USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 180 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.166 X(o=-0.17,f=-0.011) USER MOD Single : A 26 SER OG : rot 180:sc= -0.403 USER MOD Single : A 28 SER OG : rot 180:sc= 0.00606 USER MOD Single : A 32 ASN : amide:sc= -0.364 X(o=-0.36,f=0) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.717 F(o=-2.1!,f=-0.72) USER MOD Single : A 35 LYS NZ :NH3+ -124:sc= -2.28! (180deg=-5.47!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 0.802 -10.565 -5.042 1.00 0.00 N ATOM 33 CA LYS A 3 1.356 -11.400 -3.985 1.00 0.00 C ATOM 34 C LYS A 3 0.254 -12.173 -3.268 1.00 0.00 C ATOM 35 O LYS A 3 0.329 -13.393 -3.123 1.00 0.00 O ATOM 36 CB LYS A 3 2.127 -10.536 -2.983 1.00 0.00 C ATOM 37 CG LYS A 3 3.542 -11.020 -2.721 1.00 0.00 C ATOM 38 CD LYS A 3 4.248 -10.143 -1.699 1.00 0.00 C ATOM 39 CE LYS A 3 5.108 -9.084 -2.370 1.00 0.00 C ATOM 40 NZ LYS A 3 6.533 -9.175 -1.946 1.00 0.00 N ATOM 0 HA LYS A 3 2.039 -12.118 -4.439 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.166 -9.512 -3.354 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.580 -10.513 -2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.516 -12.049 -2.363 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.106 -11.021 -3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.509 -9.661 -1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.871 -10.763 -1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.043 -9.196 -3.452 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.720 -8.095 -2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.086 -8.436 -2.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.598 -9.043 -0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.912 -10.110 -2.199 1.00 0.00 H new ATOM 54 N SER A 4 -0.769 -11.453 -2.821 1.00 0.00 N ATOM 55 CA SER A 4 -1.889 -12.069 -2.118 1.00 0.00 C ATOM 56 C SER A 4 -3.198 -11.361 -2.454 1.00 0.00 C ATOM 57 O SER A 4 -4.020 -11.882 -3.208 1.00 0.00 O ATOM 58 CB SER A 4 -1.650 -12.032 -0.607 1.00 0.00 C ATOM 59 OG SER A 4 -0.607 -12.917 -0.233 1.00 0.00 O ATOM 0 H SER A 4 -0.846 -10.442 -2.933 1.00 0.00 H new ATOM 0 HA SER A 4 -1.964 -13.107 -2.443 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.397 -11.017 -0.300 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.567 -12.304 -0.084 1.00 0.00 H new ATOM 0 HG SER A 4 -0.473 -12.873 0.737 1.00 0.00 H new ATOM 65 N GLY A 5 -3.385 -10.173 -1.888 1.00 0.00 N ATOM 66 CA GLY A 5 -4.594 -9.414 -2.141 1.00 0.00 C ATOM 67 C GLY A 5 -4.435 -8.437 -3.284 1.00 0.00 C ATOM 68 O GLY A 5 -3.929 -8.789 -4.349 1.00 0.00 O ATOM 0 H GLY A 5 -2.720 -9.723 -1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.410 -10.101 -2.365 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.874 -8.870 -1.239 1.00 0.00 H new ATOM 72 N SER A 6 -4.872 -7.206 -3.061 1.00 0.00 N ATOM 73 CA SER A 6 -4.782 -6.167 -4.071 1.00 0.00 C ATOM 74 C SER A 6 -4.634 -4.797 -3.418 1.00 0.00 C ATOM 75 O SER A 6 -4.509 -4.686 -2.198 1.00 0.00 O ATOM 76 CB SER A 6 -6.024 -6.192 -4.965 1.00 0.00 C ATOM 77 OG SER A 6 -7.211 -6.210 -4.190 1.00 0.00 O ATOM 0 H SER A 6 -5.295 -6.903 -2.183 1.00 0.00 H new ATOM 0 HA SER A 6 -3.901 -6.356 -4.684 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.025 -5.318 -5.616 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.994 -7.070 -5.610 1.00 0.00 H new ATOM 0 HG SER A 6 -7.990 -6.224 -4.785 1.00 0.00 H new ATOM 83 N CYS A 7 -4.651 -3.761 -4.242 1.00 0.00 N ATOM 84 CA CYS A 7 -4.521 -2.390 -3.762 1.00 0.00 C ATOM 85 C CYS A 7 -5.825 -1.913 -3.123 1.00 0.00 C ATOM 86 O CYS A 7 -6.909 -2.173 -3.646 1.00 0.00 O ATOM 87 CB CYS A 7 -4.131 -1.463 -4.918 1.00 0.00 C ATOM 88 SG CYS A 7 -4.069 0.306 -4.481 1.00 0.00 S ATOM 0 H CYS A 7 -4.754 -3.843 -5.253 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.738 -2.364 -3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.154 -1.765 -5.296 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.843 -1.598 -5.732 1.00 0.00 H new ATOM 93 N PRO A 8 -5.741 -1.205 -1.981 1.00 0.00 N ATOM 94 CA PRO A 8 -6.927 -0.697 -1.283 1.00 0.00 C ATOM 95 C PRO A 8 -7.632 0.403 -2.070 1.00 0.00 C ATOM 96 O PRO A 8 -7.085 0.941 -3.032 1.00 0.00 O ATOM 97 CB PRO A 8 -6.362 -0.141 0.027 1.00 0.00 C ATOM 98 CG PRO A 8 -4.939 0.177 -0.276 1.00 0.00 C ATOM 99 CD PRO A 8 -4.491 -0.844 -1.284 1.00 0.00 C ATOM 0 HA PRO A 8 -7.679 -1.473 -1.140 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.906 0.748 0.347 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.441 -0.871 0.833 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.841 1.187 -0.674 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.328 0.129 0.625 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.752 -0.433 -1.971 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.034 -1.709 -0.804 1.00 0.00 H new ATOM 316 N LEU A 23 9.101 4.872 -4.606 1.00 0.00 N ATOM 317 CA LEU A 23 10.107 4.014 -3.991 1.00 0.00 C ATOM 318 C LEU A 23 10.040 2.597 -4.553 1.00 0.00 C ATOM 319 O LEU A 23 11.068 1.989 -4.848 1.00 0.00 O ATOM 320 CB LEU A 23 9.926 3.989 -2.478 1.00 0.00 C ATOM 321 CG LEU A 23 11.115 4.519 -1.676 1.00 0.00 C ATOM 322 CD1 LEU A 23 10.639 5.200 -0.402 1.00 0.00 C ATOM 323 CD2 LEU A 23 12.081 3.389 -1.349 1.00 0.00 C ATOM 0 HA LEU A 23 11.089 4.425 -4.225 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.044 4.577 -2.223 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.726 2.963 -2.168 1.00 0.00 H new ATOM 0 HG LEU A 23 11.640 5.257 -2.283 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.499 5.571 0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.985 6.034 -0.658 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.091 4.484 0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.922 3.783 -0.778 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.567 2.629 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.447 2.944 -2.274 1.00 0.00 H new ATOM 335 N CYS A 24 8.825 2.079 -4.697 1.00 0.00 N ATOM 336 CA CYS A 24 8.628 0.733 -5.222 1.00 0.00 C ATOM 337 C CYS A 24 8.152 0.775 -6.670 1.00 0.00 C ATOM 338 O CYS A 24 7.616 1.784 -7.129 1.00 0.00 O ATOM 339 CB CYS A 24 7.615 -0.030 -4.367 1.00 0.00 C ATOM 340 SG CYS A 24 5.977 0.762 -4.273 1.00 0.00 S ATOM 0 H CYS A 24 7.963 2.570 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 24 9.587 0.217 -5.187 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.498 -1.035 -4.771 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.014 -0.137 -3.358 1.00 0.00 H new ATOM 345 N ASN A 25 8.347 -0.330 -7.380 1.00 0.00 N ATOM 346 CA ASN A 25 7.934 -0.425 -8.776 1.00 0.00 C ATOM 347 C ASN A 25 6.777 -1.409 -8.939 1.00 0.00 C ATOM 348 O ASN A 25 6.112 -1.430 -9.975 1.00 0.00 O ATOM 349 CB ASN A 25 9.113 -0.856 -9.650 1.00 0.00 C ATOM 350 CG ASN A 25 9.817 0.323 -10.291 1.00 0.00 C ATOM 351 OD1 ASN A 25 11.020 0.515 -10.112 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.070 1.121 -11.044 1.00 0.00 N ATOM 0 H ASN A 25 8.788 -1.173 -7.013 1.00 0.00 H new ATOM 0 HA ASN A 25 7.595 0.560 -9.095 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.826 -1.416 -9.044 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.757 -1.531 -10.429 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.490 1.931 -11.501 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.076 0.925 -11.165 1.00 0.00 H new ATOM 359 N SER A 26 6.537 -2.221 -7.909 1.00 0.00 N ATOM 360 CA SER A 26 5.462 -3.199 -7.938 1.00 0.00 C ATOM 361 C SER A 26 5.436 -4.016 -6.651 1.00 0.00 C ATOM 362 O SER A 26 6.259 -3.817 -5.755 1.00 0.00 O ATOM 363 CB SER A 26 5.615 -4.129 -9.145 1.00 0.00 C ATOM 364 OG SER A 26 4.632 -5.150 -9.132 1.00 0.00 O ATOM 0 H SER A 26 7.077 -2.216 -7.044 1.00 0.00 H new ATOM 0 HA SER A 26 4.519 -2.660 -8.025 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.531 -3.551 -10.066 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.609 -4.577 -9.139 1.00 0.00 H new ATOM 0 HG SER A 26 4.751 -5.729 -9.914 1.00 0.00 H new ATOM 370 N ASP A 27 4.484 -4.938 -6.568 1.00 0.00 N ATOM 371 CA ASP A 27 4.341 -5.795 -5.396 1.00 0.00 C ATOM 372 C ASP A 27 5.677 -6.416 -5.005 1.00 0.00 C ATOM 373 O ASP A 27 6.104 -6.321 -3.855 1.00 0.00 O ATOM 374 CB ASP A 27 3.316 -6.892 -5.671 1.00 0.00 C ATOM 375 CG ASP A 27 2.560 -7.305 -4.424 1.00 0.00 C ATOM 376 OD1 ASP A 27 3.114 -7.151 -3.316 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.414 -7.783 -4.556 1.00 0.00 O ATOM 0 H ASP A 27 3.797 -5.112 -7.301 1.00 0.00 H new ATOM 0 HA ASP A 27 3.995 -5.180 -4.566 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.608 -6.543 -6.423 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.823 -7.762 -6.090 1.00 0.00 H new ATOM 382 N SER A 28 6.337 -7.043 -5.972 1.00 0.00 N ATOM 383 CA SER A 28 7.630 -7.670 -5.729 1.00 0.00 C ATOM 384 C SER A 28 8.668 -6.629 -5.316 1.00 0.00 C ATOM 385 O SER A 28 9.687 -6.962 -4.711 1.00 0.00 O ATOM 386 CB SER A 28 8.105 -8.413 -6.979 1.00 0.00 C ATOM 387 OG SER A 28 7.954 -7.611 -8.138 1.00 0.00 O ATOM 0 H SER A 28 5.998 -7.130 -6.930 1.00 0.00 H new ATOM 0 HA SER A 28 7.512 -8.385 -4.915 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.151 -8.695 -6.862 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.537 -9.336 -7.095 1.00 0.00 H new ATOM 0 HG SER A 28 8.266 -8.108 -8.923 1.00 0.00 H new ATOM 393 N GLY A 29 8.401 -5.367 -5.645 1.00 0.00 N ATOM 394 CA GLY A 29 9.320 -4.301 -5.300 1.00 0.00 C ATOM 395 C GLY A 29 9.249 -3.929 -3.836 1.00 0.00 C ATOM 396 O GLY A 29 10.260 -3.588 -3.222 1.00 0.00 O ATOM 0 H GLY A 29 7.564 -5.066 -6.144 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.337 -4.608 -5.545 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.098 -3.423 -5.906 1.00 0.00 H new ATOM 400 N CYS A 30 8.050 -3.997 -3.279 1.00 0.00 N ATOM 401 CA CYS A 30 7.839 -3.667 -1.874 1.00 0.00 C ATOM 402 C CYS A 30 8.318 -4.789 -0.970 1.00 0.00 C ATOM 403 O CYS A 30 8.276 -5.962 -1.342 1.00 0.00 O ATOM 404 CB CYS A 30 6.369 -3.363 -1.609 1.00 0.00 C ATOM 405 SG CYS A 30 5.896 -1.635 -1.938 1.00 0.00 S ATOM 0 H CYS A 30 7.206 -4.278 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 30 8.425 -2.776 -1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.756 -4.020 -2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.142 -3.599 -0.569 1.00 0.00 H new ATOM 410 N PRO A 31 8.804 -4.438 0.230 1.00 0.00 N ATOM 411 CA PRO A 31 9.316 -5.415 1.176 1.00 0.00 C ATOM 412 C PRO A 31 8.220 -6.093 1.995 1.00 0.00 C ATOM 413 O PRO A 31 7.030 -5.854 1.784 1.00 0.00 O ATOM 414 CB PRO A 31 10.217 -4.576 2.077 1.00 0.00 C ATOM 415 CG PRO A 31 9.584 -3.227 2.087 1.00 0.00 C ATOM 416 CD PRO A 31 8.915 -3.059 0.745 1.00 0.00 C ATOM 0 HA PRO A 31 9.823 -6.238 0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.274 -4.995 3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.235 -4.534 1.691 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.858 -3.145 2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.330 -2.449 2.249 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.937 -2.589 0.842 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.506 -2.430 0.079 1.00 0.00 H new ATOM 424 N ASN A 32 8.640 -6.938 2.932 1.00 0.00 N ATOM 425 CA ASN A 32 7.718 -7.664 3.802 1.00 0.00 C ATOM 426 C ASN A 32 6.567 -8.288 3.006 1.00 0.00 C ATOM 427 O ASN A 32 6.719 -9.364 2.427 1.00 0.00 O ATOM 428 CB ASN A 32 7.180 -6.735 4.895 1.00 0.00 C ATOM 429 CG ASN A 32 8.238 -6.376 5.920 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.257 -6.917 7.025 1.00 0.00 O ATOM 431 ND2 ASN A 32 9.127 -5.459 5.557 1.00 0.00 N ATOM 0 H ASN A 32 9.624 -7.139 3.110 1.00 0.00 H new ATOM 0 HA ASN A 32 8.269 -8.478 4.272 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.797 -5.823 4.437 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.340 -7.216 5.397 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.863 -5.178 6.205 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.074 -5.036 4.630 1.00 0.00 H new ATOM 438 N VAL A 33 5.418 -7.615 2.978 1.00 0.00 N ATOM 439 CA VAL A 33 4.260 -8.107 2.258 1.00 0.00 C ATOM 440 C VAL A 33 3.402 -6.952 1.759 1.00 0.00 C ATOM 441 O VAL A 33 2.238 -7.133 1.405 1.00 0.00 O ATOM 442 CB VAL A 33 3.401 -9.017 3.144 1.00 0.00 C ATOM 443 CG1 VAL A 33 3.991 -10.417 3.211 1.00 0.00 C ATOM 444 CG2 VAL A 33 3.245 -8.425 4.538 1.00 0.00 C ATOM 0 H VAL A 33 5.271 -6.723 3.451 1.00 0.00 H new ATOM 0 HA VAL A 33 4.630 -8.681 1.408 1.00 0.00 H new ATOM 0 HB VAL A 33 2.410 -9.089 2.696 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.365 -11.046 3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.034 -10.842 2.208 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.997 -10.368 3.628 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.632 -9.088 5.148 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.227 -8.313 4.998 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.764 -7.449 4.467 1.00 0.00 H new ATOM 454 N GLN A 34 3.989 -5.760 1.740 1.00 0.00 N ATOM 455 CA GLN A 34 3.295 -4.568 1.296 1.00 0.00 C ATOM 456 C GLN A 34 3.262 -4.485 -0.225 1.00 0.00 C ATOM 457 O GLN A 34 4.217 -4.871 -0.897 1.00 0.00 O ATOM 458 CB GLN A 34 3.973 -3.344 1.886 1.00 0.00 C ATOM 459 CG GLN A 34 3.646 -3.155 3.352 1.00 0.00 C ATOM 460 CD GLN A 34 3.794 -1.720 3.802 1.00 0.00 C ATOM 461 OE1 GLN A 34 4.854 -1.069 3.347 1.00 0.00 O flip ATOM 462 NE2 GLN A 34 2.966 -1.201 4.551 1.00 0.00 N flip ATOM 0 H GLN A 34 4.953 -5.599 2.031 1.00 0.00 H new ATOM 0 HA GLN A 34 2.262 -4.611 1.643 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.052 -3.436 1.766 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.665 -2.458 1.331 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.624 -3.486 3.538 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.300 -3.789 3.951 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.164 -1.741 4.877 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.082 -0.231 4.845 1.00 0.00 H new ATOM 471 N LYS A 35 2.155 -3.987 -0.762 1.00 0.00 N ATOM 472 CA LYS A 35 1.993 -3.859 -2.194 1.00 0.00 C ATOM 473 C LYS A 35 2.508 -2.505 -2.664 1.00 0.00 C ATOM 474 O LYS A 35 2.878 -1.663 -1.851 1.00 0.00 O ATOM 475 CB LYS A 35 0.519 -4.015 -2.552 1.00 0.00 C ATOM 476 CG LYS A 35 0.151 -5.413 -3.016 1.00 0.00 C ATOM 477 CD LYS A 35 0.381 -6.435 -1.914 1.00 0.00 C ATOM 478 CE LYS A 35 -0.481 -7.671 -2.112 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.299 -8.660 -1.012 1.00 0.00 N ATOM 0 H LYS A 35 1.355 -3.665 -0.218 1.00 0.00 H new ATOM 0 HA LYS A 35 2.570 -4.638 -2.692 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.087 -3.759 -1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.267 -3.302 -3.337 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.895 -5.434 -3.323 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.745 -5.677 -3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.432 -6.722 -1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.157 -5.985 -0.947 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.529 -7.377 -2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.232 -8.138 -3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.017 -9.577 -1.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.440 -8.324 -0.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.193 -8.770 -0.492 1.00 0.00 H new ATOM 493 N CYS A 36 2.533 -2.300 -3.973 1.00 0.00 N ATOM 494 CA CYS A 36 3.009 -1.041 -4.532 1.00 0.00 C ATOM 495 C CYS A 36 1.870 -0.278 -5.201 1.00 0.00 C ATOM 496 O CYS A 36 1.512 -0.557 -6.346 1.00 0.00 O ATOM 497 CB CYS A 36 4.133 -1.293 -5.537 1.00 0.00 C ATOM 498 SG CYS A 36 5.068 0.202 -6.000 1.00 0.00 S ATOM 0 H CYS A 36 2.231 -2.985 -4.666 1.00 0.00 H new ATOM 0 HA CYS A 36 3.397 -0.434 -3.714 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.823 -2.025 -5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.708 -1.736 -6.438 1.00 0.00 H new ATOM 503 N CYS A 37 1.305 0.683 -4.479 1.00 0.00 N ATOM 504 CA CYS A 37 0.206 1.484 -5.000 1.00 0.00 C ATOM 505 C CYS A 37 0.421 2.962 -4.697 1.00 0.00 C ATOM 506 O CYS A 37 1.460 3.355 -4.167 1.00 0.00 O ATOM 507 CB CYS A 37 -1.119 1.012 -4.400 1.00 0.00 C ATOM 508 SG CYS A 37 -2.515 1.023 -5.571 1.00 0.00 S ATOM 0 H CYS A 37 1.591 0.926 -3.530 1.00 0.00 H new ATOM 0 HA CYS A 37 0.173 1.357 -6.082 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -0.991 0.001 -4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.367 1.648 -3.550 1.00 0.00 H new ATOM 593 N MET A 44 4.444 6.036 -6.267 1.00 0.00 N ATOM 594 CA MET A 44 4.336 4.590 -6.107 1.00 0.00 C ATOM 595 C MET A 44 5.040 4.128 -4.837 1.00 0.00 C ATOM 596 O MET A 44 6.224 3.789 -4.857 1.00 0.00 O ATOM 597 CB MET A 44 4.931 3.876 -7.323 1.00 0.00 C ATOM 598 CG MET A 44 3.966 3.757 -8.491 1.00 0.00 C ATOM 599 SD MET A 44 2.991 2.241 -8.435 1.00 0.00 S ATOM 600 CE MET A 44 2.007 2.416 -9.921 1.00 0.00 C ATOM 0 HA MET A 44 3.279 4.337 -6.026 1.00 0.00 H new ATOM 0 HB2 MET A 44 5.820 4.414 -7.651 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.254 2.878 -7.026 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.295 4.616 -8.492 1.00 0.00 H new ATOM 0 HG3 MET A 44 4.527 3.789 -9.425 1.00 0.00 H new ATOM 0 HE1 MET A 44 1.350 1.553 -10.026 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.406 3.323 -9.855 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.665 2.479 -10.788 1.00 0.00 H new ATOM 610 N THR A 45 4.303 4.116 -3.730 1.00 0.00 N ATOM 611 CA THR A 45 4.855 3.694 -2.448 1.00 0.00 C ATOM 612 C THR A 45 4.270 2.352 -2.022 1.00 0.00 C ATOM 613 O THR A 45 3.491 1.742 -2.755 1.00 0.00 O ATOM 614 CB THR A 45 4.574 4.749 -1.377 1.00 0.00 C ATOM 615 OG1 THR A 45 3.180 4.896 -1.171 1.00 0.00 O ATOM 616 CG2 THR A 45 5.136 6.112 -1.717 1.00 0.00 C ATOM 0 H THR A 45 3.322 4.394 -3.696 1.00 0.00 H new ATOM 0 HA THR A 45 5.933 3.581 -2.563 1.00 0.00 H new ATOM 0 HB THR A 45 5.069 4.385 -0.477 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.021 5.574 -0.481 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.901 6.813 -0.916 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.218 6.041 -1.832 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.695 6.465 -2.649 1.00 0.00 H new ATOM 624 N CYS A 46 4.648 1.898 -0.831 1.00 0.00 N ATOM 625 CA CYS A 46 4.158 0.632 -0.311 1.00 0.00 C ATOM 626 C CYS A 46 2.884 0.836 0.498 1.00 0.00 C ATOM 627 O CYS A 46 2.712 1.861 1.159 1.00 0.00 O ATOM 628 CB CYS A 46 5.223 -0.043 0.552 1.00 0.00 C ATOM 629 SG CYS A 46 6.685 -0.606 -0.376 1.00 0.00 S ATOM 0 H CYS A 46 5.291 2.389 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 46 3.931 -0.015 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.544 0.654 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.776 -0.898 1.059 1.00 0.00 H new ATOM 634 N THR A 47 1.996 -0.144 0.434 1.00 0.00 N ATOM 635 CA THR A 47 0.731 -0.077 1.155 1.00 0.00 C ATOM 636 C THR A 47 0.365 -1.434 1.747 1.00 0.00 C ATOM 637 O THR A 47 1.086 -2.416 1.573 1.00 0.00 O ATOM 638 CB THR A 47 -0.384 0.402 0.224 1.00 0.00 C ATOM 639 OG1 THR A 47 0.154 1.111 -0.879 1.00 0.00 O ATOM 640 CG2 THR A 47 -1.387 1.308 0.905 1.00 0.00 C ATOM 0 H THR A 47 2.127 -0.997 -0.110 1.00 0.00 H new ATOM 0 HA THR A 47 0.847 0.635 1.972 1.00 0.00 H new ATOM 0 HB THR A 47 -0.898 -0.503 -0.099 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.574 1.408 -1.464 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.150 1.611 0.188 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.857 0.774 1.731 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.877 2.192 1.287 1.00 0.00 H new ATOM 648 N THR A 48 -0.766 -1.480 2.445 1.00 0.00 N ATOM 649 CA THR A 48 -1.235 -2.716 3.059 1.00 0.00 C ATOM 650 C THR A 48 -2.126 -3.494 2.092 1.00 0.00 C ATOM 651 O THR A 48 -2.996 -2.916 1.441 1.00 0.00 O ATOM 652 CB THR A 48 -2.001 -2.411 4.344 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.201 -1.657 5.239 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.463 -3.653 5.076 1.00 0.00 C ATOM 0 H THR A 48 -1.374 -0.675 2.599 1.00 0.00 H new ATOM 0 HA THR A 48 -0.367 -3.329 3.301 1.00 0.00 H new ATOM 0 HB THR A 48 -2.879 -1.847 4.029 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.710 -1.470 6.055 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.000 -3.364 5.979 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.124 -4.231 4.430 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.598 -4.259 5.346 1.00 0.00 H new ATOM 662 N PRO A 49 -1.921 -4.818 1.981 1.00 0.00 N ATOM 663 CA PRO A 49 -2.712 -5.663 1.082 1.00 0.00 C ATOM 664 C PRO A 49 -4.119 -5.920 1.611 1.00 0.00 C ATOM 665 O PRO A 49 -4.298 -6.285 2.774 1.00 0.00 O ATOM 666 CB PRO A 49 -1.913 -6.963 1.033 1.00 0.00 C ATOM 667 CG PRO A 49 -1.209 -7.021 2.343 1.00 0.00 C ATOM 668 CD PRO A 49 -0.902 -5.595 2.715 1.00 0.00 C ATOM 0 HA PRO A 49 -2.859 -5.197 0.108 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.566 -7.825 0.896 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -1.206 -6.963 0.203 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.833 -7.496 3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.295 -7.610 2.268 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.975 -5.437 3.791 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.108 -5.312 2.419 1.00 0.00 H new ATOM 676 N VAL A 50 -5.113 -5.729 0.751 1.00 0.00 N ATOM 677 CA VAL A 50 -6.504 -5.942 1.131 1.00 0.00 C ATOM 678 C VAL A 50 -7.072 -7.192 0.459 1.00 0.00 C ATOM 679 O VAL A 50 -6.852 -7.418 -0.732 1.00 0.00 O ATOM 680 CB VAL A 50 -7.378 -4.727 0.762 1.00 0.00 C ATOM 681 CG1 VAL A 50 -7.393 -4.509 -0.744 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.791 -4.902 1.297 1.00 0.00 C ATOM 0 H VAL A 50 -4.981 -5.427 -0.214 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.522 -6.076 2.213 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.945 -3.841 1.226 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -8.016 -3.646 -0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.377 -4.330 -1.096 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.797 -5.394 -1.236 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.393 -4.034 1.026 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.235 -5.800 0.866 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.760 -4.998 2.382 1.00 0.00 H new