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= -0.0797 K(o=-0.08,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 -9.448 6.961 -0.211 1.00 0.00 N ATOM 38 CA CYS A 3 -8.301 6.116 -0.288 1.00 0.00 C ATOM 39 C CYS A 3 -7.527 6.315 0.979 1.00 0.00 C ATOM 40 O CYS A 3 -7.887 7.190 1.787 1.00 0.00 O ATOM 41 CB CYS A 3 -7.470 6.475 -1.525 1.00 0.00 C ATOM 42 SG CYS A 3 -7.072 8.256 -1.675 1.00 0.00 S ATOM 0 HA CYS A 3 -8.580 5.067 -0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.540 5.908 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.012 6.160 -2.416 1.00 0.00 H new ATOM 47 N GLN A 4 -6.485 5.565 1.182 1.00 0.00 N ATOM 48 CA GLN A 4 -5.792 5.675 2.420 1.00 0.00 C ATOM 49 C GLN A 4 -4.509 6.407 2.228 1.00 0.00 C ATOM 50 O GLN A 4 -3.908 6.363 1.135 1.00 0.00 O ATOM 51 CB GLN A 4 -5.574 4.324 3.072 1.00 0.00 C ATOM 52 CG GLN A 4 -4.522 3.462 2.445 1.00 0.00 C ATOM 53 CD GLN A 4 -4.328 2.183 3.208 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.501 2.137 4.409 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.999 1.141 2.530 1.00 0.00 N ATOM 0 H GLN A 4 -6.107 4.887 0.521 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.416 6.249 3.105 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.311 4.484 4.118 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.518 3.779 3.061 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.803 3.234 1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.580 4.008 2.404 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.861 1.211 1.522 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.876 0.244 3.000 1.00 0.00 H new ATOM 64 N GLU A 5 -4.095 7.052 3.270 1.00 0.00 N ATOM 65 CA GLU A 5 -2.916 7.871 3.273 1.00 0.00 C ATOM 66 C GLU A 5 -1.646 7.047 3.122 1.00 0.00 C ATOM 67 O GLU A 5 -1.667 5.805 3.176 1.00 0.00 O ATOM 68 CB GLU A 5 -2.859 8.714 4.530 1.00 0.00 C ATOM 69 CG GLU A 5 -3.975 9.726 4.645 1.00 0.00 C ATOM 70 CD GLU A 5 -3.874 10.554 5.893 1.00 0.00 C ATOM 71 OE1 GLU A 5 -4.231 10.060 6.977 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.454 11.723 5.822 1.00 0.00 O ATOM 0 H GLU A 5 -4.577 7.026 4.169 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.977 8.531 2.408 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.889 8.055 5.398 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.904 9.238 4.560 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.957 10.382 3.775 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.934 9.208 4.633 1.00 0.00 H new ATOM 79 N LYS A 6 -0.556 7.736 2.943 1.00 0.00 N ATOM 80 CA LYS A 6 0.704 7.115 2.685 1.00 0.00 C ATOM 81 C LYS A 6 1.263 6.394 3.903 1.00 0.00 C ATOM 82 O LYS A 6 1.535 5.215 3.838 1.00 0.00 O ATOM 83 CB LYS A 6 1.706 8.138 2.078 1.00 0.00 C ATOM 84 CG LYS A 6 1.920 9.348 2.949 1.00 0.00 C ATOM 85 CD LYS A 6 2.448 10.585 2.214 1.00 0.00 C ATOM 86 CE LYS A 6 3.852 10.425 1.678 1.00 0.00 C ATOM 87 NZ LYS A 6 4.325 11.672 1.041 1.00 0.00 N ATOM 0 H LYS A 6 -0.520 8.755 2.973 1.00 0.00 H new ATOM 0 HA LYS A 6 0.541 6.335 1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.663 7.644 1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.340 8.460 1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.976 9.604 3.429 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.621 9.088 3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.778 10.818 1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.424 11.437 2.893 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.525 10.150 2.490 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.877 9.611 0.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.291 11.534 0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.695 11.919 0.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.322 12.442 1.740 1.00 0.00 H new ATOM 101 N TRP A 7 1.296 7.043 5.022 1.00 0.00 N ATOM 102 CA TRP A 7 1.929 6.473 6.200 1.00 0.00 C ATOM 103 C TRP A 7 1.056 5.439 6.932 1.00 0.00 C ATOM 104 O TRP A 7 1.314 5.105 8.098 1.00 0.00 O ATOM 105 CB TRP A 7 2.422 7.584 7.129 1.00 0.00 C ATOM 106 CG TRP A 7 3.445 8.468 6.468 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.276 9.754 6.052 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.786 8.114 6.108 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.426 10.216 5.464 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.363 9.238 5.493 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.555 6.962 6.252 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.663 9.244 5.024 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.849 6.969 5.782 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.389 8.107 5.177 1.00 0.00 C ATOM 0 H TRP A 7 0.895 7.971 5.160 1.00 0.00 H new ATOM 0 HA TRP A 7 2.793 5.906 5.854 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.574 8.190 7.450 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.854 7.140 8.026 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.368 10.327 6.168 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.555 11.147 5.068 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.145 6.081 6.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.085 10.120 4.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.456 6.081 5.882 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.409 8.081 4.822 1.00 0.00 H new ATOM 125 N GLU A 8 0.081 4.881 6.226 1.00 0.00 N ATOM 126 CA GLU A 8 -0.772 3.855 6.765 1.00 0.00 C ATOM 127 C GLU A 8 -0.081 2.533 6.609 1.00 0.00 C ATOM 128 O GLU A 8 0.987 2.472 6.023 1.00 0.00 O ATOM 129 CB GLU A 8 -2.113 3.822 6.049 1.00 0.00 C ATOM 130 CG GLU A 8 -2.992 5.010 6.331 1.00 0.00 C ATOM 131 CD GLU A 8 -3.278 5.170 7.810 1.00 0.00 C ATOM 132 OE1 GLU A 8 -3.903 4.278 8.416 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.880 6.199 8.399 1.00 0.00 O ATOM 0 H GLU A 8 -0.133 5.135 5.262 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.962 4.066 7.817 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.937 3.761 4.975 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.644 2.915 6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.511 5.913 5.956 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.932 4.901 5.790 1.00 0.00 H new ATOM 140 N TYR A 9 -0.706 1.467 7.052 1.00 0.00 N ATOM 141 CA TYR A 9 -0.085 0.151 6.958 1.00 0.00 C ATOM 142 C TYR A 9 -0.102 -0.369 5.525 1.00 0.00 C ATOM 143 O TYR A 9 0.430 -1.433 5.246 1.00 0.00 O ATOM 144 CB TYR A 9 -0.729 -0.848 7.920 1.00 0.00 C ATOM 145 CG TYR A 9 -0.651 -0.417 9.362 1.00 0.00 C ATOM 146 CD1 TYR A 9 0.547 -0.472 10.059 1.00 0.00 C ATOM 147 CD2 TYR A 9 -1.770 0.053 10.025 1.00 0.00 C ATOM 148 CE1 TYR A 9 0.624 -0.066 11.371 1.00 0.00 C ATOM 149 CE2 TYR A 9 -1.702 0.457 11.334 1.00 0.00 C ATOM 150 CZ TYR A 9 -0.502 0.398 12.004 1.00 0.00 C ATOM 151 OH TYR A 9 -0.428 0.820 13.307 1.00 0.00 O ATOM 0 H TYR A 9 -1.633 1.476 7.477 1.00 0.00 H new ATOM 0 HA TYR A 9 0.957 0.263 7.257 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.775 -0.986 7.645 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.240 -1.816 7.810 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.434 -0.839 9.564 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.714 0.103 9.503 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.565 -0.112 11.900 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.587 0.820 11.836 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.313 1.119 13.605 1.00 0.00 H new ATOM 161 N CYS A 10 -0.794 0.375 4.640 1.00 0.00 N ATOM 162 CA CYS A 10 -0.799 0.140 3.194 1.00 0.00 C ATOM 163 C CYS A 10 -1.647 -1.093 2.809 1.00 0.00 C ATOM 164 O CYS A 10 -1.887 -1.364 1.638 1.00 0.00 O ATOM 165 CB CYS A 10 0.675 0.091 2.674 1.00 0.00 C ATOM 166 SG CYS A 10 0.924 -0.265 0.889 1.00 0.00 S ATOM 0 H CYS A 10 -1.372 1.167 4.920 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.293 0.971 2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.144 1.050 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.211 -0.666 3.247 1.00 0.00 H new ATOM 322 N CYS A 20 -3.144 2.402 -1.709 1.00 0.00 N ATOM 323 CA CYS A 20 -3.274 3.626 -0.974 1.00 0.00 C ATOM 324 C CYS A 20 -3.626 4.685 -1.995 1.00 0.00 C ATOM 325 O CYS A 20 -3.898 4.332 -3.157 1.00 0.00 O ATOM 326 CB CYS A 20 -1.970 3.949 -0.180 1.00 0.00 C ATOM 327 SG CYS A 20 -0.415 3.919 -1.146 1.00 0.00 S ATOM 0 HA CYS A 20 -4.052 3.566 -0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.077 4.936 0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.880 3.235 0.638 1.00 0.00 H new ATOM 332 N CYS A 21 -3.705 5.923 -1.593 1.00 0.00 N ATOM 333 CA CYS A 21 -3.996 7.014 -2.520 1.00 0.00 C ATOM 334 C CYS A 21 -2.980 7.061 -3.699 1.00 0.00 C ATOM 335 O CYS A 21 -1.825 6.592 -3.572 1.00 0.00 O ATOM 336 CB CYS A 21 -4.027 8.340 -1.767 1.00 0.00 C ATOM 337 SG CYS A 21 -5.394 8.509 -0.565 1.00 0.00 S ATOM 0 H CYS A 21 -3.573 6.217 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.978 6.834 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.081 8.464 -1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.097 9.151 -2.492 1.00 0.00 H new ATOM 342 N PRO A 22 -3.402 7.577 -4.864 1.00 0.00 N ATOM 343 CA PRO A 22 -2.555 7.642 -6.049 1.00 0.00 C ATOM 344 C PRO A 22 -1.390 8.609 -5.867 1.00 0.00 C ATOM 345 O PRO A 22 -1.496 9.621 -5.158 1.00 0.00 O ATOM 346 CB PRO A 22 -3.492 8.135 -7.155 1.00 0.00 C ATOM 347 CG PRO A 22 -4.578 8.846 -6.439 1.00 0.00 C ATOM 348 CD PRO A 22 -4.740 8.143 -5.121 1.00 0.00 C ATOM 0 HA PRO A 22 -2.101 6.676 -6.271 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.973 8.799 -7.847 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.883 7.304 -7.743 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.325 9.896 -6.292 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.505 8.819 -7.012 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.042 8.833 -4.333 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.502 7.365 -5.172 1.00 0.00 H new ATOM 356 N GLY A 23 -0.283 8.271 -6.463 1.00 0.00 N ATOM 357 CA GLY A 23 0.896 9.091 -6.391 1.00 0.00 C ATOM 358 C GLY A 23 1.862 8.566 -5.369 1.00 0.00 C ATOM 359 O GLY A 23 3.053 8.880 -5.393 1.00 0.00 O ATOM 0 H GLY A 23 -0.170 7.419 -7.013 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.379 9.125 -7.368 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.616 10.114 -6.139 1.00 0.00 H new ATOM 363 N LEU A 24 1.359 7.751 -4.480 1.00 0.00 N ATOM 364 CA LEU A 24 2.157 7.200 -3.419 1.00 0.00 C ATOM 365 C LEU A 24 2.717 5.878 -3.850 1.00 0.00 C ATOM 366 O LEU A 24 2.205 5.251 -4.787 1.00 0.00 O ATOM 367 CB LEU A 24 1.306 6.977 -2.180 1.00 0.00 C ATOM 368 CG LEU A 24 0.394 8.131 -1.790 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.529 7.712 -0.678 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.208 9.356 -1.399 1.00 0.00 C ATOM 0 H LEU A 24 0.384 7.451 -4.472 1.00 0.00 H new ATOM 0 HA LEU A 24 2.961 7.900 -3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.692 6.090 -2.338 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.968 6.761 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.214 8.402 -2.653 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.176 8.547 -0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.139 6.872 -1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.059 7.414 0.190 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.535 10.168 -1.124 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.848 9.112 -0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.826 9.667 -2.242 1.00 0.00 H new ATOM 382 N ILE A 25 3.737 5.464 -3.187 1.00 0.00 N ATOM 383 CA ILE A 25 4.360 4.190 -3.427 1.00 0.00 C ATOM 384 C ILE A 25 4.493 3.458 -2.110 1.00 0.00 C ATOM 385 O ILE A 25 4.802 4.070 -1.090 1.00 0.00 O ATOM 386 CB ILE A 25 5.760 4.338 -4.091 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.648 5.318 -3.294 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.623 4.766 -5.548 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.053 5.467 -3.827 1.00 0.00 C ATOM 0 H ILE A 25 4.179 6.005 -2.444 1.00 0.00 H new ATOM 0 HA ILE A 25 3.733 3.628 -4.119 1.00 0.00 H new ATOM 0 HB ILE A 25 6.251 3.365 -4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.170 6.298 -3.287 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.700 4.981 -2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.613 4.864 -5.993 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.051 4.016 -6.095 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.106 5.724 -5.599 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.604 6.174 -3.207 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.554 4.499 -3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.016 5.836 -4.852 1.00 0.00 H new ATOM 401 N CYS A 26 4.202 2.194 -2.108 1.00 0.00 N ATOM 402 CA CYS A 26 4.341 1.395 -0.921 1.00 0.00 C ATOM 403 C CYS A 26 5.772 0.898 -0.890 1.00 0.00 C ATOM 404 O CYS A 26 6.149 -0.026 -1.624 1.00 0.00 O ATOM 405 CB CYS A 26 3.310 0.264 -0.930 1.00 0.00 C ATOM 406 SG CYS A 26 2.952 -0.497 0.691 1.00 0.00 S ATOM 0 H CYS A 26 3.862 1.685 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 26 4.146 1.967 -0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.378 0.650 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.659 -0.515 -1.607 1.00 0.00 H new ATOM 411 N GLY A 27 6.580 1.574 -0.100 1.00 0.00 N ATOM 412 CA GLY A 27 7.998 1.343 -0.095 1.00 0.00 C ATOM 413 C GLY A 27 8.420 0.223 0.819 1.00 0.00 C ATOM 414 O GLY A 27 8.580 -0.913 0.358 1.00 0.00 O ATOM 0 H GLY A 27 6.268 2.294 0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.325 1.116 -1.110 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.506 2.259 0.207 1.00 0.00 H new ATOM 418 N PRO A 28 8.622 0.490 2.118 1.00 0.00 N ATOM 419 CA PRO A 28 9.048 -0.536 3.046 1.00 0.00 C ATOM 420 C PRO A 28 7.881 -1.454 3.417 1.00 0.00 C ATOM 421 O PRO A 28 7.828 -2.614 2.995 1.00 0.00 O ATOM 422 CB PRO A 28 9.564 0.244 4.267 1.00 0.00 C ATOM 423 CG PRO A 28 9.403 1.707 3.938 1.00 0.00 C ATOM 424 CD PRO A 28 8.457 1.796 2.775 1.00 0.00 C ATOM 0 HA PRO A 28 9.813 -1.189 2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.999 -0.017 5.162 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.608 0.004 4.468 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.012 2.254 4.796 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.365 2.154 3.687 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.430 1.957 3.101 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.713 2.619 2.108 1.00 0.00 H new ATOM 432 N PHE A 29 6.965 -0.939 4.195 1.00 0.00 N ATOM 433 CA PHE A 29 5.742 -1.637 4.531 1.00 0.00 C ATOM 434 C PHE A 29 4.573 -0.676 4.352 1.00 0.00 C ATOM 435 O PHE A 29 3.432 -1.080 4.190 1.00 0.00 O ATOM 436 CB PHE A 29 5.807 -2.143 5.989 1.00 0.00 C ATOM 437 CG PHE A 29 4.614 -2.959 6.436 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.493 -4.285 6.066 1.00 0.00 C ATOM 439 CD2 PHE A 29 3.627 -2.399 7.234 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.415 -5.041 6.479 1.00 0.00 C ATOM 441 CE2 PHE A 29 2.545 -3.149 7.649 1.00 0.00 C ATOM 442 CZ PHE A 29 2.439 -4.471 7.272 1.00 0.00 C ATOM 0 H PHE A 29 7.043 -0.015 4.619 1.00 0.00 H new ATOM 0 HA PHE A 29 5.610 -2.500 3.878 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.707 -2.747 6.108 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.909 -1.284 6.652 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.253 -4.736 5.445 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.706 -1.365 7.534 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.335 -6.076 6.183 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.782 -2.701 8.268 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.594 -5.060 7.597 1.00 0.00 H new ATOM 452 N VAL A 30 4.884 0.593 4.366 1.00 0.00 N ATOM 453 CA VAL A 30 3.899 1.633 4.264 1.00 0.00 C ATOM 454 C VAL A 30 4.051 2.361 2.937 1.00 0.00 C ATOM 455 O VAL A 30 5.032 2.147 2.200 1.00 0.00 O ATOM 456 CB VAL A 30 4.070 2.661 5.427 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.930 1.983 6.781 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.414 3.381 5.337 1.00 0.00 C ATOM 0 H VAL A 30 5.841 0.936 4.450 1.00 0.00 H new ATOM 0 HA VAL A 30 2.911 1.177 4.326 1.00 0.00 H new ATOM 0 HB VAL A 30 3.276 3.401 5.326 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.054 2.722 7.573 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.942 1.528 6.860 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.694 1.212 6.882 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.503 4.090 6.160 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.222 2.652 5.397 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.478 3.916 4.389 1.00 0.00 H new ATOM 468 N CYS A 31 3.109 3.209 2.641 1.00 0.00 N ATOM 469 CA CYS A 31 3.188 4.064 1.499 1.00 0.00 C ATOM 470 C CYS A 31 3.965 5.315 1.880 1.00 0.00 C ATOM 471 O CYS A 31 4.257 5.553 3.051 1.00 0.00 O ATOM 472 CB CYS A 31 1.793 4.397 0.931 1.00 0.00 C ATOM 473 SG CYS A 31 0.927 3.019 0.106 1.00 0.00 S ATOM 0 H CYS A 31 2.259 3.325 3.192 1.00 0.00 H new ATOM 0 HA CYS A 31 3.716 3.547 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.166 4.760 1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.897 5.216 0.219 1.00 0.00 H new ATOM 478 N VAL A 32 4.266 6.097 0.915 1.00 0.00 N ATOM 479 CA VAL A 32 5.116 7.252 1.036 1.00 0.00 C ATOM 480 C VAL A 32 5.246 7.854 -0.347 1.00 0.00 C ATOM 481 O VAL A 32 4.558 7.372 -1.273 1.00 0.00 O ATOM 482 CB VAL A 32 6.538 6.888 1.583 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.226 5.825 0.724 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.406 8.124 1.671 1.00 0.00 C ATOM 0 H VAL A 32 3.917 5.956 -0.033 1.00 0.00 H new ATOM 0 HA VAL A 32 4.674 7.951 1.747 1.00 0.00 H new ATOM 0 HB VAL A 32 6.403 6.473 2.582 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.209 5.602 1.139 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.622 4.918 0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.338 6.197 -0.295 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.390 7.851 2.053 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.511 8.566 0.680 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.943 8.846 2.343 1.00 0.00 H new