USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 338 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 386 HIS : no HD1:sc= 0.703 K(o=0.76,f=-5.8!) USER MOD Set 1.2: B 211 TYR OH : rot -151:sc= 0.0574 USER MOD Set 2.1: A 385 ASN : amide:sc= -6.47! C(o=-11!,f=-22!) USER MOD Set 2.2: A 388 ASN : amide:sc= -4.45! C(o=-11!,f=-22!) USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD Single : A 375 LYS NZ :NH3+ 165:sc= 1.09 (180deg=0.912) USER MOD Single : A 378 LYS NZ :NH3+ 174:sc= 2.54 (180deg=2.1) USER MOD Single : A 381 THR OG1 : rot 48:sc= 0.445 USER MOD Single : A 382 TYR OH : rot -163:sc= 0.018 USER MOD Single : A 383 TYR OH : rot 180:sc= 0 USER MOD Single : A 387 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 390 THR OG1 : rot 180:sc= 0 USER MOD Single : A 391 THR OG1 : rot 44:sc= 0.727 USER MOD Single : A 392 THR OG1 : rot 140:sc= -1.58! USER MOD Single : A 394 THR OG1 : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot 180:sc= 0 USER MOD Single : B 212 SER OG : rot 180:sc= 0 USER MOD Single : B 214 TYR OH : rot 180:sc= 0 USER MOD Single : B 216 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 367 -13.265 1.752 -0.170 1.00 15.00 N ATOM 25 CA LEU A 367 -12.035 2.527 -0.184 1.00 15.00 C ATOM 26 C LEU A 367 -12.039 3.487 1.004 1.00 15.00 C ATOM 27 O LEU A 367 -12.867 4.397 1.069 1.00 15.00 O ATOM 28 CB LEU A 367 -11.901 3.291 -1.515 1.00 15.00 C ATOM 29 CG LEU A 367 -10.489 3.779 -1.881 1.00 15.00 C ATOM 30 CD1 LEU A 367 -10.447 4.224 -3.335 1.00 15.00 C ATOM 31 CD2 LEU A 367 -10.044 4.922 -0.980 1.00 15.00 C ATOM 0 HA LEU A 367 -11.177 1.861 -0.098 1.00 15.00 H new ATOM 0 HB2 LEU A 367 -12.259 2.646 -2.317 1.00 15.00 H new ATOM 0 HB3 LEU A 367 -12.564 4.156 -1.482 1.00 15.00 H new ATOM 0 HG LEU A 367 -9.802 2.945 -1.736 1.00 15.00 H new ATOM 0 HD11 LEU A 367 -9.442 4.567 -3.582 1.00 15.00 H new ATOM 0 HD12 LEU A 367 -10.713 3.386 -3.980 1.00 15.00 H new ATOM 0 HD13 LEU A 367 -11.156 5.038 -3.487 1.00 15.00 H new ATOM 0 HD21 LEU A 367 -9.042 5.242 -1.266 1.00 15.00 H new ATOM 0 HD22 LEU A 367 -10.736 5.758 -1.084 1.00 15.00 H new ATOM 0 HD23 LEU A 367 -10.035 4.586 0.057 1.00 15.00 H new ATOM 43 N PRO A 368 -11.130 3.296 1.969 1.00 15.00 N ATOM 44 CA PRO A 368 -11.038 4.167 3.129 1.00 15.00 C ATOM 45 C PRO A 368 -10.099 5.346 2.886 1.00 15.00 C ATOM 46 O PRO A 368 -9.031 5.201 2.283 1.00 15.00 O ATOM 47 CB PRO A 368 -10.479 3.238 4.207 1.00 15.00 C ATOM 48 CG PRO A 368 -9.738 2.157 3.483 1.00 15.00 C ATOM 49 CD PRO A 368 -10.162 2.190 2.037 1.00 15.00 C ATOM 0 HA PRO A 368 -11.994 4.620 3.392 1.00 15.00 H new ATOM 0 HB2 PRO A 368 -9.816 3.779 4.882 1.00 15.00 H new ATOM 0 HB3 PRO A 368 -11.281 2.820 4.815 1.00 15.00 H new ATOM 0 HG2 PRO A 368 -8.662 2.310 3.568 1.00 15.00 H new ATOM 0 HG3 PRO A 368 -9.958 1.184 3.923 1.00 15.00 H new ATOM 0 HD2 PRO A 368 -9.312 2.364 1.377 1.00 15.00 H new ATOM 0 HD3 PRO A 368 -10.614 1.246 1.733 1.00 15.00 H new ATOM 57 N SER A 369 -10.498 6.510 3.376 1.00 15.00 N ATOM 58 CA SER A 369 -9.774 7.742 3.122 1.00 15.00 C ATOM 59 C SER A 369 -8.440 7.743 3.855 1.00 15.00 C ATOM 60 O SER A 369 -8.389 7.710 5.085 1.00 15.00 O ATOM 61 CB SER A 369 -10.620 8.940 3.550 1.00 15.00 C ATOM 62 OG SER A 369 -11.887 8.924 2.906 1.00 15.00 O ATOM 0 H SER A 369 -11.328 6.625 3.957 1.00 15.00 H new ATOM 0 HA SER A 369 -9.573 7.815 2.053 1.00 15.00 H new ATOM 0 HB2 SER A 369 -10.757 8.925 4.631 1.00 15.00 H new ATOM 0 HB3 SER A 369 -10.096 9.865 3.308 1.00 15.00 H new ATOM 0 HG SER A 369 -12.412 9.699 3.197 1.00 15.00 H new ATOM 68 N GLY A 370 -7.363 7.767 3.086 1.00 15.00 N ATOM 69 CA GLY A 370 -6.035 7.681 3.654 1.00 15.00 C ATOM 70 C GLY A 370 -5.264 6.517 3.075 1.00 15.00 C ATOM 71 O GLY A 370 -4.039 6.445 3.196 1.00 15.00 O ATOM 0 H GLY A 370 -7.386 7.845 2.069 1.00 15.00 H new ATOM 0 HA2 GLY A 370 -5.495 8.608 3.463 1.00 15.00 H new ATOM 0 HA3 GLY A 370 -6.106 7.570 4.736 1.00 15.00 H new ATOM 75 N TRP A 371 -5.991 5.598 2.458 1.00 15.00 N ATOM 76 CA TRP A 371 -5.393 4.463 1.773 1.00 15.00 C ATOM 77 C TRP A 371 -5.250 4.766 0.287 1.00 15.00 C ATOM 78 O TRP A 371 -6.242 5.040 -0.391 1.00 15.00 O ATOM 79 CB TRP A 371 -6.258 3.212 1.951 1.00 15.00 C ATOM 80 CG TRP A 371 -6.213 2.609 3.324 1.00 15.00 C ATOM 81 CD1 TRP A 371 -6.752 3.115 4.476 1.00 15.00 C ATOM 82 CD2 TRP A 371 -5.603 1.364 3.681 1.00 15.00 C ATOM 83 NE1 TRP A 371 -6.521 2.254 5.520 1.00 15.00 N ATOM 84 CE2 TRP A 371 -5.813 1.174 5.060 1.00 15.00 C ATOM 85 CE3 TRP A 371 -4.896 0.392 2.967 1.00 15.00 C ATOM 86 CZ2 TRP A 371 -5.346 0.051 5.735 1.00 15.00 C ATOM 87 CZ3 TRP A 371 -4.428 -0.720 3.640 1.00 15.00 C ATOM 88 CH2 TRP A 371 -4.655 -0.883 5.011 1.00 15.00 C ATOM 0 H TRP A 371 -7.010 5.618 2.418 1.00 15.00 H new ATOM 0 HA TRP A 371 -4.409 4.282 2.206 1.00 15.00 H new ATOM 0 HB2 TRP A 371 -7.291 3.465 1.714 1.00 15.00 H new ATOM 0 HB3 TRP A 371 -5.939 2.461 1.228 1.00 15.00 H new ATOM 0 HD1 TRP A 371 -7.281 4.053 4.552 1.00 15.00 H new ATOM 0 HE1 TRP A 371 -6.827 2.395 6.483 1.00 15.00 H new ATOM 0 HE3 TRP A 371 -4.719 0.508 1.908 1.00 15.00 H new ATOM 0 HZ2 TRP A 371 -5.522 -0.079 6.793 1.00 15.00 H new ATOM 0 HZ3 TRP A 371 -3.878 -1.476 3.099 1.00 15.00 H new ATOM 0 HH2 TRP A 371 -4.277 -1.764 5.508 1.00 15.00 H new ATOM 99 N GLU A 372 -4.029 4.731 -0.218 1.00 15.00 N ATOM 100 CA GLU A 372 -3.807 4.932 -1.634 1.00 15.00 C ATOM 101 C GLU A 372 -3.417 3.617 -2.296 1.00 15.00 C ATOM 102 O GLU A 372 -2.412 2.995 -1.938 1.00 15.00 O ATOM 103 CB GLU A 372 -2.756 6.015 -1.896 1.00 15.00 C ATOM 104 CG GLU A 372 -3.001 7.308 -1.136 1.00 15.00 C ATOM 105 CD GLU A 372 -1.929 8.344 -1.403 1.00 15.00 C ATOM 106 OE1 GLU A 372 -0.752 8.078 -1.080 1.00 15.00 O ATOM 107 OE2 GLU A 372 -2.261 9.432 -1.919 1.00 15.00 O1- ATOM 0 H GLU A 372 -3.184 4.566 0.329 1.00 15.00 H new ATOM 0 HA GLU A 372 -4.741 5.281 -2.075 1.00 15.00 H new ATOM 0 HB2 GLU A 372 -1.774 5.627 -1.626 1.00 15.00 H new ATOM 0 HB3 GLU A 372 -2.731 6.232 -2.964 1.00 15.00 H new ATOM 0 HG2 GLU A 372 -3.973 7.713 -1.417 1.00 15.00 H new ATOM 0 HG3 GLU A 372 -3.041 7.097 -0.067 1.00 15.00 H new ATOM 114 N GLU A 373 -4.237 3.195 -3.246 1.00 15.00 N ATOM 115 CA GLU A 373 -4.034 1.938 -3.954 1.00 15.00 C ATOM 116 C GLU A 373 -3.174 2.200 -5.175 1.00 15.00 C ATOM 117 O GLU A 373 -3.651 2.714 -6.190 1.00 15.00 O ATOM 118 CB GLU A 373 -5.381 1.364 -4.378 1.00 15.00 C ATOM 119 CG GLU A 373 -6.492 1.750 -3.425 1.00 15.00 C ATOM 120 CD GLU A 373 -7.871 1.609 -4.040 1.00 15.00 C ATOM 121 OE1 GLU A 373 -8.022 1.907 -5.240 1.00 15.00 O1- ATOM 122 OE2 GLU A 373 -8.810 1.191 -3.331 1.00 15.00 O ATOM 0 H GLU A 373 -5.062 3.713 -3.549 1.00 15.00 H new ATOM 0 HA GLU A 373 -3.537 1.219 -3.302 1.00 15.00 H new ATOM 0 HB2 GLU A 373 -5.625 1.717 -5.380 1.00 15.00 H new ATOM 0 HB3 GLU A 373 -5.311 0.278 -4.431 1.00 15.00 H new ATOM 0 HG2 GLU A 373 -6.432 1.127 -2.533 1.00 15.00 H new ATOM 0 HG3 GLU A 373 -6.347 2.781 -3.104 1.00 15.00 H new ATOM 129 N ARG A 374 -1.902 1.887 -5.072 1.00 15.00 N ATOM 130 CA ARG A 374 -0.947 2.368 -6.045 1.00 15.00 C ATOM 131 C ARG A 374 -0.182 1.224 -6.692 1.00 15.00 C ATOM 132 O ARG A 374 0.385 0.364 -6.016 1.00 15.00 O ATOM 133 CB ARG A 374 -0.031 3.373 -5.356 1.00 15.00 C ATOM 134 CG ARG A 374 -0.820 4.523 -4.738 1.00 15.00 C ATOM 135 CD ARG A 374 0.048 5.427 -3.880 1.00 15.00 C ATOM 136 NE ARG A 374 1.034 6.152 -4.677 1.00 15.00 N ATOM 137 CZ ARG A 374 1.441 7.394 -4.418 1.00 15.00 C ATOM 138 NH1 ARG A 374 0.970 8.057 -3.365 1.00 15.00 N1+ ATOM 139 NH2 ARG A 374 2.322 7.977 -5.218 1.00 15.00 N ATOM 0 H ARG A 374 -1.507 1.307 -4.332 1.00 15.00 H new ATOM 0 HA ARG A 374 -1.466 2.866 -6.864 1.00 15.00 H new ATOM 0 HB2 ARG A 374 0.545 2.868 -4.580 1.00 15.00 H new ATOM 0 HB3 ARG A 374 0.684 3.768 -6.078 1.00 15.00 H new ATOM 0 HG2 ARG A 374 -1.280 5.112 -5.532 1.00 15.00 H new ATOM 0 HG3 ARG A 374 -1.630 4.119 -4.131 1.00 15.00 H new ATOM 0 HD2 ARG A 374 -0.584 6.139 -3.349 1.00 15.00 H new ATOM 0 HD3 ARG A 374 0.560 4.830 -3.125 1.00 15.00 H new ATOM 0 HE ARG A 374 1.437 5.677 -5.484 1.00 15.00 H new ATOM 0 HH11 ARG A 374 0.290 7.615 -2.746 1.00 15.00 H new ATOM 0 HH12 ARG A 374 1.289 9.007 -3.176 1.00 15.00 H new ATOM 0 HH21 ARG A 374 2.686 7.475 -6.028 1.00 15.00 H new ATOM 0 HH22 ARG A 374 2.636 8.928 -5.024 1.00 15.00 H new ATOM 153 N LYS A 375 -0.192 1.230 -8.014 1.00 15.00 N ATOM 154 CA LYS A 375 0.373 0.155 -8.809 1.00 15.00 C ATOM 155 C LYS A 375 1.706 0.590 -9.399 1.00 15.00 C ATOM 156 O LYS A 375 1.816 1.671 -9.981 1.00 15.00 O ATOM 157 CB LYS A 375 -0.592 -0.238 -9.941 1.00 15.00 C ATOM 158 CG LYS A 375 -1.878 -0.931 -9.484 1.00 15.00 C ATOM 159 CD LYS A 375 -2.825 0.000 -8.732 1.00 15.00 C ATOM 160 CE LYS A 375 -3.281 1.164 -9.598 1.00 15.00 C ATOM 161 NZ LYS A 375 -4.256 2.041 -8.891 1.00 15.00 N1+ ATOM 0 H LYS A 375 -0.595 1.985 -8.568 1.00 15.00 H new ATOM 0 HA LYS A 375 0.530 -0.709 -8.164 1.00 15.00 H new ATOM 0 HB2 LYS A 375 -0.859 0.660 -10.498 1.00 15.00 H new ATOM 0 HB3 LYS A 375 -0.068 -0.898 -10.632 1.00 15.00 H new ATOM 0 HG2 LYS A 375 -2.393 -1.338 -10.354 1.00 15.00 H new ATOM 0 HG3 LYS A 375 -1.621 -1.774 -8.842 1.00 15.00 H new ATOM 0 HD2 LYS A 375 -3.695 -0.563 -8.393 1.00 15.00 H new ATOM 0 HD3 LYS A 375 -2.327 0.383 -7.842 1.00 15.00 H new ATOM 0 HE2 LYS A 375 -2.415 1.754 -9.897 1.00 15.00 H new ATOM 0 HE3 LYS A 375 -3.736 0.780 -10.511 1.00 15.00 H new ATOM 0 HZ1 LYS A 375 -4.346 2.942 -9.402 1.00 15.00 H new ATOM 0 HZ2 LYS A 375 -5.182 1.570 -8.853 1.00 15.00 H new ATOM 0 HZ3 LYS A 375 -3.921 2.224 -7.924 1.00 15.00 H new ATOM 175 N ASP A 376 2.716 -0.247 -9.249 1.00 15.00 N ATOM 176 CA ASP A 376 4.040 0.065 -9.768 1.00 15.00 C ATOM 177 C ASP A 376 4.360 -0.804 -10.976 1.00 15.00 C ATOM 178 O ASP A 376 3.909 -1.942 -11.056 1.00 15.00 O ATOM 179 CB ASP A 376 5.105 -0.097 -8.696 1.00 15.00 C ATOM 180 CG ASP A 376 6.234 0.883 -8.912 1.00 15.00 C ATOM 181 OD1 ASP A 376 7.051 0.661 -9.827 1.00 15.00 O ATOM 182 OD2 ASP A 376 6.285 1.895 -8.188 1.00 15.00 O1- ATOM 0 H ASP A 376 2.648 -1.147 -8.774 1.00 15.00 H new ATOM 0 HA ASP A 376 4.038 1.109 -10.082 1.00 15.00 H new ATOM 0 HB2 ASP A 376 4.664 0.060 -7.712 1.00 15.00 H new ATOM 0 HB3 ASP A 376 5.493 -1.116 -8.713 1.00 15.00 H new ATOM 187 N ALA A 377 5.179 -0.268 -11.883 1.00 15.00 N ATOM 188 CA ALA A 377 5.378 -0.828 -13.228 1.00 15.00 C ATOM 189 C ALA A 377 5.921 -2.267 -13.242 1.00 15.00 C ATOM 190 O ALA A 377 5.849 -2.942 -14.269 1.00 15.00 O ATOM 191 CB ALA A 377 6.308 0.079 -14.023 1.00 15.00 C ATOM 0 H ALA A 377 5.728 0.573 -11.707 1.00 15.00 H new ATOM 0 HA ALA A 377 4.390 -0.877 -13.686 1.00 15.00 H new ATOM 0 HB1 ALA A 377 6.456 -0.336 -15.020 1.00 15.00 H new ATOM 0 HB2 ALA A 377 5.866 1.072 -14.105 1.00 15.00 H new ATOM 0 HB3 ALA A 377 7.269 0.151 -13.514 1.00 15.00 H new ATOM 197 N LYS A 378 6.464 -2.740 -12.126 1.00 15.00 N ATOM 198 CA LYS A 378 6.923 -4.132 -12.033 1.00 15.00 C ATOM 199 C LYS A 378 5.721 -5.054 -11.905 1.00 15.00 C ATOM 200 O LYS A 378 5.823 -6.271 -12.062 1.00 15.00 O ATOM 201 CB LYS A 378 7.849 -4.377 -10.835 1.00 15.00 C ATOM 202 CG LYS A 378 8.988 -3.386 -10.686 1.00 15.00 C ATOM 203 CD LYS A 378 8.500 -2.089 -10.075 1.00 15.00 C ATOM 204 CE LYS A 378 9.629 -1.345 -9.378 1.00 15.00 C ATOM 205 NZ LYS A 378 9.121 -0.243 -8.530 1.00 15.00 N1+ ATOM 0 H LYS A 378 6.599 -2.191 -11.277 1.00 15.00 H new ATOM 0 HA LYS A 378 7.489 -4.338 -12.942 1.00 15.00 H new ATOM 0 HB2 LYS A 378 7.251 -4.358 -9.924 1.00 15.00 H new ATOM 0 HB3 LYS A 378 8.269 -5.379 -10.920 1.00 15.00 H new ATOM 0 HG2 LYS A 378 9.770 -3.816 -10.060 1.00 15.00 H new ATOM 0 HG3 LYS A 378 9.433 -3.188 -11.661 1.00 15.00 H new ATOM 0 HD2 LYS A 378 8.071 -1.457 -10.853 1.00 15.00 H new ATOM 0 HD3 LYS A 378 7.704 -2.298 -9.360 1.00 15.00 H new ATOM 0 HE2 LYS A 378 10.199 -2.042 -8.764 1.00 15.00 H new ATOM 0 HE3 LYS A 378 10.314 -0.943 -10.124 1.00 15.00 H new ATOM 0 HZ1 LYS A 378 9.909 0.174 -7.994 1.00 15.00 H new ATOM 0 HZ2 LYS A 378 8.687 0.486 -9.131 1.00 15.00 H new ATOM 0 HZ3 LYS A 378 8.410 -0.614 -7.868 1.00 15.00 H new ATOM 219 N GLY A 379 4.592 -4.445 -11.600 1.00 15.00 N ATOM 220 CA GLY A 379 3.387 -5.169 -11.303 1.00 15.00 C ATOM 221 C GLY A 379 3.264 -5.477 -9.833 1.00 15.00 C ATOM 222 O GLY A 379 2.908 -6.587 -9.439 1.00 15.00 O ATOM 0 H GLY A 379 4.492 -3.431 -11.553 1.00 15.00 H new ATOM 0 HA2 GLY A 379 2.524 -4.586 -11.625 1.00 15.00 H new ATOM 0 HA3 GLY A 379 3.373 -6.099 -11.871 1.00 15.00 H new ATOM 226 N ARG A 380 3.569 -4.476 -9.018 1.00 15.00 N ATOM 227 CA ARG A 380 3.412 -4.592 -7.579 1.00 15.00 C ATOM 228 C ARG A 380 2.257 -3.712 -7.123 1.00 15.00 C ATOM 229 O ARG A 380 2.310 -2.488 -7.249 1.00 15.00 O ATOM 230 CB ARG A 380 4.692 -4.182 -6.845 1.00 15.00 C ATOM 231 CG ARG A 380 5.965 -4.761 -7.445 1.00 15.00 C ATOM 232 CD ARG A 380 7.106 -4.742 -6.441 1.00 15.00 C ATOM 233 NE ARG A 380 6.909 -5.733 -5.382 1.00 15.00 N ATOM 234 CZ ARG A 380 7.442 -5.657 -4.164 1.00 15.00 C ATOM 235 NH1 ARG A 380 8.144 -4.594 -3.789 1.00 15.00 N1+ ATOM 236 NH2 ARG A 380 7.251 -6.650 -3.310 1.00 15.00 N ATOM 0 H ARG A 380 3.927 -3.574 -9.332 1.00 15.00 H new ATOM 0 HA ARG A 380 3.204 -5.635 -7.340 1.00 15.00 H new ATOM 0 HB2 ARG A 380 4.765 -3.094 -6.845 1.00 15.00 H new ATOM 0 HB3 ARG A 380 4.618 -4.497 -5.804 1.00 15.00 H new ATOM 0 HG2 ARG A 380 5.783 -5.785 -7.772 1.00 15.00 H new ATOM 0 HG3 ARG A 380 6.246 -4.189 -8.329 1.00 15.00 H new ATOM 0 HD2 ARG A 380 8.047 -4.940 -6.955 1.00 15.00 H new ATOM 0 HD3 ARG A 380 7.187 -3.749 -6.000 1.00 15.00 H new ATOM 0 HE ARG A 380 6.321 -6.540 -5.592 1.00 15.00 H new ATOM 0 HH11 ARG A 380 8.282 -3.819 -4.438 1.00 15.00 H new ATOM 0 HH12 ARG A 380 8.545 -4.552 -2.852 1.00 15.00 H new ATOM 0 HH21 ARG A 380 6.700 -7.463 -3.588 1.00 15.00 H new ATOM 0 HH22 ARG A 380 7.654 -6.603 -2.374 1.00 15.00 H new ATOM 250 N THR A 381 1.204 -4.338 -6.628 1.00 15.00 N ATOM 251 CA THR A 381 0.035 -3.613 -6.165 1.00 15.00 C ATOM 252 C THR A 381 0.035 -3.496 -4.644 1.00 15.00 C ATOM 253 O THR A 381 -0.418 -4.401 -3.945 1.00 15.00 O ATOM 254 CB THR A 381 -1.261 -4.304 -6.634 1.00 15.00 C ATOM 255 OG1 THR A 381 -1.224 -5.691 -6.277 1.00 15.00 O ATOM 256 CG2 THR A 381 -1.436 -4.172 -8.142 1.00 15.00 C ATOM 0 H THR A 381 1.135 -5.352 -6.536 1.00 15.00 H new ATOM 0 HA THR A 381 0.075 -2.612 -6.595 1.00 15.00 H new ATOM 0 HB THR A 381 -2.105 -3.818 -6.144 1.00 15.00 H new ATOM 0 HG1 THR A 381 -0.949 -5.781 -5.341 1.00 15.00 H new ATOM 0 HG21 THR A 381 -2.358 -4.668 -8.446 1.00 15.00 H new ATOM 0 HG22 THR A 381 -1.486 -3.117 -8.412 1.00 15.00 H new ATOM 0 HG23 THR A 381 -0.590 -4.636 -8.649 1.00 15.00 H new ATOM 264 N TYR A 382 0.566 -2.394 -4.133 1.00 15.00 N ATOM 265 CA TYR A 382 0.649 -2.195 -2.698 1.00 15.00 C ATOM 266 C TYR A 382 -0.373 -1.163 -2.225 1.00 15.00 C ATOM 267 O TYR A 382 -0.462 -0.055 -2.759 1.00 15.00 O ATOM 268 CB TYR A 382 2.077 -1.799 -2.279 1.00 15.00 C ATOM 269 CG TYR A 382 2.732 -0.736 -3.142 1.00 15.00 C ATOM 270 CD1 TYR A 382 2.410 0.607 -3.000 1.00 15.00 C ATOM 271 CD2 TYR A 382 3.689 -1.082 -4.088 1.00 15.00 C ATOM 272 CE1 TYR A 382 3.017 1.575 -3.777 1.00 15.00 C ATOM 273 CE2 TYR A 382 4.305 -0.120 -4.868 1.00 15.00 C ATOM 274 CZ TYR A 382 3.966 1.208 -4.709 1.00 15.00 C ATOM 275 OH TYR A 382 4.576 2.175 -5.481 1.00 15.00 O ATOM 0 H TYR A 382 0.944 -1.628 -4.691 1.00 15.00 H new ATOM 0 HA TYR A 382 0.410 -3.142 -2.214 1.00 15.00 H new ATOM 0 HB2 TYR A 382 2.051 -1.443 -1.249 1.00 15.00 H new ATOM 0 HB3 TYR A 382 2.703 -2.691 -2.292 1.00 15.00 H new ATOM 0 HD1 TYR A 382 1.671 0.901 -2.269 1.00 15.00 H new ATOM 0 HD2 TYR A 382 3.957 -2.120 -4.217 1.00 15.00 H new ATOM 0 HE1 TYR A 382 2.750 2.614 -3.655 1.00 15.00 H new ATOM 0 HE2 TYR A 382 5.048 -0.407 -5.598 1.00 15.00 H new ATOM 0 HH TYR A 382 5.006 1.753 -6.254 1.00 15.00 H new ATOM 285 N TYR A 383 -1.162 -1.551 -1.233 1.00 15.00 N ATOM 286 CA TYR A 383 -2.109 -0.644 -0.603 1.00 15.00 C ATOM 287 C TYR A 383 -1.433 0.035 0.578 1.00 15.00 C ATOM 288 O TYR A 383 -1.080 -0.629 1.553 1.00 15.00 O ATOM 289 CB TYR A 383 -3.349 -1.406 -0.117 1.00 15.00 C ATOM 290 CG TYR A 383 -4.065 -2.189 -1.195 1.00 15.00 C ATOM 291 CD1 TYR A 383 -3.620 -3.449 -1.579 1.00 15.00 C ATOM 292 CD2 TYR A 383 -5.188 -1.671 -1.824 1.00 15.00 C ATOM 293 CE1 TYR A 383 -4.272 -4.166 -2.560 1.00 15.00 C ATOM 294 CE2 TYR A 383 -5.847 -2.385 -2.806 1.00 15.00 C ATOM 295 CZ TYR A 383 -5.385 -3.631 -3.170 1.00 15.00 C ATOM 296 OH TYR A 383 -6.037 -4.341 -4.149 1.00 15.00 O ATOM 0 H TYR A 383 -1.164 -2.495 -0.846 1.00 15.00 H new ATOM 0 HA TYR A 383 -2.427 0.101 -1.333 1.00 15.00 H new ATOM 0 HB2 TYR A 383 -3.051 -2.092 0.676 1.00 15.00 H new ATOM 0 HB3 TYR A 383 -4.048 -0.695 0.323 1.00 15.00 H new ATOM 0 HD1 TYR A 383 -2.749 -3.873 -1.101 1.00 15.00 H new ATOM 0 HD2 TYR A 383 -5.553 -0.694 -1.542 1.00 15.00 H new ATOM 0 HE1 TYR A 383 -3.912 -5.142 -2.849 1.00 15.00 H new ATOM 0 HE2 TYR A 383 -6.720 -1.969 -3.286 1.00 15.00 H new ATOM 0 HH TYR A 383 -6.802 -3.822 -4.475 1.00 15.00 H new ATOM 306 N VAL A 384 -1.216 1.338 0.484 1.00 15.00 N ATOM 307 CA VAL A 384 -0.534 2.063 1.549 1.00 15.00 C ATOM 308 C VAL A 384 -1.474 3.013 2.285 1.00 15.00 C ATOM 309 O VAL A 384 -2.206 3.785 1.672 1.00 15.00 O ATOM 310 CB VAL A 384 0.683 2.856 1.032 1.00 15.00 C ATOM 311 CG1 VAL A 384 1.809 1.918 0.630 1.00 15.00 C ATOM 312 CG2 VAL A 384 0.314 3.750 -0.127 1.00 15.00 C ATOM 0 H VAL A 384 -1.499 1.912 -0.310 1.00 15.00 H new ATOM 0 HA VAL A 384 -0.183 1.301 2.244 1.00 15.00 H new ATOM 0 HB VAL A 384 1.027 3.489 1.850 1.00 15.00 H new ATOM 0 HG11 VAL A 384 2.656 2.501 0.269 1.00 15.00 H new ATOM 0 HG12 VAL A 384 2.116 1.328 1.493 1.00 15.00 H new ATOM 0 HG13 VAL A 384 1.463 1.252 -0.161 1.00 15.00 H new ATOM 0 HG21 VAL A 384 1.197 4.292 -0.464 1.00 15.00 H new ATOM 0 HG22 VAL A 384 -0.073 3.143 -0.946 1.00 15.00 H new ATOM 0 HG23 VAL A 384 -0.449 4.461 0.190 1.00 15.00 H new ATOM 322 N ASN A 385 -1.443 2.955 3.607 1.00 15.00 N ATOM 323 CA ASN A 385 -2.294 3.802 4.429 1.00 15.00 C ATOM 324 C ASN A 385 -1.489 4.885 5.126 1.00 15.00 C ATOM 325 O ASN A 385 -0.533 4.589 5.842 1.00 15.00 O ATOM 326 CB ASN A 385 -3.009 2.971 5.486 1.00 15.00 C ATOM 327 CG ASN A 385 -3.944 3.803 6.340 1.00 15.00 C ATOM 328 OD1 ASN A 385 -4.094 3.560 7.531 1.00 15.00 O ATOM 329 ND2 ASN A 385 -4.593 4.785 5.735 1.00 15.00 N ATOM 0 H ASN A 385 -0.836 2.328 4.135 1.00 15.00 H new ATOM 0 HA ASN A 385 -3.022 4.270 3.766 1.00 15.00 H new ATOM 0 HB2 ASN A 385 -3.576 2.178 4.998 1.00 15.00 H new ATOM 0 HB3 ASN A 385 -2.270 2.488 6.126 1.00 15.00 H new ATOM 0 HD21 ASN A 385 -5.243 5.368 6.263 1.00 15.00 H new ATOM 0 HD22 ASN A 385 -4.443 4.959 4.741 1.00 15.00 H new ATOM 336 N HIS A 386 -1.904 6.135 4.931 1.00 15.00 N ATOM 337 CA HIS A 386 -1.280 7.277 5.601 1.00 15.00 C ATOM 338 C HIS A 386 -1.712 7.358 7.061 1.00 15.00 C ATOM 339 O HIS A 386 -1.050 7.995 7.876 1.00 15.00 O ATOM 340 CB HIS A 386 -1.650 8.598 4.911 1.00 15.00 C ATOM 341 CG HIS A 386 -1.026 8.800 3.564 1.00 15.00 C ATOM 342 ND1 HIS A 386 0.170 9.456 3.382 1.00 15.00 N ATOM 343 CD2 HIS A 386 -1.448 8.441 2.328 1.00 15.00 C ATOM 344 CE1 HIS A 386 0.460 9.491 2.097 1.00 15.00 C ATOM 345 NE2 HIS A 386 -0.506 8.884 1.435 1.00 15.00 N ATOM 0 H HIS A 386 -2.674 6.385 4.311 1.00 15.00 H new ATOM 0 HA HIS A 386 -0.202 7.126 5.544 1.00 15.00 H new ATOM 0 HB2 HIS A 386 -2.734 8.645 4.804 1.00 15.00 H new ATOM 0 HB3 HIS A 386 -1.358 9.424 5.559 1.00 15.00 H new ATOM 0 HD2 HIS A 386 -2.356 7.906 2.090 1.00 15.00 H new ATOM 0 HE1 HIS A 386 1.339 9.940 1.660 1.00 15.00 H new ATOM 0 HE2 HIS A 386 -0.546 8.764 0.423 1.00 15.00 H new ATOM 354 N ASN A 387 -2.842 6.728 7.375 1.00 15.00 N ATOM 355 CA ASN A 387 -3.425 6.805 8.713 1.00 15.00 C ATOM 356 C ASN A 387 -2.565 6.055 9.726 1.00 15.00 C ATOM 357 O ASN A 387 -2.081 6.632 10.698 1.00 15.00 O ATOM 358 CB ASN A 387 -4.846 6.236 8.709 1.00 15.00 C ATOM 359 CG ASN A 387 -5.548 6.390 10.045 1.00 15.00 C ATOM 360 OD1 ASN A 387 -5.336 7.367 10.765 1.00 15.00 O ATOM 361 ND2 ASN A 387 -6.389 5.425 10.385 1.00 15.00 N ATOM 0 H ASN A 387 -3.374 6.157 6.719 1.00 15.00 H new ATOM 0 HA ASN A 387 -3.464 7.855 9.004 1.00 15.00 H new ATOM 0 HB2 ASN A 387 -5.430 6.737 7.937 1.00 15.00 H new ATOM 0 HB3 ASN A 387 -4.808 5.179 8.444 1.00 15.00 H new ATOM 0 HD21 ASN A 387 -6.890 5.474 11.272 1.00 15.00 H new ATOM 0 HD22 ASN A 387 -6.536 4.633 9.760 1.00 15.00 H new ATOM 368 N ASN A 388 -2.385 4.762 9.491 1.00 15.00 N ATOM 369 CA ASN A 388 -1.553 3.932 10.358 1.00 15.00 C ATOM 370 C ASN A 388 -0.109 3.872 9.858 1.00 15.00 C ATOM 371 O ASN A 388 0.777 3.413 10.572 1.00 15.00 O ATOM 372 CB ASN A 388 -2.133 2.516 10.525 1.00 15.00 C ATOM 373 CG ASN A 388 -2.403 1.800 9.215 1.00 15.00 C ATOM 374 OD1 ASN A 388 -1.763 2.064 8.200 1.00 15.00 O ATOM 375 ND2 ASN A 388 -3.353 0.878 9.230 1.00 15.00 N ATOM 0 H ASN A 388 -2.804 4.263 8.706 1.00 15.00 H new ATOM 0 HA ASN A 388 -1.550 4.405 11.340 1.00 15.00 H new ATOM 0 HB2 ASN A 388 -1.440 1.918 11.117 1.00 15.00 H new ATOM 0 HB3 ASN A 388 -3.063 2.580 11.090 1.00 15.00 H new ATOM 0 HD21 ASN A 388 -3.574 0.360 8.380 1.00 15.00 H new ATOM 0 HD22 ASN A 388 -3.864 0.686 10.092 1.00 15.00 H new ATOM 382 N ARG A 389 0.108 4.301 8.609 1.00 15.00 N ATOM 383 CA ARG A 389 1.434 4.271 7.974 1.00 15.00 C ATOM 384 C ARG A 389 1.820 2.828 7.673 1.00 15.00 C ATOM 385 O ARG A 389 2.987 2.441 7.747 1.00 15.00 O ATOM 386 CB ARG A 389 2.514 4.942 8.845 1.00 15.00 C ATOM 387 CG ARG A 389 2.320 6.440 9.071 1.00 15.00 C ATOM 388 CD ARG A 389 1.306 6.720 10.171 1.00 15.00 C ATOM 389 NE ARG A 389 1.285 8.124 10.576 1.00 15.00 N ATOM 390 CZ ARG A 389 0.708 8.558 11.698 1.00 15.00 C ATOM 391 NH1 ARG A 389 0.060 7.712 12.488 1.00 15.00 N1+ ATOM 392 NH2 ARG A 389 0.772 9.841 12.028 1.00 15.00 N ATOM 0 H ARG A 389 -0.627 4.678 8.010 1.00 15.00 H new ATOM 0 HA ARG A 389 1.373 4.841 7.047 1.00 15.00 H new ATOM 0 HB2 ARG A 389 2.540 4.444 9.814 1.00 15.00 H new ATOM 0 HB3 ARG A 389 3.486 4.783 8.379 1.00 15.00 H new ATOM 0 HG2 ARG A 389 3.275 6.895 9.333 1.00 15.00 H new ATOM 0 HG3 ARG A 389 1.989 6.907 8.144 1.00 15.00 H new ATOM 0 HD2 ARG A 389 0.313 6.431 9.826 1.00 15.00 H new ATOM 0 HD3 ARG A 389 1.536 6.100 11.037 1.00 15.00 H new ATOM 0 HE ARG A 389 1.735 8.809 9.969 1.00 15.00 H new ATOM 0 HH11 ARG A 389 0.001 6.725 12.239 1.00 15.00 H new ATOM 0 HH12 ARG A 389 -0.379 8.049 13.345 1.00 15.00 H new ATOM 0 HH21 ARG A 389 1.263 10.499 11.423 1.00 15.00 H new ATOM 0 HH22 ARG A 389 0.330 10.169 12.886 1.00 15.00 H new ATOM 406 N THR A 390 0.825 2.057 7.279 1.00 15.00 N ATOM 407 CA THR A 390 0.987 0.630 7.053 1.00 15.00 C ATOM 408 C THR A 390 0.540 0.252 5.644 1.00 15.00 C ATOM 409 O THR A 390 -0.402 0.834 5.105 1.00 15.00 O ATOM 410 CB THR A 390 0.193 -0.176 8.111 1.00 15.00 C ATOM 411 OG1 THR A 390 0.881 -0.134 9.367 1.00 15.00 O ATOM 412 CG2 THR A 390 -0.036 -1.625 7.691 1.00 15.00 C ATOM 0 H THR A 390 -0.120 2.400 7.106 1.00 15.00 H new ATOM 0 HA THR A 390 2.044 0.384 7.151 1.00 15.00 H new ATOM 0 HB THR A 390 -0.788 0.290 8.206 1.00 15.00 H new ATOM 0 HG1 THR A 390 0.375 -0.643 10.034 1.00 15.00 H new ATOM 0 HG21 THR A 390 -0.597 -2.145 8.468 1.00 15.00 H new ATOM 0 HG22 THR A 390 -0.600 -1.649 6.759 1.00 15.00 H new ATOM 0 HG23 THR A 390 0.925 -2.118 7.546 1.00 15.00 H new ATOM 420 N THR A 391 1.238 -0.703 5.043 1.00 15.00 N ATOM 421 CA THR A 391 0.899 -1.175 3.716 1.00 15.00 C ATOM 422 C THR A 391 0.763 -2.697 3.711 1.00 15.00 C ATOM 423 O THR A 391 1.487 -3.396 4.425 1.00 15.00 O ATOM 424 CB THR A 391 1.944 -0.712 2.676 1.00 15.00 C ATOM 425 OG1 THR A 391 1.674 -1.299 1.398 1.00 15.00 O ATOM 426 CG2 THR A 391 3.360 -1.052 3.117 1.00 15.00 C ATOM 0 H THR A 391 2.046 -1.165 5.460 1.00 15.00 H new ATOM 0 HA THR A 391 -0.061 -0.742 3.436 1.00 15.00 H new ATOM 0 HB THR A 391 1.867 0.372 2.594 1.00 15.00 H new ATOM 0 HG1 THR A 391 0.714 -1.245 1.210 1.00 15.00 H new ATOM 0 HG21 THR A 391 4.068 -0.712 2.361 1.00 15.00 H new ATOM 0 HG22 THR A 391 3.575 -0.557 4.064 1.00 15.00 H new ATOM 0 HG23 THR A 391 3.453 -2.131 3.242 1.00 15.00 H new ATOM 434 N THR A 392 -0.179 -3.202 2.924 1.00 15.00 N ATOM 435 CA THR A 392 -0.480 -4.626 2.907 1.00 15.00 C ATOM 436 C THR A 392 -0.885 -5.089 1.510 1.00 15.00 C ATOM 437 O THR A 392 -1.407 -4.305 0.712 1.00 15.00 O ATOM 438 CB THR A 392 -1.590 -4.979 3.923 1.00 15.00 C ATOM 439 OG1 THR A 392 -1.856 -6.388 3.900 1.00 15.00 O ATOM 440 CG2 THR A 392 -2.872 -4.215 3.625 1.00 15.00 C ATOM 0 H THR A 392 -0.748 -2.644 2.288 1.00 15.00 H new ATOM 0 HA THR A 392 0.431 -5.150 3.196 1.00 15.00 H new ATOM 0 HB THR A 392 -1.237 -4.692 4.913 1.00 15.00 H new ATOM 0 HG1 THR A 392 -1.997 -6.709 4.815 1.00 15.00 H new ATOM 0 HG21 THR A 392 -3.634 -4.484 4.356 1.00 15.00 H new ATOM 0 HG22 THR A 392 -2.678 -3.144 3.680 1.00 15.00 H new ATOM 0 HG23 THR A 392 -3.223 -4.469 2.625 1.00 15.00 H new ATOM 448 N TRP A 393 -0.596 -6.352 1.207 1.00 15.00 N ATOM 449 CA TRP A 393 -0.949 -6.937 -0.081 1.00 15.00 C ATOM 450 C TRP A 393 -2.431 -7.300 -0.138 1.00 15.00 C ATOM 451 O TRP A 393 -2.984 -7.528 -1.215 1.00 15.00 O ATOM 452 CB TRP A 393 -0.128 -8.201 -0.348 1.00 15.00 C ATOM 453 CG TRP A 393 1.355 -7.990 -0.406 1.00 15.00 C ATOM 454 CD1 TRP A 393 2.302 -8.636 0.336 1.00 15.00 C ATOM 455 CD2 TRP A 393 2.063 -7.081 -1.252 1.00 15.00 C ATOM 456 NE1 TRP A 393 3.551 -8.198 -0.016 1.00 15.00 N ATOM 457 CE2 TRP A 393 3.432 -7.231 -0.973 1.00 15.00 C ATOM 458 CE3 TRP A 393 1.672 -6.155 -2.212 1.00 15.00 C ATOM 459 CZ2 TRP A 393 4.412 -6.487 -1.622 1.00 15.00 C ATOM 460 CZ3 TRP A 393 2.642 -5.413 -2.861 1.00 15.00 C ATOM 461 CH2 TRP A 393 4.001 -5.579 -2.561 1.00 15.00 C ATOM 0 H TRP A 393 -0.116 -6.992 1.840 1.00 15.00 H new ATOM 0 HA TRP A 393 -0.731 -6.187 -0.842 1.00 15.00 H new ATOM 0 HB2 TRP A 393 -0.346 -8.930 0.432 1.00 15.00 H new ATOM 0 HB3 TRP A 393 -0.456 -8.637 -1.292 1.00 15.00 H new ATOM 0 HD1 TRP A 393 2.096 -9.382 1.089 1.00 15.00 H new ATOM 0 HE1 TRP A 393 4.429 -8.539 0.374 1.00 15.00 H new ATOM 0 HE3 TRP A 393 0.627 -6.017 -2.447 1.00 15.00 H new ATOM 0 HZ2 TRP A 393 5.459 -6.621 -1.394 1.00 15.00 H new ATOM 0 HZ3 TRP A 393 2.348 -4.694 -3.611 1.00 15.00 H new ATOM 0 HH2 TRP A 393 4.736 -4.981 -3.079 1.00 15.00 H new ATOM 472 N THR A 394 -3.068 -7.381 1.024 1.00 15.00 N ATOM 473 CA THR A 394 -4.456 -7.798 1.088 1.00 15.00 C ATOM 474 C THR A 394 -5.380 -6.601 0.880 1.00 15.00 C ATOM 475 O THR A 394 -5.021 -5.464 1.195 1.00 15.00 O ATOM 476 CB THR A 394 -4.779 -8.506 2.428 1.00 15.00 C ATOM 477 OG1 THR A 394 -6.028 -9.200 2.328 1.00 15.00 O ATOM 478 CG2 THR A 394 -4.841 -7.520 3.585 1.00 15.00 C ATOM 0 H THR A 394 -2.646 -7.164 1.927 1.00 15.00 H new ATOM 0 HA THR A 394 -4.623 -8.518 0.287 1.00 15.00 H new ATOM 0 HB THR A 394 -3.975 -9.214 2.627 1.00 15.00 H new ATOM 0 HG1 THR A 394 -6.223 -9.646 3.179 1.00 15.00 H new ATOM 0 HG21 THR A 394 -5.070 -8.055 4.507 1.00 15.00 H new ATOM 0 HG22 THR A 394 -3.879 -7.017 3.686 1.00 15.00 H new ATOM 0 HG23 THR A 394 -5.618 -6.781 3.392 1.00 15.00 H new ATOM 486 N ARG A 395 -6.553 -6.854 0.319 1.00 15.00 N ATOM 487 CA ARG A 395 -7.505 -5.793 0.042 1.00 15.00 C ATOM 488 C ARG A 395 -8.264 -5.401 1.306 1.00 15.00 C ATOM 489 O ARG A 395 -8.975 -6.219 1.893 1.00 15.00 O ATOM 490 CB ARG A 395 -8.500 -6.222 -1.042 1.00 15.00 C ATOM 491 CG ARG A 395 -9.583 -5.186 -1.300 1.00 15.00 C ATOM 492 CD ARG A 395 -8.980 -3.885 -1.798 1.00 15.00 C ATOM 493 NE ARG A 395 -9.703 -2.709 -1.312 1.00 15.00 N ATOM 494 CZ ARG A 395 -9.618 -1.512 -1.883 1.00 15.00 C ATOM 495 NH1 ARG A 395 -8.976 -1.369 -3.030 1.00 15.00 N1+ ATOM 496 NH2 ARG A 395 -10.206 -0.459 -1.330 1.00 15.00 N ATOM 0 H ARG A 395 -6.867 -7.786 0.047 1.00 15.00 H new ATOM 0 HA ARG A 395 -6.943 -4.930 -0.315 1.00 15.00 H new ATOM 0 HB2 ARG A 395 -7.959 -6.412 -1.969 1.00 15.00 H new ATOM 0 HB3 ARG A 395 -8.967 -7.162 -0.747 1.00 15.00 H new ATOM 0 HG2 ARG A 395 -10.290 -5.569 -2.036 1.00 15.00 H new ATOM 0 HG3 ARG A 395 -10.144 -5.004 -0.383 1.00 15.00 H new ATOM 0 HD2 ARG A 395 -7.939 -3.825 -1.479 1.00 15.00 H new ATOM 0 HD3 ARG A 395 -8.980 -3.882 -2.888 1.00 15.00 H new ATOM 0 HE ARG A 395 -10.303 -2.813 -0.493 1.00 15.00 H new ATOM 0 HH11 ARG A 395 -8.545 -2.178 -3.478 1.00 15.00 H new ATOM 0 HH12 ARG A 395 -8.912 -0.450 -3.467 1.00 15.00 H new ATOM 0 HH21 ARG A 395 -10.728 -0.565 -0.460 1.00 15.00 H new ATOM 0 HH22 ARG A 395 -10.136 0.456 -1.775 1.00 15.00 H new ATOM 510 N PRO A 396 -8.110 -4.147 1.752 1.00 15.00 N ATOM 511 CA PRO A 396 -8.903 -3.613 2.849 1.00 15.00 C ATOM 512 C PRO A 396 -10.341 -3.345 2.411 1.00 15.00 C ATOM 513 O PRO A 396 -10.585 -2.594 1.463 1.00 15.00 O ATOM 514 CB PRO A 396 -8.191 -2.310 3.216 1.00 15.00 C ATOM 515 CG PRO A 396 -7.469 -1.899 1.979 1.00 15.00 C ATOM 516 CD PRO A 396 -7.138 -3.164 1.234 1.00 15.00 C ATOM 0 HA PRO A 396 -8.975 -4.305 3.688 1.00 15.00 H new ATOM 0 HB2 PRO A 396 -8.903 -1.546 3.529 1.00 15.00 H new ATOM 0 HB3 PRO A 396 -7.499 -2.459 4.045 1.00 15.00 H new ATOM 0 HG2 PRO A 396 -8.088 -1.241 1.369 1.00 15.00 H new ATOM 0 HG3 PRO A 396 -6.563 -1.346 2.225 1.00 15.00 H new ATOM 0 HD2 PRO A 396 -7.240 -3.031 0.157 1.00 15.00 H new ATOM 0 HD3 PRO A 396 -6.112 -3.481 1.421 1.00 15.00 H new ATOM 588 N GLU B 205 4.497 -11.934 -2.834 1.00 15.00 N ATOM 589 CA GLU B 205 5.421 -10.818 -2.907 1.00 15.00 C ATOM 590 C GLU B 205 6.169 -10.670 -1.593 1.00 15.00 C ATOM 591 O GLU B 205 5.613 -10.930 -0.522 1.00 15.00 O ATOM 592 CB GLU B 205 4.650 -9.528 -3.182 1.00 15.00 C ATOM 593 CG GLU B 205 4.018 -9.448 -4.559 1.00 15.00 C ATOM 594 CD GLU B 205 5.034 -9.178 -5.644 1.00 15.00 C ATOM 595 OE1 GLU B 205 5.687 -8.117 -5.595 1.00 15.00 O ATOM 596 OE2 GLU B 205 5.170 -10.015 -6.560 1.00 15.00 O1- ATOM 0 HA GLU B 205 6.132 -11.007 -3.712 1.00 15.00 H new ATOM 0 HB2 GLU B 205 3.867 -9.422 -2.431 1.00 15.00 H new ATOM 0 HB3 GLU B 205 5.327 -8.683 -3.058 1.00 15.00 H new ATOM 0 HG2 GLU B 205 3.501 -10.383 -4.774 1.00 15.00 H new ATOM 0 HG3 GLU B 205 3.266 -8.659 -4.565 1.00 15.00 H new ATOM 603 N SER B 206 7.418 -10.239 -1.675 1.00 15.00 N ATOM 604 CA SER B 206 8.163 -9.856 -0.492 1.00 15.00 C ATOM 605 C SER B 206 7.425 -8.708 0.194 1.00 15.00 C ATOM 606 O SER B 206 6.853 -7.857 -0.489 1.00 15.00 O ATOM 607 CB SER B 206 9.584 -9.435 -0.889 1.00 15.00 C ATOM 608 OG SER B 206 9.563 -8.483 -1.944 1.00 15.00 O ATOM 0 H SER B 206 7.935 -10.147 -2.550 1.00 15.00 H new ATOM 0 HA SER B 206 8.241 -10.696 0.198 1.00 15.00 H new ATOM 0 HB2 SER B 206 10.096 -9.012 -0.024 1.00 15.00 H new ATOM 0 HB3 SER B 206 10.153 -10.312 -1.198 1.00 15.00 H new ATOM 0 HG SER B 206 10.481 -8.231 -2.176 1.00 15.00 H new ATOM 614 N PRO B 207 7.425 -8.663 1.537 1.00 15.00 N ATOM 615 CA PRO B 207 6.686 -7.645 2.297 1.00 15.00 C ATOM 616 C PRO B 207 6.947 -6.232 1.774 1.00 15.00 C ATOM 617 O PRO B 207 8.099 -5.865 1.522 1.00 15.00 O ATOM 618 CB PRO B 207 7.238 -7.811 3.710 1.00 15.00 C ATOM 619 CG PRO B 207 7.595 -9.250 3.786 1.00 15.00 C ATOM 620 CD PRO B 207 8.124 -9.607 2.425 1.00 15.00 C ATOM 0 HA PRO B 207 5.606 -7.773 2.227 1.00 15.00 H new ATOM 0 HB2 PRO B 207 8.107 -7.174 3.877 1.00 15.00 H new ATOM 0 HB3 PRO B 207 6.497 -7.543 4.463 1.00 15.00 H new ATOM 0 HG2 PRO B 207 8.345 -9.428 4.557 1.00 15.00 H new ATOM 0 HG3 PRO B 207 6.726 -9.857 4.040 1.00 15.00 H new ATOM 0 HD2 PRO B 207 9.206 -9.487 2.369 1.00 15.00 H new ATOM 0 HD3 PRO B 207 7.904 -10.643 2.166 1.00 15.00 H new ATOM 628 N PRO B 208 5.876 -5.425 1.602 1.00 15.00 N ATOM 629 CA PRO B 208 5.959 -4.102 0.971 1.00 15.00 C ATOM 630 C PRO B 208 7.069 -3.226 1.526 1.00 15.00 C ATOM 631 O PRO B 208 7.373 -3.260 2.720 1.00 15.00 O ATOM 632 CB PRO B 208 4.607 -3.479 1.292 1.00 15.00 C ATOM 633 CG PRO B 208 3.690 -4.635 1.361 1.00 15.00 C ATOM 634 CD PRO B 208 4.484 -5.739 1.999 1.00 15.00 C ATOM 0 HA PRO B 208 6.185 -4.191 -0.092 1.00 15.00 H new ATOM 0 HB2 PRO B 208 4.633 -2.933 2.235 1.00 15.00 H new ATOM 0 HB3 PRO B 208 4.300 -2.771 0.522 1.00 15.00 H new ATOM 0 HG2 PRO B 208 2.804 -4.398 1.950 1.00 15.00 H new ATOM 0 HG3 PRO B 208 3.346 -4.923 0.368 1.00 15.00 H new ATOM 0 HD2 PRO B 208 4.366 -5.746 3.083 1.00 15.00 H new ATOM 0 HD3 PRO B 208 4.173 -6.719 1.638 1.00 15.00 H new ATOM 642 N PRO B 209 7.659 -2.414 0.646 1.00 15.00 N ATOM 643 CA PRO B 209 8.732 -1.481 0.999 1.00 15.00 C ATOM 644 C PRO B 209 8.340 -0.574 2.165 1.00 15.00 C ATOM 645 O PRO B 209 7.198 -0.112 2.242 1.00 15.00 O ATOM 646 CB PRO B 209 8.911 -0.672 -0.289 1.00 15.00 C ATOM 647 CG PRO B 209 8.470 -1.597 -1.366 1.00 15.00 C ATOM 648 CD PRO B 209 7.312 -2.338 -0.784 1.00 15.00 C ATOM 0 HA PRO B 209 9.639 -1.986 1.331 1.00 15.00 H new ATOM 0 HB2 PRO B 209 8.310 0.237 -0.275 1.00 15.00 H new ATOM 0 HB3 PRO B 209 9.948 -0.367 -0.426 1.00 15.00 H new ATOM 0 HG2 PRO B 209 8.179 -1.050 -2.262 1.00 15.00 H new ATOM 0 HG3 PRO B 209 9.271 -2.278 -1.654 1.00 15.00 H new ATOM 0 HD2 PRO B 209 6.372 -1.810 -0.945 1.00 15.00 H new ATOM 0 HD3 PRO B 209 7.201 -3.328 -1.227 1.00 15.00 H new ATOM 656 N PRO B 210 9.291 -0.305 3.077 1.00 15.00 N ATOM 657 CA PRO B 210 9.048 0.481 4.291 1.00 15.00 C ATOM 658 C PRO B 210 8.330 1.797 4.007 1.00 15.00 C ATOM 659 O PRO B 210 8.813 2.636 3.240 1.00 15.00 O ATOM 660 CB PRO B 210 10.456 0.747 4.847 1.00 15.00 C ATOM 661 CG PRO B 210 11.394 0.349 3.757 1.00 15.00 C ATOM 662 CD PRO B 210 10.691 -0.729 2.990 1.00 15.00 C ATOM 0 HA PRO B 210 8.397 -0.051 4.985 1.00 15.00 H new ATOM 0 HB2 PRO B 210 10.583 1.797 5.110 1.00 15.00 H new ATOM 0 HB3 PRO B 210 10.637 0.167 5.752 1.00 15.00 H new ATOM 0 HG2 PRO B 210 11.629 1.197 3.114 1.00 15.00 H new ATOM 0 HG3 PRO B 210 12.338 -0.013 4.165 1.00 15.00 H new ATOM 0 HD2 PRO B 210 11.036 -0.786 1.958 1.00 15.00 H new ATOM 0 HD3 PRO B 210 10.847 -1.713 3.433 1.00 15.00 H new ATOM 670 N TYR B 211 7.177 1.965 4.628 1.00 15.00 N ATOM 671 CA TYR B 211 6.354 3.138 4.405 1.00 15.00 C ATOM 672 C TYR B 211 6.733 4.242 5.386 1.00 15.00 C ATOM 673 O TYR B 211 6.450 4.153 6.580 1.00 15.00 O ATOM 674 CB TYR B 211 4.877 2.767 4.547 1.00 15.00 C ATOM 675 CG TYR B 211 3.920 3.849 4.116 1.00 15.00 C ATOM 676 CD1 TYR B 211 3.610 4.027 2.774 1.00 15.00 C ATOM 677 CD2 TYR B 211 3.315 4.681 5.047 1.00 15.00 C ATOM 678 CE1 TYR B 211 2.724 4.998 2.374 1.00 15.00 C ATOM 679 CE2 TYR B 211 2.427 5.659 4.653 1.00 15.00 C ATOM 680 CZ TYR B 211 2.135 5.810 3.314 1.00 15.00 C ATOM 681 OH TYR B 211 1.240 6.763 2.910 1.00 15.00 O ATOM 0 H TYR B 211 6.788 1.299 5.295 1.00 15.00 H new ATOM 0 HA TYR B 211 6.524 3.510 3.395 1.00 15.00 H new ATOM 0 HB2 TYR B 211 4.682 1.870 3.959 1.00 15.00 H new ATOM 0 HB3 TYR B 211 4.677 2.515 5.588 1.00 15.00 H new ATOM 0 HD1 TYR B 211 4.073 3.392 2.033 1.00 15.00 H new ATOM 0 HD2 TYR B 211 3.543 4.561 6.096 1.00 15.00 H new ATOM 0 HE1 TYR B 211 2.492 5.123 1.327 1.00 15.00 H new ATOM 0 HE2 TYR B 211 1.964 6.302 5.387 1.00 15.00 H new ATOM 0 HH TYR B 211 1.262 7.518 3.534 1.00 15.00 H new ATOM 691 N SER B 212 7.409 5.258 4.879 1.00 15.00 N ATOM 692 CA SER B 212 7.839 6.375 5.702 1.00 15.00 C ATOM 693 C SER B 212 6.848 7.531 5.562 1.00 15.00 C ATOM 694 O SER B 212 6.028 7.769 6.447 1.00 15.00 O ATOM 695 CB SER B 212 9.251 6.806 5.292 1.00 15.00 C ATOM 696 OG SER B 212 9.805 7.725 6.219 1.00 15.00 O ATOM 0 H SER B 212 7.673 5.332 3.897 1.00 15.00 H new ATOM 0 HA SER B 212 7.865 6.072 6.749 1.00 15.00 H new ATOM 0 HB2 SER B 212 9.894 5.929 5.220 1.00 15.00 H new ATOM 0 HB3 SER B 212 9.220 7.261 4.302 1.00 15.00 H new ATOM 0 HG SER B 212 10.706 7.979 5.929 1.00 15.00 H new ATOM 702 N ARG B 213 6.910 8.226 4.430 1.00 15.00 N ATOM 703 CA ARG B 213 5.971 9.305 4.135 1.00 15.00 C ATOM 704 C ARG B 213 5.176 8.971 2.882 1.00 15.00 C ATOM 705 O ARG B 213 3.950 8.915 2.900 1.00 15.00 O ATOM 706 CB ARG B 213 6.713 10.632 3.923 1.00 15.00 C ATOM 707 CG ARG B 213 7.432 11.178 5.149 1.00 15.00 C ATOM 708 CD ARG B 213 6.459 11.616 6.231 1.00 15.00 C ATOM 709 NE ARG B 213 6.249 10.575 7.235 1.00 15.00 N ATOM 710 CZ ARG B 213 5.194 10.520 8.045 1.00 15.00 C ATOM 711 NH1 ARG B 213 4.206 11.395 7.911 1.00 15.00 N1+ ATOM 712 NH2 ARG B 213 5.124 9.585 8.985 1.00 15.00 N ATOM 0 H ARG B 213 7.603 8.061 3.700 1.00 15.00 H new ATOM 0 HA ARG B 213 5.296 9.410 4.985 1.00 15.00 H new ATOM 0 HB2 ARG B 213 7.442 10.498 3.124 1.00 15.00 H new ATOM 0 HB3 ARG B 213 5.997 11.379 3.579 1.00 15.00 H new ATOM 0 HG2 ARG B 213 8.099 10.414 5.549 1.00 15.00 H new ATOM 0 HG3 ARG B 213 8.055 12.024 4.857 1.00 15.00 H new ATOM 0 HD2 ARG B 213 6.838 12.516 6.716 1.00 15.00 H new ATOM 0 HD3 ARG B 213 5.504 11.877 5.775 1.00 15.00 H new ATOM 0 HE ARG B 213 6.956 9.844 7.321 1.00 15.00 H new ATOM 0 HH11 ARG B 213 4.254 12.111 7.186 1.00 15.00 H new ATOM 0 HH12 ARG B 213 3.398 11.351 8.532 1.00 15.00 H new ATOM 0 HH21 ARG B 213 5.879 8.907 9.087 1.00 15.00 H new ATOM 0 HH22 ARG B 213 4.315 9.544 9.605 1.00 15.00 H new ATOM 726 N TYR B 214 5.898 8.763 1.792 1.00 15.00 N ATOM 727 CA TYR B 214 5.296 8.434 0.512 1.00 15.00 C ATOM 728 C TYR B 214 5.814 7.078 0.049 1.00 15.00 C ATOM 729 O TYR B 214 6.962 6.727 0.325 1.00 15.00 O ATOM 730 CB TYR B 214 5.628 9.525 -0.517 1.00 15.00 C ATOM 731 CG TYR B 214 5.057 10.883 -0.160 1.00 15.00 C ATOM 732 CD1 TYR B 214 5.712 11.719 0.736 1.00 15.00 C ATOM 733 CD2 TYR B 214 3.853 11.321 -0.702 1.00 15.00 C ATOM 734 CE1 TYR B 214 5.186 12.945 1.086 1.00 15.00 C ATOM 735 CE2 TYR B 214 3.324 12.553 -0.363 1.00 15.00 C ATOM 736 CZ TYR B 214 3.993 13.359 0.533 1.00 15.00 C ATOM 737 OH TYR B 214 3.456 14.575 0.897 1.00 15.00 O ATOM 0 H TYR B 214 6.916 8.818 1.771 1.00 15.00 H new ATOM 0 HA TYR B 214 4.212 8.382 0.615 1.00 15.00 H new ATOM 0 HB2 TYR B 214 6.711 9.608 -0.611 1.00 15.00 H new ATOM 0 HB3 TYR B 214 5.245 9.223 -1.492 1.00 15.00 H new ATOM 0 HD1 TYR B 214 6.651 11.403 1.166 1.00 15.00 H new ATOM 0 HD2 TYR B 214 3.323 10.689 -1.399 1.00 15.00 H new ATOM 0 HE1 TYR B 214 5.706 13.578 1.790 1.00 15.00 H new ATOM 0 HE2 TYR B 214 2.392 12.882 -0.798 1.00 15.00 H new ATOM 0 HH TYR B 214 2.614 14.718 0.416 1.00 15.00 H new ATOM 747 N PRO B 215 4.984 6.307 -0.665 1.00 15.00 N ATOM 748 CA PRO B 215 5.346 4.958 -1.099 1.00 15.00 C ATOM 749 C PRO B 215 6.427 4.956 -2.180 1.00 15.00 C ATOM 750 O PRO B 215 6.300 5.619 -3.214 1.00 15.00 O ATOM 751 CB PRO B 215 4.036 4.395 -1.653 1.00 15.00 C ATOM 752 CG PRO B 215 3.232 5.587 -2.041 1.00 15.00 C ATOM 753 CD PRO B 215 3.625 6.687 -1.095 1.00 15.00 C ATOM 0 HA PRO B 215 5.766 4.373 -0.281 1.00 15.00 H new ATOM 0 HB2 PRO B 215 4.217 3.746 -2.510 1.00 15.00 H new ATOM 0 HB3 PRO B 215 3.517 3.796 -0.904 1.00 15.00 H new ATOM 0 HG2 PRO B 215 3.433 5.872 -3.074 1.00 15.00 H new ATOM 0 HG3 PRO B 215 2.165 5.376 -1.970 1.00 15.00 H new ATOM 0 HD2 PRO B 215 3.618 7.660 -1.586 1.00 15.00 H new ATOM 0 HD3 PRO B 215 2.940 6.752 -0.249 1.00 15.00 H new ATOM 761 N MET B 216 7.488 4.203 -1.926 1.00 15.00 N ATOM 762 CA MET B 216 8.600 4.091 -2.856 1.00 15.00 C ATOM 763 C MET B 216 9.007 2.626 -3.003 1.00 15.00 C ATOM 764 O MET B 216 9.441 1.994 -2.038 1.00 15.00 O ATOM 765 CB MET B 216 9.784 4.940 -2.379 1.00 15.00 C ATOM 766 CG MET B 216 10.188 4.684 -0.934 1.00 15.00 C ATOM 767 SD MET B 216 11.552 5.733 -0.393 1.00 15.00 S ATOM 768 CE MET B 216 11.648 5.287 1.340 1.00 15.00 C ATOM 0 H MET B 216 7.601 3.655 -1.073 1.00 15.00 H new ATOM 0 HA MET B 216 8.287 4.465 -3.831 1.00 15.00 H new ATOM 0 HB2 MET B 216 10.640 4.746 -3.025 1.00 15.00 H new ATOM 0 HB3 MET B 216 9.531 5.994 -2.493 1.00 15.00 H new ATOM 0 HG2 MET B 216 9.328 4.852 -0.286 1.00 15.00 H new ATOM 0 HG3 MET B 216 10.473 3.638 -0.821 1.00 15.00 H new ATOM 0 HE1 MET B 216 12.448 5.853 1.818 1.00 15.00 H new ATOM 0 HE2 MET B 216 10.700 5.516 1.828 1.00 15.00 H new ATOM 0 HE3 MET B 216 11.854 4.221 1.430 1.00 15.00 H new ATOM 778 N ASP B 217 8.843 2.084 -4.200 1.00 15.00 N ATOM 779 CA ASP B 217 9.113 0.674 -4.441 1.00 15.00 C ATOM 780 C ASP B 217 10.458 0.500 -5.143 1.00 15.00 C ATOM 781 O ASP B 217 11.494 0.488 -4.440 1.00 15.00 O ATOM 782 CB ASP B 217 7.966 0.068 -5.260 1.00 15.00 C ATOM 783 CG ASP B 217 8.187 -1.383 -5.642 1.00 15.00 C ATOM 784 OD1 ASP B 217 8.689 -2.165 -4.809 1.00 15.00 O1- ATOM 785 OD2 ASP B 217 7.864 -1.745 -6.791 1.00 15.00 O ATOM 786 OXT ASP B 217 10.487 0.395 -6.386 1.00 15.00 O ATOM 0 H ASP B 217 8.524 2.599 -5.021 1.00 15.00 H new ATOM 0 HA ASP B 217 9.173 0.146 -3.489 1.00 15.00 H new ATOM 0 HB2 ASP B 217 7.042 0.147 -4.687 1.00 15.00 H new ATOM 0 HB3 ASP B 217 7.830 0.656 -6.167 1.00 15.00 H new