USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 601 CYS SG : rot 152:sc= 1.45 USER MOD Set 1.2: A 604 CYS SG : rot -46:sc= 1.55 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.987 K(o=4,f=-2.5!) USER MOD Set 2.1: A 573 CYS SG : rot 157:sc= 1.64 USER MOD Set 2.2: A 576 CYS SG : rot -44:sc= 3.23 USER MOD Set 2.3: A 578 SER OG : rot 82:sc= 1.84 USER MOD Set 2.4: A 591 CYS SG : rot 176:sc= 1.7 USER MOD Set 2.5: A 596 CYS SG : rot 174:sc= 1.38 USER MOD Single : A 571 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 577 GLN : amide:sc= 0.926 K(o=0.93,f=0) USER MOD Single : A 581 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 582 TYR OH : rot 180:sc= 0 USER MOD Single : A 583 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 585 HIS : no HD1:sc= 0.268 K(o=0.27,f=-2.5!) USER MOD Single : A 586 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 587 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 592 SER OG : rot -30:sc= 0.0598 USER MOD Single : A 606 CYS SG : rot 62:sc= 0.145 USER MOD Single : A 608 TYR OH : rot 4:sc= 0.00537 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -0.938 -5.974 -7.783 1.00 0.00 N ATOM 53 CA LEU A 570 -0.882 -4.522 -7.603 1.00 0.00 C ATOM 54 C LEU A 570 -2.215 -4.046 -7.013 1.00 0.00 C ATOM 55 O LEU A 570 -3.283 -4.361 -7.546 1.00 0.00 O ATOM 56 CB LEU A 570 -0.597 -3.819 -8.947 1.00 0.00 C ATOM 57 CG LEU A 570 0.779 -4.139 -9.564 1.00 0.00 C ATOM 58 CD1 LEU A 570 0.884 -3.561 -10.959 1.00 0.00 C ATOM 59 CD2 LEU A 570 1.944 -3.552 -8.771 1.00 0.00 C ATOM 0 HA LEU A 570 -0.071 -4.269 -6.920 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -1.373 -4.099 -9.659 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.672 -2.741 -8.801 1.00 0.00 H new ATOM 0 HG LEU A 570 0.846 -5.227 -9.562 1.00 0.00 H new ATOM 0 HD11 LEU A 570 1.862 -3.797 -11.378 1.00 0.00 H new ATOM 0 HD12 LEU A 570 0.106 -3.990 -11.590 1.00 0.00 H new ATOM 0 HD13 LEU A 570 0.760 -2.479 -10.915 1.00 0.00 H new ATOM 0 HD21 LEU A 570 2.884 -3.813 -9.258 1.00 0.00 H new ATOM 0 HD22 LEU A 570 1.846 -2.467 -8.730 1.00 0.00 H new ATOM 0 HD23 LEU A 570 1.935 -3.956 -7.759 1.00 0.00 H new ATOM 71 N LYS A 571 -2.153 -3.299 -5.907 1.00 0.00 N ATOM 72 CA LYS A 571 -3.330 -2.825 -5.159 1.00 0.00 C ATOM 73 C LYS A 571 -3.687 -1.370 -5.507 1.00 0.00 C ATOM 74 O LYS A 571 -2.793 -0.586 -5.845 1.00 0.00 O ATOM 75 CB LYS A 571 -3.125 -3.006 -3.644 1.00 0.00 C ATOM 76 CG LYS A 571 -2.923 -4.478 -3.248 1.00 0.00 C ATOM 77 CD LYS A 571 -2.841 -4.625 -1.722 1.00 0.00 C ATOM 78 CE LYS A 571 -2.587 -6.075 -1.280 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.754 -6.963 -1.530 1.00 0.00 N ATOM 0 H LYS A 571 -1.269 -2.999 -5.496 1.00 0.00 H new ATOM 0 HA LYS A 571 -4.178 -3.439 -5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.259 -2.426 -3.326 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.989 -2.606 -3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.747 -5.079 -3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -2.010 -4.860 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -2.042 -3.988 -1.342 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -3.770 -4.271 -1.276 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -1.718 -6.465 -1.810 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -2.345 -6.090 -0.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -3.530 -7.928 -1.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -4.578 -6.609 -1.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -3.971 -6.973 -2.547 1.00 0.00 H new ATOM 93 N PRO A 572 -4.971 -0.986 -5.399 1.00 0.00 N ATOM 94 CA PRO A 572 -5.406 0.394 -5.548 1.00 0.00 C ATOM 95 C PRO A 572 -4.959 1.246 -4.352 1.00 0.00 C ATOM 96 O PRO A 572 -5.170 0.883 -3.191 1.00 0.00 O ATOM 97 CB PRO A 572 -6.931 0.335 -5.666 1.00 0.00 C ATOM 98 CG PRO A 572 -7.306 -0.926 -4.884 1.00 0.00 C ATOM 99 CD PRO A 572 -6.100 -1.847 -5.080 1.00 0.00 C ATOM 0 HA PRO A 572 -4.963 0.865 -6.425 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.400 1.223 -5.243 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -7.250 0.271 -6.706 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.476 -0.708 -3.830 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -8.221 -1.378 -5.267 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.903 -2.426 -4.178 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -6.283 -2.560 -5.883 1.00 0.00 H new ATOM 107 N CYS A 573 -4.384 2.407 -4.649 1.00 0.00 N ATOM 108 CA CYS A 573 -4.049 3.455 -3.695 1.00 0.00 C ATOM 109 C CYS A 573 -5.284 3.895 -2.876 1.00 0.00 C ATOM 110 O CYS A 573 -6.338 4.191 -3.451 1.00 0.00 O ATOM 111 CB CYS A 573 -3.470 4.588 -4.539 1.00 0.00 C ATOM 112 SG CYS A 573 -3.212 6.154 -3.631 1.00 0.00 S ATOM 0 H CYS A 573 -4.128 2.653 -5.605 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.332 3.116 -2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.517 4.263 -4.956 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -4.138 4.776 -5.380 1.00 0.00 H new ATOM 0 HG CYS A 573 -2.310 6.865 -4.240 1.00 0.00 H new ATOM 117 N PRO A 574 -5.191 3.975 -1.540 1.00 0.00 N ATOM 118 CA PRO A 574 -6.308 4.338 -0.670 1.00 0.00 C ATOM 119 C PRO A 574 -6.732 5.818 -0.794 1.00 0.00 C ATOM 120 O PRO A 574 -7.773 6.195 -0.249 1.00 0.00 O ATOM 121 CB PRO A 574 -5.836 3.957 0.739 1.00 0.00 C ATOM 122 CG PRO A 574 -4.327 4.135 0.646 1.00 0.00 C ATOM 123 CD PRO A 574 -4.006 3.678 -0.762 1.00 0.00 C ATOM 0 HA PRO A 574 -7.220 3.810 -0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.274 4.602 1.501 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -6.108 2.933 0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -4.034 5.172 0.808 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.805 3.536 1.392 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.135 4.202 -1.156 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.776 2.613 -0.787 1.00 0.00 H new ATOM 131 N ARG A 575 -5.973 6.652 -1.528 1.00 0.00 N ATOM 132 CA ARG A 575 -6.333 8.043 -1.868 1.00 0.00 C ATOM 133 C ARG A 575 -7.007 8.191 -3.237 1.00 0.00 C ATOM 134 O ARG A 575 -8.065 8.821 -3.318 1.00 0.00 O ATOM 135 CB ARG A 575 -5.082 8.932 -1.840 1.00 0.00 C ATOM 136 CG ARG A 575 -4.648 9.376 -0.439 1.00 0.00 C ATOM 137 CD ARG A 575 -3.567 10.458 -0.572 1.00 0.00 C ATOM 138 NE ARG A 575 -3.242 11.081 0.724 1.00 0.00 N ATOM 139 CZ ARG A 575 -2.268 11.944 0.951 1.00 0.00 C ATOM 140 NH1 ARG A 575 -1.411 12.292 0.033 1.00 0.00 N ATOM 141 NH2 ARG A 575 -2.128 12.478 2.131 1.00 0.00 N ATOM 0 H ARG A 575 -5.070 6.372 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.057 8.354 -1.115 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.258 8.393 -2.308 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.268 9.818 -2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.503 9.764 0.115 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.263 8.525 0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -2.665 10.018 -0.998 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -3.907 11.226 -1.267 1.00 0.00 H new ATOM 0 HE ARG A 575 -3.824 10.821 1.520 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -1.477 11.894 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -0.674 12.962 0.251 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -2.771 12.230 2.883 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -1.375 13.144 2.303 1.00 0.00 H new ATOM 155 N CYS A 576 -6.398 7.642 -4.294 1.00 0.00 N ATOM 156 CA CYS A 576 -6.780 7.889 -5.696 1.00 0.00 C ATOM 157 C CYS A 576 -7.137 6.624 -6.507 1.00 0.00 C ATOM 158 O CYS A 576 -7.532 6.721 -7.672 1.00 0.00 O ATOM 159 CB CYS A 576 -5.695 8.754 -6.361 1.00 0.00 C ATOM 160 SG CYS A 576 -4.156 7.838 -6.613 1.00 0.00 S ATOM 0 H CYS A 576 -5.610 7.001 -4.201 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.723 8.435 -5.688 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -6.061 9.119 -7.321 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.499 9.629 -5.741 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.883 7.147 -5.546 1.00 0.00 H new ATOM 165 N GLN A 577 -7.036 5.443 -5.885 1.00 0.00 N ATOM 166 CA GLN A 577 -7.327 4.118 -6.456 1.00 0.00 C ATOM 167 C GLN A 577 -6.449 3.725 -7.663 1.00 0.00 C ATOM 168 O GLN A 577 -6.725 2.732 -8.342 1.00 0.00 O ATOM 169 CB GLN A 577 -8.842 3.932 -6.697 1.00 0.00 C ATOM 170 CG GLN A 577 -9.739 4.151 -5.464 1.00 0.00 C ATOM 171 CD GLN A 577 -9.764 2.959 -4.508 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.636 2.101 -4.568 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.827 2.839 -3.591 1.00 0.00 N ATOM 0 H GLN A 577 -6.732 5.381 -4.913 1.00 0.00 H new ATOM 0 HA GLN A 577 -7.032 3.393 -5.697 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -9.155 4.622 -7.480 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -9.012 2.923 -7.074 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.392 5.032 -4.924 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.755 4.361 -5.797 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -8.090 3.540 -3.520 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.838 2.045 -2.951 1.00 0.00 H new ATOM 182 N SER A 578 -5.356 4.455 -7.906 1.00 0.00 N ATOM 183 CA SER A 578 -4.342 4.129 -8.921 1.00 0.00 C ATOM 184 C SER A 578 -3.590 2.833 -8.565 1.00 0.00 C ATOM 185 O SER A 578 -3.414 2.560 -7.374 1.00 0.00 O ATOM 186 CB SER A 578 -3.328 5.275 -9.044 1.00 0.00 C ATOM 187 OG SER A 578 -3.987 6.516 -9.220 1.00 0.00 O ATOM 0 H SER A 578 -5.144 5.310 -7.392 1.00 0.00 H new ATOM 0 HA SER A 578 -4.860 3.986 -9.869 1.00 0.00 H new ATOM 0 HB2 SER A 578 -2.706 5.313 -8.150 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.663 5.089 -9.888 1.00 0.00 H new ATOM 0 HG SER A 578 -4.283 6.855 -8.350 1.00 0.00 H new ATOM 193 N PRO A 579 -3.104 2.039 -9.541 1.00 0.00 N ATOM 194 CA PRO A 579 -2.266 0.868 -9.275 1.00 0.00 C ATOM 195 C PRO A 579 -0.920 1.305 -8.679 1.00 0.00 C ATOM 196 O PRO A 579 -0.042 1.837 -9.363 1.00 0.00 O ATOM 197 CB PRO A 579 -2.112 0.146 -10.617 1.00 0.00 C ATOM 198 CG PRO A 579 -2.255 1.282 -11.629 1.00 0.00 C ATOM 199 CD PRO A 579 -3.276 2.213 -10.975 1.00 0.00 C ATOM 0 HA PRO A 579 -2.710 0.196 -8.541 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -1.146 -0.351 -10.701 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.877 -0.618 -10.756 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -1.305 1.787 -11.803 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -2.604 0.918 -12.595 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -3.105 3.249 -11.267 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -4.291 1.959 -11.282 1.00 0.00 H new ATOM 207 N ALA A 580 -0.773 1.089 -7.377 1.00 0.00 N ATOM 208 CA ALA A 580 0.419 1.422 -6.607 1.00 0.00 C ATOM 209 C ALA A 580 1.502 0.335 -6.738 1.00 0.00 C ATOM 210 O ALA A 580 1.187 -0.851 -6.874 1.00 0.00 O ATOM 211 CB ALA A 580 -0.015 1.640 -5.157 1.00 0.00 C ATOM 0 H ALA A 580 -1.505 0.663 -6.809 1.00 0.00 H new ATOM 0 HA ALA A 580 0.877 2.333 -6.992 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.855 1.892 -4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.737 2.455 -5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.473 0.728 -4.773 1.00 0.00 H new ATOM 217 N LYS A 581 2.781 0.728 -6.650 1.00 0.00 N ATOM 218 CA LYS A 581 3.937 -0.179 -6.629 1.00 0.00 C ATOM 219 C LYS A 581 3.862 -1.060 -5.385 1.00 0.00 C ATOM 220 O LYS A 581 4.041 -0.581 -4.262 1.00 0.00 O ATOM 221 CB LYS A 581 5.248 0.628 -6.673 1.00 0.00 C ATOM 222 CG LYS A 581 6.461 -0.273 -6.952 1.00 0.00 C ATOM 223 CD LYS A 581 7.748 0.557 -7.054 1.00 0.00 C ATOM 224 CE LYS A 581 8.948 -0.361 -7.323 1.00 0.00 C ATOM 225 NZ LYS A 581 10.209 0.415 -7.473 1.00 0.00 N ATOM 0 H LYS A 581 3.047 1.711 -6.590 1.00 0.00 H new ATOM 0 HA LYS A 581 3.919 -0.822 -7.509 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.178 1.394 -7.446 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.389 1.145 -5.724 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.562 -1.011 -6.156 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.304 -0.824 -7.879 1.00 0.00 H new ATOM 0 HD2 LYS A 581 7.654 1.290 -7.855 1.00 0.00 H new ATOM 0 HD3 LYS A 581 7.906 1.113 -6.130 1.00 0.00 H new ATOM 0 HE2 LYS A 581 9.053 -1.072 -6.504 1.00 0.00 H new ATOM 0 HE3 LYS A 581 8.767 -0.941 -8.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 10.999 -0.237 -7.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 10.117 1.076 -8.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.394 0.949 -6.600 1.00 0.00 H new ATOM 239 N TYR A 582 3.563 -2.337 -5.592 1.00 0.00 N ATOM 240 CA TYR A 582 3.335 -3.303 -4.522 1.00 0.00 C ATOM 241 C TYR A 582 4.657 -3.887 -4.009 1.00 0.00 C ATOM 242 O TYR A 582 5.533 -4.249 -4.798 1.00 0.00 O ATOM 243 CB TYR A 582 2.398 -4.396 -5.050 1.00 0.00 C ATOM 244 CG TYR A 582 1.915 -5.416 -4.047 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.542 -5.037 -2.745 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.806 -6.756 -4.451 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.110 -6.010 -1.828 1.00 0.00 C ATOM 248 CE2 TYR A 582 1.338 -7.729 -3.547 1.00 0.00 C ATOM 249 CZ TYR A 582 0.999 -7.360 -2.228 1.00 0.00 C ATOM 250 OH TYR A 582 0.559 -8.305 -1.353 1.00 0.00 O ATOM 0 H TYR A 582 3.470 -2.738 -6.525 1.00 0.00 H new ATOM 0 HA TYR A 582 2.868 -2.808 -3.670 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.526 -3.913 -5.491 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.910 -4.925 -5.854 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.588 -3.999 -2.450 1.00 0.00 H new ATOM 0 HD2 TYR A 582 2.081 -7.041 -5.456 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.863 -5.725 -0.816 1.00 0.00 H new ATOM 0 HE2 TYR A 582 1.239 -8.757 -3.863 1.00 0.00 H new ATOM 0 HH TYR A 582 0.544 -9.179 -1.796 1.00 0.00 H new ATOM 260 N GLN A 583 4.797 -3.990 -2.685 1.00 0.00 N ATOM 261 CA GLN A 583 6.005 -4.468 -2.007 1.00 0.00 C ATOM 262 C GLN A 583 5.643 -5.601 -1.021 1.00 0.00 C ATOM 263 O GLN A 583 5.662 -5.393 0.196 1.00 0.00 O ATOM 264 CB GLN A 583 6.722 -3.281 -1.328 1.00 0.00 C ATOM 265 CG GLN A 583 6.816 -1.990 -2.175 1.00 0.00 C ATOM 266 CD GLN A 583 7.789 -0.951 -1.619 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.419 -1.103 -0.581 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.949 0.164 -2.299 1.00 0.00 N ATOM 0 H GLN A 583 4.052 -3.736 -2.036 1.00 0.00 H new ATOM 0 HA GLN A 583 6.702 -4.892 -2.729 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.203 -3.048 -0.398 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.731 -3.593 -1.060 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.122 -2.254 -3.188 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.825 -1.542 -2.247 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.433 0.311 -3.167 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.589 0.882 -1.958 1.00 0.00 H new ATOM 277 N PRO A 584 5.266 -6.803 -1.506 1.00 0.00 N ATOM 278 CA PRO A 584 4.776 -7.905 -0.664 1.00 0.00 C ATOM 279 C PRO A 584 5.810 -8.422 0.351 1.00 0.00 C ATOM 280 O PRO A 584 5.442 -8.914 1.418 1.00 0.00 O ATOM 281 CB PRO A 584 4.364 -9.011 -1.645 1.00 0.00 C ATOM 282 CG PRO A 584 5.183 -8.720 -2.901 1.00 0.00 C ATOM 283 CD PRO A 584 5.270 -7.200 -2.907 1.00 0.00 C ATOM 0 HA PRO A 584 3.949 -7.560 -0.044 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.585 -10.001 -1.245 1.00 0.00 H new ATOM 0 HB3 PRO A 584 3.294 -8.982 -1.851 1.00 0.00 H new ATOM 0 HG2 PRO A 584 6.170 -9.181 -2.855 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.695 -9.100 -3.798 1.00 0.00 H new ATOM 0 HD2 PRO A 584 6.177 -6.861 -3.408 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.427 -6.761 -3.441 1.00 0.00 H new ATOM 291 N HIS A 585 7.104 -8.256 0.058 1.00 0.00 N ATOM 292 CA HIS A 585 8.234 -8.571 0.944 1.00 0.00 C ATOM 293 C HIS A 585 8.389 -7.598 2.128 1.00 0.00 C ATOM 294 O HIS A 585 9.028 -7.945 3.123 1.00 0.00 O ATOM 295 CB HIS A 585 9.517 -8.617 0.096 1.00 0.00 C ATOM 296 CG HIS A 585 9.898 -7.318 -0.585 1.00 0.00 C ATOM 297 ND1 HIS A 585 9.034 -6.466 -1.286 1.00 0.00 N ATOM 298 CD2 HIS A 585 11.167 -6.824 -0.679 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.804 -5.485 -1.784 1.00 0.00 C ATOM 300 NE2 HIS A 585 11.088 -5.673 -1.433 1.00 0.00 N ATOM 0 H HIS A 585 7.407 -7.882 -0.841 1.00 0.00 H new ATOM 0 HA HIS A 585 8.037 -9.540 1.402 1.00 0.00 H new ATOM 0 HB2 HIS A 585 10.343 -8.927 0.736 1.00 0.00 H new ATOM 0 HB3 HIS A 585 9.399 -9.386 -0.668 1.00 0.00 H new ATOM 0 HD2 HIS A 585 12.059 -7.252 -0.247 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.443 -4.661 -2.382 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.870 -5.067 -1.682 1.00 0.00 H new ATOM 308 N LYS A 586 7.787 -6.402 2.040 1.00 0.00 N ATOM 309 CA LYS A 586 7.779 -5.351 3.079 1.00 0.00 C ATOM 310 C LYS A 586 6.377 -5.020 3.617 1.00 0.00 C ATOM 311 O LYS A 586 6.256 -4.266 4.582 1.00 0.00 O ATOM 312 CB LYS A 586 8.462 -4.089 2.516 1.00 0.00 C ATOM 313 CG LYS A 586 9.955 -4.319 2.232 1.00 0.00 C ATOM 314 CD LYS A 586 10.618 -3.036 1.713 1.00 0.00 C ATOM 315 CE LYS A 586 12.105 -3.236 1.385 1.00 0.00 C ATOM 316 NZ LYS A 586 12.937 -3.438 2.602 1.00 0.00 N ATOM 0 H LYS A 586 7.268 -6.125 1.207 1.00 0.00 H new ATOM 0 HA LYS A 586 8.332 -5.736 3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.961 -3.785 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.350 -3.269 3.226 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.456 -4.649 3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 586 10.071 -5.116 1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 586 10.094 -2.696 0.820 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.516 -2.250 2.461 1.00 0.00 H new ATOM 0 HE2 LYS A 586 12.215 -4.098 0.727 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.473 -2.368 0.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.931 -3.568 2.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.856 -2.606 3.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.607 -4.282 3.112 1.00 0.00 H new ATOM 330 N LYS A 587 5.321 -5.573 3.000 1.00 0.00 N ATOM 331 CA LYS A 587 3.903 -5.219 3.206 1.00 0.00 C ATOM 332 C LYS A 587 3.643 -3.708 3.076 1.00 0.00 C ATOM 333 O LYS A 587 2.944 -3.094 3.883 1.00 0.00 O ATOM 334 CB LYS A 587 3.352 -5.878 4.487 1.00 0.00 C ATOM 335 CG LYS A 587 3.057 -7.363 4.233 1.00 0.00 C ATOM 336 CD LYS A 587 2.485 -8.042 5.484 1.00 0.00 C ATOM 337 CE LYS A 587 1.835 -9.394 5.155 1.00 0.00 C ATOM 338 NZ LYS A 587 2.821 -10.399 4.673 1.00 0.00 N ATOM 0 H LYS A 587 5.436 -6.315 2.310 1.00 0.00 H new ATOM 0 HA LYS A 587 3.318 -5.643 2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 587 4.074 -5.776 5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.443 -5.368 4.805 1.00 0.00 H new ATOM 0 HG2 LYS A 587 2.350 -7.459 3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 587 3.972 -7.870 3.928 1.00 0.00 H new ATOM 0 HD2 LYS A 587 3.282 -8.190 6.213 1.00 0.00 H new ATOM 0 HD3 LYS A 587 1.747 -7.387 5.947 1.00 0.00 H new ATOM 0 HE2 LYS A 587 1.334 -9.778 6.044 1.00 0.00 H new ATOM 0 HE3 LYS A 587 1.068 -9.249 4.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 2.332 -11.293 4.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 3.281 -10.047 3.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 3.540 -10.560 5.407 1.00 0.00 H new ATOM 352 N ARG A 588 4.208 -3.121 2.016 1.00 0.00 N ATOM 353 CA ARG A 588 4.160 -1.686 1.690 1.00 0.00 C ATOM 354 C ARG A 588 3.588 -1.468 0.286 1.00 0.00 C ATOM 355 O ARG A 588 3.735 -2.326 -0.585 1.00 0.00 O ATOM 356 CB ARG A 588 5.577 -1.106 1.865 1.00 0.00 C ATOM 357 CG ARG A 588 5.644 0.424 1.906 1.00 0.00 C ATOM 358 CD ARG A 588 7.091 0.883 2.108 1.00 0.00 C ATOM 359 NE ARG A 588 7.162 2.334 2.338 1.00 0.00 N ATOM 360 CZ ARG A 588 8.254 3.061 2.462 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.446 2.567 2.268 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.170 4.313 2.795 1.00 0.00 N ATOM 0 H ARG A 588 4.737 -3.656 1.327 1.00 0.00 H new ATOM 0 HA ARG A 588 3.488 -1.157 2.365 1.00 0.00 H new ATOM 0 HB2 ARG A 588 6.004 -1.499 2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 588 6.204 -1.461 1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.249 0.838 0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 588 5.018 0.801 2.715 1.00 0.00 H new ATOM 0 HD2 ARG A 588 7.527 0.356 2.957 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.684 0.622 1.231 1.00 0.00 H new ATOM 0 HE ARG A 588 6.273 2.829 2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.556 1.586 2.011 1.00 0.00 H new ATOM 0 HH12 ARG A 588 10.268 3.162 2.373 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.257 4.736 2.961 1.00 0.00 H new ATOM 0 HH22 ARG A 588 9.017 4.873 2.890 1.00 0.00 H new ATOM 376 N GLY A 589 2.938 -0.333 0.059 1.00 0.00 N ATOM 377 CA GLY A 589 2.437 0.074 -1.253 1.00 0.00 C ATOM 378 C GLY A 589 2.657 1.571 -1.487 1.00 0.00 C ATOM 379 O GLY A 589 2.341 2.379 -0.612 1.00 0.00 O ATOM 0 H GLY A 589 2.739 0.345 0.795 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.942 -0.497 -2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.374 -0.157 -1.327 1.00 0.00 H new ATOM 383 N LEU A 590 3.228 1.934 -2.644 1.00 0.00 N ATOM 384 CA LEU A 590 3.560 3.321 -3.009 1.00 0.00 C ATOM 385 C LEU A 590 2.823 3.784 -4.270 1.00 0.00 C ATOM 386 O LEU A 590 2.946 3.159 -5.324 1.00 0.00 O ATOM 387 CB LEU A 590 5.079 3.491 -3.201 1.00 0.00 C ATOM 388 CG LEU A 590 5.938 3.315 -1.939 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.392 3.667 -2.254 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.456 4.211 -0.800 1.00 0.00 C ATOM 0 H LEU A 590 3.477 1.260 -3.367 1.00 0.00 H new ATOM 0 HA LEU A 590 3.229 3.948 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.414 2.772 -3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.265 4.485 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 590 5.853 2.275 -1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 590 7.999 3.541 -1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.764 3.009 -3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.451 4.702 -2.590 1.00 0.00 H new ATOM 0 HD21 LEU A 590 6.088 4.059 0.075 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.511 5.255 -1.110 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.425 3.960 -0.551 1.00 0.00 H new ATOM 402 N CYS A 591 2.088 4.893 -4.178 1.00 0.00 N ATOM 403 CA CYS A 591 1.283 5.416 -5.280 1.00 0.00 C ATOM 404 C CYS A 591 2.126 5.786 -6.523 1.00 0.00 C ATOM 405 O CYS A 591 3.257 6.276 -6.418 1.00 0.00 O ATOM 406 CB CYS A 591 0.482 6.611 -4.766 1.00 0.00 C ATOM 407 SG CYS A 591 -0.739 7.066 -6.017 1.00 0.00 S ATOM 0 H CYS A 591 2.035 5.457 -3.330 1.00 0.00 H new ATOM 0 HA CYS A 591 0.607 4.631 -5.619 1.00 0.00 H new ATOM 0 HB2 CYS A 591 -0.013 6.360 -3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 591 1.145 7.451 -4.561 1.00 0.00 H new ATOM 0 HG CYS A 591 -1.490 8.025 -5.562 1.00 0.00 H new ATOM 412 N SER A 592 1.542 5.576 -7.706 1.00 0.00 N ATOM 413 CA SER A 592 2.124 5.930 -9.010 1.00 0.00 C ATOM 414 C SER A 592 1.774 7.360 -9.465 1.00 0.00 C ATOM 415 O SER A 592 2.378 7.869 -10.414 1.00 0.00 O ATOM 416 CB SER A 592 1.683 4.892 -10.051 1.00 0.00 C ATOM 417 OG SER A 592 2.481 4.956 -11.225 1.00 0.00 O ATOM 0 H SER A 592 0.623 5.142 -7.789 1.00 0.00 H new ATOM 0 HA SER A 592 3.209 5.917 -8.906 1.00 0.00 H new ATOM 0 HB2 SER A 592 1.749 3.893 -9.620 1.00 0.00 H new ATOM 0 HB3 SER A 592 0.638 5.059 -10.311 1.00 0.00 H new ATOM 0 HG SER A 592 2.802 5.873 -11.353 1.00 0.00 H new ATOM 423 N ARG A 593 0.812 8.030 -8.810 1.00 0.00 N ATOM 424 CA ARG A 593 0.352 9.388 -9.137 1.00 0.00 C ATOM 425 C ARG A 593 1.191 10.434 -8.399 1.00 0.00 C ATOM 426 O ARG A 593 1.193 10.479 -7.170 1.00 0.00 O ATOM 427 CB ARG A 593 -1.152 9.454 -8.819 1.00 0.00 C ATOM 428 CG ARG A 593 -1.782 10.834 -9.065 1.00 0.00 C ATOM 429 CD ARG A 593 -3.299 10.872 -8.795 1.00 0.00 C ATOM 430 NE ARG A 593 -4.022 9.740 -9.403 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.507 9.639 -10.625 1.00 0.00 C ATOM 432 NH1 ARG A 593 -4.514 10.639 -11.462 1.00 0.00 N ATOM 433 NH2 ARG A 593 -4.991 8.504 -11.033 1.00 0.00 N ATOM 0 H ARG A 593 0.318 7.628 -8.013 1.00 0.00 H new ATOM 0 HA ARG A 593 0.487 9.617 -10.194 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.674 8.714 -9.426 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.305 9.177 -7.776 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.289 11.569 -8.429 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -1.597 11.131 -10.097 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.471 10.869 -7.719 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.708 11.806 -9.181 1.00 0.00 H new ATOM 0 HE ARG A 593 -4.166 8.930 -8.800 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.134 11.543 -11.180 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -4.899 10.517 -12.399 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -4.994 7.697 -10.409 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.368 8.420 -11.977 1.00 0.00 H new ATOM 447 N LEU A 594 1.876 11.307 -9.141 1.00 0.00 N ATOM 448 CA LEU A 594 2.850 12.264 -8.584 1.00 0.00 C ATOM 449 C LEU A 594 2.211 13.356 -7.702 1.00 0.00 C ATOM 450 O LEU A 594 2.840 13.827 -6.753 1.00 0.00 O ATOM 451 CB LEU A 594 3.664 12.895 -9.732 1.00 0.00 C ATOM 452 CG LEU A 594 4.483 11.908 -10.589 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.226 12.675 -11.682 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.513 11.125 -9.770 1.00 0.00 C ATOM 0 H LEU A 594 1.774 11.375 -10.154 1.00 0.00 H new ATOM 0 HA LEU A 594 3.508 11.701 -7.922 1.00 0.00 H new ATOM 0 HB2 LEU A 594 2.978 13.434 -10.386 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.346 13.632 -9.308 1.00 0.00 H new ATOM 0 HG LEU A 594 3.774 11.196 -11.012 1.00 0.00 H new ATOM 0 HD11 LEU A 594 5.805 11.977 -12.287 1.00 0.00 H new ATOM 0 HD12 LEU A 594 4.507 13.194 -12.315 1.00 0.00 H new ATOM 0 HD13 LEU A 594 5.898 13.401 -11.224 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.059 10.447 -10.425 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.211 11.820 -9.304 1.00 0.00 H new ATOM 0 HD23 LEU A 594 5.003 10.550 -8.997 1.00 0.00 H new ATOM 466 N ALA A 595 0.954 13.728 -7.976 1.00 0.00 N ATOM 467 CA ALA A 595 0.179 14.670 -7.158 1.00 0.00 C ATOM 468 C ALA A 595 -0.369 14.050 -5.848 1.00 0.00 C ATOM 469 O ALA A 595 -0.731 14.781 -4.921 1.00 0.00 O ATOM 470 CB ALA A 595 -0.955 15.223 -8.032 1.00 0.00 C ATOM 0 H ALA A 595 0.439 13.378 -8.784 1.00 0.00 H new ATOM 0 HA ALA A 595 0.842 15.470 -6.828 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.551 15.928 -7.452 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.532 15.732 -8.898 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.589 14.402 -8.368 1.00 0.00 H new ATOM 476 N CYS A 596 -0.425 12.715 -5.773 1.00 0.00 N ATOM 477 CA CYS A 596 -0.941 11.928 -4.650 1.00 0.00 C ATOM 478 C CYS A 596 0.193 11.453 -3.720 1.00 0.00 C ATOM 479 O CYS A 596 0.220 11.812 -2.538 1.00 0.00 O ATOM 480 CB CYS A 596 -1.717 10.779 -5.290 1.00 0.00 C ATOM 481 SG CYS A 596 -2.355 9.578 -4.086 1.00 0.00 S ATOM 0 H CYS A 596 -0.093 12.124 -6.536 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.590 12.514 -3.998 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.551 11.188 -5.861 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -1.069 10.263 -5.998 1.00 0.00 H new ATOM 0 HG CYS A 596 -3.099 8.705 -4.697 1.00 0.00 H new ATOM 486 N GLY A 597 1.149 10.703 -4.283 1.00 0.00 N ATOM 487 CA GLY A 597 2.416 10.300 -3.656 1.00 0.00 C ATOM 488 C GLY A 597 2.259 9.694 -2.255 1.00 0.00 C ATOM 489 O GLY A 597 2.819 10.218 -1.289 1.00 0.00 O ATOM 0 H GLY A 597 1.056 10.343 -5.233 1.00 0.00 H new ATOM 0 HA2 GLY A 597 2.913 9.574 -4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.070 11.170 -3.592 1.00 0.00 H new ATOM 493 N PHE A 598 1.470 8.622 -2.135 1.00 0.00 N ATOM 494 CA PHE A 598 1.031 8.048 -0.862 1.00 0.00 C ATOM 495 C PHE A 598 1.783 6.759 -0.517 1.00 0.00 C ATOM 496 O PHE A 598 2.269 6.052 -1.402 1.00 0.00 O ATOM 497 CB PHE A 598 -0.495 7.858 -0.868 1.00 0.00 C ATOM 498 CG PHE A 598 -1.079 7.678 0.524 1.00 0.00 C ATOM 499 CD1 PHE A 598 -1.031 8.736 1.454 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.645 6.451 0.910 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.569 8.579 2.746 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.175 6.294 2.206 1.00 0.00 C ATOM 503 CZ PHE A 598 -2.151 7.354 3.119 1.00 0.00 C ATOM 0 H PHE A 598 1.110 8.116 -2.944 1.00 0.00 H new ATOM 0 HA PHE A 598 1.278 8.751 -0.067 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -0.961 8.722 -1.342 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.744 6.988 -1.475 1.00 0.00 H new ATOM 0 HD1 PHE A 598 -0.578 9.675 1.173 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.674 5.627 0.212 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -1.535 9.398 3.449 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.604 5.347 2.497 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.577 7.232 4.104 1.00 0.00 H new ATOM 513 N ASP A 599 1.866 6.464 0.779 1.00 0.00 N ATOM 514 CA ASP A 599 2.622 5.354 1.357 1.00 0.00 C ATOM 515 C ASP A 599 1.741 4.611 2.367 1.00 0.00 C ATOM 516 O ASP A 599 1.452 5.133 3.449 1.00 0.00 O ATOM 517 CB ASP A 599 3.896 5.933 1.993 1.00 0.00 C ATOM 518 CG ASP A 599 4.791 4.890 2.672 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.684 3.680 2.382 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.676 5.297 3.459 1.00 0.00 O ATOM 0 H ASP A 599 1.386 7.018 1.488 1.00 0.00 H new ATOM 0 HA ASP A 599 2.916 4.627 0.600 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.473 6.444 1.222 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.611 6.685 2.729 1.00 0.00 H new ATOM 525 N PHE A 600 1.274 3.415 1.996 1.00 0.00 N ATOM 526 CA PHE A 600 0.240 2.687 2.733 1.00 0.00 C ATOM 527 C PHE A 600 0.598 1.248 3.121 1.00 0.00 C ATOM 528 O PHE A 600 1.414 0.576 2.483 1.00 0.00 O ATOM 529 CB PHE A 600 -1.077 2.751 1.952 1.00 0.00 C ATOM 530 CG PHE A 600 -1.120 2.023 0.622 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.789 2.704 -0.563 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.569 0.692 0.557 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.929 2.063 -1.805 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.703 0.047 -0.684 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.392 0.737 -1.868 1.00 0.00 C ATOM 0 H PHE A 600 1.607 2.922 1.168 1.00 0.00 H new ATOM 0 HA PHE A 600 0.138 3.192 3.694 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -1.867 2.348 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.315 3.800 1.773 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.427 3.721 -0.518 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -1.812 0.162 1.466 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.680 2.590 -2.714 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.044 -0.977 -0.728 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.508 0.250 -2.825 1.00 0.00 H new ATOM 545 N CYS A 601 -0.067 0.786 4.181 1.00 0.00 N ATOM 546 CA CYS A 601 -0.085 -0.595 4.633 1.00 0.00 C ATOM 547 C CYS A 601 -1.023 -1.427 3.745 1.00 0.00 C ATOM 548 O CYS A 601 -2.209 -1.115 3.592 1.00 0.00 O ATOM 549 CB CYS A 601 -0.539 -0.593 6.090 1.00 0.00 C ATOM 550 SG CYS A 601 -0.694 -2.310 6.697 1.00 0.00 S ATOM 0 H CYS A 601 -0.632 1.397 4.771 1.00 0.00 H new ATOM 0 HA CYS A 601 0.904 -1.048 4.560 1.00 0.00 H new ATOM 0 HB2 CYS A 601 0.177 -0.045 6.702 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.496 -0.078 6.181 1.00 0.00 H new ATOM 0 HG CYS A 601 -0.488 -2.337 7.980 1.00 0.00 H new ATOM 555 N VAL A 602 -0.497 -2.505 3.168 1.00 0.00 N ATOM 556 CA VAL A 602 -1.221 -3.341 2.191 1.00 0.00 C ATOM 557 C VAL A 602 -2.247 -4.291 2.827 1.00 0.00 C ATOM 558 O VAL A 602 -2.991 -4.950 2.099 1.00 0.00 O ATOM 559 CB VAL A 602 -0.243 -4.092 1.269 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.672 -3.105 0.532 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.602 -5.122 2.026 1.00 0.00 C ATOM 0 H VAL A 602 0.450 -2.832 3.361 1.00 0.00 H new ATOM 0 HA VAL A 602 -1.806 -2.652 1.582 1.00 0.00 H new ATOM 0 HB VAL A 602 -0.850 -4.635 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.356 -3.656 -0.114 1.00 0.00 H new ATOM 0 HG12 VAL A 602 0.067 -2.429 -0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.245 -2.528 1.258 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.275 -5.623 1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.186 -4.618 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.053 -5.858 2.492 1.00 0.00 H new ATOM 571 N LEU A 603 -2.307 -4.358 4.165 1.00 0.00 N ATOM 572 CA LEU A 603 -3.272 -5.176 4.911 1.00 0.00 C ATOM 573 C LEU A 603 -4.505 -4.386 5.397 1.00 0.00 C ATOM 574 O LEU A 603 -5.610 -4.932 5.366 1.00 0.00 O ATOM 575 CB LEU A 603 -2.576 -5.848 6.105 1.00 0.00 C ATOM 576 CG LEU A 603 -1.482 -6.880 5.774 1.00 0.00 C ATOM 577 CD1 LEU A 603 -1.013 -7.526 7.080 1.00 0.00 C ATOM 578 CD2 LEU A 603 -1.969 -7.994 4.844 1.00 0.00 C ATOM 0 H LEU A 603 -1.674 -3.835 4.770 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.642 -5.929 4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -2.132 -5.068 6.724 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -3.337 -6.341 6.710 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.680 -6.347 5.263 1.00 0.00 H new ATOM 0 HD11 LEU A 603 -0.237 -8.261 6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 603 -0.612 -6.759 7.742 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -1.855 -8.020 7.565 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -1.152 -8.688 4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -2.794 -8.528 5.316 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.309 -7.560 3.903 1.00 0.00 H new ATOM 590 N CYS A 604 -4.332 -3.126 5.832 1.00 0.00 N ATOM 591 CA CYS A 604 -5.400 -2.288 6.409 1.00 0.00 C ATOM 592 C CYS A 604 -5.701 -0.973 5.651 1.00 0.00 C ATOM 593 O CYS A 604 -6.628 -0.242 6.014 1.00 0.00 O ATOM 594 CB CYS A 604 -5.177 -2.099 7.920 1.00 0.00 C ATOM 595 SG CYS A 604 -3.642 -1.241 8.373 1.00 0.00 S ATOM 0 H CYS A 604 -3.430 -2.652 5.792 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.327 -2.844 6.270 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -6.020 -1.542 8.329 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.181 -3.079 8.397 1.00 0.00 H new ATOM 0 HG CYS A 604 -2.652 -1.732 7.688 1.00 0.00 H new ATOM 600 N LEU A 605 -4.972 -0.706 4.561 1.00 0.00 N ATOM 601 CA LEU A 605 -5.174 0.417 3.625 1.00 0.00 C ATOM 602 C LEU A 605 -5.174 1.811 4.289 1.00 0.00 C ATOM 603 O LEU A 605 -5.814 2.753 3.815 1.00 0.00 O ATOM 604 CB LEU A 605 -6.390 0.139 2.708 1.00 0.00 C ATOM 605 CG LEU A 605 -6.175 -0.988 1.681 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.485 -1.262 0.940 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.118 -0.615 0.636 1.00 0.00 C ATOM 0 H LEU A 605 -4.184 -1.295 4.290 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.294 0.468 2.984 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.248 -0.114 3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.643 1.055 2.175 1.00 0.00 H new ATOM 0 HG LEU A 605 -5.837 -1.866 2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.332 -2.060 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.251 -1.564 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.807 -0.358 0.424 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -4.997 -1.437 -0.069 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.436 0.279 0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.168 -0.421 1.133 1.00 0.00 H new ATOM 619 N CYS A 606 -4.414 1.949 5.375 1.00 0.00 N ATOM 620 CA CYS A 606 -4.116 3.214 6.050 1.00 0.00 C ATOM 621 C CYS A 606 -2.648 3.609 5.816 1.00 0.00 C ATOM 622 O CYS A 606 -1.877 2.844 5.229 1.00 0.00 O ATOM 623 CB CYS A 606 -4.459 3.065 7.543 1.00 0.00 C ATOM 624 SG CYS A 606 -6.237 2.742 7.747 1.00 0.00 S ATOM 0 H CYS A 606 -3.970 1.150 5.828 1.00 0.00 H new ATOM 0 HA CYS A 606 -4.722 4.022 5.640 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -3.881 2.249 7.977 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -4.182 3.972 8.080 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.546 1.625 7.158 1.00 0.00 H new ATOM 630 N ALA A 607 -2.248 4.798 6.280 1.00 0.00 N ATOM 631 CA ALA A 607 -0.859 5.256 6.201 1.00 0.00 C ATOM 632 C ALA A 607 0.106 4.212 6.804 1.00 0.00 C ATOM 633 O ALA A 607 -0.153 3.647 7.873 1.00 0.00 O ATOM 634 CB ALA A 607 -0.736 6.618 6.894 1.00 0.00 C ATOM 0 H ALA A 607 -2.878 5.468 6.720 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.575 5.373 5.155 1.00 0.00 H new ATOM 0 HB1 ALA A 607 0.296 6.963 6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.387 7.338 6.399 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -1.030 6.522 7.939 1.00 0.00 H new ATOM 640 N TYR A 608 1.201 3.935 6.095 1.00 0.00 N ATOM 641 CA TYR A 608 2.118 2.831 6.383 1.00 0.00 C ATOM 642 C TYR A 608 2.717 2.898 7.797 1.00 0.00 C ATOM 643 O TYR A 608 3.215 3.940 8.231 1.00 0.00 O ATOM 644 CB TYR A 608 3.211 2.830 5.313 1.00 0.00 C ATOM 645 CG TYR A 608 4.270 1.756 5.447 1.00 0.00 C ATOM 646 CD1 TYR A 608 3.914 0.392 5.430 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.625 2.132 5.497 1.00 0.00 C ATOM 648 CE1 TYR A 608 4.917 -0.596 5.413 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.629 1.150 5.462 1.00 0.00 C ATOM 650 CZ TYR A 608 6.276 -0.213 5.383 1.00 0.00 C ATOM 651 OH TYR A 608 7.243 -1.144 5.182 1.00 0.00 O ATOM 0 H TYR A 608 1.482 4.486 5.284 1.00 0.00 H new ATOM 0 HA TYR A 608 1.558 1.896 6.355 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.737 2.725 4.337 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.704 3.802 5.325 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.873 0.105 5.430 1.00 0.00 H new ATOM 0 HD2 TYR A 608 5.893 3.176 5.562 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.648 -1.642 5.423 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.669 1.438 5.496 1.00 0.00 H new ATOM 0 HH TYR A 608 6.828 -2.017 5.018 1.00 0.00 H new ATOM 661 N HIS A 609 2.670 1.765 8.506 1.00 0.00 N ATOM 662 CA HIS A 609 3.047 1.642 9.922 1.00 0.00 C ATOM 663 C HIS A 609 4.126 0.571 10.194 1.00 0.00 C ATOM 664 O HIS A 609 4.291 0.115 11.329 1.00 0.00 O ATOM 665 CB HIS A 609 1.770 1.488 10.767 1.00 0.00 C ATOM 666 CG HIS A 609 0.973 0.237 10.480 1.00 0.00 C ATOM 667 ND1 HIS A 609 1.305 -1.036 10.873 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.231 0.154 9.829 1.00 0.00 C ATOM 669 CE1 HIS A 609 0.331 -1.869 10.490 1.00 0.00 C ATOM 670 NE2 HIS A 609 -0.637 -1.197 9.820 1.00 0.00 N ATOM 0 H HIS A 609 2.360 0.882 8.101 1.00 0.00 H new ATOM 0 HA HIS A 609 3.548 2.560 10.229 1.00 0.00 H new ATOM 0 HB2 HIS A 609 2.045 1.494 11.822 1.00 0.00 H new ATOM 0 HB3 HIS A 609 1.132 2.356 10.599 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -0.775 0.981 9.397 1.00 0.00 H new ATOM 0 HE1 HIS A 609 0.318 -2.931 10.687 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -1.481 -1.586 9.399 1.00 0.00 H new