USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=24 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 598 ASN : amide:sc= -0.054 X(o=-0.11,f=-0.26) USER MOD Set 1.2: A 602 LYS NZ :NH3+ -170:sc= -0.0551 (180deg=0) USER MOD Set 2.1: A 575 CYS SG : rot 177:sc= -4.73! USER MOD Set 2.2: A 578 CYS SG : rot -105:sc= -3.33! USER MOD Set 2.3: A 596 CYS SG : rot 180:sc= -6.84! USER MOD Set 2.4: A 599 CYS SG : rot 117:sc= 0.918 USER MOD Set 3.1: A 549 CYS SG : rot -45:sc= 0.391 USER MOD Set 3.2: A 552 CYS SG : rot 133:sc= 0.971 USER MOD Set 3.3: A 569 HIS : no HD1:sc= -3.8 K(o=-3.9,f=-9.2!) USER MOD Set 3.4: A 572 HIS : no HD1:sc= -1.42 K(o=-3.9,f=-9.2) USER MOD Single : A 547 SER OG : rot 172:sc= -0.25 USER MOD Single : A 550 SER OG : rot -60:sc= -0.179 USER MOD Single : A 553 GLN :FLIP amide:sc= -2.15 F(o=-5.2!,f=-2.2) USER MOD Single : A 554 LYS NZ :NH3+ 153:sc= -0.0539 (180deg=-0.545) USER MOD Single : A 557 THR OG1 : rot 36:sc= 0.437 USER MOD Single : A 560 CYS SG : rot 22:sc= 0.801 USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD Single : A 564 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 566 LYS NZ :NH3+ -137:sc= -0.131 (180deg=-1.01) USER MOD Single : A 567 LYS NZ :NH3+ -107:sc= 0.247 (180deg=-1.75!) USER MOD Single : A 580 LYS NZ :NH3+ 153:sc= -0.0271 (180deg=-0.273) USER MOD Single : A 581 GLN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 583 ASN : amide:sc= -2.14 K(o=-2.1,f=-5!) USER MOD Single : A 584 LYS NZ :NH3+ -112:sc= 1.11 (180deg=-1.6) 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= -0.394 F(o=-2.4,f=-0.39) USER MOD Single : A 591 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 593 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 595 TYR OH : rot 30:sc= 0 USER MOD Single : A 597 GLN :FLIP amide:sc= -2.49 F(o=-6.2,f=-2.5) USER MOD Single : A 605 CYS SG : rot 180:sc= -0.0369 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 547 47.925 1.074 -7.152 1.00 0.00 N ATOM 110 CA SER A 547 48.297 1.274 -5.720 1.00 0.00 C ATOM 111 C SER A 547 49.042 2.601 -5.564 1.00 0.00 C ATOM 112 O SER A 547 50.018 2.851 -6.239 1.00 0.00 O ATOM 113 CB SER A 547 49.208 0.129 -5.280 1.00 0.00 C ATOM 114 OG SER A 547 48.516 -0.693 -4.349 1.00 0.00 O ATOM 0 HA SER A 547 47.397 1.291 -5.106 1.00 0.00 H new ATOM 0 HB2 SER A 547 49.514 -0.460 -6.145 1.00 0.00 H new ATOM 0 HB3 SER A 547 50.116 0.526 -4.827 1.00 0.00 H new ATOM 0 HG SER A 547 49.046 -1.496 -4.164 1.00 0.00 H new ATOM 120 N LEU A 548 48.594 3.452 -4.678 1.00 0.00 N ATOM 121 CA LEU A 548 49.287 4.759 -4.488 1.00 0.00 C ATOM 122 C LEU A 548 50.618 4.534 -3.771 1.00 0.00 C ATOM 123 O LEU A 548 50.709 3.766 -2.834 1.00 0.00 O ATOM 124 CB LEU A 548 48.415 5.696 -3.645 1.00 0.00 C ATOM 125 CG LEU A 548 47.445 6.463 -4.551 1.00 0.00 C ATOM 126 CD1 LEU A 548 46.639 5.483 -5.406 1.00 0.00 C ATOM 127 CD2 LEU A 548 46.489 7.291 -3.687 1.00 0.00 C ATOM 0 H LEU A 548 47.782 3.299 -4.080 1.00 0.00 H new ATOM 0 HA LEU A 548 49.465 5.210 -5.464 1.00 0.00 H new ATOM 0 HB2 LEU A 548 47.858 5.121 -2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 548 49.044 6.396 -3.096 1.00 0.00 H new ATOM 0 HG LEU A 548 48.014 7.122 -5.206 1.00 0.00 H new ATOM 0 HD11 LEU A 548 45.953 6.038 -6.046 1.00 0.00 H new ATOM 0 HD12 LEU A 548 47.318 4.896 -6.025 1.00 0.00 H new ATOM 0 HD13 LEU A 548 46.071 4.816 -4.757 1.00 0.00 H new ATOM 0 HD21 LEU A 548 45.798 7.837 -4.330 1.00 0.00 H new ATOM 0 HD22 LEU A 548 45.926 6.628 -3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 548 47.061 7.998 -3.086 1.00 0.00 H new ATOM 139 N CYS A 549 51.645 5.218 -4.193 1.00 0.00 N ATOM 140 CA CYS A 549 52.968 5.072 -3.534 1.00 0.00 C ATOM 141 C CYS A 549 52.952 5.906 -2.267 1.00 0.00 C ATOM 142 O CYS A 549 52.897 7.119 -2.323 1.00 0.00 O ATOM 143 CB CYS A 549 54.068 5.578 -4.474 1.00 0.00 C ATOM 144 SG CYS A 549 55.411 6.353 -3.523 1.00 0.00 S ATOM 0 H CYS A 549 51.622 5.876 -4.972 1.00 0.00 H new ATOM 0 HA CYS A 549 53.164 4.026 -3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 549 54.462 4.749 -5.062 1.00 0.00 H new ATOM 0 HB3 CYS A 549 53.650 6.298 -5.178 1.00 0.00 H new ATOM 0 HG CYS A 549 54.905 7.136 -2.617 1.00 0.00 H new ATOM 149 N SER A 550 52.990 5.278 -1.126 1.00 0.00 N ATOM 150 CA SER A 550 52.973 6.062 0.133 1.00 0.00 C ATOM 151 C SER A 550 54.077 7.111 0.038 1.00 0.00 C ATOM 152 O SER A 550 55.250 6.799 -0.010 1.00 0.00 O ATOM 153 CB SER A 550 53.210 5.150 1.332 1.00 0.00 C ATOM 154 OG SER A 550 52.215 4.137 1.354 1.00 0.00 O ATOM 0 H SER A 550 53.032 4.265 -1.013 1.00 0.00 H new ATOM 0 HA SER A 550 52.003 6.540 0.269 1.00 0.00 H new ATOM 0 HB2 SER A 550 54.201 4.701 1.272 1.00 0.00 H new ATOM 0 HB3 SER A 550 53.177 5.728 2.255 1.00 0.00 H new ATOM 0 HG SER A 550 51.329 4.550 1.428 1.00 0.00 H new ATOM 160 N GLY A 551 53.693 8.347 -0.044 1.00 0.00 N ATOM 161 CA GLY A 551 54.686 9.445 -0.199 1.00 0.00 C ATOM 162 C GLY A 551 54.323 10.216 -1.467 1.00 0.00 C ATOM 163 O GLY A 551 54.531 11.410 -1.568 1.00 0.00 O ATOM 0 H GLY A 551 52.720 8.651 -0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 551 54.668 10.104 0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 551 55.696 9.041 -0.271 1.00 0.00 H new ATOM 167 N CYS A 552 53.768 9.525 -2.434 1.00 0.00 N ATOM 168 CA CYS A 552 53.363 10.180 -3.710 1.00 0.00 C ATOM 169 C CYS A 552 51.841 10.296 -3.762 1.00 0.00 C ATOM 170 O CYS A 552 51.301 11.165 -4.416 1.00 0.00 O ATOM 171 CB CYS A 552 53.821 9.321 -4.887 1.00 0.00 C ATOM 172 SG CYS A 552 55.499 9.784 -5.359 1.00 0.00 S ATOM 0 H CYS A 552 53.578 8.524 -2.389 1.00 0.00 H new ATOM 0 HA CYS A 552 53.817 11.169 -3.765 1.00 0.00 H new ATOM 0 HB2 CYS A 552 53.787 8.266 -4.615 1.00 0.00 H new ATOM 0 HB3 CYS A 552 53.145 9.454 -5.732 1.00 0.00 H new ATOM 0 HG CYS A 552 56.222 8.713 -5.499 1.00 0.00 H new ATOM 177 N GLN A 553 51.148 9.407 -3.093 1.00 0.00 N ATOM 178 CA GLN A 553 49.656 9.438 -3.114 1.00 0.00 C ATOM 179 C GLN A 553 49.183 9.328 -4.567 1.00 0.00 C ATOM 180 O GLN A 553 48.135 9.819 -4.936 1.00 0.00 O ATOM 181 CB GLN A 553 49.150 10.743 -2.489 1.00 0.00 C ATOM 182 CG GLN A 553 49.436 10.736 -0.984 1.00 0.00 C ATOM 183 CD GLN A 553 50.923 11.006 -0.733 1.00 0.00 C ATOM 184 OE1 GLN A 553 51.573 10.262 0.117 1.00 0.00 O flip ATOM 185 NE2 GLN A 553 51.497 11.905 -1.315 1.00 0.00 N flip ATOM 0 H GLN A 553 51.555 8.659 -2.532 1.00 0.00 H new ATOM 0 HA GLN A 553 49.259 8.604 -2.535 1.00 0.00 H new ATOM 0 HB2 GLN A 553 49.639 11.597 -2.958 1.00 0.00 H new ATOM 0 HB3 GLN A 553 48.080 10.852 -2.666 1.00 0.00 H new ATOM 0 HG2 GLN A 553 48.831 11.494 -0.487 1.00 0.00 H new ATOM 0 HG3 GLN A 553 49.155 9.773 -0.556 1.00 0.00 H new ATOM 0 HE21 GLN A 553 50.989 12.488 -1.980 1.00 0.00 H new ATOM 0 HE22 GLN A 553 52.487 12.077 -1.138 1.00 0.00 H new ATOM 194 N LYS A 554 49.962 8.667 -5.384 1.00 0.00 N ATOM 195 CA LYS A 554 49.598 8.486 -6.817 1.00 0.00 C ATOM 196 C LYS A 554 49.837 7.021 -7.180 1.00 0.00 C ATOM 197 O LYS A 554 50.790 6.421 -6.720 1.00 0.00 O ATOM 198 CB LYS A 554 50.483 9.380 -7.694 1.00 0.00 C ATOM 199 CG LYS A 554 50.113 10.852 -7.480 1.00 0.00 C ATOM 200 CD LYS A 554 48.703 11.114 -8.019 1.00 0.00 C ATOM 201 CE LYS A 554 48.541 12.603 -8.336 1.00 0.00 C ATOM 202 NZ LYS A 554 49.372 12.953 -9.523 1.00 0.00 N ATOM 0 H LYS A 554 50.847 8.240 -5.112 1.00 0.00 H new ATOM 0 HA LYS A 554 48.555 8.757 -6.980 1.00 0.00 H new ATOM 0 HB2 LYS A 554 51.533 9.221 -7.448 1.00 0.00 H new ATOM 0 HB3 LYS A 554 50.357 9.113 -8.743 1.00 0.00 H new ATOM 0 HG2 LYS A 554 50.159 11.098 -6.419 1.00 0.00 H new ATOM 0 HG3 LYS A 554 50.832 11.495 -7.987 1.00 0.00 H new ATOM 0 HD2 LYS A 554 48.530 10.520 -8.917 1.00 0.00 H new ATOM 0 HD3 LYS A 554 47.959 10.806 -7.284 1.00 0.00 H new ATOM 0 HE2 LYS A 554 47.494 12.832 -8.532 1.00 0.00 H new ATOM 0 HE3 LYS A 554 48.843 13.203 -7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 554 48.952 13.769 -10.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 554 50.335 13.193 -9.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 554 49.409 12.141 -10.172 1.00 0.00 H new ATOM 216 N PRO A 555 48.978 6.440 -7.983 1.00 0.00 N ATOM 217 CA PRO A 555 49.123 5.013 -8.372 1.00 0.00 C ATOM 218 C PRO A 555 50.545 4.625 -8.763 1.00 0.00 C ATOM 219 O PRO A 555 51.342 5.443 -9.183 1.00 0.00 O ATOM 220 CB PRO A 555 48.179 4.900 -9.559 1.00 0.00 C ATOM 221 CG PRO A 555 47.236 6.108 -9.533 1.00 0.00 C ATOM 222 CD PRO A 555 47.809 7.152 -8.564 1.00 0.00 C ATOM 0 HA PRO A 555 48.895 4.340 -7.546 1.00 0.00 H new ATOM 0 HB2 PRO A 555 48.742 4.876 -10.492 1.00 0.00 H new ATOM 0 HB3 PRO A 555 47.610 3.972 -9.506 1.00 0.00 H new ATOM 0 HG2 PRO A 555 47.137 6.533 -10.532 1.00 0.00 H new ATOM 0 HG3 PRO A 555 46.239 5.803 -9.215 1.00 0.00 H new ATOM 0 HD2 PRO A 555 48.105 8.066 -9.080 1.00 0.00 H new ATOM 0 HD3 PRO A 555 47.086 7.437 -7.800 1.00 0.00 H new ATOM 230 N ILE A 556 50.855 3.372 -8.615 1.00 0.00 N ATOM 231 CA ILE A 556 52.212 2.876 -8.951 1.00 0.00 C ATOM 232 C ILE A 556 52.137 2.057 -10.242 1.00 0.00 C ATOM 233 O ILE A 556 51.808 0.886 -10.231 1.00 0.00 O ATOM 234 CB ILE A 556 52.702 2.009 -7.790 1.00 0.00 C ATOM 235 CG1 ILE A 556 52.949 2.904 -6.566 1.00 0.00 C ATOM 236 CG2 ILE A 556 54.001 1.300 -8.182 1.00 0.00 C ATOM 237 CD1 ILE A 556 52.874 2.070 -5.283 1.00 0.00 C ATOM 0 H ILE A 556 50.213 2.658 -8.269 1.00 0.00 H new ATOM 0 HA ILE A 556 52.905 3.703 -9.104 1.00 0.00 H new ATOM 0 HB ILE A 556 51.949 1.258 -7.551 1.00 0.00 H new ATOM 0 HG12 ILE A 556 53.927 3.379 -6.644 1.00 0.00 H new ATOM 0 HG13 ILE A 556 52.208 3.703 -6.534 1.00 0.00 H new ATOM 0 HG21 ILE A 556 54.345 0.684 -7.351 1.00 0.00 H new ATOM 0 HG22 ILE A 556 53.822 0.668 -9.052 1.00 0.00 H new ATOM 0 HG23 ILE A 556 54.762 2.042 -8.423 1.00 0.00 H new ATOM 0 HD11 ILE A 556 53.050 2.713 -4.420 1.00 0.00 H new ATOM 0 HD12 ILE A 556 51.886 1.616 -5.201 1.00 0.00 H new ATOM 0 HD13 ILE A 556 53.632 1.287 -5.313 1.00 0.00 H new ATOM 249 N THR A 557 52.431 2.673 -11.357 1.00 0.00 N ATOM 250 CA THR A 557 52.370 1.946 -12.658 1.00 0.00 C ATOM 251 C THR A 557 53.641 1.113 -12.843 1.00 0.00 C ATOM 252 O THR A 557 54.724 1.640 -13.015 1.00 0.00 O ATOM 253 CB THR A 557 52.238 2.960 -13.798 1.00 0.00 C ATOM 254 OG1 THR A 557 53.265 3.936 -13.683 1.00 0.00 O ATOM 255 CG2 THR A 557 50.870 3.645 -13.719 1.00 0.00 C ATOM 0 H THR A 557 52.712 3.651 -11.422 1.00 0.00 H new ATOM 0 HA THR A 557 51.507 1.280 -12.666 1.00 0.00 H new ATOM 0 HB THR A 557 52.330 2.446 -14.755 1.00 0.00 H new ATOM 0 HG1 THR A 557 54.086 3.511 -13.357 1.00 0.00 H new ATOM 0 HG21 THR A 557 50.777 4.367 -14.531 1.00 0.00 H new ATOM 0 HG22 THR A 557 50.083 2.896 -13.807 1.00 0.00 H new ATOM 0 HG23 THR A 557 50.776 4.160 -12.763 1.00 0.00 H new ATOM 263 N GLY A 558 53.509 -0.187 -12.796 1.00 0.00 N ATOM 264 CA GLY A 558 54.689 -1.085 -12.952 1.00 0.00 C ATOM 265 C GLY A 558 54.858 -1.885 -11.663 1.00 0.00 C ATOM 266 O GLY A 558 53.893 -2.208 -10.998 1.00 0.00 O ATOM 0 H GLY A 558 52.622 -0.670 -12.654 1.00 0.00 H new ATOM 0 HA2 GLY A 558 54.546 -1.756 -13.799 1.00 0.00 H new ATOM 0 HA3 GLY A 558 55.586 -0.501 -13.156 1.00 0.00 H new ATOM 270 N ARG A 559 56.070 -2.192 -11.289 1.00 0.00 N ATOM 271 CA ARG A 559 56.282 -2.951 -10.026 1.00 0.00 C ATOM 272 C ARG A 559 55.839 -2.074 -8.857 1.00 0.00 C ATOM 273 O ARG A 559 55.642 -0.885 -9.009 1.00 0.00 O ATOM 274 CB ARG A 559 57.766 -3.302 -9.880 1.00 0.00 C ATOM 275 CG ARG A 559 58.076 -4.567 -10.687 1.00 0.00 C ATOM 276 CD ARG A 559 58.140 -5.775 -9.749 1.00 0.00 C ATOM 277 NE ARG A 559 58.179 -7.028 -10.560 1.00 0.00 N ATOM 278 CZ ARG A 559 58.519 -8.163 -10.008 1.00 0.00 C ATOM 279 NH1 ARG A 559 58.554 -9.249 -10.727 1.00 0.00 N ATOM 280 NH2 ARG A 559 58.823 -8.213 -8.740 1.00 0.00 N ATOM 0 H ARG A 559 56.918 -1.951 -11.801 1.00 0.00 H new ATOM 0 HA ARG A 559 55.703 -3.874 -10.039 1.00 0.00 H new ATOM 0 HB2 ARG A 559 58.382 -2.474 -10.231 1.00 0.00 H new ATOM 0 HB3 ARG A 559 58.011 -3.459 -8.830 1.00 0.00 H new ATOM 0 HG2 ARG A 559 57.309 -4.723 -11.445 1.00 0.00 H new ATOM 0 HG3 ARG A 559 59.024 -4.452 -11.212 1.00 0.00 H new ATOM 0 HD2 ARG A 559 59.024 -5.711 -9.115 1.00 0.00 H new ATOM 0 HD3 ARG A 559 57.273 -5.783 -9.088 1.00 0.00 H new ATOM 0 HE ARG A 559 57.939 -6.998 -11.551 1.00 0.00 H new ATOM 0 HH11 ARG A 559 58.316 -9.212 -11.718 1.00 0.00 H new ATOM 0 HH12 ARG A 559 58.819 -10.136 -10.299 1.00 0.00 H new ATOM 0 HH21 ARG A 559 58.796 -7.364 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 559 59.088 -9.101 -8.314 1.00 0.00 H new ATOM 294 N CYS A 560 55.673 -2.643 -7.696 1.00 0.00 N ATOM 295 CA CYS A 560 55.236 -1.824 -6.531 1.00 0.00 C ATOM 296 C CYS A 560 55.659 -2.497 -5.230 1.00 0.00 C ATOM 297 O CYS A 560 55.541 -3.696 -5.067 1.00 0.00 O ATOM 298 CB CYS A 560 53.714 -1.671 -6.558 1.00 0.00 C ATOM 299 SG CYS A 560 52.935 -3.272 -6.226 1.00 0.00 S ATOM 0 H CYS A 560 55.820 -3.634 -7.504 1.00 0.00 H new ATOM 0 HA CYS A 560 55.704 -0.841 -6.590 1.00 0.00 H new ATOM 0 HB2 CYS A 560 53.399 -0.941 -5.813 1.00 0.00 H new ATOM 0 HB3 CYS A 560 53.394 -1.294 -7.529 1.00 0.00 H new ATOM 0 HG CYS A 560 53.777 -4.044 -5.605 1.00 0.00 H new ATOM 305 N ILE A 561 56.151 -1.724 -4.302 1.00 0.00 N ATOM 306 CA ILE A 561 56.589 -2.296 -3.000 1.00 0.00 C ATOM 307 C ILE A 561 55.437 -2.218 -1.998 1.00 0.00 C ATOM 308 O ILE A 561 54.623 -1.318 -2.047 1.00 0.00 O ATOM 309 CB ILE A 561 57.778 -1.495 -2.461 1.00 0.00 C ATOM 310 CG1 ILE A 561 58.691 -1.076 -3.623 1.00 0.00 C ATOM 311 CG2 ILE A 561 58.564 -2.352 -1.465 1.00 0.00 C ATOM 312 CD1 ILE A 561 59.206 -2.314 -4.365 1.00 0.00 C ATOM 0 H ILE A 561 56.269 -0.715 -4.391 1.00 0.00 H new ATOM 0 HA ILE A 561 56.884 -3.336 -3.144 1.00 0.00 H new ATOM 0 HB ILE A 561 57.412 -0.601 -1.956 1.00 0.00 H new ATOM 0 HG12 ILE A 561 58.143 -0.432 -4.311 1.00 0.00 H new ATOM 0 HG13 ILE A 561 59.531 -0.495 -3.243 1.00 0.00 H new ATOM 0 HG21 ILE A 561 59.410 -1.781 -1.082 1.00 0.00 H new ATOM 0 HG22 ILE A 561 57.914 -2.637 -0.638 1.00 0.00 H new ATOM 0 HG23 ILE A 561 58.928 -3.249 -1.965 1.00 0.00 H new ATOM 0 HD11 ILE A 561 59.852 -2.003 -5.186 1.00 0.00 H new ATOM 0 HD12 ILE A 561 59.771 -2.942 -3.676 1.00 0.00 H new ATOM 0 HD13 ILE A 561 58.362 -2.878 -4.761 1.00 0.00 H new ATOM 324 N THR A 562 55.375 -3.150 -1.085 1.00 0.00 N ATOM 325 CA THR A 562 54.290 -3.135 -0.062 1.00 0.00 C ATOM 326 C THR A 562 54.926 -3.235 1.322 1.00 0.00 C ATOM 327 O THR A 562 55.400 -4.280 1.724 1.00 0.00 O ATOM 328 CB THR A 562 53.350 -4.323 -0.283 1.00 0.00 C ATOM 329 OG1 THR A 562 52.772 -4.231 -1.578 1.00 0.00 O ATOM 330 CG2 THR A 562 52.243 -4.307 0.775 1.00 0.00 C ATOM 0 H THR A 562 56.033 -3.925 -1.004 1.00 0.00 H new ATOM 0 HA THR A 562 53.716 -2.212 -0.145 1.00 0.00 H new ATOM 0 HB THR A 562 53.913 -5.253 -0.200 1.00 0.00 H new ATOM 0 HG1 THR A 562 52.171 -4.991 -1.723 1.00 0.00 H new ATOM 0 HG21 THR A 562 51.575 -5.154 0.616 1.00 0.00 H new ATOM 0 HG22 THR A 562 52.687 -4.377 1.768 1.00 0.00 H new ATOM 0 HG23 THR A 562 51.677 -3.379 0.696 1.00 0.00 H new ATOM 338 N ALA A 563 54.944 -2.154 2.050 1.00 0.00 N ATOM 339 CA ALA A 563 55.557 -2.175 3.408 1.00 0.00 C ATOM 340 C ALA A 563 54.488 -2.536 4.441 1.00 0.00 C ATOM 341 O ALA A 563 53.773 -3.507 4.286 1.00 0.00 O ATOM 342 CB ALA A 563 56.143 -0.795 3.714 1.00 0.00 C ATOM 0 H ALA A 563 54.560 -1.254 1.763 1.00 0.00 H new ATOM 0 HA ALA A 563 56.353 -2.919 3.448 1.00 0.00 H new ATOM 0 HB1 ALA A 563 56.593 -0.803 4.707 1.00 0.00 H new ATOM 0 HB2 ALA A 563 56.903 -0.550 2.972 1.00 0.00 H new ATOM 0 HB3 ALA A 563 55.350 -0.048 3.681 1.00 0.00 H new ATOM 348 N MET A 564 54.369 -1.761 5.487 1.00 0.00 N ATOM 349 CA MET A 564 53.339 -2.049 6.524 1.00 0.00 C ATOM 350 C MET A 564 51.969 -1.714 5.941 1.00 0.00 C ATOM 351 O MET A 564 51.274 -0.836 6.415 1.00 0.00 O ATOM 352 CB MET A 564 53.597 -1.178 7.751 1.00 0.00 C ATOM 353 CG MET A 564 54.954 -1.535 8.365 1.00 0.00 C ATOM 354 SD MET A 564 55.262 -0.478 9.803 1.00 0.00 S ATOM 355 CE MET A 564 54.618 -1.607 11.063 1.00 0.00 C ATOM 0 H MET A 564 54.944 -0.938 5.667 1.00 0.00 H new ATOM 0 HA MET A 564 53.379 -3.098 6.817 1.00 0.00 H new ATOM 0 HB2 MET A 564 53.580 -0.125 7.471 1.00 0.00 H new ATOM 0 HB3 MET A 564 52.805 -1.325 8.486 1.00 0.00 H new ATOM 0 HG2 MET A 564 54.966 -2.584 8.662 1.00 0.00 H new ATOM 0 HG3 MET A 564 55.745 -1.403 7.627 1.00 0.00 H new ATOM 0 HE1 MET A 564 54.712 -1.146 12.046 1.00 0.00 H new ATOM 0 HE2 MET A 564 53.568 -1.818 10.860 1.00 0.00 H new ATOM 0 HE3 MET A 564 55.186 -2.537 11.042 1.00 0.00 H new ATOM 365 N ALA A 565 51.603 -2.390 4.887 1.00 0.00 N ATOM 366 CA ALA A 565 50.301 -2.120 4.209 1.00 0.00 C ATOM 367 C ALA A 565 50.452 -0.851 3.368 1.00 0.00 C ATOM 368 O ALA A 565 49.610 -0.527 2.552 1.00 0.00 O ATOM 369 CB ALA A 565 49.183 -1.934 5.244 1.00 0.00 C ATOM 0 H ALA A 565 52.159 -3.130 4.459 1.00 0.00 H new ATOM 0 HA ALA A 565 50.035 -2.965 3.574 1.00 0.00 H new ATOM 0 HB1 ALA A 565 48.241 -1.738 4.731 1.00 0.00 H new ATOM 0 HB2 ALA A 565 49.088 -2.839 5.844 1.00 0.00 H new ATOM 0 HB3 ALA A 565 49.425 -1.092 5.893 1.00 0.00 H new ATOM 375 N LYS A 566 51.535 -0.140 3.559 1.00 0.00 N ATOM 376 CA LYS A 566 51.778 1.105 2.779 1.00 0.00 C ATOM 377 C LYS A 566 52.540 0.752 1.502 1.00 0.00 C ATOM 378 O LYS A 566 53.499 0.005 1.531 1.00 0.00 O ATOM 379 CB LYS A 566 52.616 2.072 3.618 1.00 0.00 C ATOM 380 CG LYS A 566 51.706 3.120 4.263 1.00 0.00 C ATOM 381 CD LYS A 566 52.556 4.097 5.079 1.00 0.00 C ATOM 382 CE LYS A 566 53.063 3.403 6.347 1.00 0.00 C ATOM 383 NZ LYS A 566 54.468 2.948 6.138 1.00 0.00 N ATOM 0 H LYS A 566 52.267 -0.374 4.230 1.00 0.00 H new ATOM 0 HA LYS A 566 50.827 1.573 2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 566 53.158 1.524 4.389 1.00 0.00 H new ATOM 0 HB3 LYS A 566 53.361 2.561 2.990 1.00 0.00 H new ATOM 0 HG2 LYS A 566 51.150 3.658 3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 566 50.972 2.634 4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 566 53.398 4.447 4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 566 51.966 4.974 5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 566 53.014 4.088 7.194 1.00 0.00 H new ATOM 0 HE3 LYS A 566 52.426 2.552 6.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 566 54.583 1.989 6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 566 54.683 2.940 5.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 566 55.119 3.597 6.624 1.00 0.00 H new ATOM 397 N LYS A 567 52.123 1.277 0.383 1.00 0.00 N ATOM 398 CA LYS A 567 52.823 0.965 -0.893 1.00 0.00 C ATOM 399 C LYS A 567 53.871 2.035 -1.175 1.00 0.00 C ATOM 400 O LYS A 567 53.922 3.054 -0.519 1.00 0.00 O ATOM 401 CB LYS A 567 51.807 0.918 -2.034 1.00 0.00 C ATOM 402 CG LYS A 567 51.116 -0.446 -2.040 1.00 0.00 C ATOM 403 CD LYS A 567 50.518 -0.725 -0.657 1.00 0.00 C ATOM 404 CE LYS A 567 49.435 -1.798 -0.774 1.00 0.00 C ATOM 405 NZ LYS A 567 49.270 -2.484 0.539 1.00 0.00 N ATOM 0 H LYS A 567 51.327 1.909 0.298 1.00 0.00 H new ATOM 0 HA LYS A 567 53.315 -0.004 -0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 567 51.070 1.711 -1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 567 52.306 1.090 -2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 567 50.332 -0.464 -2.797 1.00 0.00 H new ATOM 0 HG3 LYS A 567 51.831 -1.226 -2.302 1.00 0.00 H new ATOM 0 HD2 LYS A 567 51.299 -1.055 0.028 1.00 0.00 H new ATOM 0 HD3 LYS A 567 50.095 0.189 -0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 567 48.492 -1.346 -1.081 1.00 0.00 H new ATOM 0 HE3 LYS A 567 49.707 -2.522 -1.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 49.677 -3.439 0.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 49.759 -1.940 1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 48.258 -2.552 0.771 1.00 0.00 H new ATOM 419 N PHE A 568 54.712 1.803 -2.143 1.00 0.00 N ATOM 420 CA PHE A 568 55.776 2.796 -2.475 1.00 0.00 C ATOM 421 C PHE A 568 56.250 2.560 -3.903 1.00 0.00 C ATOM 422 O PHE A 568 56.450 1.431 -4.310 1.00 0.00 O ATOM 423 CB PHE A 568 56.984 2.586 -1.552 1.00 0.00 C ATOM 424 CG PHE A 568 56.691 3.060 -0.147 1.00 0.00 C ATOM 425 CD1 PHE A 568 56.198 2.159 0.807 1.00 0.00 C ATOM 426 CD2 PHE A 568 56.931 4.392 0.209 1.00 0.00 C ATOM 427 CE1 PHE A 568 55.945 2.591 2.114 1.00 0.00 C ATOM 428 CE2 PHE A 568 56.676 4.824 1.517 1.00 0.00 C ATOM 429 CZ PHE A 568 56.183 3.924 2.469 1.00 0.00 C ATOM 0 H PHE A 568 54.710 0.964 -2.723 1.00 0.00 H new ATOM 0 HA PHE A 568 55.371 3.801 -2.356 1.00 0.00 H new ATOM 0 HB2 PHE A 568 57.251 1.529 -1.533 1.00 0.00 H new ATOM 0 HB3 PHE A 568 57.845 3.125 -1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 568 56.013 1.131 0.533 1.00 0.00 H new ATOM 0 HD2 PHE A 568 57.313 5.087 -0.525 1.00 0.00 H new ATOM 0 HE1 PHE A 568 55.566 1.896 2.849 1.00 0.00 H new ATOM 0 HE2 PHE A 568 56.860 5.852 1.791 1.00 0.00 H new ATOM 0 HZ PHE A 568 55.986 4.258 3.477 1.00 0.00 H new ATOM 439 N HIS A 569 56.479 3.602 -4.658 1.00 0.00 N ATOM 440 CA HIS A 569 56.996 3.390 -6.036 1.00 0.00 C ATOM 441 C HIS A 569 58.311 2.622 -5.891 1.00 0.00 C ATOM 442 O HIS A 569 59.115 2.946 -5.039 1.00 0.00 O ATOM 443 CB HIS A 569 57.277 4.735 -6.719 1.00 0.00 C ATOM 444 CG HIS A 569 56.013 5.301 -7.308 1.00 0.00 C ATOM 445 ND1 HIS A 569 55.451 6.475 -6.838 1.00 0.00 N ATOM 446 CD2 HIS A 569 55.205 4.882 -8.336 1.00 0.00 C ATOM 447 CE1 HIS A 569 54.351 6.724 -7.573 1.00 0.00 C ATOM 448 NE2 HIS A 569 54.157 5.783 -8.499 1.00 0.00 N ATOM 0 H HIS A 569 56.333 4.574 -4.384 1.00 0.00 H new ATOM 0 HA HIS A 569 56.268 2.848 -6.640 1.00 0.00 H new ATOM 0 HB2 HIS A 569 57.694 5.436 -5.996 1.00 0.00 H new ATOM 0 HB3 HIS A 569 58.023 4.603 -7.503 1.00 0.00 H new ATOM 0 HD2 HIS A 569 55.359 3.991 -8.927 1.00 0.00 H new ATOM 0 HE1 HIS A 569 53.706 7.579 -7.431 1.00 0.00 H new ATOM 0 HE2 HIS A 569 53.401 5.734 -9.182 1.00 0.00 H new ATOM 456 N PRO A 570 58.533 1.611 -6.689 1.00 0.00 N ATOM 457 CA PRO A 570 59.790 0.815 -6.595 1.00 0.00 C ATOM 458 C PRO A 570 61.048 1.693 -6.578 1.00 0.00 C ATOM 459 O PRO A 570 62.145 1.221 -6.346 1.00 0.00 O ATOM 460 CB PRO A 570 59.719 -0.039 -7.859 1.00 0.00 C ATOM 461 CG PRO A 570 58.267 -0.029 -8.347 1.00 0.00 C ATOM 462 CD PRO A 570 57.564 1.184 -7.732 1.00 0.00 C ATOM 0 HA PRO A 570 59.863 0.241 -5.671 1.00 0.00 H new ATOM 0 HB2 PRO A 570 60.383 0.358 -8.627 1.00 0.00 H new ATOM 0 HB3 PRO A 570 60.046 -1.058 -7.651 1.00 0.00 H new ATOM 0 HG2 PRO A 570 58.232 0.023 -9.435 1.00 0.00 H new ATOM 0 HG3 PRO A 570 57.762 -0.950 -8.055 1.00 0.00 H new ATOM 0 HD2 PRO A 570 57.386 1.968 -8.468 1.00 0.00 H new ATOM 0 HD3 PRO A 570 56.596 0.921 -7.306 1.00 0.00 H new ATOM 470 N GLU A 571 60.886 2.968 -6.811 1.00 0.00 N ATOM 471 CA GLU A 571 62.047 3.900 -6.805 1.00 0.00 C ATOM 472 C GLU A 571 61.907 4.894 -5.641 1.00 0.00 C ATOM 473 O GLU A 571 62.843 5.590 -5.299 1.00 0.00 O ATOM 474 CB GLU A 571 62.078 4.661 -8.130 1.00 0.00 C ATOM 475 CG GLU A 571 60.886 5.619 -8.192 1.00 0.00 C ATOM 476 CD GLU A 571 60.414 5.769 -9.639 1.00 0.00 C ATOM 477 OE1 GLU A 571 61.050 6.502 -10.377 1.00 0.00 O ATOM 478 OE2 GLU A 571 59.420 5.149 -9.984 1.00 0.00 O ATOM 0 H GLU A 571 59.987 3.407 -7.008 1.00 0.00 H new ATOM 0 HA GLU A 571 62.972 3.336 -6.681 1.00 0.00 H new ATOM 0 HB2 GLU A 571 63.011 5.217 -8.221 1.00 0.00 H new ATOM 0 HB3 GLU A 571 62.041 3.962 -8.965 1.00 0.00 H new ATOM 0 HG2 GLU A 571 60.073 5.242 -7.572 1.00 0.00 H new ATOM 0 HG3 GLU A 571 61.169 6.592 -7.790 1.00 0.00 H new ATOM 485 N HIS A 572 60.747 4.963 -5.027 1.00 0.00 N ATOM 486 CA HIS A 572 60.555 5.910 -3.885 1.00 0.00 C ATOM 487 C HIS A 572 60.644 5.141 -2.570 1.00 0.00 C ATOM 488 O HIS A 572 60.787 5.720 -1.510 1.00 0.00 O ATOM 489 CB HIS A 572 59.191 6.605 -4.003 1.00 0.00 C ATOM 490 CG HIS A 572 59.206 7.478 -5.230 1.00 0.00 C ATOM 491 ND1 HIS A 572 58.050 7.926 -5.864 1.00 0.00 N ATOM 492 CD2 HIS A 572 60.251 7.992 -5.961 1.00 0.00 C ATOM 493 CE1 HIS A 572 58.433 8.666 -6.922 1.00 0.00 C ATOM 494 NE2 HIS A 572 59.759 8.736 -7.024 1.00 0.00 N ATOM 0 H HIS A 572 59.928 4.405 -5.268 1.00 0.00 H new ATOM 0 HA HIS A 572 61.335 6.671 -3.909 1.00 0.00 H new ATOM 0 HB2 HIS A 572 58.394 5.865 -4.074 1.00 0.00 H new ATOM 0 HB3 HIS A 572 58.992 7.204 -3.114 1.00 0.00 H new ATOM 0 HD2 HIS A 572 61.297 7.840 -5.741 1.00 0.00 H new ATOM 0 HE1 HIS A 572 57.747 9.145 -7.605 1.00 0.00 H new ATOM 0 HE2 HIS A 572 60.299 9.232 -7.733 1.00 0.00 H new ATOM 502 N PHE A 573 60.589 3.838 -2.633 1.00 0.00 N ATOM 503 CA PHE A 573 60.703 3.028 -1.392 1.00 0.00 C ATOM 504 C PHE A 573 62.175 2.982 -1.000 1.00 0.00 C ATOM 505 O PHE A 573 62.904 2.091 -1.388 1.00 0.00 O ATOM 506 CB PHE A 573 60.200 1.608 -1.652 1.00 0.00 C ATOM 507 CG PHE A 573 60.202 0.822 -0.358 1.00 0.00 C ATOM 508 CD1 PHE A 573 60.940 -0.364 -0.261 1.00 0.00 C ATOM 509 CD2 PHE A 573 59.467 1.278 0.743 1.00 0.00 C ATOM 510 CE1 PHE A 573 60.942 -1.093 0.934 1.00 0.00 C ATOM 511 CE2 PHE A 573 59.469 0.550 1.938 1.00 0.00 C ATOM 512 CZ PHE A 573 60.207 -0.636 2.033 1.00 0.00 C ATOM 0 H PHE A 573 60.470 3.301 -3.492 1.00 0.00 H new ATOM 0 HA PHE A 573 60.106 3.470 -0.594 1.00 0.00 H new ATOM 0 HB2 PHE A 573 59.193 1.639 -2.069 1.00 0.00 H new ATOM 0 HB3 PHE A 573 60.835 1.116 -2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 573 61.508 -0.717 -1.109 1.00 0.00 H new ATOM 0 HD2 PHE A 573 58.898 2.193 0.670 1.00 0.00 H new ATOM 0 HE1 PHE A 573 61.511 -2.008 1.007 1.00 0.00 H new ATOM 0 HE2 PHE A 573 58.902 0.903 2.787 1.00 0.00 H new ATOM 0 HZ PHE A 573 60.209 -1.198 2.955 1.00 0.00 H new ATOM 522 N VAL A 574 62.621 3.953 -0.260 1.00 0.00 N ATOM 523 CA VAL A 574 64.056 3.988 0.140 1.00 0.00 C ATOM 524 C VAL A 574 64.204 3.637 1.622 1.00 0.00 C ATOM 525 O VAL A 574 63.237 3.519 2.349 1.00 0.00 O ATOM 526 CB VAL A 574 64.624 5.388 -0.113 1.00 0.00 C ATOM 527 CG1 VAL A 574 64.500 5.734 -1.601 1.00 0.00 C ATOM 528 CG2 VAL A 574 63.847 6.417 0.716 1.00 0.00 C ATOM 0 H VAL A 574 62.055 4.727 0.087 1.00 0.00 H new ATOM 0 HA VAL A 574 64.605 3.256 -0.452 1.00 0.00 H new ATOM 0 HB VAL A 574 65.674 5.407 0.177 1.00 0.00 H new ATOM 0 HG11 VAL A 574 64.905 6.730 -1.778 1.00 0.00 H new ATOM 0 HG12 VAL A 574 65.057 5.006 -2.191 1.00 0.00 H new ATOM 0 HG13 VAL A 574 63.450 5.712 -1.893 1.00 0.00 H new ATOM 0 HG21 VAL A 574 64.253 7.412 0.534 1.00 0.00 H new ATOM 0 HG22 VAL A 574 62.796 6.396 0.429 1.00 0.00 H new ATOM 0 HG23 VAL A 574 63.939 6.175 1.775 1.00 0.00 H new ATOM 538 N CYS A 575 65.422 3.467 2.064 1.00 0.00 N ATOM 539 CA CYS A 575 65.675 3.118 3.491 1.00 0.00 C ATOM 540 C CYS A 575 65.531 4.363 4.365 1.00 0.00 C ATOM 541 O CYS A 575 66.101 5.398 4.079 1.00 0.00 O ATOM 542 CB CYS A 575 67.101 2.581 3.619 1.00 0.00 C ATOM 543 SG CYS A 575 67.564 2.478 5.368 1.00 0.00 S ATOM 0 H CYS A 575 66.261 3.556 1.490 1.00 0.00 H new ATOM 0 HA CYS A 575 64.955 2.367 3.816 1.00 0.00 H new ATOM 0 HB2 CYS A 575 67.172 1.597 3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 575 67.794 3.233 3.088 1.00 0.00 H new ATOM 0 HG CYS A 575 68.749 1.954 5.473 1.00 0.00 H new ATOM 548 N ALA A 576 64.783 4.268 5.434 1.00 0.00 N ATOM 549 CA ALA A 576 64.615 5.446 6.339 1.00 0.00 C ATOM 550 C ALA A 576 65.921 5.688 7.115 1.00 0.00 C ATOM 551 O ALA A 576 65.913 5.973 8.297 1.00 0.00 O ATOM 552 CB ALA A 576 63.473 5.174 7.322 1.00 0.00 C ATOM 0 H ALA A 576 64.282 3.427 5.720 1.00 0.00 H new ATOM 0 HA ALA A 576 64.379 6.330 5.747 1.00 0.00 H new ATOM 0 HB1 ALA A 576 63.349 6.032 7.983 1.00 0.00 H new ATOM 0 HB2 ALA A 576 62.549 5.006 6.769 1.00 0.00 H new ATOM 0 HB3 ALA A 576 63.707 4.290 7.915 1.00 0.00 H new ATOM 558 N PHE A 577 67.040 5.580 6.445 1.00 0.00 N ATOM 559 CA PHE A 577 68.359 5.804 7.107 1.00 0.00 C ATOM 560 C PHE A 577 69.307 6.432 6.089 1.00 0.00 C ATOM 561 O PHE A 577 69.772 7.543 6.255 1.00 0.00 O ATOM 562 CB PHE A 577 68.936 4.464 7.575 1.00 0.00 C ATOM 563 CG PHE A 577 69.961 4.697 8.661 1.00 0.00 C ATOM 564 CD1 PHE A 577 71.313 4.427 8.417 1.00 0.00 C ATOM 565 CD2 PHE A 577 69.560 5.180 9.914 1.00 0.00 C ATOM 566 CE1 PHE A 577 72.263 4.640 9.423 1.00 0.00 C ATOM 567 CE2 PHE A 577 70.510 5.393 10.919 1.00 0.00 C ATOM 568 CZ PHE A 577 71.861 5.123 10.674 1.00 0.00 C ATOM 0 H PHE A 577 67.095 5.343 5.454 1.00 0.00 H new ATOM 0 HA PHE A 577 68.237 6.460 7.969 1.00 0.00 H new ATOM 0 HB2 PHE A 577 68.136 3.824 7.949 1.00 0.00 H new ATOM 0 HB3 PHE A 577 69.395 3.943 6.735 1.00 0.00 H new ATOM 0 HD1 PHE A 577 71.623 4.054 7.452 1.00 0.00 H new ATOM 0 HD2 PHE A 577 68.517 5.388 10.104 1.00 0.00 H new ATOM 0 HE1 PHE A 577 73.306 4.432 9.234 1.00 0.00 H new ATOM 0 HE2 PHE A 577 70.200 5.766 11.884 1.00 0.00 H new ATOM 0 HZ PHE A 577 72.594 5.287 11.450 1.00 0.00 H new ATOM 578 N CYS A 578 69.581 5.722 5.028 1.00 0.00 N ATOM 579 CA CYS A 578 70.484 6.258 3.970 1.00 0.00 C ATOM 580 C CYS A 578 69.630 6.841 2.842 1.00 0.00 C ATOM 581 O CYS A 578 70.089 7.640 2.050 1.00 0.00 O ATOM 582 CB CYS A 578 71.361 5.128 3.426 1.00 0.00 C ATOM 583 SG CYS A 578 70.366 3.630 3.227 1.00 0.00 S ATOM 0 H CYS A 578 69.215 4.787 4.848 1.00 0.00 H new ATOM 0 HA CYS A 578 71.125 7.036 4.385 1.00 0.00 H new ATOM 0 HB2 CYS A 578 71.794 5.419 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 578 72.191 4.938 4.107 1.00 0.00 H new ATOM 0 HG CYS A 578 70.658 2.786 4.172 1.00 0.00 H new ATOM 588 N LEU A 579 68.382 6.446 2.781 1.00 0.00 N ATOM 589 CA LEU A 579 67.458 6.964 1.725 1.00 0.00 C ATOM 590 C LEU A 579 68.054 6.741 0.331 1.00 0.00 C ATOM 591 O LEU A 579 67.660 7.377 -0.628 1.00 0.00 O ATOM 592 CB LEU A 579 67.211 8.462 1.947 1.00 0.00 C ATOM 593 CG LEU A 579 66.588 8.683 3.331 1.00 0.00 C ATOM 594 CD1 LEU A 579 67.660 9.178 4.306 1.00 0.00 C ATOM 595 CD2 LEU A 579 65.472 9.727 3.230 1.00 0.00 C ATOM 0 H LEU A 579 67.959 5.778 3.426 1.00 0.00 H new ATOM 0 HA LEU A 579 66.514 6.423 1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 579 68.149 9.011 1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 579 66.549 8.850 1.173 1.00 0.00 H new ATOM 0 HG LEU A 579 66.175 7.742 3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 579 67.214 9.334 5.288 1.00 0.00 H new ATOM 0 HD12 LEU A 579 68.454 8.435 4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 579 68.076 10.118 3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 579 65.030 9.883 4.214 1.00 0.00 H new ATOM 0 HD22 LEU A 579 65.885 10.667 2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 579 64.706 9.375 2.540 1.00 0.00 H new ATOM 607 N LYS A 580 68.992 5.839 0.205 1.00 0.00 N ATOM 608 CA LYS A 580 69.599 5.575 -1.133 1.00 0.00 C ATOM 609 C LYS A 580 68.573 4.853 -2.013 1.00 0.00 C ATOM 610 O LYS A 580 68.262 5.284 -3.106 1.00 0.00 O ATOM 611 CB LYS A 580 70.855 4.706 -0.967 1.00 0.00 C ATOM 612 CG LYS A 580 70.487 3.364 -0.320 1.00 0.00 C ATOM 613 CD LYS A 580 71.739 2.716 0.279 1.00 0.00 C ATOM 614 CE LYS A 580 71.888 1.289 -0.257 1.00 0.00 C ATOM 615 NZ LYS A 580 72.174 1.334 -1.719 1.00 0.00 N ATOM 0 H LYS A 580 69.363 5.275 0.969 1.00 0.00 H new ATOM 0 HA LYS A 580 69.882 6.516 -1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 580 71.319 4.535 -1.938 1.00 0.00 H new ATOM 0 HB3 LYS A 580 71.588 5.227 -0.351 1.00 0.00 H new ATOM 0 HG2 LYS A 580 69.739 3.518 0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 580 70.043 2.701 -1.063 1.00 0.00 H new ATOM 0 HD2 LYS A 580 72.621 3.304 0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 580 71.668 2.701 1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 580 72.694 0.775 0.266 1.00 0.00 H new ATOM 0 HE3 LYS A 580 70.975 0.722 -0.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 580 72.708 0.485 -1.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 580 71.279 1.366 -2.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 580 72.735 2.182 -1.937 1.00 0.00 H new ATOM 629 N GLN A 581 68.045 3.760 -1.530 1.00 0.00 N ATOM 630 CA GLN A 581 67.033 2.986 -2.299 1.00 0.00 C ATOM 631 C GLN A 581 66.623 1.788 -1.450 1.00 0.00 C ATOM 632 O GLN A 581 67.316 1.422 -0.519 1.00 0.00 O ATOM 633 CB GLN A 581 67.630 2.496 -3.623 1.00 0.00 C ATOM 634 CG GLN A 581 66.666 2.810 -4.772 1.00 0.00 C ATOM 635 CD GLN A 581 66.161 1.510 -5.395 1.00 0.00 C ATOM 636 OE1 GLN A 581 65.059 0.979 -4.949 1.00 0.00 O flip ATOM 637 NE2 GLN A 581 66.776 0.972 -6.294 1.00 0.00 N flip ATOM 0 H GLN A 581 68.278 3.366 -0.619 1.00 0.00 H new ATOM 0 HA GLN A 581 66.172 3.615 -2.525 1.00 0.00 H new ATOM 0 HB2 GLN A 581 68.591 2.978 -3.800 1.00 0.00 H new ATOM 0 HB3 GLN A 581 67.816 1.423 -3.574 1.00 0.00 H new ATOM 0 HG2 GLN A 581 65.825 3.398 -4.403 1.00 0.00 H new ATOM 0 HG3 GLN A 581 67.170 3.414 -5.527 1.00 0.00 H new ATOM 0 HE21 GLN A 581 67.639 1.389 -6.642 1.00 0.00 H new ATOM 0 HE22 GLN A 581 66.429 0.103 -6.700 1.00 0.00 H new ATOM 646 N LEU A 582 65.510 1.174 -1.742 1.00 0.00 N ATOM 647 CA LEU A 582 65.091 0.011 -0.915 1.00 0.00 C ATOM 648 C LEU A 582 64.054 -0.836 -1.655 1.00 0.00 C ATOM 649 O LEU A 582 63.430 -0.397 -2.603 1.00 0.00 O ATOM 650 CB LEU A 582 64.497 0.527 0.400 1.00 0.00 C ATOM 651 CG LEU A 582 64.719 -0.500 1.505 1.00 0.00 C ATOM 652 CD1 LEU A 582 66.202 -0.548 1.878 1.00 0.00 C ATOM 653 CD2 LEU A 582 63.894 -0.107 2.731 1.00 0.00 C ATOM 0 H LEU A 582 64.882 1.423 -2.506 1.00 0.00 H new ATOM 0 HA LEU A 582 65.960 -0.615 -0.714 1.00 0.00 H new ATOM 0 HB2 LEU A 582 64.962 1.474 0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 582 63.431 0.719 0.278 1.00 0.00 H new ATOM 0 HG LEU A 582 64.408 -1.484 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 582 66.355 -1.283 2.668 1.00 0.00 H new ATOM 0 HD12 LEU A 582 66.788 -0.828 1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 582 66.521 0.433 2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 582 64.049 -0.839 3.524 1.00 0.00 H new ATOM 0 HD22 LEU A 582 64.206 0.878 3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 582 62.837 -0.079 2.465 1.00 0.00 H new ATOM 665 N ASN A 583 63.872 -2.055 -1.216 1.00 0.00 N ATOM 666 CA ASN A 583 62.884 -2.963 -1.863 1.00 0.00 C ATOM 667 C ASN A 583 62.435 -4.016 -0.845 1.00 0.00 C ATOM 668 O ASN A 583 63.247 -4.660 -0.209 1.00 0.00 O ATOM 669 CB ASN A 583 63.534 -3.653 -3.067 1.00 0.00 C ATOM 670 CG ASN A 583 62.578 -4.705 -3.638 1.00 0.00 C ATOM 671 OD1 ASN A 583 61.411 -4.436 -3.842 1.00 0.00 O ATOM 672 ND2 ASN A 583 63.026 -5.900 -3.903 1.00 0.00 N ATOM 0 H ASN A 583 64.373 -2.463 -0.427 1.00 0.00 H new ATOM 0 HA ASN A 583 62.022 -2.390 -2.203 1.00 0.00 H new ATOM 0 HB2 ASN A 583 63.778 -2.916 -3.832 1.00 0.00 H new ATOM 0 HB3 ASN A 583 64.470 -4.123 -2.767 1.00 0.00 H new ATOM 0 HD21 ASN A 583 62.397 -6.608 -4.281 1.00 0.00 H new ATOM 0 HD22 ASN A 583 64.006 -6.127 -3.732 1.00 0.00 H new ATOM 679 N LYS A 584 61.148 -4.191 -0.689 1.00 0.00 N ATOM 680 CA LYS A 584 60.625 -5.199 0.284 1.00 0.00 C ATOM 681 C LYS A 584 61.303 -6.553 0.040 1.00 0.00 C ATOM 682 O LYS A 584 61.422 -7.370 0.933 1.00 0.00 O ATOM 683 CB LYS A 584 59.106 -5.331 0.089 1.00 0.00 C ATOM 684 CG LYS A 584 58.594 -6.666 0.653 1.00 0.00 C ATOM 685 CD LYS A 584 58.794 -6.710 2.173 1.00 0.00 C ATOM 686 CE LYS A 584 57.695 -5.897 2.866 1.00 0.00 C ATOM 687 NZ LYS A 584 56.374 -6.553 2.646 1.00 0.00 N ATOM 0 H LYS A 584 60.430 -3.675 -1.198 1.00 0.00 H new ATOM 0 HA LYS A 584 60.839 -4.878 1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 584 58.599 -4.504 0.585 1.00 0.00 H new ATOM 0 HB3 LYS A 584 58.864 -5.263 -0.972 1.00 0.00 H new ATOM 0 HG2 LYS A 584 57.538 -6.789 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 584 59.125 -7.495 0.185 1.00 0.00 H new ATOM 0 HD2 LYS A 584 58.770 -7.742 2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 584 59.774 -6.309 2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 584 57.902 -5.822 3.934 1.00 0.00 H new ATOM 0 HE3 LYS A 584 57.678 -4.881 2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 584 55.786 -5.953 2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 584 56.517 -7.478 2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 584 55.896 -6.687 3.560 1.00 0.00 H new ATOM 701 N GLY A 585 61.737 -6.791 -1.168 1.00 0.00 N ATOM 702 CA GLY A 585 62.399 -8.086 -1.500 1.00 0.00 C ATOM 703 C GLY A 585 63.526 -8.396 -0.510 1.00 0.00 C ATOM 704 O GLY A 585 63.762 -9.542 -0.180 1.00 0.00 O ATOM 0 H GLY A 585 61.661 -6.137 -1.947 1.00 0.00 H new ATOM 0 HA2 GLY A 585 61.663 -8.890 -1.482 1.00 0.00 H new ATOM 0 HA3 GLY A 585 62.801 -8.044 -2.512 1.00 0.00 H new ATOM 708 N THR A 586 64.233 -7.397 -0.042 1.00 0.00 N ATOM 709 CA THR A 586 65.351 -7.668 0.915 1.00 0.00 C ATOM 710 C THR A 586 65.529 -6.500 1.891 1.00 0.00 C ATOM 711 O THR A 586 66.635 -6.179 2.282 1.00 0.00 O ATOM 712 CB THR A 586 66.656 -7.867 0.132 1.00 0.00 C ATOM 713 OG1 THR A 586 66.917 -6.710 -0.651 1.00 0.00 O ATOM 714 CG2 THR A 586 66.534 -9.087 -0.785 1.00 0.00 C ATOM 0 H THR A 586 64.087 -6.415 -0.278 1.00 0.00 H new ATOM 0 HA THR A 586 65.109 -8.567 1.482 1.00 0.00 H new ATOM 0 HB THR A 586 67.474 -8.028 0.834 1.00 0.00 H new ATOM 0 HG1 THR A 586 67.751 -6.834 -1.151 1.00 0.00 H new ATOM 0 HG21 THR A 586 67.464 -9.222 -1.337 1.00 0.00 H new ATOM 0 HG22 THR A 586 66.337 -9.975 -0.185 1.00 0.00 H new ATOM 0 HG23 THR A 586 65.714 -8.934 -1.487 1.00 0.00 H new ATOM 722 N PHE A 587 64.462 -5.865 2.303 1.00 0.00 N ATOM 723 CA PHE A 587 64.608 -4.733 3.264 1.00 0.00 C ATOM 724 C PHE A 587 64.288 -5.212 4.679 1.00 0.00 C ATOM 725 O PHE A 587 63.918 -6.348 4.906 1.00 0.00 O ATOM 726 CB PHE A 587 63.657 -3.578 2.891 1.00 0.00 C ATOM 727 CG PHE A 587 62.390 -3.642 3.724 1.00 0.00 C ATOM 728 CD1 PHE A 587 61.622 -4.814 3.750 1.00 0.00 C ATOM 729 CD2 PHE A 587 61.989 -2.530 4.475 1.00 0.00 C ATOM 730 CE1 PHE A 587 60.458 -4.871 4.525 1.00 0.00 C ATOM 731 CE2 PHE A 587 60.824 -2.588 5.249 1.00 0.00 C ATOM 732 CZ PHE A 587 60.059 -3.759 5.274 1.00 0.00 C ATOM 0 H PHE A 587 63.506 -6.079 2.019 1.00 0.00 H new ATOM 0 HA PHE A 587 65.636 -4.373 3.219 1.00 0.00 H new ATOM 0 HB2 PHE A 587 64.156 -2.622 3.051 1.00 0.00 H new ATOM 0 HB3 PHE A 587 63.406 -3.634 1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 587 61.928 -5.673 3.172 1.00 0.00 H new ATOM 0 HD2 PHE A 587 62.580 -1.626 4.457 1.00 0.00 H new ATOM 0 HE1 PHE A 587 59.867 -5.775 4.545 1.00 0.00 H new ATOM 0 HE2 PHE A 587 60.516 -1.729 5.827 1.00 0.00 H new ATOM 0 HZ PHE A 587 59.160 -3.804 5.871 1.00 0.00 H new ATOM 742 N LYS A 588 64.408 -4.324 5.616 1.00 0.00 N ATOM 743 CA LYS A 588 64.098 -4.641 7.033 1.00 0.00 C ATOM 744 C LYS A 588 63.410 -3.412 7.627 1.00 0.00 C ATOM 745 O LYS A 588 63.371 -2.368 7.007 1.00 0.00 O ATOM 746 CB LYS A 588 65.397 -4.924 7.794 1.00 0.00 C ATOM 747 CG LYS A 588 65.948 -6.308 7.423 1.00 0.00 C ATOM 748 CD LYS A 588 64.973 -7.412 7.850 1.00 0.00 C ATOM 749 CE LYS A 588 64.553 -7.208 9.309 1.00 0.00 C ATOM 750 NZ LYS A 588 63.872 -8.437 9.805 1.00 0.00 N ATOM 0 H LYS A 588 64.716 -3.365 5.456 1.00 0.00 H new ATOM 0 HA LYS A 588 63.458 -5.520 7.106 1.00 0.00 H new ATOM 0 HB2 LYS A 588 66.136 -4.158 7.561 1.00 0.00 H new ATOM 0 HB3 LYS A 588 65.214 -4.875 8.867 1.00 0.00 H new ATOM 0 HG2 LYS A 588 66.117 -6.361 6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 588 66.913 -6.462 7.905 1.00 0.00 H new ATOM 0 HD2 LYS A 588 64.094 -7.401 7.205 1.00 0.00 H new ATOM 0 HD3 LYS A 588 65.443 -8.388 7.732 1.00 0.00 H new ATOM 0 HE2 LYS A 588 65.427 -6.990 9.923 1.00 0.00 H new ATOM 0 HE3 LYS A 588 63.885 -6.351 9.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 63.586 -8.300 10.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 63.030 -8.625 9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 64.524 -9.245 9.741 1.00 0.00 H new ATOM 764 N GLU A 589 62.867 -3.508 8.807 1.00 0.00 N ATOM 765 CA GLU A 589 62.194 -2.316 9.393 1.00 0.00 C ATOM 766 C GLU A 589 62.447 -2.250 10.898 1.00 0.00 C ATOM 767 O GLU A 589 62.627 -3.254 11.563 1.00 0.00 O ATOM 768 CB GLU A 589 60.685 -2.379 9.116 1.00 0.00 C ATOM 769 CG GLU A 589 59.975 -3.164 10.223 1.00 0.00 C ATOM 770 CD GLU A 589 58.601 -3.618 9.726 1.00 0.00 C ATOM 771 OE1 GLU A 589 58.534 -4.666 9.104 1.00 0.00 O ATOM 772 OE2 GLU A 589 57.639 -2.908 9.972 1.00 0.00 O ATOM 0 H GLU A 589 62.859 -4.348 9.385 1.00 0.00 H new ATOM 0 HA GLU A 589 62.605 -1.418 8.931 1.00 0.00 H new ATOM 0 HB2 GLU A 589 60.277 -1.370 9.057 1.00 0.00 H new ATOM 0 HB3 GLU A 589 60.505 -2.853 8.151 1.00 0.00 H new ATOM 0 HG2 GLU A 589 60.573 -4.028 10.511 1.00 0.00 H new ATOM 0 HG3 GLU A 589 59.865 -2.542 11.111 1.00 0.00 H new ATOM 779 N GLN A 590 62.455 -1.062 11.429 1.00 0.00 N ATOM 780 CA GLN A 590 62.683 -0.873 12.883 1.00 0.00 C ATOM 781 C GLN A 590 62.003 0.428 13.301 1.00 0.00 C ATOM 782 O GLN A 590 61.913 1.357 12.528 1.00 0.00 O ATOM 783 CB GLN A 590 64.186 -0.774 13.157 1.00 0.00 C ATOM 784 CG GLN A 590 64.448 -0.874 14.663 1.00 0.00 C ATOM 785 CD GLN A 590 64.257 -2.320 15.127 1.00 0.00 C ATOM 786 OE1 GLN A 590 64.667 -3.294 14.366 1.00 0.00 O flip ATOM 787 NE2 GLN A 590 63.729 -2.564 16.194 1.00 0.00 N flip ATOM 0 H GLN A 590 62.310 -0.199 10.905 1.00 0.00 H new ATOM 0 HA GLN A 590 62.276 -1.714 13.444 1.00 0.00 H new ATOM 0 HB2 GLN A 590 64.713 -1.571 12.633 1.00 0.00 H new ATOM 0 HB3 GLN A 590 64.573 0.170 12.773 1.00 0.00 H new ATOM 0 HG2 GLN A 590 65.461 -0.541 14.888 1.00 0.00 H new ATOM 0 HG3 GLN A 590 63.768 -0.216 15.204 1.00 0.00 H new ATOM 0 HE21 GLN A 590 63.408 -1.801 16.790 1.00 0.00 H new ATOM 0 HE22 GLN A 590 63.607 -3.531 16.493 1.00 0.00 H new ATOM 796 N ASN A 591 61.523 0.504 14.510 1.00 0.00 N ATOM 797 CA ASN A 591 60.851 1.755 14.971 1.00 0.00 C ATOM 798 C ASN A 591 59.710 2.136 14.013 1.00 0.00 C ATOM 799 O ASN A 591 59.269 3.269 13.990 1.00 0.00 O ATOM 800 CB ASN A 591 61.878 2.890 15.026 1.00 0.00 C ATOM 801 CG ASN A 591 62.795 2.695 16.234 1.00 0.00 C ATOM 802 OD1 ASN A 591 62.348 2.717 17.364 1.00 0.00 O ATOM 803 ND2 ASN A 591 64.070 2.504 16.042 1.00 0.00 N ATOM 0 H ASN A 591 61.566 -0.245 15.201 1.00 0.00 H new ATOM 0 HA ASN A 591 60.432 1.588 15.963 1.00 0.00 H new ATOM 0 HB2 ASN A 591 62.467 2.906 14.109 1.00 0.00 H new ATOM 0 HB3 ASN A 591 61.369 3.851 15.095 1.00 0.00 H new ATOM 0 HD21 ASN A 591 64.692 2.373 16.840 1.00 0.00 H new ATOM 0 HD22 ASN A 591 64.446 2.485 15.094 1.00 0.00 H new ATOM 810 N ASP A 592 59.228 1.194 13.233 1.00 0.00 N ATOM 811 CA ASP A 592 58.103 1.478 12.281 1.00 0.00 C ATOM 812 C ASP A 592 58.617 2.174 11.013 1.00 0.00 C ATOM 813 O ASP A 592 57.900 2.925 10.380 1.00 0.00 O ATOM 814 CB ASP A 592 57.054 2.370 12.958 1.00 0.00 C ATOM 815 CG ASP A 592 55.656 1.991 12.460 1.00 0.00 C ATOM 816 OD1 ASP A 592 55.006 1.203 13.127 1.00 0.00 O ATOM 817 OD2 ASP A 592 55.260 2.494 11.421 1.00 0.00 O ATOM 0 H ASP A 592 59.569 0.233 13.215 1.00 0.00 H new ATOM 0 HA ASP A 592 57.652 0.526 12.000 1.00 0.00 H new ATOM 0 HB2 ASP A 592 57.109 2.255 14.041 1.00 0.00 H new ATOM 0 HB3 ASP A 592 57.257 3.418 12.738 1.00 0.00 H new ATOM 822 N LYS A 593 59.839 1.924 10.622 1.00 0.00 N ATOM 823 CA LYS A 593 60.367 2.567 9.380 1.00 0.00 C ATOM 824 C LYS A 593 61.254 1.564 8.634 1.00 0.00 C ATOM 825 O LYS A 593 61.793 0.651 9.226 1.00 0.00 O ATOM 826 CB LYS A 593 61.168 3.837 9.715 1.00 0.00 C ATOM 827 CG LYS A 593 61.362 3.988 11.228 1.00 0.00 C ATOM 828 CD LYS A 593 61.802 5.422 11.539 1.00 0.00 C ATOM 829 CE LYS A 593 62.028 5.577 13.044 1.00 0.00 C ATOM 830 NZ LYS A 593 62.378 6.993 13.350 1.00 0.00 N ATOM 0 H LYS A 593 60.492 1.306 11.105 1.00 0.00 H new ATOM 0 HA LYS A 593 59.528 2.858 8.748 1.00 0.00 H new ATOM 0 HB2 LYS A 593 62.140 3.797 9.223 1.00 0.00 H new ATOM 0 HB3 LYS A 593 60.648 4.712 9.323 1.00 0.00 H new ATOM 0 HG2 LYS A 593 60.433 3.758 11.750 1.00 0.00 H new ATOM 0 HG3 LYS A 593 62.111 3.280 11.583 1.00 0.00 H new ATOM 0 HD2 LYS A 593 62.719 5.657 10.998 1.00 0.00 H new ATOM 0 HD3 LYS A 593 61.043 6.127 11.201 1.00 0.00 H new ATOM 0 HE2 LYS A 593 61.130 5.287 13.589 1.00 0.00 H new ATOM 0 HE3 LYS A 593 62.828 4.914 13.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 593 62.532 7.099 14.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 593 63.246 7.254 12.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 593 61.600 7.615 13.050 1.00 0.00 H new ATOM 844 N PRO A 594 61.388 1.723 7.337 1.00 0.00 N ATOM 845 CA PRO A 594 62.209 0.792 6.505 1.00 0.00 C ATOM 846 C PRO A 594 63.707 0.924 6.748 1.00 0.00 C ATOM 847 O PRO A 594 64.201 1.953 7.167 1.00 0.00 O ATOM 848 CB PRO A 594 61.869 1.249 5.093 1.00 0.00 C ATOM 849 CG PRO A 594 61.328 2.672 5.195 1.00 0.00 C ATOM 850 CD PRO A 594 60.739 2.841 6.598 1.00 0.00 C ATOM 0 HA PRO A 594 61.991 -0.253 6.724 1.00 0.00 H new ATOM 0 HB2 PRO A 594 62.753 1.219 4.456 1.00 0.00 H new ATOM 0 HB3 PRO A 594 61.129 0.588 4.643 1.00 0.00 H new ATOM 0 HG2 PRO A 594 62.123 3.398 5.023 1.00 0.00 H new ATOM 0 HG3 PRO A 594 60.566 2.848 4.436 1.00 0.00 H new ATOM 0 HD2 PRO A 594 60.982 3.812 7.029 1.00 0.00 H new ATOM 0 HD3 PRO A 594 59.652 2.755 6.598 1.00 0.00 H new ATOM 858 N TYR A 595 64.421 -0.122 6.462 1.00 0.00 N ATOM 859 CA TYR A 595 65.897 -0.127 6.640 1.00 0.00 C ATOM 860 C TYR A 595 66.466 -1.261 5.792 1.00 0.00 C ATOM 861 O TYR A 595 66.057 -2.396 5.930 1.00 0.00 O ATOM 862 CB TYR A 595 66.241 -0.388 8.112 1.00 0.00 C ATOM 863 CG TYR A 595 65.894 0.820 8.948 1.00 0.00 C ATOM 864 CD1 TYR A 595 66.691 1.967 8.885 1.00 0.00 C ATOM 865 CD2 TYR A 595 64.772 0.793 9.785 1.00 0.00 C ATOM 866 CE1 TYR A 595 66.366 3.089 9.658 1.00 0.00 C ATOM 867 CE2 TYR A 595 64.449 1.913 10.557 1.00 0.00 C ATOM 868 CZ TYR A 595 65.245 3.061 10.493 1.00 0.00 C ATOM 869 OH TYR A 595 64.924 4.167 11.253 1.00 0.00 O ATOM 0 H TYR A 595 64.035 -0.996 6.104 1.00 0.00 H new ATOM 0 HA TYR A 595 66.315 0.834 6.340 1.00 0.00 H new ATOM 0 HB2 TYR A 595 65.694 -1.259 8.473 1.00 0.00 H new ATOM 0 HB3 TYR A 595 67.302 -0.615 8.211 1.00 0.00 H new ATOM 0 HD1 TYR A 595 67.557 1.988 8.240 1.00 0.00 H new ATOM 0 HD2 TYR A 595 64.156 -0.093 9.834 1.00 0.00 H new ATOM 0 HE1 TYR A 595 66.981 3.975 9.609 1.00 0.00 H new ATOM 0 HE2 TYR A 595 63.584 1.892 11.203 1.00 0.00 H new ATOM 0 HH TYR A 595 65.221 4.979 10.791 1.00 0.00 H new ATOM 879 N CYS A 596 67.398 -0.983 4.918 1.00 0.00 N ATOM 880 CA CYS A 596 67.964 -2.083 4.087 1.00 0.00 C ATOM 881 C CYS A 596 68.404 -3.206 5.015 1.00 0.00 C ATOM 882 O CYS A 596 68.859 -2.967 6.116 1.00 0.00 O ATOM 883 CB CYS A 596 69.173 -1.592 3.283 1.00 0.00 C ATOM 884 SG CYS A 596 68.972 0.156 2.865 1.00 0.00 S ATOM 0 H CYS A 596 67.786 -0.056 4.746 1.00 0.00 H new ATOM 0 HA CYS A 596 67.204 -2.432 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 596 70.086 -1.733 3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 596 69.278 -2.182 2.373 1.00 0.00 H new ATOM 0 HG CYS A 596 70.004 0.561 2.186 1.00 0.00 H new ATOM 889 N GLN A 597 68.274 -4.424 4.585 1.00 0.00 N ATOM 890 CA GLN A 597 68.693 -5.560 5.444 1.00 0.00 C ATOM 891 C GLN A 597 70.120 -5.294 5.923 1.00 0.00 C ATOM 892 O GLN A 597 70.471 -5.578 7.049 1.00 0.00 O ATOM 893 CB GLN A 597 68.614 -6.846 4.614 1.00 0.00 C ATOM 894 CG GLN A 597 69.754 -7.808 4.974 1.00 0.00 C ATOM 895 CD GLN A 597 69.665 -8.215 6.450 1.00 0.00 C ATOM 896 OE1 GLN A 597 68.576 -7.967 7.128 1.00 0.00 O flip ATOM 897 NE2 GLN A 597 70.600 -8.768 6.994 1.00 0.00 N flip ATOM 0 H GLN A 597 67.895 -4.684 3.674 1.00 0.00 H new ATOM 0 HA GLN A 597 68.046 -5.668 6.314 1.00 0.00 H new ATOM 0 HB2 GLN A 597 67.655 -7.334 4.785 1.00 0.00 H new ATOM 0 HB3 GLN A 597 68.662 -6.601 3.553 1.00 0.00 H new ATOM 0 HG2 GLN A 597 69.703 -8.695 4.342 1.00 0.00 H new ATOM 0 HG3 GLN A 597 70.715 -7.332 4.779 1.00 0.00 H new ATOM 0 HE21 GLN A 597 71.452 -8.964 6.469 1.00 0.00 H new ATOM 0 HE22 GLN A 597 70.533 -9.036 7.976 1.00 0.00 H new ATOM 906 N ASN A 598 70.930 -4.713 5.078 1.00 0.00 N ATOM 907 CA ASN A 598 72.323 -4.385 5.478 1.00 0.00 C ATOM 908 C ASN A 598 72.267 -3.297 6.549 1.00 0.00 C ATOM 909 O ASN A 598 73.009 -3.320 7.510 1.00 0.00 O ATOM 910 CB ASN A 598 73.102 -3.878 4.260 1.00 0.00 C ATOM 911 CG ASN A 598 74.536 -3.537 4.673 1.00 0.00 C ATOM 912 OD1 ASN A 598 74.884 -2.381 4.806 1.00 0.00 O ATOM 913 ND2 ASN A 598 75.388 -4.502 4.884 1.00 0.00 N ATOM 0 H ASN A 598 70.682 -4.452 4.124 1.00 0.00 H new ATOM 0 HA ASN A 598 72.824 -5.270 5.869 1.00 0.00 H new ATOM 0 HB2 ASN A 598 73.109 -4.638 3.478 1.00 0.00 H new ATOM 0 HB3 ASN A 598 72.613 -2.997 3.844 1.00 0.00 H new ATOM 0 HD21 ASN A 598 76.346 -4.285 5.160 1.00 0.00 H new ATOM 0 HD22 ASN A 598 75.097 -5.473 4.773 1.00 0.00 H new ATOM 920 N CYS A 599 71.363 -2.358 6.401 1.00 0.00 N ATOM 921 CA CYS A 599 71.224 -1.281 7.420 1.00 0.00 C ATOM 922 C CYS A 599 70.710 -1.920 8.707 1.00 0.00 C ATOM 923 O CYS A 599 71.368 -1.891 9.719 1.00 0.00 O ATOM 924 CB CYS A 599 70.224 -0.225 6.937 1.00 0.00 C ATOM 925 SG CYS A 599 71.056 0.948 5.836 1.00 0.00 S ATOM 0 H CYS A 599 70.716 -2.295 5.615 1.00 0.00 H new ATOM 0 HA CYS A 599 72.185 -0.795 7.587 1.00 0.00 H new ATOM 0 HB2 CYS A 599 69.397 -0.706 6.414 1.00 0.00 H new ATOM 0 HB3 CYS A 599 69.797 0.302 7.790 1.00 0.00 H new ATOM 0 HG CYS A 599 70.530 0.878 4.649 1.00 0.00 H new ATOM 930 N PHE A 600 69.550 -2.529 8.660 1.00 0.00 N ATOM 931 CA PHE A 600 68.997 -3.209 9.873 1.00 0.00 C ATOM 932 C PHE A 600 70.095 -4.092 10.463 1.00 0.00 C ATOM 933 O PHE A 600 70.348 -4.089 11.650 1.00 0.00 O ATOM 934 CB PHE A 600 67.804 -4.069 9.445 1.00 0.00 C ATOM 935 CG PHE A 600 67.384 -5.000 10.561 1.00 0.00 C ATOM 936 CD1 PHE A 600 66.331 -4.645 11.414 1.00 0.00 C ATOM 937 CD2 PHE A 600 68.038 -6.228 10.732 1.00 0.00 C ATOM 938 CE1 PHE A 600 65.934 -5.515 12.436 1.00 0.00 C ATOM 939 CE2 PHE A 600 67.642 -7.096 11.756 1.00 0.00 C ATOM 940 CZ PHE A 600 66.590 -6.740 12.607 1.00 0.00 C ATOM 0 H PHE A 600 68.960 -2.584 7.830 1.00 0.00 H new ATOM 0 HA PHE A 600 68.669 -2.484 10.618 1.00 0.00 H new ATOM 0 HB2 PHE A 600 66.968 -3.427 9.167 1.00 0.00 H new ATOM 0 HB3 PHE A 600 68.067 -4.650 8.561 1.00 0.00 H new ATOM 0 HD1 PHE A 600 65.825 -3.700 11.283 1.00 0.00 H new ATOM 0 HD2 PHE A 600 68.848 -6.504 10.073 1.00 0.00 H new ATOM 0 HE1 PHE A 600 65.122 -5.241 13.093 1.00 0.00 H new ATOM 0 HE2 PHE A 600 68.148 -8.041 11.889 1.00 0.00 H new ATOM 0 HZ PHE A 600 66.284 -7.411 13.396 1.00 0.00 H new ATOM 950 N LEU A 601 70.765 -4.822 9.618 1.00 0.00 N ATOM 951 CA LEU A 601 71.880 -5.691 10.076 1.00 0.00 C ATOM 952 C LEU A 601 72.939 -4.799 10.736 1.00 0.00 C ATOM 953 O LEU A 601 73.698 -5.225 11.582 1.00 0.00 O ATOM 954 CB LEU A 601 72.460 -6.393 8.846 1.00 0.00 C ATOM 955 CG LEU A 601 73.705 -7.197 9.217 1.00 0.00 C ATOM 956 CD1 LEU A 601 73.291 -8.476 9.948 1.00 0.00 C ATOM 957 CD2 LEU A 601 74.457 -7.558 7.935 1.00 0.00 C ATOM 0 H LEU A 601 70.584 -4.853 8.615 1.00 0.00 H new ATOM 0 HA LEU A 601 71.543 -6.438 10.795 1.00 0.00 H new ATOM 0 HB2 LEU A 601 71.710 -7.055 8.412 1.00 0.00 H new ATOM 0 HB3 LEU A 601 72.712 -5.654 8.085 1.00 0.00 H new ATOM 0 HG LEU A 601 74.348 -6.606 9.870 1.00 0.00 H new ATOM 0 HD11 LEU A 601 74.180 -9.048 10.212 1.00 0.00 H new ATOM 0 HD12 LEU A 601 72.744 -8.216 10.855 1.00 0.00 H new ATOM 0 HD13 LEU A 601 72.653 -9.076 9.299 1.00 0.00 H new ATOM 0 HD21 LEU A 601 75.349 -8.133 8.186 1.00 0.00 H new ATOM 0 HD22 LEU A 601 73.811 -8.154 7.290 1.00 0.00 H new ATOM 0 HD23 LEU A 601 74.748 -6.645 7.415 1.00 0.00 H new ATOM 969 N LYS A 602 72.970 -3.553 10.346 1.00 0.00 N ATOM 970 CA LYS A 602 73.944 -2.580 10.918 1.00 0.00 C ATOM 971 C LYS A 602 73.335 -1.899 12.151 1.00 0.00 C ATOM 972 O LYS A 602 74.016 -1.628 13.120 1.00 0.00 O ATOM 973 CB LYS A 602 74.245 -1.512 9.862 1.00 0.00 C ATOM 974 CG LYS A 602 75.739 -1.197 9.847 1.00 0.00 C ATOM 975 CD LYS A 602 76.504 -2.328 9.148 1.00 0.00 C ATOM 976 CE LYS A 602 76.292 -2.239 7.634 1.00 0.00 C ATOM 977 NZ LYS A 602 77.409 -2.935 6.934 1.00 0.00 N ATOM 0 H LYS A 602 72.347 -3.161 9.640 1.00 0.00 H new ATOM 0 HA LYS A 602 74.856 -3.102 11.206 1.00 0.00 H new ATOM 0 HB2 LYS A 602 73.929 -1.862 8.879 1.00 0.00 H new ATOM 0 HB3 LYS A 602 73.677 -0.607 10.076 1.00 0.00 H new ATOM 0 HG2 LYS A 602 75.915 -0.253 9.331 1.00 0.00 H new ATOM 0 HG3 LYS A 602 76.104 -1.075 10.867 1.00 0.00 H new ATOM 0 HD2 LYS A 602 77.567 -2.258 9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 602 76.160 -3.294 9.517 1.00 0.00 H new ATOM 0 HE2 LYS A 602 75.339 -2.693 7.362 1.00 0.00 H new ATOM 0 HE3 LYS A 602 76.248 -1.195 7.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 602 77.360 -2.733 5.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 602 78.318 -2.598 7.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 602 77.329 -3.961 7.087 1.00 0.00 H new ATOM 991 N LEU A 603 72.061 -1.602 12.109 1.00 0.00 N ATOM 992 CA LEU A 603 71.406 -0.922 13.265 1.00 0.00 C ATOM 993 C LEU A 603 70.994 -1.961 14.308 1.00 0.00 C ATOM 994 O LEU A 603 71.360 -1.877 15.464 1.00 0.00 O ATOM 995 CB LEU A 603 70.150 -0.172 12.792 1.00 0.00 C ATOM 996 CG LEU A 603 70.364 0.432 11.398 1.00 0.00 C ATOM 997 CD1 LEU A 603 69.159 1.302 11.033 1.00 0.00 C ATOM 998 CD2 LEU A 603 71.631 1.294 11.381 1.00 0.00 C ATOM 0 H LEU A 603 71.445 -1.802 11.321 1.00 0.00 H new ATOM 0 HA LEU A 603 72.112 -0.216 13.701 1.00 0.00 H new ATOM 0 HB2 LEU A 603 69.301 -0.855 12.770 1.00 0.00 H new ATOM 0 HB3 LEU A 603 69.905 0.619 13.501 1.00 0.00 H new ATOM 0 HG LEU A 603 70.474 -0.377 10.675 1.00 0.00 H new ATOM 0 HD11 LEU A 603 69.308 1.733 10.043 1.00 0.00 H new ATOM 0 HD12 LEU A 603 68.256 0.691 11.031 1.00 0.00 H new ATOM 0 HD13 LEU A 603 69.053 2.103 11.765 1.00 0.00 H new ATOM 0 HD21 LEU A 603 71.771 1.716 10.386 1.00 0.00 H new ATOM 0 HD22 LEU A 603 71.532 2.101 12.107 1.00 0.00 H new ATOM 0 HD23 LEU A 603 72.493 0.679 11.638 1.00 0.00 H new ATOM 1010 N PHE A 604 70.221 -2.932 13.905 1.00 0.00 N ATOM 1011 CA PHE A 604 69.759 -3.980 14.859 1.00 0.00 C ATOM 1012 C PHE A 604 70.914 -4.920 15.209 1.00 0.00 C ATOM 1013 O PHE A 604 70.873 -5.617 16.205 1.00 0.00 O ATOM 1014 CB PHE A 604 68.628 -4.784 14.214 1.00 0.00 C ATOM 1015 CG PHE A 604 67.765 -5.398 15.292 1.00 0.00 C ATOM 1016 CD1 PHE A 604 67.887 -6.759 15.598 1.00 0.00 C ATOM 1017 CD2 PHE A 604 66.841 -4.605 15.986 1.00 0.00 C ATOM 1018 CE1 PHE A 604 67.086 -7.327 16.596 1.00 0.00 C ATOM 1019 CE2 PHE A 604 66.041 -5.174 16.983 1.00 0.00 C ATOM 1020 CZ PHE A 604 66.163 -6.534 17.288 1.00 0.00 C ATOM 0 H PHE A 604 69.887 -3.045 12.948 1.00 0.00 H new ATOM 0 HA PHE A 604 69.402 -3.502 15.771 1.00 0.00 H new ATOM 0 HB2 PHE A 604 68.026 -4.137 13.576 1.00 0.00 H new ATOM 0 HB3 PHE A 604 69.041 -5.565 13.576 1.00 0.00 H new ATOM 0 HD1 PHE A 604 68.599 -7.371 15.064 1.00 0.00 H new ATOM 0 HD2 PHE A 604 66.746 -3.555 15.751 1.00 0.00 H new ATOM 0 HE1 PHE A 604 67.180 -8.377 16.832 1.00 0.00 H new ATOM 0 HE2 PHE A 604 65.329 -4.563 17.518 1.00 0.00 H new ATOM 0 HZ PHE A 604 65.545 -6.972 18.058 1.00 0.00 H new ATOM 1030 N CYS A 605 71.941 -4.952 14.400 1.00 0.00 N ATOM 1031 CA CYS A 605 73.093 -5.857 14.693 1.00 0.00 C ATOM 1032 C CYS A 605 74.405 -5.183 14.268 1.00 0.00 C ATOM 1033 O CYS A 605 75.343 -5.895 13.946 1.00 0.00 O ATOM 1034 CB CYS A 605 72.907 -7.175 13.931 1.00 0.00 C ATOM 1035 SG CYS A 605 73.807 -8.496 14.780 1.00 0.00 S ATOM 1036 OXT CYS A 605 74.451 -3.966 14.278 1.00 0.00 O ATOM 0 H CYS A 605 72.032 -4.393 13.552 1.00 0.00 H new ATOM 0 HA CYS A 605 73.135 -6.062 15.763 1.00 0.00 H new ATOM 0 HB2 CYS A 605 71.848 -7.424 13.868 1.00 0.00 H new ATOM 0 HB3 CYS A 605 73.271 -7.071 12.909 1.00 0.00 H new ATOM 0 HG CYS A 605 73.648 -9.614 14.135 1.00 0.00 H new