USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 136 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -145:sc= -0.765! (180deg=-2.36!) USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= 1.2 (180deg=1.07) USER MOD Single : A 25 CYS SG : rot 25:sc= 0.837 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.254 -7.899 -0.914 1.00 0.00 N ATOM 14 CA CYS A 2 5.317 -6.465 -0.685 1.00 0.00 C ATOM 15 C CYS A 2 4.815 -5.720 -1.912 1.00 0.00 C ATOM 16 O CYS A 2 5.174 -6.050 -3.044 1.00 0.00 O ATOM 17 CB CYS A 2 6.746 -6.046 -0.336 1.00 0.00 C ATOM 18 SG CYS A 2 7.978 -6.248 -1.666 1.00 0.00 S ATOM 0 HA CYS A 2 4.675 -6.210 0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.734 -4.999 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.074 -6.624 0.528 1.00 0.00 H new ATOM 23 N SER A 3 3.960 -4.739 -1.681 1.00 0.00 N ATOM 24 CA SER A 3 3.383 -3.953 -2.756 1.00 0.00 C ATOM 25 C SER A 3 4.385 -2.930 -3.288 1.00 0.00 C ATOM 26 O SER A 3 5.174 -2.360 -2.526 1.00 0.00 O ATOM 27 CB SER A 3 2.121 -3.249 -2.257 1.00 0.00 C ATOM 28 OG SER A 3 1.228 -4.178 -1.661 1.00 0.00 O ATOM 0 H SER A 3 3.648 -4.467 -0.749 1.00 0.00 H new ATOM 0 HA SER A 3 3.123 -4.624 -3.575 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.390 -2.480 -1.533 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.627 -2.745 -3.088 1.00 0.00 H new ATOM 0 HG SER A 3 0.428 -3.707 -1.347 1.00 0.00 H new ATOM 34 N LYS A 4 4.342 -2.700 -4.592 1.00 0.00 N ATOM 35 CA LYS A 4 5.224 -1.740 -5.237 1.00 0.00 C ATOM 36 C LYS A 4 4.700 -0.333 -4.975 1.00 0.00 C ATOM 37 O LYS A 4 3.501 -0.145 -4.777 1.00 0.00 O ATOM 38 CB LYS A 4 5.306 -2.025 -6.737 1.00 0.00 C ATOM 39 CG LYS A 4 5.678 -3.466 -7.043 1.00 0.00 C ATOM 40 CD LYS A 4 5.318 -3.853 -8.467 1.00 0.00 C ATOM 41 CE LYS A 4 5.180 -5.361 -8.603 1.00 0.00 C ATOM 42 NZ LYS A 4 4.136 -5.904 -7.689 1.00 0.00 N ATOM 0 H LYS A 4 3.699 -3.170 -5.229 1.00 0.00 H new ATOM 0 HA LYS A 4 6.230 -1.826 -4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.345 -1.797 -7.199 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.043 -1.361 -7.189 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.748 -3.606 -6.888 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.166 -4.129 -6.346 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.383 -3.371 -8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.086 -3.491 -9.151 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.928 -5.612 -9.633 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.137 -5.835 -8.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.427 -6.843 -7.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.017 -5.264 -6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.234 -5.985 -8.201 1.00 0.00 H new ATOM 56 N LYS A 5 5.596 0.641 -4.936 1.00 0.00 N ATOM 57 CA LYS A 5 5.207 2.017 -4.647 1.00 0.00 C ATOM 58 C LYS A 5 4.045 2.504 -5.504 1.00 0.00 C ATOM 59 O LYS A 5 2.963 2.762 -5.009 1.00 0.00 O ATOM 60 CB LYS A 5 6.398 2.969 -4.796 1.00 0.00 C ATOM 61 CG LYS A 5 5.996 4.432 -4.717 1.00 0.00 C ATOM 62 CD LYS A 5 7.126 5.320 -4.240 1.00 0.00 C ATOM 63 CE LYS A 5 6.691 6.775 -4.206 1.00 0.00 C ATOM 64 NZ LYS A 5 7.406 7.538 -3.147 1.00 0.00 N ATOM 0 H LYS A 5 6.594 0.508 -5.100 1.00 0.00 H new ATOM 0 HA LYS A 5 4.867 2.020 -3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.128 2.755 -4.016 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.889 2.783 -5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.665 4.768 -5.700 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.147 4.536 -4.042 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.445 5.008 -3.246 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.986 5.208 -4.900 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.880 7.234 -5.176 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.616 6.830 -4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.927 8.448 -2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.404 6.990 -2.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.387 7.710 -3.446 1.00 0.00 H new ATOM 78 N TRP A 6 4.254 2.641 -6.777 1.00 0.00 N ATOM 79 CA TRP A 6 3.195 3.125 -7.635 1.00 0.00 C ATOM 80 C TRP A 6 2.242 2.000 -8.017 1.00 0.00 C ATOM 81 O TRP A 6 1.610 2.034 -9.071 1.00 0.00 O ATOM 82 CB TRP A 6 3.794 3.813 -8.863 1.00 0.00 C ATOM 83 CG TRP A 6 4.987 4.674 -8.532 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.278 4.253 -8.373 1.00 0.00 C ATOM 85 CD2 TRP A 6 5.001 6.088 -8.285 1.00 0.00 C ATOM 86 NE1 TRP A 6 7.095 5.318 -8.085 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.336 6.455 -8.024 1.00 0.00 C ATOM 88 CE3 TRP A 6 4.021 7.082 -8.275 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.710 7.769 -7.756 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.393 8.386 -8.006 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.728 8.719 -7.753 1.00 0.00 C ATOM 0 H TRP A 6 5.133 2.430 -7.249 1.00 0.00 H new ATOM 0 HA TRP A 6 2.606 3.863 -7.090 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.090 3.056 -9.589 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.029 4.428 -9.337 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.608 3.228 -8.461 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.103 5.270 -7.940 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.988 6.836 -8.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.740 8.028 -7.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.640 9.161 -7.991 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.988 9.748 -7.551 1.00 0.00 H new ATOM 102 N GLU A 7 2.120 1.017 -7.133 1.00 0.00 N ATOM 103 CA GLU A 7 1.211 -0.093 -7.368 1.00 0.00 C ATOM 104 C GLU A 7 -0.090 0.172 -6.623 1.00 0.00 C ATOM 105 O GLU A 7 -0.076 0.706 -5.513 1.00 0.00 O ATOM 106 CB GLU A 7 1.824 -1.424 -6.928 1.00 0.00 C ATOM 107 CG GLU A 7 1.190 -2.638 -7.592 1.00 0.00 C ATOM 108 CD GLU A 7 1.906 -3.932 -7.255 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.685 -3.957 -6.279 1.00 0.00 O ATOM 110 OE2 GLU A 7 1.708 -4.935 -7.974 1.00 0.00 O ATOM 0 H GLU A 7 2.635 0.967 -6.254 1.00 0.00 H new ATOM 0 HA GLU A 7 1.016 -0.170 -8.438 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.891 -1.414 -7.152 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.726 -1.519 -5.847 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.148 -2.713 -7.282 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.192 -2.498 -8.673 1.00 0.00 H new ATOM 299 N CYS A 19 3.811 -2.856 1.889 1.00 0.00 N ATOM 300 CA CYS A 19 4.701 -2.644 0.762 1.00 0.00 C ATOM 301 C CYS A 19 6.087 -3.166 1.086 1.00 0.00 C ATOM 302 O CYS A 19 6.336 -3.637 2.196 1.00 0.00 O ATOM 303 CB CYS A 19 4.795 -1.158 0.470 1.00 0.00 C ATOM 304 SG CYS A 19 3.306 -0.446 -0.295 1.00 0.00 S ATOM 0 HA CYS A 19 4.307 -3.175 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.998 -0.629 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.646 -0.983 -0.188 1.00 0.00 H new ATOM 309 N CYS A 20 6.997 -3.065 0.132 1.00 0.00 N ATOM 310 CA CYS A 20 8.360 -3.507 0.358 1.00 0.00 C ATOM 311 C CYS A 20 8.998 -2.577 1.370 1.00 0.00 C ATOM 312 O CYS A 20 8.579 -1.423 1.485 1.00 0.00 O ATOM 313 CB CYS A 20 9.150 -3.510 -0.945 1.00 0.00 C ATOM 314 SG CYS A 20 8.294 -4.347 -2.327 1.00 0.00 S ATOM 0 H CYS A 20 6.818 -2.685 -0.797 1.00 0.00 H new ATOM 0 HA CYS A 20 8.360 -4.528 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.362 -2.480 -1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.110 -3.998 -0.776 1.00 0.00 H new ATOM 319 N PRO A 21 9.987 -3.053 2.136 1.00 0.00 N ATOM 320 CA PRO A 21 10.634 -2.235 3.152 1.00 0.00 C ATOM 321 C PRO A 21 11.080 -0.893 2.611 1.00 0.00 C ATOM 322 O PRO A 21 11.964 -0.798 1.759 1.00 0.00 O ATOM 323 CB PRO A 21 11.822 -3.070 3.590 1.00 0.00 C ATOM 324 CG PRO A 21 11.402 -4.476 3.325 1.00 0.00 C ATOM 325 CD PRO A 21 10.536 -4.416 2.092 1.00 0.00 C ATOM 0 HA PRO A 21 9.957 -1.993 3.971 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.719 -2.810 3.028 1.00 0.00 H new ATOM 0 HB3 PRO A 21 12.050 -2.915 4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.267 -5.120 3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.851 -4.886 4.171 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.114 -4.588 1.184 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.748 -5.169 2.116 1.00 0.00 H new ATOM 333 N GLY A 22 10.427 0.130 3.108 1.00 0.00 N ATOM 334 CA GLY A 22 10.707 1.481 2.687 1.00 0.00 C ATOM 335 C GLY A 22 9.480 2.175 2.125 1.00 0.00 C ATOM 336 O GLY A 22 9.363 3.395 2.215 1.00 0.00 O ATOM 0 H GLY A 22 9.692 0.050 3.811 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.088 2.051 3.534 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.493 1.468 1.931 1.00 0.00 H new ATOM 340 N LEU A 23 8.570 1.402 1.538 1.00 0.00 N ATOM 341 CA LEU A 23 7.362 1.955 0.952 1.00 0.00 C ATOM 342 C LEU A 23 6.153 1.670 1.841 1.00 0.00 C ATOM 343 O LEU A 23 6.108 0.644 2.528 1.00 0.00 O ATOM 344 CB LEU A 23 7.155 1.353 -0.437 1.00 0.00 C ATOM 345 CG LEU A 23 8.367 1.440 -1.368 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.133 0.620 -2.626 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.665 2.889 -1.723 1.00 0.00 C ATOM 0 H LEU A 23 8.651 0.388 1.458 1.00 0.00 H new ATOM 0 HA LEU A 23 7.469 3.036 0.866 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.877 0.305 -0.324 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.314 1.857 -0.913 1.00 0.00 H new ATOM 0 HG LEU A 23 9.231 1.030 -0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.005 0.694 -3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.969 -0.423 -2.355 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.256 1.000 -3.150 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.530 2.931 -2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.802 3.326 -2.225 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.878 3.450 -0.813 1.00 0.00 H new ATOM 359 N ILE A 24 5.176 2.570 1.828 1.00 0.00 N ATOM 360 CA ILE A 24 3.967 2.404 2.634 1.00 0.00 C ATOM 361 C ILE A 24 2.708 2.788 1.849 1.00 0.00 C ATOM 362 O ILE A 24 2.681 3.808 1.160 1.00 0.00 O ATOM 363 CB ILE A 24 4.022 3.242 3.934 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.413 4.693 3.626 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.990 2.620 4.932 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.389 5.603 4.836 1.00 0.00 C ATOM 0 H ILE A 24 5.195 3.423 1.269 1.00 0.00 H new ATOM 0 HA ILE A 24 3.919 1.347 2.895 1.00 0.00 H new ATOM 0 HB ILE A 24 3.028 3.247 4.382 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.413 4.706 3.193 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.734 5.090 2.871 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.015 3.223 5.839 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.661 1.610 5.177 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.988 2.581 4.495 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.677 6.611 4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.384 5.622 5.257 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.089 5.232 5.584 1.00 0.00 H new ATOM 378 N CYS A 25 1.670 1.957 1.955 1.00 0.00 N ATOM 379 CA CYS A 25 0.402 2.209 1.259 1.00 0.00 C ATOM 380 C CYS A 25 -0.244 3.513 1.731 1.00 0.00 C ATOM 381 O CYS A 25 -0.138 3.886 2.900 1.00 0.00 O ATOM 382 CB CYS A 25 -0.581 1.052 1.470 1.00 0.00 C ATOM 383 SG CYS A 25 -0.242 -0.430 0.463 1.00 0.00 S ATOM 0 H CYS A 25 1.680 1.104 2.515 1.00 0.00 H new ATOM 0 HA CYS A 25 0.633 2.295 0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.568 0.770 2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.588 1.404 1.247 1.00 0.00 H new ATOM 0 HG CYS A 25 1.019 -0.462 0.149 1.00 0.00 H new ATOM 388 N GLY A 26 -0.914 4.199 0.811 1.00 0.00 N ATOM 389 CA GLY A 26 -1.566 5.450 1.134 1.00 0.00 C ATOM 390 C GLY A 26 -2.808 5.697 0.290 1.00 0.00 C ATOM 391 O GLY A 26 -3.819 5.018 0.458 1.00 0.00 O ATOM 0 H GLY A 26 -1.016 3.905 -0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.842 5.450 2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.863 6.270 0.988 1.00 0.00 H new ATOM 395 N PRO A 27 -2.765 6.686 -0.622 1.00 0.00 N ATOM 396 CA PRO A 27 -3.904 7.041 -1.490 1.00 0.00 C ATOM 397 C PRO A 27 -4.187 6.010 -2.588 1.00 0.00 C ATOM 398 O PRO A 27 -4.069 6.306 -3.775 1.00 0.00 O ATOM 399 CB PRO A 27 -3.480 8.378 -2.099 1.00 0.00 C ATOM 400 CG PRO A 27 -1.991 8.346 -2.086 1.00 0.00 C ATOM 401 CD PRO A 27 -1.597 7.557 -0.868 1.00 0.00 C ATOM 0 HA PRO A 27 -4.834 7.083 -0.924 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.865 8.491 -3.113 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.863 9.217 -1.518 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.604 7.881 -2.993 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.581 9.355 -2.045 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.693 6.974 -1.044 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.396 8.208 -0.017 1.00 0.00 H new ATOM 409 N PHE A 28 -4.555 4.804 -2.166 1.00 0.00 N ATOM 410 CA PHE A 28 -4.866 3.690 -3.072 1.00 0.00 C ATOM 411 C PHE A 28 -3.633 3.271 -3.870 1.00 0.00 C ATOM 412 O PHE A 28 -3.733 2.603 -4.895 1.00 0.00 O ATOM 413 CB PHE A 28 -6.049 4.022 -4.012 1.00 0.00 C ATOM 414 CG PHE A 28 -7.381 4.086 -3.313 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.629 5.032 -2.330 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.388 3.190 -3.641 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.853 5.086 -1.691 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.613 3.239 -3.004 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.846 4.188 -2.028 1.00 0.00 C ATOM 0 H PHE A 28 -4.648 4.565 -1.179 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.173 2.847 -2.453 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.858 4.979 -4.498 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.098 3.269 -4.799 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.855 5.736 -2.060 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.212 2.445 -4.403 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -9.033 5.830 -0.929 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.388 2.535 -3.269 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.803 4.228 -1.529 1.00 0.00 H new ATOM 429 N VAL A 29 -2.465 3.630 -3.352 1.00 0.00 N ATOM 430 CA VAL A 29 -1.185 3.279 -3.953 1.00 0.00 C ATOM 431 C VAL A 29 -0.178 3.192 -2.829 1.00 0.00 C ATOM 432 O VAL A 29 -0.560 3.151 -1.661 1.00 0.00 O ATOM 433 CB VAL A 29 -0.688 4.314 -5.010 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.563 4.300 -6.254 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.633 5.715 -4.415 1.00 0.00 C ATOM 0 H VAL A 29 -2.379 4.178 -2.496 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.303 2.336 -4.486 1.00 0.00 H new ATOM 0 HB VAL A 29 0.320 4.023 -5.304 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.189 5.032 -6.970 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.539 3.308 -6.704 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.588 4.550 -5.981 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.284 6.418 -5.171 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.628 6.007 -4.080 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.052 5.724 -3.567 1.00 0.00 H new ATOM 445 N CYS A 30 1.082 3.190 -3.163 1.00 0.00 N ATOM 446 CA CYS A 30 2.127 3.135 -2.164 1.00 0.00 C ATOM 447 C CYS A 30 3.063 4.323 -2.366 1.00 0.00 C ATOM 448 O CYS A 30 3.137 4.883 -3.461 1.00 0.00 O ATOM 449 CB CYS A 30 2.885 1.811 -2.278 1.00 0.00 C ATOM 450 SG CYS A 30 3.904 1.414 -0.831 1.00 0.00 S ATOM 0 H CYS A 30 1.418 3.226 -4.125 1.00 0.00 H new ATOM 0 HA CYS A 30 1.696 3.189 -1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.167 1.006 -2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.524 1.845 -3.161 1.00 0.00 H new ATOM 455 N VAL A 31 3.764 4.728 -1.326 1.00 0.00 N ATOM 456 CA VAL A 31 4.676 5.854 -1.432 1.00 0.00 C ATOM 457 C VAL A 31 5.959 5.563 -0.676 1.00 0.00 C ATOM 458 O VAL A 31 5.944 4.650 0.171 1.00 0.00 O ATOM 459 CB VAL A 31 4.056 7.170 -0.897 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.912 7.638 -1.785 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.583 7.002 0.540 1.00 0.00 C ATOM 462 OXT VAL A 31 6.974 6.240 -0.957 1.00 0.00 O ATOM 0 H VAL A 31 3.722 4.298 -0.402 1.00 0.00 H new ATOM 0 HA VAL A 31 4.887 5.990 -2.493 1.00 0.00 H new ATOM 0 HB VAL A 31 4.833 7.934 -0.915 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.496 8.563 -1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.283 7.813 -2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.136 6.873 -1.812 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.152 7.939 0.893 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.829 6.216 0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.429 6.731 1.172 1.00 0.00 H new