USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 145 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 Single : A 4 GLN : amide:sc= -0.255 K(o=-0.26,f=-5.7!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N CYS A 3 -9.430 6.185 -0.494 1.00 0.00 N ATOM 38 CA CYS A 3 -8.111 5.601 -0.465 1.00 0.00 C ATOM 39 C CYS A 3 -7.520 5.840 0.893 1.00 0.00 C ATOM 40 O CYS A 3 -8.145 6.505 1.732 1.00 0.00 O ATOM 41 CB CYS A 3 -7.217 6.213 -1.563 1.00 0.00 C ATOM 42 SG CYS A 3 -7.128 8.042 -1.547 1.00 0.00 S ATOM 0 HA CYS A 3 -8.177 4.530 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.209 5.813 -1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.587 5.889 -2.536 1.00 0.00 H new ATOM 47 N GLN A 4 -6.345 5.320 1.128 1.00 0.00 N ATOM 48 CA GLN A 4 -5.719 5.485 2.401 1.00 0.00 C ATOM 49 C GLN A 4 -4.498 6.336 2.226 1.00 0.00 C ATOM 50 O GLN A 4 -3.887 6.347 1.128 1.00 0.00 O ATOM 51 CB GLN A 4 -5.345 4.129 3.002 1.00 0.00 C ATOM 52 CG GLN A 4 -4.096 3.486 2.422 1.00 0.00 C ATOM 53 CD GLN A 4 -3.844 2.129 2.997 1.00 0.00 C ATOM 54 OE1 GLN A 4 -3.178 1.974 4.004 1.00 0.00 O ATOM 55 NE2 GLN A 4 -4.329 1.144 2.352 1.00 0.00 N ATOM 0 H GLN A 4 -5.806 4.779 0.451 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.412 5.970 3.088 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.206 4.252 4.076 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.183 3.445 2.865 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.198 3.407 1.340 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.236 4.127 2.615 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.883 1.308 1.511 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.163 0.191 2.676 1.00 0.00 H new ATOM 64 N GLU A 5 -4.146 7.030 3.270 1.00 0.00 N ATOM 65 CA GLU A 5 -2.993 7.876 3.274 1.00 0.00 C ATOM 66 C GLU A 5 -1.714 7.068 3.151 1.00 0.00 C ATOM 67 O GLU A 5 -1.722 5.831 3.237 1.00 0.00 O ATOM 68 CB GLU A 5 -2.979 8.763 4.498 1.00 0.00 C ATOM 69 CG GLU A 5 -4.095 9.779 4.504 1.00 0.00 C ATOM 70 CD GLU A 5 -3.973 10.756 5.629 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.157 11.693 5.521 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.677 10.613 6.646 1.00 0.00 O ATOM 0 H GLU A 5 -4.659 7.022 4.151 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.048 8.524 2.399 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.056 8.142 5.391 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.022 9.282 4.552 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.096 10.319 3.557 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.052 9.262 4.578 1.00 0.00 H new ATOM 79 N LYS A 6 -0.626 7.747 2.962 1.00 0.00 N ATOM 80 CA LYS A 6 0.596 7.067 2.659 1.00 0.00 C ATOM 81 C LYS A 6 1.197 6.369 3.863 1.00 0.00 C ATOM 82 O LYS A 6 1.534 5.197 3.797 1.00 0.00 O ATOM 83 CB LYS A 6 1.581 7.992 1.919 1.00 0.00 C ATOM 84 CG LYS A 6 2.352 8.993 2.735 1.00 0.00 C ATOM 85 CD LYS A 6 2.676 10.222 1.898 1.00 0.00 C ATOM 86 CE LYS A 6 3.776 11.053 2.467 1.00 0.00 C ATOM 87 NZ LYS A 6 4.020 12.274 1.690 1.00 0.00 N ATOM 0 H LYS A 6 -0.557 8.763 3.011 1.00 0.00 H new ATOM 0 HA LYS A 6 0.357 6.258 1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.300 7.364 1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.021 8.539 1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.770 9.284 3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.274 8.541 3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.953 9.905 0.893 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.779 10.835 1.803 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.529 11.323 3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.691 10.462 2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.793 12.815 2.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.283 12.019 0.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.157 12.854 1.675 1.00 0.00 H new ATOM 101 N TRP A 7 1.220 7.045 4.974 1.00 0.00 N ATOM 102 CA TRP A 7 1.850 6.532 6.186 1.00 0.00 C ATOM 103 C TRP A 7 0.947 5.574 6.956 1.00 0.00 C ATOM 104 O TRP A 7 1.111 5.376 8.171 1.00 0.00 O ATOM 105 CB TRP A 7 2.275 7.691 7.066 1.00 0.00 C ATOM 106 CG TRP A 7 3.241 8.605 6.392 1.00 0.00 C ATOM 107 CD1 TRP A 7 2.993 9.857 5.931 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.606 8.326 6.056 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.113 10.382 5.378 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.116 9.468 5.431 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.445 7.231 6.232 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.419 9.555 4.983 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.746 7.317 5.777 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.217 8.472 5.163 1.00 0.00 C ATOM 0 H TRP A 7 0.806 7.971 5.080 1.00 0.00 H new ATOM 0 HA TRP A 7 2.726 5.957 5.886 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.393 8.258 7.363 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.726 7.302 7.979 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.041 10.362 5.996 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.191 11.319 4.983 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.087 6.333 6.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.789 10.451 4.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.409 6.473 5.900 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.241 8.508 4.822 1.00 0.00 H new ATOM 125 N GLU A 8 0.034 4.962 6.254 1.00 0.00 N ATOM 126 CA GLU A 8 -0.845 3.998 6.832 1.00 0.00 C ATOM 127 C GLU A 8 -0.161 2.649 6.854 1.00 0.00 C ATOM 128 O GLU A 8 0.974 2.527 6.416 1.00 0.00 O ATOM 129 CB GLU A 8 -2.142 3.933 6.062 1.00 0.00 C ATOM 130 CG GLU A 8 -3.001 5.163 6.201 1.00 0.00 C ATOM 131 CD GLU A 8 -3.329 5.459 7.643 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.114 4.703 8.252 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.816 6.442 8.201 1.00 0.00 O ATOM 0 H GLU A 8 -0.118 5.123 5.258 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.082 4.292 7.854 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.918 3.776 5.007 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.710 3.066 6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.485 6.018 5.763 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.925 5.026 5.639 1.00 0.00 H new ATOM 140 N TYR A 9 -0.858 1.628 7.284 1.00 0.00 N ATOM 141 CA TYR A 9 -0.242 0.321 7.416 1.00 0.00 C ATOM 142 C TYR A 9 -0.131 -0.406 6.085 1.00 0.00 C ATOM 143 O TYR A 9 0.423 -1.509 6.020 1.00 0.00 O ATOM 144 CB TYR A 9 -0.946 -0.521 8.481 1.00 0.00 C ATOM 145 CG TYR A 9 -0.798 0.064 9.867 1.00 0.00 C ATOM 146 CD1 TYR A 9 0.414 -0.007 10.529 1.00 0.00 C ATOM 147 CD2 TYR A 9 -1.850 0.709 10.502 1.00 0.00 C ATOM 148 CE1 TYR A 9 0.581 0.536 11.781 1.00 0.00 C ATOM 149 CE2 TYR A 9 -1.691 1.260 11.758 1.00 0.00 C ATOM 150 CZ TYR A 9 -0.472 1.168 12.390 1.00 0.00 C ATOM 151 OH TYR A 9 -0.309 1.707 13.637 1.00 0.00 O ATOM 0 H TYR A 9 -1.842 1.669 7.548 1.00 0.00 H new ATOM 0 HA TYR A 9 0.781 0.482 7.756 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.005 -0.603 8.235 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.538 -1.532 8.470 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.248 -0.500 10.052 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.807 0.781 10.007 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.535 0.465 12.281 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.518 1.760 12.241 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.149 2.120 13.927 1.00 0.00 H new ATOM 161 N CYS A 10 -0.663 0.227 5.039 1.00 0.00 N ATOM 162 CA CYS A 10 -0.597 -0.254 3.666 1.00 0.00 C ATOM 163 C CYS A 10 -1.100 -1.699 3.563 1.00 0.00 C ATOM 164 O CYS A 10 -0.376 -2.626 3.174 1.00 0.00 O ATOM 165 CB CYS A 10 0.838 -0.068 3.093 1.00 0.00 C ATOM 166 SG CYS A 10 1.043 -0.490 1.309 1.00 0.00 S ATOM 0 H CYS A 10 -1.164 1.111 5.130 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.265 0.346 3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.137 0.970 3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.525 -0.683 3.675 1.00 0.00 H new ATOM 322 N CYS A 20 -3.307 2.533 -2.016 1.00 0.00 N ATOM 323 CA CYS A 20 -3.217 3.742 -1.254 1.00 0.00 C ATOM 324 C CYS A 20 -3.501 4.875 -2.204 1.00 0.00 C ATOM 325 O CYS A 20 -3.610 4.626 -3.417 1.00 0.00 O ATOM 326 CB CYS A 20 -1.862 3.893 -0.469 1.00 0.00 C ATOM 327 SG CYS A 20 -0.310 3.725 -1.432 1.00 0.00 S ATOM 0 HA CYS A 20 -3.954 3.737 -0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.857 4.872 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.848 3.148 0.326 1.00 0.00 H new ATOM 332 N CYS A 21 -3.701 6.065 -1.686 1.00 0.00 N ATOM 333 CA CYS A 21 -4.007 7.249 -2.515 1.00 0.00 C ATOM 334 C CYS A 21 -3.011 7.447 -3.695 1.00 0.00 C ATOM 335 O CYS A 21 -1.849 7.028 -3.622 1.00 0.00 O ATOM 336 CB CYS A 21 -4.104 8.499 -1.637 1.00 0.00 C ATOM 337 SG CYS A 21 -5.481 8.468 -0.432 1.00 0.00 S ATOM 0 H CYS A 21 -3.660 6.258 -0.685 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.976 7.073 -2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.166 8.622 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.219 9.372 -2.279 1.00 0.00 H new ATOM 342 N PRO A 22 -3.476 8.056 -4.807 1.00 0.00 N ATOM 343 CA PRO A 22 -2.668 8.228 -6.026 1.00 0.00 C ATOM 344 C PRO A 22 -1.417 9.061 -5.805 1.00 0.00 C ATOM 345 O PRO A 22 -1.463 10.129 -5.190 1.00 0.00 O ATOM 346 CB PRO A 22 -3.615 8.932 -7.001 1.00 0.00 C ATOM 347 CG PRO A 22 -4.671 9.545 -6.149 1.00 0.00 C ATOM 348 CD PRO A 22 -4.829 8.634 -4.972 1.00 0.00 C ATOM 0 HA PRO A 22 -2.298 7.269 -6.388 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.089 9.690 -7.582 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.044 8.226 -7.712 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.383 10.547 -5.831 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.608 9.641 -6.697 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.146 9.178 -4.082 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.576 7.863 -5.157 1.00 0.00 H new ATOM 356 N GLY A 23 -0.304 8.562 -6.288 1.00 0.00 N ATOM 357 CA GLY A 23 0.943 9.268 -6.160 1.00 0.00 C ATOM 358 C GLY A 23 1.795 8.706 -5.056 1.00 0.00 C ATOM 359 O GLY A 23 2.907 9.193 -4.798 1.00 0.00 O ATOM 0 H GLY A 23 -0.239 7.668 -6.774 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.488 9.215 -7.102 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.745 10.322 -5.965 1.00 0.00 H new ATOM 363 N LEU A 24 1.304 7.680 -4.404 1.00 0.00 N ATOM 364 CA LEU A 24 2.026 7.090 -3.310 1.00 0.00 C ATOM 365 C LEU A 24 2.555 5.741 -3.705 1.00 0.00 C ATOM 366 O LEU A 24 1.936 5.023 -4.483 1.00 0.00 O ATOM 367 CB LEU A 24 1.138 6.921 -2.104 1.00 0.00 C ATOM 368 CG LEU A 24 0.297 8.122 -1.712 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.642 7.733 -0.613 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.174 9.287 -1.294 1.00 0.00 C ATOM 0 H LEU A 24 0.409 7.239 -4.614 1.00 0.00 H new ATOM 0 HA LEU A 24 2.850 7.759 -3.060 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.469 6.080 -2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.764 6.650 -1.254 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.283 8.447 -2.575 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.247 8.594 -0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.293 6.930 -0.958 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.070 7.392 0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.546 10.134 -1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.785 8.995 -0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.822 9.570 -2.123 1.00 0.00 H new ATOM 382 N ILE A 25 3.671 5.403 -3.158 1.00 0.00 N ATOM 383 CA ILE A 25 4.327 4.136 -3.430 1.00 0.00 C ATOM 384 C ILE A 25 4.596 3.383 -2.134 1.00 0.00 C ATOM 385 O ILE A 25 5.123 3.962 -1.175 1.00 0.00 O ATOM 386 CB ILE A 25 5.647 4.330 -4.234 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.504 5.462 -3.620 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.347 4.592 -5.705 1.00 0.00 C ATOM 389 CD1 ILE A 25 7.826 5.704 -4.320 1.00 0.00 C ATOM 0 H ILE A 25 4.174 5.995 -2.498 1.00 0.00 H new ATOM 0 HA ILE A 25 3.651 3.543 -4.046 1.00 0.00 H new ATOM 0 HB ILE A 25 6.227 3.409 -4.172 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.926 6.386 -3.635 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.700 5.225 -2.574 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.282 4.725 -6.249 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.802 3.745 -6.122 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.742 5.494 -5.798 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.359 6.514 -3.822 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.429 4.797 -4.283 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.643 5.976 -5.360 1.00 0.00 H new ATOM 401 N CYS A 26 4.227 2.121 -2.094 1.00 0.00 N ATOM 402 CA CYS A 26 4.402 1.305 -0.898 1.00 0.00 C ATOM 403 C CYS A 26 5.675 0.503 -1.053 1.00 0.00 C ATOM 404 O CYS A 26 5.724 -0.474 -1.805 1.00 0.00 O ATOM 405 CB CYS A 26 3.187 0.381 -0.683 1.00 0.00 C ATOM 406 SG CYS A 26 3.062 -0.421 0.966 1.00 0.00 S ATOM 0 H CYS A 26 3.800 1.629 -2.879 1.00 0.00 H new ATOM 0 HA CYS A 26 4.477 1.945 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.280 0.962 -0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.211 -0.400 -1.443 1.00 0.00 H new ATOM 411 N GLY A 27 6.707 0.951 -0.392 1.00 0.00 N ATOM 412 CA GLY A 27 8.000 0.326 -0.515 1.00 0.00 C ATOM 413 C GLY A 27 8.360 -0.505 0.690 1.00 0.00 C ATOM 414 O GLY A 27 8.306 -1.729 0.621 1.00 0.00 O ATOM 0 H GLY A 27 6.680 1.750 0.241 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.011 -0.305 -1.403 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.759 1.095 -0.661 1.00 0.00 H new ATOM 418 N PRO A 28 8.746 0.126 1.821 1.00 0.00 N ATOM 419 CA PRO A 28 9.126 -0.614 3.018 1.00 0.00 C ATOM 420 C PRO A 28 7.945 -1.385 3.628 1.00 0.00 C ATOM 421 O PRO A 28 7.800 -2.592 3.417 1.00 0.00 O ATOM 422 CB PRO A 28 9.656 0.465 3.979 1.00 0.00 C ATOM 423 CG PRO A 28 9.085 1.755 3.479 1.00 0.00 C ATOM 424 CD PRO A 28 8.875 1.588 2.000 1.00 0.00 C ATOM 0 HA PRO A 28 9.869 -1.381 2.801 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.342 0.267 5.004 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.746 0.491 3.979 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.144 1.982 3.981 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.763 2.584 3.683 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.981 2.112 1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.714 1.988 1.430 1.00 0.00 H new ATOM 432 N PHE A 29 7.106 -0.695 4.364 1.00 0.00 N ATOM 433 CA PHE A 29 5.928 -1.305 4.953 1.00 0.00 C ATOM 434 C PHE A 29 4.745 -0.367 4.800 1.00 0.00 C ATOM 435 O PHE A 29 3.613 -0.700 5.175 1.00 0.00 O ATOM 436 CB PHE A 29 6.156 -1.610 6.452 1.00 0.00 C ATOM 437 CG PHE A 29 7.303 -2.553 6.744 1.00 0.00 C ATOM 438 CD1 PHE A 29 7.123 -3.923 6.675 1.00 0.00 C ATOM 439 CD2 PHE A 29 8.557 -2.064 7.078 1.00 0.00 C ATOM 440 CE1 PHE A 29 8.167 -4.789 6.936 1.00 0.00 C ATOM 441 CE2 PHE A 29 9.604 -2.924 7.339 1.00 0.00 C ATOM 442 CZ PHE A 29 9.409 -4.289 7.267 1.00 0.00 C ATOM 0 H PHE A 29 7.215 0.297 4.573 1.00 0.00 H new ATOM 0 HA PHE A 29 5.728 -2.244 4.437 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.335 -0.671 6.976 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.241 -2.036 6.864 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.153 -4.321 6.414 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.716 -0.997 7.135 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.011 -5.856 6.881 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.575 -2.530 7.599 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.228 -4.964 7.469 1.00 0.00 H new ATOM 452 N VAL A 30 5.012 0.797 4.225 1.00 0.00 N ATOM 453 CA VAL A 30 4.029 1.856 4.109 1.00 0.00 C ATOM 454 C VAL A 30 4.174 2.532 2.751 1.00 0.00 C ATOM 455 O VAL A 30 5.152 2.273 2.016 1.00 0.00 O ATOM 456 CB VAL A 30 4.226 2.951 5.223 1.00 0.00 C ATOM 457 CG1 VAL A 30 4.077 2.372 6.624 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.581 3.642 5.087 1.00 0.00 C ATOM 0 H VAL A 30 5.921 1.031 3.825 1.00 0.00 H new ATOM 0 HA VAL A 30 3.042 1.407 4.223 1.00 0.00 H new ATOM 0 HB VAL A 30 3.438 3.690 5.077 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.221 3.162 7.361 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.080 1.946 6.738 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.824 1.593 6.777 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.687 4.393 5.870 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.377 2.904 5.182 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.647 4.124 4.112 1.00 0.00 H new ATOM 468 N CYS A 31 3.232 3.379 2.436 1.00 0.00 N ATOM 469 CA CYS A 31 3.282 4.195 1.257 1.00 0.00 C ATOM 470 C CYS A 31 3.967 5.519 1.626 1.00 0.00 C ATOM 471 O CYS A 31 4.143 5.828 2.803 1.00 0.00 O ATOM 472 CB CYS A 31 1.856 4.437 0.686 1.00 0.00 C ATOM 473 SG CYS A 31 1.033 2.973 -0.063 1.00 0.00 S ATOM 0 H CYS A 31 2.395 3.523 3.002 1.00 0.00 H new ATOM 0 HA CYS A 31 3.851 3.690 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.223 4.814 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.916 5.222 -0.068 1.00 0.00 H new ATOM 478 N VAL A 32 4.355 6.271 0.649 1.00 0.00 N ATOM 479 CA VAL A 32 5.019 7.545 0.831 1.00 0.00 C ATOM 480 C VAL A 32 5.078 8.231 -0.520 1.00 0.00 C ATOM 481 O VAL A 32 4.609 7.627 -1.514 1.00 0.00 O ATOM 482 CB VAL A 32 6.460 7.383 1.416 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.333 6.510 0.532 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.114 8.734 1.632 1.00 0.00 C ATOM 0 H VAL A 32 4.221 6.020 -0.330 1.00 0.00 H new ATOM 0 HA VAL A 32 4.457 8.140 1.551 1.00 0.00 H new ATOM 0 HB VAL A 32 6.360 6.886 2.381 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.326 6.423 0.974 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.886 5.520 0.444 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.414 6.960 -0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.115 8.593 2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.181 9.262 0.681 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.517 9.320 2.331 1.00 0.00 H new