USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 465 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 575 CYS SG : rot 176:sc= -4.69! USER MOD Set 1.2: A 578 CYS SG : rot -106:sc= -3.2! USER MOD Set 1.3: A 596 CYS SG : rot 180:sc= -5.93! USER MOD Set 1.4: A 598 ASN :FLIP amide:sc= -2.38 F(o=-16!,f=-15) USER MOD Set 1.5: A 599 CYS SG : rot 117:sc= 0.818 USER MOD Set 2.1: A 549 CYS SG : rot -51:sc= -0.161 USER MOD Set 2.2: A 552 CYS SG : rot 132:sc= 1.06 USER MOD Set 2.3: A 569 HIS : no HD1:sc= -3.99 K(o=-5,f=-9.7!) USER MOD Set 2.4: A 572 HIS : no HD1:sc= -1.86! K(o=-5!,f=-10) USER MOD Set 3.1: A 564 MET CE :methyl -106:sc= -0.145 (180deg=-3.47!) USER MOD Set 3.2: A 566 LYS NZ :NH3+ -128:sc= -0.029 (180deg=-0.339) USER MOD Single : A 547 SER OG : rot 160:sc= -0.257 USER MOD Single : A 550 SER OG : rot -60:sc= -0.157 USER MOD Single : A 553 GLN :FLIP amide:sc= -2.36 F(o=-5.3!,f=-2.4) USER MOD Single : A 554 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00368) USER MOD Single : A 557 THR OG1 : rot 44:sc= 0.558 USER MOD Single : A 560 CYS SG : rot 18:sc= 0.839 USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD Single : A 567 LYS NZ :NH3+ -104:sc= -0.0208 (180deg=-1.62!) USER MOD Single : A 580 LYS NZ :NH3+ 151:sc= -0.0411 (180deg=-0.357) USER MOD Single : A 581 GLN :FLIP amide:sc= 0 F(o=-0.59,f=0) USER MOD Single : A 583 ASN : amide:sc= -1.66 K(o=-1.7,f=-2.9!) USER MOD Single : A 584 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.284) USER MOD Single : A 586 THR OG1 : rot 180:sc= 0 USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 GLN :FLIP amide:sc= -0.629 F(o=-2.7,f=-0.63) USER MOD Single : A 591 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 593 LYS NZ :NH3+ 151:sc= 0.968 (180deg=-2.2!) USER MOD Single : A 595 TYR OH : rot 30:sc= 0 USER MOD Single : A 597 GLN :FLIP amide:sc= -2.06 F(o=-5.4,f=-2.1) USER MOD Single : A 602 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 605 CYS SG : rot 180:sc= -0.0618 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 547 48.280 -0.564 -7.713 1.00 0.00 N ATOM 110 CA SER A 547 48.610 -0.351 -6.273 1.00 0.00 C ATOM 111 C SER A 547 49.199 1.046 -6.080 1.00 0.00 C ATOM 112 O SER A 547 50.149 1.420 -6.738 1.00 0.00 O ATOM 113 CB SER A 547 49.639 -1.396 -5.847 1.00 0.00 C ATOM 114 OG SER A 547 49.041 -2.301 -4.929 1.00 0.00 O ATOM 0 HA SER A 547 47.707 -0.445 -5.670 1.00 0.00 H new ATOM 0 HB2 SER A 547 50.008 -1.936 -6.719 1.00 0.00 H new ATOM 0 HB3 SER A 547 50.499 -0.909 -5.387 1.00 0.00 H new ATOM 0 HG SER A 547 49.563 -3.130 -4.900 1.00 0.00 H new ATOM 120 N LEU A 548 48.649 1.821 -5.183 1.00 0.00 N ATOM 121 CA LEU A 548 49.188 3.193 -4.955 1.00 0.00 C ATOM 122 C LEU A 548 50.531 3.104 -4.232 1.00 0.00 C ATOM 123 O LEU A 548 50.704 2.329 -3.312 1.00 0.00 O ATOM 124 CB LEU A 548 48.209 4.003 -4.097 1.00 0.00 C ATOM 125 CG LEU A 548 47.159 4.671 -4.992 1.00 0.00 C ATOM 126 CD1 LEU A 548 46.468 3.620 -5.863 1.00 0.00 C ATOM 127 CD2 LEU A 548 46.115 5.371 -4.116 1.00 0.00 C ATOM 0 H LEU A 548 47.852 1.564 -4.600 1.00 0.00 H new ATOM 0 HA LEU A 548 49.320 3.685 -5.918 1.00 0.00 H new ATOM 0 HB2 LEU A 548 47.720 3.350 -3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 548 48.750 4.760 -3.529 1.00 0.00 H new ATOM 0 HG LEU A 548 47.650 5.401 -5.635 1.00 0.00 H new ATOM 0 HD11 LEU A 548 45.724 4.104 -6.495 1.00 0.00 H new ATOM 0 HD12 LEU A 548 47.208 3.123 -6.489 1.00 0.00 H new ATOM 0 HD13 LEU A 548 45.979 2.884 -5.225 1.00 0.00 H new ATOM 0 HD21 LEU A 548 45.367 5.847 -4.751 1.00 0.00 H new ATOM 0 HD22 LEU A 548 45.630 4.638 -3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 548 46.604 6.127 -3.502 1.00 0.00 H new ATOM 139 N CYS A 549 51.476 3.910 -4.632 1.00 0.00 N ATOM 140 CA CYS A 549 52.804 3.900 -3.966 1.00 0.00 C ATOM 141 C CYS A 549 52.686 4.696 -2.680 1.00 0.00 C ATOM 142 O CYS A 549 52.502 5.897 -2.707 1.00 0.00 O ATOM 143 CB CYS A 549 53.841 4.551 -4.889 1.00 0.00 C ATOM 144 SG CYS A 549 55.071 5.476 -3.919 1.00 0.00 S ATOM 0 H CYS A 549 51.382 4.578 -5.397 1.00 0.00 H new ATOM 0 HA CYS A 549 53.119 2.879 -3.750 1.00 0.00 H new ATOM 0 HB2 CYS A 549 54.340 3.785 -5.482 1.00 0.00 H new ATOM 0 HB3 CYS A 549 53.343 5.222 -5.589 1.00 0.00 H new ATOM 0 HG CYS A 549 54.462 6.281 -3.100 1.00 0.00 H new ATOM 149 N SER A 550 52.776 4.047 -1.553 1.00 0.00 N ATOM 150 CA SER A 550 52.661 4.792 -0.275 1.00 0.00 C ATOM 151 C SER A 550 53.637 5.963 -0.331 1.00 0.00 C ATOM 152 O SER A 550 54.839 5.789 -0.383 1.00 0.00 O ATOM 153 CB SER A 550 52.990 3.882 0.904 1.00 0.00 C ATOM 154 OG SER A 550 52.118 2.760 0.888 1.00 0.00 O ATOM 0 H SER A 550 52.923 3.042 -1.464 1.00 0.00 H new ATOM 0 HA SER A 550 51.642 5.154 -0.138 1.00 0.00 H new ATOM 0 HB2 SER A 550 54.027 3.552 0.845 1.00 0.00 H new ATOM 0 HB3 SER A 550 52.882 4.428 1.841 1.00 0.00 H new ATOM 0 HG SER A 550 51.190 3.066 0.961 1.00 0.00 H new ATOM 160 N GLY A 551 53.115 7.149 -0.376 1.00 0.00 N ATOM 161 CA GLY A 551 53.975 8.359 -0.492 1.00 0.00 C ATOM 162 C GLY A 551 53.551 9.105 -1.756 1.00 0.00 C ATOM 163 O GLY A 551 53.637 10.314 -1.841 1.00 0.00 O ATOM 0 H GLY A 551 52.114 7.339 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 551 53.861 8.996 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 551 55.027 8.078 -0.547 1.00 0.00 H new ATOM 167 N CYS A 552 53.079 8.373 -2.737 1.00 0.00 N ATOM 168 CA CYS A 552 52.623 8.998 -4.012 1.00 0.00 C ATOM 169 C CYS A 552 51.098 8.951 -4.083 1.00 0.00 C ATOM 170 O CYS A 552 50.475 9.775 -4.721 1.00 0.00 O ATOM 171 CB CYS A 552 53.186 8.207 -5.193 1.00 0.00 C ATOM 172 SG CYS A 552 54.760 8.924 -5.707 1.00 0.00 S ATOM 0 H CYS A 552 52.991 7.357 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 552 52.969 10.031 -4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 552 53.325 7.163 -4.911 1.00 0.00 H new ATOM 0 HB3 CYS A 552 52.480 8.222 -6.023 1.00 0.00 H new ATOM 0 HG CYS A 552 55.647 7.981 -5.830 1.00 0.00 H new ATOM 177 N GLN A 553 50.497 7.976 -3.446 1.00 0.00 N ATOM 178 CA GLN A 553 49.010 7.845 -3.484 1.00 0.00 C ATOM 179 C GLN A 553 48.562 7.706 -4.942 1.00 0.00 C ATOM 180 O GLN A 553 47.464 8.075 -5.310 1.00 0.00 O ATOM 181 CB GLN A 553 48.359 9.078 -2.846 1.00 0.00 C ATOM 182 CG GLN A 553 48.644 9.084 -1.340 1.00 0.00 C ATOM 183 CD GLN A 553 50.083 9.541 -1.082 1.00 0.00 C ATOM 184 OE1 GLN A 553 50.824 8.872 -0.243 1.00 0.00 O flip ATOM 185 NE2 GLN A 553 50.536 10.516 -1.647 1.00 0.00 N flip ATOM 0 H GLN A 553 50.977 7.262 -2.898 1.00 0.00 H new ATOM 0 HA GLN A 553 48.703 6.963 -2.922 1.00 0.00 H new ATOM 0 HB2 GLN A 553 48.749 9.987 -3.304 1.00 0.00 H new ATOM 0 HB3 GLN A 553 47.284 9.068 -3.024 1.00 0.00 H new ATOM 0 HG2 GLN A 553 47.946 9.749 -0.832 1.00 0.00 H new ATOM 0 HG3 GLN A 553 48.491 8.086 -0.928 1.00 0.00 H new ATOM 0 HE21 GLN A 553 49.957 11.040 -2.303 1.00 0.00 H new ATOM 0 HE22 GLN A 553 51.495 10.811 -1.465 1.00 0.00 H new ATOM 194 N LYS A 554 49.417 7.159 -5.767 1.00 0.00 N ATOM 195 CA LYS A 554 49.082 6.963 -7.204 1.00 0.00 C ATOM 196 C LYS A 554 49.494 5.543 -7.595 1.00 0.00 C ATOM 197 O LYS A 554 50.515 5.054 -7.148 1.00 0.00 O ATOM 198 CB LYS A 554 49.852 7.976 -8.060 1.00 0.00 C ATOM 199 CG LYS A 554 49.339 9.392 -7.778 1.00 0.00 C ATOM 200 CD LYS A 554 47.894 9.525 -8.270 1.00 0.00 C ATOM 201 CE LYS A 554 47.514 11.006 -8.355 1.00 0.00 C ATOM 202 NZ LYS A 554 47.396 11.568 -6.978 1.00 0.00 N ATOM 0 H LYS A 554 50.347 6.836 -5.499 1.00 0.00 H new ATOM 0 HA LYS A 554 48.014 7.109 -7.366 1.00 0.00 H new ATOM 0 HB2 LYS A 554 50.918 7.915 -7.840 1.00 0.00 H new ATOM 0 HB3 LYS A 554 49.730 7.739 -9.117 1.00 0.00 H new ATOM 0 HG2 LYS A 554 49.390 9.602 -6.710 1.00 0.00 H new ATOM 0 HG3 LYS A 554 49.972 10.125 -8.278 1.00 0.00 H new ATOM 0 HD2 LYS A 554 47.788 9.055 -9.248 1.00 0.00 H new ATOM 0 HD3 LYS A 554 47.219 9.004 -7.591 1.00 0.00 H new ATOM 0 HE2 LYS A 554 48.268 11.554 -8.920 1.00 0.00 H new ATOM 0 HE3 LYS A 554 46.570 11.120 -8.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 554 47.121 12.569 -7.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 554 46.673 11.040 -6.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 554 48.311 11.487 -6.490 1.00 0.00 H new ATOM 216 N PRO A 555 48.706 4.877 -8.403 1.00 0.00 N ATOM 217 CA PRO A 555 49.014 3.484 -8.819 1.00 0.00 C ATOM 218 C PRO A 555 50.470 3.269 -9.223 1.00 0.00 C ATOM 219 O PRO A 555 51.164 4.179 -9.635 1.00 0.00 O ATOM 220 CB PRO A 555 48.084 3.282 -10.005 1.00 0.00 C ATOM 221 CG PRO A 555 47.008 4.373 -9.956 1.00 0.00 C ATOM 222 CD PRO A 555 47.458 5.458 -8.967 1.00 0.00 C ATOM 0 HA PRO A 555 48.870 2.776 -8.003 1.00 0.00 H new ATOM 0 HB2 PRO A 555 48.641 3.339 -10.940 1.00 0.00 H new ATOM 0 HB3 PRO A 555 47.626 2.294 -9.966 1.00 0.00 H new ATOM 0 HG2 PRO A 555 46.859 4.802 -10.947 1.00 0.00 H new ATOM 0 HG3 PRO A 555 46.053 3.949 -9.645 1.00 0.00 H new ATOM 0 HD2 PRO A 555 47.642 6.410 -9.464 1.00 0.00 H new ATOM 0 HD3 PRO A 555 46.710 5.640 -8.196 1.00 0.00 H new ATOM 230 N ILE A 556 50.924 2.057 -9.095 1.00 0.00 N ATOM 231 CA ILE A 556 52.327 1.725 -9.447 1.00 0.00 C ATOM 232 C ILE A 556 52.334 0.911 -10.744 1.00 0.00 C ATOM 233 O ILE A 556 52.135 -0.289 -10.740 1.00 0.00 O ATOM 234 CB ILE A 556 52.926 0.911 -8.298 1.00 0.00 C ATOM 235 CG1 ILE A 556 53.067 1.814 -7.063 1.00 0.00 C ATOM 236 CG2 ILE A 556 54.301 0.373 -8.703 1.00 0.00 C ATOM 237 CD1 ILE A 556 53.092 0.962 -5.790 1.00 0.00 C ATOM 0 H ILE A 556 50.372 1.270 -8.755 1.00 0.00 H new ATOM 0 HA ILE A 556 52.918 2.628 -9.599 1.00 0.00 H new ATOM 0 HB ILE A 556 52.271 0.071 -8.067 1.00 0.00 H new ATOM 0 HG12 ILE A 556 53.982 2.402 -7.135 1.00 0.00 H new ATOM 0 HG13 ILE A 556 52.237 2.520 -7.022 1.00 0.00 H new ATOM 0 HG21 ILE A 556 54.722 -0.206 -7.881 1.00 0.00 H new ATOM 0 HG22 ILE A 556 54.198 -0.265 -9.580 1.00 0.00 H new ATOM 0 HG23 ILE A 556 54.963 1.206 -8.937 1.00 0.00 H new ATOM 0 HD11 ILE A 556 53.192 1.611 -4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 556 52.165 0.394 -5.714 1.00 0.00 H new ATOM 0 HD13 ILE A 556 53.937 0.274 -5.829 1.00 0.00 H new ATOM 249 N THR A 557 52.551 1.564 -11.856 1.00 0.00 N ATOM 250 CA THR A 557 52.561 0.844 -13.163 1.00 0.00 C ATOM 251 C THR A 557 53.925 0.183 -13.378 1.00 0.00 C ATOM 252 O THR A 557 54.908 0.838 -13.666 1.00 0.00 O ATOM 253 CB THR A 557 52.283 1.841 -14.292 1.00 0.00 C ATOM 254 OG1 THR A 557 53.173 2.943 -14.180 1.00 0.00 O ATOM 255 CG2 THR A 557 50.837 2.337 -14.192 1.00 0.00 C ATOM 0 H THR A 557 52.722 2.568 -11.915 1.00 0.00 H new ATOM 0 HA THR A 557 51.790 0.074 -13.161 1.00 0.00 H new ATOM 0 HB THR A 557 52.432 1.351 -15.254 1.00 0.00 H new ATOM 0 HG1 THR A 557 54.075 2.616 -13.981 1.00 0.00 H new ATOM 0 HG21 THR A 557 50.639 3.047 -14.995 1.00 0.00 H new ATOM 0 HG22 THR A 557 50.155 1.491 -14.279 1.00 0.00 H new ATOM 0 HG23 THR A 557 50.686 2.827 -13.230 1.00 0.00 H new ATOM 263 N GLY A 558 53.985 -1.114 -13.226 1.00 0.00 N ATOM 264 CA GLY A 558 55.270 -1.850 -13.403 1.00 0.00 C ATOM 265 C GLY A 558 55.558 -2.628 -12.123 1.00 0.00 C ATOM 266 O GLY A 558 54.651 -3.054 -11.433 1.00 0.00 O ATOM 0 H GLY A 558 53.187 -1.701 -12.984 1.00 0.00 H new ATOM 0 HA2 GLY A 558 55.204 -2.529 -14.253 1.00 0.00 H new ATOM 0 HA3 GLY A 558 56.081 -1.153 -13.614 1.00 0.00 H new ATOM 270 N ARG A 559 56.806 -2.806 -11.783 1.00 0.00 N ATOM 271 CA ARG A 559 57.132 -3.540 -10.530 1.00 0.00 C ATOM 272 C ARG A 559 56.578 -2.746 -9.349 1.00 0.00 C ATOM 273 O ARG A 559 56.251 -1.583 -9.479 1.00 0.00 O ATOM 274 CB ARG A 559 58.651 -3.681 -10.395 1.00 0.00 C ATOM 275 CG ARG A 559 59.121 -4.928 -11.150 1.00 0.00 C ATOM 276 CD ARG A 559 59.268 -6.099 -10.175 1.00 0.00 C ATOM 277 NE ARG A 559 59.240 -7.383 -10.935 1.00 0.00 N ATOM 278 CZ ARG A 559 59.632 -8.495 -10.371 1.00 0.00 C ATOM 279 NH1 ARG A 559 59.604 -9.609 -11.047 1.00 0.00 N ATOM 280 NH2 ARG A 559 60.051 -8.495 -9.135 1.00 0.00 N ATOM 0 H ARG A 559 57.610 -2.476 -12.317 1.00 0.00 H new ATOM 0 HA ARG A 559 56.689 -4.536 -10.551 1.00 0.00 H new ATOM 0 HB2 ARG A 559 59.145 -2.795 -10.793 1.00 0.00 H new ATOM 0 HB3 ARG A 559 58.927 -3.755 -9.343 1.00 0.00 H new ATOM 0 HG2 ARG A 559 58.406 -5.182 -11.932 1.00 0.00 H new ATOM 0 HG3 ARG A 559 60.074 -4.730 -11.641 1.00 0.00 H new ATOM 0 HD2 ARG A 559 60.203 -6.011 -9.622 1.00 0.00 H new ATOM 0 HD3 ARG A 559 58.461 -6.080 -9.442 1.00 0.00 H new ATOM 0 HE ARG A 559 58.913 -7.393 -11.901 1.00 0.00 H new ATOM 0 HH11 ARG A 559 59.277 -9.611 -12.013 1.00 0.00 H new ATOM 0 HH12 ARG A 559 59.909 -10.479 -10.610 1.00 0.00 H new ATOM 0 HH21 ARG A 559 60.074 -7.624 -8.604 1.00 0.00 H new ATOM 0 HH22 ARG A 559 60.356 -9.366 -8.700 1.00 0.00 H new ATOM 294 N CYS A 560 56.458 -3.357 -8.204 1.00 0.00 N ATOM 295 CA CYS A 560 55.913 -2.618 -7.032 1.00 0.00 C ATOM 296 C CYS A 560 56.377 -3.276 -5.737 1.00 0.00 C ATOM 297 O CYS A 560 56.370 -4.485 -5.600 1.00 0.00 O ATOM 298 CB CYS A 560 54.385 -2.624 -7.092 1.00 0.00 C ATOM 299 SG CYS A 560 53.770 -4.305 -6.817 1.00 0.00 S ATOM 0 H CYS A 560 56.712 -4.329 -8.029 1.00 0.00 H new ATOM 0 HA CYS A 560 56.276 -1.590 -7.057 1.00 0.00 H new ATOM 0 HB2 CYS A 560 53.979 -1.950 -6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 560 54.048 -2.257 -8.062 1.00 0.00 H new ATOM 0 HG CYS A 560 54.703 -5.024 -6.267 1.00 0.00 H new ATOM 305 N ILE A 561 56.776 -2.481 -4.784 1.00 0.00 N ATOM 306 CA ILE A 561 57.241 -3.038 -3.485 1.00 0.00 C ATOM 307 C ILE A 561 56.059 -3.119 -2.520 1.00 0.00 C ATOM 308 O ILE A 561 55.151 -2.314 -2.573 1.00 0.00 O ATOM 309 CB ILE A 561 58.318 -2.127 -2.885 1.00 0.00 C ATOM 310 CG1 ILE A 561 59.194 -1.548 -4.007 1.00 0.00 C ATOM 311 CG2 ILE A 561 59.183 -2.933 -1.913 1.00 0.00 C ATOM 312 CD1 ILE A 561 59.887 -2.679 -4.774 1.00 0.00 C ATOM 0 H ILE A 561 56.800 -1.463 -4.850 1.00 0.00 H new ATOM 0 HA ILE A 561 57.657 -4.032 -3.648 1.00 0.00 H new ATOM 0 HB ILE A 561 57.841 -1.307 -2.349 1.00 0.00 H new ATOM 0 HG12 ILE A 561 58.581 -0.958 -4.689 1.00 0.00 H new ATOM 0 HG13 ILE A 561 59.940 -0.874 -3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 561 59.949 -2.286 -1.486 1.00 0.00 H new ATOM 0 HG22 ILE A 561 58.558 -3.332 -1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 561 59.659 -3.756 -2.446 1.00 0.00 H new ATOM 0 HD11 ILE A 561 60.505 -2.256 -5.566 1.00 0.00 H new ATOM 0 HD12 ILE A 561 60.515 -3.251 -4.091 1.00 0.00 H new ATOM 0 HD13 ILE A 561 59.135 -3.336 -5.212 1.00 0.00 H new ATOM 324 N THR A 562 56.072 -4.078 -1.634 1.00 0.00 N ATOM 325 CA THR A 562 54.959 -4.212 -0.651 1.00 0.00 C ATOM 326 C THR A 562 55.551 -4.305 0.753 1.00 0.00 C ATOM 327 O THR A 562 56.102 -5.318 1.141 1.00 0.00 O ATOM 328 CB THR A 562 54.148 -5.475 -0.952 1.00 0.00 C ATOM 329 OG1 THR A 562 53.597 -5.380 -2.259 1.00 0.00 O ATOM 330 CG2 THR A 562 53.017 -5.616 0.071 1.00 0.00 C ATOM 0 H THR A 562 56.809 -4.778 -1.549 1.00 0.00 H new ATOM 0 HA THR A 562 54.301 -3.346 -0.720 1.00 0.00 H new ATOM 0 HB THR A 562 54.799 -6.348 -0.892 1.00 0.00 H new ATOM 0 HG1 THR A 562 53.079 -6.188 -2.455 1.00 0.00 H new ATOM 0 HG21 THR A 562 52.441 -6.516 -0.145 1.00 0.00 H new ATOM 0 HG22 THR A 562 53.440 -5.688 1.073 1.00 0.00 H new ATOM 0 HG23 THR A 562 52.364 -4.745 0.014 1.00 0.00 H new ATOM 338 N ALA A 563 55.444 -3.253 1.515 1.00 0.00 N ATOM 339 CA ALA A 563 56.001 -3.268 2.895 1.00 0.00 C ATOM 340 C ALA A 563 54.926 -3.758 3.867 1.00 0.00 C ATOM 341 O ALA A 563 54.301 -4.777 3.644 1.00 0.00 O ATOM 342 CB ALA A 563 56.447 -1.852 3.271 1.00 0.00 C ATOM 0 H ALA A 563 54.993 -2.380 1.240 1.00 0.00 H new ATOM 0 HA ALA A 563 56.859 -3.939 2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 563 56.856 -1.856 4.281 1.00 0.00 H new ATOM 0 HB2 ALA A 563 57.211 -1.513 2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 563 55.592 -1.178 3.229 1.00 0.00 H new ATOM 348 N MET A 564 54.702 -3.040 4.935 1.00 0.00 N ATOM 349 CA MET A 564 53.661 -3.453 5.916 1.00 0.00 C ATOM 350 C MET A 564 52.289 -3.213 5.290 1.00 0.00 C ATOM 351 O MET A 564 51.505 -2.414 5.766 1.00 0.00 O ATOM 352 CB MET A 564 53.798 -2.608 7.179 1.00 0.00 C ATOM 353 CG MET A 564 55.182 -2.825 7.796 1.00 0.00 C ATOM 354 SD MET A 564 55.539 -1.488 8.962 1.00 0.00 S ATOM 355 CE MET A 564 56.344 -0.367 7.790 1.00 0.00 C ATOM 0 H MET A 564 55.199 -2.181 5.170 1.00 0.00 H new ATOM 0 HA MET A 564 53.778 -4.506 6.173 1.00 0.00 H new ATOM 0 HB2 MET A 564 53.657 -1.554 6.940 1.00 0.00 H new ATOM 0 HB3 MET A 564 53.023 -2.879 7.896 1.00 0.00 H new ATOM 0 HG2 MET A 564 55.217 -3.787 8.307 1.00 0.00 H new ATOM 0 HG3 MET A 564 55.941 -2.852 7.014 1.00 0.00 H new ATOM 0 HE1 MET A 564 57.419 -0.366 7.968 1.00 0.00 H new ATOM 0 HE2 MET A 564 56.145 -0.701 6.772 1.00 0.00 H new ATOM 0 HE3 MET A 564 55.953 0.642 7.924 1.00 0.00 H new ATOM 365 N ALA A 565 52.021 -3.880 4.202 1.00 0.00 N ATOM 366 CA ALA A 565 50.724 -3.696 3.485 1.00 0.00 C ATOM 367 C ALA A 565 50.794 -2.388 2.695 1.00 0.00 C ATOM 368 O ALA A 565 49.956 -2.106 1.860 1.00 0.00 O ATOM 369 CB ALA A 565 49.559 -3.645 4.482 1.00 0.00 C ATOM 0 H ALA A 565 52.654 -4.555 3.772 1.00 0.00 H new ATOM 0 HA ALA A 565 50.554 -4.536 2.811 1.00 0.00 H new ATOM 0 HB1 ALA A 565 48.623 -3.510 3.941 1.00 0.00 H new ATOM 0 HB2 ALA A 565 49.522 -4.577 5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 565 49.704 -2.811 5.169 1.00 0.00 H new ATOM 375 N LYS A 566 51.805 -1.596 2.952 1.00 0.00 N ATOM 376 CA LYS A 566 51.965 -0.306 2.224 1.00 0.00 C ATOM 377 C LYS A 566 52.797 -0.546 0.966 1.00 0.00 C ATOM 378 O LYS A 566 53.832 -1.182 1.010 1.00 0.00 O ATOM 379 CB LYS A 566 52.688 0.698 3.125 1.00 0.00 C ATOM 380 CG LYS A 566 51.668 1.635 3.778 1.00 0.00 C ATOM 381 CD LYS A 566 52.403 2.673 4.629 1.00 0.00 C ATOM 382 CE LYS A 566 52.958 2.004 5.891 1.00 0.00 C ATOM 383 NZ LYS A 566 54.424 1.785 5.735 1.00 0.00 N ATOM 0 H LYS A 566 52.531 -1.792 3.641 1.00 0.00 H new ATOM 0 HA LYS A 566 50.986 0.089 1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 566 53.254 0.170 3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 566 53.404 1.275 2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 566 51.072 2.132 3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 566 50.977 1.063 4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 566 53.215 3.119 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 566 51.724 3.481 4.902 1.00 0.00 H new ATOM 0 HE2 LYS A 566 52.764 2.630 6.762 1.00 0.00 H new ATOM 0 HE3 LYS A 566 52.454 1.053 6.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 566 54.650 0.791 5.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 566 54.707 2.010 4.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 566 54.939 2.401 6.396 1.00 0.00 H new ATOM 397 N LYS A 567 52.353 -0.049 -0.157 1.00 0.00 N ATOM 398 CA LYS A 567 53.117 -0.255 -1.417 1.00 0.00 C ATOM 399 C LYS A 567 54.034 0.938 -1.659 1.00 0.00 C ATOM 400 O LYS A 567 53.950 1.942 -0.986 1.00 0.00 O ATOM 401 CB LYS A 567 52.141 -0.406 -2.584 1.00 0.00 C ATOM 402 CG LYS A 567 51.616 -1.842 -2.622 1.00 0.00 C ATOM 403 CD LYS A 567 50.998 -2.198 -1.265 1.00 0.00 C ATOM 404 CE LYS A 567 50.042 -3.379 -1.430 1.00 0.00 C ATOM 405 NZ LYS A 567 49.891 -4.082 -0.125 1.00 0.00 N ATOM 0 H LYS A 567 51.493 0.491 -0.254 1.00 0.00 H new ATOM 0 HA LYS A 567 53.721 -1.158 -1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 567 51.312 0.293 -2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 567 52.639 -0.164 -3.523 1.00 0.00 H new ATOM 0 HG2 LYS A 567 50.872 -1.947 -3.411 1.00 0.00 H new ATOM 0 HG3 LYS A 567 52.428 -2.531 -2.856 1.00 0.00 H new ATOM 0 HD2 LYS A 567 51.783 -2.450 -0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 567 50.463 -1.338 -0.861 1.00 0.00 H new ATOM 0 HE2 LYS A 567 49.071 -3.029 -1.781 1.00 0.00 H new ATOM 0 HE3 LYS A 567 50.424 -4.067 -2.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 50.441 -4.964 -0.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 50.239 -3.470 0.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 48.888 -4.303 0.036 1.00 0.00 H new ATOM 419 N PHE A 568 54.916 0.826 -2.612 1.00 0.00 N ATOM 420 CA PHE A 568 55.858 1.945 -2.905 1.00 0.00 C ATOM 421 C PHE A 568 56.377 1.799 -4.330 1.00 0.00 C ATOM 422 O PHE A 568 56.728 0.714 -4.753 1.00 0.00 O ATOM 423 CB PHE A 568 57.070 1.861 -1.967 1.00 0.00 C ATOM 424 CG PHE A 568 56.694 2.236 -0.551 1.00 0.00 C ATOM 425 CD1 PHE A 568 56.295 1.243 0.353 1.00 0.00 C ATOM 426 CD2 PHE A 568 56.765 3.571 -0.137 1.00 0.00 C ATOM 427 CE1 PHE A 568 55.966 1.585 1.670 1.00 0.00 C ATOM 428 CE2 PHE A 568 56.434 3.913 1.180 1.00 0.00 C ATOM 429 CZ PHE A 568 56.035 2.920 2.083 1.00 0.00 C ATOM 0 H PHE A 568 55.027 0.003 -3.205 1.00 0.00 H new ATOM 0 HA PHE A 568 55.334 2.891 -2.771 1.00 0.00 H new ATOM 0 HB2 PHE A 568 57.475 0.849 -1.982 1.00 0.00 H new ATOM 0 HB3 PHE A 568 57.857 2.525 -2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 568 56.241 0.213 0.034 1.00 0.00 H new ATOM 0 HD2 PHE A 568 57.075 4.337 -0.833 1.00 0.00 H new ATOM 0 HE1 PHE A 568 55.659 0.819 2.367 1.00 0.00 H new ATOM 0 HE2 PHE A 568 56.487 4.943 1.499 1.00 0.00 H new ATOM 0 HZ PHE A 568 55.780 3.185 3.099 1.00 0.00 H new ATOM 439 N HIS A 569 56.478 2.876 -5.065 1.00 0.00 N ATOM 440 CA HIS A 569 57.036 2.757 -6.438 1.00 0.00 C ATOM 441 C HIS A 569 58.435 2.157 -6.283 1.00 0.00 C ATOM 442 O HIS A 569 59.182 2.570 -5.418 1.00 0.00 O ATOM 443 CB HIS A 569 57.155 4.140 -7.092 1.00 0.00 C ATOM 444 CG HIS A 569 55.840 4.550 -7.699 1.00 0.00 C ATOM 445 ND1 HIS A 569 55.129 5.640 -7.230 1.00 0.00 N ATOM 446 CD2 HIS A 569 55.105 4.042 -8.742 1.00 0.00 C ATOM 447 CE1 HIS A 569 54.018 5.757 -7.980 1.00 0.00 C ATOM 448 NE2 HIS A 569 53.956 4.807 -8.916 1.00 0.00 N ATOM 0 H HIS A 569 56.203 3.815 -4.778 1.00 0.00 H new ATOM 0 HA HIS A 569 56.391 2.141 -7.064 1.00 0.00 H new ATOM 0 HB2 HIS A 569 57.464 4.875 -6.349 1.00 0.00 H new ATOM 0 HB3 HIS A 569 57.927 4.120 -7.861 1.00 0.00 H new ATOM 0 HD2 HIS A 569 55.377 3.182 -9.335 1.00 0.00 H new ATOM 0 HE1 HIS A 569 53.270 6.524 -7.842 1.00 0.00 H new ATOM 0 HE2 HIS A 569 53.222 4.671 -9.611 1.00 0.00 H new ATOM 456 N PRO A 570 58.790 1.188 -7.084 1.00 0.00 N ATOM 457 CA PRO A 570 60.134 0.551 -6.978 1.00 0.00 C ATOM 458 C PRO A 570 61.275 1.576 -6.922 1.00 0.00 C ATOM 459 O PRO A 570 62.413 1.239 -6.657 1.00 0.00 O ATOM 460 CB PRO A 570 60.188 -0.286 -8.252 1.00 0.00 C ATOM 461 CG PRO A 570 58.752 -0.453 -8.763 1.00 0.00 C ATOM 462 CD PRO A 570 57.894 0.654 -8.144 1.00 0.00 C ATOM 0 HA PRO A 570 60.263 -0.025 -6.061 1.00 0.00 H new ATOM 0 HB2 PRO A 570 60.807 0.203 -9.004 1.00 0.00 H new ATOM 0 HB3 PRO A 570 60.638 -1.258 -8.052 1.00 0.00 H new ATOM 0 HG2 PRO A 570 58.726 -0.391 -9.851 1.00 0.00 H new ATOM 0 HG3 PRO A 570 58.363 -1.434 -8.490 1.00 0.00 H new ATOM 0 HD2 PRO A 570 57.626 1.418 -8.874 1.00 0.00 H new ATOM 0 HD3 PRO A 570 56.962 0.265 -7.732 1.00 0.00 H new ATOM 470 N GLU A 571 60.967 2.824 -7.155 1.00 0.00 N ATOM 471 CA GLU A 571 62.008 3.890 -7.106 1.00 0.00 C ATOM 472 C GLU A 571 61.721 4.838 -5.932 1.00 0.00 C ATOM 473 O GLU A 571 62.562 5.627 -5.548 1.00 0.00 O ATOM 474 CB GLU A 571 61.985 4.682 -8.416 1.00 0.00 C ATOM 475 CG GLU A 571 60.601 5.308 -8.611 1.00 0.00 C ATOM 476 CD GLU A 571 60.623 6.240 -9.824 1.00 0.00 C ATOM 477 OE1 GLU A 571 60.764 7.436 -9.625 1.00 0.00 O ATOM 478 OE2 GLU A 571 60.495 5.743 -10.931 1.00 0.00 O ATOM 0 H GLU A 571 60.028 3.153 -7.380 1.00 0.00 H new ATOM 0 HA GLU A 571 62.988 3.433 -6.971 1.00 0.00 H new ATOM 0 HB2 GLU A 571 62.748 5.460 -8.396 1.00 0.00 H new ATOM 0 HB3 GLU A 571 62.220 4.026 -9.254 1.00 0.00 H new ATOM 0 HG2 GLU A 571 59.855 4.527 -8.754 1.00 0.00 H new ATOM 0 HG3 GLU A 571 60.314 5.864 -7.718 1.00 0.00 H new ATOM 485 N HIS A 572 60.541 4.766 -5.358 1.00 0.00 N ATOM 486 CA HIS A 572 60.209 5.666 -4.210 1.00 0.00 C ATOM 487 C HIS A 572 60.353 4.892 -2.903 1.00 0.00 C ATOM 488 O HIS A 572 60.368 5.464 -1.830 1.00 0.00 O ATOM 489 CB HIS A 572 58.776 6.194 -4.353 1.00 0.00 C ATOM 490 CG HIS A 572 58.706 7.071 -5.575 1.00 0.00 C ATOM 491 ND1 HIS A 572 57.513 7.383 -6.219 1.00 0.00 N ATOM 492 CD2 HIS A 572 59.691 7.708 -6.291 1.00 0.00 C ATOM 493 CE1 HIS A 572 57.817 8.169 -7.270 1.00 0.00 C ATOM 494 NE2 HIS A 572 59.127 8.396 -7.356 1.00 0.00 N ATOM 0 H HIS A 572 59.798 4.125 -5.635 1.00 0.00 H new ATOM 0 HA HIS A 572 60.894 6.514 -4.206 1.00 0.00 H new ATOM 0 HB2 HIS A 572 58.075 5.365 -4.442 1.00 0.00 H new ATOM 0 HB3 HIS A 572 58.491 6.759 -3.465 1.00 0.00 H new ATOM 0 HD2 HIS A 572 60.745 7.678 -6.060 1.00 0.00 H new ATOM 0 HE1 HIS A 572 57.087 8.567 -7.959 1.00 0.00 H new ATOM 0 HE2 HIS A 572 59.612 8.957 -8.056 1.00 0.00 H new ATOM 502 N PHE A 573 60.483 3.596 -2.987 1.00 0.00 N ATOM 503 CA PHE A 573 60.655 2.781 -1.758 1.00 0.00 C ATOM 504 C PHE A 573 62.093 2.944 -1.282 1.00 0.00 C ATOM 505 O PHE A 573 62.967 2.181 -1.643 1.00 0.00 O ATOM 506 CB PHE A 573 60.384 1.310 -2.074 1.00 0.00 C ATOM 507 CG PHE A 573 60.457 0.492 -0.803 1.00 0.00 C ATOM 508 CD1 PHE A 573 61.338 -0.592 -0.719 1.00 0.00 C ATOM 509 CD2 PHE A 573 59.643 0.816 0.289 1.00 0.00 C ATOM 510 CE1 PHE A 573 61.405 -1.351 0.454 1.00 0.00 C ATOM 511 CE2 PHE A 573 59.710 0.058 1.463 1.00 0.00 C ATOM 512 CZ PHE A 573 60.591 -1.027 1.545 1.00 0.00 C ATOM 0 H PHE A 573 60.477 3.067 -3.859 1.00 0.00 H new ATOM 0 HA PHE A 573 59.959 3.109 -0.986 1.00 0.00 H new ATOM 0 HB2 PHE A 573 59.400 1.202 -2.531 1.00 0.00 H new ATOM 0 HB3 PHE A 573 61.113 0.943 -2.796 1.00 0.00 H new ATOM 0 HD1 PHE A 573 61.967 -0.843 -1.561 1.00 0.00 H new ATOM 0 HD2 PHE A 573 58.962 1.652 0.225 1.00 0.00 H new ATOM 0 HE1 PHE A 573 62.085 -2.187 0.518 1.00 0.00 H new ATOM 0 HE2 PHE A 573 59.083 0.310 2.305 1.00 0.00 H new ATOM 0 HZ PHE A 573 60.642 -1.614 2.450 1.00 0.00 H new ATOM 522 N VAL A 574 62.347 3.947 -0.496 1.00 0.00 N ATOM 523 CA VAL A 574 63.735 4.182 -0.010 1.00 0.00 C ATOM 524 C VAL A 574 63.842 3.824 1.474 1.00 0.00 C ATOM 525 O VAL A 574 62.857 3.559 2.137 1.00 0.00 O ATOM 526 CB VAL A 574 64.107 5.655 -0.210 1.00 0.00 C ATOM 527 CG1 VAL A 574 64.043 6.005 -1.701 1.00 0.00 C ATOM 528 CG2 VAL A 574 63.127 6.543 0.564 1.00 0.00 C ATOM 0 H VAL A 574 61.653 4.618 -0.167 1.00 0.00 H new ATOM 0 HA VAL A 574 64.420 3.552 -0.577 1.00 0.00 H new ATOM 0 HB VAL A 574 65.119 5.823 0.159 1.00 0.00 H new ATOM 0 HG11 VAL A 574 64.308 7.053 -1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 574 64.743 5.377 -2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 574 63.032 5.834 -2.072 1.00 0.00 H new ATOM 0 HG21 VAL A 574 63.393 7.590 0.420 1.00 0.00 H new ATOM 0 HG22 VAL A 574 62.115 6.373 0.198 1.00 0.00 H new ATOM 0 HG23 VAL A 574 63.175 6.299 1.625 1.00 0.00 H new ATOM 538 N CYS A 575 65.040 3.814 1.992 1.00 0.00 N ATOM 539 CA CYS A 575 65.246 3.474 3.429 1.00 0.00 C ATOM 540 C CYS A 575 64.827 4.654 4.305 1.00 0.00 C ATOM 541 O CYS A 575 65.247 5.774 4.089 1.00 0.00 O ATOM 542 CB CYS A 575 66.729 3.180 3.659 1.00 0.00 C ATOM 543 SG CYS A 575 67.072 3.091 5.436 1.00 0.00 S ATOM 0 H CYS A 575 65.893 4.029 1.476 1.00 0.00 H new ATOM 0 HA CYS A 575 64.645 2.603 3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 575 67.001 2.239 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 575 67.338 3.959 3.201 1.00 0.00 H new ATOM 0 HG CYS A 575 68.315 2.760 5.622 1.00 0.00 H new ATOM 548 N ALA A 576 64.008 4.412 5.297 1.00 0.00 N ATOM 549 CA ALA A 576 63.570 5.523 6.198 1.00 0.00 C ATOM 550 C ALA A 576 64.746 5.965 7.085 1.00 0.00 C ATOM 551 O ALA A 576 64.582 6.263 8.253 1.00 0.00 O ATOM 552 CB ALA A 576 62.414 5.038 7.077 1.00 0.00 C ATOM 0 H ALA A 576 63.624 3.494 5.522 1.00 0.00 H new ATOM 0 HA ALA A 576 63.238 6.369 5.597 1.00 0.00 H new ATOM 0 HB1 ALA A 576 62.093 5.846 7.735 1.00 0.00 H new ATOM 0 HB2 ALA A 576 61.580 4.731 6.445 1.00 0.00 H new ATOM 0 HB3 ALA A 576 62.744 4.191 7.678 1.00 0.00 H new ATOM 558 N PHE A 577 65.928 6.015 6.526 1.00 0.00 N ATOM 559 CA PHE A 577 67.129 6.442 7.303 1.00 0.00 C ATOM 560 C PHE A 577 68.037 7.249 6.379 1.00 0.00 C ATOM 561 O PHE A 577 68.279 8.421 6.592 1.00 0.00 O ATOM 562 CB PHE A 577 67.884 5.207 7.802 1.00 0.00 C ATOM 563 CG PHE A 577 68.745 5.577 8.987 1.00 0.00 C ATOM 564 CD1 PHE A 577 70.118 5.796 8.814 1.00 0.00 C ATOM 565 CD2 PHE A 577 68.173 5.699 10.260 1.00 0.00 C ATOM 566 CE1 PHE A 577 70.916 6.137 9.912 1.00 0.00 C ATOM 567 CE2 PHE A 577 68.972 6.040 11.357 1.00 0.00 C ATOM 568 CZ PHE A 577 70.344 6.259 11.184 1.00 0.00 C ATOM 0 H PHE A 577 66.113 5.775 5.552 1.00 0.00 H new ATOM 0 HA PHE A 577 66.826 7.045 8.159 1.00 0.00 H new ATOM 0 HB2 PHE A 577 67.177 4.427 8.084 1.00 0.00 H new ATOM 0 HB3 PHE A 577 68.504 4.801 7.003 1.00 0.00 H new ATOM 0 HD1 PHE A 577 70.561 5.702 7.833 1.00 0.00 H new ATOM 0 HD2 PHE A 577 67.115 5.530 10.395 1.00 0.00 H new ATOM 0 HE1 PHE A 577 71.974 6.306 9.778 1.00 0.00 H new ATOM 0 HE2 PHE A 577 68.530 6.134 12.338 1.00 0.00 H new ATOM 0 HZ PHE A 577 70.960 6.522 12.031 1.00 0.00 H new ATOM 578 N CYS A 578 68.528 6.622 5.344 1.00 0.00 N ATOM 579 CA CYS A 578 69.412 7.334 4.377 1.00 0.00 C ATOM 580 C CYS A 578 68.566 7.806 3.192 1.00 0.00 C ATOM 581 O CYS A 578 68.950 8.693 2.455 1.00 0.00 O ATOM 582 CB CYS A 578 70.508 6.383 3.886 1.00 0.00 C ATOM 583 SG CYS A 578 69.801 4.744 3.584 1.00 0.00 S ATOM 0 H CYS A 578 68.353 5.641 5.126 1.00 0.00 H new ATOM 0 HA CYS A 578 69.879 8.192 4.861 1.00 0.00 H new ATOM 0 HB2 CYS A 578 70.957 6.771 2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 578 71.304 6.316 4.628 1.00 0.00 H new ATOM 0 HG CYS A 578 70.174 3.930 4.527 1.00 0.00 H new ATOM 588 N LEU A 579 67.406 7.219 3.021 1.00 0.00 N ATOM 589 CA LEU A 579 66.496 7.616 1.903 1.00 0.00 C ATOM 590 C LEU A 579 67.226 7.530 0.557 1.00 0.00 C ATOM 591 O LEU A 579 66.799 8.107 -0.425 1.00 0.00 O ATOM 592 CB LEU A 579 65.997 9.049 2.127 1.00 0.00 C ATOM 593 CG LEU A 579 65.233 9.127 3.455 1.00 0.00 C ATOM 594 CD1 LEU A 579 66.122 9.763 4.526 1.00 0.00 C ATOM 595 CD2 LEU A 579 63.972 9.977 3.271 1.00 0.00 C ATOM 0 H LEU A 579 67.048 6.473 3.617 1.00 0.00 H new ATOM 0 HA LEU A 579 65.648 6.932 1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 579 66.840 9.740 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 579 65.349 9.352 1.305 1.00 0.00 H new ATOM 0 HG LEU A 579 64.953 8.121 3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 579 65.576 9.817 5.468 1.00 0.00 H new ATOM 0 HD12 LEU A 579 67.019 9.158 4.661 1.00 0.00 H new ATOM 0 HD13 LEU A 579 66.406 10.768 4.214 1.00 0.00 H new ATOM 0 HD21 LEU A 579 63.429 10.032 4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 579 64.253 10.982 2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 579 63.335 9.523 2.512 1.00 0.00 H new ATOM 607 N LYS A 580 68.315 6.808 0.498 1.00 0.00 N ATOM 608 CA LYS A 580 69.057 6.684 -0.791 1.00 0.00 C ATOM 609 C LYS A 580 68.219 5.854 -1.771 1.00 0.00 C ATOM 610 O LYS A 580 67.921 6.282 -2.869 1.00 0.00 O ATOM 611 CB LYS A 580 70.410 6.001 -0.544 1.00 0.00 C ATOM 612 CG LYS A 580 70.195 4.600 0.043 1.00 0.00 C ATOM 613 CD LYS A 580 71.486 4.111 0.707 1.00 0.00 C ATOM 614 CE LYS A 580 71.855 2.729 0.162 1.00 0.00 C ATOM 615 NZ LYS A 580 72.206 2.841 -1.283 1.00 0.00 N ATOM 0 H LYS A 580 68.721 6.301 1.284 1.00 0.00 H new ATOM 0 HA LYS A 580 69.235 7.673 -1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 580 70.966 5.931 -1.479 1.00 0.00 H new ATOM 0 HB3 LYS A 580 71.010 6.602 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 580 69.386 4.622 0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 580 69.896 3.908 -0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 580 72.295 4.816 0.515 1.00 0.00 H new ATOM 0 HD3 LYS A 580 71.355 4.063 1.788 1.00 0.00 H new ATOM 0 HE2 LYS A 580 72.696 2.319 0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 580 71.020 2.040 0.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 580 72.890 2.099 -1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 580 71.347 2.728 -1.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 580 72.626 3.775 -1.467 1.00 0.00 H new ATOM 629 N GLN A 581 67.833 4.673 -1.366 1.00 0.00 N ATOM 630 CA GLN A 581 67.007 3.791 -2.237 1.00 0.00 C ATOM 631 C GLN A 581 66.743 2.497 -1.476 1.00 0.00 C ATOM 632 O GLN A 581 67.444 2.175 -0.536 1.00 0.00 O ATOM 633 CB GLN A 581 67.754 3.475 -3.538 1.00 0.00 C ATOM 634 CG GLN A 581 66.822 3.692 -4.734 1.00 0.00 C ATOM 635 CD GLN A 581 66.544 2.356 -5.423 1.00 0.00 C ATOM 636 OE1 GLN A 581 65.503 1.663 -5.063 1.00 0.00 O flip ATOM 637 NE2 GLN A 581 67.281 1.941 -6.294 1.00 0.00 N flip ATOM 0 H GLN A 581 68.060 4.278 -0.454 1.00 0.00 H new ATOM 0 HA GLN A 581 66.071 4.290 -2.491 1.00 0.00 H new ATOM 0 HB2 GLN A 581 68.633 4.114 -3.629 1.00 0.00 H new ATOM 0 HB3 GLN A 581 68.109 2.445 -3.524 1.00 0.00 H new ATOM 0 HG2 GLN A 581 65.886 4.141 -4.401 1.00 0.00 H new ATOM 0 HG3 GLN A 581 67.276 4.388 -5.439 1.00 0.00 H new ATOM 0 HE21 GLN A 581 68.096 2.486 -6.575 1.00 0.00 H new ATOM 0 HE22 GLN A 581 67.085 1.048 -6.745 1.00 0.00 H new ATOM 646 N LEU A 582 65.742 1.753 -1.856 1.00 0.00 N ATOM 647 CA LEU A 582 65.457 0.491 -1.123 1.00 0.00 C ATOM 648 C LEU A 582 64.601 -0.446 -1.978 1.00 0.00 C ATOM 649 O LEU A 582 63.973 -0.037 -2.936 1.00 0.00 O ATOM 650 CB LEU A 582 64.719 0.828 0.177 1.00 0.00 C ATOM 651 CG LEU A 582 65.053 -0.210 1.246 1.00 0.00 C ATOM 652 CD1 LEU A 582 66.504 -0.043 1.699 1.00 0.00 C ATOM 653 CD2 LEU A 582 64.118 -0.018 2.441 1.00 0.00 C ATOM 0 H LEU A 582 65.116 1.962 -2.634 1.00 0.00 H new ATOM 0 HA LEU A 582 66.397 -0.014 -0.898 1.00 0.00 H new ATOM 0 HB2 LEU A 582 65.005 1.822 0.521 1.00 0.00 H new ATOM 0 HB3 LEU A 582 63.644 0.849 0.001 1.00 0.00 H new ATOM 0 HG LEU A 582 64.923 -1.210 0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 582 66.735 -0.787 2.462 1.00 0.00 H new ATOM 0 HD12 LEU A 582 67.169 -0.179 0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 582 66.643 0.956 2.112 1.00 0.00 H new ATOM 0 HD21 LEU A 582 64.351 -0.756 3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 582 64.251 0.984 2.849 1.00 0.00 H new ATOM 0 HD23 LEU A 582 63.085 -0.144 2.118 1.00 0.00 H new ATOM 665 N ASN A 583 64.580 -1.706 -1.628 1.00 0.00 N ATOM 666 CA ASN A 583 63.776 -2.697 -2.397 1.00 0.00 C ATOM 667 C ASN A 583 63.451 -3.887 -1.490 1.00 0.00 C ATOM 668 O ASN A 583 64.305 -4.395 -0.788 1.00 0.00 O ATOM 669 CB ASN A 583 64.582 -3.178 -3.608 1.00 0.00 C ATOM 670 CG ASN A 583 63.814 -4.286 -4.333 1.00 0.00 C ATOM 671 OD1 ASN A 583 62.657 -4.123 -4.665 1.00 0.00 O ATOM 672 ND2 ASN A 583 64.412 -5.416 -4.593 1.00 0.00 N ATOM 0 H ASN A 583 65.091 -2.092 -0.834 1.00 0.00 H new ATOM 0 HA ASN A 583 62.851 -2.235 -2.742 1.00 0.00 H new ATOM 0 HB2 ASN A 583 64.767 -2.346 -4.288 1.00 0.00 H new ATOM 0 HB3 ASN A 583 65.555 -3.548 -3.285 1.00 0.00 H new ATOM 0 HD21 ASN A 583 63.908 -6.161 -5.074 1.00 0.00 H new ATOM 0 HD22 ASN A 583 65.384 -5.555 -4.315 1.00 0.00 H new ATOM 679 N LYS A 584 62.221 -4.335 -1.505 1.00 0.00 N ATOM 680 CA LYS A 584 61.821 -5.496 -0.652 1.00 0.00 C ATOM 681 C LYS A 584 62.793 -6.659 -0.879 1.00 0.00 C ATOM 682 O LYS A 584 62.993 -7.492 -0.016 1.00 0.00 O ATOM 683 CB LYS A 584 60.401 -5.926 -1.043 1.00 0.00 C ATOM 684 CG LYS A 584 60.115 -7.357 -0.566 1.00 0.00 C ATOM 685 CD LYS A 584 60.116 -7.410 0.965 1.00 0.00 C ATOM 686 CE LYS A 584 58.897 -6.659 1.507 1.00 0.00 C ATOM 687 NZ LYS A 584 58.448 -7.294 2.779 1.00 0.00 N ATOM 0 H LYS A 584 61.471 -3.944 -2.075 1.00 0.00 H new ATOM 0 HA LYS A 584 61.847 -5.212 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 584 59.675 -5.240 -0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 584 60.283 -5.868 -2.125 1.00 0.00 H new ATOM 0 HG2 LYS A 584 59.151 -7.691 -0.949 1.00 0.00 H new ATOM 0 HG3 LYS A 584 60.868 -8.038 -0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 584 60.097 -8.446 1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 584 61.032 -6.965 1.354 1.00 0.00 H new ATOM 0 HE2 LYS A 584 59.148 -5.612 1.679 1.00 0.00 H new ATOM 0 HE3 LYS A 584 58.090 -6.677 0.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 584 57.938 -6.594 3.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 584 57.817 -8.092 2.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 584 59.276 -7.639 3.306 1.00 0.00 H new ATOM 701 N GLY A 585 63.384 -6.716 -2.043 1.00 0.00 N ATOM 702 CA GLY A 585 64.339 -7.816 -2.370 1.00 0.00 C ATOM 703 C GLY A 585 65.249 -8.127 -1.179 1.00 0.00 C ATOM 704 O GLY A 585 65.503 -9.277 -0.878 1.00 0.00 O ATOM 0 H GLY A 585 63.244 -6.038 -2.792 1.00 0.00 H new ATOM 0 HA2 GLY A 585 63.785 -8.711 -2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 585 64.945 -7.532 -3.230 1.00 0.00 H new ATOM 708 N THR A 586 65.749 -7.123 -0.503 1.00 0.00 N ATOM 709 CA THR A 586 66.653 -7.391 0.659 1.00 0.00 C ATOM 710 C THR A 586 66.616 -6.227 1.657 1.00 0.00 C ATOM 711 O THR A 586 67.627 -5.867 2.231 1.00 0.00 O ATOM 712 CB THR A 586 68.093 -7.571 0.155 1.00 0.00 C ATOM 713 OG1 THR A 586 68.414 -6.517 -0.741 1.00 0.00 O ATOM 714 CG2 THR A 586 68.232 -8.914 -0.566 1.00 0.00 C ATOM 0 H THR A 586 65.573 -6.138 -0.702 1.00 0.00 H new ATOM 0 HA THR A 586 66.312 -8.297 1.160 1.00 0.00 H new ATOM 0 HB THR A 586 68.775 -7.551 1.005 1.00 0.00 H new ATOM 0 HG1 THR A 586 69.333 -6.629 -1.062 1.00 0.00 H new ATOM 0 HG21 THR A 586 69.256 -9.033 -0.920 1.00 0.00 H new ATOM 0 HG22 THR A 586 67.990 -9.723 0.123 1.00 0.00 H new ATOM 0 HG23 THR A 586 67.549 -8.944 -1.415 1.00 0.00 H new ATOM 722 N PHE A 587 65.470 -5.640 1.888 1.00 0.00 N ATOM 723 CA PHE A 587 65.408 -4.516 2.867 1.00 0.00 C ATOM 724 C PHE A 587 65.041 -5.057 4.247 1.00 0.00 C ATOM 725 O PHE A 587 64.809 -6.236 4.434 1.00 0.00 O ATOM 726 CB PHE A 587 64.352 -3.479 2.437 1.00 0.00 C ATOM 727 CG PHE A 587 63.024 -3.770 3.108 1.00 0.00 C ATOM 728 CD1 PHE A 587 62.413 -2.793 3.904 1.00 0.00 C ATOM 729 CD2 PHE A 587 62.407 -5.017 2.938 1.00 0.00 C ATOM 730 CE1 PHE A 587 61.189 -3.061 4.528 1.00 0.00 C ATOM 731 CE2 PHE A 587 61.184 -5.284 3.563 1.00 0.00 C ATOM 732 CZ PHE A 587 60.575 -4.306 4.358 1.00 0.00 C ATOM 0 H PHE A 587 64.584 -5.887 1.446 1.00 0.00 H new ATOM 0 HA PHE A 587 66.386 -4.035 2.902 1.00 0.00 H new ATOM 0 HB2 PHE A 587 64.689 -2.476 2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 587 64.232 -3.500 1.354 1.00 0.00 H new ATOM 0 HD1 PHE A 587 62.887 -1.832 4.037 1.00 0.00 H new ATOM 0 HD2 PHE A 587 62.876 -5.772 2.324 1.00 0.00 H new ATOM 0 HE1 PHE A 587 60.719 -2.306 5.141 1.00 0.00 H new ATOM 0 HE2 PHE A 587 60.710 -6.245 3.432 1.00 0.00 H new ATOM 0 HZ PHE A 587 59.631 -4.513 4.840 1.00 0.00 H new ATOM 742 N LYS A 588 64.965 -4.179 5.200 1.00 0.00 N ATOM 743 CA LYS A 588 64.588 -4.566 6.583 1.00 0.00 C ATOM 744 C LYS A 588 63.683 -3.463 7.131 1.00 0.00 C ATOM 745 O LYS A 588 63.496 -2.445 6.495 1.00 0.00 O ATOM 746 CB LYS A 588 65.846 -4.679 7.448 1.00 0.00 C ATOM 747 CG LYS A 588 66.628 -5.952 7.101 1.00 0.00 C ATOM 748 CD LYS A 588 65.796 -7.203 7.409 1.00 0.00 C ATOM 749 CE LYS A 588 65.212 -7.111 8.822 1.00 0.00 C ATOM 750 NZ LYS A 588 64.680 -8.443 9.226 1.00 0.00 N ATOM 0 H LYS A 588 65.153 -3.184 5.076 1.00 0.00 H new ATOM 0 HA LYS A 588 64.076 -5.528 6.591 1.00 0.00 H new ATOM 0 HB2 LYS A 588 66.478 -3.804 7.295 1.00 0.00 H new ATOM 0 HB3 LYS A 588 65.569 -4.692 8.502 1.00 0.00 H new ATOM 0 HG2 LYS A 588 66.899 -5.941 6.045 1.00 0.00 H new ATOM 0 HG3 LYS A 588 67.558 -5.979 7.669 1.00 0.00 H new ATOM 0 HD2 LYS A 588 64.992 -7.303 6.680 1.00 0.00 H new ATOM 0 HD3 LYS A 588 66.418 -8.094 7.321 1.00 0.00 H new ATOM 0 HE2 LYS A 588 65.980 -6.786 9.524 1.00 0.00 H new ATOM 0 HE3 LYS A 588 64.417 -6.366 8.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 64.283 -8.382 10.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 63.936 -8.736 8.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 65.450 -9.142 9.214 1.00 0.00 H new ATOM 764 N GLU A 589 63.119 -3.636 8.293 1.00 0.00 N ATOM 765 CA GLU A 589 62.237 -2.566 8.836 1.00 0.00 C ATOM 766 C GLU A 589 62.293 -2.550 10.362 1.00 0.00 C ATOM 767 O GLU A 589 62.579 -3.543 11.004 1.00 0.00 O ATOM 768 CB GLU A 589 60.793 -2.795 8.371 1.00 0.00 C ATOM 769 CG GLU A 589 60.077 -3.757 9.324 1.00 0.00 C ATOM 770 CD GLU A 589 58.824 -4.314 8.643 1.00 0.00 C ATOM 771 OE1 GLU A 589 57.737 -3.967 9.072 1.00 0.00 O ATOM 772 OE2 GLU A 589 58.974 -5.078 7.702 1.00 0.00 O ATOM 0 H GLU A 589 63.228 -4.460 8.884 1.00 0.00 H new ATOM 0 HA GLU A 589 62.588 -1.603 8.464 1.00 0.00 H new ATOM 0 HB2 GLU A 589 60.260 -1.845 8.334 1.00 0.00 H new ATOM 0 HB3 GLU A 589 60.789 -3.203 7.360 1.00 0.00 H new ATOM 0 HG2 GLU A 589 60.744 -4.572 9.604 1.00 0.00 H new ATOM 0 HG3 GLU A 589 59.804 -3.239 10.243 1.00 0.00 H new ATOM 779 N GLN A 590 62.010 -1.417 10.935 1.00 0.00 N ATOM 780 CA GLN A 590 62.020 -1.278 12.413 1.00 0.00 C ATOM 781 C GLN A 590 61.127 -0.098 12.784 1.00 0.00 C ATOM 782 O GLN A 590 60.997 0.843 12.030 1.00 0.00 O ATOM 783 CB GLN A 590 63.449 -1.008 12.891 1.00 0.00 C ATOM 784 CG GLN A 590 63.513 -1.096 14.419 1.00 0.00 C ATOM 785 CD GLN A 590 63.428 -2.560 14.858 1.00 0.00 C ATOM 786 OE1 GLN A 590 64.054 -3.470 14.167 1.00 0.00 O flip ATOM 787 NE2 GLN A 590 62.784 -2.877 15.838 1.00 0.00 N flip ATOM 0 H GLN A 590 61.767 -0.565 10.430 1.00 0.00 H new ATOM 0 HA GLN A 590 61.656 -2.192 12.883 1.00 0.00 H new ATOM 0 HB2 GLN A 590 64.133 -1.732 12.447 1.00 0.00 H new ATOM 0 HB3 GLN A 590 63.772 -0.021 12.561 1.00 0.00 H new ATOM 0 HG2 GLN A 590 64.441 -0.652 14.779 1.00 0.00 H new ATOM 0 HG3 GLN A 590 62.695 -0.526 14.860 1.00 0.00 H new ATOM 0 HE21 GLN A 590 62.294 -2.164 16.379 1.00 0.00 H new ATOM 0 HE22 GLN A 590 62.733 -3.856 16.120 1.00 0.00 H new ATOM 796 N ASN A 591 60.513 -0.136 13.932 1.00 0.00 N ATOM 797 CA ASN A 591 59.632 0.994 14.350 1.00 0.00 C ATOM 798 C ASN A 591 58.568 1.274 13.276 1.00 0.00 C ATOM 799 O ASN A 591 57.996 2.346 13.235 1.00 0.00 O ATOM 800 CB ASN A 591 60.485 2.249 14.566 1.00 0.00 C ATOM 801 CG ASN A 591 61.232 2.140 15.896 1.00 0.00 C ATOM 802 OD1 ASN A 591 60.625 2.090 16.947 1.00 0.00 O ATOM 803 ND2 ASN A 591 62.535 2.103 15.893 1.00 0.00 N ATOM 0 H ASN A 591 60.582 -0.902 14.602 1.00 0.00 H new ATOM 0 HA ASN A 591 59.128 0.724 15.278 1.00 0.00 H new ATOM 0 HB2 ASN A 591 61.195 2.364 13.747 1.00 0.00 H new ATOM 0 HB3 ASN A 591 59.851 3.136 14.565 1.00 0.00 H new ATOM 0 HD21 ASN A 591 63.045 2.032 16.773 1.00 0.00 H new ATOM 0 HD22 ASN A 591 63.044 2.145 15.010 1.00 0.00 H new ATOM 810 N ASP A 592 58.297 0.319 12.414 1.00 0.00 N ATOM 811 CA ASP A 592 57.262 0.518 11.346 1.00 0.00 C ATOM 812 C ASP A 592 57.830 1.359 10.197 1.00 0.00 C ATOM 813 O ASP A 592 57.129 2.147 9.590 1.00 0.00 O ATOM 814 CB ASP A 592 56.037 1.231 11.930 1.00 0.00 C ATOM 815 CG ASP A 592 54.782 0.818 11.156 1.00 0.00 C ATOM 816 OD1 ASP A 592 54.448 1.499 10.200 1.00 0.00 O ATOM 817 OD2 ASP A 592 54.178 -0.173 11.531 1.00 0.00 O ATOM 0 H ASP A 592 58.751 -0.594 12.405 1.00 0.00 H new ATOM 0 HA ASP A 592 56.972 -0.461 10.965 1.00 0.00 H new ATOM 0 HB2 ASP A 592 55.925 0.978 12.984 1.00 0.00 H new ATOM 0 HB3 ASP A 592 56.172 2.311 11.874 1.00 0.00 H new ATOM 822 N LYS A 593 59.086 1.199 9.887 1.00 0.00 N ATOM 823 CA LYS A 593 59.683 1.987 8.770 1.00 0.00 C ATOM 824 C LYS A 593 60.763 1.140 8.085 1.00 0.00 C ATOM 825 O LYS A 593 61.399 0.319 8.713 1.00 0.00 O ATOM 826 CB LYS A 593 60.292 3.300 9.295 1.00 0.00 C ATOM 827 CG LYS A 593 60.292 3.336 10.831 1.00 0.00 C ATOM 828 CD LYS A 593 60.264 4.790 11.314 1.00 0.00 C ATOM 829 CE LYS A 593 58.879 5.400 11.067 1.00 0.00 C ATOM 830 NZ LYS A 593 57.820 4.439 11.494 1.00 0.00 N ATOM 0 H LYS A 593 59.725 0.558 10.357 1.00 0.00 H new ATOM 0 HA LYS A 593 58.903 2.241 8.052 1.00 0.00 H new ATOM 0 HB2 LYS A 593 61.312 3.404 8.926 1.00 0.00 H new ATOM 0 HB3 LYS A 593 59.725 4.147 8.909 1.00 0.00 H new ATOM 0 HG2 LYS A 593 59.426 2.798 11.217 1.00 0.00 H new ATOM 0 HG3 LYS A 593 61.178 2.832 11.216 1.00 0.00 H new ATOM 0 HD2 LYS A 593 60.505 4.833 12.376 1.00 0.00 H new ATOM 0 HD3 LYS A 593 61.024 5.370 10.791 1.00 0.00 H new ATOM 0 HE2 LYS A 593 58.779 6.334 11.619 1.00 0.00 H new ATOM 0 HE3 LYS A 593 58.760 5.640 10.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 593 56.975 4.965 11.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 593 57.575 3.816 10.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 593 58.171 3.865 12.287 1.00 0.00 H new ATOM 844 N PRO A 594 60.953 1.327 6.798 1.00 0.00 N ATOM 845 CA PRO A 594 61.962 0.542 6.026 1.00 0.00 C ATOM 846 C PRO A 594 63.399 0.892 6.389 1.00 0.00 C ATOM 847 O PRO A 594 63.695 1.977 6.849 1.00 0.00 O ATOM 848 CB PRO A 594 61.668 0.969 4.594 1.00 0.00 C ATOM 849 CG PRO A 594 60.904 2.288 4.663 1.00 0.00 C ATOM 850 CD PRO A 594 60.188 2.335 6.015 1.00 0.00 C ATOM 0 HA PRO A 594 61.885 -0.528 6.217 1.00 0.00 H new ATOM 0 HB2 PRO A 594 62.594 1.090 4.031 1.00 0.00 H new ATOM 0 HB3 PRO A 594 61.079 0.210 4.080 1.00 0.00 H new ATOM 0 HG2 PRO A 594 61.586 3.132 4.561 1.00 0.00 H new ATOM 0 HG3 PRO A 594 60.186 2.358 3.846 1.00 0.00 H new ATOM 0 HD2 PRO A 594 60.234 3.325 6.468 1.00 0.00 H new ATOM 0 HD3 PRO A 594 59.134 2.072 5.929 1.00 0.00 H new ATOM 858 N TYR A 595 64.283 -0.030 6.161 1.00 0.00 N ATOM 859 CA TYR A 595 65.721 0.190 6.459 1.00 0.00 C ATOM 860 C TYR A 595 66.528 -0.815 5.645 1.00 0.00 C ATOM 861 O TYR A 595 66.291 -2.004 5.725 1.00 0.00 O ATOM 862 CB TYR A 595 65.984 -0.055 7.951 1.00 0.00 C ATOM 863 CG TYR A 595 65.351 1.039 8.777 1.00 0.00 C ATOM 864 CD1 TYR A 595 65.837 2.347 8.695 1.00 0.00 C ATOM 865 CD2 TYR A 595 64.276 0.744 9.623 1.00 0.00 C ATOM 866 CE1 TYR A 595 65.248 3.362 9.458 1.00 0.00 C ATOM 867 CE2 TYR A 595 63.688 1.758 10.386 1.00 0.00 C ATOM 868 CZ TYR A 595 64.173 3.067 10.303 1.00 0.00 C ATOM 869 OH TYR A 595 63.592 4.068 11.054 1.00 0.00 O ATOM 0 H TYR A 595 64.066 -0.948 5.772 1.00 0.00 H new ATOM 0 HA TYR A 595 66.004 1.212 6.208 1.00 0.00 H new ATOM 0 HB2 TYR A 595 65.579 -1.023 8.245 1.00 0.00 H new ATOM 0 HB3 TYR A 595 67.057 -0.088 8.138 1.00 0.00 H new ATOM 0 HD1 TYR A 595 66.667 2.575 8.043 1.00 0.00 H new ATOM 0 HD2 TYR A 595 63.900 -0.267 9.687 1.00 0.00 H new ATOM 0 HE1 TYR A 595 65.623 4.373 9.394 1.00 0.00 H new ATOM 0 HE2 TYR A 595 62.859 1.530 11.040 1.00 0.00 H new ATOM 0 HH TYR A 595 63.676 4.922 10.581 1.00 0.00 H new ATOM 879 N CYS A 596 67.478 -0.368 4.865 1.00 0.00 N ATOM 880 CA CYS A 596 68.280 -1.338 4.068 1.00 0.00 C ATOM 881 C CYS A 596 68.804 -2.409 5.014 1.00 0.00 C ATOM 882 O CYS A 596 69.121 -2.135 6.154 1.00 0.00 O ATOM 883 CB CYS A 596 69.463 -0.636 3.393 1.00 0.00 C ATOM 884 SG CYS A 596 69.043 1.089 3.044 1.00 0.00 S ATOM 0 H CYS A 596 67.730 0.613 4.747 1.00 0.00 H new ATOM 0 HA CYS A 596 67.654 -1.778 3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 596 70.340 -0.682 4.039 1.00 0.00 H new ATOM 0 HB3 CYS A 596 69.721 -1.150 2.467 1.00 0.00 H new ATOM 0 HG CYS A 596 70.054 1.675 2.474 1.00 0.00 H new ATOM 889 N GLN A 597 68.897 -3.621 4.557 1.00 0.00 N ATOM 890 CA GLN A 597 69.404 -4.705 5.436 1.00 0.00 C ATOM 891 C GLN A 597 70.716 -4.236 6.067 1.00 0.00 C ATOM 892 O GLN A 597 70.988 -4.494 7.221 1.00 0.00 O ATOM 893 CB GLN A 597 69.612 -5.962 4.583 1.00 0.00 C ATOM 894 CG GLN A 597 70.852 -6.741 5.041 1.00 0.00 C ATOM 895 CD GLN A 597 70.682 -7.214 6.491 1.00 0.00 C ATOM 896 OE1 GLN A 597 69.504 -7.173 7.054 1.00 0.00 O flip ATOM 897 NE2 GLN A 597 71.636 -7.626 7.120 1.00 0.00 N flip ATOM 0 H GLN A 597 68.644 -3.909 3.612 1.00 0.00 H new ATOM 0 HA GLN A 597 68.698 -4.940 6.233 1.00 0.00 H new ATOM 0 HB2 GLN A 597 68.732 -6.601 4.651 1.00 0.00 H new ATOM 0 HB3 GLN A 597 69.722 -5.681 3.536 1.00 0.00 H new ATOM 0 HG2 GLN A 597 71.012 -7.599 4.388 1.00 0.00 H new ATOM 0 HG3 GLN A 597 71.737 -6.109 4.959 1.00 0.00 H new ATOM 0 HE21 GLN A 597 72.558 -7.660 6.685 1.00 0.00 H new ATOM 0 HE22 GLN A 597 71.515 -7.938 8.084 1.00 0.00 H new ATOM 906 N ASN A 598 71.510 -3.516 5.320 1.00 0.00 N ATOM 907 CA ASN A 598 72.787 -2.989 5.870 1.00 0.00 C ATOM 908 C ASN A 598 72.451 -1.956 6.946 1.00 0.00 C ATOM 909 O ASN A 598 73.073 -1.905 7.987 1.00 0.00 O ATOM 910 CB ASN A 598 73.606 -2.350 4.738 1.00 0.00 C ATOM 911 CG ASN A 598 73.342 -0.844 4.666 1.00 0.00 C ATOM 912 OD1 ASN A 598 73.810 -0.072 5.606 1.00 0.00 O flip ATOM 913 ND2 ASN A 598 72.704 -0.368 3.749 1.00 0.00 N flip ATOM 0 H ASN A 598 71.325 -3.270 4.347 1.00 0.00 H new ATOM 0 HA ASN A 598 73.381 -3.791 6.308 1.00 0.00 H new ATOM 0 HB2 ASN A 598 74.668 -2.531 4.903 1.00 0.00 H new ATOM 0 HB3 ASN A 598 73.348 -2.816 3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 598 72.338 -0.973 3.014 1.00 0.00 H new ATOM 0 HD22 ASN A 598 72.534 0.637 3.714 1.00 0.00 H new ATOM 920 N CYS A 599 71.449 -1.150 6.703 1.00 0.00 N ATOM 921 CA CYS A 599 71.039 -0.133 7.712 1.00 0.00 C ATOM 922 C CYS A 599 70.486 -0.873 8.927 1.00 0.00 C ATOM 923 O CYS A 599 71.017 -0.774 10.007 1.00 0.00 O ATOM 924 CB CYS A 599 69.952 0.777 7.128 1.00 0.00 C ATOM 925 SG CYS A 599 70.717 2.127 6.196 1.00 0.00 S ATOM 0 H CYS A 599 70.897 -1.154 5.846 1.00 0.00 H new ATOM 0 HA CYS A 599 71.893 0.483 7.993 1.00 0.00 H new ATOM 0 HB2 CYS A 599 69.294 0.201 6.477 1.00 0.00 H new ATOM 0 HB3 CYS A 599 69.334 1.181 7.930 1.00 0.00 H new ATOM 0 HG CYS A 599 70.381 2.035 4.944 1.00 0.00 H new ATOM 930 N PHE A 600 69.440 -1.642 8.745 1.00 0.00 N ATOM 931 CA PHE A 600 68.862 -2.425 9.881 1.00 0.00 C ATOM 932 C PHE A 600 70.002 -3.157 10.584 1.00 0.00 C ATOM 933 O PHE A 600 70.119 -3.147 11.793 1.00 0.00 O ATOM 934 CB PHE A 600 67.858 -3.432 9.312 1.00 0.00 C ATOM 935 CG PHE A 600 67.415 -4.413 10.376 1.00 0.00 C ATOM 936 CD1 PHE A 600 68.204 -5.532 10.669 1.00 0.00 C ATOM 937 CD2 PHE A 600 66.206 -4.212 11.054 1.00 0.00 C ATOM 938 CE1 PHE A 600 67.785 -6.449 11.640 1.00 0.00 C ATOM 939 CE2 PHE A 600 65.789 -5.129 12.026 1.00 0.00 C ATOM 940 CZ PHE A 600 66.578 -6.247 12.318 1.00 0.00 C ATOM 0 H PHE A 600 68.959 -1.761 7.853 1.00 0.00 H new ATOM 0 HA PHE A 600 68.355 -1.774 10.593 1.00 0.00 H new ATOM 0 HB2 PHE A 600 66.991 -2.903 8.916 1.00 0.00 H new ATOM 0 HB3 PHE A 600 68.310 -3.972 8.480 1.00 0.00 H new ATOM 0 HD1 PHE A 600 69.136 -5.688 10.146 1.00 0.00 H new ATOM 0 HD2 PHE A 600 65.596 -3.350 10.827 1.00 0.00 H new ATOM 0 HE1 PHE A 600 68.393 -7.312 11.866 1.00 0.00 H new ATOM 0 HE2 PHE A 600 64.858 -4.973 12.551 1.00 0.00 H new ATOM 0 HZ PHE A 600 66.255 -6.955 13.067 1.00 0.00 H new ATOM 950 N LEU A 601 70.860 -3.764 9.815 1.00 0.00 N ATOM 951 CA LEU A 601 72.031 -4.476 10.389 1.00 0.00 C ATOM 952 C LEU A 601 72.867 -3.459 11.177 1.00 0.00 C ATOM 953 O LEU A 601 73.585 -3.795 12.096 1.00 0.00 O ATOM 954 CB LEU A 601 72.843 -5.052 9.227 1.00 0.00 C ATOM 955 CG LEU A 601 74.138 -5.687 9.731 1.00 0.00 C ATOM 956 CD1 LEU A 601 73.826 -7.034 10.387 1.00 0.00 C ATOM 957 CD2 LEU A 601 75.075 -5.899 8.542 1.00 0.00 C ATOM 0 H LEU A 601 70.797 -3.797 8.797 1.00 0.00 H new ATOM 0 HA LEU A 601 71.728 -5.283 11.056 1.00 0.00 H new ATOM 0 HB2 LEU A 601 72.250 -5.797 8.697 1.00 0.00 H new ATOM 0 HB3 LEU A 601 73.074 -4.262 8.512 1.00 0.00 H new ATOM 0 HG LEU A 601 74.612 -5.035 10.465 1.00 0.00 H new ATOM 0 HD11 LEU A 601 74.750 -7.486 10.746 1.00 0.00 H new ATOM 0 HD12 LEU A 601 73.147 -6.882 11.226 1.00 0.00 H new ATOM 0 HD13 LEU A 601 73.359 -7.695 9.657 1.00 0.00 H new ATOM 0 HD21 LEU A 601 76.004 -6.352 8.887 1.00 0.00 H new ATOM 0 HD22 LEU A 601 74.598 -6.557 7.816 1.00 0.00 H new ATOM 0 HD23 LEU A 601 75.292 -4.939 8.074 1.00 0.00 H new ATOM 969 N LYS A 602 72.756 -2.212 10.808 1.00 0.00 N ATOM 970 CA LYS A 602 73.506 -1.123 11.497 1.00 0.00 C ATOM 971 C LYS A 602 72.668 -0.561 12.652 1.00 0.00 C ATOM 972 O LYS A 602 73.189 -0.202 13.690 1.00 0.00 O ATOM 973 CB LYS A 602 73.771 0.000 10.489 1.00 0.00 C ATOM 974 CG LYS A 602 75.194 0.530 10.657 1.00 0.00 C ATOM 975 CD LYS A 602 76.194 -0.457 10.043 1.00 0.00 C ATOM 976 CE LYS A 602 76.177 -0.331 8.517 1.00 0.00 C ATOM 977 NZ LYS A 602 77.497 -0.754 7.969 1.00 0.00 N ATOM 0 H LYS A 602 72.163 -1.896 10.040 1.00 0.00 H new ATOM 0 HA LYS A 602 74.443 -1.518 11.889 1.00 0.00 H new ATOM 0 HB2 LYS A 602 73.630 -0.371 9.474 1.00 0.00 H new ATOM 0 HB3 LYS A 602 73.054 0.808 10.636 1.00 0.00 H new ATOM 0 HG2 LYS A 602 75.288 1.503 10.176 1.00 0.00 H new ATOM 0 HG3 LYS A 602 75.415 0.675 11.714 1.00 0.00 H new ATOM 0 HD2 LYS A 602 77.196 -0.257 10.422 1.00 0.00 H new ATOM 0 HD3 LYS A 602 75.940 -1.476 10.336 1.00 0.00 H new ATOM 0 HE2 LYS A 602 75.383 -0.949 8.099 1.00 0.00 H new ATOM 0 HE3 LYS A 602 75.965 0.698 8.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 602 77.486 -0.669 6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 602 78.246 -0.146 8.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 602 77.682 -1.743 8.233 1.00 0.00 H new ATOM 991 N LEU A 603 71.376 -0.460 12.469 1.00 0.00 N ATOM 992 CA LEU A 603 70.502 0.096 13.542 1.00 0.00 C ATOM 993 C LEU A 603 70.120 -1.011 14.525 1.00 0.00 C ATOM 994 O LEU A 603 70.361 -0.914 15.712 1.00 0.00 O ATOM 995 CB LEU A 603 69.219 0.677 12.928 1.00 0.00 C ATOM 996 CG LEU A 603 69.509 1.342 11.577 1.00 0.00 C ATOM 997 CD1 LEU A 603 68.248 2.052 11.080 1.00 0.00 C ATOM 998 CD2 LEU A 603 70.642 2.365 11.720 1.00 0.00 C ATOM 0 H LEU A 603 70.888 -0.740 11.618 1.00 0.00 H new ATOM 0 HA LEU A 603 71.048 0.882 14.063 1.00 0.00 H new ATOM 0 HB2 LEU A 603 68.483 -0.116 12.796 1.00 0.00 H new ATOM 0 HB3 LEU A 603 68.783 1.407 13.610 1.00 0.00 H new ATOM 0 HG LEU A 603 69.810 0.575 10.863 1.00 0.00 H new ATOM 0 HD11 LEU A 603 68.452 2.526 10.120 1.00 0.00 H new ATOM 0 HD12 LEU A 603 67.444 1.326 10.963 1.00 0.00 H new ATOM 0 HD13 LEU A 603 67.949 2.811 11.803 1.00 0.00 H new ATOM 0 HD21 LEU A 603 70.837 2.829 10.753 1.00 0.00 H new ATOM 0 HD22 LEU A 603 70.352 3.131 12.439 1.00 0.00 H new ATOM 0 HD23 LEU A 603 71.544 1.863 12.070 1.00 0.00 H new ATOM 1010 N PHE A 604 69.513 -2.057 14.034 1.00 0.00 N ATOM 1011 CA PHE A 604 69.093 -3.175 14.924 1.00 0.00 C ATOM 1012 C PHE A 604 70.318 -3.954 15.403 1.00 0.00 C ATOM 1013 O PHE A 604 70.268 -4.649 16.400 1.00 0.00 O ATOM 1014 CB PHE A 604 68.169 -4.115 14.148 1.00 0.00 C ATOM 1015 CG PHE A 604 67.392 -4.975 15.118 1.00 0.00 C ATOM 1016 CD1 PHE A 604 66.314 -4.432 15.828 1.00 0.00 C ATOM 1017 CD2 PHE A 604 67.748 -6.317 15.306 1.00 0.00 C ATOM 1018 CE1 PHE A 604 65.594 -5.228 16.726 1.00 0.00 C ATOM 1019 CE2 PHE A 604 67.028 -7.113 16.204 1.00 0.00 C ATOM 1020 CZ PHE A 604 65.951 -6.569 16.914 1.00 0.00 C ATOM 0 H PHE A 604 69.289 -2.185 13.047 1.00 0.00 H new ATOM 0 HA PHE A 604 68.570 -2.767 15.789 1.00 0.00 H new ATOM 0 HB2 PHE A 604 67.483 -3.538 13.528 1.00 0.00 H new ATOM 0 HB3 PHE A 604 68.754 -4.744 13.476 1.00 0.00 H new ATOM 0 HD1 PHE A 604 66.038 -3.398 15.682 1.00 0.00 H new ATOM 0 HD2 PHE A 604 68.578 -6.737 14.758 1.00 0.00 H new ATOM 0 HE1 PHE A 604 64.763 -4.808 17.274 1.00 0.00 H new ATOM 0 HE2 PHE A 604 67.303 -8.147 16.349 1.00 0.00 H new ATOM 0 HZ PHE A 604 65.395 -7.184 17.607 1.00 0.00 H new ATOM 1030 N CYS A 605 71.415 -3.849 14.701 1.00 0.00 N ATOM 1031 CA CYS A 605 72.641 -4.593 15.118 1.00 0.00 C ATOM 1032 C CYS A 605 73.885 -3.733 14.859 1.00 0.00 C ATOM 1033 O CYS A 605 74.957 -4.297 14.707 1.00 0.00 O ATOM 1034 CB CYS A 605 72.733 -5.901 14.324 1.00 0.00 C ATOM 1035 SG CYS A 605 73.712 -7.106 15.255 1.00 0.00 S ATOM 1036 OXT CYS A 605 73.745 -2.523 14.824 1.00 0.00 O ATOM 0 H CYS A 605 71.516 -3.282 13.859 1.00 0.00 H new ATOM 0 HA CYS A 605 72.586 -4.819 16.183 1.00 0.00 H new ATOM 0 HB2 CYS A 605 71.734 -6.296 14.136 1.00 0.00 H new ATOM 0 HB3 CYS A 605 73.191 -5.717 13.352 1.00 0.00 H new ATOM 0 HG CYS A 605 73.788 -8.216 14.582 1.00 0.00 H new