USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 239 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 Set 1.1: A 14 CYS SG : rot -38:sc= 1.88 USER MOD Set 1.2: A 16 CYS SG : rot 93:sc= -0.141 USER MOD Set 1.3: A 28 CYS SG : rot -96:sc= 0.0414 USER MOD Set 1.4: A 33 CYS SG : rot 88:sc= -1.16 USER MOD Set 1.5: A 35 CYS SG : rot 119:sc= 0.506 USER MOD Set 1.6: A 42 CYS SG : rot -106:sc= 1.02 USER MOD Set 1.7: A 45 CYS SG : rot 161:sc= -0.682 USER MOD Set 1.8: A 47 CYS SG : rot -164:sc= -3.04 USER MOD Set 1.9: A 50 CYS SG : rot 77:sc= -1.24 USER MOD Set 1.10: A 52 ASN : amide:sc= -3.34! C(o=-6.1!,f=-14!) USER MOD Single : A 13 LYS NZ :NH3+ -158:sc= -0.0703 (180deg=-0.432) USER MOD Single : A 26 THR OG1 : rot -36:sc= 0.369 USER MOD Single : A 27 THR OG1 : rot 159:sc= 1.55 USER MOD Single : A 30 ASN : amide:sc= 1.08 K(o=1.1,f=-6.5!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 108:sc= 1.21 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.48 X(o=-0.48,f=-0.094) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0252 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0948) USER MOD Single : A 54 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -7.766 -0.573 -4.967 1.00 0.00 N ATOM 65 CA PRO A 12 -6.687 -1.495 -5.292 1.00 0.00 C ATOM 66 C PRO A 12 -6.171 -2.213 -4.047 1.00 0.00 C ATOM 67 O PRO A 12 -6.230 -1.689 -2.932 1.00 0.00 O ATOM 68 CB PRO A 12 -5.592 -0.600 -5.875 1.00 0.00 C ATOM 69 CG PRO A 12 -6.288 0.647 -6.276 1.00 0.00 C ATOM 70 CD PRO A 12 -7.422 0.813 -5.318 1.00 0.00 C ATOM 0 HA PRO A 12 -7.013 -2.276 -5.978 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.814 -0.398 -5.139 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.108 -1.074 -6.729 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.613 1.502 -6.233 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.651 0.579 -7.302 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.128 1.390 -4.441 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.263 1.334 -5.775 1.00 0.00 H new ATOM 78 N LYS A 13 -5.688 -3.396 -4.249 1.00 0.00 N ATOM 79 CA LYS A 13 -5.165 -4.230 -3.204 1.00 0.00 C ATOM 80 C LYS A 13 -3.876 -4.852 -3.672 1.00 0.00 C ATOM 81 O LYS A 13 -3.655 -5.003 -4.878 1.00 0.00 O ATOM 82 CB LYS A 13 -6.197 -5.270 -2.752 1.00 0.00 C ATOM 83 CG LYS A 13 -6.948 -5.938 -3.889 1.00 0.00 C ATOM 84 CD LYS A 13 -7.959 -6.931 -3.367 1.00 0.00 C ATOM 85 CE LYS A 13 -8.893 -7.399 -4.465 1.00 0.00 C ATOM 86 NZ LYS A 13 -9.717 -6.292 -5.000 1.00 0.00 N ATOM 0 H LYS A 13 -5.643 -3.826 -5.173 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.950 -3.625 -2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.690 -6.037 -2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.917 -4.787 -2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.454 -5.181 -4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.242 -6.445 -4.546 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.441 -7.789 -2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.538 -6.475 -2.564 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.310 -7.841 -5.273 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.545 -8.182 -4.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.569 -6.681 -5.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.996 -5.660 -4.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.166 -5.757 -5.701 1.00 0.00 H new ATOM 100 N CYS A 14 -3.016 -5.170 -2.762 1.00 0.00 N ATOM 101 CA CYS A 14 -1.712 -5.623 -3.121 1.00 0.00 C ATOM 102 C CYS A 14 -1.255 -6.732 -2.208 1.00 0.00 C ATOM 103 O CYS A 14 -1.776 -6.901 -1.098 1.00 0.00 O ATOM 104 CB CYS A 14 -0.746 -4.455 -3.041 1.00 0.00 C ATOM 105 SG CYS A 14 -0.660 -3.735 -1.402 1.00 0.00 S ATOM 0 H CYS A 14 -3.194 -5.124 -1.759 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.740 -6.016 -4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.248 -4.790 -3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.050 -3.689 -3.754 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.844 -3.737 -0.864 1.00 0.00 H new ATOM 110 N ARG A 15 -0.279 -7.463 -2.672 1.00 0.00 N ATOM 111 CA ARG A 15 0.307 -8.565 -1.943 1.00 0.00 C ATOM 112 C ARG A 15 1.801 -8.301 -1.811 1.00 0.00 C ATOM 113 O ARG A 15 2.631 -9.226 -1.823 1.00 0.00 O ATOM 114 CB ARG A 15 0.046 -9.874 -2.700 1.00 0.00 C ATOM 115 CG ARG A 15 -1.429 -10.120 -2.986 1.00 0.00 C ATOM 116 CD ARG A 15 -1.658 -11.441 -3.676 1.00 0.00 C ATOM 117 NE ARG A 15 -3.061 -11.612 -4.072 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.744 -12.767 -4.016 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.261 -13.810 -3.328 1.00 0.00 N ATOM 120 NH2 ARG A 15 -4.942 -12.859 -4.585 1.00 0.00 N ATOM 0 H ARG A 15 0.144 -7.309 -3.587 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.135 -8.655 -0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.594 -9.856 -3.642 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.440 -10.707 -2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.988 -10.098 -2.051 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.817 -9.314 -3.609 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.021 -11.506 -4.558 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.366 -12.254 -3.011 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.556 -10.789 -4.417 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.368 -13.731 -2.841 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.786 -14.684 -3.291 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.342 -12.052 -5.064 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.461 -13.736 -4.543 1.00 0.00 H new ATOM 134 N CYS A 16 2.123 -7.012 -1.667 1.00 0.00 N ATOM 135 CA CYS A 16 3.498 -6.533 -1.512 1.00 0.00 C ATOM 136 C CYS A 16 4.182 -7.241 -0.355 1.00 0.00 C ATOM 137 O CYS A 16 3.549 -7.565 0.649 1.00 0.00 O ATOM 138 CB CYS A 16 3.521 -5.020 -1.276 1.00 0.00 C ATOM 139 SG CYS A 16 2.855 -4.030 -2.627 1.00 0.00 S ATOM 0 H CYS A 16 1.429 -6.265 -1.655 1.00 0.00 H new ATOM 0 HA CYS A 16 4.037 -6.755 -2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.955 -4.800 -0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.550 -4.711 -1.092 1.00 0.00 H new ATOM 0 HG CYS A 16 1.595 -3.795 -2.412 1.00 0.00 H new ATOM 144 N GLY A 17 5.439 -7.521 -0.518 1.00 0.00 N ATOM 145 CA GLY A 17 6.182 -8.231 0.482 1.00 0.00 C ATOM 146 C GLY A 17 6.240 -9.697 0.153 1.00 0.00 C ATOM 147 O GLY A 17 7.256 -10.350 0.351 1.00 0.00 O ATOM 0 H GLY A 17 5.979 -7.265 -1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.192 -7.827 0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.717 -8.089 1.458 1.00 0.00 H new ATOM 257 N THR A 26 9.874 0.403 1.767 1.00 0.00 N ATOM 258 CA THR A 26 9.136 1.149 0.783 1.00 0.00 C ATOM 259 C THR A 26 8.178 0.248 -0.013 1.00 0.00 C ATOM 260 O THR A 26 7.734 0.612 -1.099 1.00 0.00 O ATOM 261 CB THR A 26 10.121 1.868 -0.159 1.00 0.00 C ATOM 262 OG1 THR A 26 11.179 0.961 -0.523 1.00 0.00 O ATOM 263 CG2 THR A 26 10.711 3.097 0.518 1.00 0.00 C ATOM 0 HA THR A 26 8.523 1.888 1.299 1.00 0.00 H new ATOM 0 HB THR A 26 9.584 2.189 -1.052 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.395 0.386 0.241 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.404 3.590 -0.164 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.909 3.787 0.783 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.243 2.795 1.420 1.00 0.00 H new ATOM 271 N THR A 27 7.814 -0.882 0.587 1.00 0.00 N ATOM 272 CA THR A 27 7.000 -1.931 -0.011 1.00 0.00 C ATOM 273 C THR A 27 5.714 -1.365 -0.620 1.00 0.00 C ATOM 274 O THR A 27 5.507 -1.391 -1.831 1.00 0.00 O ATOM 275 CB THR A 27 6.606 -2.862 1.137 1.00 0.00 C ATOM 276 OG1 THR A 27 7.409 -2.505 2.274 1.00 0.00 O ATOM 277 CG2 THR A 27 6.834 -4.321 0.791 1.00 0.00 C ATOM 0 H THR A 27 8.091 -1.099 1.544 1.00 0.00 H new ATOM 0 HA THR A 27 7.558 -2.430 -0.803 1.00 0.00 H new ATOM 0 HB THR A 27 5.542 -2.747 1.343 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.973 -2.818 3.094 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.541 -4.945 1.635 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.236 -4.586 -0.081 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.889 -4.482 0.570 1.00 0.00 H new ATOM 285 N CYS A 28 4.872 -0.873 0.234 1.00 0.00 N ATOM 286 CA CYS A 28 3.640 -0.243 -0.147 1.00 0.00 C ATOM 287 C CYS A 28 3.782 1.249 -0.359 1.00 0.00 C ATOM 288 O CYS A 28 2.833 1.926 -0.723 1.00 0.00 O ATOM 289 CB CYS A 28 2.531 -0.617 0.806 1.00 0.00 C ATOM 290 SG CYS A 28 2.134 -2.373 0.697 1.00 0.00 S ATOM 0 H CYS A 28 5.023 -0.897 1.242 1.00 0.00 H new ATOM 0 HA CYS A 28 3.359 -0.630 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.828 -0.372 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.642 -0.027 0.582 1.00 0.00 H new ATOM 0 HG CYS A 28 1.122 -2.540 -0.101 1.00 0.00 H new ATOM 295 N ARG A 29 4.962 1.745 -0.083 1.00 0.00 N ATOM 296 CA ARG A 29 5.219 3.170 -0.054 1.00 0.00 C ATOM 297 C ARG A 29 5.792 3.677 -1.385 1.00 0.00 C ATOM 298 O ARG A 29 6.016 4.870 -1.559 1.00 0.00 O ATOM 299 CB ARG A 29 6.186 3.456 1.101 1.00 0.00 C ATOM 300 CG ARG A 29 6.285 4.896 1.539 1.00 0.00 C ATOM 301 CD ARG A 29 7.305 5.049 2.659 1.00 0.00 C ATOM 302 NE ARG A 29 7.331 6.409 3.206 1.00 0.00 N ATOM 303 CZ ARG A 29 8.435 7.107 3.503 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.651 6.600 3.263 1.00 0.00 N ATOM 305 NH2 ARG A 29 8.320 8.315 4.049 1.00 0.00 N ATOM 0 H ARG A 29 5.778 1.172 0.130 1.00 0.00 H new ATOM 0 HA ARG A 29 4.279 3.701 0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.883 2.856 1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.180 3.116 0.809 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.571 5.520 0.692 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.310 5.246 1.878 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.074 4.343 3.457 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.295 4.792 2.283 1.00 0.00 H new ATOM 0 HE ARG A 29 6.433 6.862 3.375 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.744 5.672 2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.484 7.142 3.494 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.396 8.703 4.238 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.156 8.853 4.278 1.00 0.00 H new ATOM 319 N ASN A 30 6.014 2.790 -2.318 1.00 0.00 N ATOM 320 CA ASN A 30 6.581 3.205 -3.599 1.00 0.00 C ATOM 321 C ASN A 30 5.490 3.238 -4.653 1.00 0.00 C ATOM 322 O ASN A 30 4.437 2.617 -4.481 1.00 0.00 O ATOM 323 CB ASN A 30 7.773 2.317 -4.049 1.00 0.00 C ATOM 324 CG ASN A 30 7.381 0.953 -4.592 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.189 0.786 -5.791 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.272 -0.015 -3.740 1.00 0.00 N ATOM 0 H ASN A 30 5.820 1.792 -2.231 1.00 0.00 H new ATOM 0 HA ASN A 30 6.989 4.207 -3.470 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.336 2.850 -4.816 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.444 2.176 -3.201 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.020 -0.950 -4.060 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.438 0.157 -2.749 1.00 0.00 H new ATOM 333 N SER A 31 5.747 3.938 -5.740 1.00 0.00 N ATOM 334 CA SER A 31 4.774 4.169 -6.801 1.00 0.00 C ATOM 335 C SER A 31 4.328 2.894 -7.556 1.00 0.00 C ATOM 336 O SER A 31 3.394 2.939 -8.357 1.00 0.00 O ATOM 337 CB SER A 31 5.344 5.202 -7.755 1.00 0.00 C ATOM 338 OG SER A 31 5.714 6.369 -7.026 1.00 0.00 O ATOM 0 H SER A 31 6.653 4.372 -5.918 1.00 0.00 H new ATOM 0 HA SER A 31 3.861 4.534 -6.330 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.212 4.794 -8.274 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.607 5.455 -8.517 1.00 0.00 H new ATOM 0 HG SER A 31 6.084 7.036 -7.642 1.00 0.00 H new ATOM 344 N ARG A 32 4.980 1.771 -7.303 1.00 0.00 N ATOM 345 CA ARG A 32 4.593 0.523 -7.936 1.00 0.00 C ATOM 346 C ARG A 32 3.639 -0.268 -7.066 1.00 0.00 C ATOM 347 O ARG A 32 3.258 -1.403 -7.405 1.00 0.00 O ATOM 348 CB ARG A 32 5.798 -0.316 -8.365 1.00 0.00 C ATOM 349 CG ARG A 32 6.611 0.314 -9.488 1.00 0.00 C ATOM 350 CD ARG A 32 5.750 0.513 -10.725 1.00 0.00 C ATOM 351 NE ARG A 32 6.496 1.079 -11.842 1.00 0.00 N ATOM 352 CZ ARG A 32 6.000 1.239 -13.073 1.00 0.00 C ATOM 353 NH1 ARG A 32 4.732 0.913 -13.339 1.00 0.00 N ATOM 354 NH2 ARG A 32 6.765 1.730 -14.032 1.00 0.00 N ATOM 0 H ARG A 32 5.775 1.699 -6.668 1.00 0.00 H new ATOM 0 HA ARG A 32 4.062 0.788 -8.850 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.446 -0.473 -7.503 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.451 -1.298 -8.686 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.013 1.273 -9.160 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.462 -0.323 -9.729 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.325 -0.445 -11.025 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.915 1.170 -10.480 1.00 0.00 H new ATOM 0 HE ARG A 32 7.458 1.372 -11.674 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.136 0.539 -12.601 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.360 1.038 -14.281 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.732 1.986 -13.832 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.389 1.853 -14.972 1.00 0.00 H new ATOM 368 N CYS A 33 3.257 0.312 -5.952 1.00 0.00 N ATOM 369 CA CYS A 33 2.231 -0.257 -5.139 1.00 0.00 C ATOM 370 C CYS A 33 0.916 0.326 -5.630 1.00 0.00 C ATOM 371 O CYS A 33 0.726 1.556 -5.593 1.00 0.00 O ATOM 372 CB CYS A 33 2.442 0.059 -3.654 1.00 0.00 C ATOM 373 SG CYS A 33 1.194 -0.666 -2.549 1.00 0.00 S ATOM 0 H CYS A 33 3.650 1.183 -5.594 1.00 0.00 H new ATOM 0 HA CYS A 33 2.241 -1.344 -5.223 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.427 -0.299 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.443 1.141 -3.522 1.00 0.00 H new ATOM 0 HG CYS A 33 1.561 -1.865 -2.207 1.00 0.00 H new ATOM 378 N PRO A 34 -0.012 -0.532 -6.093 1.00 0.00 N ATOM 379 CA PRO A 34 -1.265 -0.087 -6.720 1.00 0.00 C ATOM 380 C PRO A 34 -2.130 0.739 -5.783 1.00 0.00 C ATOM 381 O PRO A 34 -2.936 1.537 -6.221 1.00 0.00 O ATOM 382 CB PRO A 34 -1.973 -1.392 -7.102 1.00 0.00 C ATOM 383 CG PRO A 34 -1.336 -2.439 -6.260 1.00 0.00 C ATOM 384 CD PRO A 34 0.081 -2.001 -6.041 1.00 0.00 C ATOM 0 HA PRO A 34 -1.073 0.567 -7.571 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.044 -1.330 -6.911 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -1.851 -1.611 -8.163 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.861 -2.546 -5.311 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.371 -3.410 -6.755 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.466 -2.347 -5.082 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.747 -2.390 -6.811 1.00 0.00 H new ATOM 392 N CYS A 35 -1.941 0.549 -4.506 1.00 0.00 N ATOM 393 CA CYS A 35 -2.681 1.279 -3.503 1.00 0.00 C ATOM 394 C CYS A 35 -2.172 2.700 -3.394 1.00 0.00 C ATOM 395 O CYS A 35 -2.912 3.652 -3.628 1.00 0.00 O ATOM 396 CB CYS A 35 -2.536 0.588 -2.174 1.00 0.00 C ATOM 397 SG CYS A 35 -3.155 -1.083 -2.181 1.00 0.00 S ATOM 0 H CYS A 35 -1.269 -0.117 -4.126 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.731 1.307 -3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.484 0.578 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.066 1.162 -1.414 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.189 -1.905 -1.898 1.00 0.00 H new ATOM 402 N TYR A 36 -0.886 2.813 -3.092 1.00 0.00 N ATOM 403 CA TYR A 36 -0.186 4.080 -2.859 1.00 0.00 C ATOM 404 C TYR A 36 -0.443 5.107 -3.949 1.00 0.00 C ATOM 405 O TYR A 36 -0.923 6.218 -3.674 1.00 0.00 O ATOM 406 CB TYR A 36 1.327 3.818 -2.737 1.00 0.00 C ATOM 407 CG TYR A 36 2.182 5.068 -2.608 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.381 5.675 -1.383 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.789 5.632 -3.725 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.154 6.814 -1.270 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.561 6.764 -3.624 1.00 0.00 C ATOM 412 CZ TYR A 36 3.744 7.354 -2.397 1.00 0.00 C ATOM 413 OH TYR A 36 4.516 8.499 -2.299 1.00 0.00 O ATOM 0 H TYR A 36 -0.276 2.001 -2.998 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.577 4.497 -1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.503 3.183 -1.868 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.656 3.258 -3.612 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.925 5.252 -0.500 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.651 5.171 -4.692 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.297 7.280 -0.306 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.021 7.188 -4.504 1.00 0.00 H new ATOM 0 HH TYR A 36 4.856 8.741 -3.186 1.00 0.00 H new ATOM 423 N LYS A 37 -0.170 4.726 -5.177 1.00 0.00 N ATOM 424 CA LYS A 37 -0.250 5.648 -6.291 1.00 0.00 C ATOM 425 C LYS A 37 -1.712 5.974 -6.648 1.00 0.00 C ATOM 426 O LYS A 37 -1.998 6.969 -7.320 1.00 0.00 O ATOM 427 CB LYS A 37 0.491 5.069 -7.492 1.00 0.00 C ATOM 428 CG LYS A 37 0.716 6.069 -8.611 1.00 0.00 C ATOM 429 CD LYS A 37 1.396 5.445 -9.812 1.00 0.00 C ATOM 430 CE LYS A 37 0.521 4.392 -10.457 1.00 0.00 C ATOM 431 NZ LYS A 37 1.120 3.868 -11.692 1.00 0.00 N ATOM 0 H LYS A 37 0.111 3.779 -5.432 1.00 0.00 H new ATOM 0 HA LYS A 37 0.225 6.585 -6.000 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.456 4.684 -7.161 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.073 4.222 -7.882 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.242 6.490 -8.917 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.324 6.895 -8.241 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.633 6.220 -10.541 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.341 4.997 -9.505 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.360 3.574 -9.755 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.457 4.818 -10.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.492 3.149 -12.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.251 4.645 -12.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.042 3.439 -11.476 1.00 0.00 H new ATOM 445 N SER A 38 -2.623 5.163 -6.164 1.00 0.00 N ATOM 446 CA SER A 38 -4.028 5.358 -6.426 1.00 0.00 C ATOM 447 C SER A 38 -4.727 5.950 -5.192 1.00 0.00 C ATOM 448 O SER A 38 -5.952 5.913 -5.091 1.00 0.00 O ATOM 449 CB SER A 38 -4.664 4.029 -6.806 1.00 0.00 C ATOM 450 OG SER A 38 -3.927 3.396 -7.846 1.00 0.00 O ATOM 0 H SER A 38 -2.412 4.353 -5.580 1.00 0.00 H new ATOM 0 HA SER A 38 -4.142 6.059 -7.253 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.704 3.377 -5.933 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.692 4.192 -7.130 1.00 0.00 H new ATOM 0 HG SER A 38 -3.439 2.629 -7.481 1.00 0.00 H new ATOM 456 N TYR A 39 -3.919 6.478 -4.251 1.00 0.00 N ATOM 457 CA TYR A 39 -4.402 7.183 -3.032 1.00 0.00 C ATOM 458 C TYR A 39 -5.064 6.248 -2.016 1.00 0.00 C ATOM 459 O TYR A 39 -5.807 6.704 -1.144 1.00 0.00 O ATOM 460 CB TYR A 39 -5.380 8.334 -3.384 1.00 0.00 C ATOM 461 CG TYR A 39 -4.812 9.388 -4.302 1.00 0.00 C ATOM 462 CD1 TYR A 39 -4.118 10.472 -3.799 1.00 0.00 C ATOM 463 CD2 TYR A 39 -4.972 9.291 -5.676 1.00 0.00 C ATOM 464 CE1 TYR A 39 -3.599 11.429 -4.641 1.00 0.00 C ATOM 465 CE2 TYR A 39 -4.455 10.236 -6.522 1.00 0.00 C ATOM 466 CZ TYR A 39 -3.771 11.304 -6.005 1.00 0.00 C ATOM 467 OH TYR A 39 -3.245 12.256 -6.859 1.00 0.00 O ATOM 0 H TYR A 39 -2.902 6.430 -4.310 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.507 7.598 -2.569 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -6.269 7.907 -3.849 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.703 8.813 -2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.981 10.569 -2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.515 8.453 -6.087 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.060 12.273 -4.237 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -4.586 10.140 -7.590 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.456 12.016 -7.786 1.00 0.00 H new ATOM 477 N ASN A 40 -4.764 4.981 -2.074 1.00 0.00 N ATOM 478 CA ASN A 40 -5.396 4.042 -1.160 1.00 0.00 C ATOM 479 C ASN A 40 -4.442 3.473 -0.155 1.00 0.00 C ATOM 480 O ASN A 40 -3.208 3.413 -0.381 1.00 0.00 O ATOM 481 CB ASN A 40 -6.146 2.921 -1.881 1.00 0.00 C ATOM 482 CG ASN A 40 -7.434 3.390 -2.514 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.485 3.394 -1.883 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.373 3.790 -3.750 1.00 0.00 N ATOM 0 H ASN A 40 -4.099 4.569 -2.729 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.132 4.634 -0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.502 2.496 -2.651 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.365 2.122 -1.172 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.215 4.119 -4.222 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.483 3.774 -4.248 1.00 0.00 H new ATOM 491 N SER A 41 -4.998 3.115 0.959 1.00 0.00 N ATOM 492 CA SER A 41 -4.329 2.528 2.034 1.00 0.00 C ATOM 493 C SER A 41 -4.377 0.994 1.873 1.00 0.00 C ATOM 494 O SER A 41 -5.009 0.481 0.939 1.00 0.00 O ATOM 495 CB SER A 41 -5.088 2.980 3.243 1.00 0.00 C ATOM 496 OG SER A 41 -5.623 4.290 2.998 1.00 0.00 O ATOM 0 H SER A 41 -5.995 3.241 1.134 1.00 0.00 H new ATOM 0 HA SER A 41 -3.278 2.809 2.103 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.894 2.280 3.465 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.433 2.998 4.114 1.00 0.00 H new ATOM 0 HG SER A 41 -6.123 4.592 3.785 1.00 0.00 H new ATOM 502 N CYS A 42 -3.759 0.260 2.780 1.00 0.00 N ATOM 503 CA CYS A 42 -3.657 -1.184 2.609 1.00 0.00 C ATOM 504 C CYS A 42 -4.458 -2.014 3.587 1.00 0.00 C ATOM 505 O CYS A 42 -4.211 -3.217 3.724 1.00 0.00 O ATOM 506 CB CYS A 42 -2.213 -1.627 2.584 1.00 0.00 C ATOM 507 SG CYS A 42 -1.355 -1.106 1.107 1.00 0.00 S ATOM 0 H CYS A 42 -3.327 0.627 3.628 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.119 -1.376 1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.699 -1.226 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.170 -2.713 2.660 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.180 -2.128 0.323 1.00 0.00 H new ATOM 512 N ALA A 43 -5.437 -1.429 4.224 1.00 0.00 N ATOM 513 CA ALA A 43 -6.281 -2.211 5.101 1.00 0.00 C ATOM 514 C ALA A 43 -7.178 -3.106 4.248 1.00 0.00 C ATOM 515 O ALA A 43 -8.012 -2.613 3.471 1.00 0.00 O ATOM 516 CB ALA A 43 -7.102 -1.320 6.011 1.00 0.00 C ATOM 0 H ALA A 43 -5.670 -0.438 4.159 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.658 -2.831 5.745 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.726 -1.937 6.658 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.436 -0.712 6.622 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.736 -0.670 5.408 1.00 0.00 H new ATOM 522 N GLY A 44 -7.006 -4.396 4.381 1.00 0.00 N ATOM 523 CA GLY A 44 -7.739 -5.341 3.573 1.00 0.00 C ATOM 524 C GLY A 44 -6.862 -6.031 2.549 1.00 0.00 C ATOM 525 O GLY A 44 -7.275 -7.023 1.944 1.00 0.00 O ATOM 0 H GLY A 44 -6.360 -4.820 5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.195 -6.090 4.220 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.551 -4.824 3.062 1.00 0.00 H new ATOM 529 N CYS A 45 -5.642 -5.547 2.381 1.00 0.00 N ATOM 530 CA CYS A 45 -4.700 -6.160 1.451 1.00 0.00 C ATOM 531 C CYS A 45 -4.092 -7.394 2.090 1.00 0.00 C ATOM 532 O CYS A 45 -4.402 -7.732 3.224 1.00 0.00 O ATOM 533 CB CYS A 45 -3.560 -5.199 1.108 1.00 0.00 C ATOM 534 SG CYS A 45 -4.041 -3.671 0.309 1.00 0.00 S ATOM 0 H CYS A 45 -5.278 -4.732 2.875 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.245 -6.416 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.028 -4.954 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.854 -5.719 0.460 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.084 -2.799 0.428 1.00 0.00 H new ATOM 539 N HIS A 46 -3.229 -8.066 1.372 1.00 0.00 N ATOM 540 CA HIS A 46 -2.515 -9.205 1.931 1.00 0.00 C ATOM 541 C HIS A 46 -1.032 -8.919 1.965 1.00 0.00 C ATOM 542 O HIS A 46 -0.210 -9.819 2.110 1.00 0.00 O ATOM 543 CB HIS A 46 -2.810 -10.510 1.178 1.00 0.00 C ATOM 544 CG HIS A 46 -4.198 -11.035 1.399 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.582 -11.684 2.547 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.298 -10.990 0.617 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.850 -12.013 2.459 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.309 -11.603 1.298 1.00 0.00 N ATOM 0 H HIS A 46 -2.998 -7.852 0.402 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.873 -9.351 2.950 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.659 -10.345 0.111 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.091 -11.268 1.488 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.365 -10.550 -0.367 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.420 -12.533 3.214 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.264 -11.723 0.961 1.00 0.00 H new ATOM 557 N CYS A 47 -0.710 -7.645 1.874 1.00 0.00 N ATOM 558 CA CYS A 47 0.655 -7.179 1.893 1.00 0.00 C ATOM 559 C CYS A 47 1.310 -7.393 3.254 1.00 0.00 C ATOM 560 O CYS A 47 0.676 -7.219 4.312 1.00 0.00 O ATOM 561 CB CYS A 47 0.742 -5.710 1.453 1.00 0.00 C ATOM 562 SG CYS A 47 -0.412 -4.594 2.290 1.00 0.00 S ATOM 0 H CYS A 47 -1.399 -6.898 1.784 1.00 0.00 H new ATOM 0 HA CYS A 47 1.214 -7.778 1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.758 -5.354 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.562 -5.656 0.379 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.488 -3.475 1.632 1.00 0.00 H new ATOM 567 N VAL A 48 2.560 -7.779 3.207 1.00 0.00 N ATOM 568 CA VAL A 48 3.365 -8.066 4.374 1.00 0.00 C ATOM 569 C VAL A 48 4.505 -7.064 4.422 1.00 0.00 C ATOM 570 O VAL A 48 5.206 -6.868 3.421 1.00 0.00 O ATOM 571 CB VAL A 48 3.951 -9.507 4.309 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.823 -9.803 5.516 1.00 0.00 C ATOM 573 CG2 VAL A 48 2.840 -10.535 4.199 1.00 0.00 C ATOM 0 H VAL A 48 3.064 -7.907 2.329 1.00 0.00 H new ATOM 0 HA VAL A 48 2.742 -7.993 5.266 1.00 0.00 H new ATOM 0 HB VAL A 48 4.574 -9.569 3.417 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.217 -10.817 5.441 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.650 -9.094 5.550 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.229 -9.711 6.425 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.272 -11.535 4.155 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.187 -10.460 5.069 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.261 -10.350 3.294 1.00 0.00 H new ATOM 583 N GLY A 49 4.698 -6.447 5.567 1.00 0.00 N ATOM 584 CA GLY A 49 5.697 -5.417 5.692 1.00 0.00 C ATOM 585 C GLY A 49 5.207 -4.176 5.024 1.00 0.00 C ATOM 586 O GLY A 49 5.936 -3.507 4.297 1.00 0.00 O ATOM 0 H GLY A 49 4.176 -6.642 6.421 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.905 -5.221 6.744 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.633 -5.744 5.238 1.00 0.00 H new ATOM 590 N CYS A 50 3.957 -3.883 5.255 1.00 0.00 N ATOM 591 CA CYS A 50 3.302 -2.798 4.608 1.00 0.00 C ATOM 592 C CYS A 50 3.565 -1.476 5.271 1.00 0.00 C ATOM 593 O CYS A 50 3.101 -1.218 6.381 1.00 0.00 O ATOM 594 CB CYS A 50 1.797 -3.042 4.562 1.00 0.00 C ATOM 595 SG CYS A 50 0.829 -1.588 4.092 1.00 0.00 S ATOM 0 H CYS A 50 3.365 -4.400 5.905 1.00 0.00 H new ATOM 0 HA CYS A 50 3.711 -2.749 3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.591 -3.846 3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.465 -3.385 5.542 1.00 0.00 H new ATOM 0 HG CYS A 50 0.918 -1.404 2.808 1.00 0.00 H new ATOM 600 N LYS A 51 4.322 -0.653 4.618 1.00 0.00 N ATOM 601 CA LYS A 51 4.403 0.713 5.020 1.00 0.00 C ATOM 602 C LYS A 51 3.620 1.492 4.009 1.00 0.00 C ATOM 603 O LYS A 51 4.109 1.783 2.923 1.00 0.00 O ATOM 604 CB LYS A 51 5.850 1.259 5.085 1.00 0.00 C ATOM 605 CG LYS A 51 6.748 0.729 6.212 1.00 0.00 C ATOM 606 CD LYS A 51 7.087 -0.750 6.081 1.00 0.00 C ATOM 607 CE LYS A 51 8.056 -1.192 7.168 1.00 0.00 C ATOM 608 NZ LYS A 51 7.491 -1.039 8.533 1.00 0.00 N ATOM 0 H LYS A 51 4.890 -0.902 3.808 1.00 0.00 H new ATOM 0 HA LYS A 51 4.010 0.807 6.032 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.337 1.041 4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.798 2.344 5.176 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.673 1.305 6.228 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.252 0.896 7.168 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.174 -1.342 6.142 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.525 -0.940 5.101 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.327 -2.235 7.006 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.973 -0.609 7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.124 -1.492 9.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.398 -0.028 8.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.555 -1.490 8.574 1.00 0.00 H new ATOM 622 N ASN A 52 2.386 1.720 4.308 1.00 0.00 N ATOM 623 CA ASN A 52 1.540 2.514 3.465 1.00 0.00 C ATOM 624 C ASN A 52 1.242 3.803 4.194 1.00 0.00 C ATOM 625 O ASN A 52 0.629 3.770 5.258 1.00 0.00 O ATOM 626 CB ASN A 52 0.243 1.778 3.118 1.00 0.00 C ATOM 627 CG ASN A 52 -0.663 2.578 2.189 1.00 0.00 C ATOM 628 OD1 ASN A 52 -1.447 3.380 2.628 1.00 0.00 O ATOM 629 ND2 ASN A 52 -0.562 2.354 0.901 1.00 0.00 N ATOM 0 H ASN A 52 1.928 1.362 5.146 1.00 0.00 H new ATOM 0 HA ASN A 52 2.048 2.716 2.522 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.487 0.825 2.648 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.297 1.551 4.037 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.155 2.864 0.247 1.00 0.00 H new ATOM 0 HD22 ASN A 52 0.110 1.670 0.554 1.00 0.00 H new ATOM 636 N PRO A 53 1.696 4.945 3.668 1.00 0.00 N ATOM 637 CA PRO A 53 1.497 6.265 4.306 1.00 0.00 C ATOM 638 C PRO A 53 0.031 6.727 4.374 1.00 0.00 C ATOM 639 O PRO A 53 -0.270 7.749 4.994 1.00 0.00 O ATOM 640 CB PRO A 53 2.287 7.216 3.410 1.00 0.00 C ATOM 641 CG PRO A 53 3.231 6.350 2.678 1.00 0.00 C ATOM 642 CD PRO A 53 2.506 5.066 2.448 1.00 0.00 C ATOM 0 HA PRO A 53 1.819 6.232 5.347 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.630 7.752 2.725 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.814 7.967 3.998 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.529 6.806 1.734 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.141 6.188 3.255 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.888 5.102 1.551 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.191 4.227 2.329 1.00 0.00 H new ATOM 650 N HIS A 54 -0.865 6.004 3.759 1.00 0.00 N ATOM 651 CA HIS A 54 -2.259 6.389 3.773 1.00 0.00 C ATOM 652 C HIS A 54 -2.994 5.682 4.880 1.00 0.00 C ATOM 653 O HIS A 54 -2.811 4.486 5.111 1.00 0.00 O ATOM 654 CB HIS A 54 -2.970 6.116 2.436 1.00 0.00 C ATOM 655 CG HIS A 54 -2.535 6.968 1.296 1.00 0.00 C ATOM 656 ND1 HIS A 54 -3.279 8.017 0.820 1.00 0.00 N ATOM 657 CD2 HIS A 54 -1.444 6.899 0.506 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.673 8.555 -0.203 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.555 7.898 -0.421 1.00 0.00 N ATOM 0 H HIS A 54 -0.661 5.148 3.243 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.275 7.466 3.942 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.813 5.071 2.167 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -4.042 6.251 2.580 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.635 6.188 0.590 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -3.030 9.399 -0.775 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.882 8.100 -1.160 1.00 0.00 H new