USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 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 148:sc= 1.47 USER MOD Set 1.2: A 604 CYS SG : rot -49:sc= 1.58 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.907 K(o=4,f=-2.2!) USER MOD Set 2.1: A 573 CYS SG : rot 157:sc= 1.57 USER MOD Set 2.2: A 576 CYS SG : rot -45:sc= 3.12 USER MOD Set 2.3: A 578 SER OG : rot 79:sc= 1.86 USER MOD Set 2.4: A 591 CYS SG : rot 177:sc= 1.67 USER MOD Set 2.5: A 596 CYS SG : rot 175:sc= 1.41 USER MOD Single : A 571 LYS NZ :NH3+ 178:sc= 1.07 (180deg=1.06) USER MOD Single : A 577 GLN : amide:sc= 0.949 K(o=0.95,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=-0.39) USER MOD Single : A 585 HIS : no HD1:sc= 0.271 K(o=0.27,f=-2.8!) USER MOD Single : A 586 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 587 LYS NZ :NH3+ -154:sc= 0.861 (180deg=0.428) USER MOD Single : A 592 SER OG : rot 180:sc= 0 USER MOD Single : A 606 CYS SG : rot 58:sc= 0.0948 USER MOD Single : A 608 TYR OH : rot -2:sc= 0.599 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -0.649 -5.729 -8.314 1.00 0.00 N ATOM 53 CA LEU A 570 -0.512 -4.318 -7.939 1.00 0.00 C ATOM 54 C LEU A 570 -1.839 -3.832 -7.340 1.00 0.00 C ATOM 55 O LEU A 570 -2.885 -3.943 -7.988 1.00 0.00 O ATOM 56 CB LEU A 570 -0.124 -3.470 -9.169 1.00 0.00 C ATOM 57 CG LEU A 570 1.266 -3.780 -9.754 1.00 0.00 C ATOM 58 CD1 LEU A 570 1.461 -3.028 -11.057 1.00 0.00 C ATOM 59 CD2 LEU A 570 2.408 -3.354 -8.836 1.00 0.00 C ATOM 0 HA LEU A 570 0.279 -4.210 -7.197 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -0.872 -3.621 -9.947 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.160 -2.416 -8.892 1.00 0.00 H new ATOM 0 HG LEU A 570 1.295 -4.861 -9.890 1.00 0.00 H new ATOM 0 HD11 LEU A 570 2.447 -3.254 -11.463 1.00 0.00 H new ATOM 0 HD12 LEU A 570 0.696 -3.333 -11.771 1.00 0.00 H new ATOM 0 HD13 LEU A 570 1.380 -1.956 -10.874 1.00 0.00 H new ATOM 0 HD21 LEU A 570 3.362 -3.599 -9.304 1.00 0.00 H new ATOM 0 HD22 LEU A 570 2.354 -2.279 -8.663 1.00 0.00 H new ATOM 0 HD23 LEU A 570 2.325 -3.879 -7.884 1.00 0.00 H new ATOM 71 N LYS A 571 -1.818 -3.314 -6.105 1.00 0.00 N ATOM 72 CA LYS A 571 -3.032 -2.867 -5.402 1.00 0.00 C ATOM 73 C LYS A 571 -3.427 -1.428 -5.779 1.00 0.00 C ATOM 74 O LYS A 571 -2.546 -0.610 -6.066 1.00 0.00 O ATOM 75 CB LYS A 571 -2.906 -3.018 -3.875 1.00 0.00 C ATOM 76 CG LYS A 571 -2.613 -4.461 -3.431 1.00 0.00 C ATOM 77 CD LYS A 571 -3.110 -4.706 -1.999 1.00 0.00 C ATOM 78 CE LYS A 571 -2.733 -6.121 -1.542 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.506 -6.543 -0.342 1.00 0.00 N ATOM 0 H LYS A 571 -0.962 -3.192 -5.564 1.00 0.00 H new ATOM 0 HA LYS A 571 -3.834 -3.526 -5.735 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.110 -2.366 -3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.830 -2.681 -3.406 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.097 -5.161 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.541 -4.652 -3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -2.674 -3.970 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -4.192 -4.578 -1.955 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -2.913 -6.825 -2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -1.667 -6.158 -1.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -3.246 -7.517 -0.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -3.289 -5.907 0.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -4.524 -6.500 -0.552 1.00 0.00 H new ATOM 93 N PRO A 572 -4.729 -1.092 -5.740 1.00 0.00 N ATOM 94 CA PRO A 572 -5.204 0.275 -5.895 1.00 0.00 C ATOM 95 C PRO A 572 -4.857 1.120 -4.661 1.00 0.00 C ATOM 96 O PRO A 572 -5.125 0.734 -3.520 1.00 0.00 O ATOM 97 CB PRO A 572 -6.714 0.165 -6.107 1.00 0.00 C ATOM 98 CG PRO A 572 -7.093 -1.126 -5.379 1.00 0.00 C ATOM 99 CD PRO A 572 -5.842 -1.998 -5.504 1.00 0.00 C ATOM 0 HA PRO A 572 -4.729 0.778 -6.737 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.239 1.026 -5.694 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -6.966 0.116 -7.166 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.346 -0.937 -4.336 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -7.960 -1.603 -5.836 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.683 -2.580 -4.596 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -5.945 -2.708 -6.324 1.00 0.00 H new ATOM 107 N CYS A 573 -4.301 2.303 -4.908 1.00 0.00 N ATOM 108 CA CYS A 573 -4.033 3.344 -3.925 1.00 0.00 C ATOM 109 C CYS A 573 -5.309 3.738 -3.145 1.00 0.00 C ATOM 110 O CYS A 573 -6.353 4.005 -3.753 1.00 0.00 O ATOM 111 CB CYS A 573 -3.451 4.501 -4.733 1.00 0.00 C ATOM 112 SG CYS A 573 -3.271 6.068 -3.810 1.00 0.00 S ATOM 0 H CYS A 573 -4.011 2.573 -5.848 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.339 3.015 -3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.473 4.205 -5.112 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -4.089 4.677 -5.599 1.00 0.00 H new ATOM 0 HG CYS A 573 -2.370 6.809 -4.384 1.00 0.00 H new ATOM 117 N PRO A 574 -5.262 3.812 -1.806 1.00 0.00 N ATOM 118 CA PRO A 574 -6.417 4.137 -0.966 1.00 0.00 C ATOM 119 C PRO A 574 -6.884 5.602 -1.107 1.00 0.00 C ATOM 120 O PRO A 574 -7.962 5.942 -0.611 1.00 0.00 O ATOM 121 CB PRO A 574 -5.969 3.781 0.458 1.00 0.00 C ATOM 122 CG PRO A 574 -4.466 4.014 0.403 1.00 0.00 C ATOM 123 CD PRO A 574 -4.093 3.558 -0.992 1.00 0.00 C ATOM 0 HA PRO A 574 -7.301 3.574 -1.265 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.450 4.414 1.204 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -6.210 2.749 0.712 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -4.215 5.063 0.564 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.942 3.440 1.167 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.228 4.105 -1.366 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.830 2.500 -1.002 1.00 0.00 H new ATOM 131 N ARG A 575 -6.119 6.465 -1.800 1.00 0.00 N ATOM 132 CA ARG A 575 -6.503 7.849 -2.141 1.00 0.00 C ATOM 133 C ARG A 575 -7.134 7.992 -3.531 1.00 0.00 C ATOM 134 O ARG A 575 -8.201 8.598 -3.642 1.00 0.00 O ATOM 135 CB ARG A 575 -5.274 8.766 -2.064 1.00 0.00 C ATOM 136 CG ARG A 575 -4.897 9.207 -0.646 1.00 0.00 C ATOM 137 CD ARG A 575 -3.830 10.307 -0.735 1.00 0.00 C ATOM 138 NE ARG A 575 -3.572 10.939 0.571 1.00 0.00 N ATOM 139 CZ ARG A 575 -2.638 11.837 0.830 1.00 0.00 C ATOM 140 NH1 ARG A 575 -1.767 12.218 -0.061 1.00 0.00 N ATOM 141 NH2 ARG A 575 -2.554 12.373 2.015 1.00 0.00 N ATOM 0 H ARG A 575 -5.193 6.214 -2.147 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.260 8.137 -1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.423 8.250 -2.508 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.460 9.653 -2.669 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.777 9.577 -0.120 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.518 8.359 -0.076 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -2.903 9.882 -1.120 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -4.152 11.067 -1.447 1.00 0.00 H new ATOM 0 HE ARG A 575 -4.170 10.657 1.347 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -1.790 11.820 -1.000 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -1.062 12.914 0.180 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -3.211 12.100 2.746 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -1.832 13.066 2.211 1.00 0.00 H new ATOM 155 N CYS A 576 -6.476 7.464 -4.570 1.00 0.00 N ATOM 156 CA CYS A 576 -6.815 7.714 -5.982 1.00 0.00 C ATOM 157 C CYS A 576 -7.098 6.448 -6.821 1.00 0.00 C ATOM 158 O CYS A 576 -7.450 6.548 -7.999 1.00 0.00 O ATOM 159 CB CYS A 576 -5.735 8.622 -6.595 1.00 0.00 C ATOM 160 SG CYS A 576 -4.163 7.753 -6.808 1.00 0.00 S ATOM 0 H CYS A 576 -5.678 6.839 -4.454 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.777 8.226 -6.003 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -6.078 8.993 -7.561 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.585 9.491 -5.954 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.893 7.075 -5.732 1.00 0.00 H new ATOM 165 N GLN A 577 -6.980 5.263 -6.211 1.00 0.00 N ATOM 166 CA GLN A 577 -7.199 3.938 -6.811 1.00 0.00 C ATOM 167 C GLN A 577 -6.259 3.594 -7.987 1.00 0.00 C ATOM 168 O GLN A 577 -6.471 2.601 -8.688 1.00 0.00 O ATOM 169 CB GLN A 577 -8.695 3.703 -7.118 1.00 0.00 C ATOM 170 CG GLN A 577 -9.649 3.869 -5.918 1.00 0.00 C ATOM 171 CD GLN A 577 -9.671 2.656 -4.987 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.508 1.769 -5.103 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.770 2.551 -4.034 1.00 0.00 N ATOM 0 H GLN A 577 -6.714 5.197 -5.229 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.909 3.213 -6.050 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -9.001 4.395 -7.902 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.813 2.696 -7.518 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.354 4.750 -5.348 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.658 4.052 -6.288 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -8.063 3.277 -3.918 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.778 1.743 -3.411 1.00 0.00 H new ATOM 182 N SER A 578 -5.186 4.367 -8.178 1.00 0.00 N ATOM 183 CA SER A 578 -4.117 4.085 -9.150 1.00 0.00 C ATOM 184 C SER A 578 -3.334 2.816 -8.765 1.00 0.00 C ATOM 185 O SER A 578 -3.196 2.548 -7.567 1.00 0.00 O ATOM 186 CB SER A 578 -3.142 5.267 -9.225 1.00 0.00 C ATOM 187 OG SER A 578 -3.838 6.485 -9.423 1.00 0.00 O ATOM 0 H SER A 578 -5.030 5.226 -7.651 1.00 0.00 H new ATOM 0 HA SER A 578 -4.588 3.929 -10.121 1.00 0.00 H new ATOM 0 HB2 SER A 578 -2.559 5.322 -8.305 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.436 5.110 -10.041 1.00 0.00 H new ATOM 0 HG SER A 578 -4.214 6.789 -8.571 1.00 0.00 H new ATOM 193 N PRO A 579 -2.779 2.041 -9.720 1.00 0.00 N ATOM 194 CA PRO A 579 -1.921 0.897 -9.414 1.00 0.00 C ATOM 195 C PRO A 579 -0.620 1.369 -8.753 1.00 0.00 C ATOM 196 O PRO A 579 0.265 1.950 -9.386 1.00 0.00 O ATOM 197 CB PRO A 579 -1.676 0.183 -10.747 1.00 0.00 C ATOM 198 CG PRO A 579 -1.815 1.314 -11.766 1.00 0.00 C ATOM 199 CD PRO A 579 -2.895 2.208 -11.159 1.00 0.00 C ATOM 0 HA PRO A 579 -2.383 0.213 -8.703 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -0.688 -0.276 -10.784 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.403 -0.610 -10.921 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -0.876 1.852 -11.899 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -2.109 0.938 -12.746 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -2.748 3.249 -11.446 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -3.886 1.918 -11.508 1.00 0.00 H new ATOM 207 N ALA A 580 -0.520 1.122 -7.454 1.00 0.00 N ATOM 208 CA ALA A 580 0.633 1.458 -6.626 1.00 0.00 C ATOM 209 C ALA A 580 1.728 0.380 -6.723 1.00 0.00 C ATOM 210 O ALA A 580 1.421 -0.809 -6.850 1.00 0.00 O ATOM 211 CB ALA A 580 0.132 1.650 -5.194 1.00 0.00 C ATOM 0 H ALA A 580 -1.265 0.666 -6.928 1.00 0.00 H new ATOM 0 HA ALA A 580 1.099 2.379 -6.976 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.971 1.903 -4.546 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.601 2.456 -5.170 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.332 0.728 -4.844 1.00 0.00 H new ATOM 217 N LYS A 581 3.002 0.783 -6.617 1.00 0.00 N ATOM 218 CA LYS A 581 4.167 -0.115 -6.575 1.00 0.00 C ATOM 219 C LYS A 581 4.058 -1.019 -5.350 1.00 0.00 C ATOM 220 O LYS A 581 4.201 -0.556 -4.215 1.00 0.00 O ATOM 221 CB LYS A 581 5.471 0.703 -6.560 1.00 0.00 C ATOM 222 CG LYS A 581 6.699 -0.182 -6.828 1.00 0.00 C ATOM 223 CD LYS A 581 7.983 0.658 -6.860 1.00 0.00 C ATOM 224 CE LYS A 581 9.198 -0.243 -7.116 1.00 0.00 C ATOM 225 NZ LYS A 581 10.458 0.543 -7.196 1.00 0.00 N ATOM 0 H LYS A 581 3.259 1.768 -6.556 1.00 0.00 H new ATOM 0 HA LYS A 581 4.185 -0.741 -7.467 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.417 1.489 -7.314 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.581 1.195 -5.594 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.778 -0.945 -6.054 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.577 -0.703 -7.778 1.00 0.00 H new ATOM 0 HD2 LYS A 581 7.912 1.415 -7.641 1.00 0.00 H new ATOM 0 HD3 LYS A 581 8.105 1.186 -5.914 1.00 0.00 H new ATOM 0 HE2 LYS A 581 9.279 -0.980 -6.317 1.00 0.00 H new ATOM 0 HE3 LYS A 581 9.053 -0.794 -8.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 11.257 -0.099 -7.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 10.390 1.230 -7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.609 1.049 -6.300 1.00 0.00 H new ATOM 239 N TYR A 582 3.756 -2.290 -5.585 1.00 0.00 N ATOM 240 CA TYR A 582 3.415 -3.250 -4.541 1.00 0.00 C ATOM 241 C TYR A 582 4.669 -3.901 -3.945 1.00 0.00 C ATOM 242 O TYR A 582 5.563 -4.335 -4.675 1.00 0.00 O ATOM 243 CB TYR A 582 2.453 -4.286 -5.135 1.00 0.00 C ATOM 244 CG TYR A 582 1.869 -5.308 -4.191 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.561 -4.985 -2.858 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.602 -6.594 -4.686 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.030 -5.964 -2.001 1.00 0.00 C ATOM 248 CE2 TYR A 582 1.055 -7.576 -3.836 1.00 0.00 C ATOM 249 CZ TYR A 582 0.761 -7.261 -2.491 1.00 0.00 C ATOM 250 OH TYR A 582 0.222 -8.209 -1.676 1.00 0.00 O ATOM 0 H TYR A 582 3.741 -2.690 -6.523 1.00 0.00 H new ATOM 0 HA TYR A 582 2.924 -2.738 -3.714 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.628 -3.750 -5.605 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.979 -4.820 -5.927 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.733 -3.983 -2.492 1.00 0.00 H new ATOM 0 HD2 TYR A 582 1.816 -6.831 -5.718 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.828 -5.725 -0.968 1.00 0.00 H new ATOM 0 HE2 TYR A 582 0.861 -8.569 -4.213 1.00 0.00 H new ATOM 0 HH TYR A 582 0.103 -9.042 -2.178 1.00 0.00 H new ATOM 260 N GLN A 583 4.729 -3.972 -2.614 1.00 0.00 N ATOM 261 CA GLN A 583 5.863 -4.486 -1.846 1.00 0.00 C ATOM 262 C GLN A 583 5.373 -5.555 -0.838 1.00 0.00 C ATOM 263 O GLN A 583 5.342 -5.300 0.369 1.00 0.00 O ATOM 264 CB GLN A 583 6.608 -3.310 -1.172 1.00 0.00 C ATOM 265 CG GLN A 583 6.745 -2.016 -2.011 1.00 0.00 C ATOM 266 CD GLN A 583 7.681 -0.976 -1.393 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.234 -1.123 -0.312 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.887 0.137 -2.064 1.00 0.00 N ATOM 0 H GLN A 583 3.960 -3.661 -2.020 1.00 0.00 H new ATOM 0 HA GLN A 583 6.578 -4.980 -2.504 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.091 -3.064 -0.245 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.607 -3.649 -0.900 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.111 -2.275 -3.005 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.758 -1.572 -2.140 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.435 0.279 -2.967 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.499 0.858 -1.681 1.00 0.00 H new ATOM 277 N PRO A 584 4.936 -6.747 -1.298 1.00 0.00 N ATOM 278 CA PRO A 584 4.319 -7.781 -0.450 1.00 0.00 C ATOM 279 C PRO A 584 5.242 -8.329 0.652 1.00 0.00 C ATOM 280 O PRO A 584 4.761 -8.767 1.701 1.00 0.00 O ATOM 281 CB PRO A 584 3.893 -8.898 -1.412 1.00 0.00 C ATOM 282 CG PRO A 584 4.763 -8.691 -2.650 1.00 0.00 C ATOM 283 CD PRO A 584 4.961 -7.182 -2.688 1.00 0.00 C ATOM 0 HA PRO A 584 3.482 -7.350 0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.055 -9.883 -0.973 1.00 0.00 H new ATOM 0 HB3 PRO A 584 2.833 -8.828 -1.656 1.00 0.00 H new ATOM 0 HG2 PRO A 584 5.713 -9.220 -2.568 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.272 -9.056 -3.552 1.00 0.00 H new ATOM 0 HD2 PRO A 584 5.907 -6.923 -3.163 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.173 -6.698 -3.264 1.00 0.00 H new ATOM 291 N HIS A 585 6.560 -8.261 0.449 1.00 0.00 N ATOM 292 CA HIS A 585 7.606 -8.612 1.419 1.00 0.00 C ATOM 293 C HIS A 585 7.776 -7.580 2.550 1.00 0.00 C ATOM 294 O HIS A 585 8.254 -7.927 3.632 1.00 0.00 O ATOM 295 CB HIS A 585 8.928 -8.808 0.655 1.00 0.00 C ATOM 296 CG HIS A 585 9.450 -7.584 -0.073 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.690 -6.683 -0.833 1.00 0.00 N ATOM 298 CD2 HIS A 585 10.763 -7.219 -0.151 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.565 -5.804 -1.349 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.815 -6.100 -0.955 1.00 0.00 N ATOM 0 H HIS A 585 6.948 -7.944 -0.439 1.00 0.00 H new ATOM 0 HA HIS A 585 7.303 -9.533 1.917 1.00 0.00 H new ATOM 0 HB2 HIS A 585 9.689 -9.141 1.361 1.00 0.00 H new ATOM 0 HB3 HIS A 585 8.793 -9.610 -0.070 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.599 -7.711 0.325 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.301 -4.976 -1.990 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.658 -5.585 -1.208 1.00 0.00 H new ATOM 308 N LYS A 586 7.351 -6.330 2.317 1.00 0.00 N ATOM 309 CA LYS A 586 7.348 -5.209 3.281 1.00 0.00 C ATOM 310 C LYS A 586 5.934 -4.784 3.716 1.00 0.00 C ATOM 311 O LYS A 586 5.791 -3.824 4.474 1.00 0.00 O ATOM 312 CB LYS A 586 8.134 -4.028 2.679 1.00 0.00 C ATOM 313 CG LYS A 586 9.622 -4.360 2.489 1.00 0.00 C ATOM 314 CD LYS A 586 10.382 -3.152 1.924 1.00 0.00 C ATOM 315 CE LYS A 586 11.872 -3.450 1.698 1.00 0.00 C ATOM 316 NZ LYS A 586 12.625 -3.605 2.973 1.00 0.00 N ATOM 0 H LYS A 586 6.981 -6.055 1.407 1.00 0.00 H new ATOM 0 HA LYS A 586 7.836 -5.550 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.698 -3.756 1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.037 -3.159 3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.058 -4.656 3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.726 -5.209 1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 586 9.928 -2.849 0.980 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.283 -2.311 2.610 1.00 0.00 H new ATOM 0 HE2 LYS A 586 11.971 -4.362 1.109 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.316 -2.643 1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.624 -3.805 2.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.556 -2.727 3.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.222 -4.392 3.521 1.00 0.00 H new ATOM 330 N LYS A 587 4.896 -5.464 3.205 1.00 0.00 N ATOM 331 CA LYS A 587 3.462 -5.120 3.315 1.00 0.00 C ATOM 332 C LYS A 587 3.162 -3.638 3.035 1.00 0.00 C ATOM 333 O LYS A 587 2.326 -3.014 3.691 1.00 0.00 O ATOM 334 CB LYS A 587 2.882 -5.652 4.644 1.00 0.00 C ATOM 335 CG LYS A 587 2.856 -7.188 4.728 1.00 0.00 C ATOM 336 CD LYS A 587 1.955 -7.824 3.651 1.00 0.00 C ATOM 337 CE LYS A 587 1.757 -9.331 3.834 1.00 0.00 C ATOM 338 NZ LYS A 587 3.031 -10.080 3.659 1.00 0.00 N ATOM 0 H LYS A 587 5.040 -6.321 2.671 1.00 0.00 H new ATOM 0 HA LYS A 587 2.932 -5.634 2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 587 3.473 -5.260 5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 587 1.868 -5.272 4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 587 3.871 -7.572 4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 587 2.504 -7.489 5.715 1.00 0.00 H new ATOM 0 HD2 LYS A 587 0.982 -7.333 3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 587 2.390 -7.639 2.669 1.00 0.00 H new ATOM 0 HE2 LYS A 587 1.354 -9.527 4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 587 1.022 -9.691 3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 2.823 -11.052 3.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 3.615 -9.608 2.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 3.546 -10.104 4.562 1.00 0.00 H new ATOM 352 N ARG A 588 3.847 -3.087 2.031 1.00 0.00 N ATOM 353 CA ARG A 588 3.847 -1.661 1.678 1.00 0.00 C ATOM 354 C ARG A 588 3.375 -1.449 0.239 1.00 0.00 C ATOM 355 O ARG A 588 3.566 -2.314 -0.615 1.00 0.00 O ATOM 356 CB ARG A 588 5.258 -1.115 1.950 1.00 0.00 C ATOM 357 CG ARG A 588 5.356 0.411 2.000 1.00 0.00 C ATOM 358 CD ARG A 588 6.750 0.797 2.499 1.00 0.00 C ATOM 359 NE ARG A 588 6.909 2.256 2.581 1.00 0.00 N ATOM 360 CZ ARG A 588 8.034 2.921 2.744 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.202 2.340 2.704 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.007 4.201 2.961 1.00 0.00 N ATOM 0 H ARG A 588 4.442 -3.642 1.415 1.00 0.00 H new ATOM 0 HA ARG A 588 3.136 -1.105 2.289 1.00 0.00 H new ATOM 0 HB2 ARG A 588 5.612 -1.519 2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 588 5.931 -1.483 1.175 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.178 0.834 1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 588 4.592 0.817 2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 588 6.921 0.356 3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.504 0.385 1.829 1.00 0.00 H new ATOM 0 HE ARG A 588 6.058 2.812 2.503 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.266 1.335 2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 588 10.050 2.891 2.835 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.114 4.692 3.005 1.00 0.00 H new ATOM 0 HH22 ARG A 588 8.879 4.715 3.087 1.00 0.00 H new ATOM 376 N GLY A 589 2.757 -0.308 -0.034 1.00 0.00 N ATOM 377 CA GLY A 589 2.356 0.103 -1.380 1.00 0.00 C ATOM 378 C GLY A 589 2.580 1.605 -1.578 1.00 0.00 C ATOM 379 O GLY A 589 2.225 2.399 -0.704 1.00 0.00 O ATOM 0 H GLY A 589 2.514 0.373 0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.927 -0.456 -2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.305 -0.137 -1.541 1.00 0.00 H new ATOM 383 N LEU A 590 3.204 1.987 -2.701 1.00 0.00 N ATOM 384 CA LEU A 590 3.550 3.380 -3.029 1.00 0.00 C ATOM 385 C LEU A 590 2.864 3.863 -4.311 1.00 0.00 C ATOM 386 O LEU A 590 3.047 3.266 -5.373 1.00 0.00 O ATOM 387 CB LEU A 590 5.076 3.551 -3.152 1.00 0.00 C ATOM 388 CG LEU A 590 5.875 3.342 -1.856 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.344 3.695 -2.096 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.339 4.208 -0.720 1.00 0.00 C ATOM 0 H LEU A 590 3.489 1.324 -3.422 1.00 0.00 H new ATOM 0 HA LEU A 590 3.185 3.996 -2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.443 2.849 -3.901 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.282 4.554 -3.527 1.00 0.00 H new ATOM 0 HG LEU A 590 5.775 2.295 -1.570 1.00 0.00 H new ATOM 0 HD11 LEU A 590 7.909 3.546 -1.176 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.749 3.053 -2.878 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.422 4.737 -2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 590 5.929 4.033 0.180 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.407 5.259 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.297 3.951 -0.527 1.00 0.00 H new ATOM 402 N CYS A 591 2.100 4.953 -4.226 1.00 0.00 N ATOM 403 CA CYS A 591 1.315 5.470 -5.344 1.00 0.00 C ATOM 404 C CYS A 591 2.180 5.883 -6.557 1.00 0.00 C ATOM 405 O CYS A 591 3.284 6.423 -6.414 1.00 0.00 O ATOM 406 CB CYS A 591 0.458 6.632 -4.841 1.00 0.00 C ATOM 407 SG CYS A 591 -0.749 7.053 -6.116 1.00 0.00 S ATOM 0 H CYS A 591 2.009 5.505 -3.373 1.00 0.00 H new ATOM 0 HA CYS A 591 0.676 4.668 -5.713 1.00 0.00 H new ATOM 0 HB2 CYS A 591 -0.049 6.355 -3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 591 1.085 7.494 -4.615 1.00 0.00 H new ATOM 0 HG CYS A 591 -1.536 7.989 -5.676 1.00 0.00 H new ATOM 412 N SER A 592 1.645 5.649 -7.758 1.00 0.00 N ATOM 413 CA SER A 592 2.248 6.037 -9.041 1.00 0.00 C ATOM 414 C SER A 592 1.922 7.490 -9.442 1.00 0.00 C ATOM 415 O SER A 592 2.651 8.102 -10.230 1.00 0.00 O ATOM 416 CB SER A 592 1.778 5.044 -10.114 1.00 0.00 C ATOM 417 OG SER A 592 2.505 5.200 -11.322 1.00 0.00 O ATOM 0 H SER A 592 0.752 5.169 -7.871 1.00 0.00 H new ATOM 0 HA SER A 592 3.333 6.000 -8.941 1.00 0.00 H new ATOM 0 HB2 SER A 592 1.897 4.025 -9.745 1.00 0.00 H new ATOM 0 HB3 SER A 592 0.715 5.191 -10.306 1.00 0.00 H new ATOM 0 HG SER A 592 2.183 4.553 -11.984 1.00 0.00 H new ATOM 423 N ARG A 593 0.850 8.079 -8.887 1.00 0.00 N ATOM 424 CA ARG A 593 0.374 9.435 -9.199 1.00 0.00 C ATOM 425 C ARG A 593 1.169 10.484 -8.417 1.00 0.00 C ATOM 426 O ARG A 593 1.123 10.516 -7.189 1.00 0.00 O ATOM 427 CB ARG A 593 -1.141 9.469 -8.926 1.00 0.00 C ATOM 428 CG ARG A 593 -1.793 10.838 -9.175 1.00 0.00 C ATOM 429 CD ARG A 593 -3.317 10.840 -8.946 1.00 0.00 C ATOM 430 NE ARG A 593 -3.997 9.695 -9.580 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.447 9.591 -10.816 1.00 0.00 C ATOM 432 NH1 ARG A 593 -4.462 10.598 -11.645 1.00 0.00 N ATOM 433 NH2 ARG A 593 -4.886 8.446 -11.246 1.00 0.00 N ATOM 0 H ARG A 593 0.274 7.610 -8.188 1.00 0.00 H new ATOM 0 HA ARG A 593 0.538 9.685 -10.247 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.630 8.726 -9.556 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.319 9.176 -7.891 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.333 11.576 -8.518 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -1.586 11.150 -10.199 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.518 10.827 -7.875 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.736 11.767 -9.338 1.00 0.00 H new ATOM 0 HE ARG A 593 -4.138 8.878 -8.986 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.117 11.510 -11.346 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -4.819 10.473 -12.592 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -4.882 7.634 -10.629 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.235 8.360 -12.200 1.00 0.00 H new ATOM 447 N LEU A 594 1.868 11.377 -9.123 1.00 0.00 N ATOM 448 CA LEU A 594 2.801 12.344 -8.519 1.00 0.00 C ATOM 449 C LEU A 594 2.109 13.417 -7.656 1.00 0.00 C ATOM 450 O LEU A 594 2.691 13.892 -6.679 1.00 0.00 O ATOM 451 CB LEU A 594 3.651 12.999 -9.627 1.00 0.00 C ATOM 452 CG LEU A 594 4.517 12.031 -10.462 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.293 12.820 -11.516 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.523 11.252 -9.612 1.00 0.00 C ATOM 0 H LEU A 594 1.805 11.453 -10.138 1.00 0.00 H new ATOM 0 HA LEU A 594 3.440 11.785 -7.835 1.00 0.00 H new ATOM 0 HB2 LEU A 594 2.985 13.536 -10.302 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.305 13.740 -9.168 1.00 0.00 H new ATOM 0 HG LEU A 594 3.835 11.315 -10.921 1.00 0.00 H new ATOM 0 HD11 LEU A 594 5.904 12.136 -12.105 1.00 0.00 H new ATOM 0 HD12 LEU A 594 4.593 13.338 -12.172 1.00 0.00 H new ATOM 0 HD13 LEU A 594 5.936 13.549 -11.024 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.103 10.588 -10.253 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.193 11.950 -9.111 1.00 0.00 H new ATOM 0 HD23 LEU A 594 4.990 10.662 -8.866 1.00 0.00 H new ATOM 466 N ALA A 595 0.857 13.769 -7.975 1.00 0.00 N ATOM 467 CA ALA A 595 0.032 14.688 -7.182 1.00 0.00 C ATOM 468 C ALA A 595 -0.552 14.049 -5.897 1.00 0.00 C ATOM 469 O ALA A 595 -0.963 14.766 -4.980 1.00 0.00 O ATOM 470 CB ALA A 595 -1.078 15.226 -8.095 1.00 0.00 C ATOM 0 H ALA A 595 0.381 13.417 -8.806 1.00 0.00 H new ATOM 0 HA ALA A 595 0.666 15.498 -6.822 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.710 15.914 -7.533 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.632 15.751 -8.940 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.682 14.396 -8.462 1.00 0.00 H new ATOM 476 N CYS A 596 -0.586 12.713 -5.834 1.00 0.00 N ATOM 477 CA CYS A 596 -1.116 11.908 -4.731 1.00 0.00 C ATOM 478 C CYS A 596 0.002 11.460 -3.770 1.00 0.00 C ATOM 479 O CYS A 596 -0.017 11.814 -2.586 1.00 0.00 O ATOM 480 CB CYS A 596 -1.842 10.741 -5.397 1.00 0.00 C ATOM 481 SG CYS A 596 -2.478 9.514 -4.217 1.00 0.00 S ATOM 0 H CYS A 596 -0.225 12.135 -6.593 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.801 12.473 -4.099 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.672 11.129 -5.988 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -1.161 10.248 -6.090 1.00 0.00 H new ATOM 0 HG CYS A 596 -3.165 8.614 -4.855 1.00 0.00 H new ATOM 486 N GLY A 597 0.995 10.739 -4.307 1.00 0.00 N ATOM 487 CA GLY A 597 2.252 10.365 -3.645 1.00 0.00 C ATOM 488 C GLY A 597 2.065 9.757 -2.249 1.00 0.00 C ATOM 489 O GLY A 597 2.548 10.317 -1.260 1.00 0.00 O ATOM 0 H GLY A 597 0.941 10.383 -5.261 1.00 0.00 H new ATOM 0 HA2 GLY A 597 2.783 9.650 -4.273 1.00 0.00 H new ATOM 0 HA3 GLY A 597 2.885 11.249 -3.563 1.00 0.00 H new ATOM 493 N PHE A 598 1.340 8.639 -2.159 1.00 0.00 N ATOM 494 CA PHE A 598 0.872 8.044 -0.907 1.00 0.00 C ATOM 495 C PHE A 598 1.635 6.764 -0.554 1.00 0.00 C ATOM 496 O PHE A 598 2.145 6.067 -1.432 1.00 0.00 O ATOM 497 CB PHE A 598 -0.650 7.830 -0.964 1.00 0.00 C ATOM 498 CG PHE A 598 -1.280 7.637 0.406 1.00 0.00 C ATOM 499 CD1 PHE A 598 -1.286 8.695 1.336 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.846 6.404 0.768 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.878 8.533 2.604 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.434 6.241 2.038 1.00 0.00 C ATOM 503 CZ PHE A 598 -2.464 7.303 2.950 1.00 0.00 C ATOM 0 H PHE A 598 1.054 8.108 -2.981 1.00 0.00 H new ATOM 0 HA PHE A 598 1.082 8.740 -0.095 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -1.113 8.688 -1.452 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.865 6.958 -1.582 1.00 0.00 H new ATOM 0 HD1 PHE A 598 -0.832 9.640 1.074 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.831 5.579 0.071 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -1.882 9.352 3.308 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.865 5.289 2.310 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.935 7.178 3.914 1.00 0.00 H new ATOM 513 N ASP A 599 1.704 6.468 0.743 1.00 0.00 N ATOM 514 CA ASP A 599 2.464 5.365 1.330 1.00 0.00 C ATOM 515 C ASP A 599 1.570 4.611 2.320 1.00 0.00 C ATOM 516 O ASP A 599 1.256 5.127 3.398 1.00 0.00 O ATOM 517 CB ASP A 599 3.719 5.959 1.991 1.00 0.00 C ATOM 518 CG ASP A 599 4.625 4.928 2.676 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.490 3.707 2.440 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.539 5.349 3.421 1.00 0.00 O ATOM 0 H ASP A 599 1.208 7.016 1.446 1.00 0.00 H new ATOM 0 HA ASP A 599 2.784 4.643 0.579 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.298 6.487 1.233 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.410 6.699 2.729 1.00 0.00 H new ATOM 525 N PHE A 600 1.120 3.413 1.934 1.00 0.00 N ATOM 526 CA PHE A 600 0.074 2.679 2.648 1.00 0.00 C ATOM 527 C PHE A 600 0.427 1.241 3.035 1.00 0.00 C ATOM 528 O PHE A 600 1.247 0.571 2.399 1.00 0.00 O ATOM 529 CB PHE A 600 -1.230 2.738 1.846 1.00 0.00 C ATOM 530 CG PHE A 600 -1.249 2.018 0.511 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.866 2.698 -0.659 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.737 0.701 0.423 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.988 2.071 -1.910 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.857 0.072 -0.829 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.490 0.760 -1.998 1.00 0.00 C ATOM 0 H PHE A 600 1.474 2.923 1.112 1.00 0.00 H new ATOM 0 HA PHE A 600 -0.045 3.184 3.607 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -2.027 2.326 2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.472 3.786 1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.478 3.704 -0.595 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -2.020 0.171 1.320 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.696 2.597 -2.807 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.231 -0.939 -0.892 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.593 0.283 -2.962 1.00 0.00 H new ATOM 545 N CYS A 601 -0.249 0.778 4.087 1.00 0.00 N ATOM 546 CA CYS A 601 -0.280 -0.606 4.530 1.00 0.00 C ATOM 547 C CYS A 601 -1.210 -1.417 3.618 1.00 0.00 C ATOM 548 O CYS A 601 -2.396 -1.105 3.476 1.00 0.00 O ATOM 549 CB CYS A 601 -0.764 -0.608 5.979 1.00 0.00 C ATOM 550 SG CYS A 601 -0.994 -2.325 6.569 1.00 0.00 S ATOM 0 H CYS A 601 -0.814 1.390 4.677 1.00 0.00 H new ATOM 0 HA CYS A 601 0.706 -1.068 4.476 1.00 0.00 H new ATOM 0 HB2 CYS A 601 -0.041 -0.093 6.612 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.703 -0.061 6.057 1.00 0.00 H new ATOM 0 HG CYS A 601 -0.732 -2.386 7.841 1.00 0.00 H new ATOM 555 N VAL A 602 -0.688 -2.479 3.005 1.00 0.00 N ATOM 556 CA VAL A 602 -1.445 -3.311 2.048 1.00 0.00 C ATOM 557 C VAL A 602 -2.421 -4.282 2.722 1.00 0.00 C ATOM 558 O VAL A 602 -3.153 -4.986 2.023 1.00 0.00 O ATOM 559 CB VAL A 602 -0.507 -4.047 1.073 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.404 -3.055 0.346 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.313 -5.132 1.779 1.00 0.00 C ATOM 0 H VAL A 602 0.271 -2.793 3.153 1.00 0.00 H new ATOM 0 HA VAL A 602 -2.059 -2.618 1.473 1.00 0.00 H new ATOM 0 HB VAL A 602 -1.131 -4.547 0.332 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.058 -3.596 -0.338 1.00 0.00 H new ATOM 0 HG12 VAL A 602 -0.205 -2.348 -0.217 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.008 -2.514 1.075 1.00 0.00 H new ATOM 0 HG21 VAL A 602 0.961 -5.627 1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 602 0.922 -4.677 2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.360 -5.865 2.224 1.00 0.00 H new ATOM 571 N LEU A 603 -2.437 -4.335 4.060 1.00 0.00 N ATOM 572 CA LEU A 603 -3.304 -5.212 4.855 1.00 0.00 C ATOM 573 C LEU A 603 -4.559 -4.495 5.396 1.00 0.00 C ATOM 574 O LEU A 603 -5.609 -5.134 5.505 1.00 0.00 O ATOM 575 CB LEU A 603 -2.487 -5.817 6.007 1.00 0.00 C ATOM 576 CG LEU A 603 -1.335 -6.746 5.582 1.00 0.00 C ATOM 577 CD1 LEU A 603 -0.596 -7.249 6.821 1.00 0.00 C ATOM 578 CD2 LEU A 603 -1.825 -7.965 4.794 1.00 0.00 C ATOM 0 H LEU A 603 -1.829 -3.752 4.635 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.669 -6.000 4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -2.074 -5.004 6.604 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -3.162 -6.376 6.655 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.679 -6.160 4.939 1.00 0.00 H new ATOM 0 HD11 LEU A 603 0.219 -7.906 6.517 1.00 0.00 H new ATOM 0 HD12 LEU A 603 -0.191 -6.401 7.373 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -1.288 -7.800 7.459 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -0.973 -8.587 4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -2.513 -8.544 5.410 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.338 -7.633 3.892 1.00 0.00 H new ATOM 590 N CYS A 604 -4.469 -3.191 5.711 1.00 0.00 N ATOM 591 CA CYS A 604 -5.578 -2.375 6.241 1.00 0.00 C ATOM 592 C CYS A 604 -5.908 -1.087 5.448 1.00 0.00 C ATOM 593 O CYS A 604 -6.873 -0.388 5.771 1.00 0.00 O ATOM 594 CB CYS A 604 -5.393 -2.130 7.749 1.00 0.00 C ATOM 595 SG CYS A 604 -3.928 -1.150 8.195 1.00 0.00 S ATOM 0 H CYS A 604 -3.604 -2.662 5.602 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.477 -2.973 6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -6.280 -1.624 8.131 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.334 -3.094 8.254 1.00 0.00 H new ATOM 0 HG CYS A 604 -2.882 -1.634 7.593 1.00 0.00 H new ATOM 600 N LEU A 605 -5.156 -0.805 4.377 1.00 0.00 N ATOM 601 CA LEU A 605 -5.359 0.316 3.437 1.00 0.00 C ATOM 602 C LEU A 605 -5.388 1.710 4.104 1.00 0.00 C ATOM 603 O LEU A 605 -6.034 2.642 3.620 1.00 0.00 O ATOM 604 CB LEU A 605 -6.553 0.023 2.498 1.00 0.00 C ATOM 605 CG LEU A 605 -6.322 -1.130 1.502 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.611 -1.395 0.721 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.221 -0.803 0.490 1.00 0.00 C ATOM 0 H LEU A 605 -4.350 -1.377 4.126 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.470 0.379 2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.427 -0.210 3.106 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.787 0.928 1.937 1.00 0.00 H new ATOM 0 HG LEU A 605 -6.020 -2.002 2.083 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.448 -2.210 0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.407 -1.668 1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.897 -0.496 0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -5.092 -1.644 -0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.500 0.085 -0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.285 -0.617 1.018 1.00 0.00 H new ATOM 619 N CYS A 606 -4.646 1.856 5.202 1.00 0.00 N ATOM 620 CA CYS A 606 -4.371 3.125 5.884 1.00 0.00 C ATOM 621 C CYS A 606 -2.916 3.558 5.638 1.00 0.00 C ATOM 622 O CYS A 606 -2.123 2.802 5.068 1.00 0.00 O ATOM 623 CB CYS A 606 -4.683 2.960 7.382 1.00 0.00 C ATOM 624 SG CYS A 606 -6.441 2.569 7.634 1.00 0.00 S ATOM 0 H CYS A 606 -4.201 1.061 5.661 1.00 0.00 H new ATOM 0 HA CYS A 606 -5.007 3.915 5.485 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -4.065 2.166 7.802 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -4.429 3.877 7.914 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.741 1.482 6.987 1.00 0.00 H new ATOM 630 N ALA A 607 -2.548 4.762 6.087 1.00 0.00 N ATOM 631 CA ALA A 607 -1.163 5.237 6.035 1.00 0.00 C ATOM 632 C ALA A 607 -0.207 4.221 6.696 1.00 0.00 C ATOM 633 O ALA A 607 -0.504 3.669 7.761 1.00 0.00 O ATOM 634 CB ALA A 607 -1.076 6.618 6.695 1.00 0.00 C ATOM 0 H ALA A 607 -3.200 5.432 6.495 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.850 5.332 4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 607 -0.047 6.975 6.658 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.721 7.317 6.163 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -1.398 6.546 7.734 1.00 0.00 H new ATOM 640 N TYR A 608 0.922 3.946 6.040 1.00 0.00 N ATOM 641 CA TYR A 608 1.836 2.859 6.393 1.00 0.00 C ATOM 642 C TYR A 608 2.354 2.938 7.838 1.00 0.00 C ATOM 643 O TYR A 608 2.780 3.999 8.305 1.00 0.00 O ATOM 644 CB TYR A 608 2.995 2.854 5.396 1.00 0.00 C ATOM 645 CG TYR A 608 3.984 1.726 5.589 1.00 0.00 C ATOM 646 CD1 TYR A 608 3.609 0.409 5.263 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.291 1.998 6.039 1.00 0.00 C ATOM 648 CE1 TYR A 608 4.560 -0.624 5.304 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.246 0.965 6.085 1.00 0.00 C ATOM 650 CZ TYR A 608 5.891 -0.337 5.672 1.00 0.00 C ATOM 651 OH TYR A 608 6.860 -1.272 5.507 1.00 0.00 O ATOM 0 H TYR A 608 1.233 4.485 5.231 1.00 0.00 H new ATOM 0 HA TYR A 608 1.279 1.923 6.338 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.589 2.795 4.386 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.526 3.803 5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.589 0.193 4.981 1.00 0.00 H new ATOM 0 HD2 TYR A 608 5.560 2.997 6.348 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.273 -1.635 5.055 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.247 1.168 6.435 1.00 0.00 H new ATOM 0 HH TYR A 608 6.463 -2.096 5.154 1.00 0.00 H new ATOM 661 N HIS A 609 2.332 1.794 8.532 1.00 0.00 N ATOM 662 CA HIS A 609 2.674 1.671 9.954 1.00 0.00 C ATOM 663 C HIS A 609 3.773 0.625 10.249 1.00 0.00 C ATOM 664 O HIS A 609 3.908 0.150 11.381 1.00 0.00 O ATOM 665 CB HIS A 609 1.381 1.490 10.770 1.00 0.00 C ATOM 666 CG HIS A 609 0.603 0.240 10.443 1.00 0.00 C ATOM 667 ND1 HIS A 609 0.931 -1.036 10.829 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.568 0.157 9.735 1.00 0.00 C ATOM 669 CE1 HIS A 609 -0.012 -1.871 10.382 1.00 0.00 C ATOM 670 NE2 HIS A 609 -0.957 -1.197 9.686 1.00 0.00 N ATOM 0 H HIS A 609 2.069 0.904 8.109 1.00 0.00 H new ATOM 0 HA HIS A 609 3.146 2.598 10.278 1.00 0.00 H new ATOM 0 HB2 HIS A 609 1.634 1.478 11.830 1.00 0.00 H new ATOM 0 HB3 HIS A 609 0.739 2.355 10.606 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -1.100 0.986 9.292 1.00 0.00 H new ATOM 0 HE1 HIS A 609 -0.019 -2.937 10.553 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -1.778 -1.587 9.223 1.00 0.00 H new