USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 549 HIS :FLIP no HD1:sc= -6.36! C(o=-6.7!,f=-6.6!) USER MOD Set 1.2: A 550 ASN :FLIP amide:sc= -0.199 F(o=-9.6,f=-6.6) USER MOD Set 2.1: A 521 GLN :FLIP amide:sc= -1.17 F(o=-7,f=-2.5) USER MOD Set 2.2: A 548 MET CE :methyl -136:sc= -1.3 (180deg=0) USER MOD Single : A 512 ASN : amide:sc= -0.0509 K(o=-0.051,f=-1) USER MOD Single : A 514 ASN : amide:sc= -0.527 K(o=-0.53,f=-1.5!) USER MOD Single : A 516 HIS : no HE2:sc= -0.78 K(o=-0.78,f=-3.2) USER MOD Single : A 517 TYR OH : rot 180:sc= 0 USER MOD Single : A 519 THR OG1 : rot -47:sc= -2.14! USER MOD Single : A 520 THR OG1 : rot 84:sc= 1.65 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 551 GLN : amide:sc= -0.823 X(o=-0.82,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 511 -12.030 -3.038 1.494 1.00 0.00 N ATOM 67 CA CYS A 511 -11.824 -3.251 2.925 1.00 0.00 C ATOM 68 C CYS A 511 -11.158 -4.600 3.201 1.00 0.00 C ATOM 69 O CYS A 511 -11.592 -5.357 4.070 1.00 0.00 O ATOM 70 CB CYS A 511 -13.159 -3.146 3.664 1.00 0.00 C ATOM 71 SG CYS A 511 -13.400 -1.567 4.543 1.00 0.00 S ATOM 0 HA CYS A 511 -11.152 -2.475 3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 511 -13.970 -3.278 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 511 -13.230 -3.964 4.381 1.00 0.00 H new ATOM 76 N ASN A 512 -10.094 -4.888 2.456 1.00 0.00 N ATOM 77 CA ASN A 512 -9.353 -6.136 2.617 1.00 0.00 C ATOM 78 C ASN A 512 -7.888 -5.848 2.941 1.00 0.00 C ATOM 79 O ASN A 512 -7.040 -5.828 2.049 1.00 0.00 O ATOM 80 CB ASN A 512 -9.451 -6.978 1.344 1.00 0.00 C ATOM 81 CG ASN A 512 -10.605 -7.960 1.384 1.00 0.00 C ATOM 82 OD1 ASN A 512 -11.563 -7.779 2.136 1.00 0.00 O ATOM 83 ND2 ASN A 512 -10.520 -9.008 0.572 1.00 0.00 N ATOM 0 H ASN A 512 -9.725 -4.271 1.732 1.00 0.00 H new ATOM 0 HA ASN A 512 -9.792 -6.694 3.444 1.00 0.00 H new ATOM 0 HB2 ASN A 512 -9.569 -6.318 0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 512 -8.519 -7.524 1.201 1.00 0.00 H new ATOM 0 HD21 ASN A 512 -11.267 -9.702 0.555 1.00 0.00 H new ATOM 0 HD22 ASN A 512 -9.708 -9.118 -0.035 1.00 0.00 H new ATOM 90 N PRO A 513 -7.575 -5.609 4.227 1.00 0.00 N ATOM 91 CA PRO A 513 -6.209 -5.308 4.671 1.00 0.00 C ATOM 92 C PRO A 513 -5.306 -6.538 4.708 1.00 0.00 C ATOM 93 O PRO A 513 -4.126 -6.440 5.045 1.00 0.00 O ATOM 94 CB PRO A 513 -6.420 -4.754 6.081 1.00 0.00 C ATOM 95 CG PRO A 513 -7.661 -5.421 6.563 1.00 0.00 C ATOM 96 CD PRO A 513 -8.533 -5.611 5.350 1.00 0.00 C ATOM 0 HA PRO A 513 -5.704 -4.622 3.991 1.00 0.00 H new ATOM 0 HB2 PRO A 513 -5.572 -4.980 6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 513 -6.531 -3.670 6.069 1.00 0.00 H new ATOM 0 HG2 PRO A 513 -7.432 -6.378 7.032 1.00 0.00 H new ATOM 0 HG3 PRO A 513 -8.165 -4.811 7.313 1.00 0.00 H new ATOM 0 HD2 PRO A 513 -9.090 -6.547 5.400 1.00 0.00 H new ATOM 0 HD3 PRO A 513 -9.265 -4.809 5.253 1.00 0.00 H new ATOM 104 N ASN A 514 -5.862 -7.693 4.360 1.00 0.00 N ATOM 105 CA ASN A 514 -5.100 -8.935 4.354 1.00 0.00 C ATOM 106 C ASN A 514 -3.959 -8.870 3.339 1.00 0.00 C ATOM 107 O ASN A 514 -2.853 -9.343 3.604 1.00 0.00 O ATOM 108 CB ASN A 514 -6.027 -10.114 4.043 1.00 0.00 C ATOM 109 CG ASN A 514 -5.274 -11.411 3.808 1.00 0.00 C ATOM 110 OD1 ASN A 514 -4.126 -11.560 4.226 1.00 0.00 O ATOM 111 ND2 ASN A 514 -5.920 -12.357 3.135 1.00 0.00 N ATOM 0 H ASN A 514 -6.837 -7.795 4.079 1.00 0.00 H new ATOM 0 HA ASN A 514 -4.663 -9.078 5.342 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -6.724 -10.249 4.870 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -6.621 -9.879 3.160 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -5.465 -13.250 2.946 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -6.871 -12.190 2.807 1.00 0.00 H new ATOM 118 N LEU A 515 -4.233 -8.284 2.177 1.00 0.00 N ATOM 119 CA LEU A 515 -3.229 -8.163 1.124 1.00 0.00 C ATOM 120 C LEU A 515 -2.537 -6.802 1.179 1.00 0.00 C ATOM 121 O LEU A 515 -2.571 -6.034 0.218 1.00 0.00 O ATOM 122 CB LEU A 515 -3.875 -8.371 -0.246 1.00 0.00 C ATOM 123 CG LEU A 515 -4.751 -9.623 -0.362 1.00 0.00 C ATOM 124 CD1 LEU A 515 -6.083 -9.292 -1.020 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.024 -10.714 -1.137 1.00 0.00 C ATOM 0 H LEU A 515 -5.142 -7.885 1.941 1.00 0.00 H new ATOM 0 HA LEU A 515 -2.475 -8.934 1.283 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -4.482 -7.497 -0.482 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -3.088 -8.425 -0.998 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.953 -9.993 0.643 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -6.688 -10.196 -1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -6.610 -8.549 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -5.906 -8.894 -2.019 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -4.661 -11.595 -1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -3.788 -10.354 -2.138 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -3.101 -10.975 -0.619 1.00 0.00 H new ATOM 137 N HIS A 516 -1.911 -6.512 2.315 1.00 0.00 N ATOM 138 CA HIS A 516 -1.206 -5.247 2.518 1.00 0.00 C ATOM 139 C HIS A 516 0.104 -5.191 1.728 1.00 0.00 C ATOM 140 O HIS A 516 0.770 -4.157 1.697 1.00 0.00 O ATOM 141 CB HIS A 516 -0.922 -5.037 4.005 1.00 0.00 C ATOM 142 CG HIS A 516 -0.550 -3.628 4.351 1.00 0.00 C ATOM 143 ND1 HIS A 516 0.750 -3.168 4.341 1.00 0.00 N ATOM 144 CD2 HIS A 516 -1.317 -2.574 4.721 1.00 0.00 C ATOM 145 CE1 HIS A 516 0.767 -1.893 4.689 1.00 0.00 C ATOM 146 NE2 HIS A 516 -0.473 -1.509 4.926 1.00 0.00 N ATOM 0 H HIS A 516 -1.877 -7.141 3.117 1.00 0.00 H new ATOM 0 HA HIS A 516 -1.852 -4.449 2.151 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.804 -5.322 4.579 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -0.114 -5.703 4.310 1.00 0.00 H new ATOM 0 HD1 HIS A 516 1.571 -3.725 4.102 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -2.391 -2.571 4.834 1.00 0.00 H new ATOM 0 HE1 HIS A 516 1.647 -1.271 4.766 1.00 0.00 H new ATOM 155 N TYR A 517 0.476 -6.304 1.103 1.00 0.00 N ATOM 156 CA TYR A 517 1.711 -6.371 0.332 1.00 0.00 C ATOM 157 C TYR A 517 1.695 -5.376 -0.819 1.00 0.00 C ATOM 158 O TYR A 517 2.745 -4.911 -1.263 1.00 0.00 O ATOM 159 CB TYR A 517 1.924 -7.786 -0.206 1.00 0.00 C ATOM 160 CG TYR A 517 2.078 -8.829 0.878 1.00 0.00 C ATOM 161 CD1 TYR A 517 3.097 -8.734 1.817 1.00 0.00 C ATOM 162 CD2 TYR A 517 1.205 -9.906 0.961 1.00 0.00 C ATOM 163 CE1 TYR A 517 3.241 -9.685 2.810 1.00 0.00 C ATOM 164 CE2 TYR A 517 1.343 -10.859 1.952 1.00 0.00 C ATOM 165 CZ TYR A 517 2.362 -10.745 2.873 1.00 0.00 C ATOM 166 OH TYR A 517 2.502 -11.693 3.861 1.00 0.00 O ATOM 0 H TYR A 517 -0.061 -7.171 1.116 1.00 0.00 H new ATOM 0 HA TYR A 517 2.535 -6.112 0.997 1.00 0.00 H new ATOM 0 HB2 TYR A 517 1.080 -8.055 -0.840 1.00 0.00 H new ATOM 0 HB3 TYR A 517 2.813 -7.796 -0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 517 3.787 -7.905 1.771 1.00 0.00 H new ATOM 0 HD2 TYR A 517 0.406 -10.000 0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.038 -9.598 3.533 1.00 0.00 H new ATOM 0 HE2 TYR A 517 0.655 -11.690 2.005 1.00 0.00 H new ATOM 0 HH TYR A 517 1.802 -12.372 3.765 1.00 0.00 H new ATOM 176 N TRP A 518 0.502 -5.057 -1.308 1.00 0.00 N ATOM 177 CA TRP A 518 0.363 -4.122 -2.415 1.00 0.00 C ATOM 178 C TRP A 518 -0.430 -2.879 -2.014 1.00 0.00 C ATOM 179 O TRP A 518 -0.409 -1.875 -2.722 1.00 0.00 O ATOM 180 CB TRP A 518 -0.290 -4.820 -3.611 1.00 0.00 C ATOM 181 CG TRP A 518 -1.766 -5.056 -3.463 1.00 0.00 C ATOM 182 CD1 TRP A 518 -2.745 -4.111 -3.347 1.00 0.00 C ATOM 183 CD2 TRP A 518 -2.426 -6.326 -3.430 1.00 0.00 C ATOM 184 NE1 TRP A 518 -3.974 -4.717 -3.239 1.00 0.00 N ATOM 185 CE2 TRP A 518 -3.804 -6.076 -3.288 1.00 0.00 C ATOM 186 CE3 TRP A 518 -1.986 -7.650 -3.504 1.00 0.00 C ATOM 187 CZ2 TRP A 518 -4.744 -7.102 -3.221 1.00 0.00 C ATOM 188 CZ3 TRP A 518 -2.919 -8.667 -3.437 1.00 0.00 C ATOM 189 CH2 TRP A 518 -4.284 -8.389 -3.298 1.00 0.00 C ATOM 0 H TRP A 518 -0.379 -5.431 -0.956 1.00 0.00 H new ATOM 0 HA TRP A 518 1.361 -3.788 -2.699 1.00 0.00 H new ATOM 0 HB2 TRP A 518 -0.118 -4.220 -4.504 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.204 -5.778 -3.771 1.00 0.00 H new ATOM 0 HD1 TRP A 518 -2.578 -3.044 -3.341 1.00 0.00 H new ATOM 0 HE1 TRP A 518 -4.867 -4.234 -3.139 1.00 0.00 H new ATOM 0 HE3 TRP A 518 -0.935 -7.875 -3.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 -5.797 -6.890 -3.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 -2.590 -9.694 -3.493 1.00 0.00 H new ATOM 0 HH2 TRP A 518 -4.988 -9.206 -3.251 1.00 0.00 H new ATOM 200 N THR A 519 -1.124 -2.949 -0.878 1.00 0.00 N ATOM 201 CA THR A 519 -1.919 -1.819 -0.393 1.00 0.00 C ATOM 202 C THR A 519 -2.922 -1.356 -1.453 1.00 0.00 C ATOM 203 O THR A 519 -4.102 -1.698 -1.389 1.00 0.00 O ATOM 204 CB THR A 519 -0.999 -0.664 0.031 1.00 0.00 C ATOM 205 OG1 THR A 519 -0.482 0.017 -1.098 1.00 0.00 O ATOM 206 CG2 THR A 519 0.179 -1.128 0.859 1.00 0.00 C ATOM 0 H THR A 519 -1.152 -3.773 -0.278 1.00 0.00 H new ATOM 0 HA THR A 519 -2.486 -2.148 0.478 1.00 0.00 H new ATOM 0 HB THR A 519 -1.623 -0.003 0.633 1.00 0.00 H new ATOM 0 HG1 THR A 519 -0.153 -0.635 -1.751 1.00 0.00 H new ATOM 0 HG21 THR A 519 0.794 -0.270 1.130 1.00 0.00 H new ATOM 0 HG22 THR A 519 -0.182 -1.616 1.764 1.00 0.00 H new ATOM 0 HG23 THR A 519 0.775 -1.833 0.280 1.00 0.00 H new ATOM 214 N THR A 520 -2.446 -0.588 -2.429 1.00 0.00 N ATOM 215 CA THR A 520 -3.293 -0.090 -3.505 1.00 0.00 C ATOM 216 C THR A 520 -2.468 0.804 -4.417 1.00 0.00 C ATOM 217 O THR A 520 -2.257 0.493 -5.589 1.00 0.00 O ATOM 218 CB THR A 520 -4.491 0.679 -2.936 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.580 -0.195 -2.700 1.00 0.00 O ATOM 220 CG2 THR A 520 -4.980 1.786 -3.843 1.00 0.00 C ATOM 0 H THR A 520 -1.471 -0.296 -2.495 1.00 0.00 H new ATOM 0 HA THR A 520 -3.679 -0.932 -4.079 1.00 0.00 H new ATOM 0 HB THR A 520 -4.132 1.125 -2.008 1.00 0.00 H new ATOM 0 HG1 THR A 520 -5.472 -0.623 -1.825 1.00 0.00 H new ATOM 0 HG21 THR A 520 -5.829 2.288 -3.379 1.00 0.00 H new ATOM 0 HG22 THR A 520 -4.177 2.505 -4.005 1.00 0.00 H new ATOM 0 HG23 THR A 520 -5.287 1.364 -4.800 1.00 0.00 H new ATOM 228 N GLN A 521 -1.970 1.898 -3.856 1.00 0.00 N ATOM 229 CA GLN A 521 -1.127 2.814 -4.604 1.00 0.00 C ATOM 230 C GLN A 521 0.249 2.201 -4.778 1.00 0.00 C ATOM 231 O GLN A 521 1.061 2.674 -5.572 1.00 0.00 O ATOM 232 CB GLN A 521 -1.030 4.166 -3.894 1.00 0.00 C ATOM 233 CG GLN A 521 -1.691 5.298 -4.660 1.00 0.00 C ATOM 234 CD GLN A 521 -3.200 5.165 -4.707 1.00 0.00 C ATOM 235 OE1 GLN A 521 -3.821 5.048 -3.539 1.00 0.00 O flip ATOM 236 NE2 GLN A 521 -3.802 5.169 -5.781 1.00 0.00 N flip ATOM 0 H GLN A 521 -2.136 2.170 -2.887 1.00 0.00 H new ATOM 0 HA GLN A 521 -1.570 2.986 -5.585 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -1.491 4.085 -2.910 1.00 0.00 H new ATOM 0 HB3 GLN A 521 0.020 4.410 -3.735 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -1.428 6.248 -4.196 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -1.300 5.321 -5.677 1.00 0.00 H new ATOM 0 HE21 GLN A 521 -3.285 5.261 -6.655 1.00 0.00 H new ATOM 0 HE22 GLN A 521 -4.818 5.080 -5.796 1.00 0.00 H new ATOM 245 N ASP A 522 0.492 1.127 -4.036 1.00 0.00 N ATOM 246 CA ASP A 522 1.753 0.428 -4.114 1.00 0.00 C ATOM 247 C ASP A 522 1.678 -0.707 -5.132 1.00 0.00 C ATOM 248 O ASP A 522 2.691 -1.307 -5.490 1.00 0.00 O ATOM 249 CB ASP A 522 2.168 -0.104 -2.743 1.00 0.00 C ATOM 250 CG ASP A 522 2.088 0.959 -1.665 1.00 0.00 C ATOM 251 OD1 ASP A 522 2.099 2.158 -2.012 1.00 0.00 O ATOM 252 OD2 ASP A 522 2.013 0.591 -0.476 1.00 0.00 O ATOM 0 H ASP A 522 -0.174 0.727 -3.375 1.00 0.00 H new ATOM 0 HA ASP A 522 2.512 1.137 -4.446 1.00 0.00 H new ATOM 0 HB2 ASP A 522 1.526 -0.942 -2.472 1.00 0.00 H new ATOM 0 HB3 ASP A 522 3.187 -0.487 -2.798 1.00 0.00 H new ATOM 257 N GLU A 523 0.462 -1.002 -5.590 1.00 0.00 N ATOM 258 CA GLU A 523 0.233 -2.066 -6.562 1.00 0.00 C ATOM 259 C GLU A 523 1.250 -2.014 -7.703 1.00 0.00 C ATOM 260 O GLU A 523 1.544 -3.035 -8.326 1.00 0.00 O ATOM 261 CB GLU A 523 -1.191 -1.959 -7.117 1.00 0.00 C ATOM 262 CG GLU A 523 -1.389 -0.815 -8.099 1.00 0.00 C ATOM 263 CD GLU A 523 -2.759 -0.836 -8.749 1.00 0.00 C ATOM 264 OE1 GLU A 523 -3.717 -0.329 -8.130 1.00 0.00 O ATOM 265 OE2 GLU A 523 -2.873 -1.361 -9.876 1.00 0.00 O ATOM 0 H GLU A 523 -0.385 -0.514 -5.299 1.00 0.00 H new ATOM 0 HA GLU A 523 0.356 -3.023 -6.054 1.00 0.00 H new ATOM 0 HB2 GLU A 523 -1.449 -2.896 -7.610 1.00 0.00 H new ATOM 0 HB3 GLU A 523 -1.885 -1.835 -6.286 1.00 0.00 H new ATOM 0 HG2 GLU A 523 -1.252 0.133 -7.579 1.00 0.00 H new ATOM 0 HG3 GLU A 523 -0.623 -0.868 -8.873 1.00 0.00 H new ATOM 272 N GLY A 524 1.785 -0.827 -7.972 1.00 0.00 N ATOM 273 CA GLY A 524 2.762 -0.685 -9.035 1.00 0.00 C ATOM 274 C GLY A 524 2.662 0.650 -9.743 1.00 0.00 C ATOM 275 O GLY A 524 2.770 0.719 -10.968 1.00 0.00 O ATOM 0 H GLY A 524 1.560 0.035 -7.475 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.764 -0.798 -8.620 1.00 0.00 H new ATOM 0 HA3 GLY A 524 2.624 -1.488 -9.760 1.00 0.00 H new ATOM 279 N ALA A 525 2.449 1.714 -8.976 1.00 0.00 N ATOM 280 CA ALA A 525 2.328 3.050 -9.552 1.00 0.00 C ATOM 281 C ALA A 525 3.621 3.847 -9.412 1.00 0.00 C ATOM 282 O ALA A 525 4.215 4.258 -10.409 1.00 0.00 O ATOM 283 CB ALA A 525 1.171 3.799 -8.909 1.00 0.00 C ATOM 0 H ALA A 525 2.357 1.679 -7.961 1.00 0.00 H new ATOM 0 HA ALA A 525 2.129 2.933 -10.617 1.00 0.00 H new ATOM 0 HB1 ALA A 525 1.093 4.794 -9.348 1.00 0.00 H new ATOM 0 HB2 ALA A 525 0.244 3.252 -9.080 1.00 0.00 H new ATOM 0 HB3 ALA A 525 1.346 3.889 -7.837 1.00 0.00 H new ATOM 289 N ALA A 526 4.054 4.061 -8.177 1.00 0.00 N ATOM 290 CA ALA A 526 5.279 4.809 -7.917 1.00 0.00 C ATOM 291 C ALA A 526 6.141 4.064 -6.918 1.00 0.00 C ATOM 292 O ALA A 526 6.770 4.657 -6.042 1.00 0.00 O ATOM 293 CB ALA A 526 4.959 6.208 -7.414 1.00 0.00 C ATOM 0 H ALA A 526 3.577 3.728 -7.339 1.00 0.00 H new ATOM 0 HA ALA A 526 5.833 4.906 -8.851 1.00 0.00 H new ATOM 0 HB1 ALA A 526 5.887 6.748 -7.226 1.00 0.00 H new ATOM 0 HB2 ALA A 526 4.375 6.740 -8.165 1.00 0.00 H new ATOM 0 HB3 ALA A 526 4.386 6.140 -6.490 1.00 0.00 H new ATOM 299 N ILE A 527 6.135 2.751 -7.055 1.00 0.00 N ATOM 300 CA ILE A 527 6.881 1.878 -6.172 1.00 0.00 C ATOM 301 C ILE A 527 8.246 1.487 -6.736 1.00 0.00 C ATOM 302 O ILE A 527 8.996 0.745 -6.104 1.00 0.00 O ATOM 303 CB ILE A 527 6.052 0.623 -5.866 1.00 0.00 C ATOM 304 CG1 ILE A 527 5.585 -0.063 -7.159 1.00 0.00 C ATOM 305 CG2 ILE A 527 4.850 1.027 -5.035 1.00 0.00 C ATOM 306 CD1 ILE A 527 6.702 -0.679 -7.971 1.00 0.00 C ATOM 0 H ILE A 527 5.613 2.261 -7.782 1.00 0.00 H new ATOM 0 HA ILE A 527 7.072 2.433 -5.253 1.00 0.00 H new ATOM 0 HB ILE A 527 6.672 -0.087 -5.318 1.00 0.00 H new ATOM 0 HG12 ILE A 527 4.864 -0.840 -6.905 1.00 0.00 H new ATOM 0 HG13 ILE A 527 5.062 0.667 -7.776 1.00 0.00 H new ATOM 0 HG21 ILE A 527 4.251 0.145 -4.809 1.00 0.00 H new ATOM 0 HG22 ILE A 527 5.188 1.484 -4.105 1.00 0.00 H new ATOM 0 HG23 ILE A 527 4.246 1.743 -5.593 1.00 0.00 H new ATOM 0 HD11 ILE A 527 6.288 -1.142 -8.867 1.00 0.00 H new ATOM 0 HD12 ILE A 527 7.413 0.096 -8.259 1.00 0.00 H new ATOM 0 HD13 ILE A 527 7.212 -1.435 -7.374 1.00 0.00 H new ATOM 318 N GLY A 528 8.560 1.979 -7.929 1.00 0.00 N ATOM 319 CA GLY A 528 9.826 1.654 -8.563 1.00 0.00 C ATOM 320 C GLY A 528 11.055 2.004 -7.734 1.00 0.00 C ATOM 321 O GLY A 528 12.168 1.626 -8.099 1.00 0.00 O ATOM 0 H GLY A 528 7.959 2.599 -8.471 1.00 0.00 H new ATOM 0 HA2 GLY A 528 9.844 0.587 -8.784 1.00 0.00 H new ATOM 0 HA3 GLY A 528 9.885 2.178 -9.517 1.00 0.00 H new ATOM 325 N LEU A 529 10.879 2.729 -6.629 1.00 0.00 N ATOM 326 CA LEU A 529 12.017 3.110 -5.796 1.00 0.00 C ATOM 327 C LEU A 529 12.180 2.185 -4.591 1.00 0.00 C ATOM 328 O LEU A 529 13.300 1.878 -4.183 1.00 0.00 O ATOM 329 CB LEU A 529 11.869 4.561 -5.326 1.00 0.00 C ATOM 330 CG LEU A 529 10.674 4.836 -4.410 1.00 0.00 C ATOM 331 CD1 LEU A 529 10.987 5.980 -3.456 1.00 0.00 C ATOM 332 CD2 LEU A 529 9.434 5.153 -5.232 1.00 0.00 C ATOM 0 H LEU A 529 9.974 3.059 -6.295 1.00 0.00 H new ATOM 0 HA LEU A 529 12.914 3.016 -6.409 1.00 0.00 H new ATOM 0 HB2 LEU A 529 12.780 4.850 -4.803 1.00 0.00 H new ATOM 0 HB3 LEU A 529 11.788 5.203 -6.203 1.00 0.00 H new ATOM 0 HG LEU A 529 10.477 3.940 -3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 529 10.127 6.162 -2.812 1.00 0.00 H new ATOM 0 HD12 LEU A 529 11.850 5.717 -2.844 1.00 0.00 H new ATOM 0 HD13 LEU A 529 11.209 6.881 -4.028 1.00 0.00 H new ATOM 0 HD21 LEU A 529 8.594 5.346 -4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 529 9.620 6.035 -5.845 1.00 0.00 H new ATOM 0 HD23 LEU A 529 9.198 4.306 -5.876 1.00 0.00 H new ATOM 344 N ALA A 530 11.063 1.761 -4.013 1.00 0.00 N ATOM 345 CA ALA A 530 11.088 0.891 -2.840 1.00 0.00 C ATOM 346 C ALA A 530 10.758 -0.558 -3.175 1.00 0.00 C ATOM 347 O ALA A 530 10.679 -1.401 -2.281 1.00 0.00 O ATOM 348 CB ALA A 530 10.109 1.397 -1.805 1.00 0.00 C ATOM 0 H ALA A 530 10.127 2.005 -4.336 1.00 0.00 H new ATOM 0 HA ALA A 530 12.105 0.915 -2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 530 10.132 0.744 -0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.384 2.409 -1.508 1.00 0.00 H new ATOM 0 HB3 ALA A 530 9.104 1.403 -2.227 1.00 0.00 H new ATOM 354 N TRP A 531 10.537 -0.849 -4.448 1.00 0.00 N ATOM 355 CA TRP A 531 10.185 -2.200 -4.869 1.00 0.00 C ATOM 356 C TRP A 531 11.332 -3.196 -4.696 1.00 0.00 C ATOM 357 O TRP A 531 11.425 -4.169 -5.444 1.00 0.00 O ATOM 358 CB TRP A 531 9.726 -2.182 -6.322 1.00 0.00 C ATOM 359 CG TRP A 531 8.988 -3.420 -6.730 1.00 0.00 C ATOM 360 CD1 TRP A 531 7.745 -3.806 -6.318 1.00 0.00 C ATOM 361 CD2 TRP A 531 9.448 -4.437 -7.628 1.00 0.00 C ATOM 362 NE1 TRP A 531 7.403 -5.000 -6.906 1.00 0.00 N ATOM 363 CE2 TRP A 531 8.432 -5.408 -7.714 1.00 0.00 C ATOM 364 CE3 TRP A 531 10.620 -4.621 -8.369 1.00 0.00 C ATOM 365 CZ2 TRP A 531 8.553 -6.544 -8.511 1.00 0.00 C ATOM 366 CZ3 TRP A 531 10.738 -5.749 -9.160 1.00 0.00 C ATOM 367 CH2 TRP A 531 9.710 -6.697 -9.225 1.00 0.00 C ATOM 0 H TRP A 531 10.595 -0.171 -5.207 1.00 0.00 H new ATOM 0 HA TRP A 531 9.375 -2.537 -4.222 1.00 0.00 H new ATOM 0 HB2 TRP A 531 9.083 -1.316 -6.481 1.00 0.00 H new ATOM 0 HB3 TRP A 531 10.595 -2.057 -6.968 1.00 0.00 H new ATOM 0 HD1 TRP A 531 7.122 -3.254 -5.630 1.00 0.00 H new ATOM 0 HE1 TRP A 531 6.526 -5.501 -6.764 1.00 0.00 H new ATOM 0 HE3 TRP A 531 11.418 -3.895 -8.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 7.762 -7.278 -8.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 11.638 -5.901 -9.737 1.00 0.00 H new ATOM 0 HH2 TRP A 531 9.833 -7.568 -9.852 1.00 0.00 H new ATOM 378 N ILE A 532 12.193 -2.971 -3.705 1.00 0.00 N ATOM 379 CA ILE A 532 13.308 -3.872 -3.453 1.00 0.00 C ATOM 380 C ILE A 532 13.829 -3.731 -2.022 1.00 0.00 C ATOM 381 O ILE A 532 14.926 -3.218 -1.800 1.00 0.00 O ATOM 382 CB ILE A 532 14.473 -3.629 -4.437 1.00 0.00 C ATOM 383 CG1 ILE A 532 14.980 -2.188 -4.319 1.00 0.00 C ATOM 384 CG2 ILE A 532 14.041 -3.932 -5.864 1.00 0.00 C ATOM 385 CD1 ILE A 532 16.397 -2.090 -3.795 1.00 0.00 C ATOM 0 H ILE A 532 12.138 -2.176 -3.068 1.00 0.00 H new ATOM 0 HA ILE A 532 12.925 -4.882 -3.599 1.00 0.00 H new ATOM 0 HB ILE A 532 15.290 -4.303 -4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 532 14.929 -1.711 -5.298 1.00 0.00 H new ATOM 0 HG13 ILE A 532 14.317 -1.630 -3.658 1.00 0.00 H new ATOM 0 HG21 ILE A 532 14.876 -3.755 -6.542 1.00 0.00 H new ATOM 0 HG22 ILE A 532 13.730 -4.974 -5.936 1.00 0.00 H new ATOM 0 HG23 ILE A 532 13.208 -3.285 -6.137 1.00 0.00 H new ATOM 0 HD11 ILE A 532 16.692 -1.042 -3.737 1.00 0.00 H new ATOM 0 HD12 ILE A 532 16.450 -2.537 -2.802 1.00 0.00 H new ATOM 0 HD13 ILE A 532 17.071 -2.620 -4.468 1.00 0.00 H new ATOM 397 N PRO A 533 13.054 -4.194 -1.026 1.00 0.00 N ATOM 398 CA PRO A 533 13.460 -4.123 0.382 1.00 0.00 C ATOM 399 C PRO A 533 14.819 -4.779 0.606 1.00 0.00 C ATOM 400 O PRO A 533 14.925 -6.004 0.645 1.00 0.00 O ATOM 401 CB PRO A 533 12.359 -4.895 1.126 1.00 0.00 C ATOM 402 CG PRO A 533 11.609 -5.641 0.071 1.00 0.00 C ATOM 403 CD PRO A 533 11.741 -4.833 -1.187 1.00 0.00 C ATOM 0 HA PRO A 533 13.567 -3.095 0.727 1.00 0.00 H new ATOM 0 HB2 PRO A 533 12.787 -5.578 1.860 1.00 0.00 H new ATOM 0 HB3 PRO A 533 11.701 -4.215 1.668 1.00 0.00 H new ATOM 0 HG2 PRO A 533 12.019 -6.642 -0.064 1.00 0.00 H new ATOM 0 HG3 PRO A 533 10.562 -5.761 0.349 1.00 0.00 H new ATOM 0 HD2 PRO A 533 11.703 -5.461 -2.077 1.00 0.00 H new ATOM 0 HD3 PRO A 533 10.942 -4.098 -1.281 1.00 0.00 H new ATOM 411 N TYR A 534 15.861 -3.961 0.733 1.00 0.00 N ATOM 412 CA TYR A 534 17.211 -4.479 0.927 1.00 0.00 C ATOM 413 C TYR A 534 17.608 -4.516 2.403 1.00 0.00 C ATOM 414 O TYR A 534 18.010 -5.561 2.916 1.00 0.00 O ATOM 415 CB TYR A 534 18.216 -3.634 0.140 1.00 0.00 C ATOM 416 CG TYR A 534 18.900 -4.390 -0.976 1.00 0.00 C ATOM 417 CD1 TYR A 534 19.478 -5.632 -0.747 1.00 0.00 C ATOM 418 CD2 TYR A 534 18.966 -3.862 -2.260 1.00 0.00 C ATOM 419 CE1 TYR A 534 20.104 -6.326 -1.766 1.00 0.00 C ATOM 420 CE2 TYR A 534 19.590 -4.550 -3.283 1.00 0.00 C ATOM 421 CZ TYR A 534 20.155 -5.781 -3.031 1.00 0.00 C ATOM 422 OH TYR A 534 20.777 -6.470 -4.048 1.00 0.00 O ATOM 0 H TYR A 534 15.797 -2.943 0.705 1.00 0.00 H new ATOM 0 HA TYR A 534 17.222 -5.504 0.557 1.00 0.00 H new ATOM 0 HB2 TYR A 534 17.701 -2.770 -0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 534 18.972 -3.252 0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 534 19.438 -6.063 0.243 1.00 0.00 H new ATOM 0 HD2 TYR A 534 18.522 -2.898 -2.461 1.00 0.00 H new ATOM 0 HE1 TYR A 534 20.551 -7.290 -1.572 1.00 0.00 H new ATOM 0 HE2 TYR A 534 19.635 -4.125 -4.275 1.00 0.00 H new ATOM 0 HH TYR A 534 20.724 -5.949 -4.876 1.00 0.00 H new ATOM 432 N PHE A 535 17.510 -3.375 3.081 1.00 0.00 N ATOM 433 CA PHE A 535 17.880 -3.299 4.492 1.00 0.00 C ATOM 434 C PHE A 535 16.695 -2.909 5.370 1.00 0.00 C ATOM 435 O PHE A 535 16.576 -3.370 6.506 1.00 0.00 O ATOM 436 CB PHE A 535 19.020 -2.294 4.683 1.00 0.00 C ATOM 437 CG PHE A 535 20.372 -2.937 4.809 1.00 0.00 C ATOM 438 CD1 PHE A 535 20.798 -3.455 6.021 1.00 0.00 C ATOM 439 CD2 PHE A 535 21.215 -3.026 3.713 1.00 0.00 C ATOM 440 CE1 PHE A 535 22.040 -4.048 6.139 1.00 0.00 C ATOM 441 CE2 PHE A 535 22.459 -3.617 3.825 1.00 0.00 C ATOM 442 CZ PHE A 535 22.872 -4.129 5.039 1.00 0.00 C ATOM 0 H PHE A 535 17.180 -2.497 2.680 1.00 0.00 H new ATOM 0 HA PHE A 535 18.210 -4.292 4.799 1.00 0.00 H new ATOM 0 HB2 PHE A 535 19.032 -1.605 3.838 1.00 0.00 H new ATOM 0 HB3 PHE A 535 18.824 -1.700 5.576 1.00 0.00 H new ATOM 0 HD1 PHE A 535 20.151 -3.395 6.884 1.00 0.00 H new ATOM 0 HD2 PHE A 535 20.896 -2.629 2.761 1.00 0.00 H new ATOM 0 HE1 PHE A 535 22.360 -4.448 7.090 1.00 0.00 H new ATOM 0 HE2 PHE A 535 23.108 -3.678 2.964 1.00 0.00 H new ATOM 0 HZ PHE A 535 23.844 -4.592 5.129 1.00 0.00 H new ATOM 452 N GLY A 536 15.823 -2.055 4.845 1.00 0.00 N ATOM 453 CA GLY A 536 14.668 -1.619 5.607 1.00 0.00 C ATOM 454 C GLY A 536 13.487 -2.561 5.474 1.00 0.00 C ATOM 455 O GLY A 536 13.595 -3.605 4.829 1.00 0.00 O ATOM 0 H GLY A 536 15.895 -1.658 3.908 1.00 0.00 H new ATOM 0 HA2 GLY A 536 14.943 -1.534 6.658 1.00 0.00 H new ATOM 0 HA3 GLY A 536 14.373 -0.624 5.274 1.00 0.00 H new ATOM 459 N PRO A 537 12.337 -2.216 6.077 1.00 0.00 N ATOM 460 CA PRO A 537 11.127 -3.041 6.014 1.00 0.00 C ATOM 461 C PRO A 537 10.699 -3.310 4.576 1.00 0.00 C ATOM 462 O PRO A 537 11.506 -3.208 3.653 1.00 0.00 O ATOM 463 CB PRO A 537 10.069 -2.202 6.749 1.00 0.00 C ATOM 464 CG PRO A 537 10.634 -0.825 6.819 1.00 0.00 C ATOM 465 CD PRO A 537 12.122 -0.993 6.863 1.00 0.00 C ATOM 0 HA PRO A 537 11.278 -4.024 6.460 1.00 0.00 H new ATOM 0 HB2 PRO A 537 9.120 -2.210 6.213 1.00 0.00 H new ATOM 0 HB3 PRO A 537 9.876 -2.599 7.746 1.00 0.00 H new ATOM 0 HG2 PRO A 537 10.333 -0.235 5.953 1.00 0.00 H new ATOM 0 HG3 PRO A 537 10.274 -0.300 7.704 1.00 0.00 H new ATOM 0 HD2 PRO A 537 12.638 -0.137 6.428 1.00 0.00 H new ATOM 0 HD3 PRO A 537 12.487 -1.100 7.885 1.00 0.00 H new ATOM 473 N ALA A 538 9.429 -3.654 4.390 1.00 0.00 N ATOM 474 CA ALA A 538 8.905 -3.937 3.057 1.00 0.00 C ATOM 475 C ALA A 538 9.365 -2.889 2.052 1.00 0.00 C ATOM 476 O ALA A 538 9.858 -3.225 0.975 1.00 0.00 O ATOM 477 CB ALA A 538 7.387 -4.009 3.080 1.00 0.00 C ATOM 0 H ALA A 538 8.745 -3.744 5.142 1.00 0.00 H new ATOM 0 HA ALA A 538 9.297 -4.905 2.746 1.00 0.00 H new ATOM 0 HB1 ALA A 538 7.018 -4.221 2.077 1.00 0.00 H new ATOM 0 HB2 ALA A 538 7.071 -4.802 3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 538 6.983 -3.056 3.422 1.00 0.00 H new ATOM 483 N ALA A 539 9.205 -1.615 2.410 1.00 0.00 N ATOM 484 CA ALA A 539 9.611 -0.510 1.536 1.00 0.00 C ATOM 485 C ALA A 539 8.687 -0.381 0.338 1.00 0.00 C ATOM 486 O ALA A 539 8.215 0.708 0.008 1.00 0.00 O ATOM 487 CB ALA A 539 11.027 -0.722 1.046 1.00 0.00 C ATOM 0 H ALA A 539 8.798 -1.321 3.298 1.00 0.00 H new ATOM 0 HA ALA A 539 9.554 0.407 2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.316 0.106 0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 539 11.704 -0.768 1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 539 11.083 -1.656 0.487 1.00 0.00 H new ATOM 493 N GLU A 540 8.451 -1.513 -0.309 1.00 0.00 N ATOM 494 CA GLU A 540 7.605 -1.603 -1.491 1.00 0.00 C ATOM 495 C GLU A 540 6.395 -0.667 -1.414 1.00 0.00 C ATOM 496 O GLU A 540 5.904 -0.196 -2.439 1.00 0.00 O ATOM 497 CB GLU A 540 7.149 -3.051 -1.644 1.00 0.00 C ATOM 498 CG GLU A 540 7.821 -3.790 -2.789 1.00 0.00 C ATOM 499 CD GLU A 540 7.243 -5.175 -3.005 1.00 0.00 C ATOM 500 OE1 GLU A 540 6.001 -5.306 -3.020 1.00 0.00 O ATOM 501 OE2 GLU A 540 8.033 -6.131 -3.161 1.00 0.00 O ATOM 0 H GLU A 540 8.848 -2.408 -0.024 1.00 0.00 H new ATOM 0 HA GLU A 540 8.184 -1.288 -2.359 1.00 0.00 H new ATOM 0 HB2 GLU A 540 7.347 -3.584 -0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 540 6.070 -3.068 -1.797 1.00 0.00 H new ATOM 0 HG2 GLU A 540 7.714 -3.208 -3.705 1.00 0.00 H new ATOM 0 HG3 GLU A 540 8.889 -3.873 -2.587 1.00 0.00 H new ATOM 508 N GLY A 541 5.927 -0.394 -0.202 1.00 0.00 N ATOM 509 CA GLY A 541 4.791 0.493 -0.031 1.00 0.00 C ATOM 510 C GLY A 541 5.071 1.605 0.963 1.00 0.00 C ATOM 511 O GLY A 541 4.709 2.759 0.738 1.00 0.00 O ATOM 0 H GLY A 541 6.313 -0.770 0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 541 4.525 0.929 -0.994 1.00 0.00 H new ATOM 0 HA3 GLY A 541 3.930 -0.084 0.306 1.00 0.00 H new ATOM 515 N ILE A 542 5.711 1.249 2.068 1.00 0.00 N ATOM 516 CA ILE A 542 6.036 2.208 3.121 1.00 0.00 C ATOM 517 C ILE A 542 7.193 3.131 2.733 1.00 0.00 C ATOM 518 O ILE A 542 7.301 4.243 3.251 1.00 0.00 O ATOM 519 CB ILE A 542 6.383 1.499 4.446 1.00 0.00 C ATOM 520 CG1 ILE A 542 7.434 0.409 4.223 1.00 0.00 C ATOM 521 CG2 ILE A 542 5.129 0.910 5.074 1.00 0.00 C ATOM 522 CD1 ILE A 542 8.856 0.901 4.370 1.00 0.00 C ATOM 0 H ILE A 542 6.019 0.296 2.262 1.00 0.00 H new ATOM 0 HA ILE A 542 5.140 2.814 3.257 1.00 0.00 H new ATOM 0 HB ILE A 542 6.802 2.238 5.129 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.263 -0.400 4.933 1.00 0.00 H new ATOM 0 HG13 ILE A 542 7.305 -0.010 3.225 1.00 0.00 H new ATOM 0 HG21 ILE A 542 5.389 0.413 6.008 1.00 0.00 H new ATOM 0 HG22 ILE A 542 4.413 1.707 5.274 1.00 0.00 H new ATOM 0 HG23 ILE A 542 4.685 0.187 4.390 1.00 0.00 H new ATOM 0 HD11 ILE A 542 9.546 0.075 4.198 1.00 0.00 H new ATOM 0 HD12 ILE A 542 9.045 1.689 3.642 1.00 0.00 H new ATOM 0 HD13 ILE A 542 9.003 1.294 5.376 1.00 0.00 H new ATOM 534 N TYR A 543 8.056 2.680 1.823 1.00 0.00 N ATOM 535 CA TYR A 543 9.189 3.498 1.388 1.00 0.00 C ATOM 536 C TYR A 543 9.049 3.880 -0.083 1.00 0.00 C ATOM 537 O TYR A 543 9.811 4.699 -0.598 1.00 0.00 O ATOM 538 CB TYR A 543 10.511 2.765 1.622 1.00 0.00 C ATOM 539 CG TYR A 543 11.661 3.690 1.955 1.00 0.00 C ATOM 540 CD1 TYR A 543 11.851 4.154 3.250 1.00 0.00 C ATOM 541 CD2 TYR A 543 12.556 4.100 0.974 1.00 0.00 C ATOM 542 CE1 TYR A 543 12.898 5.001 3.559 1.00 0.00 C ATOM 543 CE2 TYR A 543 13.607 4.946 1.275 1.00 0.00 C ATOM 544 CZ TYR A 543 13.773 5.393 2.569 1.00 0.00 C ATOM 545 OH TYR A 543 14.818 6.236 2.872 1.00 0.00 O ATOM 0 H TYR A 543 7.995 1.765 1.377 1.00 0.00 H new ATOM 0 HA TYR A 543 9.191 4.411 1.983 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.382 2.050 2.435 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.763 2.191 0.730 1.00 0.00 H new ATOM 0 HD1 TYR A 543 11.169 3.848 4.029 1.00 0.00 H new ATOM 0 HD2 TYR A 543 12.428 3.752 -0.040 1.00 0.00 H new ATOM 0 HE1 TYR A 543 13.030 5.354 4.571 1.00 0.00 H new ATOM 0 HE2 TYR A 543 14.294 5.255 0.501 1.00 0.00 H new ATOM 0 HH TYR A 543 15.340 6.414 2.062 1.00 0.00 H new ATOM 555 N ALA A 544 8.058 3.295 -0.745 1.00 0.00 N ATOM 556 CA ALA A 544 7.791 3.577 -2.145 1.00 0.00 C ATOM 557 C ALA A 544 6.666 4.594 -2.252 1.00 0.00 C ATOM 558 O ALA A 544 6.629 5.411 -3.172 1.00 0.00 O ATOM 559 CB ALA A 544 7.413 2.295 -2.864 1.00 0.00 C ATOM 0 H ALA A 544 7.422 2.616 -0.327 1.00 0.00 H new ATOM 0 HA ALA A 544 8.686 3.988 -2.611 1.00 0.00 H new ATOM 0 HB1 ALA A 544 7.214 2.512 -3.913 1.00 0.00 H new ATOM 0 HB2 ALA A 544 8.233 1.581 -2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 544 6.520 1.870 -2.405 1.00 0.00 H new ATOM 565 N GLU A 545 5.747 4.527 -1.293 1.00 0.00 N ATOM 566 CA GLU A 545 4.607 5.430 -1.259 1.00 0.00 C ATOM 567 C GLU A 545 4.611 6.277 0.014 1.00 0.00 C ATOM 568 O GLU A 545 4.174 7.427 0.008 1.00 0.00 O ATOM 569 CB GLU A 545 3.317 4.618 -1.332 1.00 0.00 C ATOM 570 CG GLU A 545 2.064 5.459 -1.161 1.00 0.00 C ATOM 571 CD GLU A 545 1.828 6.391 -2.332 1.00 0.00 C ATOM 572 OE1 GLU A 545 2.742 7.178 -2.658 1.00 0.00 O ATOM 573 OE2 GLU A 545 0.731 6.335 -2.925 1.00 0.00 O ATOM 0 H GLU A 545 5.772 3.853 -0.528 1.00 0.00 H new ATOM 0 HA GLU A 545 4.673 6.103 -2.114 1.00 0.00 H new ATOM 0 HB2 GLU A 545 3.273 4.105 -2.293 1.00 0.00 H new ATOM 0 HB3 GLU A 545 3.337 3.848 -0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 545 1.202 4.802 -1.044 1.00 0.00 H new ATOM 0 HG3 GLU A 545 2.145 6.044 -0.245 1.00 0.00 H new ATOM 580 N GLY A 546 5.112 5.694 1.099 1.00 0.00 N ATOM 581 CA GLY A 546 5.179 6.389 2.374 1.00 0.00 C ATOM 582 C GLY A 546 3.953 7.233 2.682 1.00 0.00 C ATOM 583 O GLY A 546 4.083 8.356 3.169 1.00 0.00 O ATOM 0 H GLY A 546 5.477 4.742 1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 546 5.312 5.656 3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 546 6.060 7.030 2.381 1.00 0.00 H new ATOM 587 N LEU A 547 2.757 6.704 2.414 1.00 0.00 N ATOM 588 CA LEU A 547 1.534 7.453 2.694 1.00 0.00 C ATOM 589 C LEU A 547 0.277 6.623 2.415 1.00 0.00 C ATOM 590 O LEU A 547 -0.518 6.369 3.321 1.00 0.00 O ATOM 591 CB LEU A 547 1.545 8.773 1.898 1.00 0.00 C ATOM 592 CG LEU A 547 0.367 9.031 0.945 1.00 0.00 C ATOM 593 CD1 LEU A 547 -0.081 10.482 1.032 1.00 0.00 C ATOM 594 CD2 LEU A 547 0.761 8.683 -0.483 1.00 0.00 C ATOM 0 H LEU A 547 2.612 5.778 2.011 1.00 0.00 H new ATOM 0 HA LEU A 547 1.506 7.690 3.758 1.00 0.00 H new ATOM 0 HB2 LEU A 547 1.589 9.596 2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 547 2.465 8.807 1.314 1.00 0.00 H new ATOM 0 HG LEU A 547 -0.467 8.395 1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -0.916 10.647 0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -0.395 10.705 2.052 1.00 0.00 H new ATOM 0 HD13 LEU A 547 0.747 11.135 0.756 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -0.082 8.870 -1.149 1.00 0.00 H new ATOM 0 HD22 LEU A 547 1.607 9.299 -0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 547 1.040 7.631 -0.537 1.00 0.00 H new ATOM 606 N MET A 548 0.100 6.204 1.169 1.00 0.00 N ATOM 607 CA MET A 548 -1.063 5.406 0.789 1.00 0.00 C ATOM 608 C MET A 548 -0.788 3.916 0.948 1.00 0.00 C ATOM 609 O MET A 548 -1.569 3.081 0.490 1.00 0.00 O ATOM 610 CB MET A 548 -1.469 5.702 -0.656 1.00 0.00 C ATOM 611 CG MET A 548 -2.560 6.756 -0.784 1.00 0.00 C ATOM 612 SD MET A 548 -2.354 7.802 -2.238 1.00 0.00 S ATOM 613 CE MET A 548 -4.022 7.813 -2.891 1.00 0.00 C ATOM 0 H MET A 548 0.745 6.402 0.404 1.00 0.00 H new ATOM 0 HA MET A 548 -1.881 5.680 1.456 1.00 0.00 H new ATOM 0 HB2 MET A 548 -0.590 6.033 -1.210 1.00 0.00 H new ATOM 0 HB3 MET A 548 -1.812 4.779 -1.124 1.00 0.00 H new ATOM 0 HG2 MET A 548 -3.531 6.263 -0.831 1.00 0.00 H new ATOM 0 HG3 MET A 548 -2.562 7.380 0.110 1.00 0.00 H new ATOM 0 HE1 MET A 548 -3.991 7.675 -3.972 1.00 0.00 H new ATOM 0 HE2 MET A 548 -4.595 7.004 -2.438 1.00 0.00 H new ATOM 0 HE3 MET A 548 -4.497 8.767 -2.661 1.00 0.00 H new ATOM 623 N HIS A 549 0.316 3.580 1.605 1.00 0.00 N ATOM 624 CA HIS A 549 0.666 2.187 1.826 1.00 0.00 C ATOM 625 C HIS A 549 -0.354 1.514 2.740 1.00 0.00 C ATOM 626 O HIS A 549 -0.359 0.296 2.898 1.00 0.00 O ATOM 627 CB HIS A 549 2.069 2.074 2.425 1.00 0.00 C ATOM 628 CG HIS A 549 2.188 2.676 3.791 1.00 0.00 C ATOM 629 ND1 HIS A 549 2.102 3.964 4.203 1.00 0.00 N flip ATOM 630 CD2 HIS A 549 2.426 1.928 4.925 1.00 0.00 C flip ATOM 631 CE1 HIS A 549 2.287 3.968 5.563 1.00 0.00 C flip ATOM 632 NE2 HIS A 549 2.481 2.728 5.975 1.00 0.00 N flip ATOM 0 H HIS A 549 0.980 4.251 1.991 1.00 0.00 H new ATOM 0 HA HIS A 549 0.657 1.677 0.863 1.00 0.00 H new ATOM 0 HB2 HIS A 549 2.350 1.022 2.475 1.00 0.00 H new ATOM 0 HB3 HIS A 549 2.780 2.562 1.759 1.00 0.00 H new ATOM 0 HD2 HIS A 549 2.548 0.855 4.951 1.00 0.00 H new ATOM 0 HE1 HIS A 549 2.276 4.844 6.195 1.00 0.00 H new ATOM 0 HE2 HIS A 549 2.645 2.438 6.939 1.00 0.00 H new ATOM 641 N ASN A 550 -1.214 2.315 3.350 1.00 0.00 N ATOM 642 CA ASN A 550 -2.230 1.793 4.247 1.00 0.00 C ATOM 643 C ASN A 550 -3.564 1.605 3.529 1.00 0.00 C ATOM 644 O ASN A 550 -4.509 1.054 4.095 1.00 0.00 O ATOM 645 CB ASN A 550 -2.407 2.739 5.434 1.00 0.00 C ATOM 646 CG ASN A 550 -1.505 2.385 6.599 1.00 0.00 C ATOM 647 OD1 ASN A 550 -0.259 2.037 6.299 1.00 0.00 O flip ATOM 648 ND2 ASN A 550 -1.921 2.427 7.757 1.00 0.00 N flip ATOM 0 H ASN A 550 -1.228 3.329 3.239 1.00 0.00 H new ATOM 0 HA ASN A 550 -1.899 0.817 4.602 1.00 0.00 H new ATOM 0 HB2 ASN A 550 -2.198 3.760 5.115 1.00 0.00 H new ATOM 0 HB3 ASN A 550 -3.446 2.714 5.763 1.00 0.00 H new ATOM 0 HD21 ASN A 550 -2.886 2.700 7.943 1.00 0.00 H new ATOM 0 HD22 ASN A 550 -1.300 2.189 8.531 1.00 0.00 H new ATOM 655 N GLN A 551 -3.644 2.075 2.290 1.00 0.00 N ATOM 656 CA GLN A 551 -4.869 1.971 1.501 1.00 0.00 C ATOM 657 C GLN A 551 -5.132 0.533 1.056 1.00 0.00 C ATOM 658 O GLN A 551 -5.331 0.268 -0.131 1.00 0.00 O ATOM 659 CB GLN A 551 -4.792 2.882 0.273 1.00 0.00 C ATOM 660 CG GLN A 551 -4.100 4.212 0.529 1.00 0.00 C ATOM 661 CD GLN A 551 -5.064 5.298 0.964 1.00 0.00 C ATOM 662 OE1 GLN A 551 -5.986 5.657 0.231 1.00 0.00 O ATOM 663 NE2 GLN A 551 -4.855 5.828 2.164 1.00 0.00 N ATOM 0 H GLN A 551 -2.872 2.534 1.807 1.00 0.00 H new ATOM 0 HA GLN A 551 -5.695 2.288 2.138 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -4.264 2.357 -0.523 1.00 0.00 H new ATOM 0 HB3 GLN A 551 -5.803 3.074 -0.088 1.00 0.00 H new ATOM 0 HG2 GLN A 551 -3.338 4.079 1.297 1.00 0.00 H new ATOM 0 HG3 GLN A 551 -3.586 4.530 -0.378 1.00 0.00 H new ATOM 0 HE21 GLN A 551 -4.078 5.500 2.738 1.00 0.00 H new ATOM 0 HE22 GLN A 551 -5.471 6.563 2.511 1.00 0.00 H new ATOM 672 N ASP A 552 -5.144 -0.390 2.009 1.00 0.00 N ATOM 673 CA ASP A 552 -5.397 -1.792 1.708 1.00 0.00 C ATOM 674 C ASP A 552 -6.708 -2.250 2.332 1.00 0.00 C ATOM 675 O ASP A 552 -6.912 -3.437 2.561 1.00 0.00 O ATOM 676 CB ASP A 552 -4.254 -2.665 2.223 1.00 0.00 C ATOM 677 CG ASP A 552 -4.143 -3.968 1.458 1.00 0.00 C ATOM 678 OD1 ASP A 552 -3.819 -3.923 0.253 1.00 0.00 O ATOM 679 OD2 ASP A 552 -4.384 -5.032 2.064 1.00 0.00 O ATOM 0 H ASP A 552 -4.981 -0.193 2.996 1.00 0.00 H new ATOM 0 HA ASP A 552 -5.466 -1.895 0.625 1.00 0.00 H new ATOM 0 HB2 ASP A 552 -3.315 -2.117 2.143 1.00 0.00 H new ATOM 0 HB3 ASP A 552 -4.409 -2.878 3.281 1.00 0.00 H new ATOM 684 N GLY A 553 -7.586 -1.300 2.625 1.00 0.00 N ATOM 685 CA GLY A 553 -8.855 -1.629 3.242 1.00 0.00 C ATOM 686 C GLY A 553 -8.977 -1.006 4.615 1.00 0.00 C ATOM 687 O GLY A 553 -10.069 -0.649 5.053 1.00 0.00 O ATOM 0 H GLY A 553 -7.441 -0.306 2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -9.671 -1.281 2.609 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -8.953 -2.712 3.322 1.00 0.00 H new ATOM 691 N LEU A 554 -7.837 -0.858 5.285 1.00 0.00 N ATOM 692 CA LEU A 554 -7.796 -0.252 6.609 1.00 0.00 C ATOM 693 C LEU A 554 -8.387 1.145 6.549 1.00 0.00 C ATOM 694 O LEU A 554 -9.303 1.489 7.297 1.00 0.00 O ATOM 695 CB LEU A 554 -6.353 -0.170 7.109 1.00 0.00 C ATOM 696 CG LEU A 554 -5.545 -1.464 6.997 1.00 0.00 C ATOM 697 CD1 LEU A 554 -4.054 -1.167 7.046 1.00 0.00 C ATOM 698 CD2 LEU A 554 -5.934 -2.432 8.104 1.00 0.00 C ATOM 0 H LEU A 554 -6.927 -1.151 4.929 1.00 0.00 H new ATOM 0 HA LEU A 554 -8.377 -0.868 7.295 1.00 0.00 H new ATOM 0 HB2 LEU A 554 -5.837 0.610 6.550 1.00 0.00 H new ATOM 0 HB3 LEU A 554 -6.365 0.141 8.154 1.00 0.00 H new ATOM 0 HG LEU A 554 -5.771 -1.930 6.038 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -3.495 -2.099 6.965 1.00 0.00 H new ATOM 0 HD12 LEU A 554 -3.786 -0.510 6.218 1.00 0.00 H new ATOM 0 HD13 LEU A 554 -3.811 -0.679 7.990 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -5.350 -3.347 8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 554 -5.737 -1.974 9.073 1.00 0.00 H new ATOM 0 HD23 LEU A 554 -6.995 -2.669 8.024 1.00 0.00 H new ATOM 710 N ILE A 555 -7.852 1.940 5.634 1.00 0.00 N ATOM 711 CA ILE A 555 -8.300 3.300 5.429 1.00 0.00 C ATOM 712 C ILE A 555 -9.437 3.327 4.411 1.00 0.00 C ATOM 713 O ILE A 555 -9.373 4.023 3.398 1.00 0.00 O ATOM 714 CB ILE A 555 -7.128 4.171 4.940 1.00 0.00 C ATOM 715 CG1 ILE A 555 -5.983 4.152 5.959 1.00 0.00 C ATOM 716 CG2 ILE A 555 -7.583 5.596 4.672 1.00 0.00 C ATOM 717 CD1 ILE A 555 -6.443 4.212 7.401 1.00 0.00 C ATOM 0 H ILE A 555 -7.094 1.655 5.014 1.00 0.00 H new ATOM 0 HA ILE A 555 -8.666 3.700 6.375 1.00 0.00 H new ATOM 0 HB ILE A 555 -6.763 3.752 4.002 1.00 0.00 H new ATOM 0 HG12 ILE A 555 -5.395 3.246 5.813 1.00 0.00 H new ATOM 0 HG13 ILE A 555 -5.322 4.996 5.763 1.00 0.00 H new ATOM 0 HG21 ILE A 555 -6.736 6.190 4.328 1.00 0.00 H new ATOM 0 HG22 ILE A 555 -8.359 5.592 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 555 -7.981 6.029 5.589 1.00 0.00 H new ATOM 0 HD11 ILE A 555 -5.575 4.194 8.061 1.00 0.00 H new ATOM 0 HD12 ILE A 555 -7.005 5.131 7.566 1.00 0.00 H new ATOM 0 HD13 ILE A 555 -7.080 3.354 7.616 1.00 0.00 H new ATOM 729 N CYS A 556 -10.475 2.546 4.693 1.00 0.00 N ATOM 730 CA CYS A 556 -11.636 2.450 3.816 1.00 0.00 C ATOM 731 C CYS A 556 -12.391 3.777 3.723 1.00 0.00 C ATOM 732 O CYS A 556 -13.291 3.920 2.900 1.00 0.00 O ATOM 733 CB CYS A 556 -12.580 1.350 4.315 1.00 0.00 C ATOM 734 SG CYS A 556 -12.527 -0.187 3.333 1.00 0.00 S ATOM 0 H CYS A 556 -10.535 1.966 5.530 1.00 0.00 H new ATOM 0 HA CYS A 556 -11.275 2.201 2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 556 -12.330 1.115 5.350 1.00 0.00 H new ATOM 0 HB3 CYS A 556 -13.600 1.734 4.312 1.00 0.00 H new