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= -0.256 K(o=-0.26,f=-1) 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 -9.466 5.773 -0.590 1.00 0.00 N ATOM 38 CA CYS A 3 -8.103 5.385 -0.432 1.00 0.00 C ATOM 39 C CYS A 3 -7.602 5.801 0.932 1.00 0.00 C ATOM 40 O CYS A 3 -8.332 6.436 1.706 1.00 0.00 O ATOM 41 CB CYS A 3 -7.229 5.948 -1.572 1.00 0.00 C ATOM 42 SG CYS A 3 -7.265 7.772 -1.772 1.00 0.00 S ATOM 0 HA CYS A 3 -8.034 4.299 -0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.198 5.639 -1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.547 5.491 -2.509 1.00 0.00 H new ATOM 47 N GLN A 4 -6.402 5.425 1.245 1.00 0.00 N ATOM 48 CA GLN A 4 -5.812 5.736 2.516 1.00 0.00 C ATOM 49 C GLN A 4 -4.557 6.524 2.292 1.00 0.00 C ATOM 50 O GLN A 4 -4.015 6.542 1.177 1.00 0.00 O ATOM 51 CB GLN A 4 -5.525 4.455 3.288 1.00 0.00 C ATOM 52 CG GLN A 4 -4.437 3.597 2.685 1.00 0.00 C ATOM 53 CD GLN A 4 -4.181 2.333 3.449 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.354 2.260 4.669 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.760 1.335 2.749 1.00 0.00 N ATOM 0 H GLN A 4 -5.797 4.889 0.623 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.503 6.334 3.110 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.243 4.715 4.308 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.442 3.869 3.350 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.710 3.344 1.661 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.515 4.175 2.635 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.630 1.437 1.742 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.557 0.444 3.202 1.00 0.00 H new ATOM 64 N GLU A 5 -4.096 7.153 3.324 1.00 0.00 N ATOM 65 CA GLU A 5 -2.933 7.991 3.253 1.00 0.00 C ATOM 66 C GLU A 5 -1.637 7.182 3.082 1.00 0.00 C ATOM 67 O GLU A 5 -1.650 5.941 3.082 1.00 0.00 O ATOM 68 CB GLU A 5 -2.877 8.881 4.461 1.00 0.00 C ATOM 69 CG GLU A 5 -4.040 9.833 4.567 1.00 0.00 C ATOM 70 CD GLU A 5 -3.866 10.822 5.678 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.830 10.407 6.865 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.731 12.040 5.384 1.00 0.00 O ATOM 0 H GLU A 5 -4.517 7.102 4.252 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.017 8.612 2.361 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.844 8.261 5.357 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.951 9.455 4.436 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.157 10.367 3.624 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.957 9.266 4.728 1.00 0.00 H new ATOM 79 N LYS A 6 -0.530 7.885 2.948 1.00 0.00 N ATOM 80 CA LYS A 6 0.745 7.249 2.651 1.00 0.00 C ATOM 81 C LYS A 6 1.313 6.475 3.829 1.00 0.00 C ATOM 82 O LYS A 6 1.563 5.294 3.715 1.00 0.00 O ATOM 83 CB LYS A 6 1.763 8.277 2.072 1.00 0.00 C ATOM 84 CG LYS A 6 1.969 9.481 2.953 1.00 0.00 C ATOM 85 CD LYS A 6 2.646 10.678 2.269 1.00 0.00 C ATOM 86 CE LYS A 6 4.096 10.430 1.903 1.00 0.00 C ATOM 87 NZ LYS A 6 4.729 11.632 1.322 1.00 0.00 N ATOM 0 H LYS A 6 -0.484 8.900 3.040 1.00 0.00 H new ATOM 0 HA LYS A 6 0.553 6.503 1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.721 7.781 1.919 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.416 8.608 1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.000 9.801 3.337 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.571 9.185 3.812 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.091 10.931 1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.590 11.543 2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.648 10.122 2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.155 9.608 1.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.720 11.422 1.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.218 11.911 0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.695 12.410 2.012 1.00 0.00 H new ATOM 101 N TRP A 7 1.371 7.081 4.976 1.00 0.00 N ATOM 102 CA TRP A 7 1.992 6.450 6.136 1.00 0.00 C ATOM 103 C TRP A 7 1.042 5.500 6.853 1.00 0.00 C ATOM 104 O TRP A 7 1.222 5.187 8.026 1.00 0.00 O ATOM 105 CB TRP A 7 2.549 7.507 7.093 1.00 0.00 C ATOM 106 CG TRP A 7 3.606 8.368 6.465 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.487 9.672 6.099 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.937 7.974 6.102 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.660 10.109 5.534 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.561 9.094 5.530 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.660 6.789 6.210 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.868 9.065 5.068 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.962 6.757 5.749 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.552 7.892 5.186 1.00 0.00 C ATOM 0 H TRP A 7 0.999 8.015 5.149 1.00 0.00 H new ATOM 0 HA TRP A 7 2.822 5.845 5.771 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.733 8.140 7.442 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.965 7.012 7.970 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.601 10.275 6.233 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.828 11.049 5.174 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.211 5.910 6.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.327 9.939 4.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.532 5.843 5.825 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.573 7.838 4.837 1.00 0.00 H new ATOM 125 N GLU A 8 0.047 5.026 6.140 1.00 0.00 N ATOM 126 CA GLU A 8 -0.872 4.075 6.673 1.00 0.00 C ATOM 127 C GLU A 8 -0.302 2.694 6.511 1.00 0.00 C ATOM 128 O GLU A 8 0.716 2.535 5.868 1.00 0.00 O ATOM 129 CB GLU A 8 -2.224 4.170 6.004 1.00 0.00 C ATOM 130 CG GLU A 8 -2.974 5.440 6.313 1.00 0.00 C ATOM 131 CD GLU A 8 -3.136 5.654 7.800 1.00 0.00 C ATOM 132 OE1 GLU A 8 -3.582 4.719 8.500 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.839 6.777 8.305 1.00 0.00 O ATOM 0 H GLU A 8 -0.140 5.296 5.174 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.020 4.292 7.731 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.090 4.093 4.925 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.831 3.318 6.312 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.444 6.288 5.880 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.957 5.404 5.843 1.00 0.00 H new ATOM 140 N TYR A 9 -1.006 1.702 7.029 1.00 0.00 N ATOM 141 CA TYR A 9 -0.584 0.291 6.994 1.00 0.00 C ATOM 142 C TYR A 9 -0.218 -0.178 5.586 1.00 0.00 C ATOM 143 O TYR A 9 0.620 -1.070 5.427 1.00 0.00 O ATOM 144 CB TYR A 9 -1.703 -0.605 7.533 1.00 0.00 C ATOM 145 CG TYR A 9 -2.127 -0.270 8.936 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.474 -0.815 10.024 1.00 0.00 C ATOM 147 CD2 TYR A 9 -3.179 0.599 9.173 1.00 0.00 C ATOM 148 CE1 TYR A 9 -1.855 -0.507 11.305 1.00 0.00 C ATOM 149 CE2 TYR A 9 -3.564 0.911 10.449 1.00 0.00 C ATOM 150 CZ TYR A 9 -2.901 0.360 11.510 1.00 0.00 C ATOM 151 OH TYR A 9 -3.288 0.673 12.778 1.00 0.00 O ATOM 0 H TYR A 9 -1.902 1.845 7.495 1.00 0.00 H new ATOM 0 HA TYR A 9 0.306 0.216 7.618 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.568 -0.527 6.874 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.371 -1.643 7.502 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.650 -1.495 9.864 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.704 1.038 8.337 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.337 -0.943 12.146 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.388 1.589 10.617 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.041 1.300 12.745 1.00 0.00 H new ATOM 161 N CYS A 10 -0.862 0.428 4.584 1.00 0.00 N ATOM 162 CA CYS A 10 -0.685 0.101 3.175 1.00 0.00 C ATOM 163 C CYS A 10 -1.274 -1.265 2.871 1.00 0.00 C ATOM 164 O CYS A 10 -2.370 -1.365 2.306 1.00 0.00 O ATOM 165 CB CYS A 10 0.788 0.213 2.714 1.00 0.00 C ATOM 166 SG CYS A 10 1.057 -0.318 0.978 1.00 0.00 S ATOM 0 H CYS A 10 -1.536 1.177 4.739 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.231 0.846 2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.117 1.246 2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.413 -0.392 3.371 1.00 0.00 H new ATOM 322 N CYS A 20 -3.699 2.691 -0.909 1.00 0.00 N ATOM 323 CA CYS A 20 -3.261 4.014 -0.574 1.00 0.00 C ATOM 324 C CYS A 20 -3.439 4.909 -1.777 1.00 0.00 C ATOM 325 O CYS A 20 -3.329 4.455 -2.932 1.00 0.00 O ATOM 326 CB CYS A 20 -1.822 4.079 0.010 1.00 0.00 C ATOM 327 SG CYS A 20 -0.461 3.635 -1.120 1.00 0.00 S ATOM 0 HA CYS A 20 -3.887 4.374 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.647 5.092 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.775 3.418 0.876 1.00 0.00 H new ATOM 332 N CYS A 21 -3.782 6.129 -1.500 1.00 0.00 N ATOM 333 CA CYS A 21 -4.076 7.161 -2.494 1.00 0.00 C ATOM 334 C CYS A 21 -3.014 7.278 -3.624 1.00 0.00 C ATOM 335 O CYS A 21 -1.849 6.925 -3.441 1.00 0.00 O ATOM 336 CB CYS A 21 -4.300 8.485 -1.771 1.00 0.00 C ATOM 337 SG CYS A 21 -5.726 8.461 -0.634 1.00 0.00 S ATOM 0 H CYS A 21 -3.874 6.465 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.984 6.868 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.401 8.739 -1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.448 9.273 -2.510 1.00 0.00 H new ATOM 342 N PRO A 22 -3.431 7.746 -4.818 1.00 0.00 N ATOM 343 CA PRO A 22 -2.561 7.839 -6.002 1.00 0.00 C ATOM 344 C PRO A 22 -1.340 8.740 -5.793 1.00 0.00 C ATOM 345 O PRO A 22 -1.372 9.709 -5.010 1.00 0.00 O ATOM 346 CB PRO A 22 -3.480 8.420 -7.088 1.00 0.00 C ATOM 347 CG PRO A 22 -4.590 9.069 -6.341 1.00 0.00 C ATOM 348 CD PRO A 22 -4.787 8.240 -5.113 1.00 0.00 C ATOM 0 HA PRO A 22 -2.139 6.866 -6.254 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.949 9.140 -7.712 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.853 7.638 -7.750 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.340 10.098 -6.083 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.499 9.103 -6.941 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.188 8.830 -4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.485 7.421 -5.288 1.00 0.00 H new ATOM 356 N GLY A 23 -0.264 8.404 -6.466 1.00 0.00 N ATOM 357 CA GLY A 23 0.952 9.178 -6.380 1.00 0.00 C ATOM 358 C GLY A 23 1.894 8.638 -5.331 1.00 0.00 C ATOM 359 O GLY A 23 3.080 9.000 -5.295 1.00 0.00 O ATOM 0 H GLY A 23 -0.207 7.594 -7.083 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.451 9.178 -7.349 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.706 10.214 -6.148 1.00 0.00 H new ATOM 363 N LEU A 24 1.388 7.764 -4.493 1.00 0.00 N ATOM 364 CA LEU A 24 2.169 7.205 -3.422 1.00 0.00 C ATOM 365 C LEU A 24 2.745 5.880 -3.845 1.00 0.00 C ATOM 366 O LEU A 24 2.243 5.233 -4.782 1.00 0.00 O ATOM 367 CB LEU A 24 1.307 7.005 -2.180 1.00 0.00 C ATOM 368 CG LEU A 24 0.436 8.201 -1.788 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.507 7.835 -0.673 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.297 9.396 -1.412 1.00 0.00 C ATOM 0 H LEU A 24 0.427 7.424 -4.536 1.00 0.00 H new ATOM 0 HA LEU A 24 2.977 7.898 -3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.660 6.143 -2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.959 6.761 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.165 8.483 -2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.115 8.701 -0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.155 7.021 -0.997 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.066 7.518 0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.656 10.234 -1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.934 9.134 -0.567 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.919 9.678 -2.262 1.00 0.00 H new ATOM 382 N ILE A 25 3.779 5.486 -3.178 1.00 0.00 N ATOM 383 CA ILE A 25 4.442 4.229 -3.428 1.00 0.00 C ATOM 384 C ILE A 25 4.605 3.473 -2.123 1.00 0.00 C ATOM 385 O ILE A 25 4.957 4.060 -1.107 1.00 0.00 O ATOM 386 CB ILE A 25 5.828 4.428 -4.114 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.690 5.452 -3.338 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.655 4.839 -5.573 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.064 5.688 -3.925 1.00 0.00 C ATOM 0 H ILE A 25 4.202 6.032 -2.428 1.00 0.00 H new ATOM 0 HA ILE A 25 3.822 3.651 -4.113 1.00 0.00 H new ATOM 0 HB ILE A 25 6.356 3.475 -4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.157 6.402 -3.300 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.802 5.108 -2.310 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.635 4.972 -6.032 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.107 4.063 -6.107 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.100 5.776 -5.624 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.598 6.419 -3.318 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.620 4.751 -3.937 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.965 6.065 -4.943 1.00 0.00 H new ATOM 401 N CYS A 26 4.302 2.207 -2.136 1.00 0.00 N ATOM 402 CA CYS A 26 4.439 1.383 -0.962 1.00 0.00 C ATOM 403 C CYS A 26 5.809 0.757 -1.006 1.00 0.00 C ATOM 404 O CYS A 26 6.046 -0.211 -1.738 1.00 0.00 O ATOM 405 CB CYS A 26 3.329 0.325 -0.909 1.00 0.00 C ATOM 406 SG CYS A 26 3.072 -0.452 0.730 1.00 0.00 S ATOM 0 H CYS A 26 3.953 1.714 -2.958 1.00 0.00 H new ATOM 0 HA CYS A 26 4.337 1.980 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.394 0.786 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.559 -0.457 -1.632 1.00 0.00 H new ATOM 411 N GLY A 27 6.719 1.361 -0.281 1.00 0.00 N ATOM 412 CA GLY A 27 8.088 0.944 -0.313 1.00 0.00 C ATOM 413 C GLY A 27 8.410 -0.066 0.753 1.00 0.00 C ATOM 414 O GLY A 27 8.367 -1.261 0.489 1.00 0.00 O ATOM 0 H GLY A 27 6.528 2.147 0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.311 0.518 -1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.732 1.815 -0.190 1.00 0.00 H new ATOM 418 N PRO A 28 8.722 0.381 1.986 1.00 0.00 N ATOM 419 CA PRO A 28 9.099 -0.528 3.065 1.00 0.00 C ATOM 420 C PRO A 28 7.936 -1.443 3.496 1.00 0.00 C ATOM 421 O PRO A 28 7.853 -2.601 3.070 1.00 0.00 O ATOM 422 CB PRO A 28 9.560 0.398 4.203 1.00 0.00 C ATOM 423 CG PRO A 28 8.957 1.741 3.897 1.00 0.00 C ATOM 424 CD PRO A 28 8.731 1.801 2.409 1.00 0.00 C ATOM 0 HA PRO A 28 9.882 -1.221 2.757 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.223 0.028 5.171 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.648 0.457 4.245 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.018 1.872 4.434 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.622 2.543 4.218 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.789 2.294 2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.521 2.361 1.908 1.00 0.00 H new ATOM 432 N PHE A 29 7.061 -0.942 4.332 1.00 0.00 N ATOM 433 CA PHE A 29 5.867 -1.675 4.696 1.00 0.00 C ATOM 434 C PHE A 29 4.650 -0.813 4.435 1.00 0.00 C ATOM 435 O PHE A 29 3.521 -1.307 4.382 1.00 0.00 O ATOM 436 CB PHE A 29 5.885 -2.103 6.177 1.00 0.00 C ATOM 437 CG PHE A 29 7.014 -3.022 6.567 1.00 0.00 C ATOM 438 CD1 PHE A 29 6.918 -4.386 6.354 1.00 0.00 C ATOM 439 CD2 PHE A 29 8.161 -2.522 7.165 1.00 0.00 C ATOM 440 CE1 PHE A 29 7.942 -5.233 6.726 1.00 0.00 C ATOM 441 CE2 PHE A 29 9.190 -3.363 7.539 1.00 0.00 C ATOM 442 CZ PHE A 29 9.079 -4.721 7.320 1.00 0.00 C ATOM 0 H PHE A 29 7.150 -0.028 4.776 1.00 0.00 H new ATOM 0 HA PHE A 29 5.830 -2.579 4.088 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.936 -1.208 6.796 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.941 -2.596 6.407 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.031 -4.793 5.891 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.251 -1.460 7.341 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.854 -6.295 6.553 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.079 -2.960 8.001 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.881 -5.383 7.613 1.00 0.00 H new ATOM 452 N VAL A 30 4.893 0.469 4.249 1.00 0.00 N ATOM 453 CA VAL A 30 3.843 1.442 4.088 1.00 0.00 C ATOM 454 C VAL A 30 4.069 2.266 2.821 1.00 0.00 C ATOM 455 O VAL A 30 5.094 2.100 2.129 1.00 0.00 O ATOM 456 CB VAL A 30 3.774 2.398 5.321 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.571 1.616 6.611 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.016 3.279 5.423 1.00 0.00 C ATOM 0 H VAL A 30 5.833 0.863 4.206 1.00 0.00 H new ATOM 0 HA VAL A 30 2.899 0.903 4.006 1.00 0.00 H new ATOM 0 HB VAL A 30 2.913 3.050 5.173 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.527 2.307 7.452 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.638 1.055 6.553 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.402 0.925 6.752 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.930 3.930 6.293 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.901 2.650 5.526 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.106 3.887 4.523 1.00 0.00 H new ATOM 468 N CYS A 31 3.135 3.141 2.535 1.00 0.00 N ATOM 469 CA CYS A 31 3.225 4.036 1.416 1.00 0.00 C ATOM 470 C CYS A 31 4.008 5.283 1.818 1.00 0.00 C ATOM 471 O CYS A 31 4.330 5.482 2.985 1.00 0.00 O ATOM 472 CB CYS A 31 1.820 4.354 0.849 1.00 0.00 C ATOM 473 SG CYS A 31 0.979 2.897 0.116 1.00 0.00 S ATOM 0 H CYS A 31 2.281 3.250 3.083 1.00 0.00 H new ATOM 0 HA CYS A 31 3.773 3.557 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.198 4.759 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.911 5.131 0.090 1.00 0.00 H new ATOM 478 N VAL A 32 4.286 6.108 0.868 1.00 0.00 N ATOM 479 CA VAL A 32 5.151 7.250 1.008 1.00 0.00 C ATOM 480 C VAL A 32 5.259 7.897 -0.354 1.00 0.00 C ATOM 481 O VAL A 32 4.584 7.422 -1.291 1.00 0.00 O ATOM 482 CB VAL A 32 6.581 6.867 1.522 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.262 5.847 0.613 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.445 8.103 1.654 1.00 0.00 C ATOM 0 H VAL A 32 3.904 6.009 -0.073 1.00 0.00 H new ATOM 0 HA VAL A 32 4.727 7.926 1.751 1.00 0.00 H new ATOM 0 HB VAL A 32 6.459 6.407 2.502 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.250 5.611 1.007 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.661 4.938 0.571 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.361 6.262 -0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.434 7.819 2.012 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.536 8.589 0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.987 8.793 2.363 1.00 0.00 H new