USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 305 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 9 LYS NZ :NH3+ 175:sc= 0.902 (180deg=-0.128) USER MOD Set 1.2: A 12 GLN : amide:sc= 1.05 K(o=1.9,f=-14!) USER MOD Single : A 1 CYS N :NH3+ 165:sc= 0.0531 (180deg=-0.126) USER MOD Single : A 14 MET CE :methyl 166:sc=-0.00963 (180deg=-0.187) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc=-0.000984 X(o=-0.00098,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0175 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.968 -0.798 -4.601 1.00 0.00 N ATOM 2 CA CYS A 1 -13.082 0.485 -3.855 1.00 0.00 C ATOM 3 C CYS A 1 -12.598 0.340 -2.412 1.00 0.00 C ATOM 4 O CYS A 1 -12.877 1.198 -1.575 1.00 0.00 O ATOM 5 CB CYS A 1 -14.549 0.932 -3.855 1.00 0.00 C ATOM 6 SG CYS A 1 -15.278 1.175 -5.510 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.527 -0.742 -5.476 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.971 -0.974 -4.838 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.326 -1.576 -4.011 1.00 0.00 H new ATOM 0 HA CYS A 1 -12.454 1.227 -4.348 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -15.140 0.189 -3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -14.629 1.865 -3.298 1.00 0.00 H new ATOM 13 N TRP A 2 -11.876 -0.742 -2.119 1.00 0.00 N ATOM 14 CA TRP A 2 -11.379 -0.966 -0.763 1.00 0.00 C ATOM 15 C TRP A 2 -10.255 -1.999 -0.729 1.00 0.00 C ATOM 16 O TRP A 2 -10.162 -2.794 0.204 1.00 0.00 O ATOM 17 CB TRP A 2 -12.515 -1.406 0.162 1.00 0.00 C ATOM 18 CG TRP A 2 -13.628 -2.119 -0.543 1.00 0.00 C ATOM 19 CD1 TRP A 2 -13.540 -3.265 -1.281 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.001 -1.724 -0.576 1.00 0.00 C ATOM 21 NE1 TRP A 2 -14.780 -3.608 -1.765 1.00 0.00 N ATOM 22 CE2 TRP A 2 -15.693 -2.677 -1.343 1.00 0.00 C ATOM 23 CE3 TRP A 2 -15.711 -0.658 -0.019 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -17.062 -2.589 -1.580 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -17.069 -0.572 -0.252 1.00 0.00 C ATOM 26 CH2 TRP A 2 -17.733 -1.534 -1.023 1.00 0.00 C ATOM 0 H TRP A 2 -11.626 -1.467 -2.792 1.00 0.00 H new ATOM 0 HA TRP A 2 -10.974 -0.017 -0.411 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.109 -2.059 0.934 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.920 -0.529 0.667 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.630 -3.820 -1.458 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.987 -4.422 -2.344 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.207 0.085 0.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.575 -3.325 -2.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -17.629 0.251 0.167 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -18.797 -1.442 -1.182 1.00 0.00 H new ATOM 37 N LEU A 3 -9.392 -1.968 -1.733 1.00 0.00 N ATOM 38 CA LEU A 3 -8.263 -2.893 -1.788 1.00 0.00 C ATOM 39 C LEU A 3 -7.057 -2.311 -1.046 1.00 0.00 C ATOM 40 O LEU A 3 -5.986 -2.920 -1.011 1.00 0.00 O ATOM 41 CB LEU A 3 -7.878 -3.249 -3.235 1.00 0.00 C ATOM 42 CG LEU A 3 -8.573 -2.445 -4.339 1.00 0.00 C ATOM 43 CD1 LEU A 3 -7.707 -2.406 -5.589 1.00 0.00 C ATOM 44 CD2 LEU A 3 -9.938 -3.041 -4.652 1.00 0.00 C ATOM 0 H LEU A 3 -9.448 -1.318 -2.517 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.575 -3.814 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.801 -3.120 -3.344 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.091 -4.306 -3.396 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.717 -1.424 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.213 -1.832 -6.365 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.752 -1.936 -5.355 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.535 -3.422 -5.944 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.418 -2.458 -5.438 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.817 -4.071 -4.987 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.558 -3.021 -3.756 1.00 0.00 H new ATOM 56 N CYS A 4 -7.236 -1.117 -0.476 1.00 0.00 N ATOM 57 CA CYS A 4 -6.171 -0.421 0.248 1.00 0.00 C ATOM 58 C CYS A 4 -5.291 -1.361 1.060 1.00 0.00 C ATOM 59 O CYS A 4 -4.210 -1.755 0.628 1.00 0.00 O ATOM 60 CB CYS A 4 -6.798 0.583 1.207 1.00 0.00 C ATOM 61 SG CYS A 4 -6.677 2.285 0.649 1.00 0.00 S ATOM 0 H CYS A 4 -8.119 -0.608 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.543 0.064 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.849 0.330 1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.315 0.494 2.180 1.00 0.00 H new ATOM 66 N ARG A 5 -5.760 -1.704 2.249 1.00 0.00 N ATOM 67 CA ARG A 5 -5.020 -2.589 3.147 1.00 0.00 C ATOM 68 C ARG A 5 -4.127 -3.587 2.390 1.00 0.00 C ATOM 69 O ARG A 5 -2.913 -3.657 2.626 1.00 0.00 O ATOM 70 CB ARG A 5 -5.985 -3.362 4.056 1.00 0.00 C ATOM 71 CG ARG A 5 -7.340 -3.673 3.427 1.00 0.00 C ATOM 72 CD ARG A 5 -7.471 -5.128 2.998 1.00 0.00 C ATOM 73 NE ARG A 5 -8.540 -5.277 2.010 1.00 0.00 N ATOM 74 CZ ARG A 5 -8.812 -6.394 1.341 1.00 0.00 C ATOM 75 NH1 ARG A 5 -8.138 -7.513 1.574 1.00 0.00 N ATOM 76 NH2 ARG A 5 -9.778 -6.386 0.431 1.00 0.00 N ATOM 0 H ARG A 5 -6.654 -1.383 2.620 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.372 -1.950 3.747 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.513 -4.299 4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.146 -2.785 4.967 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.129 -3.437 4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.490 -3.029 2.561 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.528 -5.475 2.577 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.681 -5.752 3.867 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.122 -4.461 1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.398 -7.526 2.276 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.360 -8.360 1.051 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.302 -5.530 0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.996 -7.236 -0.089 1.00 0.00 H new ATOM 90 N ALA A 6 -4.725 -4.356 1.484 1.00 0.00 N ATOM 91 CA ALA A 6 -3.968 -5.350 0.719 1.00 0.00 C ATOM 92 C ALA A 6 -3.159 -4.722 -0.416 1.00 0.00 C ATOM 93 O ALA A 6 -2.464 -5.417 -1.156 1.00 0.00 O ATOM 94 CB ALA A 6 -4.908 -6.403 0.153 1.00 0.00 C ATOM 0 H ALA A 6 -5.719 -4.314 1.261 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.262 -5.812 1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.334 -7.136 -0.414 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.429 -6.902 0.970 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.636 -5.926 -0.504 1.00 0.00 H new ATOM 100 N LEU A 7 -3.253 -3.409 -0.554 1.00 0.00 N ATOM 101 CA LEU A 7 -2.551 -2.697 -1.603 1.00 0.00 C ATOM 102 C LEU A 7 -1.093 -2.520 -1.244 1.00 0.00 C ATOM 103 O LEU A 7 -0.208 -2.927 -1.993 1.00 0.00 O ATOM 104 CB LEU A 7 -3.223 -1.324 -1.884 1.00 0.00 C ATOM 105 CG LEU A 7 -2.520 -0.066 -1.334 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.749 1.129 -2.252 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.975 0.243 0.088 1.00 0.00 C ATOM 0 H LEU A 7 -3.814 -2.813 0.054 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.607 -3.292 -2.515 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.320 -1.211 -2.964 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.233 -1.353 -1.474 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.449 -0.269 -1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.244 2.004 -1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.350 0.909 -3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.818 1.330 -2.328 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.462 1.135 0.448 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.051 0.415 0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.737 -0.600 0.737 1.00 0.00 H new ATOM 119 N ILE A 8 -0.844 -1.893 -0.102 1.00 0.00 N ATOM 120 CA ILE A 8 0.525 -1.650 0.308 1.00 0.00 C ATOM 121 C ILE A 8 1.124 -2.826 1.044 1.00 0.00 C ATOM 122 O ILE A 8 2.341 -2.932 1.149 1.00 0.00 O ATOM 123 CB ILE A 8 0.701 -0.363 1.145 1.00 0.00 C ATOM 124 CG1 ILE A 8 0.019 -0.497 2.513 1.00 0.00 C ATOM 125 CG2 ILE A 8 0.189 0.859 0.383 1.00 0.00 C ATOM 126 CD1 ILE A 8 0.611 0.419 3.564 1.00 0.00 C ATOM 0 H ILE A 8 -1.557 -1.551 0.542 1.00 0.00 H new ATOM 0 HA ILE A 8 1.069 -1.508 -0.626 1.00 0.00 H new ATOM 0 HB ILE A 8 1.767 -0.219 1.322 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.043 -0.278 2.406 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.099 -1.530 2.853 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.324 1.752 0.994 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.747 0.968 -0.547 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.870 0.730 0.158 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.086 0.277 4.508 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.667 0.185 3.697 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.507 1.456 3.244 1.00 0.00 H new ATOM 138 N LYS A 9 0.295 -3.722 1.547 1.00 0.00 N ATOM 139 CA LYS A 9 0.832 -4.872 2.241 1.00 0.00 C ATOM 140 C LYS A 9 1.255 -5.929 1.258 1.00 0.00 C ATOM 141 O LYS A 9 2.370 -6.451 1.327 1.00 0.00 O ATOM 142 CB LYS A 9 -0.167 -5.435 3.216 1.00 0.00 C ATOM 143 CG LYS A 9 0.502 -6.053 4.428 1.00 0.00 C ATOM 144 CD LYS A 9 0.415 -5.147 5.645 1.00 0.00 C ATOM 145 CE LYS A 9 0.864 -3.713 5.337 1.00 0.00 C ATOM 146 NZ LYS A 9 2.279 -3.477 5.743 1.00 0.00 N ATOM 0 H LYS A 9 -0.722 -3.678 1.490 1.00 0.00 H new ATOM 0 HA LYS A 9 1.706 -4.545 2.804 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.842 -4.643 3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.776 -6.188 2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.032 -7.010 4.654 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.548 -6.257 4.201 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.611 -5.133 6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.034 -5.555 6.444 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.755 -3.519 4.270 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.214 -3.009 5.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.572 -2.525 5.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.361 -3.554 6.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.892 -4.186 5.293 1.00 0.00 H new ATOM 160 N ARG A 10 0.376 -6.222 0.324 1.00 0.00 N ATOM 161 CA ARG A 10 0.690 -7.196 -0.691 1.00 0.00 C ATOM 162 C ARG A 10 1.805 -6.645 -1.543 1.00 0.00 C ATOM 163 O ARG A 10 2.633 -7.381 -2.073 1.00 0.00 O ATOM 164 CB ARG A 10 -0.537 -7.517 -1.538 1.00 0.00 C ATOM 165 CG ARG A 10 -1.759 -7.838 -0.705 1.00 0.00 C ATOM 166 CD ARG A 10 -1.688 -9.221 -0.091 1.00 0.00 C ATOM 167 NE ARG A 10 -0.328 -9.757 -0.055 1.00 0.00 N ATOM 168 CZ ARG A 10 0.194 -10.553 -0.984 1.00 0.00 C ATOM 169 NH1 ARG A 10 -0.537 -10.978 -2.007 1.00 0.00 N ATOM 170 NH2 ARG A 10 1.459 -10.939 -0.883 1.00 0.00 N ATOM 0 H ARG A 10 -0.551 -5.803 0.249 1.00 0.00 H new ATOM 0 HA ARG A 10 1.007 -8.128 -0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.757 -6.668 -2.186 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.313 -8.364 -2.187 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.862 -7.096 0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.650 -7.765 -1.328 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.086 -9.184 0.923 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.326 -9.899 -0.659 1.00 0.00 H new ATOM 0 HE ARG A 10 0.261 -9.503 0.738 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.513 -10.694 -2.089 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.122 -11.588 -2.711 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.027 -10.625 -0.096 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.864 -11.549 -1.593 1.00 0.00 H new ATOM 184 N ILE A 11 1.833 -5.325 -1.631 1.00 0.00 N ATOM 185 CA ILE A 11 2.858 -4.645 -2.378 1.00 0.00 C ATOM 186 C ILE A 11 4.152 -4.606 -1.572 1.00 0.00 C ATOM 187 O ILE A 11 5.240 -4.727 -2.134 1.00 0.00 O ATOM 188 CB ILE A 11 2.451 -3.204 -2.736 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.144 -3.094 -4.236 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.546 -2.223 -2.323 1.00 0.00 C ATOM 191 CD1 ILE A 11 0.815 -2.431 -4.530 1.00 0.00 C ATOM 0 H ILE A 11 1.151 -4.708 -1.190 1.00 0.00 H new ATOM 0 HA ILE A 11 3.004 -5.201 -3.304 1.00 0.00 H new ATOM 0 HB ILE A 11 1.545 -2.947 -2.186 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.939 -2.528 -4.722 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.149 -4.092 -4.675 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.243 -1.209 -2.583 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.707 -2.289 -1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.471 -2.470 -2.844 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.662 -2.386 -5.608 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.011 -3.008 -4.073 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.814 -1.421 -4.121 1.00 0.00 H new ATOM 203 N GLN A 12 4.041 -4.428 -0.247 1.00 0.00 N ATOM 204 CA GLN A 12 5.238 -4.375 0.577 1.00 0.00 C ATOM 205 C GLN A 12 5.755 -5.776 0.840 1.00 0.00 C ATOM 206 O GLN A 12 6.880 -5.955 1.302 1.00 0.00 O ATOM 207 CB GLN A 12 4.984 -3.629 1.892 1.00 0.00 C ATOM 208 CG GLN A 12 4.255 -4.444 2.943 1.00 0.00 C ATOM 209 CD GLN A 12 5.110 -4.707 4.166 1.00 0.00 C ATOM 210 OE1 GLN A 12 4.665 -4.520 5.300 1.00 0.00 O ATOM 211 NE2 GLN A 12 6.344 -5.145 3.944 1.00 0.00 N ATOM 0 H GLN A 12 3.160 -4.322 0.256 1.00 0.00 H new ATOM 0 HA GLN A 12 5.999 -3.818 0.031 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.940 -3.303 2.301 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.405 -2.730 1.680 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.349 -3.918 3.243 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.943 -5.394 2.510 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.671 -5.286 2.988 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.965 -5.341 4.729 1.00 0.00 H new ATOM 220 N ALA A 13 4.933 -6.770 0.524 1.00 0.00 N ATOM 221 CA ALA A 13 5.324 -8.147 0.711 1.00 0.00 C ATOM 222 C ALA A 13 6.015 -8.664 -0.538 1.00 0.00 C ATOM 223 O ALA A 13 6.855 -9.559 -0.474 1.00 0.00 O ATOM 224 CB ALA A 13 4.120 -9.007 1.058 1.00 0.00 C ATOM 0 H ALA A 13 3.997 -6.641 0.139 1.00 0.00 H new ATOM 0 HA ALA A 13 6.024 -8.202 1.545 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.438 -10.041 1.194 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.666 -8.643 1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.391 -8.956 0.249 1.00 0.00 H new ATOM 230 N MET A 14 5.665 -8.074 -1.672 1.00 0.00 N ATOM 231 CA MET A 14 6.258 -8.454 -2.944 1.00 0.00 C ATOM 232 C MET A 14 7.716 -8.007 -3.010 1.00 0.00 C ATOM 233 O MET A 14 8.545 -8.663 -3.642 1.00 0.00 O ATOM 234 CB MET A 14 5.474 -7.835 -4.104 1.00 0.00 C ATOM 235 CG MET A 14 4.155 -8.535 -4.391 1.00 0.00 C ATOM 236 SD MET A 14 4.305 -9.789 -5.678 1.00 0.00 S ATOM 237 CE MET A 14 4.381 -11.280 -4.688 1.00 0.00 C ATOM 0 H MET A 14 4.972 -7.329 -1.736 1.00 0.00 H new ATOM 0 HA MET A 14 6.218 -9.540 -3.028 1.00 0.00 H new ATOM 0 HB2 MET A 14 5.278 -6.786 -3.880 1.00 0.00 H new ATOM 0 HB3 MET A 14 6.091 -7.859 -5.002 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.787 -9.000 -3.476 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.413 -7.796 -4.693 1.00 0.00 H new ATOM 0 HE1 MET A 14 4.225 -12.149 -5.327 1.00 0.00 H new ATOM 0 HE2 MET A 14 5.359 -11.351 -4.211 1.00 0.00 H new ATOM 0 HE3 MET A 14 3.605 -11.249 -3.923 1.00 0.00 H new ATOM 247 N ILE A 15 8.027 -6.887 -2.351 1.00 0.00 N ATOM 248 CA ILE A 15 9.389 -6.368 -2.344 1.00 0.00 C ATOM 249 C ILE A 15 10.301 -7.224 -1.459 1.00 0.00 C ATOM 250 O ILE A 15 9.822 -8.011 -0.640 1.00 0.00 O ATOM 251 CB ILE A 15 9.430 -4.894 -1.871 1.00 0.00 C ATOM 252 CG1 ILE A 15 9.301 -4.799 -0.347 1.00 0.00 C ATOM 253 CG2 ILE A 15 8.327 -4.094 -2.549 1.00 0.00 C ATOM 254 CD1 ILE A 15 9.219 -3.376 0.170 1.00 0.00 C ATOM 0 H ILE A 15 7.357 -6.329 -1.821 1.00 0.00 H new ATOM 0 HA ILE A 15 9.754 -6.411 -3.370 1.00 0.00 H new ATOM 0 HB ILE A 15 10.395 -4.473 -2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.410 -5.343 -0.032 1.00 0.00 H new ATOM 0 HG13 ILE A 15 10.156 -5.295 0.113 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.366 -3.059 -2.208 1.00 0.00 H new ATOM 0 HG22 ILE A 15 8.466 -4.126 -3.630 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.358 -4.523 -2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.129 -3.388 1.256 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.121 -2.833 -0.114 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.348 -2.882 -0.261 1.00 0.00 H new ATOM 266 N PRO A 16 11.630 -7.088 -1.619 1.00 0.00 N ATOM 267 CA PRO A 16 12.595 -7.855 -0.834 1.00 0.00 C ATOM 268 C PRO A 16 12.688 -7.367 0.607 1.00 0.00 C ATOM 269 O PRO A 16 12.506 -8.143 1.546 1.00 0.00 O ATOM 270 CB PRO A 16 13.919 -7.633 -1.564 1.00 0.00 C ATOM 271 CG PRO A 16 13.755 -6.350 -2.306 1.00 0.00 C ATOM 272 CD PRO A 16 12.285 -6.178 -2.577 1.00 0.00 C ATOM 0 HA PRO A 16 12.312 -8.905 -0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 16 14.750 -7.576 -0.861 1.00 0.00 H new ATOM 0 HB3 PRO A 16 14.134 -8.456 -2.246 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.139 -5.515 -1.720 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.318 -6.370 -3.239 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.970 -5.146 -2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.037 -6.438 -3.606 1.00 0.00 H new ATOM 280 N LYS A 17 12.966 -6.077 0.777 1.00 0.00 N ATOM 281 CA LYS A 17 13.074 -5.493 2.109 1.00 0.00 C ATOM 282 C LYS A 17 12.997 -3.969 2.052 1.00 0.00 C ATOM 283 O LYS A 17 13.707 -3.274 2.779 1.00 0.00 O ATOM 284 CB LYS A 17 14.375 -5.933 2.780 1.00 0.00 C ATOM 285 CG LYS A 17 14.153 -6.683 4.083 1.00 0.00 C ATOM 286 CD LYS A 17 15.458 -7.193 4.664 1.00 0.00 C ATOM 287 CE LYS A 17 15.914 -6.346 5.841 1.00 0.00 C ATOM 288 NZ LYS A 17 16.904 -7.062 6.690 1.00 0.00 N ATOM 0 H LYS A 17 13.120 -5.420 0.012 1.00 0.00 H new ATOM 0 HA LYS A 17 12.232 -5.852 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 17 14.934 -6.569 2.093 1.00 0.00 H new ATOM 0 HB3 LYS A 17 14.991 -5.055 2.974 1.00 0.00 H new ATOM 0 HG2 LYS A 17 13.666 -6.026 4.803 1.00 0.00 H new ATOM 0 HG3 LYS A 17 13.479 -7.522 3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 17 15.335 -8.227 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.227 -7.189 3.892 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.355 -5.420 5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.050 -6.070 6.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.190 -6.450 7.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.476 -7.933 7.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.740 -7.304 6.120 1.00 0.00 H new ATOM 302 N GLY A 18 12.127 -3.456 1.190 1.00 0.00 N ATOM 303 CA GLY A 18 11.974 -2.019 1.065 1.00 0.00 C ATOM 304 C GLY A 18 11.097 -1.436 2.154 1.00 0.00 C ATOM 305 O GLY A 18 11.259 -1.761 3.331 1.00 0.00 O ATOM 0 H GLY A 18 11.527 -4.008 0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.956 -1.547 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.544 -1.785 0.091 1.00 0.00 H new ATOM 309 N GLY A 19 10.165 -0.574 1.763 1.00 0.00 N ATOM 310 CA GLY A 19 9.272 0.037 2.727 1.00 0.00 C ATOM 311 C GLY A 19 8.873 1.445 2.331 1.00 0.00 C ATOM 312 O GLY A 19 8.579 1.709 1.165 1.00 0.00 O ATOM 0 H GLY A 19 10.013 -0.288 0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.377 -0.577 2.829 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.756 0.060 3.703 1.00 0.00 H new ATOM 316 N ARG A 20 8.866 2.352 3.303 1.00 0.00 N ATOM 317 CA ARG A 20 8.502 3.745 3.054 1.00 0.00 C ATOM 318 C ARG A 20 7.077 3.854 2.529 1.00 0.00 C ATOM 319 O ARG A 20 6.787 3.431 1.410 1.00 0.00 O ATOM 320 CB ARG A 20 9.466 4.376 2.047 1.00 0.00 C ATOM 321 CG ARG A 20 10.717 4.965 2.681 1.00 0.00 C ATOM 322 CD ARG A 20 11.984 4.477 1.991 1.00 0.00 C ATOM 323 NE ARG A 20 12.747 5.573 1.397 1.00 0.00 N ATOM 324 CZ ARG A 20 13.983 5.440 0.916 1.00 0.00 C ATOM 325 NH1 ARG A 20 14.593 4.262 0.959 1.00 0.00 N ATOM 326 NH2 ARG A 20 14.610 6.484 0.393 1.00 0.00 N ATOM 0 H ARG A 20 9.109 2.148 4.272 1.00 0.00 H new ATOM 0 HA ARG A 20 8.567 4.279 4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.760 3.621 1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.943 5.161 1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.672 6.053 2.631 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.751 4.695 3.737 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.609 3.951 2.713 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.719 3.759 1.215 1.00 0.00 H new ATOM 0 HE ARG A 20 12.308 6.493 1.348 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.116 3.455 1.361 1.00 0.00 H new ATOM 0 HH12 ARG A 20 15.539 4.164 0.590 1.00 0.00 H new ATOM 0 HH21 ARG A 20 14.147 7.392 0.358 1.00 0.00 H new ATOM 0 HH22 ARG A 20 15.556 6.379 0.026 1.00 0.00 H new ATOM 340 N MET A 21 6.191 4.440 3.331 1.00 0.00 N ATOM 341 CA MET A 21 4.805 4.617 2.920 1.00 0.00 C ATOM 342 C MET A 21 4.758 5.485 1.669 1.00 0.00 C ATOM 343 O MET A 21 5.802 5.906 1.174 1.00 0.00 O ATOM 344 CB MET A 21 3.980 5.247 4.052 1.00 0.00 C ATOM 345 CG MET A 21 3.780 6.750 3.918 1.00 0.00 C ATOM 346 SD MET A 21 3.480 7.555 5.499 1.00 0.00 S ATOM 347 CE MET A 21 4.765 8.800 5.486 1.00 0.00 C ATOM 0 H MET A 21 6.408 4.797 4.262 1.00 0.00 H new ATOM 0 HA MET A 21 4.370 3.643 2.695 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.004 4.764 4.087 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.472 5.041 5.003 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.662 7.190 3.453 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.939 6.942 3.252 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.713 9.386 6.403 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.740 8.316 5.419 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.626 9.457 4.627 1.00 0.00 H new ATOM 357 N LEU A 22 3.558 5.748 1.161 1.00 0.00 N ATOM 358 CA LEU A 22 3.405 6.564 -0.041 1.00 0.00 C ATOM 359 C LEU A 22 2.001 6.427 -0.631 1.00 0.00 C ATOM 360 O LEU A 22 1.385 7.418 -1.017 1.00 0.00 O ATOM 361 CB LEU A 22 4.448 6.143 -1.088 1.00 0.00 C ATOM 362 CG LEU A 22 4.154 6.555 -2.533 1.00 0.00 C ATOM 363 CD1 LEU A 22 5.439 6.942 -3.245 1.00 0.00 C ATOM 364 CD2 LEU A 22 3.452 5.424 -3.271 1.00 0.00 C ATOM 0 H LEU A 22 2.682 5.411 1.559 1.00 0.00 H new ATOM 0 HA LEU A 22 3.557 7.607 0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.412 6.563 -0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.550 5.058 -1.054 1.00 0.00 H new ATOM 0 HG LEU A 22 3.494 7.422 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.213 7.232 -4.271 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.905 7.779 -2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.122 6.093 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.249 5.730 -4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.091 4.541 -3.276 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.513 5.190 -2.769 1.00 0.00 H new ATOM 376 N PRO A 23 1.491 5.189 -0.744 1.00 0.00 N ATOM 377 CA PRO A 23 0.189 4.904 -1.318 1.00 0.00 C ATOM 378 C PRO A 23 -0.928 5.010 -0.300 1.00 0.00 C ATOM 379 O PRO A 23 -1.900 5.693 -0.535 1.00 0.00 O ATOM 380 CB PRO A 23 0.336 3.462 -1.839 1.00 0.00 C ATOM 381 CG PRO A 23 1.737 3.053 -1.494 1.00 0.00 C ATOM 382 CD PRO A 23 2.149 3.953 -0.368 1.00 0.00 C ATOM 0 HA PRO A 23 -0.083 5.618 -2.095 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.393 2.800 -1.372 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.167 3.414 -2.915 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.778 2.006 -1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.401 3.166 -2.351 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.810 3.584 0.600 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.231 4.065 -0.305 1.00 0.00 H new ATOM 390 N GLN A 24 -0.767 4.335 0.835 1.00 0.00 N ATOM 391 CA GLN A 24 -1.764 4.342 1.931 1.00 0.00 C ATOM 392 C GLN A 24 -2.546 5.648 2.023 1.00 0.00 C ATOM 393 O GLN A 24 -3.672 5.649 2.515 1.00 0.00 O ATOM 394 CB GLN A 24 -1.080 4.031 3.272 1.00 0.00 C ATOM 395 CG GLN A 24 0.044 4.990 3.619 1.00 0.00 C ATOM 396 CD GLN A 24 0.040 5.380 5.084 1.00 0.00 C ATOM 397 OE1 GLN A 24 -0.726 6.246 5.506 1.00 0.00 O ATOM 398 NE2 GLN A 24 0.902 4.743 5.868 1.00 0.00 N ATOM 0 H GLN A 24 0.055 3.764 1.032 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.490 3.563 1.699 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.827 4.058 4.066 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.684 3.016 3.241 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.000 4.529 3.371 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.046 5.887 3.007 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.519 4.032 5.476 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.947 4.965 6.862 1.00 0.00 H new ATOM 407 N LEU A 25 -1.997 6.755 1.538 1.00 0.00 N ATOM 408 CA LEU A 25 -2.759 8.005 1.593 1.00 0.00 C ATOM 409 C LEU A 25 -3.610 8.187 0.335 1.00 0.00 C ATOM 410 O LEU A 25 -4.779 8.573 0.414 1.00 0.00 O ATOM 411 CB LEU A 25 -1.892 9.241 1.903 1.00 0.00 C ATOM 412 CG LEU A 25 -0.507 9.337 1.245 1.00 0.00 C ATOM 413 CD1 LEU A 25 0.474 8.369 1.883 1.00 0.00 C ATOM 414 CD2 LEU A 25 -0.590 9.117 -0.254 1.00 0.00 C ATOM 0 H LEU A 25 -1.069 6.820 1.119 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.437 7.918 2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.459 10.127 1.617 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.752 9.288 2.983 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.136 10.348 1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.445 8.461 1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.577 8.601 2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.106 7.350 1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.407 9.192 -0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.000 8.127 -0.454 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.237 9.874 -0.698 1.00 0.00 H new ATOM 426 N VAL A 26 -3.064 7.815 -0.804 1.00 0.00 N ATOM 427 CA VAL A 26 -3.826 7.858 -2.048 1.00 0.00 C ATOM 428 C VAL A 26 -4.682 6.610 -2.097 1.00 0.00 C ATOM 429 O VAL A 26 -5.691 6.531 -2.800 1.00 0.00 O ATOM 430 CB VAL A 26 -2.945 7.883 -3.316 1.00 0.00 C ATOM 431 CG1 VAL A 26 -3.003 9.246 -3.991 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.508 7.487 -3.022 1.00 0.00 C ATOM 0 H VAL A 26 -2.105 7.481 -0.901 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.407 8.780 -2.047 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.350 7.140 -4.002 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.374 9.238 -4.881 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.032 9.468 -4.275 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.645 10.009 -3.301 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.926 7.519 -3.943 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.080 8.181 -2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.485 6.477 -2.613 1.00 0.00 H new ATOM 442 N CYS A 27 -4.243 5.644 -1.311 1.00 0.00 N ATOM 443 CA CYS A 27 -4.893 4.380 -1.182 1.00 0.00 C ATOM 444 C CYS A 27 -6.265 4.578 -0.614 1.00 0.00 C ATOM 445 O CYS A 27 -7.271 4.250 -1.247 1.00 0.00 O ATOM 446 CB CYS A 27 -4.035 3.476 -0.286 1.00 0.00 C ATOM 447 SG CYS A 27 -4.812 2.821 1.231 1.00 0.00 S ATOM 0 H CYS A 27 -3.404 5.732 -0.737 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.003 3.902 -2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.698 2.630 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.146 4.035 0.005 1.00 0.00 H new ATOM 452 N ARG A 28 -6.302 5.104 0.595 1.00 0.00 N ATOM 453 CA ARG A 28 -7.558 5.320 1.257 1.00 0.00 C ATOM 454 C ARG A 28 -8.358 6.358 0.488 1.00 0.00 C ATOM 455 O ARG A 28 -9.594 6.359 0.503 1.00 0.00 O ATOM 456 CB ARG A 28 -7.336 5.690 2.722 1.00 0.00 C ATOM 457 CG ARG A 28 -6.565 4.617 3.501 1.00 0.00 C ATOM 458 CD ARG A 28 -5.526 5.237 4.421 1.00 0.00 C ATOM 459 NE ARG A 28 -4.373 4.364 4.611 1.00 0.00 N ATOM 460 CZ ARG A 28 -4.452 3.130 5.117 1.00 0.00 C ATOM 461 NH1 ARG A 28 -5.610 2.659 5.567 1.00 0.00 N ATOM 462 NH2 ARG A 28 -3.368 2.371 5.200 1.00 0.00 N ATOM 0 H ARG A 28 -5.480 5.385 1.129 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.143 4.401 1.266 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.790 6.632 2.774 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.302 5.854 3.200 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.263 4.020 4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.075 3.939 2.802 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.195 6.189 4.005 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.981 5.453 5.388 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.454 4.716 4.342 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.447 3.241 5.528 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.662 1.716 5.952 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.469 2.729 4.877 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.433 1.430 5.587 1.00 0.00 H new ATOM 476 N LEU A 29 -7.650 7.201 -0.262 1.00 0.00 N ATOM 477 CA LEU A 29 -8.320 8.171 -1.101 1.00 0.00 C ATOM 478 C LEU A 29 -9.200 7.412 -2.083 1.00 0.00 C ATOM 479 O LEU A 29 -10.305 7.839 -2.414 1.00 0.00 O ATOM 480 CB LEU A 29 -7.316 9.043 -1.855 1.00 0.00 C ATOM 481 CG LEU A 29 -6.920 10.340 -1.150 1.00 0.00 C ATOM 482 CD1 LEU A 29 -5.782 11.022 -1.894 1.00 0.00 C ATOM 483 CD2 LEU A 29 -8.122 11.268 -1.032 1.00 0.00 C ATOM 0 H LEU A 29 -6.631 7.227 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.921 8.836 -0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.415 8.457 -2.036 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.736 9.292 -2.830 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.574 10.099 -0.145 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.512 11.944 -1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.918 10.358 -1.926 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.099 11.254 -2.911 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.824 12.187 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.497 11.505 -2.027 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.906 10.776 -0.456 1.00 0.00 H new ATOM 495 N VAL A 30 -8.700 6.251 -2.506 1.00 0.00 N ATOM 496 CA VAL A 30 -9.438 5.387 -3.412 1.00 0.00 C ATOM 497 C VAL A 30 -10.569 4.704 -2.656 1.00 0.00 C ATOM 498 O VAL A 30 -11.613 4.390 -3.225 1.00 0.00 O ATOM 499 CB VAL A 30 -8.521 4.332 -4.079 1.00 0.00 C ATOM 500 CG1 VAL A 30 -9.112 2.928 -3.985 1.00 0.00 C ATOM 501 CG2 VAL A 30 -8.261 4.706 -5.530 1.00 0.00 C ATOM 0 H VAL A 30 -7.786 5.891 -2.232 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.851 6.006 -4.209 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.575 4.324 -3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.439 2.217 -4.464 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.240 2.657 -2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.080 2.906 -4.486 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.615 3.957 -5.989 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -9.207 4.749 -6.070 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.774 5.680 -5.573 1.00 0.00 H new ATOM 511 N LEU A 31 -10.356 4.497 -1.360 1.00 0.00 N ATOM 512 CA LEU A 31 -11.361 3.877 -0.508 1.00 0.00 C ATOM 513 C LEU A 31 -12.661 4.663 -0.611 1.00 0.00 C ATOM 514 O LEU A 31 -13.752 4.107 -0.505 1.00 0.00 O ATOM 515 CB LEU A 31 -10.858 3.804 0.942 1.00 0.00 C ATOM 516 CG LEU A 31 -11.926 3.924 2.031 1.00 0.00 C ATOM 517 CD1 LEU A 31 -11.506 3.140 3.264 1.00 0.00 C ATOM 518 CD2 LEU A 31 -12.166 5.386 2.382 1.00 0.00 C ATOM 0 H LEU A 31 -9.494 4.751 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.548 2.856 -0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.335 2.857 1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -10.125 4.597 1.091 1.00 0.00 H new ATOM 0 HG LEU A 31 -12.859 3.506 1.654 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.273 3.232 4.033 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.380 2.090 3.002 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.563 3.535 3.643 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.928 5.453 3.158 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.239 5.830 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.503 5.923 1.495 1.00 0.00 H new ATOM 530 N ARG A 32 -12.524 5.961 -0.864 1.00 0.00 N ATOM 531 CA ARG A 32 -13.678 6.835 -1.035 1.00 0.00 C ATOM 532 C ARG A 32 -14.528 6.346 -2.207 1.00 0.00 C ATOM 533 O ARG A 32 -15.703 6.691 -2.322 1.00 0.00 O ATOM 534 CB ARG A 32 -13.220 8.277 -1.290 1.00 0.00 C ATOM 535 CG ARG A 32 -14.355 9.242 -1.603 1.00 0.00 C ATOM 536 CD ARG A 32 -15.148 9.594 -0.354 1.00 0.00 C ATOM 537 NE ARG A 32 -16.349 8.773 -0.220 1.00 0.00 N ATOM 538 CZ ARG A 32 -17.391 9.102 0.541 1.00 0.00 C ATOM 539 NH1 ARG A 32 -17.390 10.238 1.228 1.00 0.00 N ATOM 540 NH2 ARG A 32 -18.440 8.293 0.614 1.00 0.00 N ATOM 0 H ARG A 32 -11.623 6.431 -0.955 1.00 0.00 H new ATOM 0 HA ARG A 32 -14.275 6.812 -0.123 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.683 8.637 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.514 8.281 -2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.949 10.152 -2.046 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -15.019 8.796 -2.343 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.518 9.461 0.525 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -15.430 10.646 -0.388 1.00 0.00 H new ATOM 0 HE ARG A 32 -16.392 7.896 -0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.588 10.865 1.175 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -18.192 10.483 1.809 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -18.448 7.420 0.087 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -19.238 8.545 1.197 1.00 0.00 H new ATOM 554 N CYS A 33 -13.909 5.539 -3.073 1.00 0.00 N ATOM 555 CA CYS A 33 -14.573 4.982 -4.250 1.00 0.00 C ATOM 556 C CYS A 33 -16.010 4.570 -3.940 1.00 0.00 C ATOM 557 O CYS A 33 -16.262 3.458 -3.473 1.00 0.00 O ATOM 558 CB CYS A 33 -13.779 3.779 -4.773 1.00 0.00 C ATOM 559 SG CYS A 33 -14.529 2.938 -6.211 1.00 0.00 S ATOM 0 H CYS A 33 -12.934 5.255 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.608 5.756 -5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -12.778 4.112 -5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.666 3.056 -3.965 1.00 0.00 H new ATOM 564 N SER A 34 -16.947 5.476 -4.199 1.00 0.00 N ATOM 565 CA SER A 34 -18.356 5.210 -3.943 1.00 0.00 C ATOM 566 C SER A 34 -19.220 6.386 -4.385 1.00 0.00 C ATOM 567 O SER A 34 -19.440 7.299 -3.560 1.00 0.00 O ATOM 568 CB SER A 34 -18.576 4.928 -2.456 1.00 0.00 C ATOM 569 OG SER A 34 -19.941 5.078 -2.099 1.00 0.00 O ATOM 570 OXT SER A 34 -19.664 6.388 -5.551 1.00 0.00 O ATOM 0 H SER A 34 -16.755 6.400 -4.586 1.00 0.00 H new ATOM 0 HA SER A 34 -18.649 4.333 -4.520 1.00 0.00 H new ATOM 0 HB2 SER A 34 -18.246 3.916 -2.223 1.00 0.00 H new ATOM 0 HB3 SER A 34 -17.966 5.607 -1.861 1.00 0.00 H new ATOM 0 HG SER A 34 -20.052 4.890 -1.144 1.00 0.00 H new