ATOM 0 HD1 TRP A 531 12.081 2.487 -11.094 1.00 0.00 H new ATOM 0 HE1 TRP A 531 13.733 4.186 -12.129 1.00 0.00 H new ATOM 0 HE3 TRP A 531 9.485 3.544 -15.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 13.870 5.744 -14.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 10.448 5.150 -16.966 1.00 0.00 H new ATOM 0 HH2 TRP A 531 12.610 6.234 -16.522 1.00 0.00 H new ATOM 369 N ILE A 532 9.245 1.565 -9.054 1.00 0.00 N ATOM 370 CA ILE A 532 9.755 0.844 -7.936 1.00 0.00 C ATOM 371 C ILE A 532 8.639 0.517 -6.946 1.00 0.00 C ATOM 372 O ILE A 532 8.903 0.278 -5.775 1.00 0.00 O ATOM 373 CB ILE A 532 10.824 1.700 -7.263 1.00 0.00 C ATOM 374 CG1 ILE A 532 11.570 0.911 -6.184 1.00 0.00 C ATOM 375 CG2 ILE A 532 10.171 2.951 -6.700 1.00 0.00 C ATOM 376 CD1 ILE A 532 12.797 1.619 -5.654 1.00 0.00 C ATOM 0 H ILE A 532 8.573 2.293 -8.813 1.00 0.00 H new ATOM 0 HA ILE A 532 10.184 -0.100 -8.273 1.00 0.00 H new ATOM 0 HB ILE A 532 11.571 1.994 -8.000 1.00 0.00 H new ATOM 0 HG12 ILE A 532 10.890 0.712 -5.356 1.00 0.00 H new ATOM 0 HG13 ILE A 532 11.866 -0.055 -6.592 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.927 3.570 -6.217 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.705 3.513 -7.509 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.412 2.668 -5.970 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.274 1.001 -4.894 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.497 1.794 -6.471 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.505 2.573 -5.215 1.00 0.00 H new ATOM 388 N PRO A 533 7.366 0.484 -7.393 1.00 0.00 N ATOM 389 CA PRO A 533 6.258 0.163 -6.503 1.00 0.00 C ATOM 390 C PRO A 533 6.360 -1.273 -6.020 1.00 0.00 C ATOM 391 O PRO A 533 5.743 -1.668 -5.030 1.00 0.00 O ATOM 392 CB PRO A 533 5.013 0.354 -7.369 1.00 0.00 C ATOM 393 CG PRO A 533 5.495 0.229 -8.771 1.00 0.00 C ATOM 394 CD PRO A 533 6.909 0.722 -8.777 1.00 0.00 C ATOM 0 HA PRO A 533 6.244 0.787 -5.610 1.00 0.00 H new ATOM 0 HB2 PRO A 533 4.256 -0.398 -7.143 1.00 0.00 H new ATOM 0 HB3 PRO A 533 4.556 1.328 -7.194 1.00 0.00 H new ATOM 0 HG2 PRO A 533 5.443 -0.806 -9.109 1.00 0.00 H new ATOM 0 HG3 PRO A 533 4.876 0.817 -9.449 1.00 0.00 H new ATOM 0 HD2 PRO A 533 7.519 0.180 -9.499 1.00 0.00 H new ATOM 0 HD3 PRO A 533 6.964 1.778 -9.041 1.00 0.00 H new ATOM 402 N TYR A 534 7.165 -2.043 -6.742 1.00 0.00 N ATOM 403 CA TYR A 534 7.403 -3.437 -6.435 1.00 0.00 C ATOM 404 C TYR A 534 7.970 -3.582 -5.025 1.00 0.00 C ATOM 405 O TYR A 534 7.392 -4.262 -4.178 1.00 0.00 O ATOM 406 CB TYR A 534 8.370 -4.019 -7.471 1.00 0.00 C ATOM 407 CG TYR A 534 7.855 -3.935 -8.898 1.00 0.00 C ATOM 408 CD1 TYR A 534 8.010 -2.777 -9.671 1.00 0.00 C ATOM 409 CD2 TYR A 534 7.209 -5.021 -9.476 1.00 0.00 C ATOM 410 CE1 TYR A 534 7.534 -2.720 -10.968 1.00 0.00 C ATOM 411 CE2 TYR A 534 6.734 -4.965 -10.772 1.00 0.00 C ATOM 412 CZ TYR A 534 6.898 -3.815 -11.512 1.00 0.00 C ATOM 413 OH TYR A 534 6.424 -3.758 -12.802 1.00 0.00 O ATOM 0 H TYR A 534 7.672 -1.710 -7.562 1.00 0.00 H new ATOM 0 HA TYR A 534 6.462 -3.985 -6.475 1.00 0.00 H new ATOM 0 HB2 TYR A 534 9.321 -3.491 -7.405 1.00 0.00 H new ATOM 0 HB3 TYR A 534 8.567 -5.063 -7.226 1.00 0.00 H new ATOM 0 HD1 TYR A 534 8.508 -1.917 -9.248 1.00 0.00 H new ATOM 0 HD2 TYR A 534 7.076 -5.926 -8.901 1.00 0.00 H new ATOM 0 HE1 TYR A 534 7.660 -1.821 -11.553 1.00 0.00 H new ATOM 0 HE2 TYR A 534 6.236 -5.820 -11.204 1.00 0.00 H new ATOM 0 HH TYR A 534 6.003 -4.612 -13.034 1.00 0.00 H new ATOM 423 N PHE A 535 9.099 -2.922 -4.779 1.00 0.00 N ATOM 424 CA PHE A 535 9.741 -2.963 -3.468 1.00 0.00 C ATOM 425 C PHE A 535 10.098 -1.558 -2.978 1.00 0.00 C ATOM 426 O PHE A 535 10.825 -1.401 -1.998 1.00 0.00 O ATOM 427 CB PHE A 535 10.997 -3.834 -3.514 1.00 0.00 C ATOM 428 CG PHE A 535 11.805 -3.663 -4.770 1.00 0.00 C ATOM 429 CD1 PHE A 535 12.344 -2.431 -5.102 1.00 0.00 C ATOM 430 CD2 PHE A 535 12.022 -4.736 -5.622 1.00 0.00 C ATOM 431 CE1 PHE A 535 13.086 -2.270 -6.255 1.00 0.00 C ATOM 432 CE2 PHE A 535 12.763 -4.581 -6.777 1.00 0.00 C ATOM 433 CZ PHE A 535 13.296 -3.347 -7.095 1.00 0.00 C ATOM 0 H PHE A 535 9.588 -2.353 -5.470 1.00 0.00 H new ATOM 0 HA PHE A 535 9.030 -3.398 -2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 535 11.624 -3.598 -2.654 1.00 0.00 H new ATOM 0 HB3 PHE A 535 10.707 -4.880 -3.419 1.00 0.00 H new ATOM 0 HD1 PHE A 535 12.182 -1.585 -4.450 1.00 0.00 H new ATOM 0 HD2 PHE A 535 11.607 -5.703 -5.379 1.00 0.00 H new ATOM 0 HE1 PHE A 535 13.502 -1.304 -6.500 1.00 0.00 H new ATOM 0 HE2 PHE A 535 12.926 -5.425 -7.432 1.00 0.00 H new ATOM 0 HZ PHE A 535 13.876 -3.224 -7.998 1.00 0.00 H new ATOM 443 N GLY A 536 9.583 -0.540 -3.665 1.00 0.00 N ATOM 444 CA GLY A 536 9.860 0.835 -3.285 1.00 0.00 C ATOM 445 C GLY A 536 9.373 1.150 -1.889 1.00 0.00 C ATOM 446 O GLY A 536 9.960 0.696 -0.916 1.00 0.00 O ATOM 0 H GLY A 536 8.978 -0.644 -4.479 1.00 0.00 H new ATOM 0 HA2 GLY A 536 10.933 1.017 -3.344 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.383 1.510 -3.996 1.00 0.00 H new ATOM 450 N PRO A 537 8.262 1.886 -1.753 1.00 0.00 N ATOM 451 CA PRO A 537 7.680 2.213 -0.452 1.00 0.00 C ATOM 452 C PRO A 537 6.822 1.065 0.044 1.00 0.00 C ATOM 453 O PRO A 537 5.866 1.249 0.794 1.00 0.00 O ATOM 454 CB PRO A 537 6.808 3.409 -0.793 1.00 0.00 C ATOM 455 CG PRO A 537 6.277 3.034 -2.126 1.00 0.00 C ATOM 456 CD PRO A 537 7.437 2.413 -2.854 1.00 0.00 C ATOM 0 HA PRO A 537 8.416 2.405 0.329 1.00 0.00 H new ATOM 0 HB2 PRO A 537 6.012 3.555 -0.063 1.00 0.00 H new ATOM 0 HB3 PRO A 537 7.382 4.335 -0.828 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.448 2.332 -2.036 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.900 3.907 -2.659 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.114 1.623 -3.532 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.979 3.145 -3.452 1.00 0.00 H new ATOM 464 N ALA A 538 7.187 -0.123 -0.403 1.00 0.00 N ATOM 465 CA ALA A 538 6.501 -1.336 -0.056 1.00 0.00 C ATOM 466 C ALA A 538 7.505 -2.308 0.522 1.00 0.00 C ATOM 467 O ALA A 538 7.151 -3.245 1.237 1.00 0.00 O ATOM 468 CB ALA A 538 5.837 -1.924 -1.291 1.00 0.00 C ATOM 0 H ALA A 538 7.982 -0.265 -1.026 1.00 0.00 H new ATOM 0 HA ALA A 538 5.726 -1.133 0.683 1.00 0.00 H new ATOM 0 HB1 ALA A 538 5.318 -2.844 -1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.121 -1.208 -1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 538 6.595 -2.142 -2.043 1.00 0.00 H new ATOM 474 N ALA A 539 8.776 -2.068 0.198 1.00 0.00 N ATOM 475 CA ALA A 539 9.844 -2.919 0.683 1.00 0.00 C ATOM 476 C ALA A 539 11.201 -2.211 0.736 1.00 0.00 C ATOM 477 O ALA A 539 12.226 -2.863 0.934 1.00 0.00 O ATOM 478 CB ALA A 539 9.934 -4.172 -0.164 1.00 0.00 C ATOM 0 H ALA A 539 9.082 -1.296 -0.394 1.00 0.00 H new ATOM 0 HA ALA A 539 9.595 -3.185 1.710 1.00 0.00 H new ATOM 0 HB1 ALA A 539 10.739 -4.805 0.208 1.00 0.00 H new ATOM 0 HB2 ALA A 539 8.991 -4.716 -0.111 1.00 0.00 H new ATOM 0 HB3 ALA A 539 10.137 -3.898 -1.199 1.00 0.00 H new ATOM 484 N GLU A 540 11.217 -0.884 0.595 1.00 0.00 N ATOM 485 CA GLU A 540 12.473 -0.133 0.674 1.00 0.00 C ATOM 486 C GLU A 540 12.910 -0.069 2.129 1.00 0.00 C ATOM 487 O GLU A 540 13.015 1.004 2.723 1.00 0.00 O ATOM 488 CB GLU A 540 12.305 1.281 0.134 1.00 0.00 C ATOM 489 CG GLU A 540 11.262 2.098 0.881 1.00 0.00 C ATOM 490 CD GLU A 540 10.764 3.285 0.078 1.00 0.00 C ATOM 491 OE1 GLU A 540 11.140 3.401 -1.108 1.00 0.00 O ATOM 492 OE2 GLU A 540 9.998 4.098 0.636 1.00 0.00 O ATOM 0 H GLU A 540 10.388 -0.313 0.428 1.00 0.00 H new ATOM 0 HA GLU A 540 13.224 -0.639 0.068 1.00 0.00 H new ATOM 0 HB2 GLU A 540 13.264 1.797 0.186 1.00 0.00 H new ATOM 0 HB3 GLU A 540 12.028 1.228 -0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 540 10.418 1.457 1.136 1.00 0.00 H new ATOM 0 HG3 GLU A 540 11.688 2.452 1.820 1.00 0.00 H new ATOM 499 N GLY A 541 13.098 -1.238 2.709 1.00 0.00 N ATOM 500 CA GLY A 541 13.444 -1.330 4.108 1.00 0.00 C ATOM 501 C GLY A 541 12.203 -1.634 4.925 1.00 0.00 C ATOM 502 O GLY A 541 12.285 -2.067 6.075 1.00 0.00 O ATOM 0 H GLY A 541 13.016 -2.135 2.231 1.00 0.00 H new ATOM 0 HA2 GLY A 541 14.189 -2.111 4.257 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.891 -0.394 4.444 1.00 0.00 H new ATOM 506 N ILE A 542 11.044 -1.409 4.300 1.00 0.00 N ATOM 507 CA ILE A 542 9.758 -1.653 4.917 1.00 0.00 C ATOM 508 C ILE A 542 9.605 -3.127 5.292 1.00 0.00 C ATOM 509 O ILE A 542 9.219 -3.449 6.412 1.00 0.00 O ATOM 510 CB ILE A 542 8.616 -1.216 3.963 1.00 0.00 C ATOM 511 CG1 ILE A 542 8.132 0.175 4.350 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.457 -2.203 3.972 1.00 0.00 C ATOM 513 CD1 ILE A 542 7.576 0.961 3.187 1.00 0.00 C ATOM 0 H ILE A 542 10.982 -1.051 3.347 1.00 0.00 H new ATOM 0 HA ILE A 542 9.698 -1.063 5.831 1.00 0.00 H new ATOM 0 HB ILE A 542 9.013 -1.197 2.948 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.364 0.084 5.118 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.960 0.730 4.792 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.680 -1.858 3.290 1.00 0.00 H new ATOM 0 HG22 ILE A 542 7.811 -3.183 3.652 1.00 0.00 H new ATOM 0 HG23 ILE A 542 7.049 -2.276 4.980 1.00 0.00 H new ATOM 0 HD11 ILE A 542 7.250 1.942 3.533 1.00 0.00 H new ATOM 0 HD12 ILE A 542 8.348 1.083 2.428 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.728 0.427 2.759 1.00 0.00 H new ATOM 525 N TYR A 543 9.909 -4.010 4.340 1.00 0.00 N ATOM 526 CA TYR A 543 9.804 -5.457 4.554 1.00 0.00 C ATOM 527 C TYR A 543 10.336 -5.865 5.927 1.00 0.00 C ATOM 528 O TYR A 543 9.871 -6.842 6.515 1.00 0.00 O ATOM 529 CB TYR A 543 10.551 -6.216 3.459 1.00 0.00 C ATOM 530 CG TYR A 543 12.044 -6.016 3.500 1.00 0.00 C ATOM 531 CD1 TYR A 543 12.601 -4.791 3.176 1.00 0.00 C ATOM 532 CD2 TYR A 543 12.890 -7.051 3.862 1.00 0.00 C ATOM 533 CE1 TYR A 543 13.969 -4.598 3.209 1.00 0.00 C ATOM 534 CE2 TYR A 543 14.260 -6.871 3.901 1.00 0.00 C ATOM 535 CZ TYR A 543 14.795 -5.643 3.572 1.00 0.00 C ATOM 536 OH TYR A 543 16.158 -5.458 3.609 1.00 0.00 O ATOM 0 H TYR A 543 10.232 -3.748 3.408 1.00 0.00 H new ATOM 0 HA TYR A 543 8.746 -5.716 4.512 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.332 -7.280 3.551 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.176 -5.897 2.486 1.00 0.00 H new ATOM 0 HD1 TYR A 543 11.956 -3.972 2.893 1.00 0.00 H new ATOM 0 HD2 TYR A 543 12.473 -8.014 4.118 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.389 -3.637 2.953 1.00 0.00 H new ATOM 0 HE2 TYR A 543 14.907 -7.687 4.187 1.00 0.00 H new ATOM 0 HH TYR A 543 16.594 -6.291 3.885 1.00 0.00 H new ATOM 546 N ALA A 544 11.299 -5.104 6.440 1.00 0.00 N ATOM 547 CA ALA A 544 11.880 -5.378 7.751 1.00 0.00 C ATOM 548 C ALA A 544 10.800 -5.452 8.828 1.00 0.00 C ATOM 549 O ALA A 544 11.027 -5.979 9.918 1.00 0.00 O ATOM 550 CB ALA A 544 12.888 -4.304 8.105 1.00 0.00 C ATOM 0 H ALA A 544 11.694 -4.291 5.967 1.00 0.00 H new ATOM 0 HA ALA A 544 12.381 -6.345 7.704 1.00 0.00 H new ATOM 0 HB1 ALA A 544 13.317 -4.516 9.084 1.00 0.00 H new ATOM 0 HB2 ALA A 544 13.681 -4.289 7.357 1.00 0.00 H new ATOM 0 HB3 ALA A 544 12.393 -3.333 8.128 1.00 0.00 H new ATOM 556 N GLU A 545 9.623 -4.927 8.507 1.00 0.00 N ATOM 557 CA GLU A 545 8.493 -4.928 9.420 1.00 0.00 C ATOM 558 C GLU A 545 8.219 -6.346 9.895 1.00 0.00 C ATOM 559 O GLU A 545 8.032 -6.597 11.083 1.00 0.00 O ATOM 560 CB GLU A 545 7.262 -4.363 8.704 1.00 0.00 C ATOM 561 CG GLU A 545 7.072 -4.906 7.292 1.00 0.00 C ATOM 562 CD GLU A 545 6.264 -6.186 7.257 1.00 0.00 C ATOM 563 OE1 GLU A 545 5.090 -6.157 7.673 1.00 0.00 O ATOM 564 OE2 GLU A 545 6.807 -7.219 6.810 1.00 0.00 O ATOM 0 H GLU A 545 9.428 -4.490 7.606 1.00 0.00 H new ATOM 0 HA GLU A 545 8.720 -4.306 10.286 1.00 0.00 H new ATOM 0 HB2 GLU A 545 6.374 -4.590 9.294 1.00 0.00 H new ATOM 0 HB3 GLU A 545 7.346 -3.277 8.658 1.00 0.00 H new ATOM 0 HG2 GLU A 545 6.575 -4.152 6.682 1.00 0.00 H new ATOM 0 HG3 GLU A 545 8.049 -5.086 6.843 1.00 0.00 H new ATOM 571 N GLY A 546 8.243 -7.266 8.945 1.00 0.00 N ATOM 572 CA GLY A 546 8.038 -8.669 9.238 1.00 0.00 C ATOM 573 C GLY A 546 6.794 -8.976 10.064 1.00 0.00 C ATOM 574 O GLY A 546 6.886 -9.655 11.087 1.00 0.00 O ATOM 0 H GLY A 546 8.404 -7.061 7.959 1.00 0.00 H new ATOM 0 HA2 GLY A 546 7.976 -9.217 8.298 1.00 0.00 H new ATOM 0 HA3 GLY A 546 8.912 -9.046 9.770 1.00 0.00 H new ATOM 578 N LEU A 547 5.626 -8.510 9.619 1.00 0.00 N ATOM 579 CA LEU A 547 4.374 -8.785 10.332 1.00 0.00 C ATOM 580 C LEU A 547 3.151 -8.381 9.508 1.00 0.00 C ATOM 581 O LEU A 547 2.184 -9.137 9.417 1.00 0.00 O ATOM 582 CB LEU A 547 4.324 -8.093 11.707 1.00 0.00 C ATOM 583 CG LEU A 547 5.408 -7.051 11.981 1.00 0.00 C ATOM 584 CD1 LEU A 547 5.343 -5.933 10.957 1.00 0.00 C ATOM 585 CD2 LEU A 547 5.257 -6.494 13.388 1.00 0.00 C ATOM 0 H LEU A 547 5.519 -7.945 8.776 1.00 0.00 H new ATOM 0 HA LEU A 547 4.349 -9.863 10.490 1.00 0.00 H new ATOM 0 HB2 LEU A 547 3.352 -7.611 11.812 1.00 0.00 H new ATOM 0 HB3 LEU A 547 4.384 -8.861 12.479 1.00 0.00 H new ATOM 0 HG LEU A 547 6.382 -7.533 11.900 1.00 0.00 H new ATOM 0 HD11 LEU A 547 6.122 -5.201 11.168 1.00 0.00 H new ATOM 0 HD12 LEU A 547 5.493 -6.345 9.959 1.00 0.00 H new ATOM 0 HD13 LEU A 547 4.367 -5.450 11.008 1.00 0.00 H new ATOM 0 HD21 LEU A 547 6.035 -5.753 13.571 1.00 0.00 H new ATOM 0 HD22 LEU A 547 4.278 -6.026 13.491 1.00 0.00 H new ATOM 0 HD23 LEU A 547 5.350 -7.304 14.112 1.00 0.00 H new ATOM 597 N MET A 548 3.192 -7.194 8.913 1.00 0.00 N ATOM 598 CA MET A 548 2.071 -6.711 8.106 1.00 0.00 C ATOM 599 C MET A 548 2.374 -5.357 7.463 1.00 0.00 C ATOM 600 O MET A 548 1.862 -5.047 6.388 1.00 0.00 O ATOM 601 CB MET A 548 0.811 -6.603 8.967 1.00 0.00 C ATOM 602 CG MET A 548 0.992 -5.737 10.203 1.00 0.00 C ATOM 603 SD MET A 548 -0.544 -5.503 11.118 1.00 0.00 S ATOM 604 CE MET A 548 -0.427 -3.765 11.533 1.00 0.00 C ATOM 0 H MET A 548 3.981 -6.551 8.972 1.00 0.00 H new ATOM 0 HA MET A 548 1.909 -7.433 7.306 1.00 0.00 H new ATOM 0 HB2 MET A 548 0.002 -6.194 8.362 1.00 0.00 H new ATOM 0 HB3 MET A 548 0.505 -7.603 9.275 1.00 0.00 H new ATOM 0 HG2 MET A 548 1.734 -6.195 10.857 1.00 0.00 H new ATOM 0 HG3 MET A 548 1.385 -4.765 9.906 1.00 0.00 H new ATOM 0 HE1 MET A 548 -1.307 -3.467 12.103 1.00 0.00 H new ATOM 0 HE2 MET A 548 0.468 -3.593 12.131 1.00 0.00 H new ATOM 0 HE3 MET A 548 -0.370 -3.175 10.618 1.00 0.00 H new ATOM 614 N HIS A 549 3.201 -4.553 8.126 1.00 0.00 N ATOM 615 CA HIS A 549 3.562 -3.228 7.623 1.00 0.00 C ATOM 616 C HIS A 549 4.089 -3.271 6.182 1.00 0.00 C ATOM 617 O HIS A 549 4.209 -2.231 5.535 1.00 0.00 O ATOM 618 CB HIS A 549 4.604 -2.584 8.539 1.00 0.00 C ATOM 619 CG HIS A 549 4.051 -1.462 9.355 1.00 0.00 C ATOM 620 ND1 HIS A 549 2.707 -1.325 9.625 1.00 0.00 N ATOM 621 CD2 HIS A 549 4.663 -0.415 9.958 1.00 0.00 C ATOM 622 CE1 HIS A 549 2.513 -0.245 10.355 1.00 0.00 C ATOM 623 NE2 HIS A 549 3.683 0.326 10.574 1.00 0.00 N ATOM 0 H HIS A 549 3.636 -4.796 9.016 1.00 0.00 H new ATOM 0 HA HIS A 549 2.652 -2.628 7.618 1.00 0.00 H new ATOM 0 HB2 HIS A 549 5.012 -3.344 9.206 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.431 -2.213 7.934 1.00 0.00 H new ATOM 0 HD2 HIS A 549 5.722 -0.202 9.955 1.00 0.00 H new ATOM 0 HE1 HIS A 549 1.559 0.112 10.713 1.00 0.00 H new ATOM 0 HE2 HIS A 549 3.835 1.179 11.113 1.00 0.00 H new ATOM 632 N ASN A 550 4.401 -4.467 5.679 1.00 0.00 N ATOM 633 CA ASN A 550 4.910 -4.616 4.316 1.00 0.00 C ATOM 634 C ASN A 550 3.805 -4.430 3.271 1.00 0.00 C ATOM 635 O ASN A 550 4.004 -4.718 2.091 1.00 0.00 O ATOM 636 CB ASN A 550 5.561 -5.989 4.143 1.00 0.00 C ATOM 637 CG ASN A 550 4.627 -7.123 4.519 1.00 0.00 C ATOM 638 OD1 ASN A 550 3.413 -7.028 4.341 1.00 0.00 O ATOM 639 ND2 ASN A 550 5.191 -8.204 5.044 1.00 0.00 N ATOM 0 H ASN A 550 4.310 -5.343 6.194 1.00 0.00 H new ATOM 0 HA ASN A 550 5.654 -3.836 4.158 1.00 0.00 H new ATOM 0 HB2 ASN A 550 5.877 -6.110 3.107 1.00 0.00 H new ATOM 0 HB3 ASN A 550 6.459 -6.042 4.758 1.00 0.00 H new ATOM 0 HD21 ASN A 550 4.613 -8.999 5.318 1.00 0.00 H new ATOM 0 HD22 ASN A 550 6.202 -8.240 5.174 1.00 0.00 H new ATOM 646 N GLN A 551 2.643 -3.949 3.710 1.00 0.00 N ATOM 647 CA GLN A 551 1.506 -3.721 2.824 1.00 0.00 C ATOM 648 C GLN A 551 1.895 -2.882 1.607 1.00 0.00 C ATOM 649 O GLN A 551 3.064 -2.548 1.415 1.00 0.00 O ATOM 650 CB GLN A 551 0.401 -3.010 3.599 1.00 0.00 C ATOM 651 CG GLN A 551 0.903 -1.798 4.365 1.00 0.00 C ATOM 652 CD GLN A 551 0.763 -1.950 5.868 1.00 0.00 C ATOM 653 OE1 GLN A 551 0.460 -3.032 6.369 1.00 0.00 O ATOM 654 NE2 GLN A 551 0.987 -0.861 6.595 1.00 0.00 N ATOM 0 H GLN A 551 2.465 -3.708 4.685 1.00 0.00 H new ATOM 0 HA GLN A 551 1.157 -4.689 2.464 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.379 -2.697 2.905 1.00 0.00 H new ATOM 0 HB3 GLN A 551 -0.056 -3.712 4.297 1.00 0.00 H new ATOM 0 HG2 GLN A 551 1.951 -1.627 4.118 1.00 0.00 H new ATOM 0 HG3 GLN A 551 0.351 -0.916 4.041 1.00 0.00 H new ATOM 0 HE21 GLN A 551 1.236 0.016 6.137 1.00 0.00 H new ATOM 0 HE22 GLN A 551 0.910 -0.902 7.611 1.00 0.00 H new ATOM 663 N ASP A 552 0.898 -2.542 0.792 1.00 0.00 N ATOM 664 CA ASP A 552 1.121 -1.737 -0.405 1.00 0.00 C ATOM 665 C ASP A 552 0.016 -0.698 -0.575 1.00 0.00 C ATOM 666 O ASP A 552 0.291 0.491 -0.737 1.00 0.00 O ATOM 667 CB ASP A 552 1.192 -2.633 -1.642 1.00 0.00 C ATOM 668 CG ASP A 552 2.158 -3.788 -1.466 1.00 0.00 C ATOM 669 OD1 ASP A 552 1.776 -4.789 -0.824 1.00 0.00 O ATOM 670 OD2 ASP A 552 3.297 -3.692 -1.969 1.00 0.00 O ATOM 0 H ASP A 552 -0.074 -2.813 0.940 1.00 0.00 H new ATOM 0 HA ASP A 552 2.071 -1.215 -0.290 1.00 0.00 H new ATOM 0 HB2 ASP A 552 0.199 -3.024 -1.861 1.00 0.00 H new ATOM 0 HB3 ASP A 552 1.496 -2.037 -2.502 1.00 0.00 H new ATOM 675 N GLY A 553 -1.234 -1.151 -0.535 1.00 0.00 N ATOM 676 CA GLY A 553 -2.355 -0.239 -0.685 1.00 0.00 C ATOM 677 C GLY A 553 -3.169 -0.510 -1.936 1.00 0.00 C ATOM 678 O GLY A 553 -3.539 0.418 -2.655 1.00 0.00 O ATOM 0 H GLY A 553 -1.490 -2.129 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -3.002 -0.319 0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.983 0.785 -0.714 1.00 0.00 H new