USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 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 157:sc= 1.5 USER MOD Set 1.2: A 604 CYS SG : rot -51:sc= 1.48 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.948 K(o=3.9,f=-1.8) USER MOD Set 2.1: A 573 CYS SG : rot -141:sc= 1.77 USER MOD Set 2.2: A 576 CYS SG : rot -112:sc= 2.66 USER MOD Set 2.3: A 578 SER OG : rot 112:sc= 1.4 USER MOD Set 2.4: A 591 CYS SG : rot 122:sc= 1.04 USER MOD Set 2.5: A 596 CYS SG : rot -127:sc= 1.37 USER MOD Single : A 571 LYS NZ :NH3+ -178:sc= 1.11 (180deg=1.11) USER MOD Single : A 577 GLN : amide:sc= 0.963 K(o=0.96,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 X(o=0,f=-0.38) USER MOD Single : A 585 HIS : no HD1:sc= 0.213 K(o=0.21,f=-2.6!) 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 -34:sc= 0.0831 USER MOD Single : A 606 CYS SG : rot 180:sc= 0 USER MOD Single : A 608 TYR OH : rot -1:sc= 0.448 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -0.812 -5.835 -8.249 1.00 0.00 N ATOM 53 CA LEU A 570 -0.551 -4.413 -8.010 1.00 0.00 C ATOM 54 C LEU A 570 -1.829 -3.785 -7.434 1.00 0.00 C ATOM 55 O LEU A 570 -2.843 -3.695 -8.132 1.00 0.00 O ATOM 56 CB LEU A 570 -0.141 -3.706 -9.318 1.00 0.00 C ATOM 57 CG LEU A 570 1.239 -4.106 -9.868 1.00 0.00 C ATOM 58 CD1 LEU A 570 1.471 -3.415 -11.200 1.00 0.00 C ATOM 59 CD2 LEU A 570 2.382 -3.680 -8.951 1.00 0.00 C ATOM 0 HA LEU A 570 0.273 -4.299 -7.306 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -0.893 -3.916 -10.078 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.150 -2.629 -9.150 1.00 0.00 H new ATOM 0 HG LEU A 570 1.234 -5.192 -9.957 1.00 0.00 H new ATOM 0 HD11 LEU A 570 2.448 -3.697 -11.591 1.00 0.00 H new ATOM 0 HD12 LEU A 570 0.697 -3.716 -11.906 1.00 0.00 H new ATOM 0 HD13 LEU A 570 1.434 -2.335 -11.061 1.00 0.00 H new ATOM 0 HD21 LEU A 570 3.332 -3.987 -9.387 1.00 0.00 H new ATOM 0 HD22 LEU A 570 2.370 -2.596 -8.834 1.00 0.00 H new ATOM 0 HD23 LEU A 570 2.261 -4.152 -7.976 1.00 0.00 H new ATOM 71 N LYS A 571 -1.813 -3.392 -6.153 1.00 0.00 N ATOM 72 CA LYS A 571 -3.018 -2.905 -5.461 1.00 0.00 C ATOM 73 C LYS A 571 -3.367 -1.458 -5.854 1.00 0.00 C ATOM 74 O LYS A 571 -2.460 -0.663 -6.127 1.00 0.00 O ATOM 75 CB LYS A 571 -2.911 -3.058 -3.932 1.00 0.00 C ATOM 76 CG LYS A 571 -2.581 -4.494 -3.490 1.00 0.00 C ATOM 77 CD LYS A 571 -3.044 -4.757 -2.050 1.00 0.00 C ATOM 78 CE LYS A 571 -2.609 -6.160 -1.606 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.355 -6.621 -0.405 1.00 0.00 N ATOM 0 H LYS A 571 -0.975 -3.401 -5.571 1.00 0.00 H new ATOM 0 HA LYS A 571 -3.840 -3.539 -5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.141 -2.383 -3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.852 -2.751 -3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.062 -5.203 -4.164 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.507 -4.662 -3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -2.621 -4.008 -1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -4.128 -4.666 -1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -2.767 -6.864 -2.423 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -1.541 -6.157 -1.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -3.007 -7.558 -0.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -3.212 -5.946 0.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -4.369 -6.682 -0.628 1.00 0.00 H new ATOM 93 N PRO A 572 -4.660 -1.087 -5.855 1.00 0.00 N ATOM 94 CA PRO A 572 -5.091 0.290 -6.049 1.00 0.00 C ATOM 95 C PRO A 572 -4.764 1.151 -4.821 1.00 0.00 C ATOM 96 O PRO A 572 -5.007 0.760 -3.677 1.00 0.00 O ATOM 97 CB PRO A 572 -6.598 0.221 -6.304 1.00 0.00 C ATOM 98 CG PRO A 572 -7.032 -1.045 -5.564 1.00 0.00 C ATOM 99 CD PRO A 572 -5.805 -1.955 -5.635 1.00 0.00 C ATOM 0 HA PRO A 572 -4.572 0.759 -6.885 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.110 1.104 -5.921 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -6.822 0.159 -7.369 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.309 -0.829 -4.532 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -7.899 -1.506 -6.037 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.689 -2.523 -4.712 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -5.905 -2.678 -6.444 1.00 0.00 H new ATOM 107 N CYS A 573 -4.261 2.353 -5.081 1.00 0.00 N ATOM 108 CA CYS A 573 -4.036 3.411 -4.106 1.00 0.00 C ATOM 109 C CYS A 573 -5.333 3.774 -3.348 1.00 0.00 C ATOM 110 O CYS A 573 -6.373 4.015 -3.973 1.00 0.00 O ATOM 111 CB CYS A 573 -3.475 4.574 -4.916 1.00 0.00 C ATOM 112 SG CYS A 573 -3.400 6.195 -4.062 1.00 0.00 S ATOM 0 H CYS A 573 -3.986 2.628 -6.024 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.344 3.111 -3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.468 4.311 -5.241 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -4.080 4.688 -5.815 1.00 0.00 H new ATOM 0 HG CYS A 573 -3.724 7.139 -4.894 1.00 0.00 H new ATOM 117 N PRO A 574 -5.302 3.854 -2.009 1.00 0.00 N ATOM 118 CA PRO A 574 -6.463 4.183 -1.179 1.00 0.00 C ATOM 119 C PRO A 574 -6.947 5.637 -1.349 1.00 0.00 C ATOM 120 O PRO A 574 -8.024 5.978 -0.853 1.00 0.00 O ATOM 121 CB PRO A 574 -6.009 3.879 0.255 1.00 0.00 C ATOM 122 CG PRO A 574 -4.510 4.118 0.193 1.00 0.00 C ATOM 123 CD PRO A 574 -4.133 3.623 -1.186 1.00 0.00 C ATOM 0 HA PRO A 574 -7.335 3.597 -1.469 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.493 4.534 0.980 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -6.243 2.855 0.545 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -4.266 5.172 0.322 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.983 3.570 0.974 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.267 4.160 -1.573 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.869 2.566 -1.166 1.00 0.00 H new ATOM 131 N ARG A 575 -6.187 6.492 -2.056 1.00 0.00 N ATOM 132 CA ARG A 575 -6.544 7.892 -2.344 1.00 0.00 C ATOM 133 C ARG A 575 -7.122 8.106 -3.745 1.00 0.00 C ATOM 134 O ARG A 575 -8.137 8.794 -3.871 1.00 0.00 O ATOM 135 CB ARG A 575 -5.332 8.792 -2.138 1.00 0.00 C ATOM 136 CG ARG A 575 -4.854 8.785 -0.681 1.00 0.00 C ATOM 137 CD ARG A 575 -3.942 9.989 -0.458 1.00 0.00 C ATOM 138 NE ARG A 575 -4.699 11.226 -0.174 1.00 0.00 N ATOM 139 CZ ARG A 575 -5.144 11.630 1.003 1.00 0.00 C ATOM 140 NH1 ARG A 575 -4.961 10.935 2.092 1.00 0.00 N ATOM 141 NH2 ARG A 575 -5.794 12.754 1.111 1.00 0.00 N ATOM 0 H ARG A 575 -5.287 6.222 -2.452 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.336 8.156 -1.643 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.521 8.463 -2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.583 9.811 -2.433 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.707 8.827 -0.004 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.319 7.861 -0.463 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -3.267 9.781 0.372 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -3.323 10.141 -1.342 1.00 0.00 H new ATOM 0 HE ARG A 575 -4.899 11.832 -0.970 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -4.460 10.048 2.052 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -5.319 11.279 2.983 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -5.962 13.327 0.284 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -6.135 13.060 2.022 1.00 0.00 H new ATOM 155 N CYS A 576 -6.483 7.539 -4.775 1.00 0.00 N ATOM 156 CA CYS A 576 -6.802 7.798 -6.188 1.00 0.00 C ATOM 157 C CYS A 576 -7.051 6.536 -7.045 1.00 0.00 C ATOM 158 O CYS A 576 -7.392 6.645 -8.226 1.00 0.00 O ATOM 159 CB CYS A 576 -5.741 8.745 -6.773 1.00 0.00 C ATOM 160 SG CYS A 576 -4.152 7.933 -7.069 1.00 0.00 S ATOM 0 H CYS A 576 -5.717 6.877 -4.650 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.774 8.289 -6.221 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -6.110 9.160 -7.711 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.593 9.582 -6.090 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.263 8.406 -6.247 1.00 0.00 H new ATOM 165 N GLN A 577 -6.929 5.344 -6.446 1.00 0.00 N ATOM 166 CA GLN A 577 -7.135 4.028 -7.074 1.00 0.00 C ATOM 167 C GLN A 577 -6.180 3.717 -8.249 1.00 0.00 C ATOM 168 O GLN A 577 -6.379 2.734 -8.967 1.00 0.00 O ATOM 169 CB GLN A 577 -8.626 3.790 -7.405 1.00 0.00 C ATOM 170 CG GLN A 577 -9.597 3.925 -6.216 1.00 0.00 C ATOM 171 CD GLN A 577 -9.643 2.685 -5.322 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.474 1.801 -5.487 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.771 2.555 -4.345 1.00 0.00 N ATOM 0 H GLN A 577 -6.671 5.265 -5.462 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.852 3.290 -6.323 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -8.926 4.496 -8.179 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.732 2.791 -7.827 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.305 4.786 -5.615 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.599 4.126 -6.596 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -8.069 3.278 -4.188 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.797 1.731 -3.745 1.00 0.00 H new ATOM 182 N SER A 578 -5.108 4.499 -8.420 1.00 0.00 N ATOM 183 CA SER A 578 -4.017 4.202 -9.362 1.00 0.00 C ATOM 184 C SER A 578 -3.265 2.925 -8.939 1.00 0.00 C ATOM 185 O SER A 578 -3.159 2.672 -7.734 1.00 0.00 O ATOM 186 CB SER A 578 -3.023 5.372 -9.426 1.00 0.00 C ATOM 187 OG SER A 578 -3.665 6.584 -9.786 1.00 0.00 O ATOM 0 H SER A 578 -4.970 5.367 -7.903 1.00 0.00 H new ATOM 0 HA SER A 578 -4.461 4.050 -10.346 1.00 0.00 H new ATOM 0 HB2 SER A 578 -2.537 5.491 -8.457 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.240 5.146 -10.150 1.00 0.00 H new ATOM 0 HG SER A 578 -3.655 7.199 -9.023 1.00 0.00 H new ATOM 193 N PRO A 579 -2.712 2.120 -9.868 1.00 0.00 N ATOM 194 CA PRO A 579 -1.870 0.978 -9.524 1.00 0.00 C ATOM 195 C PRO A 579 -0.597 1.464 -8.826 1.00 0.00 C ATOM 196 O PRO A 579 0.253 2.143 -9.407 1.00 0.00 O ATOM 197 CB PRO A 579 -1.564 0.249 -10.836 1.00 0.00 C ATOM 198 CG PRO A 579 -1.689 1.361 -11.876 1.00 0.00 C ATOM 199 CD PRO A 579 -2.791 2.257 -11.311 1.00 0.00 C ATOM 0 HA PRO A 579 -2.365 0.298 -8.831 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -0.567 -0.191 -10.832 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.269 -0.561 -11.023 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -0.752 1.905 -11.996 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -1.956 0.966 -12.856 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -2.645 3.294 -11.614 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -3.770 1.952 -11.680 1.00 0.00 H new ATOM 207 N ALA A 580 -0.482 1.111 -7.556 1.00 0.00 N ATOM 208 CA ALA A 580 0.675 1.400 -6.719 1.00 0.00 C ATOM 209 C ALA A 580 1.783 0.350 -6.914 1.00 0.00 C ATOM 210 O ALA A 580 1.497 -0.828 -7.148 1.00 0.00 O ATOM 211 CB ALA A 580 0.195 1.481 -5.269 1.00 0.00 C ATOM 0 H ALA A 580 -1.213 0.599 -7.062 1.00 0.00 H new ATOM 0 HA ALA A 580 1.122 2.353 -7.003 1.00 0.00 H new ATOM 0 HB1 ALA A 580 1.041 1.697 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.547 2.274 -5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.252 0.530 -4.980 1.00 0.00 H new ATOM 217 N LYS A 581 3.049 0.760 -6.764 1.00 0.00 N ATOM 218 CA LYS A 581 4.214 -0.134 -6.701 1.00 0.00 C ATOM 219 C LYS A 581 4.076 -1.015 -5.462 1.00 0.00 C ATOM 220 O LYS A 581 4.223 -0.540 -4.333 1.00 0.00 O ATOM 221 CB LYS A 581 5.512 0.693 -6.679 1.00 0.00 C ATOM 222 CG LYS A 581 6.755 -0.190 -6.873 1.00 0.00 C ATOM 223 CD LYS A 581 8.031 0.662 -6.915 1.00 0.00 C ATOM 224 CE LYS A 581 9.261 -0.235 -7.100 1.00 0.00 C ATOM 225 NZ LYS A 581 10.512 0.564 -7.194 1.00 0.00 N ATOM 0 H LYS A 581 3.298 1.746 -6.681 1.00 0.00 H new ATOM 0 HA LYS A 581 4.259 -0.774 -7.582 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.476 1.447 -7.465 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.588 1.225 -5.730 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.823 -0.913 -6.060 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.662 -0.758 -7.799 1.00 0.00 H new ATOM 0 HD2 LYS A 581 7.970 1.381 -7.732 1.00 0.00 H new ATOM 0 HD3 LYS A 581 8.125 1.235 -5.992 1.00 0.00 H new ATOM 0 HE2 LYS A 581 9.334 -0.930 -6.263 1.00 0.00 H new ATOM 0 HE3 LYS A 581 9.143 -0.834 -8.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 11.323 -0.075 -7.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 10.451 1.209 -8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.637 1.117 -6.322 1.00 0.00 H new ATOM 239 N TYR A 582 3.735 -2.280 -5.678 1.00 0.00 N ATOM 240 CA TYR A 582 3.399 -3.222 -4.617 1.00 0.00 C ATOM 241 C TYR A 582 4.664 -3.852 -4.020 1.00 0.00 C ATOM 242 O TYR A 582 5.551 -4.298 -4.751 1.00 0.00 O ATOM 243 CB TYR A 582 2.441 -4.277 -5.185 1.00 0.00 C ATOM 244 CG TYR A 582 1.869 -5.284 -4.215 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.551 -4.932 -2.890 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.632 -6.593 -4.670 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.026 -5.898 -2.015 1.00 0.00 C ATOM 248 CE2 TYR A 582 1.084 -7.557 -3.803 1.00 0.00 C ATOM 249 CZ TYR A 582 0.771 -7.207 -2.472 1.00 0.00 C ATOM 250 OH TYR A 582 0.215 -8.115 -1.623 1.00 0.00 O ATOM 0 H TYR A 582 3.683 -2.687 -6.612 1.00 0.00 H new ATOM 0 HA TYR A 582 2.902 -2.700 -3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.610 -3.757 -5.661 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.966 -4.823 -5.968 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.710 -3.921 -2.546 1.00 0.00 H new ATOM 0 HD2 TYR A 582 1.871 -6.860 -5.689 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.817 -5.637 -0.988 1.00 0.00 H new ATOM 0 HE2 TYR A 582 0.904 -8.562 -4.155 1.00 0.00 H new ATOM 0 HH TYR A 582 0.101 -8.970 -2.088 1.00 0.00 H new ATOM 260 N GLN A 583 4.741 -3.889 -2.690 1.00 0.00 N ATOM 261 CA GLN A 583 5.891 -4.374 -1.926 1.00 0.00 C ATOM 262 C GLN A 583 5.430 -5.430 -0.897 1.00 0.00 C ATOM 263 O GLN A 583 5.424 -5.160 0.307 1.00 0.00 O ATOM 264 CB GLN A 583 6.621 -3.179 -1.272 1.00 0.00 C ATOM 265 CG GLN A 583 6.763 -1.909 -2.143 1.00 0.00 C ATOM 266 CD GLN A 583 7.675 -0.843 -1.535 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.221 -0.963 -0.446 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.870 0.261 -2.224 1.00 0.00 N ATOM 0 H GLN A 583 3.977 -3.571 -2.093 1.00 0.00 H new ATOM 0 HA GLN A 583 6.605 -4.865 -2.587 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.090 -2.911 -0.359 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.618 -3.506 -0.977 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.152 -2.192 -3.121 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.775 -1.479 -2.306 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.424 0.380 -3.134 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.467 0.998 -1.849 1.00 0.00 H new ATOM 277 N PRO A 584 4.995 -6.631 -1.333 1.00 0.00 N ATOM 278 CA PRO A 584 4.433 -7.661 -0.448 1.00 0.00 C ATOM 279 C PRO A 584 5.426 -8.174 0.611 1.00 0.00 C ATOM 280 O PRO A 584 5.019 -8.558 1.708 1.00 0.00 O ATOM 281 CB PRO A 584 3.974 -8.789 -1.380 1.00 0.00 C ATOM 282 CG PRO A 584 4.809 -8.598 -2.645 1.00 0.00 C ATOM 283 CD PRO A 584 4.998 -7.089 -2.713 1.00 0.00 C ATOM 0 HA PRO A 584 3.614 -7.247 0.140 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.147 -9.768 -0.934 1.00 0.00 H new ATOM 0 HB3 PRO A 584 2.907 -8.719 -1.593 1.00 0.00 H new ATOM 0 HG2 PRO A 584 5.763 -9.121 -2.580 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.296 -8.980 -3.528 1.00 0.00 H new ATOM 0 HD2 PRO A 584 5.935 -6.833 -3.209 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.197 -6.619 -3.284 1.00 0.00 H new ATOM 291 N HIS A 585 6.730 -8.108 0.326 1.00 0.00 N ATOM 292 CA HIS A 585 7.830 -8.414 1.253 1.00 0.00 C ATOM 293 C HIS A 585 8.002 -7.380 2.383 1.00 0.00 C ATOM 294 O HIS A 585 8.590 -7.698 3.419 1.00 0.00 O ATOM 295 CB HIS A 585 9.127 -8.559 0.438 1.00 0.00 C ATOM 296 CG HIS A 585 9.572 -7.314 -0.303 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.760 -6.485 -1.090 1.00 0.00 N ATOM 298 CD2 HIS A 585 10.856 -6.857 -0.371 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.577 -5.555 -1.612 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.839 -5.751 -1.195 1.00 0.00 N ATOM 0 H HIS A 585 7.065 -7.828 -0.596 1.00 0.00 H new ATOM 0 HA HIS A 585 7.584 -9.347 1.760 1.00 0.00 H new ATOM 0 HB2 HIS A 585 9.927 -8.866 1.112 1.00 0.00 H new ATOM 0 HB3 HIS A 585 8.994 -9.363 -0.285 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.718 -7.279 0.124 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.263 -4.761 -2.274 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.646 -5.180 -1.445 1.00 0.00 H new ATOM 308 N LYS A 586 7.462 -6.166 2.205 1.00 0.00 N ATOM 309 CA LYS A 586 7.435 -5.063 3.188 1.00 0.00 C ATOM 310 C LYS A 586 6.012 -4.678 3.631 1.00 0.00 C ATOM 311 O LYS A 586 5.847 -3.723 4.392 1.00 0.00 O ATOM 312 CB LYS A 586 8.186 -3.850 2.602 1.00 0.00 C ATOM 313 CG LYS A 586 9.677 -4.140 2.367 1.00 0.00 C ATOM 314 CD LYS A 586 10.403 -2.898 1.836 1.00 0.00 C ATOM 315 CE LYS A 586 11.894 -3.204 1.653 1.00 0.00 C ATOM 316 NZ LYS A 586 12.638 -2.021 1.143 1.00 0.00 N ATOM 0 H LYS A 586 7.008 -5.909 1.328 1.00 0.00 H new ATOM 0 HA LYS A 586 7.936 -5.409 4.092 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.722 -3.560 1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.086 -3.002 3.280 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.139 -4.465 3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.784 -4.959 1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 586 9.967 -2.589 0.886 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.276 -2.067 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 586 12.321 -3.520 2.605 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.013 -4.036 0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.643 -2.265 1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.247 -1.735 0.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.545 -1.235 1.818 1.00 0.00 H new ATOM 330 N LYS A 587 4.989 -5.384 3.125 1.00 0.00 N ATOM 331 CA LYS A 587 3.547 -5.073 3.233 1.00 0.00 C ATOM 332 C LYS A 587 3.221 -3.591 2.976 1.00 0.00 C ATOM 333 O LYS A 587 2.406 -2.975 3.667 1.00 0.00 O ATOM 334 CB LYS A 587 2.973 -5.652 4.541 1.00 0.00 C ATOM 335 CG LYS A 587 2.800 -7.173 4.409 1.00 0.00 C ATOM 336 CD LYS A 587 2.242 -7.791 5.695 1.00 0.00 C ATOM 337 CE LYS A 587 1.675 -9.197 5.451 1.00 0.00 C ATOM 338 NZ LYS A 587 2.723 -10.171 5.037 1.00 0.00 N ATOM 0 H LYS A 587 5.152 -6.241 2.596 1.00 0.00 H new ATOM 0 HA LYS A 587 3.025 -5.577 2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 587 3.639 -5.424 5.373 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.013 -5.186 4.765 1.00 0.00 H new ATOM 0 HG2 LYS A 587 2.129 -7.393 3.578 1.00 0.00 H new ATOM 0 HG3 LYS A 587 3.761 -7.630 4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 587 3.030 -7.842 6.446 1.00 0.00 H new ATOM 0 HD3 LYS A 587 1.459 -7.148 6.098 1.00 0.00 H new ATOM 0 HE2 LYS A 587 1.192 -9.553 6.361 1.00 0.00 H new ATOM 0 HE3 LYS A 587 0.906 -9.146 4.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 2.289 -11.104 4.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 3.168 -9.848 4.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 3.445 -10.242 5.782 1.00 0.00 H new ATOM 352 N ARG A 588 3.870 -3.025 1.955 1.00 0.00 N ATOM 353 CA ARG A 588 3.844 -1.597 1.606 1.00 0.00 C ATOM 354 C ARG A 588 3.368 -1.393 0.168 1.00 0.00 C ATOM 355 O ARG A 588 3.571 -2.255 -0.687 1.00 0.00 O ATOM 356 CB ARG A 588 5.246 -1.026 1.877 1.00 0.00 C ATOM 357 CG ARG A 588 5.331 0.500 1.940 1.00 0.00 C ATOM 358 CD ARG A 588 6.717 0.881 2.470 1.00 0.00 C ATOM 359 NE ARG A 588 6.842 2.331 2.678 1.00 0.00 N ATOM 360 CZ ARG A 588 7.915 2.974 3.093 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.073 2.387 3.225 1.00 0.00 N ATOM 362 NH2 ARG A 588 7.846 4.234 3.396 1.00 0.00 N ATOM 0 H ARG A 588 4.453 -3.570 1.320 1.00 0.00 H new ATOM 0 HA ARG A 588 3.125 -1.054 2.220 1.00 0.00 H new ATOM 0 HB2 ARG A 588 5.609 -1.433 2.821 1.00 0.00 H new ATOM 0 HB3 ARG A 588 5.921 -1.379 1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.170 0.931 0.952 1.00 0.00 H new ATOM 0 HG3 ARG A 588 4.553 0.897 2.591 1.00 0.00 H new ATOM 0 HD2 ARG A 588 6.902 0.362 3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.480 0.548 1.766 1.00 0.00 H new ATOM 0 HE ARG A 588 6.016 2.896 2.481 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.171 1.396 3.004 1.00 0.00 H new ATOM 0 HH12 ARG A 588 9.881 2.919 3.549 1.00 0.00 H new ATOM 0 HH21 ARG A 588 6.959 4.731 3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 588 8.679 4.728 3.717 1.00 0.00 H new ATOM 376 N GLY A 589 2.733 -0.261 -0.106 1.00 0.00 N ATOM 377 CA GLY A 589 2.328 0.140 -1.453 1.00 0.00 C ATOM 378 C GLY A 589 2.569 1.636 -1.664 1.00 0.00 C ATOM 379 O GLY A 589 2.202 2.443 -0.807 1.00 0.00 O ATOM 0 H GLY A 589 2.479 0.418 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.888 -0.432 -2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.273 -0.089 -1.605 1.00 0.00 H new ATOM 383 N LEU A 590 3.214 1.996 -2.782 1.00 0.00 N ATOM 384 CA LEU A 590 3.533 3.384 -3.145 1.00 0.00 C ATOM 385 C LEU A 590 2.841 3.808 -4.441 1.00 0.00 C ATOM 386 O LEU A 590 3.093 3.219 -5.493 1.00 0.00 O ATOM 387 CB LEU A 590 5.055 3.586 -3.266 1.00 0.00 C ATOM 388 CG LEU A 590 5.855 3.426 -1.963 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.310 3.831 -2.203 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.280 4.286 -0.842 1.00 0.00 C ATOM 0 H LEU A 590 3.535 1.318 -3.473 1.00 0.00 H new ATOM 0 HA LEU A 590 3.156 4.018 -2.342 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.440 2.875 -3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.240 4.584 -3.664 1.00 0.00 H new ATOM 0 HG LEU A 590 5.794 2.380 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 590 7.877 3.717 -1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.743 3.194 -2.974 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.349 4.871 -2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 590 5.871 4.147 0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.309 5.335 -1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.248 3.992 -0.650 1.00 0.00 H new ATOM 402 N CYS A 591 1.992 4.835 -4.385 1.00 0.00 N ATOM 403 CA CYS A 591 1.239 5.316 -5.543 1.00 0.00 C ATOM 404 C CYS A 591 2.164 5.744 -6.704 1.00 0.00 C ATOM 405 O CYS A 591 3.160 6.448 -6.503 1.00 0.00 O ATOM 406 CB CYS A 591 0.343 6.464 -5.087 1.00 0.00 C ATOM 407 SG CYS A 591 -0.822 6.879 -6.411 1.00 0.00 S ATOM 0 H CYS A 591 1.807 5.359 -3.530 1.00 0.00 H new ATOM 0 HA CYS A 591 0.628 4.503 -5.936 1.00 0.00 H new ATOM 0 HB2 CYS A 591 -0.200 6.180 -4.185 1.00 0.00 H new ATOM 0 HB3 CYS A 591 0.948 7.334 -4.834 1.00 0.00 H new ATOM 0 HG CYS A 591 -2.039 6.757 -5.972 1.00 0.00 H new ATOM 412 N SER A 592 1.818 5.327 -7.927 1.00 0.00 N ATOM 413 CA SER A 592 2.573 5.646 -9.149 1.00 0.00 C ATOM 414 C SER A 592 2.241 7.037 -9.722 1.00 0.00 C ATOM 415 O SER A 592 2.947 7.525 -10.609 1.00 0.00 O ATOM 416 CB SER A 592 2.346 4.542 -10.191 1.00 0.00 C ATOM 417 OG SER A 592 3.300 4.606 -11.241 1.00 0.00 O ATOM 0 H SER A 592 0.995 4.750 -8.101 1.00 0.00 H new ATOM 0 HA SER A 592 3.629 5.686 -8.883 1.00 0.00 H new ATOM 0 HB2 SER A 592 2.403 3.567 -9.707 1.00 0.00 H new ATOM 0 HB3 SER A 592 1.342 4.634 -10.605 1.00 0.00 H new ATOM 0 HG SER A 592 3.529 5.542 -11.419 1.00 0.00 H new ATOM 423 N ARG A 593 1.183 7.697 -9.227 1.00 0.00 N ATOM 424 CA ARG A 593 0.760 9.042 -9.641 1.00 0.00 C ATOM 425 C ARG A 593 1.534 10.108 -8.861 1.00 0.00 C ATOM 426 O ARG A 593 1.410 10.208 -7.640 1.00 0.00 O ATOM 427 CB ARG A 593 -0.768 9.119 -9.478 1.00 0.00 C ATOM 428 CG ARG A 593 -1.347 10.521 -9.680 1.00 0.00 C ATOM 429 CD ARG A 593 -2.868 10.438 -9.858 1.00 0.00 C ATOM 430 NE ARG A 593 -3.489 11.776 -9.794 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.219 12.269 -8.808 1.00 0.00 C ATOM 432 NH1 ARG A 593 -4.533 11.572 -7.752 1.00 0.00 N ATOM 433 NH2 ARG A 593 -4.653 13.495 -8.864 1.00 0.00 N ATOM 0 H ARG A 593 0.581 7.297 -8.507 1.00 0.00 H new ATOM 0 HA ARG A 593 0.993 9.239 -10.687 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.234 8.439 -10.191 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.035 8.767 -8.481 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.106 11.150 -8.823 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -0.895 10.988 -10.555 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.099 9.973 -10.816 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.293 9.800 -9.083 1.00 0.00 H new ATOM 0 HE ARG A 593 -3.339 12.386 -10.597 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.213 10.607 -7.664 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -5.099 11.991 -7.014 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -4.430 14.079 -9.670 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.216 13.872 -8.102 1.00 0.00 H new ATOM 447 N LEU A 594 2.309 10.937 -9.565 1.00 0.00 N ATOM 448 CA LEU A 594 3.222 11.922 -8.957 1.00 0.00 C ATOM 449 C LEU A 594 2.497 13.078 -8.239 1.00 0.00 C ATOM 450 O LEU A 594 3.049 13.673 -7.313 1.00 0.00 O ATOM 451 CB LEU A 594 4.187 12.460 -10.033 1.00 0.00 C ATOM 452 CG LEU A 594 5.083 11.402 -10.710 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.982 12.080 -11.745 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.977 10.656 -9.717 1.00 0.00 C ATOM 0 H LEU A 594 2.324 10.947 -10.585 1.00 0.00 H new ATOM 0 HA LEU A 594 3.782 11.403 -8.179 1.00 0.00 H new ATOM 0 HB2 LEU A 594 3.601 12.962 -10.803 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.827 13.215 -9.577 1.00 0.00 H new ATOM 0 HG LEU A 594 4.415 10.677 -11.174 1.00 0.00 H new ATOM 0 HD11 LEU A 594 6.615 11.332 -12.223 1.00 0.00 H new ATOM 0 HD12 LEU A 594 5.365 12.568 -12.499 1.00 0.00 H new ATOM 0 HD13 LEU A 594 6.608 12.823 -11.252 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.584 9.925 -10.252 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.629 11.367 -9.209 1.00 0.00 H new ATOM 0 HD23 LEU A 594 5.356 10.144 -8.982 1.00 0.00 H new ATOM 466 N ALA A 595 1.246 13.364 -8.619 1.00 0.00 N ATOM 467 CA ALA A 595 0.368 14.323 -7.936 1.00 0.00 C ATOM 468 C ALA A 595 -0.223 13.794 -6.603 1.00 0.00 C ATOM 469 O ALA A 595 -0.833 14.560 -5.853 1.00 0.00 O ATOM 470 CB ALA A 595 -0.737 14.723 -8.922 1.00 0.00 C ATOM 0 H ALA A 595 0.806 12.926 -9.428 1.00 0.00 H new ATOM 0 HA ALA A 595 0.962 15.188 -7.643 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.409 15.437 -8.445 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.289 15.180 -9.805 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.299 13.837 -9.218 1.00 0.00 H new ATOM 476 N CYS A 596 -0.050 12.497 -6.318 1.00 0.00 N ATOM 477 CA CYS A 596 -0.612 11.768 -5.180 1.00 0.00 C ATOM 478 C CYS A 596 0.501 11.267 -4.235 1.00 0.00 C ATOM 479 O CYS A 596 0.620 11.747 -3.103 1.00 0.00 O ATOM 480 CB CYS A 596 -1.465 10.655 -5.792 1.00 0.00 C ATOM 481 SG CYS A 596 -2.237 9.558 -4.552 1.00 0.00 S ATOM 0 H CYS A 596 0.520 11.895 -6.912 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.232 12.395 -4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.247 11.103 -6.405 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -0.843 10.056 -6.457 1.00 0.00 H new ATOM 0 HG CYS A 596 -1.952 8.321 -4.830 1.00 0.00 H new ATOM 486 N GLY A 597 1.363 10.369 -4.731 1.00 0.00 N ATOM 487 CA GLY A 597 2.591 9.914 -4.060 1.00 0.00 C ATOM 488 C GLY A 597 2.372 9.378 -2.636 1.00 0.00 C ATOM 489 O GLY A 597 3.065 9.798 -1.705 1.00 0.00 O ATOM 0 H GLY A 597 1.222 9.925 -5.638 1.00 0.00 H new ATOM 0 HA2 GLY A 597 3.052 9.132 -4.663 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.297 10.743 -4.019 1.00 0.00 H new ATOM 493 N PHE A 598 1.381 8.501 -2.452 1.00 0.00 N ATOM 494 CA PHE A 598 0.897 8.045 -1.149 1.00 0.00 C ATOM 495 C PHE A 598 1.565 6.734 -0.723 1.00 0.00 C ATOM 496 O PHE A 598 1.946 5.922 -1.565 1.00 0.00 O ATOM 497 CB PHE A 598 -0.638 7.947 -1.154 1.00 0.00 C ATOM 498 CG PHE A 598 -1.232 7.741 0.230 1.00 0.00 C ATOM 499 CD1 PHE A 598 -1.119 8.747 1.212 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.906 6.548 0.543 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.730 8.587 2.471 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.507 6.388 1.806 1.00 0.00 C ATOM 503 CZ PHE A 598 -2.441 7.409 2.762 1.00 0.00 C ATOM 0 H PHE A 598 0.879 8.076 -3.232 1.00 0.00 H new ATOM 0 HA PHE A 598 1.178 8.785 -0.399 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -1.052 8.857 -1.588 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.940 7.121 -1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 598 -0.560 9.646 0.997 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.963 5.753 -0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -1.653 9.368 3.212 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -3.024 5.469 2.040 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.933 7.293 3.716 1.00 0.00 H new ATOM 513 N ASP A 599 1.698 6.540 0.589 1.00 0.00 N ATOM 514 CA ASP A 599 2.433 5.442 1.218 1.00 0.00 C ATOM 515 C ASP A 599 1.524 4.704 2.206 1.00 0.00 C ATOM 516 O ASP A 599 1.205 5.229 3.278 1.00 0.00 O ATOM 517 CB ASP A 599 3.680 6.041 1.887 1.00 0.00 C ATOM 518 CG ASP A 599 4.544 5.017 2.633 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.470 3.802 2.349 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.367 5.441 3.477 1.00 0.00 O ATOM 0 H ASP A 599 1.279 7.171 1.272 1.00 0.00 H new ATOM 0 HA ASP A 599 2.753 4.701 0.486 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.289 6.528 1.125 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.367 6.815 2.588 1.00 0.00 H new ATOM 525 N PHE A 600 1.077 3.502 1.831 1.00 0.00 N ATOM 526 CA PHE A 600 0.024 2.773 2.543 1.00 0.00 C ATOM 527 C PHE A 600 0.372 1.331 2.933 1.00 0.00 C ATOM 528 O PHE A 600 1.204 0.663 2.312 1.00 0.00 O ATOM 529 CB PHE A 600 -1.276 2.846 1.735 1.00 0.00 C ATOM 530 CG PHE A 600 -1.279 2.146 0.392 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.901 2.842 -0.772 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.739 0.819 0.293 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.998 2.218 -2.026 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.838 0.196 -0.962 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.476 0.898 -2.125 1.00 0.00 C ATOM 0 H PHE A 600 1.439 3.004 1.018 1.00 0.00 H new ATOM 0 HA PHE A 600 -0.099 3.273 3.504 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -2.078 2.424 2.341 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.518 3.896 1.572 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.536 3.856 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -2.017 0.278 1.185 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.705 2.753 -2.917 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.192 -0.822 -1.033 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.565 0.425 -3.092 1.00 0.00 H new ATOM 545 N CYS A 601 -0.320 0.864 3.974 1.00 0.00 N ATOM 546 CA CYS A 601 -0.352 -0.517 4.435 1.00 0.00 C ATOM 547 C CYS A 601 -1.259 -1.360 3.526 1.00 0.00 C ATOM 548 O CYS A 601 -2.438 -1.046 3.332 1.00 0.00 O ATOM 549 CB CYS A 601 -0.860 -0.489 5.876 1.00 0.00 C ATOM 550 SG CYS A 601 -1.054 -2.186 6.538 1.00 0.00 S ATOM 0 H CYS A 601 -0.903 1.475 4.546 1.00 0.00 H new ATOM 0 HA CYS A 601 0.636 -0.975 4.397 1.00 0.00 H new ATOM 0 HB2 CYS A 601 -0.163 0.071 6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.816 0.033 5.918 1.00 0.00 H new ATOM 0 HG CYS A 601 -1.000 -2.154 7.836 1.00 0.00 H new ATOM 555 N VAL A 602 -0.723 -2.449 2.974 1.00 0.00 N ATOM 556 CA VAL A 602 -1.439 -3.295 1.997 1.00 0.00 C ATOM 557 C VAL A 602 -2.439 -4.269 2.634 1.00 0.00 C ATOM 558 O VAL A 602 -3.139 -4.973 1.903 1.00 0.00 O ATOM 559 CB VAL A 602 -0.468 -4.022 1.048 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.427 -3.015 0.320 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.372 -5.078 1.775 1.00 0.00 C ATOM 0 H VAL A 602 0.219 -2.776 3.186 1.00 0.00 H new ATOM 0 HA VAL A 602 -2.038 -2.605 1.402 1.00 0.00 H new ATOM 0 HB VAL A 602 -1.071 -4.551 0.310 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.106 -3.547 -0.346 1.00 0.00 H new ATOM 0 HG12 VAL A 602 -0.192 -2.333 -0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.005 -2.448 1.050 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.041 -5.563 1.064 1.00 0.00 H new ATOM 0 HG22 VAL A 602 0.960 -4.599 2.558 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.287 -5.824 2.220 1.00 0.00 H new ATOM 571 N LEU A 603 -2.524 -4.318 3.970 1.00 0.00 N ATOM 572 CA LEU A 603 -3.497 -5.140 4.703 1.00 0.00 C ATOM 573 C LEU A 603 -4.771 -4.368 5.101 1.00 0.00 C ATOM 574 O LEU A 603 -5.859 -4.949 5.051 1.00 0.00 O ATOM 575 CB LEU A 603 -2.841 -5.742 5.955 1.00 0.00 C ATOM 576 CG LEU A 603 -1.721 -6.772 5.724 1.00 0.00 C ATOM 577 CD1 LEU A 603 -1.315 -7.357 7.080 1.00 0.00 C ATOM 578 CD2 LEU A 603 -2.148 -7.933 4.819 1.00 0.00 C ATOM 0 H LEU A 603 -1.910 -3.780 4.581 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.809 -5.932 4.022 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -2.434 -4.925 6.551 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -3.620 -6.215 6.553 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.900 -6.251 5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 603 -0.521 -8.090 6.937 1.00 0.00 H new ATOM 0 HD12 LEU A 603 -0.958 -6.557 7.729 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -2.177 -7.840 7.540 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -1.314 -8.624 4.696 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -2.989 -8.457 5.272 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.445 -7.545 3.845 1.00 0.00 H new ATOM 590 N CYS A 604 -4.651 -3.087 5.485 1.00 0.00 N ATOM 591 CA CYS A 604 -5.761 -2.260 5.994 1.00 0.00 C ATOM 592 C CYS A 604 -6.064 -0.979 5.182 1.00 0.00 C ATOM 593 O CYS A 604 -7.071 -0.312 5.439 1.00 0.00 O ATOM 594 CB CYS A 604 -5.582 -2.002 7.501 1.00 0.00 C ATOM 595 SG CYS A 604 -4.111 -1.026 7.931 1.00 0.00 S ATOM 0 H CYS A 604 -3.763 -2.586 5.450 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.668 -2.846 5.847 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -6.466 -1.487 7.876 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.529 -2.961 8.017 1.00 0.00 H new ATOM 0 HG CYS A 604 -3.063 -1.549 7.366 1.00 0.00 H new ATOM 600 N LEU A 605 -5.251 -0.676 4.163 1.00 0.00 N ATOM 601 CA LEU A 605 -5.419 0.448 3.225 1.00 0.00 C ATOM 602 C LEU A 605 -5.453 1.842 3.894 1.00 0.00 C ATOM 603 O LEU A 605 -6.066 2.782 3.381 1.00 0.00 O ATOM 604 CB LEU A 605 -6.583 0.164 2.246 1.00 0.00 C ATOM 605 CG LEU A 605 -6.329 -0.985 1.252 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.589 -1.230 0.420 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.184 -0.664 0.286 1.00 0.00 C ATOM 0 H LEU A 605 -4.420 -1.231 3.958 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.511 0.510 2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.477 -0.067 2.825 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.794 1.073 1.682 1.00 0.00 H new ATOM 0 HG LEU A 605 -6.062 -1.865 1.837 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.408 -2.043 -0.283 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.414 -1.497 1.080 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.843 -0.324 -0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -5.039 -1.501 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.430 0.232 -0.284 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.268 -0.494 0.851 1.00 0.00 H new ATOM 619 N CYS A 606 -4.748 1.987 5.017 1.00 0.00 N ATOM 620 CA CYS A 606 -4.469 3.267 5.680 1.00 0.00 C ATOM 621 C CYS A 606 -2.997 3.664 5.472 1.00 0.00 C ATOM 622 O CYS A 606 -2.204 2.887 4.931 1.00 0.00 O ATOM 623 CB CYS A 606 -4.834 3.160 7.171 1.00 0.00 C ATOM 624 SG CYS A 606 -6.628 2.941 7.371 1.00 0.00 S ATOM 0 H CYS A 606 -4.341 1.191 5.509 1.00 0.00 H new ATOM 0 HA CYS A 606 -5.080 4.055 5.239 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -4.306 2.319 7.622 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -4.510 4.058 7.696 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.916 2.850 8.636 1.00 0.00 H new ATOM 630 N ALA A 607 -2.618 4.866 5.918 1.00 0.00 N ATOM 631 CA ALA A 607 -1.229 5.328 5.882 1.00 0.00 C ATOM 632 C ALA A 607 -0.286 4.309 6.558 1.00 0.00 C ATOM 633 O ALA A 607 -0.603 3.754 7.615 1.00 0.00 O ATOM 634 CB ALA A 607 -1.141 6.711 6.538 1.00 0.00 C ATOM 0 H ALA A 607 -3.267 5.546 6.314 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.902 5.413 4.846 1.00 0.00 H new ATOM 0 HB1 ALA A 607 -0.109 7.060 6.514 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.774 7.412 5.994 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -1.478 6.645 7.573 1.00 0.00 H new ATOM 640 N TYR A 608 0.857 4.040 5.923 1.00 0.00 N ATOM 641 CA TYR A 608 1.766 2.953 6.290 1.00 0.00 C ATOM 642 C TYR A 608 2.256 3.034 7.745 1.00 0.00 C ATOM 643 O TYR A 608 2.689 4.091 8.214 1.00 0.00 O ATOM 644 CB TYR A 608 2.944 2.955 5.315 1.00 0.00 C ATOM 645 CG TYR A 608 3.944 1.839 5.528 1.00 0.00 C ATOM 646 CD1 TYR A 608 3.596 0.518 5.189 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.238 2.131 6.002 1.00 0.00 C ATOM 648 CE1 TYR A 608 4.566 -0.498 5.244 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.210 1.113 6.062 1.00 0.00 C ATOM 650 CZ TYR A 608 5.884 -0.192 5.640 1.00 0.00 C ATOM 651 OH TYR A 608 6.870 -1.114 5.491 1.00 0.00 O ATOM 0 H TYR A 608 1.183 4.583 5.123 1.00 0.00 H new ATOM 0 HA TYR A 608 1.215 2.015 6.222 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.557 2.888 4.298 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.463 3.910 5.396 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.585 0.285 4.887 1.00 0.00 H new ATOM 0 HD2 TYR A 608 5.485 3.134 6.319 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.302 -1.512 4.983 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.202 1.332 6.430 1.00 0.00 H new ATOM 0 HH TYR A 608 6.494 -1.936 5.113 1.00 0.00 H new ATOM 661 N HIS A 609 2.202 1.897 8.447 1.00 0.00 N ATOM 662 CA HIS A 609 2.527 1.774 9.876 1.00 0.00 C ATOM 663 C HIS A 609 3.614 0.718 10.182 1.00 0.00 C ATOM 664 O HIS A 609 3.725 0.231 11.311 1.00 0.00 O ATOM 665 CB HIS A 609 1.226 1.618 10.683 1.00 0.00 C ATOM 666 CG HIS A 609 0.419 0.384 10.360 1.00 0.00 C ATOM 667 ND1 HIS A 609 0.693 -0.891 10.788 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.750 0.327 9.648 1.00 0.00 C ATOM 669 CE1 HIS A 609 -0.285 -1.700 10.364 1.00 0.00 C ATOM 670 NE2 HIS A 609 -1.195 -1.011 9.635 1.00 0.00 N ATOM 0 H HIS A 609 1.923 1.010 8.027 1.00 0.00 H new ATOM 0 HA HIS A 609 3.005 2.697 10.204 1.00 0.00 H new ATOM 0 HB2 HIS A 609 1.474 1.604 11.744 1.00 0.00 H new ATOM 0 HB3 HIS A 609 0.603 2.496 10.513 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -1.246 1.163 9.177 1.00 0.00 H new ATOM 0 HE1 HIS A 609 -0.341 -2.758 10.574 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -2.026 -1.381 9.174 1.00 0.00 H new