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= 0.0468 (180deg=0.0468) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -33:sc= 1.01 USER MOD Single : A 25 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.087) USER MOD Single : A 26 SER OG : rot 62:sc= 0.462 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.677 F(o=-2!,f=-0.68) USER MOD Single : A 35 LYS NZ :NH3+ -143:sc= -0.92 (180deg=-4.04!) 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 158:sc= -1.12 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 0.943 -10.669 -5.376 1.00 0.00 N ATOM 33 CA LYS A 3 1.500 -11.393 -4.241 1.00 0.00 C ATOM 34 C LYS A 3 0.425 -12.222 -3.546 1.00 0.00 C ATOM 35 O LYS A 3 0.471 -13.452 -3.558 1.00 0.00 O ATOM 36 CB LYS A 3 2.131 -10.416 -3.248 1.00 0.00 C ATOM 37 CG LYS A 3 3.462 -10.890 -2.691 1.00 0.00 C ATOM 38 CD LYS A 3 3.947 -9.990 -1.565 1.00 0.00 C ATOM 39 CE LYS A 3 4.710 -8.789 -2.102 1.00 0.00 C ATOM 40 NZ LYS A 3 5.798 -8.365 -1.178 1.00 0.00 N ATOM 0 HA LYS A 3 2.270 -12.069 -4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.274 -9.454 -3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.439 -10.252 -2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.361 -11.911 -2.324 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.205 -10.910 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.095 -9.648 -0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.589 -10.560 -0.893 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.135 -9.034 -3.075 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.020 -7.959 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.294 -7.544 -1.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.390 -8.107 -0.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.471 -9.148 -1.051 1.00 0.00 H new ATOM 54 N SER A 4 -0.542 -11.539 -2.943 1.00 0.00 N ATOM 55 CA SER A 4 -1.631 -12.210 -2.242 1.00 0.00 C ATOM 56 C SER A 4 -2.952 -11.481 -2.467 1.00 0.00 C ATOM 57 O SER A 4 -3.871 -12.018 -3.086 1.00 0.00 O ATOM 58 CB SER A 4 -1.330 -12.292 -0.745 1.00 0.00 C ATOM 59 OG SER A 4 0.006 -12.702 -0.515 1.00 0.00 O ATOM 0 H SER A 4 -0.594 -10.520 -2.926 1.00 0.00 H new ATOM 0 HA SER A 4 -1.719 -13.220 -2.643 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.500 -11.319 -0.283 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.016 -12.994 -0.271 1.00 0.00 H new ATOM 0 HG SER A 4 0.174 -12.745 0.450 1.00 0.00 H new ATOM 65 N GLY A 5 -3.040 -10.255 -1.962 1.00 0.00 N ATOM 66 CA GLY A 5 -4.249 -9.473 -2.120 1.00 0.00 C ATOM 67 C GLY A 5 -4.147 -8.479 -3.257 1.00 0.00 C ATOM 68 O GLY A 5 -3.699 -8.818 -4.352 1.00 0.00 O ATOM 0 H GLY A 5 -2.294 -9.790 -1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.091 -10.142 -2.300 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.458 -8.940 -1.192 1.00 0.00 H new ATOM 72 N SER A 6 -4.562 -7.248 -2.993 1.00 0.00 N ATOM 73 CA SER A 6 -4.519 -6.195 -3.995 1.00 0.00 C ATOM 74 C SER A 6 -4.327 -4.831 -3.338 1.00 0.00 C ATOM 75 O SER A 6 -3.985 -4.739 -2.159 1.00 0.00 O ATOM 76 CB SER A 6 -5.804 -6.202 -4.826 1.00 0.00 C ATOM 77 OG SER A 6 -6.883 -5.636 -4.100 1.00 0.00 O ATOM 0 H SER A 6 -4.933 -6.954 -2.090 1.00 0.00 H new ATOM 0 HA SER A 6 -3.671 -6.383 -4.653 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.648 -5.642 -5.748 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.050 -7.224 -5.112 1.00 0.00 H new ATOM 0 HG SER A 6 -6.777 -5.838 -3.147 1.00 0.00 H new ATOM 83 N CYS A 7 -4.554 -3.778 -4.112 1.00 0.00 N ATOM 84 CA CYS A 7 -4.412 -2.412 -3.620 1.00 0.00 C ATOM 85 C CYS A 7 -5.542 -2.062 -2.653 1.00 0.00 C ATOM 86 O CYS A 7 -6.704 -2.383 -2.905 1.00 0.00 O ATOM 87 CB CYS A 7 -4.406 -1.431 -4.796 1.00 0.00 C ATOM 88 SG CYS A 7 -4.224 0.317 -4.313 1.00 0.00 S ATOM 0 H CYS A 7 -4.839 -3.844 -5.089 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.466 -2.336 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.592 -1.696 -5.471 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.334 -1.547 -5.355 1.00 0.00 H new ATOM 93 N PRO A 8 -5.221 -1.397 -1.528 1.00 0.00 N ATOM 94 CA PRO A 8 -6.224 -1.011 -0.529 1.00 0.00 C ATOM 95 C PRO A 8 -7.142 0.098 -1.031 1.00 0.00 C ATOM 96 O PRO A 8 -6.714 0.988 -1.765 1.00 0.00 O ATOM 97 CB PRO A 8 -5.381 -0.515 0.649 1.00 0.00 C ATOM 98 CG PRO A 8 -4.101 -0.065 0.037 1.00 0.00 C ATOM 99 CD PRO A 8 -3.862 -0.971 -1.139 1.00 0.00 C ATOM 0 HA PRO A 8 -6.887 -1.838 -0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.877 0.301 1.174 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.214 -1.308 1.378 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.165 0.976 -0.279 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.282 -0.131 0.753 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.357 -0.449 -1.952 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.236 -1.822 -0.869 1.00 0.00 H new ATOM 316 N LEU A 23 9.051 4.569 -4.168 1.00 0.00 N ATOM 317 CA LEU A 23 10.105 3.679 -3.692 1.00 0.00 C ATOM 318 C LEU A 23 9.955 2.276 -4.277 1.00 0.00 C ATOM 319 O LEU A 23 10.940 1.559 -4.449 1.00 0.00 O ATOM 320 CB LEU A 23 10.090 3.609 -2.164 1.00 0.00 C ATOM 321 CG LEU A 23 8.855 2.939 -1.557 1.00 0.00 C ATOM 322 CD1 LEU A 23 9.239 2.113 -0.339 1.00 0.00 C ATOM 323 CD2 LEU A 23 7.811 3.982 -1.188 1.00 0.00 C ATOM 0 HA LEU A 23 11.060 4.086 -4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.977 3.070 -1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.166 4.622 -1.769 1.00 0.00 H new ATOM 0 HG LEU A 23 8.425 2.270 -2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.348 1.645 0.079 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.951 1.341 -0.632 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.694 2.760 0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.940 3.488 -0.758 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.231 4.676 -0.460 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.513 4.530 -2.082 1.00 0.00 H new ATOM 335 N CYS A 24 8.720 1.887 -4.578 1.00 0.00 N ATOM 336 CA CYS A 24 8.451 0.567 -5.138 1.00 0.00 C ATOM 337 C CYS A 24 8.010 0.663 -6.594 1.00 0.00 C ATOM 338 O CYS A 24 7.559 1.713 -7.052 1.00 0.00 O ATOM 339 CB CYS A 24 7.373 -0.150 -4.323 1.00 0.00 C ATOM 340 SG CYS A 24 5.765 0.708 -4.300 1.00 0.00 S ATOM 0 H CYS A 24 7.891 2.466 -4.444 1.00 0.00 H new ATOM 0 HA CYS A 24 9.378 -0.005 -5.094 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.232 -1.152 -4.728 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.725 -0.267 -3.298 1.00 0.00 H new ATOM 345 N ASN A 25 8.139 -0.447 -7.313 1.00 0.00 N ATOM 346 CA ASN A 25 7.749 -0.503 -8.717 1.00 0.00 C ATOM 347 C ASN A 25 6.544 -1.423 -8.914 1.00 0.00 C ATOM 348 O ASN A 25 5.915 -1.416 -9.972 1.00 0.00 O ATOM 349 CB ASN A 25 8.918 -0.988 -9.571 1.00 0.00 C ATOM 350 CG ASN A 25 8.598 -0.970 -11.054 1.00 0.00 C ATOM 351 OD1 ASN A 25 8.700 0.066 -11.711 1.00 0.00 O ATOM 352 ND2 ASN A 25 8.209 -2.122 -11.590 1.00 0.00 N ATOM 0 H ASN A 25 8.512 -1.322 -6.945 1.00 0.00 H new ATOM 0 HA ASN A 25 7.469 0.503 -9.030 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.788 -0.359 -9.382 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.187 -2.001 -9.272 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.981 -2.171 -12.583 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.138 -2.957 -11.008 1.00 0.00 H new ATOM 359 N SER A 26 6.226 -2.212 -7.888 1.00 0.00 N ATOM 360 CA SER A 26 5.102 -3.132 -7.945 1.00 0.00 C ATOM 361 C SER A 26 5.009 -3.953 -6.665 1.00 0.00 C ATOM 362 O SER A 26 5.794 -3.769 -5.731 1.00 0.00 O ATOM 363 CB SER A 26 5.226 -4.060 -9.154 1.00 0.00 C ATOM 364 OG SER A 26 4.310 -3.697 -10.173 1.00 0.00 O ATOM 0 H SER A 26 6.737 -2.228 -7.005 1.00 0.00 H new ATOM 0 HA SER A 26 4.191 -2.543 -8.047 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.243 -4.020 -9.544 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.043 -5.089 -8.846 1.00 0.00 H new ATOM 0 HG SER A 26 4.510 -2.789 -10.484 1.00 0.00 H new ATOM 370 N ASP A 27 4.045 -4.862 -6.635 1.00 0.00 N ATOM 371 CA ASP A 27 3.836 -5.723 -5.477 1.00 0.00 C ATOM 372 C ASP A 27 5.133 -6.408 -5.063 1.00 0.00 C ATOM 373 O ASP A 27 5.522 -6.372 -3.896 1.00 0.00 O ATOM 374 CB ASP A 27 2.768 -6.768 -5.786 1.00 0.00 C ATOM 375 CG ASP A 27 1.950 -7.141 -4.566 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.402 -6.853 -3.437 1.00 0.00 O ATOM 377 OD2 ASP A 27 0.859 -7.723 -4.738 1.00 0.00 O ATOM 0 H ASP A 27 3.392 -5.024 -7.402 1.00 0.00 H new ATOM 0 HA ASP A 27 3.499 -5.101 -4.648 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.104 -6.386 -6.561 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.245 -7.662 -6.187 1.00 0.00 H new ATOM 382 N SER A 28 5.805 -7.023 -6.031 1.00 0.00 N ATOM 383 CA SER A 28 7.065 -7.707 -5.767 1.00 0.00 C ATOM 384 C SER A 28 8.151 -6.709 -5.370 1.00 0.00 C ATOM 385 O SER A 28 9.168 -7.086 -4.787 1.00 0.00 O ATOM 386 CB SER A 28 7.508 -8.498 -6.999 1.00 0.00 C ATOM 387 OG SER A 28 7.678 -7.646 -8.119 1.00 0.00 O ATOM 0 H SER A 28 5.499 -7.062 -7.003 1.00 0.00 H new ATOM 0 HA SER A 28 6.910 -8.398 -4.938 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.444 -9.015 -6.786 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.767 -9.263 -7.230 1.00 0.00 H new ATOM 0 HG SER A 28 7.963 -8.176 -8.893 1.00 0.00 H new ATOM 393 N GLY A 29 7.929 -5.436 -5.690 1.00 0.00 N ATOM 394 CA GLY A 29 8.895 -4.409 -5.361 1.00 0.00 C ATOM 395 C GLY A 29 8.854 -4.023 -3.899 1.00 0.00 C ATOM 396 O GLY A 29 9.882 -3.706 -3.301 1.00 0.00 O ATOM 0 H GLY A 29 7.095 -5.100 -6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.895 -4.761 -5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.705 -3.527 -5.972 1.00 0.00 H new ATOM 400 N CYS A 30 7.661 -4.049 -3.326 1.00 0.00 N ATOM 401 CA CYS A 30 7.481 -3.699 -1.921 1.00 0.00 C ATOM 402 C CYS A 30 7.993 -4.799 -1.011 1.00 0.00 C ATOM 403 O CYS A 30 7.946 -5.980 -1.356 1.00 0.00 O ATOM 404 CB CYS A 30 6.014 -3.410 -1.625 1.00 0.00 C ATOM 405 SG CYS A 30 5.494 -1.711 -2.023 1.00 0.00 S ATOM 0 H CYS A 30 6.801 -4.308 -3.810 1.00 0.00 H new ATOM 0 HA CYS A 30 8.063 -2.799 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.396 -4.109 -2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.824 -3.598 -0.568 1.00 0.00 H new ATOM 410 N PRO A 31 8.514 -4.420 0.165 1.00 0.00 N ATOM 411 CA PRO A 31 9.058 -5.372 1.117 1.00 0.00 C ATOM 412 C PRO A 31 7.996 -5.995 2.018 1.00 0.00 C ATOM 413 O PRO A 31 6.800 -5.750 1.853 1.00 0.00 O ATOM 414 CB PRO A 31 10.020 -4.518 1.935 1.00 0.00 C ATOM 415 CG PRO A 31 9.402 -3.160 1.942 1.00 0.00 C ATOM 416 CD PRO A 31 8.633 -3.030 0.649 1.00 0.00 C ATOM 0 HA PRO A 31 9.522 -6.224 0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.134 -4.907 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.013 -4.500 1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.741 -3.040 2.800 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.166 -2.387 2.018 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.654 -2.578 0.810 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.161 -2.401 -0.068 1.00 0.00 H new ATOM 424 N ASN A 32 8.450 -6.802 2.974 1.00 0.00 N ATOM 425 CA ASN A 32 7.561 -7.471 3.921 1.00 0.00 C ATOM 426 C ASN A 32 6.347 -8.085 3.216 1.00 0.00 C ATOM 427 O ASN A 32 6.432 -9.183 2.667 1.00 0.00 O ATOM 428 CB ASN A 32 7.118 -6.491 5.012 1.00 0.00 C ATOM 429 CG ASN A 32 8.253 -6.112 5.943 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.543 -6.818 6.909 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.903 -4.989 5.657 1.00 0.00 N ATOM 0 H ASN A 32 9.439 -7.010 3.114 1.00 0.00 H new ATOM 0 HA ASN A 32 8.115 -8.287 4.385 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.717 -5.590 4.547 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.310 -6.937 5.591 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.675 -4.682 6.248 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.630 -4.434 4.846 1.00 0.00 H new ATOM 438 N VAL A 33 5.218 -7.376 3.232 1.00 0.00 N ATOM 439 CA VAL A 33 4.004 -7.855 2.599 1.00 0.00 C ATOM 440 C VAL A 33 3.171 -6.692 2.075 1.00 0.00 C ATOM 441 O VAL A 33 2.001 -6.857 1.726 1.00 0.00 O ATOM 442 CB VAL A 33 3.154 -8.674 3.576 1.00 0.00 C ATOM 443 CG1 VAL A 33 3.696 -10.089 3.705 1.00 0.00 C ATOM 444 CG2 VAL A 33 3.083 -7.992 4.935 1.00 0.00 C ATOM 0 H VAL A 33 5.126 -6.465 3.680 1.00 0.00 H new ATOM 0 HA VAL A 33 4.305 -8.492 1.767 1.00 0.00 H new ATOM 0 HB VAL A 33 2.141 -8.735 3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.078 -10.653 4.403 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.678 -10.576 2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.721 -10.054 4.074 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.474 -8.592 5.612 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.088 -7.891 5.344 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.636 -7.004 4.824 1.00 0.00 H new ATOM 454 N GLN A 34 3.782 -5.513 2.027 1.00 0.00 N ATOM 455 CA GLN A 34 3.113 -4.317 1.557 1.00 0.00 C ATOM 456 C GLN A 34 3.004 -4.311 0.038 1.00 0.00 C ATOM 457 O GLN A 34 3.907 -4.772 -0.660 1.00 0.00 O ATOM 458 CB GLN A 34 3.873 -3.094 2.042 1.00 0.00 C ATOM 459 CG GLN A 34 3.581 -2.769 3.493 1.00 0.00 C ATOM 460 CD GLN A 34 3.781 -1.305 3.814 1.00 0.00 C ATOM 461 OE1 GLN A 34 4.845 -0.726 3.276 1.00 0.00 O flip ATOM 462 NE2 GLN A 34 2.990 -0.700 4.538 1.00 0.00 N flip ATOM 0 H GLN A 34 4.750 -5.365 2.312 1.00 0.00 H new ATOM 0 HA GLN A 34 2.100 -4.298 1.959 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.943 -3.262 1.919 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.611 -2.237 1.421 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.554 -3.051 3.725 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.228 -3.369 4.133 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.184 -1.186 4.931 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.141 0.287 4.745 1.00 0.00 H new ATOM 471 N LYS A 35 1.893 -3.791 -0.468 1.00 0.00 N ATOM 472 CA LYS A 35 1.665 -3.724 -1.895 1.00 0.00 C ATOM 473 C LYS A 35 2.207 -2.417 -2.455 1.00 0.00 C ATOM 474 O LYS A 35 2.590 -1.526 -1.704 1.00 0.00 O ATOM 475 CB LYS A 35 0.169 -3.837 -2.174 1.00 0.00 C ATOM 476 CG LYS A 35 -0.264 -5.226 -2.603 1.00 0.00 C ATOM 477 CD LYS A 35 -0.038 -6.239 -1.493 1.00 0.00 C ATOM 478 CE LYS A 35 -0.632 -7.591 -1.846 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.329 -8.619 -0.813 1.00 0.00 N ATOM 0 H LYS A 35 1.135 -3.409 0.098 1.00 0.00 H new ATOM 0 HA LYS A 35 2.186 -4.549 -2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.382 -3.554 -1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.102 -3.124 -2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.319 -5.212 -2.877 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.293 -5.525 -3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.031 -6.347 -1.309 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.485 -5.874 -0.569 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.712 -7.495 -1.956 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.241 -7.919 -2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.158 -9.535 -1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.518 -8.336 -0.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.135 -8.705 -0.162 1.00 0.00 H new ATOM 493 N CYS A 36 2.239 -2.306 -3.773 1.00 0.00 N ATOM 494 CA CYS A 36 2.737 -1.098 -4.419 1.00 0.00 C ATOM 495 C CYS A 36 1.618 -0.396 -5.181 1.00 0.00 C ATOM 496 O CYS A 36 1.246 -0.810 -6.279 1.00 0.00 O ATOM 497 CB CYS A 36 3.891 -1.435 -5.366 1.00 0.00 C ATOM 498 SG CYS A 36 4.819 0.018 -5.959 1.00 0.00 S ATOM 0 H CYS A 36 1.928 -3.034 -4.416 1.00 0.00 H new ATOM 0 HA CYS A 36 3.105 -0.424 -3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.580 -2.109 -4.856 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.495 -1.975 -6.226 1.00 0.00 H new ATOM 503 N CYS A 37 1.081 0.665 -4.587 1.00 0.00 N ATOM 504 CA CYS A 37 -0.001 1.421 -5.207 1.00 0.00 C ATOM 505 C CYS A 37 0.313 2.911 -5.225 1.00 0.00 C ATOM 506 O CYS A 37 1.402 3.335 -4.837 1.00 0.00 O ATOM 507 CB CYS A 37 -1.313 1.169 -4.463 1.00 0.00 C ATOM 508 SG CYS A 37 -2.769 1.012 -5.548 1.00 0.00 S ATOM 0 H CYS A 37 1.377 1.020 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.104 1.083 -6.238 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.214 0.258 -3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.483 1.986 -3.762 1.00 0.00 H new ATOM 593 N MET A 44 4.662 5.642 -6.754 1.00 0.00 N ATOM 594 CA MET A 44 4.522 4.230 -6.419 1.00 0.00 C ATOM 595 C MET A 44 5.088 3.940 -5.034 1.00 0.00 C ATOM 596 O MET A 44 6.275 3.648 -4.885 1.00 0.00 O ATOM 597 CB MET A 44 5.230 3.365 -7.464 1.00 0.00 C ATOM 598 CG MET A 44 4.435 3.191 -8.748 1.00 0.00 C ATOM 599 SD MET A 44 3.503 1.648 -8.782 1.00 0.00 S ATOM 600 CE MET A 44 2.316 1.997 -10.077 1.00 0.00 C ATOM 0 HA MET A 44 3.459 3.987 -6.415 1.00 0.00 H new ATOM 0 HB2 MET A 44 6.195 3.813 -7.702 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.431 2.383 -7.035 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.747 4.029 -8.862 1.00 0.00 H new ATOM 0 HG3 MET A 44 5.115 3.219 -9.599 1.00 0.00 H new ATOM 0 HE1 MET A 44 1.665 1.134 -10.216 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.716 2.862 -9.797 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.844 2.208 -11.007 1.00 0.00 H new ATOM 610 N THR A 45 4.231 4.025 -4.022 1.00 0.00 N ATOM 611 CA THR A 45 4.642 3.773 -2.646 1.00 0.00 C ATOM 612 C THR A 45 4.070 2.453 -2.140 1.00 0.00 C ATOM 613 O THR A 45 3.243 1.828 -2.806 1.00 0.00 O ATOM 614 CB THR A 45 4.193 4.918 -1.738 1.00 0.00 C ATOM 615 OG1 THR A 45 2.784 5.061 -1.770 1.00 0.00 O ATOM 616 CG2 THR A 45 4.797 6.253 -2.117 1.00 0.00 C ATOM 0 H THR A 45 3.246 4.267 -4.129 1.00 0.00 H new ATOM 0 HA THR A 45 5.730 3.709 -2.625 1.00 0.00 H new ATOM 0 HB THR A 45 4.540 4.649 -0.741 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.516 5.797 -1.181 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.438 7.022 -1.433 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.884 6.191 -2.055 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.505 6.508 -3.136 1.00 0.00 H new ATOM 624 N CYS A 46 4.512 2.034 -0.959 1.00 0.00 N ATOM 625 CA CYS A 46 4.041 0.789 -0.370 1.00 0.00 C ATOM 626 C CYS A 46 2.865 1.037 0.566 1.00 0.00 C ATOM 627 O CYS A 46 2.796 2.066 1.240 1.00 0.00 O ATOM 628 CB CYS A 46 5.168 0.091 0.390 1.00 0.00 C ATOM 629 SG CYS A 46 6.491 -0.566 -0.676 1.00 0.00 S ATOM 0 H CYS A 46 5.194 2.538 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 46 3.709 0.144 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.604 0.795 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.746 -0.728 0.973 1.00 0.00 H new ATOM 634 N THR A 47 1.946 0.084 0.598 1.00 0.00 N ATOM 635 CA THR A 47 0.765 0.184 1.447 1.00 0.00 C ATOM 636 C THR A 47 0.428 -1.168 2.069 1.00 0.00 C ATOM 637 O THR A 47 1.170 -2.137 1.911 1.00 0.00 O ATOM 638 CB THR A 47 -0.428 0.704 0.641 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.525 0.980 1.492 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.904 -0.264 -0.422 1.00 0.00 C ATOM 0 H THR A 47 1.994 -0.771 0.044 1.00 0.00 H new ATOM 0 HA THR A 47 0.983 0.888 2.250 1.00 0.00 H new ATOM 0 HB THR A 47 -0.070 1.609 0.150 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.127 1.617 1.054 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.751 0.168 -0.955 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.094 -0.459 -1.125 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.210 -1.199 0.048 1.00 0.00 H new ATOM 648 N THR A 48 -0.701 -1.226 2.770 1.00 0.00 N ATOM 649 CA THR A 48 -1.139 -2.461 3.409 1.00 0.00 C ATOM 650 C THR A 48 -1.843 -3.371 2.404 1.00 0.00 C ATOM 651 O THR A 48 -2.639 -2.906 1.589 1.00 0.00 O ATOM 652 CB THR A 48 -2.072 -2.150 4.576 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.448 -1.278 5.501 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.515 -3.383 5.334 1.00 0.00 C ATOM 0 H THR A 48 -1.327 -0.433 2.909 1.00 0.00 H new ATOM 0 HA THR A 48 -0.258 -2.980 3.787 1.00 0.00 H new ATOM 0 HB THR A 48 -2.949 -1.685 4.126 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.064 -1.090 6.240 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.176 -3.091 6.150 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.047 -4.054 4.659 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.642 -3.894 5.740 1.00 0.00 H new ATOM 662 N PRO A 49 -1.560 -4.685 2.447 1.00 0.00 N ATOM 663 CA PRO A 49 -2.174 -5.653 1.532 1.00 0.00 C ATOM 664 C PRO A 49 -3.655 -5.871 1.826 1.00 0.00 C ATOM 665 O PRO A 49 -4.036 -6.172 2.956 1.00 0.00 O ATOM 666 CB PRO A 49 -1.384 -6.938 1.789 1.00 0.00 C ATOM 667 CG PRO A 49 -0.883 -6.799 3.185 1.00 0.00 C ATOM 668 CD PRO A 49 -0.623 -5.331 3.386 1.00 0.00 C ATOM 0 HA PRO A 49 -2.136 -5.314 0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.015 -7.820 1.681 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.562 -7.046 1.082 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.617 -7.167 3.902 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.027 -7.381 3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.812 -5.027 4.415 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.412 -5.072 3.162 1.00 0.00 H new ATOM 676 N VAL A 50 -4.484 -5.715 0.800 1.00 0.00 N ATOM 677 CA VAL A 50 -5.924 -5.894 0.949 1.00 0.00 C ATOM 678 C VAL A 50 -6.516 -6.626 -0.254 1.00 0.00 C ATOM 679 O VAL A 50 -6.702 -6.034 -1.318 1.00 0.00 O ATOM 680 CB VAL A 50 -6.644 -4.551 1.118 1.00 0.00 C ATOM 681 CG1 VAL A 50 -8.064 -4.765 1.618 1.00 0.00 C ATOM 682 CG2 VAL A 50 -5.872 -3.636 2.058 1.00 0.00 C ATOM 0 H VAL A 50 -4.185 -5.465 -0.143 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.074 -6.493 1.847 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.694 -4.066 0.143 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -8.559 -3.801 1.732 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.615 -5.373 0.900 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -8.038 -5.275 2.581 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.403 -2.690 2.162 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.782 -4.111 3.035 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.878 -3.452 1.651 1.00 0.00 H new