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 156:sc= 1.43 USER MOD Set 1.2: A 604 CYS SG : rot -51:sc= 1.46 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.932 K(o=3.8,f=-1.9!) USER MOD Set 2.1: A 573 CYS SG : rot 158:sc= 2.02 USER MOD Set 2.2: A 576 CYS SG : rot -45:sc= 3.36 USER MOD Set 2.3: A 578 SER OG : rot 78:sc= 1.83 USER MOD Set 2.4: A 591 CYS SG : rot 178:sc= 1.52 USER MOD Set 2.5: A 596 CYS SG : rot 176:sc= 1.51 USER MOD Single : A 571 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 577 GLN : amide:sc= 0.944 K(o=0.94,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=-0.5) USER MOD Single : A 585 HIS : no HD1:sc= 0.237 K(o=0.24,f=-2.4!) 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 136:sc= 1.2 USER MOD Single : A 606 CYS SG : rot 58:sc= 0.0563 USER MOD Single : A 608 TYR OH : rot 0:sc= 0.641 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -0.791 -6.048 -8.150 1.00 0.00 N ATOM 53 CA LEU A 570 -0.774 -4.605 -7.911 1.00 0.00 C ATOM 54 C LEU A 570 -2.126 -4.173 -7.327 1.00 0.00 C ATOM 55 O LEU A 570 -3.184 -4.565 -7.827 1.00 0.00 O ATOM 56 CB LEU A 570 -0.472 -3.841 -9.214 1.00 0.00 C ATOM 57 CG LEU A 570 0.935 -4.090 -9.790 1.00 0.00 C ATOM 58 CD1 LEU A 570 1.066 -3.416 -11.140 1.00 0.00 C ATOM 59 CD2 LEU A 570 2.053 -3.517 -8.923 1.00 0.00 C ATOM 0 HA LEU A 570 0.016 -4.368 -7.198 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -1.212 -4.120 -9.964 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.592 -2.773 -9.030 1.00 0.00 H new ATOM 0 HG LEU A 570 1.039 -5.174 -9.846 1.00 0.00 H new ATOM 0 HD11 LEU A 570 2.063 -3.596 -11.541 1.00 0.00 H new ATOM 0 HD12 LEU A 570 0.321 -3.823 -11.824 1.00 0.00 H new ATOM 0 HD13 LEU A 570 0.908 -2.343 -11.028 1.00 0.00 H new ATOM 0 HD21 LEU A 570 3.017 -3.728 -9.386 1.00 0.00 H new ATOM 0 HD22 LEU A 570 1.924 -2.439 -8.828 1.00 0.00 H new ATOM 0 HD23 LEU A 570 2.018 -3.975 -7.934 1.00 0.00 H new ATOM 71 N LYS A 571 -2.079 -3.368 -6.262 1.00 0.00 N ATOM 72 CA LYS A 571 -3.254 -2.879 -5.520 1.00 0.00 C ATOM 73 C LYS A 571 -3.570 -1.407 -5.839 1.00 0.00 C ATOM 74 O LYS A 571 -2.651 -0.637 -6.141 1.00 0.00 O ATOM 75 CB LYS A 571 -3.067 -3.089 -4.007 1.00 0.00 C ATOM 76 CG LYS A 571 -2.865 -4.565 -3.630 1.00 0.00 C ATOM 77 CD LYS A 571 -2.788 -4.726 -2.105 1.00 0.00 C ATOM 78 CE LYS A 571 -2.537 -6.179 -1.675 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.708 -7.062 -1.931 1.00 0.00 N ATOM 0 H LYS A 571 -1.198 -3.026 -5.878 1.00 0.00 H new ATOM 0 HA LYS A 571 -4.112 -3.466 -5.847 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.207 -2.512 -3.668 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.939 -2.701 -3.481 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.687 -5.163 -4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.950 -4.941 -4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -1.990 -4.093 -1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -3.719 -4.375 -1.659 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -1.670 -6.568 -2.209 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -2.294 -6.203 -0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -3.486 -8.030 -1.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -4.531 -6.710 -1.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -3.926 -7.063 -2.948 1.00 0.00 H new ATOM 93 N PRO A 572 -4.846 -0.990 -5.746 1.00 0.00 N ATOM 94 CA PRO A 572 -5.243 0.404 -5.892 1.00 0.00 C ATOM 95 C PRO A 572 -4.801 1.245 -4.687 1.00 0.00 C ATOM 96 O PRO A 572 -4.988 0.855 -3.531 1.00 0.00 O ATOM 97 CB PRO A 572 -6.767 0.383 -6.034 1.00 0.00 C ATOM 98 CG PRO A 572 -7.184 -0.872 -5.265 1.00 0.00 C ATOM 99 CD PRO A 572 -6.003 -1.824 -5.459 1.00 0.00 C ATOM 0 HA PRO A 572 -4.768 0.865 -6.758 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.221 1.280 -5.613 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -7.071 0.332 -7.079 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.356 -0.657 -4.210 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -8.108 -1.295 -5.659 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.837 -2.424 -4.564 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -6.194 -2.518 -6.277 1.00 0.00 H new ATOM 107 N CYS A 573 -4.267 2.432 -4.966 1.00 0.00 N ATOM 108 CA CYS A 573 -3.979 3.471 -3.984 1.00 0.00 C ATOM 109 C CYS A 573 -5.256 3.877 -3.215 1.00 0.00 C ATOM 110 O CYS A 573 -6.291 4.155 -3.830 1.00 0.00 O ATOM 111 CB CYS A 573 -3.369 4.631 -4.771 1.00 0.00 C ATOM 112 SG CYS A 573 -3.217 6.220 -3.868 1.00 0.00 S ATOM 0 H CYS A 573 -4.015 2.705 -5.916 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.285 3.128 -3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.377 4.332 -5.111 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -3.974 4.798 -5.662 1.00 0.00 H new ATOM 0 HG CYS A 573 -2.307 6.955 -4.434 1.00 0.00 H new ATOM 117 N PRO A 574 -5.215 3.951 -1.875 1.00 0.00 N ATOM 118 CA PRO A 574 -6.363 4.302 -1.034 1.00 0.00 C ATOM 119 C PRO A 574 -6.847 5.757 -1.210 1.00 0.00 C ATOM 120 O PRO A 574 -7.882 6.120 -0.646 1.00 0.00 O ATOM 121 CB PRO A 574 -5.900 4.000 0.399 1.00 0.00 C ATOM 122 CG PRO A 574 -4.394 4.177 0.314 1.00 0.00 C ATOM 123 CD PRO A 574 -4.050 3.666 -1.065 1.00 0.00 C ATOM 0 HA PRO A 574 -7.243 3.724 -1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.347 4.684 1.120 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -6.171 2.990 0.707 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -4.106 5.221 0.437 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.880 3.611 1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.164 4.163 -1.460 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.834 2.598 -1.047 1.00 0.00 H new ATOM 131 N ARG A 575 -6.135 6.588 -1.992 1.00 0.00 N ATOM 132 CA ARG A 575 -6.471 8.000 -2.258 1.00 0.00 C ATOM 133 C ARG A 575 -6.960 8.276 -3.681 1.00 0.00 C ATOM 134 O ARG A 575 -7.949 8.994 -3.839 1.00 0.00 O ATOM 135 CB ARG A 575 -5.252 8.872 -1.940 1.00 0.00 C ATOM 136 CG ARG A 575 -4.949 8.884 -0.438 1.00 0.00 C ATOM 137 CD ARG A 575 -3.901 9.945 -0.091 1.00 0.00 C ATOM 138 NE ARG A 575 -3.721 10.040 1.369 1.00 0.00 N ATOM 139 CZ ARG A 575 -4.347 10.849 2.207 1.00 0.00 C ATOM 140 NH1 ARG A 575 -5.230 11.722 1.809 1.00 0.00 N ATOM 141 NH2 ARG A 575 -4.101 10.792 3.485 1.00 0.00 N ATOM 0 H ARG A 575 -5.286 6.288 -2.470 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.312 8.248 -1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.384 8.500 -2.485 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.432 9.890 -2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.866 9.079 0.119 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.592 7.902 -0.129 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -2.952 9.694 -0.564 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -4.210 10.912 -0.488 1.00 0.00 H new ATOM 0 HE ARG A 575 -3.034 9.408 1.781 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -5.460 11.799 0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -5.690 12.328 2.488 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -3.422 10.121 3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -4.587 11.419 4.126 1.00 0.00 H new ATOM 155 N CYS A 576 -6.291 7.717 -4.695 1.00 0.00 N ATOM 156 CA CYS A 576 -6.582 7.963 -6.118 1.00 0.00 C ATOM 157 C CYS A 576 -6.892 6.690 -6.937 1.00 0.00 C ATOM 158 O CYS A 576 -7.215 6.779 -8.125 1.00 0.00 O ATOM 159 CB CYS A 576 -5.469 8.835 -6.723 1.00 0.00 C ATOM 160 SG CYS A 576 -3.922 7.920 -6.906 1.00 0.00 S ATOM 0 H CYS A 576 -5.517 7.068 -4.551 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.520 8.515 -6.173 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -5.788 9.207 -7.696 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.303 9.705 -6.088 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.686 7.245 -5.820 1.00 0.00 H new ATOM 165 N GLN A 577 -6.841 5.512 -6.298 1.00 0.00 N ATOM 166 CA GLN A 577 -7.139 4.190 -6.876 1.00 0.00 C ATOM 167 C GLN A 577 -6.223 3.772 -8.046 1.00 0.00 C ATOM 168 O GLN A 577 -6.500 2.792 -8.743 1.00 0.00 O ATOM 169 CB GLN A 577 -8.646 4.040 -7.181 1.00 0.00 C ATOM 170 CG GLN A 577 -9.590 4.275 -5.985 1.00 0.00 C ATOM 171 CD GLN A 577 -9.705 3.067 -5.054 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.610 2.250 -5.167 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.815 2.892 -4.101 1.00 0.00 N ATOM 0 H GLN A 577 -6.578 5.451 -5.314 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.892 3.463 -6.103 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -8.910 4.740 -7.974 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.823 3.037 -7.570 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.233 5.132 -5.413 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.581 4.531 -6.359 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -8.052 3.559 -3.987 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.888 2.089 -3.476 1.00 0.00 H new ATOM 182 N SER A 578 -5.101 4.471 -8.239 1.00 0.00 N ATOM 183 CA SER A 578 -4.059 4.130 -9.218 1.00 0.00 C ATOM 184 C SER A 578 -3.367 2.801 -8.858 1.00 0.00 C ATOM 185 O SER A 578 -3.236 2.513 -7.665 1.00 0.00 O ATOM 186 CB SER A 578 -3.003 5.243 -9.272 1.00 0.00 C ATOM 187 OG SER A 578 -3.615 6.505 -9.471 1.00 0.00 O ATOM 0 H SER A 578 -4.884 5.313 -7.705 1.00 0.00 H new ATOM 0 HA SER A 578 -4.540 4.024 -10.190 1.00 0.00 H new ATOM 0 HB2 SER A 578 -2.431 5.253 -8.345 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.298 5.044 -10.079 1.00 0.00 H new ATOM 0 HG SER A 578 -3.999 6.819 -8.626 1.00 0.00 H new ATOM 193 N PRO A 579 -2.885 1.996 -9.830 1.00 0.00 N ATOM 194 CA PRO A 579 -2.104 0.785 -9.558 1.00 0.00 C ATOM 195 C PRO A 579 -0.734 1.152 -8.970 1.00 0.00 C ATOM 196 O PRO A 579 0.228 1.438 -9.686 1.00 0.00 O ATOM 197 CB PRO A 579 -1.995 0.048 -10.898 1.00 0.00 C ATOM 198 CG PRO A 579 -2.084 1.183 -11.918 1.00 0.00 C ATOM 199 CD PRO A 579 -3.042 2.179 -11.266 1.00 0.00 C ATOM 0 HA PRO A 579 -2.577 0.143 -8.815 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -1.056 -0.499 -10.983 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.799 -0.676 -11.028 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -1.108 1.630 -12.106 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -2.464 0.831 -12.877 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -2.803 3.201 -11.559 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -4.071 1.992 -11.574 1.00 0.00 H new ATOM 207 N ALA A 580 -0.666 1.172 -7.643 1.00 0.00 N ATOM 208 CA ALA A 580 0.510 1.531 -6.862 1.00 0.00 C ATOM 209 C ALA A 580 1.599 0.446 -6.943 1.00 0.00 C ATOM 210 O ALA A 580 1.290 -0.743 -7.077 1.00 0.00 O ATOM 211 CB ALA A 580 0.037 1.750 -5.421 1.00 0.00 C ATOM 0 H ALA A 580 -1.465 0.927 -7.058 1.00 0.00 H new ATOM 0 HA ALA A 580 0.968 2.438 -7.256 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.888 2.022 -4.796 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.701 2.552 -5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.413 0.832 -5.042 1.00 0.00 H new ATOM 217 N LYS A 581 2.872 0.839 -6.803 1.00 0.00 N ATOM 218 CA LYS A 581 4.019 -0.077 -6.726 1.00 0.00 C ATOM 219 C LYS A 581 3.886 -0.955 -5.483 1.00 0.00 C ATOM 220 O LYS A 581 4.040 -0.480 -4.355 1.00 0.00 O ATOM 221 CB LYS A 581 5.337 0.721 -6.726 1.00 0.00 C ATOM 222 CG LYS A 581 6.549 -0.197 -6.962 1.00 0.00 C ATOM 223 CD LYS A 581 7.885 0.562 -6.984 1.00 0.00 C ATOM 224 CE LYS A 581 7.996 1.508 -8.188 1.00 0.00 C ATOM 225 NZ LYS A 581 9.326 2.172 -8.245 1.00 0.00 N ATOM 0 H LYS A 581 3.139 1.821 -6.739 1.00 0.00 H new ATOM 0 HA LYS A 581 4.033 -0.728 -7.600 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.301 1.486 -7.502 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.451 1.239 -5.774 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.581 -0.955 -6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.421 -0.722 -7.909 1.00 0.00 H new ATOM 0 HD2 LYS A 581 7.990 1.135 -6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 581 8.707 -0.154 -7.010 1.00 0.00 H new ATOM 0 HE2 LYS A 581 7.829 0.947 -9.108 1.00 0.00 H new ATOM 0 HE3 LYS A 581 7.214 2.265 -8.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 9.364 2.803 -9.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 9.474 2.727 -7.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.071 1.451 -8.326 1.00 0.00 H new ATOM 239 N TYR A 582 3.567 -2.227 -5.696 1.00 0.00 N ATOM 240 CA TYR A 582 3.306 -3.190 -4.631 1.00 0.00 C ATOM 241 C TYR A 582 4.616 -3.770 -4.078 1.00 0.00 C ATOM 242 O TYR A 582 5.514 -4.137 -4.841 1.00 0.00 O ATOM 243 CB TYR A 582 2.384 -4.289 -5.175 1.00 0.00 C ATOM 244 CG TYR A 582 1.883 -5.311 -4.183 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.540 -4.952 -2.866 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.738 -6.641 -4.611 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.102 -5.935 -1.961 1.00 0.00 C ATOM 248 CE2 TYR A 582 1.278 -7.624 -3.714 1.00 0.00 C ATOM 249 CZ TYR A 582 0.961 -7.274 -2.384 1.00 0.00 C ATOM 250 OH TYR A 582 0.513 -8.227 -1.521 1.00 0.00 O ATOM 0 H TYR A 582 3.481 -2.626 -6.631 1.00 0.00 H new ATOM 0 HA TYR A 582 2.811 -2.691 -3.798 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.520 -3.810 -5.635 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.915 -4.817 -5.967 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.613 -3.922 -2.551 1.00 0.00 H new ATOM 0 HD2 TYR A 582 1.980 -6.910 -5.629 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.873 -5.665 -0.941 1.00 0.00 H new ATOM 0 HE2 TYR A 582 1.168 -8.646 -4.044 1.00 0.00 H new ATOM 0 HH TYR A 582 0.476 -9.092 -1.980 1.00 0.00 H new ATOM 260 N GLN A 583 4.722 -3.863 -2.752 1.00 0.00 N ATOM 261 CA GLN A 583 5.906 -4.331 -2.030 1.00 0.00 C ATOM 262 C GLN A 583 5.501 -5.441 -1.031 1.00 0.00 C ATOM 263 O GLN A 583 5.476 -5.206 0.182 1.00 0.00 O ATOM 264 CB GLN A 583 6.608 -3.135 -1.347 1.00 0.00 C ATOM 265 CG GLN A 583 6.741 -1.861 -2.212 1.00 0.00 C ATOM 266 CD GLN A 583 7.635 -0.785 -1.594 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.062 -0.835 -0.448 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.951 0.252 -2.338 1.00 0.00 N ATOM 0 H GLN A 583 3.957 -3.605 -2.128 1.00 0.00 H new ATOM 0 HA GLN A 583 6.625 -4.769 -2.723 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.058 -2.882 -0.441 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.605 -3.449 -1.038 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.141 -2.136 -3.188 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.749 -1.443 -2.381 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.607 0.316 -3.296 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.540 0.992 -1.957 1.00 0.00 H new ATOM 277 N PRO A 584 5.135 -6.651 -1.504 1.00 0.00 N ATOM 278 CA PRO A 584 4.628 -7.737 -0.652 1.00 0.00 C ATOM 279 C PRO A 584 5.644 -8.214 0.398 1.00 0.00 C ATOM 280 O PRO A 584 5.261 -8.611 1.498 1.00 0.00 O ATOM 281 CB PRO A 584 4.256 -8.871 -1.618 1.00 0.00 C ATOM 282 CG PRO A 584 5.093 -8.597 -2.865 1.00 0.00 C ATOM 283 CD PRO A 584 5.174 -7.075 -2.897 1.00 0.00 C ATOM 0 HA PRO A 584 3.777 -7.391 -0.066 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.486 -9.848 -1.192 1.00 0.00 H new ATOM 0 HB3 PRO A 584 3.190 -8.865 -1.846 1.00 0.00 H new ATOM 0 HG2 PRO A 584 6.081 -9.052 -2.796 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.621 -8.995 -3.763 1.00 0.00 H new ATOM 0 HD2 PRO A 584 6.091 -6.741 -3.383 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.343 -6.650 -3.459 1.00 0.00 H new ATOM 291 N HIS A 585 6.942 -8.104 0.098 1.00 0.00 N ATOM 292 CA HIS A 585 8.064 -8.382 1.005 1.00 0.00 C ATOM 293 C HIS A 585 8.207 -7.369 2.155 1.00 0.00 C ATOM 294 O HIS A 585 8.867 -7.665 3.155 1.00 0.00 O ATOM 295 CB HIS A 585 9.355 -8.452 0.170 1.00 0.00 C ATOM 296 CG HIS A 585 9.735 -7.173 -0.553 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.872 -6.354 -1.295 1.00 0.00 N ATOM 298 CD2 HIS A 585 11.000 -6.673 -0.650 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.642 -5.386 -1.819 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.922 -5.551 -1.446 1.00 0.00 N ATOM 0 H HIS A 585 7.255 -7.805 -0.826 1.00 0.00 H new ATOM 0 HA HIS A 585 7.864 -9.335 1.495 1.00 0.00 H new ATOM 0 HB2 HIS A 585 10.177 -8.735 0.827 1.00 0.00 H new ATOM 0 HB3 HIS A 585 9.248 -9.248 -0.567 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.890 -7.078 -0.192 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.283 -4.587 -2.451 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.703 -4.949 -1.707 1.00 0.00 H new ATOM 308 N LYS A 586 7.571 -6.194 2.037 1.00 0.00 N ATOM 309 CA LYS A 586 7.535 -5.110 3.040 1.00 0.00 C ATOM 310 C LYS A 586 6.115 -4.785 3.538 1.00 0.00 C ATOM 311 O LYS A 586 5.950 -3.850 4.326 1.00 0.00 O ATOM 312 CB LYS A 586 8.227 -3.863 2.454 1.00 0.00 C ATOM 313 CG LYS A 586 9.719 -4.101 2.175 1.00 0.00 C ATOM 314 CD LYS A 586 10.386 -2.828 1.639 1.00 0.00 C ATOM 315 CE LYS A 586 11.874 -3.038 1.318 1.00 0.00 C ATOM 316 NZ LYS A 586 12.702 -3.224 2.541 1.00 0.00 N ATOM 0 H LYS A 586 7.040 -5.959 1.199 1.00 0.00 H new ATOM 0 HA LYS A 586 8.074 -5.453 3.923 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.728 -3.575 1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.118 -3.030 3.148 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.218 -4.420 3.090 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.833 -4.908 1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 586 9.866 -2.500 0.739 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.285 -2.030 2.375 1.00 0.00 H new ATOM 0 HE2 LYS A 586 11.983 -3.910 0.673 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.246 -2.180 0.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.696 -3.362 2.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.622 -2.382 3.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.367 -4.059 3.063 1.00 0.00 H new ATOM 330 N LYS A 587 5.093 -5.514 3.060 1.00 0.00 N ATOM 331 CA LYS A 587 3.649 -5.236 3.245 1.00 0.00 C ATOM 332 C LYS A 587 3.288 -3.758 3.008 1.00 0.00 C ATOM 333 O LYS A 587 2.492 -3.158 3.733 1.00 0.00 O ATOM 334 CB LYS A 587 3.171 -5.805 4.599 1.00 0.00 C ATOM 335 CG LYS A 587 3.041 -7.339 4.594 1.00 0.00 C ATOM 336 CD LYS A 587 1.756 -7.795 3.878 1.00 0.00 C ATOM 337 CE LYS A 587 1.557 -9.312 3.755 1.00 0.00 C ATOM 338 NZ LYS A 587 1.694 -10.038 5.047 1.00 0.00 N ATOM 0 H LYS A 587 5.253 -6.355 2.506 1.00 0.00 H new ATOM 0 HA LYS A 587 3.091 -5.760 2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 587 3.871 -5.508 5.379 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.206 -5.365 4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 587 3.909 -7.777 4.100 1.00 0.00 H new ATOM 0 HG3 LYS A 587 3.038 -7.708 5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 587 0.900 -7.378 4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 587 1.750 -7.365 2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 587 0.568 -9.508 3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 587 2.284 -9.709 3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 1.548 -11.056 4.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 2.646 -9.881 5.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 0.984 -9.686 5.720 1.00 0.00 H new ATOM 352 N ARG A 588 3.893 -3.173 1.971 1.00 0.00 N ATOM 353 CA ARG A 588 3.859 -1.737 1.662 1.00 0.00 C ATOM 354 C ARG A 588 3.383 -1.496 0.229 1.00 0.00 C ATOM 355 O ARG A 588 3.572 -2.341 -0.646 1.00 0.00 O ATOM 356 CB ARG A 588 5.259 -1.168 1.950 1.00 0.00 C ATOM 357 CG ARG A 588 5.349 0.357 1.962 1.00 0.00 C ATOM 358 CD ARG A 588 6.749 0.768 2.422 1.00 0.00 C ATOM 359 NE ARG A 588 6.942 2.224 2.323 1.00 0.00 N ATOM 360 CZ ARG A 588 8.058 2.864 2.044 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.137 2.252 1.642 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.108 4.156 2.170 1.00 0.00 N ATOM 0 H ARG A 588 4.442 -3.705 1.296 1.00 0.00 H new ATOM 0 HA ARG A 588 3.137 -1.214 2.289 1.00 0.00 H new ATOM 0 HB2 ARG A 588 5.595 -1.544 2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 588 5.951 -1.551 1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.148 0.754 0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 588 4.595 0.774 2.630 1.00 0.00 H new ATOM 0 HD2 ARG A 588 6.903 0.448 3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.497 0.258 1.815 1.00 0.00 H new ATOM 0 HE ARG A 588 6.118 2.802 2.489 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.137 1.238 1.533 1.00 0.00 H new ATOM 0 HH12 ARG A 588 9.981 2.787 1.437 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.285 4.670 2.484 1.00 0.00 H new ATOM 0 HH22 ARG A 588 8.970 4.656 1.955 1.00 0.00 H new ATOM 376 N GLY A 589 2.758 -0.353 -0.018 1.00 0.00 N ATOM 377 CA GLY A 589 2.368 0.091 -1.354 1.00 0.00 C ATOM 378 C GLY A 589 2.655 1.583 -1.525 1.00 0.00 C ATOM 379 O GLY A 589 2.316 2.379 -0.645 1.00 0.00 O ATOM 0 H GLY A 589 2.502 0.306 0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.912 -0.479 -2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.307 -0.102 -1.513 1.00 0.00 H new ATOM 383 N LEU A 590 3.311 1.952 -2.632 1.00 0.00 N ATOM 384 CA LEU A 590 3.652 3.343 -2.963 1.00 0.00 C ATOM 385 C LEU A 590 2.953 3.802 -4.242 1.00 0.00 C ATOM 386 O LEU A 590 3.104 3.172 -5.289 1.00 0.00 O ATOM 387 CB LEU A 590 5.173 3.534 -3.094 1.00 0.00 C ATOM 388 CG LEU A 590 5.976 3.378 -1.793 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.429 3.793 -2.034 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.402 4.238 -0.670 1.00 0.00 C ATOM 0 H LEU A 590 3.625 1.283 -3.335 1.00 0.00 H new ATOM 0 HA LEU A 590 3.298 3.961 -2.138 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.550 2.815 -3.821 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.363 4.528 -3.500 1.00 0.00 H new ATOM 0 HG LEU A 590 5.919 2.332 -1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 590 7.997 3.682 -1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.865 3.160 -2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.461 4.834 -2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 590 5.996 4.101 0.233 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.428 5.287 -0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.371 3.941 -0.475 1.00 0.00 H new ATOM 402 N CYS A 591 2.213 4.908 -4.166 1.00 0.00 N ATOM 403 CA CYS A 591 1.416 5.405 -5.281 1.00 0.00 C ATOM 404 C CYS A 591 2.266 5.722 -6.529 1.00 0.00 C ATOM 405 O CYS A 591 3.371 6.272 -6.449 1.00 0.00 O ATOM 406 CB CYS A 591 0.615 6.621 -4.827 1.00 0.00 C ATOM 407 SG CYS A 591 -0.581 7.003 -6.120 1.00 0.00 S ATOM 0 H CYS A 591 2.151 5.484 -3.326 1.00 0.00 H new ATOM 0 HA CYS A 591 0.731 4.613 -5.584 1.00 0.00 H new ATOM 0 HB2 CYS A 591 0.107 6.414 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 591 1.275 7.471 -4.653 1.00 0.00 H new ATOM 0 HG CYS A 591 -1.321 8.004 -5.745 1.00 0.00 H new ATOM 412 N SER A 592 1.703 5.390 -7.690 1.00 0.00 N ATOM 413 CA SER A 592 2.290 5.612 -9.015 1.00 0.00 C ATOM 414 C SER A 592 1.947 6.992 -9.607 1.00 0.00 C ATOM 415 O SER A 592 2.515 7.377 -10.633 1.00 0.00 O ATOM 416 CB SER A 592 1.850 4.478 -9.949 1.00 0.00 C ATOM 417 OG SER A 592 2.324 3.236 -9.455 1.00 0.00 O ATOM 0 H SER A 592 0.788 4.941 -7.737 1.00 0.00 H new ATOM 0 HA SER A 592 3.375 5.606 -8.908 1.00 0.00 H new ATOM 0 HB2 SER A 592 0.763 4.458 -10.025 1.00 0.00 H new ATOM 0 HB3 SER A 592 2.236 4.651 -10.953 1.00 0.00 H new ATOM 0 HG SER A 592 1.611 2.566 -9.516 1.00 0.00 H new ATOM 423 N ARG A 593 1.048 7.759 -8.968 1.00 0.00 N ATOM 424 CA ARG A 593 0.667 9.129 -9.343 1.00 0.00 C ATOM 425 C ARG A 593 1.550 10.145 -8.611 1.00 0.00 C ATOM 426 O ARG A 593 1.523 10.224 -7.384 1.00 0.00 O ATOM 427 CB ARG A 593 -0.834 9.290 -9.043 1.00 0.00 C ATOM 428 CG ARG A 593 -1.374 10.700 -9.326 1.00 0.00 C ATOM 429 CD ARG A 593 -2.888 10.844 -9.082 1.00 0.00 C ATOM 430 NE ARG A 593 -3.672 9.734 -9.656 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.155 9.618 -10.878 1.00 0.00 C ATOM 432 NH1 ARG A 593 -4.117 10.592 -11.744 1.00 0.00 N ATOM 433 NH2 ARG A 593 -4.683 8.492 -11.255 1.00 0.00 N ATOM 0 H ARG A 593 0.547 7.427 -8.143 1.00 0.00 H new ATOM 0 HA ARG A 593 0.827 9.317 -10.405 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.394 8.570 -9.640 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.014 9.045 -7.996 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -0.844 11.415 -8.697 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -1.155 10.962 -10.361 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.074 10.897 -8.009 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.232 11.785 -9.512 1.00 0.00 H new ATOM 0 HE ARG A 593 -3.866 8.955 -9.026 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -3.702 11.487 -11.487 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -4.503 10.459 -12.679 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -4.722 7.705 -10.607 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.058 8.395 -12.198 1.00 0.00 H new ATOM 447 N LEU A 594 2.298 10.960 -9.359 1.00 0.00 N ATOM 448 CA LEU A 594 3.304 11.883 -8.803 1.00 0.00 C ATOM 449 C LEU A 594 2.698 13.031 -7.969 1.00 0.00 C ATOM 450 O LEU A 594 3.331 13.504 -7.023 1.00 0.00 O ATOM 451 CB LEU A 594 4.176 12.441 -9.946 1.00 0.00 C ATOM 452 CG LEU A 594 4.966 11.390 -10.754 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.772 12.089 -11.850 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.937 10.584 -9.889 1.00 0.00 C ATOM 0 H LEU A 594 2.226 11.002 -10.376 1.00 0.00 H new ATOM 0 HA LEU A 594 3.916 11.307 -8.109 1.00 0.00 H new ATOM 0 HB2 LEU A 594 3.534 12.994 -10.632 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.883 13.156 -9.524 1.00 0.00 H new ATOM 0 HG LEU A 594 4.233 10.701 -11.174 1.00 0.00 H new ATOM 0 HD11 LEU A 594 6.330 11.347 -12.421 1.00 0.00 H new ATOM 0 HD12 LEU A 594 5.094 12.624 -12.515 1.00 0.00 H new ATOM 0 HD13 LEU A 594 6.467 12.795 -11.396 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.464 9.861 -10.511 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.658 11.258 -9.426 1.00 0.00 H new ATOM 0 HD23 LEU A 594 5.382 10.058 -9.112 1.00 0.00 H new ATOM 466 N ALA A 595 1.466 13.450 -8.279 1.00 0.00 N ATOM 467 CA ALA A 595 0.719 14.454 -7.509 1.00 0.00 C ATOM 468 C ALA A 595 0.128 13.910 -6.185 1.00 0.00 C ATOM 469 O ALA A 595 -0.221 14.693 -5.296 1.00 0.00 O ATOM 470 CB ALA A 595 -0.378 15.021 -8.421 1.00 0.00 C ATOM 0 H ALA A 595 0.951 13.096 -9.085 1.00 0.00 H new ATOM 0 HA ALA A 595 1.411 15.237 -7.199 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -0.952 15.771 -7.877 1.00 0.00 H new ATOM 0 HB2 ALA A 595 0.079 15.479 -9.298 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.041 14.216 -8.737 1.00 0.00 H new ATOM 476 N CYS A 596 0.020 12.582 -6.056 1.00 0.00 N ATOM 477 CA CYS A 596 -0.542 11.862 -4.911 1.00 0.00 C ATOM 478 C CYS A 596 0.571 11.353 -3.972 1.00 0.00 C ATOM 479 O CYS A 596 0.674 11.800 -2.825 1.00 0.00 O ATOM 480 CB CYS A 596 -1.401 10.753 -5.522 1.00 0.00 C ATOM 481 SG CYS A 596 -2.174 9.621 -4.316 1.00 0.00 S ATOM 0 H CYS A 596 0.340 11.948 -6.788 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.153 12.495 -4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.187 11.212 -6.122 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -0.782 10.168 -6.202 1.00 0.00 H new ATOM 0 HG CYS A 596 -2.949 8.785 -4.941 1.00 0.00 H new ATOM 486 N GLY A 597 1.450 10.485 -4.492 1.00 0.00 N ATOM 487 CA GLY A 597 2.692 10.043 -3.840 1.00 0.00 C ATOM 488 C GLY A 597 2.498 9.484 -2.421 1.00 0.00 C ATOM 489 O GLY A 597 3.168 9.927 -1.484 1.00 0.00 O ATOM 0 H GLY A 597 1.312 10.057 -5.408 1.00 0.00 H new ATOM 0 HA2 GLY A 597 3.160 9.277 -4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.384 10.884 -3.795 1.00 0.00 H new ATOM 493 N PHE A 598 1.552 8.556 -2.248 1.00 0.00 N ATOM 494 CA PHE A 598 1.083 8.065 -0.952 1.00 0.00 C ATOM 495 C PHE A 598 1.775 6.758 -0.547 1.00 0.00 C ATOM 496 O PHE A 598 2.234 6.000 -1.402 1.00 0.00 O ATOM 497 CB PHE A 598 -0.453 7.954 -0.953 1.00 0.00 C ATOM 498 CG PHE A 598 -1.040 7.720 0.433 1.00 0.00 C ATOM 499 CD1 PHE A 598 -0.814 8.645 1.475 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.798 6.567 0.693 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.359 8.426 2.757 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.355 6.361 1.970 1.00 0.00 C ATOM 503 CZ PHE A 598 -2.156 7.292 2.994 1.00 0.00 C ATOM 0 H PHE A 598 1.077 8.112 -3.034 1.00 0.00 H new ATOM 0 HA PHE A 598 1.360 8.789 -0.186 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -0.876 8.868 -1.370 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.751 7.136 -1.609 1.00 0.00 H new ATOM 0 HD1 PHE A 598 -0.219 9.527 1.289 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.954 5.837 -0.087 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -1.165 9.127 3.555 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.942 5.475 2.160 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.612 7.141 3.961 1.00 0.00 H new ATOM 513 N ASP A 599 1.846 6.505 0.760 1.00 0.00 N ATOM 514 CA ASP A 599 2.574 5.391 1.372 1.00 0.00 C ATOM 515 C ASP A 599 1.651 4.642 2.342 1.00 0.00 C ATOM 516 O ASP A 599 1.333 5.151 3.423 1.00 0.00 O ATOM 517 CB ASP A 599 3.827 5.966 2.056 1.00 0.00 C ATOM 518 CG ASP A 599 4.771 4.916 2.656 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.533 3.696 2.531 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.822 5.318 3.209 1.00 0.00 O ATOM 0 H ASP A 599 1.379 7.094 1.450 1.00 0.00 H new ATOM 0 HA ASP A 599 2.895 4.662 0.628 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.381 6.559 1.328 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.512 6.646 2.848 1.00 0.00 H new ATOM 525 N PHE A 600 1.181 3.458 1.937 1.00 0.00 N ATOM 526 CA PHE A 600 0.117 2.728 2.627 1.00 0.00 C ATOM 527 C PHE A 600 0.455 1.281 3.006 1.00 0.00 C ATOM 528 O PHE A 600 1.280 0.609 2.378 1.00 0.00 O ATOM 529 CB PHE A 600 -1.176 2.815 1.807 1.00 0.00 C ATOM 530 CG PHE A 600 -1.174 2.125 0.456 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.795 2.831 -0.701 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.631 0.798 0.345 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.887 2.215 -1.963 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.725 0.183 -0.914 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.360 0.894 -2.070 1.00 0.00 C ATOM 0 H PHE A 600 1.534 2.975 1.111 1.00 0.00 H new ATOM 0 HA PHE A 600 -0.016 3.220 3.590 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -1.986 2.394 2.403 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.410 3.868 1.651 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.434 3.846 -0.620 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -1.911 0.250 1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.594 2.757 -2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.077 -0.835 -0.994 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.442 0.427 -3.040 1.00 0.00 H new ATOM 545 N CYS A 601 -0.235 0.809 4.047 1.00 0.00 N ATOM 546 CA CYS A 601 -0.276 -0.577 4.491 1.00 0.00 C ATOM 547 C CYS A 601 -1.200 -1.395 3.576 1.00 0.00 C ATOM 548 O CYS A 601 -2.370 -1.050 3.377 1.00 0.00 O ATOM 549 CB CYS A 601 -0.773 -0.565 5.936 1.00 0.00 C ATOM 550 SG CYS A 601 -0.963 -2.273 6.567 1.00 0.00 S ATOM 0 H CYS A 601 -0.808 1.419 4.630 1.00 0.00 H new ATOM 0 HA CYS A 601 0.707 -1.045 4.442 1.00 0.00 H new ATOM 0 HB2 CYS A 601 -0.071 -0.016 6.563 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.728 -0.042 5.993 1.00 0.00 H new ATOM 0 HG CYS A 601 -0.887 -2.267 7.865 1.00 0.00 H new ATOM 555 N VAL A 602 -0.691 -2.496 3.025 1.00 0.00 N ATOM 556 CA VAL A 602 -1.419 -3.312 2.031 1.00 0.00 C ATOM 557 C VAL A 602 -2.441 -4.275 2.652 1.00 0.00 C ATOM 558 O VAL A 602 -3.175 -4.940 1.920 1.00 0.00 O ATOM 559 CB VAL A 602 -0.452 -4.039 1.081 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.449 -3.028 0.364 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.391 -5.097 1.803 1.00 0.00 C ATOM 0 H VAL A 602 0.237 -2.855 3.249 1.00 0.00 H new ATOM 0 HA VAL A 602 -2.005 -2.608 1.440 1.00 0.00 H new ATOM 0 HB VAL A 602 -1.057 -4.565 0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.128 -3.556 -0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 602 -0.166 -2.338 -0.214 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.027 -2.469 1.100 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.057 -5.581 1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 602 0.982 -4.620 2.585 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.266 -5.843 2.250 1.00 0.00 H new ATOM 571 N LEU A 603 -2.508 -4.342 3.988 1.00 0.00 N ATOM 572 CA LEU A 603 -3.457 -5.181 4.731 1.00 0.00 C ATOM 573 C LEU A 603 -4.732 -4.420 5.154 1.00 0.00 C ATOM 574 O LEU A 603 -5.809 -5.020 5.170 1.00 0.00 O ATOM 575 CB LEU A 603 -2.761 -5.763 5.972 1.00 0.00 C ATOM 576 CG LEU A 603 -1.583 -6.705 5.682 1.00 0.00 C ATOM 577 CD1 LEU A 603 -0.954 -7.166 6.996 1.00 0.00 C ATOM 578 CD2 LEU A 603 -2.013 -7.948 4.893 1.00 0.00 C ATOM 0 H LEU A 603 -1.891 -3.803 4.595 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.775 -5.980 4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -2.402 -4.938 6.588 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -3.500 -6.304 6.563 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.868 -6.144 5.081 1.00 0.00 H new ATOM 0 HD11 LEU A 603 -0.119 -7.834 6.785 1.00 0.00 H new ATOM 0 HD12 LEU A 603 -0.594 -6.300 7.551 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -1.699 -7.694 7.591 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -1.145 -8.583 4.713 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -2.756 -8.503 5.465 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.444 -7.643 3.939 1.00 0.00 H new ATOM 590 N CYS A 604 -4.618 -3.123 5.485 1.00 0.00 N ATOM 591 CA CYS A 604 -5.716 -2.287 6.008 1.00 0.00 C ATOM 592 C CYS A 604 -5.983 -0.974 5.235 1.00 0.00 C ATOM 593 O CYS A 604 -6.938 -0.255 5.547 1.00 0.00 O ATOM 594 CB CYS A 604 -5.535 -2.070 7.520 1.00 0.00 C ATOM 595 SG CYS A 604 -4.030 -1.157 7.973 1.00 0.00 S ATOM 0 H CYS A 604 -3.739 -2.613 5.395 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.633 -2.851 5.836 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -6.401 -1.531 7.904 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.519 -3.041 8.015 1.00 0.00 H new ATOM 0 HG CYS A 604 -3.001 -1.703 7.396 1.00 0.00 H new ATOM 600 N LEU A 605 -5.189 -0.685 4.195 1.00 0.00 N ATOM 601 CA LEU A 605 -5.336 0.462 3.282 1.00 0.00 C ATOM 602 C LEU A 605 -5.343 1.839 3.984 1.00 0.00 C ATOM 603 O LEU A 605 -5.942 2.803 3.499 1.00 0.00 O ATOM 604 CB LEU A 605 -6.515 0.223 2.309 1.00 0.00 C ATOM 605 CG LEU A 605 -6.278 -0.889 1.270 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.553 -1.105 0.452 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.152 -0.531 0.296 1.00 0.00 C ATOM 0 H LEU A 605 -4.389 -1.270 3.954 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.431 0.519 2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.403 -0.025 2.890 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.728 1.153 1.783 1.00 0.00 H new ATOM 0 HG LEU A 605 -6.000 -1.789 1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.385 -1.892 -0.283 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.366 -1.397 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.817 -0.180 -0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -5.018 -1.342 -0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.409 0.384 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.226 -0.380 0.850 1.00 0.00 H new ATOM 619 N CYS A 606 -4.635 1.941 5.110 1.00 0.00 N ATOM 620 CA CYS A 606 -4.346 3.195 5.815 1.00 0.00 C ATOM 621 C CYS A 606 -2.879 3.603 5.603 1.00 0.00 C ATOM 622 O CYS A 606 -2.090 2.842 5.036 1.00 0.00 O ATOM 623 CB CYS A 606 -4.698 3.021 7.303 1.00 0.00 C ATOM 624 SG CYS A 606 -6.474 2.680 7.502 1.00 0.00 S ATOM 0 H CYS A 606 -4.233 1.126 5.573 1.00 0.00 H new ATOM 0 HA CYS A 606 -4.955 4.005 5.413 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -4.115 2.204 7.728 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -4.431 3.923 7.854 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.790 1.615 6.826 1.00 0.00 H new ATOM 630 N ALA A 607 -2.499 4.795 6.072 1.00 0.00 N ATOM 631 CA ALA A 607 -1.110 5.257 6.040 1.00 0.00 C ATOM 632 C ALA A 607 -0.171 4.223 6.696 1.00 0.00 C ATOM 633 O ALA A 607 -0.484 3.664 7.754 1.00 0.00 O ATOM 634 CB ALA A 607 -1.013 6.626 6.723 1.00 0.00 C ATOM 0 H ALA A 607 -3.147 5.466 6.485 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.789 5.364 5.004 1.00 0.00 H new ATOM 0 HB1 ALA A 607 0.021 6.972 6.700 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.646 7.341 6.197 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -1.344 6.541 7.758 1.00 0.00 H new ATOM 640 N TYR A 608 0.962 3.945 6.049 1.00 0.00 N ATOM 641 CA TYR A 608 1.861 2.847 6.408 1.00 0.00 C ATOM 642 C TYR A 608 2.368 2.946 7.855 1.00 0.00 C ATOM 643 O TYR A 608 2.868 3.991 8.283 1.00 0.00 O ATOM 644 CB TYR A 608 3.022 2.822 5.414 1.00 0.00 C ATOM 645 CG TYR A 608 4.001 1.683 5.612 1.00 0.00 C ATOM 646 CD1 TYR A 608 3.622 0.371 5.269 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.308 1.946 6.068 1.00 0.00 C ATOM 648 CE1 TYR A 608 4.574 -0.663 5.300 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.261 0.912 6.102 1.00 0.00 C ATOM 650 CZ TYR A 608 5.905 -0.383 5.670 1.00 0.00 C ATOM 651 OH TYR A 608 6.868 -1.322 5.490 1.00 0.00 O ATOM 0 H TYR A 608 1.286 4.486 5.247 1.00 0.00 H new ATOM 0 HA TYR A 608 1.304 1.912 6.354 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.616 2.763 4.404 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.564 3.765 5.485 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.602 0.160 4.983 1.00 0.00 H new ATOM 0 HD2 TYR A 608 5.578 2.941 6.391 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.286 -1.671 5.041 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.262 1.109 6.458 1.00 0.00 H new ATOM 0 HH TYR A 608 6.470 -2.127 5.098 1.00 0.00 H new ATOM 661 N HIS A 609 2.239 1.843 8.602 1.00 0.00 N ATOM 662 CA HIS A 609 2.486 1.785 10.049 1.00 0.00 C ATOM 663 C HIS A 609 3.591 0.791 10.464 1.00 0.00 C ATOM 664 O HIS A 609 3.698 0.418 11.635 1.00 0.00 O ATOM 665 CB HIS A 609 1.146 1.607 10.786 1.00 0.00 C ATOM 666 CG HIS A 609 0.399 0.340 10.447 1.00 0.00 C ATOM 667 ND1 HIS A 609 0.722 -0.927 10.864 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.751 0.238 9.708 1.00 0.00 C ATOM 669 CE1 HIS A 609 -0.205 -1.775 10.407 1.00 0.00 C ATOM 670 NE2 HIS A 609 -1.132 -1.118 9.670 1.00 0.00 N ATOM 0 H HIS A 609 1.954 0.946 8.209 1.00 0.00 H new ATOM 0 HA HIS A 609 2.912 2.738 10.363 1.00 0.00 H new ATOM 0 HB2 HIS A 609 1.333 1.625 11.860 1.00 0.00 H new ATOM 0 HB3 HIS A 609 0.507 2.460 10.559 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -1.275 1.056 9.236 1.00 0.00 H new ATOM 0 HE1 HIS A 609 -0.213 -2.838 10.599 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -1.936 -1.520 9.189 1.00 0.00 H new