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 -48:sc= 0.0192 USER MOD Set 1.2: A 16 CYS SG : rot 149:sc= -0.155 USER MOD Set 1.3: A 28 CYS SG : rot 177:sc= -0.12 USER MOD Set 1.4: A 33 CYS SG : rot 132:sc= -0.0353 USER MOD Set 1.5: A 35 CYS SG : rot 125:sc= 0.51 USER MOD Set 1.6: A 42 CYS SG : rot -98:sc= 0.88 USER MOD Set 1.7: A 45 CYS SG : rot 47:sc= -3.22! USER MOD Set 1.8: A 47 CYS SG : rot -162:sc= -5.75! USER MOD Set 1.9: A 50 CYS SG : rot -130:sc= -1.22 USER MOD Set 1.10: A 52 ASN : amide:sc= -0.286 K(o=-11,f=-14) USER MOD Set 1.11: A 54 HIS : no HD1:sc= -1.77 K(o=-11,f=-12!) USER MOD Set 2.1: A 37 LYS NZ :NH3+ 149:sc= -1.52 (180deg=-2.81!) USER MOD Set 2.2: A 38 SER OG : rot 95:sc=-0.00807 USER MOD Single : A 13 LYS NZ :NH3+ 170:sc= -0.0053 (180deg=-0.121) USER MOD Single : A 26 THR OG1 : rot -30:sc= 0.249 USER MOD Single : A 27 THR OG1 : rot 127:sc= 0.351 USER MOD Single : A 30 ASN : amide:sc= 1.38 K(o=1.4,f=-5.6!) 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 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.0444 X(o=-0.044,f=-0.044) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0244 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.406 -1.367 -4.520 1.00 0.00 N ATOM 65 CA PRO A 12 -7.456 -2.382 -4.972 1.00 0.00 C ATOM 66 C PRO A 12 -6.699 -3.011 -3.807 1.00 0.00 C ATOM 67 O PRO A 12 -6.350 -2.326 -2.832 1.00 0.00 O ATOM 68 CB PRO A 12 -6.467 -1.615 -5.865 1.00 0.00 C ATOM 69 CG PRO A 12 -7.057 -0.256 -6.055 1.00 0.00 C ATOM 70 CD PRO A 12 -7.957 -0.014 -4.879 1.00 0.00 C ATOM 0 HA PRO A 12 -7.967 -3.196 -5.486 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.485 -1.553 -5.396 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.332 -2.120 -6.822 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.276 0.502 -6.108 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.616 -0.203 -6.989 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.426 0.466 -4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.795 0.633 -5.139 1.00 0.00 H new ATOM 78 N LYS A 13 -6.451 -4.289 -3.900 1.00 0.00 N ATOM 79 CA LYS A 13 -5.715 -4.982 -2.882 1.00 0.00 C ATOM 80 C LYS A 13 -4.373 -5.430 -3.435 1.00 0.00 C ATOM 81 O LYS A 13 -4.297 -6.170 -4.423 1.00 0.00 O ATOM 82 CB LYS A 13 -6.514 -6.162 -2.272 1.00 0.00 C ATOM 83 CG LYS A 13 -6.933 -7.259 -3.257 1.00 0.00 C ATOM 84 CD LYS A 13 -7.661 -8.409 -2.562 1.00 0.00 C ATOM 85 CE LYS A 13 -8.990 -7.972 -1.952 1.00 0.00 C ATOM 86 NZ LYS A 13 -9.954 -7.523 -2.976 1.00 0.00 N ATOM 0 H LYS A 13 -6.752 -4.875 -4.679 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.540 -4.289 -2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.912 -6.616 -1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.411 -5.763 -1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.580 -6.830 -4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.050 -7.645 -3.766 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.840 -9.209 -3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.023 -8.820 -1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.420 -8.801 -1.390 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.814 -7.164 -1.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.890 -7.398 -2.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.636 -6.619 -3.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.016 -8.236 -3.731 1.00 0.00 H new ATOM 100 N CYS A 14 -3.326 -4.955 -2.832 1.00 0.00 N ATOM 101 CA CYS A 14 -1.995 -5.292 -3.265 1.00 0.00 C ATOM 102 C CYS A 14 -1.507 -6.506 -2.506 1.00 0.00 C ATOM 103 O CYS A 14 -1.985 -6.793 -1.401 1.00 0.00 O ATOM 104 CB CYS A 14 -1.039 -4.131 -3.024 1.00 0.00 C ATOM 105 SG CYS A 14 -0.823 -3.728 -1.284 1.00 0.00 S ATOM 0 H CYS A 14 -3.364 -4.326 -2.030 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.024 -5.507 -4.333 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.068 -4.375 -3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.409 -3.251 -3.549 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.986 -3.649 -0.709 1.00 0.00 H new ATOM 110 N ARG A 15 -0.555 -7.182 -3.074 1.00 0.00 N ATOM 111 CA ARG A 15 0.019 -8.370 -2.489 1.00 0.00 C ATOM 112 C ARG A 15 1.544 -8.128 -2.401 1.00 0.00 C ATOM 113 O ARG A 15 2.390 -8.998 -2.659 1.00 0.00 O ATOM 114 CB ARG A 15 -0.404 -9.577 -3.377 1.00 0.00 C ATOM 115 CG ARG A 15 -0.127 -10.986 -2.829 1.00 0.00 C ATOM 116 CD ARG A 15 1.172 -11.561 -3.364 1.00 0.00 C ATOM 117 NE ARG A 15 1.133 -11.727 -4.825 1.00 0.00 N ATOM 118 CZ ARG A 15 1.832 -11.001 -5.717 1.00 0.00 C ATOM 119 NH1 ARG A 15 2.556 -9.943 -5.322 1.00 0.00 N ATOM 120 NH2 ARG A 15 1.779 -11.310 -6.999 1.00 0.00 N ATOM 0 H ARG A 15 -0.144 -6.925 -3.971 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.329 -8.594 -1.481 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.473 -9.495 -3.571 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.102 -9.483 -4.338 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.086 -10.950 -1.740 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.952 -11.647 -3.095 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.999 -10.904 -3.094 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.364 -12.525 -2.893 1.00 0.00 H new ATOM 0 HE ARG A 15 0.523 -12.456 -5.194 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.581 -9.681 -4.336 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.082 -9.400 -6.007 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.210 -12.097 -7.311 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.307 -10.762 -7.678 1.00 0.00 H new ATOM 134 N CYS A 16 1.866 -6.906 -2.015 1.00 0.00 N ATOM 135 CA CYS A 16 3.242 -6.449 -1.856 1.00 0.00 C ATOM 136 C CYS A 16 3.941 -7.208 -0.722 1.00 0.00 C ATOM 137 O CYS A 16 3.336 -7.495 0.300 1.00 0.00 O ATOM 138 CB CYS A 16 3.275 -4.943 -1.524 1.00 0.00 C ATOM 139 SG CYS A 16 2.588 -3.833 -2.773 1.00 0.00 S ATOM 0 H CYS A 16 1.172 -6.191 -1.799 1.00 0.00 H new ATOM 0 HA CYS A 16 3.760 -6.636 -2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.733 -4.786 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.311 -4.655 -1.343 1.00 0.00 H new ATOM 0 HG CYS A 16 2.070 -2.792 -2.191 1.00 0.00 H new ATOM 144 N GLY A 17 5.180 -7.582 -0.937 1.00 0.00 N ATOM 145 CA GLY A 17 5.974 -8.193 0.109 1.00 0.00 C ATOM 146 C GLY A 17 6.087 -9.675 -0.071 1.00 0.00 C ATOM 147 O GLY A 17 7.187 -10.242 -0.035 1.00 0.00 O ATOM 0 H GLY A 17 5.664 -7.475 -1.829 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.970 -7.751 0.114 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.525 -7.978 1.079 1.00 0.00 H new ATOM 257 N THR A 26 10.071 -0.184 2.205 1.00 0.00 N ATOM 258 CA THR A 26 9.427 0.802 1.343 1.00 0.00 C ATOM 259 C THR A 26 8.424 0.146 0.410 1.00 0.00 C ATOM 260 O THR A 26 7.970 0.756 -0.558 1.00 0.00 O ATOM 261 CB THR A 26 10.497 1.554 0.514 1.00 0.00 C ATOM 262 OG1 THR A 26 11.423 0.602 -0.069 1.00 0.00 O ATOM 263 CG2 THR A 26 11.262 2.549 1.380 1.00 0.00 C ATOM 0 HA THR A 26 8.891 1.508 1.978 1.00 0.00 H new ATOM 0 HB THR A 26 9.990 2.106 -0.277 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.499 -0.180 0.516 1.00 0.00 H new ATOM 0 HG21 THR A 26 12.007 3.063 0.772 1.00 0.00 H new ATOM 0 HG22 THR A 26 10.567 3.279 1.796 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.760 2.018 2.191 1.00 0.00 H new ATOM 271 N THR A 27 8.061 -1.062 0.753 1.00 0.00 N ATOM 272 CA THR A 27 7.212 -1.946 -0.015 1.00 0.00 C ATOM 273 C THR A 27 5.920 -1.268 -0.534 1.00 0.00 C ATOM 274 O THR A 27 5.730 -1.120 -1.738 1.00 0.00 O ATOM 275 CB THR A 27 6.853 -3.081 0.906 1.00 0.00 C ATOM 276 OG1 THR A 27 7.971 -3.256 1.786 1.00 0.00 O ATOM 277 CG2 THR A 27 6.637 -4.352 0.121 1.00 0.00 C ATOM 0 H THR A 27 8.367 -1.484 1.629 1.00 0.00 H new ATOM 0 HA THR A 27 7.748 -2.271 -0.906 1.00 0.00 H new ATOM 0 HB THR A 27 5.934 -2.861 1.450 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.661 -3.240 2.716 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.378 -5.162 0.803 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.826 -4.206 -0.592 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.551 -4.608 -0.416 1.00 0.00 H new ATOM 285 N CYS A 28 5.052 -0.863 0.369 1.00 0.00 N ATOM 286 CA CYS A 28 3.809 -0.194 -0.014 1.00 0.00 C ATOM 287 C CYS A 28 3.963 1.317 -0.168 1.00 0.00 C ATOM 288 O CYS A 28 3.037 2.000 -0.557 1.00 0.00 O ATOM 289 CB CYS A 28 2.628 -0.582 0.889 1.00 0.00 C ATOM 290 SG CYS A 28 2.094 -2.305 0.673 1.00 0.00 S ATOM 0 H CYS A 28 5.176 -0.981 1.374 1.00 0.00 H new ATOM 0 HA CYS A 28 3.567 -0.566 -1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.909 -0.424 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.788 0.080 0.681 1.00 0.00 H new ATOM 0 HG CYS A 28 1.143 -2.574 1.517 1.00 0.00 H new ATOM 295 N ARG A 29 5.137 1.823 0.153 1.00 0.00 N ATOM 296 CA ARG A 29 5.389 3.262 0.139 1.00 0.00 C ATOM 297 C ARG A 29 5.931 3.727 -1.209 1.00 0.00 C ATOM 298 O ARG A 29 6.053 4.922 -1.463 1.00 0.00 O ATOM 299 CB ARG A 29 6.346 3.631 1.299 1.00 0.00 C ATOM 300 CG ARG A 29 6.633 5.116 1.483 1.00 0.00 C ATOM 301 CD ARG A 29 7.425 5.363 2.758 1.00 0.00 C ATOM 302 NE ARG A 29 7.716 6.787 2.971 1.00 0.00 N ATOM 303 CZ ARG A 29 7.591 7.439 4.144 1.00 0.00 C ATOM 304 NH1 ARG A 29 7.084 6.819 5.224 1.00 0.00 N ATOM 305 NH2 ARG A 29 7.951 8.711 4.227 1.00 0.00 N ATOM 0 H ARG A 29 5.941 1.259 0.430 1.00 0.00 H new ATOM 0 HA ARG A 29 4.443 3.784 0.287 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.925 3.245 2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.293 3.115 1.140 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.191 5.491 0.625 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.695 5.670 1.520 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.865 4.978 3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.361 4.806 2.714 1.00 0.00 H new ATOM 0 HE ARG A 29 8.038 7.325 2.167 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.789 5.845 5.161 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.994 7.323 6.106 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.320 9.191 3.406 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.859 9.210 5.112 1.00 0.00 H new ATOM 319 N ASN A 30 6.225 2.807 -2.081 1.00 0.00 N ATOM 320 CA ASN A 30 6.794 3.185 -3.364 1.00 0.00 C ATOM 321 C ASN A 30 5.768 3.009 -4.475 1.00 0.00 C ATOM 322 O ASN A 30 4.689 2.451 -4.255 1.00 0.00 O ATOM 323 CB ASN A 30 8.108 2.428 -3.681 1.00 0.00 C ATOM 324 CG ASN A 30 7.912 0.997 -4.134 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.796 0.734 -5.318 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.889 0.079 -3.228 1.00 0.00 N ATOM 0 H ASN A 30 6.088 1.806 -1.943 1.00 0.00 H new ATOM 0 HA ASN A 30 7.059 4.240 -3.301 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.648 2.971 -4.457 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.739 2.432 -2.792 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.771 -0.898 -3.495 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.989 0.330 -2.245 1.00 0.00 H new ATOM 333 N SER A 31 6.130 3.437 -5.665 1.00 0.00 N ATOM 334 CA SER A 31 5.249 3.475 -6.824 1.00 0.00 C ATOM 335 C SER A 31 4.816 2.087 -7.346 1.00 0.00 C ATOM 336 O SER A 31 4.004 2.000 -8.274 1.00 0.00 O ATOM 337 CB SER A 31 5.949 4.242 -7.920 1.00 0.00 C ATOM 338 OG SER A 31 6.422 5.491 -7.426 1.00 0.00 O ATOM 0 H SER A 31 7.070 3.779 -5.864 1.00 0.00 H new ATOM 0 HA SER A 31 4.326 3.963 -6.510 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.783 3.657 -8.307 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.264 4.408 -8.751 1.00 0.00 H new ATOM 0 HG SER A 31 6.875 5.977 -8.146 1.00 0.00 H new ATOM 344 N ARG A 32 5.338 1.015 -6.774 1.00 0.00 N ATOM 345 CA ARG A 32 4.939 -0.312 -7.206 1.00 0.00 C ATOM 346 C ARG A 32 3.727 -0.797 -6.444 1.00 0.00 C ATOM 347 O ARG A 32 3.224 -1.896 -6.684 1.00 0.00 O ATOM 348 CB ARG A 32 6.079 -1.327 -7.113 1.00 0.00 C ATOM 349 CG ARG A 32 7.304 -0.973 -7.948 1.00 0.00 C ATOM 350 CD ARG A 32 6.935 -0.634 -9.385 1.00 0.00 C ATOM 351 NE ARG A 32 6.174 -1.698 -10.040 1.00 0.00 N ATOM 352 CZ ARG A 32 5.486 -1.554 -11.175 1.00 0.00 C ATOM 353 NH1 ARG A 32 5.474 -0.377 -11.818 1.00 0.00 N ATOM 354 NH2 ARG A 32 4.803 -2.583 -11.658 1.00 0.00 N ATOM 0 H ARG A 32 6.027 1.036 -6.022 1.00 0.00 H new ATOM 0 HA ARG A 32 4.672 -0.226 -8.259 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.380 -1.423 -6.070 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.708 -2.302 -7.429 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.818 -0.125 -7.496 1.00 0.00 H new ATOM 0 HG3 ARG A 32 8.002 -1.810 -7.941 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.350 0.286 -9.398 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.845 -0.441 -9.953 1.00 0.00 H new ATOM 0 HE ARG A 32 6.169 -2.617 -9.597 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.993 0.416 -11.440 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.946 -0.275 -12.685 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.806 -3.475 -11.163 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.274 -2.483 -12.524 1.00 0.00 H new ATOM 368 N CYS A 33 3.250 0.011 -5.534 1.00 0.00 N ATOM 369 CA CYS A 33 2.077 -0.326 -4.817 1.00 0.00 C ATOM 370 C CYS A 33 0.900 0.438 -5.407 1.00 0.00 C ATOM 371 O CYS A 33 0.839 1.679 -5.313 1.00 0.00 O ATOM 372 CB CYS A 33 2.229 -0.025 -3.340 1.00 0.00 C ATOM 373 SG CYS A 33 0.807 -0.524 -2.356 1.00 0.00 S ATOM 0 H CYS A 33 3.667 0.907 -5.281 1.00 0.00 H new ATOM 0 HA CYS A 33 1.899 -1.397 -4.909 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.117 -0.532 -2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.393 1.045 -3.210 1.00 0.00 H new ATOM 0 HG CYS A 33 1.212 -1.187 -1.314 1.00 0.00 H new ATOM 378 N PRO A 34 -0.063 -0.285 -6.021 1.00 0.00 N ATOM 379 CA PRO A 34 -1.225 0.329 -6.675 1.00 0.00 C ATOM 380 C PRO A 34 -2.091 1.106 -5.692 1.00 0.00 C ATOM 381 O PRO A 34 -2.800 2.024 -6.072 1.00 0.00 O ATOM 382 CB PRO A 34 -2.005 -0.865 -7.251 1.00 0.00 C ATOM 383 CG PRO A 34 -1.514 -2.054 -6.501 1.00 0.00 C ATOM 384 CD PRO A 34 -0.086 -1.761 -6.149 1.00 0.00 C ATOM 0 HA PRO A 34 -0.925 1.053 -7.433 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.079 -0.733 -7.120 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -1.825 -0.973 -8.321 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.110 -2.223 -5.604 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.589 -2.956 -7.108 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.208 -2.250 -5.220 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.599 -2.108 -6.923 1.00 0.00 H new ATOM 392 N CYS A 35 -2.001 0.738 -4.429 1.00 0.00 N ATOM 393 CA CYS A 35 -2.750 1.392 -3.383 1.00 0.00 C ATOM 394 C CYS A 35 -2.219 2.788 -3.173 1.00 0.00 C ATOM 395 O CYS A 35 -2.923 3.760 -3.408 1.00 0.00 O ATOM 396 CB CYS A 35 -2.650 0.598 -2.097 1.00 0.00 C ATOM 397 SG CYS A 35 -3.255 -1.079 -2.251 1.00 0.00 S ATOM 0 H CYS A 35 -1.406 -0.023 -4.103 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.798 1.450 -3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.609 0.573 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.214 1.110 -1.317 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.331 -1.910 -1.869 1.00 0.00 H new ATOM 402 N TYR A 36 -0.953 2.865 -2.796 1.00 0.00 N ATOM 403 CA TYR A 36 -0.262 4.119 -2.532 1.00 0.00 C ATOM 404 C TYR A 36 -0.390 5.093 -3.691 1.00 0.00 C ATOM 405 O TYR A 36 -0.757 6.267 -3.500 1.00 0.00 O ATOM 406 CB TYR A 36 1.222 3.842 -2.263 1.00 0.00 C ATOM 407 CG TYR A 36 2.069 5.085 -2.101 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.032 5.814 -0.933 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.892 5.536 -3.133 1.00 0.00 C ATOM 410 CE1 TYR A 36 2.787 6.954 -0.778 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.651 6.679 -2.991 1.00 0.00 C ATOM 412 CZ TYR A 36 3.594 7.387 -1.802 1.00 0.00 C ATOM 413 OH TYR A 36 4.337 8.542 -1.636 1.00 0.00 O ATOM 0 H TYR A 36 -0.365 2.043 -2.662 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.727 4.575 -1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.309 3.238 -1.360 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.623 3.248 -3.084 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.398 5.485 -0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.936 4.981 -4.059 1.00 0.00 H new ATOM 0 HE1 TYR A 36 2.745 7.508 0.148 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.283 7.018 -3.798 1.00 0.00 H new ATOM 0 HH TYR A 36 4.857 8.716 -2.448 1.00 0.00 H new ATOM 423 N LYS A 37 -0.123 4.599 -4.877 1.00 0.00 N ATOM 424 CA LYS A 37 -0.098 5.422 -6.060 1.00 0.00 C ATOM 425 C LYS A 37 -1.516 5.921 -6.404 1.00 0.00 C ATOM 426 O LYS A 37 -1.684 7.034 -6.861 1.00 0.00 O ATOM 427 CB LYS A 37 0.538 4.620 -7.221 1.00 0.00 C ATOM 428 CG LYS A 37 1.267 5.459 -8.289 1.00 0.00 C ATOM 429 CD LYS A 37 0.364 6.350 -9.170 1.00 0.00 C ATOM 430 CE LYS A 37 -0.500 5.573 -10.189 1.00 0.00 C ATOM 431 NZ LYS A 37 -1.600 4.781 -9.584 1.00 0.00 N ATOM 0 H LYS A 37 0.083 3.615 -5.048 1.00 0.00 H new ATOM 0 HA LYS A 37 0.511 6.309 -5.884 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.246 3.906 -6.800 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.245 4.042 -7.711 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.997 6.095 -7.789 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.824 4.783 -8.938 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.293 6.932 -8.524 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.990 7.060 -9.710 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.927 6.281 -10.899 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.145 4.902 -10.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.399 4.733 -10.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.263 3.819 -9.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.910 5.235 -8.701 1.00 0.00 H new ATOM 445 N SER A 38 -2.525 5.106 -6.142 1.00 0.00 N ATOM 446 CA SER A 38 -3.903 5.485 -6.443 1.00 0.00 C ATOM 447 C SER A 38 -4.634 6.039 -5.209 1.00 0.00 C ATOM 448 O SER A 38 -5.866 6.092 -5.175 1.00 0.00 O ATOM 449 CB SER A 38 -4.654 4.303 -7.043 1.00 0.00 C ATOM 450 OG SER A 38 -4.027 3.871 -8.251 1.00 0.00 O ATOM 0 H SER A 38 -2.421 4.182 -5.724 1.00 0.00 H new ATOM 0 HA SER A 38 -3.873 6.291 -7.177 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.682 3.481 -6.327 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.687 4.586 -7.244 1.00 0.00 H new ATOM 0 HG SER A 38 -3.406 3.139 -8.054 1.00 0.00 H new ATOM 456 N TYR A 39 -3.850 6.450 -4.206 1.00 0.00 N ATOM 457 CA TYR A 39 -4.333 7.135 -2.988 1.00 0.00 C ATOM 458 C TYR A 39 -5.144 6.227 -2.038 1.00 0.00 C ATOM 459 O TYR A 39 -5.791 6.714 -1.120 1.00 0.00 O ATOM 460 CB TYR A 39 -5.147 8.402 -3.336 1.00 0.00 C ATOM 461 CG TYR A 39 -4.433 9.389 -4.244 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.337 10.116 -3.803 1.00 0.00 C ATOM 463 CD2 TYR A 39 -4.877 9.602 -5.545 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.704 11.023 -4.630 1.00 0.00 C ATOM 465 CE2 TYR A 39 -4.247 10.503 -6.378 1.00 0.00 C ATOM 466 CZ TYR A 39 -3.165 11.211 -5.915 1.00 0.00 C ATOM 467 OH TYR A 39 -2.542 12.123 -6.741 1.00 0.00 O ATOM 0 H TYR A 39 -2.839 6.316 -4.213 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.431 7.423 -2.448 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -6.078 8.098 -3.814 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.415 8.910 -2.410 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.973 9.970 -2.797 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.731 9.051 -5.910 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.852 11.582 -4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -4.602 10.651 -7.387 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.989 12.133 -7.613 1.00 0.00 H new ATOM 477 N ASN A 40 -5.035 4.933 -2.205 1.00 0.00 N ATOM 478 CA ASN A 40 -5.791 3.987 -1.379 1.00 0.00 C ATOM 479 C ASN A 40 -4.986 3.507 -0.178 1.00 0.00 C ATOM 480 O ASN A 40 -3.767 3.758 -0.068 1.00 0.00 O ATOM 481 CB ASN A 40 -6.300 2.777 -2.192 1.00 0.00 C ATOM 482 CG ASN A 40 -7.461 3.109 -3.118 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.623 3.027 -2.726 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.172 3.443 -4.348 1.00 0.00 N ATOM 0 H ASN A 40 -4.433 4.497 -2.903 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.658 4.537 -1.013 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.477 2.376 -2.784 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.609 1.991 -1.503 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.920 3.644 -5.011 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.198 3.503 -4.645 1.00 0.00 H new ATOM 491 N SER A 41 -5.661 2.824 0.711 1.00 0.00 N ATOM 492 CA SER A 41 -5.081 2.297 1.914 1.00 0.00 C ATOM 493 C SER A 41 -4.807 0.800 1.753 1.00 0.00 C ATOM 494 O SER A 41 -5.349 0.158 0.845 1.00 0.00 O ATOM 495 CB SER A 41 -6.063 2.527 3.047 1.00 0.00 C ATOM 496 OG SER A 41 -7.344 2.019 2.694 1.00 0.00 O ATOM 0 H SER A 41 -6.655 2.615 0.613 1.00 0.00 H new ATOM 0 HA SER A 41 -4.135 2.795 2.127 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.706 2.037 3.953 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.134 3.592 3.267 1.00 0.00 H new ATOM 0 HG SER A 41 -7.971 2.170 3.432 1.00 0.00 H new ATOM 502 N CYS A 42 -4.011 0.238 2.643 1.00 0.00 N ATOM 503 CA CYS A 42 -3.677 -1.166 2.565 1.00 0.00 C ATOM 504 C CYS A 42 -4.375 -2.001 3.602 1.00 0.00 C ATOM 505 O CYS A 42 -4.015 -3.166 3.828 1.00 0.00 O ATOM 506 CB CYS A 42 -2.184 -1.396 2.574 1.00 0.00 C ATOM 507 SG CYS A 42 -1.406 -0.924 1.034 1.00 0.00 S ATOM 0 H CYS A 42 -3.586 0.734 3.426 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.054 -1.505 1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.738 -0.829 3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.984 -2.449 2.770 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.243 -1.977 0.289 1.00 0.00 H new ATOM 512 N ALA A 43 -5.377 -1.437 4.212 1.00 0.00 N ATOM 513 CA ALA A 43 -6.203 -2.176 5.124 1.00 0.00 C ATOM 514 C ALA A 43 -7.101 -3.092 4.301 1.00 0.00 C ATOM 515 O ALA A 43 -7.980 -2.617 3.565 1.00 0.00 O ATOM 516 CB ALA A 43 -7.028 -1.229 5.972 1.00 0.00 C ATOM 0 H ALA A 43 -5.644 -0.460 4.093 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.589 -2.769 5.802 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.650 -1.803 6.659 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.364 -0.578 6.541 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.664 -0.623 5.327 1.00 0.00 H new ATOM 522 N GLY A 44 -6.829 -4.375 4.367 1.00 0.00 N ATOM 523 CA GLY A 44 -7.575 -5.335 3.592 1.00 0.00 C ATOM 524 C GLY A 44 -6.763 -5.890 2.430 1.00 0.00 C ATOM 525 O GLY A 44 -7.304 -6.539 1.530 1.00 0.00 O ATOM 0 H GLY A 44 -6.095 -4.777 4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.890 -6.155 4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.481 -4.865 3.209 1.00 0.00 H new ATOM 529 N CYS A 45 -5.469 -5.624 2.434 1.00 0.00 N ATOM 530 CA CYS A 45 -4.587 -6.105 1.377 1.00 0.00 C ATOM 531 C CYS A 45 -3.876 -7.383 1.803 1.00 0.00 C ATOM 532 O CYS A 45 -4.131 -7.926 2.873 1.00 0.00 O ATOM 533 CB CYS A 45 -3.535 -5.053 1.024 1.00 0.00 C ATOM 534 SG CYS A 45 -4.175 -3.499 0.403 1.00 0.00 S ATOM 0 H CYS A 45 -5.002 -5.077 3.157 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.208 -6.307 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.937 -4.850 1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.863 -5.474 0.276 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.149 -3.096 1.164 1.00 0.00 H new ATOM 539 N HIS A 46 -2.985 -7.849 0.960 1.00 0.00 N ATOM 540 CA HIS A 46 -2.154 -9.009 1.241 1.00 0.00 C ATOM 541 C HIS A 46 -0.719 -8.552 1.228 1.00 0.00 C ATOM 542 O HIS A 46 0.178 -9.254 0.786 1.00 0.00 O ATOM 543 CB HIS A 46 -2.373 -10.123 0.195 1.00 0.00 C ATOM 544 CG HIS A 46 -3.730 -10.748 0.247 1.00 0.00 C ATOM 545 ND1 HIS A 46 -3.971 -11.980 0.799 1.00 0.00 N ATOM 546 CD2 HIS A 46 -4.927 -10.294 -0.180 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.254 -12.252 0.711 1.00 0.00 C ATOM 548 NE2 HIS A 46 -5.855 -11.243 0.121 1.00 0.00 N ATOM 0 H HIS A 46 -2.810 -7.432 0.046 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.418 -9.428 2.212 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.213 -9.709 -0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.621 -10.898 0.342 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.114 -9.350 -0.671 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.734 -13.153 1.064 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.853 -11.181 -0.079 1.00 0.00 H new ATOM 557 N CYS A 47 -0.520 -7.361 1.718 1.00 0.00 N ATOM 558 CA CYS A 47 0.778 -6.772 1.764 1.00 0.00 C ATOM 559 C CYS A 47 1.451 -7.031 3.078 1.00 0.00 C ATOM 560 O CYS A 47 0.872 -6.829 4.141 1.00 0.00 O ATOM 561 CB CYS A 47 0.724 -5.284 1.459 1.00 0.00 C ATOM 562 SG CYS A 47 -0.509 -4.351 2.403 1.00 0.00 S ATOM 0 H CYS A 47 -1.261 -6.772 2.098 1.00 0.00 H new ATOM 0 HA CYS A 47 1.377 -7.247 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.707 -4.854 1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.520 -5.154 0.396 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.735 -3.213 1.816 1.00 0.00 H new ATOM 567 N VAL A 48 2.651 -7.483 2.984 1.00 0.00 N ATOM 568 CA VAL A 48 3.471 -7.781 4.125 1.00 0.00 C ATOM 569 C VAL A 48 4.616 -6.802 4.120 1.00 0.00 C ATOM 570 O VAL A 48 5.326 -6.679 3.118 1.00 0.00 O ATOM 571 CB VAL A 48 4.018 -9.236 4.083 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.872 -9.534 5.308 1.00 0.00 C ATOM 573 CG2 VAL A 48 2.879 -10.237 3.983 1.00 0.00 C ATOM 0 H VAL A 48 3.110 -7.664 2.091 1.00 0.00 H new ATOM 0 HA VAL A 48 2.875 -7.695 5.034 1.00 0.00 H new ATOM 0 HB VAL A 48 4.644 -9.330 3.196 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.242 -10.558 5.253 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.716 -8.845 5.340 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.271 -9.413 6.209 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.285 -11.248 3.955 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.225 -10.132 4.849 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.309 -10.050 3.073 1.00 0.00 H new ATOM 583 N GLY A 49 4.768 -6.082 5.201 1.00 0.00 N ATOM 584 CA GLY A 49 5.777 -5.068 5.253 1.00 0.00 C ATOM 585 C GLY A 49 5.228 -3.805 4.670 1.00 0.00 C ATOM 586 O GLY A 49 5.919 -3.045 3.988 1.00 0.00 O ATOM 0 H GLY A 49 4.209 -6.181 6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.091 -4.902 6.283 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.660 -5.386 4.698 1.00 0.00 H new ATOM 590 N CYS A 50 3.972 -3.588 4.935 1.00 0.00 N ATOM 591 CA CYS A 50 3.276 -2.490 4.414 1.00 0.00 C ATOM 592 C CYS A 50 3.585 -1.262 5.191 1.00 0.00 C ATOM 593 O CYS A 50 3.246 -1.156 6.373 1.00 0.00 O ATOM 594 CB CYS A 50 1.773 -2.735 4.450 1.00 0.00 C ATOM 595 SG CYS A 50 0.796 -1.274 4.031 1.00 0.00 S ATOM 0 H CYS A 50 3.409 -4.192 5.533 1.00 0.00 H new ATOM 0 HA CYS A 50 3.593 -2.357 3.380 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.527 -3.539 3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.492 -3.077 5.446 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.121 -1.092 4.934 1.00 0.00 H new ATOM 600 N LYS A 51 4.293 -0.383 4.575 1.00 0.00 N ATOM 601 CA LYS A 51 4.449 0.912 5.108 1.00 0.00 C ATOM 602 C LYS A 51 3.768 1.802 4.113 1.00 0.00 C ATOM 603 O LYS A 51 4.340 2.134 3.092 1.00 0.00 O ATOM 604 CB LYS A 51 5.942 1.287 5.212 1.00 0.00 C ATOM 605 CG LYS A 51 6.807 0.281 5.970 1.00 0.00 C ATOM 606 CD LYS A 51 6.385 0.126 7.416 1.00 0.00 C ATOM 607 CE LYS A 51 7.248 -0.909 8.123 1.00 0.00 C ATOM 608 NZ LYS A 51 6.819 -1.116 9.518 1.00 0.00 N ATOM 0 H LYS A 51 4.776 -0.546 3.692 1.00 0.00 H new ATOM 0 HA LYS A 51 4.034 0.997 6.112 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.343 1.403 4.205 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.025 2.257 5.702 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.752 -0.688 5.473 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.848 0.600 5.931 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.466 1.085 7.928 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.338 -0.173 7.464 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.198 -1.854 7.583 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.289 -0.587 8.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.430 -1.828 9.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.890 -0.219 10.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.833 -1.447 9.533 1.00 0.00 H new ATOM 622 N ASN A 52 2.527 2.073 4.345 1.00 0.00 N ATOM 623 CA ASN A 52 1.762 2.930 3.461 1.00 0.00 C ATOM 624 C ASN A 52 1.427 4.241 4.134 1.00 0.00 C ATOM 625 O ASN A 52 0.711 4.258 5.130 1.00 0.00 O ATOM 626 CB ASN A 52 0.503 2.212 2.931 1.00 0.00 C ATOM 627 CG ASN A 52 -0.369 3.065 1.989 1.00 0.00 C ATOM 628 OD1 ASN A 52 0.087 4.016 1.354 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.611 2.690 1.857 1.00 0.00 N ATOM 0 H ASN A 52 2.004 1.716 5.145 1.00 0.00 H new ATOM 0 HA ASN A 52 2.382 3.160 2.595 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.810 1.309 2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.103 1.895 3.779 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -2.229 3.188 1.216 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.965 1.899 2.395 1.00 0.00 H new ATOM 636 N PRO A 53 1.974 5.360 3.614 1.00 0.00 N ATOM 637 CA PRO A 53 1.711 6.733 4.119 1.00 0.00 C ATOM 638 C PRO A 53 0.225 7.161 4.084 1.00 0.00 C ATOM 639 O PRO A 53 -0.120 8.271 4.524 1.00 0.00 O ATOM 640 CB PRO A 53 2.531 7.607 3.177 1.00 0.00 C ATOM 641 CG PRO A 53 3.617 6.718 2.717 1.00 0.00 C ATOM 642 CD PRO A 53 2.980 5.379 2.540 1.00 0.00 C ATOM 0 HA PRO A 53 1.975 6.812 5.173 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.930 7.967 2.342 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.924 8.485 3.689 1.00 0.00 H new ATOM 0 HG2 PRO A 53 4.049 7.075 1.782 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.426 6.676 3.446 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.524 5.273 1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.702 4.569 2.646 1.00 0.00 H new ATOM 650 N HIS A 54 -0.628 6.331 3.528 1.00 0.00 N ATOM 651 CA HIS A 54 -2.055 6.583 3.568 1.00 0.00 C ATOM 652 C HIS A 54 -2.627 5.904 4.760 1.00 0.00 C ATOM 653 O HIS A 54 -2.256 4.759 5.059 1.00 0.00 O ATOM 654 CB HIS A 54 -2.785 6.093 2.322 1.00 0.00 C ATOM 655 CG HIS A 54 -2.511 6.888 1.114 1.00 0.00 C ATOM 656 ND1 HIS A 54 -3.160 8.058 0.834 1.00 0.00 N ATOM 657 CD2 HIS A 54 -1.655 6.683 0.104 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.726 8.542 -0.291 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.803 7.725 -0.765 1.00 0.00 N ATOM 0 H HIS A 54 -0.361 5.475 3.042 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.192 7.663 3.616 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.504 5.057 2.133 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.858 6.103 2.515 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.976 5.850 -0.003 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -3.062 9.456 -0.758 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -1.287 7.852 -1.636 1.00 0.00 H new