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= -1.15 K(o=-1.2,f=-2.1!) USER MOD Single : A 516 HIS : no HD1:sc= -0.215 X(o=-0.22,f=-0.38) USER MOD Single : A 517 TYR OH : rot -168:sc= -1.13! 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 X(o=0,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 :FLIP no HD1:sc= -5.02 F(o=-6!,f=-5) USER MOD Single : A 550 ASN : amide:sc= -0.197 X(o=-0.2,f=-0.13) USER MOD Single : A 551 GLN : amide:sc= -6.04 K(o=-6,f=-8.6!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.624 -3.196 4.147 1.00 0.00 N ATOM 105 CA ASN A 514 -3.167 -2.584 5.389 1.00 0.00 C ATOM 106 C ASN A 514 -2.933 -1.095 5.202 1.00 0.00 C ATOM 107 O ASN A 514 -3.669 -0.263 5.732 1.00 0.00 O ATOM 108 CB ASN A 514 -1.862 -3.234 5.832 1.00 0.00 C ATOM 109 CG ASN A 514 -2.072 -4.317 6.872 1.00 0.00 C ATOM 110 OD1 ASN A 514 -2.102 -4.044 8.072 1.00 0.00 O ATOM 111 ND2 ASN A 514 -2.220 -5.555 6.415 1.00 0.00 N ATOM 0 HA ASN A 514 -3.938 -2.732 6.145 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.361 -3.662 4.964 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.199 -2.470 6.238 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -2.366 -6.325 7.067 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -2.188 -5.735 5.412 1.00 0.00 H new ATOM 118 N LEU A 515 -1.888 -0.785 4.439 1.00 0.00 N ATOM 119 CA LEU A 515 -1.501 0.585 4.138 1.00 0.00 C ATOM 120 C LEU A 515 -1.752 1.520 5.318 1.00 0.00 C ATOM 121 O LEU A 515 -2.340 2.590 5.167 1.00 0.00 O ATOM 122 CB LEU A 515 -2.248 1.054 2.896 1.00 0.00 C ATOM 123 CG LEU A 515 -3.757 1.226 3.068 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.130 2.702 3.125 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.505 0.528 1.943 1.00 0.00 C ATOM 0 H LEU A 515 -1.283 -1.485 4.010 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.428 0.610 3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -1.825 2.006 2.575 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -2.070 0.339 2.093 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.047 0.766 4.012 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.209 2.800 3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -3.625 3.173 3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -3.824 3.191 2.200 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -5.578 0.661 2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -4.207 0.958 0.987 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.267 -0.536 1.953 1.00 0.00 H new ATOM 137 N HIS A 516 -1.301 1.098 6.495 1.00 0.00 N ATOM 138 CA HIS A 516 -1.474 1.885 7.707 1.00 0.00 C ATOM 139 C HIS A 516 -0.174 2.571 8.128 1.00 0.00 C ATOM 140 O HIS A 516 -0.173 3.381 9.056 1.00 0.00 O ATOM 141 CB HIS A 516 -1.983 0.997 8.844 1.00 0.00 C ATOM 142 CG HIS A 516 -2.947 1.688 9.757 1.00 0.00 C ATOM 143 ND1 HIS A 516 -3.879 2.604 9.315 1.00 0.00 N ATOM 144 CD2 HIS A 516 -3.121 1.595 11.097 1.00 0.00 C ATOM 145 CE1 HIS A 516 -4.584 3.044 10.343 1.00 0.00 C ATOM 146 NE2 HIS A 516 -4.144 2.447 11.434 1.00 0.00 N ATOM 0 H HIS A 516 -0.812 0.213 6.633 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.209 2.661 7.493 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -2.465 0.117 8.419 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.132 0.644 9.427 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -2.560 0.968 11.774 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -5.384 3.769 10.297 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -4.505 2.594 12.376 1.00 0.00 H new ATOM 155 N TYR A 517 0.933 2.257 7.455 1.00 0.00 N ATOM 156 CA TYR A 517 2.213 2.867 7.794 1.00 0.00 C ATOM 157 C TYR A 517 2.295 4.294 7.252 1.00 0.00 C ATOM 158 O TYR A 517 3.037 5.124 7.777 1.00 0.00 O ATOM 159 CB TYR A 517 3.386 2.009 7.274 1.00 0.00 C ATOM 160 CG TYR A 517 3.757 2.244 5.822 1.00 0.00 C ATOM 161 CD1 TYR A 517 4.212 3.485 5.390 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.649 1.225 4.882 1.00 0.00 C ATOM 163 CE1 TYR A 517 4.545 3.705 4.073 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.981 1.439 3.560 1.00 0.00 C ATOM 165 CZ TYR A 517 4.427 2.681 3.160 1.00 0.00 C ATOM 166 OH TYR A 517 4.761 2.897 1.845 1.00 0.00 O ATOM 0 H TYR A 517 0.968 1.592 6.682 1.00 0.00 H new ATOM 0 HA TYR A 517 2.289 2.915 8.880 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.262 2.204 7.893 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.132 0.957 7.403 1.00 0.00 H new ATOM 0 HD1 TYR A 517 4.306 4.292 6.102 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.300 0.251 5.192 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.897 4.676 3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 517 3.892 0.637 2.842 1.00 0.00 H new ATOM 0 HH TYR A 517 4.446 2.146 1.300 1.00 0.00 H new ATOM 176 N TRP A 518 1.530 4.570 6.200 1.00 0.00 N ATOM 177 CA TRP A 518 1.513 5.882 5.586 1.00 0.00 C ATOM 178 C TRP A 518 0.177 6.560 5.817 1.00 0.00 C ATOM 179 O TRP A 518 -0.880 5.939 5.707 1.00 0.00 O ATOM 180 CB TRP A 518 1.789 5.781 4.088 1.00 0.00 C ATOM 181 CG TRP A 518 2.492 6.982 3.537 1.00 0.00 C ATOM 182 CD1 TRP A 518 2.002 7.864 2.620 1.00 0.00 C ATOM 183 CD2 TRP A 518 3.810 7.436 3.866 1.00 0.00 C ATOM 184 NE1 TRP A 518 2.934 8.838 2.355 1.00 0.00 N ATOM 185 CE2 TRP A 518 4.053 8.597 3.109 1.00 0.00 C ATOM 186 CE3 TRP A 518 4.807 6.972 4.728 1.00 0.00 C ATOM 187 CZ2 TRP A 518 5.252 9.300 3.188 1.00 0.00 C ATOM 188 CZ3 TRP A 518 5.997 7.671 4.806 1.00 0.00 C ATOM 189 CH2 TRP A 518 6.212 8.824 4.040 1.00 0.00 C ATOM 0 H TRP A 518 0.911 3.892 5.756 1.00 0.00 H new ATOM 0 HA TRP A 518 2.298 6.480 6.048 1.00 0.00 H new ATOM 0 HB2 TRP A 518 2.393 4.894 3.895 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.845 5.646 3.559 1.00 0.00 H new ATOM 0 HD1 TRP A 518 1.023 7.805 2.168 1.00 0.00 H new ATOM 0 HE1 TRP A 518 2.813 9.614 1.704 1.00 0.00 H new ATOM 0 HE3 TRP A 518 4.651 6.084 5.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 5.419 10.189 2.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 6.775 7.322 5.469 1.00 0.00 H new ATOM 0 HH2 TRP A 518 7.153 9.347 4.123 1.00 0.00 H new ATOM 200 N THR A 519 0.255 7.839 6.138 1.00 0.00 N ATOM 201 CA THR A 519 -0.913 8.681 6.400 1.00 0.00 C ATOM 202 C THR A 519 -2.198 8.104 5.802 1.00 0.00 C ATOM 203 O THR A 519 -3.186 7.912 6.511 1.00 0.00 O ATOM 204 CB THR A 519 -0.664 10.079 5.841 1.00 0.00 C ATOM 205 OG1 THR A 519 -1.860 10.838 5.828 1.00 0.00 O ATOM 206 CG2 THR A 519 -0.109 10.067 4.432 1.00 0.00 C ATOM 0 H THR A 519 1.142 8.335 6.227 1.00 0.00 H new ATOM 0 HA THR A 519 -1.053 8.723 7.480 1.00 0.00 H new ATOM 0 HB THR A 519 0.077 10.527 6.503 1.00 0.00 H new ATOM 0 HG1 THR A 519 -1.677 11.731 5.467 1.00 0.00 H new ATOM 0 HG21 THR A 519 0.046 11.091 4.093 1.00 0.00 H new ATOM 0 HG22 THR A 519 0.841 9.533 4.420 1.00 0.00 H new ATOM 0 HG23 THR A 519 -0.814 9.567 3.767 1.00 0.00 H new ATOM 214 N THR A 520 -2.176 7.822 4.500 1.00 0.00 N ATOM 215 CA THR A 520 -3.346 7.263 3.822 1.00 0.00 C ATOM 216 C THR A 520 -3.093 7.069 2.326 1.00 0.00 C ATOM 217 O THR A 520 -3.387 6.011 1.771 1.00 0.00 O ATOM 218 CB THR A 520 -4.575 8.162 4.029 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.768 7.409 3.912 1.00 0.00 O ATOM 220 CG2 THR A 520 -4.666 9.314 3.046 1.00 0.00 C ATOM 0 H THR A 520 -1.367 7.970 3.897 1.00 0.00 H new ATOM 0 HA THR A 520 -3.538 6.285 4.264 1.00 0.00 H new ATOM 0 HB THR A 520 -4.456 8.576 5.030 1.00 0.00 H new ATOM 0 HG1 THR A 520 -6.540 7.997 4.048 1.00 0.00 H new ATOM 0 HG21 THR A 520 -5.559 9.902 3.256 1.00 0.00 H new ATOM 0 HG22 THR A 520 -3.784 9.946 3.144 1.00 0.00 H new ATOM 0 HG23 THR A 520 -4.721 8.922 2.030 1.00 0.00 H new ATOM 228 N GLN A 521 -2.568 8.106 1.676 1.00 0.00 N ATOM 229 CA GLN A 521 -2.300 8.061 0.240 1.00 0.00 C ATOM 230 C GLN A 521 -1.639 6.753 -0.170 1.00 0.00 C ATOM 231 O GLN A 521 -0.975 6.098 0.632 1.00 0.00 O ATOM 232 CB GLN A 521 -1.417 9.235 -0.181 1.00 0.00 C ATOM 233 CG GLN A 521 -0.100 9.310 0.572 1.00 0.00 C ATOM 234 CD GLN A 521 0.747 10.493 0.148 1.00 0.00 C ATOM 235 OE1 GLN A 521 1.454 10.437 -0.858 1.00 0.00 O ATOM 236 NE2 GLN A 521 0.681 11.575 0.917 1.00 0.00 N ATOM 0 H GLN A 521 -2.319 8.989 2.122 1.00 0.00 H new ATOM 0 HA GLN A 521 -3.262 8.131 -0.268 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -1.211 9.158 -1.249 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -1.966 10.164 -0.028 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -0.300 9.376 1.641 1.00 0.00 H new ATOM 0 HG3 GLN A 521 0.460 8.389 0.409 1.00 0.00 H new ATOM 0 HE21 GLN A 521 0.082 11.578 1.742 1.00 0.00 H new ATOM 0 HE22 GLN A 521 1.230 12.402 0.682 1.00 0.00 H new ATOM 245 N ASP A 522 -1.833 6.382 -1.431 1.00 0.00 N ATOM 246 CA ASP A 522 -1.267 5.153 -1.971 1.00 0.00 C ATOM 247 C ASP A 522 0.227 5.055 -1.677 1.00 0.00 C ATOM 248 O ASP A 522 1.057 5.529 -2.452 1.00 0.00 O ATOM 249 CB ASP A 522 -1.507 5.078 -3.480 1.00 0.00 C ATOM 250 CG ASP A 522 -1.182 6.381 -4.185 1.00 0.00 C ATOM 251 OD1 ASP A 522 -1.902 7.375 -3.955 1.00 0.00 O ATOM 252 OD2 ASP A 522 -0.208 6.407 -4.965 1.00 0.00 O ATOM 0 H ASP A 522 -2.382 6.920 -2.102 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.765 4.314 -1.485 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -0.898 4.278 -3.902 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -2.549 4.818 -3.666 1.00 0.00 H new ATOM 257 N GLU A 523 0.558 4.430 -0.553 1.00 0.00 N ATOM 258 CA GLU A 523 1.948 4.261 -0.152 1.00 0.00 C ATOM 259 C GLU A 523 2.494 2.941 -0.674 1.00 0.00 C ATOM 260 O GLU A 523 2.854 2.047 0.092 1.00 0.00 O ATOM 261 CB GLU A 523 2.063 4.314 1.364 1.00 0.00 C ATOM 262 CG GLU A 523 1.325 3.190 2.075 1.00 0.00 C ATOM 263 CD GLU A 523 -0.018 3.630 2.623 1.00 0.00 C ATOM 264 OE1 GLU A 523 -0.928 3.907 1.814 1.00 0.00 O ATOM 265 OE2 GLU A 523 -0.160 3.697 3.862 1.00 0.00 O ATOM 0 H GLU A 523 -0.119 4.032 0.097 1.00 0.00 H new ATOM 0 HA GLU A 523 2.536 5.073 -0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 523 3.117 4.276 1.641 1.00 0.00 H new ATOM 0 HB3 GLU A 523 1.675 5.270 1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 523 1.177 2.362 1.382 1.00 0.00 H new ATOM 0 HG3 GLU A 523 1.942 2.815 2.892 1.00 0.00 H new ATOM 272 N GLY A 524 2.528 2.826 -1.989 1.00 0.00 N ATOM 273 CA GLY A 524 2.997 1.613 -2.623 1.00 0.00 C ATOM 274 C GLY A 524 1.892 0.945 -3.412 1.00 0.00 C ATOM 275 O GLY A 524 2.078 -0.138 -3.964 1.00 0.00 O ATOM 0 H GLY A 524 2.236 3.558 -2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.831 1.845 -3.285 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.373 0.926 -1.865 1.00 0.00 H new ATOM 279 N ALA A 525 0.734 1.604 -3.455 1.00 0.00 N ATOM 280 CA ALA A 525 -0.427 1.092 -4.172 1.00 0.00 C ATOM 281 C ALA A 525 -0.195 1.083 -5.684 1.00 0.00 C ATOM 282 O ALA A 525 -0.943 1.705 -6.439 1.00 0.00 O ATOM 283 CB ALA A 525 -1.653 1.929 -3.833 1.00 0.00 C ATOM 0 H ALA A 525 0.578 2.501 -2.996 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.592 0.062 -3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.518 1.542 -4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.842 1.880 -2.761 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.478 2.965 -4.124 1.00 0.00 H new ATOM 289 N ALA A 526 0.843 0.376 -6.117 1.00 0.00 N ATOM 290 CA ALA A 526 1.175 0.285 -7.531 1.00 0.00 C ATOM 291 C ALA A 526 1.413 1.658 -8.131 1.00 0.00 C ATOM 292 O ALA A 526 0.525 2.253 -8.741 1.00 0.00 O ATOM 293 CB ALA A 526 0.085 -0.448 -8.293 1.00 0.00 C ATOM 0 H ALA A 526 1.471 -0.144 -5.504 1.00 0.00 H new ATOM 0 HA ALA A 526 2.101 -0.284 -7.618 1.00 0.00 H new ATOM 0 HB1 ALA A 526 0.354 -0.505 -9.348 1.00 0.00 H new ATOM 0 HB2 ALA A 526 -0.025 -1.456 -7.892 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -0.857 0.089 -8.187 1.00 0.00 H new ATOM 299 N ILE A 527 2.622 2.155 -7.934 1.00 0.00 N ATOM 300 CA ILE A 527 3.007 3.456 -8.426 1.00 0.00 C ATOM 301 C ILE A 527 4.504 3.674 -8.233 1.00 0.00 C ATOM 302 O ILE A 527 5.219 4.015 -9.175 1.00 0.00 O ATOM 303 CB ILE A 527 2.213 4.543 -7.696 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.684 5.943 -8.098 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.319 4.337 -6.199 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.644 7.019 -7.869 1.00 0.00 C ATOM 0 H ILE A 527 3.360 1.665 -7.428 1.00 0.00 H new ATOM 0 HA ILE A 527 2.785 3.511 -9.492 1.00 0.00 H new ATOM 0 HB ILE A 527 1.166 4.463 -7.987 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.583 6.191 -7.533 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.962 5.936 -9.152 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.752 5.113 -5.684 1.00 0.00 H new ATOM 0 HG22 ILE A 527 1.916 3.359 -5.937 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.365 4.391 -5.897 1.00 0.00 H new ATOM 0 HD11 ILE A 527 2.046 7.985 -8.176 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.753 6.794 -8.455 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.384 7.054 -6.811 1.00 0.00 H new ATOM 318 N GLY A 528 4.972 3.454 -7.007 1.00 0.00 N ATOM 319 CA GLY A 528 6.385 3.608 -6.703 1.00 0.00 C ATOM 320 C GLY A 528 6.911 5.029 -6.883 1.00 0.00 C ATOM 321 O GLY A 528 7.965 5.366 -6.346 1.00 0.00 O ATOM 0 H GLY A 528 4.395 3.171 -6.215 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.560 3.295 -5.674 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.958 2.936 -7.342 1.00 0.00 H new ATOM 325 N ALA A 529 6.186 5.863 -7.634 1.00 0.00 N ATOM 326 CA ALA A 529 6.598 7.247 -7.874 1.00 0.00 C ATOM 327 C ALA A 529 8.098 7.344 -8.143 1.00 0.00 C ATOM 328 O ALA A 529 8.743 8.324 -7.768 1.00 0.00 O ATOM 329 CB ALA A 529 6.213 8.117 -6.689 1.00 0.00 C ATOM 0 H ALA A 529 5.310 5.602 -8.086 1.00 0.00 H new ATOM 0 HA ALA A 529 6.080 7.606 -8.763 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.523 9.145 -6.876 1.00 0.00 H new ATOM 0 HB2 ALA A 529 5.133 8.084 -6.549 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.707 7.747 -5.790 1.00 0.00 H new ATOM 335 N ALA A 530 8.646 6.314 -8.786 1.00 0.00 N ATOM 336 CA ALA A 530 10.069 6.257 -9.104 1.00 0.00 C ATOM 337 C ALA A 530 10.441 4.843 -9.518 1.00 0.00 C ATOM 338 O ALA A 530 11.356 4.248 -8.955 1.00 0.00 O ATOM 339 CB ALA A 530 10.909 6.688 -7.904 1.00 0.00 C ATOM 0 H ALA A 530 8.118 5.500 -9.099 1.00 0.00 H new ATOM 0 HA ALA A 530 10.272 6.942 -9.927 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.967 6.638 -8.163 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.651 7.710 -7.628 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.710 6.024 -7.063 1.00 0.00 H new ATOM 345 N TRP A 531 9.696 4.303 -10.487 1.00 0.00 N ATOM 346 CA TRP A 531 9.904 2.938 -10.978 1.00 0.00 C ATOM 347 C TRP A 531 10.484 2.064 -9.900 1.00 0.00 C ATOM 348 O TRP A 531 11.427 1.302 -10.118 1.00 0.00 O ATOM 349 CB TRP A 531 10.804 2.913 -12.203 1.00 0.00 C ATOM 350 CG TRP A 531 11.919 3.914 -12.162 1.00 0.00 C ATOM 351 CD1 TRP A 531 12.816 4.100 -11.152 1.00 0.00 C ATOM 352 CD2 TRP A 531 12.258 4.862 -13.180 1.00 0.00 C ATOM 353 NE1 TRP A 531 13.692 5.107 -11.476 1.00 0.00 N ATOM 354 CE2 TRP A 531 13.371 5.591 -12.718 1.00 0.00 C ATOM 355 CE3 TRP A 531 11.730 5.165 -14.439 1.00 0.00 C ATOM 356 CZ2 TRP A 531 13.963 6.603 -13.470 1.00 0.00 C ATOM 357 CZ3 TRP A 531 12.319 6.170 -15.183 1.00 0.00 C ATOM 358 CH2 TRP A 531 13.425 6.878 -14.697 1.00 0.00 C ATOM 0 H TRP A 531 8.935 4.798 -10.952 1.00 0.00 H new ATOM 0 HA TRP A 531 8.928 2.548 -11.265 1.00 0.00 H new ATOM 0 HB2 TRP A 531 11.229 1.915 -12.308 1.00 0.00 H new ATOM 0 HB3 TRP A 531 10.198 3.096 -13.090 1.00 0.00 H new ATOM 0 HD1 TRP A 531 12.835 3.537 -10.231 1.00 0.00 H new ATOM 0 HE1 TRP A 531 14.456 5.440 -10.889 1.00 0.00 H new ATOM 0 HE3 TRP A 531 10.878 4.624 -14.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 14.816 7.151 -13.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 11.919 6.413 -16.156 1.00 0.00 H new ATOM 0 HH2 TRP A 531 13.862 7.657 -15.304 1.00 0.00 H new ATOM 369 N ILE A 532 9.917 2.205 -8.728 1.00 0.00 N ATOM 370 CA ILE A 532 10.357 1.472 -7.589 1.00 0.00 C ATOM 371 C ILE A 532 9.165 0.963 -6.782 1.00 0.00 C ATOM 372 O ILE A 532 9.293 0.684 -5.597 1.00 0.00 O ATOM 373 CB ILE A 532 11.220 2.397 -6.737 1.00 0.00 C ATOM 374 CG1 ILE A 532 11.938 1.625 -5.627 1.00 0.00 C ATOM 375 CG2 ILE A 532 10.348 3.511 -6.186 1.00 0.00 C ATOM 376 CD1 ILE A 532 12.833 2.492 -4.771 1.00 0.00 C ATOM 0 H ILE A 532 9.136 2.835 -8.546 1.00 0.00 H new ATOM 0 HA ILE A 532 10.934 0.604 -7.906 1.00 0.00 H new ATOM 0 HB ILE A 532 12.003 2.837 -7.355 1.00 0.00 H new ATOM 0 HG12 ILE A 532 11.195 1.144 -4.991 1.00 0.00 H new ATOM 0 HG13 ILE A 532 12.535 0.831 -6.075 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.954 4.179 -5.575 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.910 4.072 -7.011 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.553 3.083 -5.576 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.309 1.879 -4.006 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.599 2.953 -5.395 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.237 3.270 -4.294 1.00 0.00 H new ATOM 388 N PRO A 533 7.979 0.814 -7.409 1.00 0.00 N ATOM 389 CA PRO A 533 6.806 0.315 -6.702 1.00 0.00 C ATOM 390 C PRO A 533 7.023 -1.124 -6.267 1.00 0.00 C ATOM 391 O PRO A 533 6.337 -1.645 -5.388 1.00 0.00 O ATOM 392 CB PRO A 533 5.683 0.402 -7.737 1.00 0.00 C ATOM 393 CG PRO A 533 6.373 0.409 -9.053 1.00 0.00 C ATOM 394 CD PRO A 533 7.692 1.082 -8.830 1.00 0.00 C ATOM 0 HA PRO A 533 6.585 0.882 -5.797 1.00 0.00 H new ATOM 0 HB2 PRO A 533 5.002 -0.445 -7.653 1.00 0.00 H new ATOM 0 HB3 PRO A 533 5.088 1.305 -7.599 1.00 0.00 H new ATOM 0 HG2 PRO A 533 6.512 -0.606 -9.425 1.00 0.00 H new ATOM 0 HG3 PRO A 533 5.784 0.944 -9.798 1.00 0.00 H new ATOM 0 HD2 PRO A 533 8.466 0.674 -9.480 1.00 0.00 H new ATOM 0 HD3 PRO A 533 7.637 2.151 -9.034 1.00 0.00 H new ATOM 402 N TYR A 534 8.007 -1.749 -6.903 1.00 0.00 N ATOM 403 CA TYR A 534 8.379 -3.119 -6.624 1.00 0.00 C ATOM 404 C TYR A 534 8.791 -3.273 -5.163 1.00 0.00 C ATOM 405 O TYR A 534 8.200 -4.055 -4.419 1.00 0.00 O ATOM 406 CB TYR A 534 9.525 -3.525 -7.555 1.00 0.00 C ATOM 407 CG TYR A 534 9.183 -3.403 -9.030 1.00 0.00 C ATOM 408 CD1 TYR A 534 9.312 -2.191 -9.720 1.00 0.00 C ATOM 409 CD2 TYR A 534 8.729 -4.510 -9.737 1.00 0.00 C ATOM 410 CE1 TYR A 534 8.995 -2.101 -11.063 1.00 0.00 C ATOM 411 CE2 TYR A 534 8.412 -4.421 -11.080 1.00 0.00 C ATOM 412 CZ TYR A 534 8.547 -3.217 -11.736 1.00 0.00 C ATOM 413 OH TYR A 534 8.231 -3.128 -13.072 1.00 0.00 O ATOM 0 H TYR A 534 8.570 -1.310 -7.632 1.00 0.00 H new ATOM 0 HA TYR A 534 7.524 -3.772 -6.800 1.00 0.00 H new ATOM 0 HB2 TYR A 534 10.394 -2.904 -7.340 1.00 0.00 H new ATOM 0 HB3 TYR A 534 9.809 -4.555 -7.340 1.00 0.00 H new ATOM 0 HD1 TYR A 534 9.664 -1.315 -9.196 1.00 0.00 H new ATOM 0 HD2 TYR A 534 8.622 -5.457 -9.228 1.00 0.00 H new ATOM 0 HE1 TYR A 534 9.098 -1.160 -11.582 1.00 0.00 H new ATOM 0 HE2 TYR A 534 8.060 -5.292 -11.613 1.00 0.00 H new ATOM 0 HH TYR A 534 7.932 -4.003 -13.397 1.00 0.00 H new ATOM 423 N PHE A 535 9.805 -2.514 -4.757 1.00 0.00 N ATOM 424 CA PHE A 535 10.291 -2.560 -3.382 1.00 0.00 C ATOM 425 C PHE A 535 10.436 -1.157 -2.787 1.00 0.00 C ATOM 426 O PHE A 535 11.011 -0.988 -1.712 1.00 0.00 O ATOM 427 CB PHE A 535 11.629 -3.293 -3.318 1.00 0.00 C ATOM 428 CG PHE A 535 12.595 -2.879 -4.391 1.00 0.00 C ATOM 429 CD1 PHE A 535 13.321 -1.705 -4.273 1.00 0.00 C ATOM 430 CD2 PHE A 535 12.778 -3.665 -5.518 1.00 0.00 C ATOM 431 CE1 PHE A 535 14.211 -1.321 -5.258 1.00 0.00 C ATOM 432 CE2 PHE A 535 13.667 -3.287 -6.507 1.00 0.00 C ATOM 433 CZ PHE A 535 14.384 -2.113 -6.376 1.00 0.00 C ATOM 0 H PHE A 535 10.305 -1.861 -5.360 1.00 0.00 H new ATOM 0 HA PHE A 535 9.553 -3.101 -2.790 1.00 0.00 H new ATOM 0 HB2 PHE A 535 12.084 -3.116 -2.343 1.00 0.00 H new ATOM 0 HB3 PHE A 535 11.450 -4.365 -3.396 1.00 0.00 H new ATOM 0 HD1 PHE A 535 13.190 -1.082 -3.400 1.00 0.00 H new ATOM 0 HD2 PHE A 535 12.220 -4.583 -5.625 1.00 0.00 H new ATOM 0 HE1 PHE A 535 14.770 -0.403 -5.154 1.00 0.00 H new ATOM 0 HE2 PHE A 535 13.801 -3.908 -7.380 1.00 0.00 H new ATOM 0 HZ PHE A 535 15.079 -1.815 -7.147 1.00 0.00 H new ATOM 443 N GLY A 536 9.914 -0.155 -3.488 1.00 0.00 N ATOM 444 CA GLY A 536 9.996 1.216 -3.011 1.00 0.00 C ATOM 445 C GLY A 536 9.324 1.393 -1.667 1.00 0.00 C ATOM 446 O GLY A 536 9.846 0.949 -0.653 1.00 0.00 O ATOM 0 H GLY A 536 9.434 -0.268 -4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 536 11.043 1.510 -2.934 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.531 1.881 -3.739 1.00 0.00 H new ATOM 450 N PRO A 537 8.129 2.000 -1.634 1.00 0.00 N ATOM 451 CA PRO A 537 7.363 2.191 -0.400 1.00 0.00 C ATOM 452 C PRO A 537 6.564 0.940 -0.080 1.00 0.00 C ATOM 453 O PRO A 537 5.487 0.995 0.513 1.00 0.00 O ATOM 454 CB PRO A 537 6.429 3.322 -0.792 1.00 0.00 C ATOM 455 CG PRO A 537 6.093 2.971 -2.193 1.00 0.00 C ATOM 456 CD PRO A 537 7.385 2.499 -2.801 1.00 0.00 C ATOM 0 HA PRO A 537 7.974 2.398 0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.544 3.359 -0.157 1.00 0.00 H new ATOM 0 HB3 PRO A 537 6.914 4.295 -0.720 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.331 2.192 -2.232 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.696 3.832 -2.731 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.222 1.716 -3.542 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.915 3.308 -3.304 1.00 0.00 H new ATOM 464 N ALA A 538 7.114 -0.182 -0.499 1.00 0.00 N ATOM 465 CA ALA A 538 6.510 -1.472 -0.307 1.00 0.00 C ATOM 466 C ALA A 538 7.526 -2.395 0.326 1.00 0.00 C ATOM 467 O ALA A 538 7.180 -3.406 0.936 1.00 0.00 O ATOM 468 CB ALA A 538 6.047 -2.031 -1.641 1.00 0.00 C ATOM 0 H ALA A 538 8.008 -0.217 -0.990 1.00 0.00 H new ATOM 0 HA ALA A 538 5.642 -1.383 0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 538 5.590 -3.009 -1.487 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.316 -1.355 -2.085 1.00 0.00 H new ATOM 0 HB3 ALA A 538 6.902 -2.131 -2.310 1.00 0.00 H new ATOM 474 N ALA A 539 8.797 -2.031 0.164 1.00 0.00 N ATOM 475 CA ALA A 539 9.879 -2.821 0.717 1.00 0.00 C ATOM 476 C ALA A 539 11.128 -1.991 1.025 1.00 0.00 C ATOM 477 O ALA A 539 12.180 -2.554 1.325 1.00 0.00 O ATOM 478 CB ALA A 539 10.220 -3.967 -0.214 1.00 0.00 C ATOM 0 H ALA A 539 9.095 -1.198 -0.344 1.00 0.00 H new ATOM 0 HA ALA A 539 9.526 -3.218 1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.034 -4.553 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 539 9.345 -4.603 -0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 539 10.527 -3.571 -1.182 1.00 0.00 H new ATOM 484 N GLU A 540 11.017 -0.661 0.984 1.00 0.00 N ATOM 485 CA GLU A 540 12.159 0.199 1.304 1.00 0.00 C ATOM 486 C GLU A 540 12.387 0.175 2.806 1.00 0.00 C ATOM 487 O GLU A 540 12.275 1.193 3.489 1.00 0.00 O ATOM 488 CB GLU A 540 11.919 1.634 0.848 1.00 0.00 C ATOM 489 CG GLU A 540 10.685 2.274 1.465 1.00 0.00 C ATOM 490 CD GLU A 540 10.227 3.503 0.706 1.00 0.00 C ATOM 491 OE1 GLU A 540 10.601 3.645 -0.477 1.00 0.00 O ATOM 492 OE2 GLU A 540 9.493 4.325 1.295 1.00 0.00 O ATOM 0 H GLU A 540 10.162 -0.162 0.737 1.00 0.00 H new ATOM 0 HA GLU A 540 13.036 -0.178 0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 540 12.793 2.236 1.098 1.00 0.00 H new ATOM 0 HB3 GLU A 540 11.821 1.649 -0.237 1.00 0.00 H new ATOM 0 HG2 GLU A 540 9.876 1.544 1.491 1.00 0.00 H new ATOM 0 HG3 GLU A 540 10.900 2.548 2.498 1.00 0.00 H new ATOM 499 N GLY A 541 12.646 -1.014 3.314 1.00 0.00 N ATOM 500 CA GLY A 541 12.817 -1.196 4.737 1.00 0.00 C ATOM 501 C GLY A 541 11.541 -1.747 5.340 1.00 0.00 C ATOM 502 O GLY A 541 11.528 -2.246 6.465 1.00 0.00 O ATOM 0 H GLY A 541 12.742 -1.866 2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 541 13.645 -1.878 4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.071 -0.246 5.207 1.00 0.00 H new ATOM 506 N ILE A 542 10.464 -1.657 4.557 1.00 0.00 N ATOM 507 CA ILE A 542 9.157 -2.140 4.956 1.00 0.00 C ATOM 508 C ILE A 542 9.155 -3.665 5.074 1.00 0.00 C ATOM 509 O ILE A 542 8.695 -4.219 6.071 1.00 0.00 O ATOM 510 CB ILE A 542 8.085 -1.681 3.940 1.00 0.00 C ATOM 511 CG1 ILE A 542 7.408 -0.417 4.445 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.050 -2.762 3.692 1.00 0.00 C ATOM 513 CD1 ILE A 542 6.730 0.364 3.348 1.00 0.00 C ATOM 0 H ILE A 542 10.483 -1.243 3.625 1.00 0.00 H new ATOM 0 HA ILE A 542 8.920 -1.720 5.934 1.00 0.00 H new ATOM 0 HB ILE A 542 8.584 -1.477 2.992 1.00 0.00 H new ATOM 0 HG12 ILE A 542 6.671 -0.683 5.203 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.150 0.217 4.930 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.314 -2.403 2.973 1.00 0.00 H new ATOM 0 HG22 ILE A 542 7.540 -3.651 3.296 1.00 0.00 H new ATOM 0 HG23 ILE A 542 6.551 -3.010 4.629 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.265 1.255 3.770 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.468 0.659 2.602 1.00 0.00 H new ATOM 0 HD13 ILE A 542 5.966 -0.256 2.878 1.00 0.00 H new ATOM 525 N TYR A 543 9.672 -4.334 4.044 1.00 0.00 N ATOM 526 CA TYR A 543 9.732 -5.794 4.025 1.00 0.00 C ATOM 527 C TYR A 543 10.233 -6.335 5.358 1.00 0.00 C ATOM 528 O TYR A 543 9.782 -7.380 5.827 1.00 0.00 O ATOM 529 CB TYR A 543 10.633 -6.280 2.891 1.00 0.00 C ATOM 530 CG TYR A 543 12.099 -6.005 3.123 1.00 0.00 C ATOM 531 CD1 TYR A 543 12.553 -4.711 3.319 1.00 0.00 C ATOM 532 CD2 TYR A 543 13.024 -7.038 3.148 1.00 0.00 C ATOM 533 CE1 TYR A 543 13.893 -4.449 3.532 1.00 0.00 C ATOM 534 CE2 TYR A 543 14.366 -6.789 3.361 1.00 0.00 C ATOM 535 CZ TYR A 543 14.796 -5.492 3.552 1.00 0.00 C ATOM 536 OH TYR A 543 16.132 -5.237 3.764 1.00 0.00 O ATOM 0 H TYR A 543 10.056 -3.887 3.211 1.00 0.00 H new ATOM 0 HA TYR A 543 8.722 -6.169 3.857 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.490 -7.352 2.759 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.325 -5.800 1.962 1.00 0.00 H new ATOM 0 HD1 TYR A 543 11.848 -3.893 3.305 1.00 0.00 H new ATOM 0 HD2 TYR A 543 12.690 -8.054 2.998 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.231 -3.434 3.682 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.074 -7.604 3.378 1.00 0.00 H new ATOM 0 HH TYR A 543 16.632 -6.080 3.749 1.00 0.00 H new ATOM 546 N ALA A 544 11.160 -5.604 5.971 1.00 0.00 N ATOM 547 CA ALA A 544 11.716 -5.994 7.260 1.00 0.00 C ATOM 548 C ALA A 544 10.601 -6.335 8.234 1.00 0.00 C ATOM 549 O ALA A 544 10.695 -7.287 9.008 1.00 0.00 O ATOM 550 CB ALA A 544 12.563 -4.870 7.818 1.00 0.00 C ATOM 0 H ALA A 544 11.542 -4.737 5.593 1.00 0.00 H new ATOM 0 HA ALA A 544 12.340 -6.876 7.120 1.00 0.00 H new ATOM 0 HB1 ALA A 544 12.975 -5.169 8.782 1.00 0.00 H new ATOM 0 HB2 ALA A 544 13.377 -4.651 7.127 1.00 0.00 H new ATOM 0 HB3 ALA A 544 11.947 -3.980 7.947 1.00 0.00 H new ATOM 556 N GLU A 545 9.535 -5.548 8.165 1.00 0.00 N ATOM 557 CA GLU A 545 8.371 -5.754 9.013 1.00 0.00 C ATOM 558 C GLU A 545 7.757 -7.095 8.682 1.00 0.00 C ATOM 559 O GLU A 545 7.660 -7.989 9.521 1.00 0.00 O ATOM 560 CB GLU A 545 7.331 -4.653 8.775 1.00 0.00 C ATOM 561 CG GLU A 545 7.931 -3.285 8.517 1.00 0.00 C ATOM 562 CD GLU A 545 7.500 -2.249 9.537 1.00 0.00 C ATOM 563 OE1 GLU A 545 6.467 -2.464 10.205 1.00 0.00 O ATOM 564 OE2 GLU A 545 8.197 -1.220 9.667 1.00 0.00 O ATOM 0 H GLU A 545 9.454 -4.757 7.526 1.00 0.00 H new ATOM 0 HA GLU A 545 8.681 -5.724 10.057 1.00 0.00 H new ATOM 0 HB2 GLU A 545 6.709 -4.932 7.924 1.00 0.00 H new ATOM 0 HB3 GLU A 545 6.675 -4.593 9.643 1.00 0.00 H new ATOM 0 HG2 GLU A 545 9.018 -3.364 8.524 1.00 0.00 H new ATOM 0 HG3 GLU A 545 7.642 -2.949 7.521 1.00 0.00 H new ATOM 571 N GLY A 546 7.362 -7.212 7.428 1.00 0.00 N ATOM 572 CA GLY A 546 6.770 -8.432 6.935 1.00 0.00 C ATOM 573 C GLY A 546 5.631 -8.947 7.801 1.00 0.00 C ATOM 574 O GLY A 546 5.290 -10.128 7.743 1.00 0.00 O ATOM 0 H GLY A 546 7.443 -6.470 6.733 1.00 0.00 H new ATOM 0 HA2 GLY A 546 6.400 -8.264 5.924 1.00 0.00 H new ATOM 0 HA3 GLY A 546 7.541 -9.200 6.869 1.00 0.00 H new ATOM 578 N LEU A 547 5.045 -8.066 8.606 1.00 0.00 N ATOM 579 CA LEU A 547 3.942 -8.449 9.484 1.00 0.00 C ATOM 580 C LEU A 547 2.642 -7.770 9.059 1.00 0.00 C ATOM 581 O LEU A 547 1.550 -8.238 9.383 1.00 0.00 O ATOM 582 CB LEU A 547 4.269 -8.095 10.937 1.00 0.00 C ATOM 583 CG LEU A 547 5.093 -6.820 11.128 1.00 0.00 C ATOM 584 CD1 LEU A 547 4.389 -5.632 10.495 1.00 0.00 C ATOM 585 CD2 LEU A 547 5.346 -6.568 12.606 1.00 0.00 C ATOM 0 H LEU A 547 5.314 -7.084 8.669 1.00 0.00 H new ATOM 0 HA LEU A 547 3.807 -9.528 9.404 1.00 0.00 H new ATOM 0 HB2 LEU A 547 3.334 -7.990 11.488 1.00 0.00 H new ATOM 0 HB3 LEU A 547 4.810 -8.929 11.384 1.00 0.00 H new ATOM 0 HG LEU A 547 6.055 -6.952 10.632 1.00 0.00 H new ATOM 0 HD11 LEU A 547 4.989 -4.734 10.640 1.00 0.00 H new ATOM 0 HD12 LEU A 547 4.259 -5.813 9.428 1.00 0.00 H new ATOM 0 HD13 LEU A 547 3.413 -5.496 10.962 1.00 0.00 H new ATOM 0 HD21 LEU A 547 5.933 -5.657 12.725 1.00 0.00 H new ATOM 0 HD22 LEU A 547 4.394 -6.456 13.124 1.00 0.00 H new ATOM 0 HD23 LEU A 547 5.893 -7.410 13.030 1.00 0.00 H new ATOM 597 N MET A 548 2.770 -6.669 8.328 1.00 0.00 N ATOM 598 CA MET A 548 1.614 -5.920 7.849 1.00 0.00 C ATOM 599 C MET A 548 2.061 -4.731 7.004 1.00 0.00 C ATOM 600 O MET A 548 1.369 -4.324 6.071 1.00 0.00 O ATOM 601 CB MET A 548 0.751 -5.442 9.021 1.00 0.00 C ATOM 602 CG MET A 548 1.429 -4.407 9.907 1.00 0.00 C ATOM 603 SD MET A 548 0.435 -2.918 10.130 1.00 0.00 S ATOM 604 CE MET A 548 0.910 -2.438 11.788 1.00 0.00 C ATOM 0 H MET A 548 3.669 -6.273 8.053 1.00 0.00 H new ATOM 0 HA MET A 548 1.013 -6.585 7.228 1.00 0.00 H new ATOM 0 HB2 MET A 548 -0.174 -5.020 8.629 1.00 0.00 H new ATOM 0 HB3 MET A 548 0.475 -6.303 9.631 1.00 0.00 H new ATOM 0 HG2 MET A 548 1.636 -4.849 10.881 1.00 0.00 H new ATOM 0 HG3 MET A 548 2.390 -4.135 9.470 1.00 0.00 H new ATOM 0 HE1 MET A 548 0.377 -1.530 12.071 1.00 0.00 H new ATOM 0 HE2 MET A 548 0.659 -3.238 12.484 1.00 0.00 H new ATOM 0 HE3 MET A 548 1.984 -2.254 11.820 1.00 0.00 H new ATOM 614 N HIS A 549 3.227 -4.181 7.335 1.00 0.00 N ATOM 615 CA HIS A 549 3.768 -3.045 6.605 1.00 0.00 C ATOM 616 C HIS A 549 4.190 -3.453 5.195 1.00 0.00 C ATOM 617 O HIS A 549 4.256 -2.620 4.291 1.00 0.00 O ATOM 618 CB HIS A 549 4.953 -2.446 7.358 1.00 0.00 C ATOM 619 CG HIS A 549 4.534 -1.372 8.302 1.00 0.00 C ATOM 620 ND1 HIS A 549 5.236 -0.388 8.913 1.00 0.00 N flip ATOM 621 CD2 HIS A 549 3.229 -1.218 8.708 1.00 0.00 C flip ATOM 622 CE1 HIS A 549 4.345 0.335 9.667 1.00 0.00 C flip ATOM 623 NE2 HIS A 549 3.140 -0.189 9.521 1.00 0.00 N flip ATOM 0 H HIS A 549 3.813 -4.506 8.104 1.00 0.00 H new ATOM 0 HA HIS A 549 2.985 -2.291 6.522 1.00 0.00 H new ATOM 0 HB2 HIS A 549 5.466 -3.233 7.910 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.668 -2.040 6.643 1.00 0.00 H new ATOM 0 HD2 HIS A 549 2.404 -1.846 8.405 1.00 0.00 H new ATOM 0 HE1 HIS A 549 4.588 1.191 10.279 1.00 0.00 H new ATOM 0 HE2 HIS A 549 2.286 0.148 9.964 1.00 0.00 H new ATOM 632 N ASN A 550 4.469 -4.745 5.015 1.00 0.00 N ATOM 633 CA ASN A 550 4.879 -5.269 3.716 1.00 0.00 C ATOM 634 C ASN A 550 3.794 -5.051 2.660 1.00 0.00 C ATOM 635 O ASN A 550 4.043 -5.188 1.462 1.00 0.00 O ATOM 636 CB ASN A 550 5.208 -6.759 3.826 1.00 0.00 C ATOM 637 CG ASN A 550 5.717 -7.337 2.520 1.00 0.00 C ATOM 638 OD1 ASN A 550 5.175 -8.317 2.010 1.00 0.00 O ATOM 639 ND2 ASN A 550 6.764 -6.732 1.972 1.00 0.00 N ATOM 0 H ASN A 550 4.418 -5.446 5.754 1.00 0.00 H new ATOM 0 HA ASN A 550 5.771 -4.726 3.404 1.00 0.00 H new ATOM 0 HB2 ASN A 550 5.959 -6.906 4.602 1.00 0.00 H new ATOM 0 HB3 ASN A 550 4.316 -7.303 4.138 1.00 0.00 H new ATOM 0 HD21 ASN A 550 7.150 -7.077 1.093 1.00 0.00 H new ATOM 0 HD22 ASN A 550 7.182 -5.922 2.430 1.00 0.00 H new ATOM 646 N GLN A 551 2.591 -4.718 3.121 1.00 0.00 N ATOM 647 CA GLN A 551 1.445 -4.475 2.247 1.00 0.00 C ATOM 648 C GLN A 551 1.800 -3.578 1.059 1.00 0.00 C ATOM 649 O GLN A 551 2.939 -3.136 0.911 1.00 0.00 O ATOM 650 CB GLN A 551 0.338 -3.813 3.058 1.00 0.00 C ATOM 651 CG GLN A 551 0.830 -2.612 3.850 1.00 0.00 C ATOM 652 CD GLN A 551 0.835 -1.338 3.029 1.00 0.00 C ATOM 653 OE1 GLN A 551 -0.130 -1.033 2.329 1.00 0.00 O ATOM 654 NE2 GLN A 551 1.926 -0.586 3.112 1.00 0.00 N ATOM 0 H GLN A 551 2.382 -4.609 4.113 1.00 0.00 H new ATOM 0 HA GLN A 551 1.119 -5.436 1.849 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.460 -3.498 2.386 1.00 0.00 H new ATOM 0 HB3 GLN A 551 -0.092 -4.544 3.743 1.00 0.00 H new ATOM 0 HG2 GLN A 551 0.196 -2.474 4.726 1.00 0.00 H new ATOM 0 HG3 GLN A 551 1.838 -2.809 4.215 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.703 -0.878 3.705 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.988 0.284 2.582 1.00 0.00 H new ATOM 663 N ASP A 552 0.799 -3.306 0.225 1.00 0.00 N ATOM 664 CA ASP A 552 0.976 -2.456 -0.948 1.00 0.00 C ATOM 665 C ASP A 552 -0.127 -1.405 -1.025 1.00 0.00 C ATOM 666 O ASP A 552 0.144 -0.224 -1.243 1.00 0.00 O ATOM 667 CB ASP A 552 0.982 -3.305 -2.222 1.00 0.00 C ATOM 668 CG ASP A 552 2.386 -3.630 -2.693 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.321 -3.552 -1.869 1.00 0.00 O ATOM 670 OD2 ASP A 552 2.550 -3.962 -3.886 1.00 0.00 O ATOM 0 H ASP A 552 -0.149 -3.665 0.342 1.00 0.00 H new ATOM 0 HA ASP A 552 1.935 -1.945 -0.858 1.00 0.00 H new ATOM 0 HB2 ASP A 552 0.439 -4.232 -2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.450 -2.774 -3.012 1.00 0.00 H new ATOM 675 N GLY A 553 -1.372 -1.838 -0.839 1.00 0.00 N ATOM 676 CA GLY A 553 -2.490 -0.913 -0.887 1.00 0.00 C ATOM 677 C GLY A 553 -3.407 -1.155 -2.072 1.00 0.00 C ATOM 678 O GLY A 553 -3.823 -0.209 -2.741 1.00 0.00 O ATOM 0 H GLY A 553 -1.625 -2.809 -0.657 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -3.066 -0.999 0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -2.109 0.107 -0.931 1.00 0.00 H new