USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 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= 0.965 K(o=0.81,f=-5.5!) USER MOD Set 1.2: B 211 TYR OH : rot 130:sc= -0.152 USER MOD Set 2.1: A 385 ASN : amide:sc= -3.49! C(o=-3.4!,f=-9.4!) USER MOD Set 2.2: A 387 ASN : amide:sc= 0.226 K(o=-3.4,f=-4.7) USER MOD Set 2.3: A 388 ASN : amide:sc= -0.148 K(o=-3.4,f=-16!) USER MOD Single : A 369 SER OG : rot 180:sc= 0.0527 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 378 LYS NZ :NH3+ 178:sc= 2.23 (180deg=2.08) USER MOD Single : A 381 THR OG1 : rot 43:sc= 0.582 USER MOD Single : A 382 TYR OH : rot -163:sc= 1 USER MOD Single : A 383 TYR OH : rot 180:sc= 0 USER MOD Single : A 390 THR OG1 : rot 180:sc= 0 USER MOD Single : A 391 THR OG1 : rot 50:sc= -0.427 USER MOD Single : A 392 THR OG1 : rot 160:sc= 0.522 USER MOD Single : A 394 THR OG1 : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot 180:sc= -0.544 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 -12.941 1.933 -0.018 1.00 15.00 N ATOM 25 CA LEU A 367 -11.689 2.671 -0.013 1.00 15.00 C ATOM 26 C LEU A 367 -11.763 3.761 1.058 1.00 15.00 C ATOM 27 O LEU A 367 -12.548 4.704 0.929 1.00 15.00 O ATOM 28 CB LEU A 367 -11.417 3.287 -1.397 1.00 15.00 C ATOM 29 CG LEU A 367 -9.941 3.594 -1.714 1.00 15.00 C ATOM 30 CD1 LEU A 367 -9.771 3.936 -3.185 1.00 15.00 C ATOM 31 CD2 LEU A 367 -9.414 4.736 -0.854 1.00 15.00 C ATOM 0 HA LEU A 367 -10.867 1.993 0.214 1.00 15.00 H new ATOM 0 HB2 LEU A 367 -11.799 2.607 -2.158 1.00 15.00 H new ATOM 0 HB3 LEU A 367 -11.987 4.212 -1.481 1.00 15.00 H new ATOM 0 HG LEU A 367 -9.363 2.698 -1.486 1.00 15.00 H new ATOM 0 HD11 LEU A 367 -8.722 4.150 -3.390 1.00 15.00 H new ATOM 0 HD12 LEU A 367 -10.095 3.092 -3.794 1.00 15.00 H new ATOM 0 HD13 LEU A 367 -10.374 4.811 -3.427 1.00 15.00 H new ATOM 0 HD21 LEU A 367 -8.370 4.927 -1.103 1.00 15.00 H new ATOM 0 HD22 LEU A 367 -10.002 5.634 -1.042 1.00 15.00 H new ATOM 0 HD23 LEU A 367 -9.492 4.465 0.199 1.00 15.00 H new ATOM 43 N PRO A 368 -10.972 3.646 2.136 1.00 15.00 N ATOM 44 CA PRO A 368 -10.953 4.641 3.203 1.00 15.00 C ATOM 45 C PRO A 368 -9.930 5.747 2.942 1.00 15.00 C ATOM 46 O PRO A 368 -8.847 5.499 2.409 1.00 15.00 O ATOM 47 CB PRO A 368 -10.555 3.825 4.435 1.00 15.00 C ATOM 48 CG PRO A 368 -9.876 2.587 3.927 1.00 15.00 C ATOM 49 CD PRO A 368 -10.082 2.513 2.435 1.00 15.00 C ATOM 0 HA PRO A 368 -11.909 5.154 3.304 1.00 15.00 H new ATOM 0 HB2 PRO A 368 -9.887 4.397 5.079 1.00 15.00 H new ATOM 0 HB3 PRO A 368 -11.431 3.570 5.031 1.00 15.00 H new ATOM 0 HG2 PRO A 368 -8.812 2.613 4.163 1.00 15.00 H new ATOM 0 HG3 PRO A 368 -10.288 1.702 4.412 1.00 15.00 H new ATOM 0 HD2 PRO A 368 -9.137 2.597 1.898 1.00 15.00 H new ATOM 0 HD3 PRO A 368 -10.532 1.565 2.142 1.00 15.00 H new ATOM 57 N SER A 369 -10.277 6.967 3.339 1.00 15.00 N ATOM 58 CA SER A 369 -9.454 8.134 3.050 1.00 15.00 C ATOM 59 C SER A 369 -8.155 8.112 3.851 1.00 15.00 C ATOM 60 O SER A 369 -8.153 8.095 5.086 1.00 15.00 O ATOM 61 CB SER A 369 -10.246 9.412 3.329 1.00 15.00 C ATOM 62 OG SER A 369 -11.004 9.296 4.525 1.00 15.00 O ATOM 0 H SER A 369 -11.127 7.173 3.864 1.00 15.00 H new ATOM 0 HA SER A 369 -9.184 8.110 1.994 1.00 15.00 H new ATOM 0 HB2 SER A 369 -9.562 10.257 3.409 1.00 15.00 H new ATOM 0 HB3 SER A 369 -10.912 9.620 2.492 1.00 15.00 H new ATOM 0 HG SER A 369 -11.499 10.127 4.680 1.00 15.00 H new ATOM 68 N GLY A 370 -7.054 8.118 3.123 1.00 15.00 N ATOM 69 CA GLY A 370 -5.747 7.973 3.723 1.00 15.00 C ATOM 70 C GLY A 370 -5.002 6.832 3.077 1.00 15.00 C ATOM 71 O GLY A 370 -3.769 6.772 3.109 1.00 15.00 O ATOM 0 H GLY A 370 -7.043 8.223 2.108 1.00 15.00 H new ATOM 0 HA2 GLY A 370 -5.181 8.898 3.608 1.00 15.00 H new ATOM 0 HA3 GLY A 370 -5.848 7.792 4.793 1.00 15.00 H new ATOM 75 N TRP A 371 -5.770 5.934 2.479 1.00 15.00 N ATOM 76 CA TRP A 371 -5.225 4.794 1.767 1.00 15.00 C ATOM 77 C TRP A 371 -5.030 5.130 0.296 1.00 15.00 C ATOM 78 O TRP A 371 -5.950 5.609 -0.369 1.00 15.00 O ATOM 79 CB TRP A 371 -6.163 3.592 1.890 1.00 15.00 C ATOM 80 CG TRP A 371 -6.199 2.975 3.257 1.00 15.00 C ATOM 81 CD1 TRP A 371 -6.703 3.529 4.400 1.00 15.00 C ATOM 82 CD2 TRP A 371 -5.723 1.674 3.617 1.00 15.00 C ATOM 83 NE1 TRP A 371 -6.567 2.650 5.448 1.00 15.00 N ATOM 84 CE2 TRP A 371 -5.967 1.505 4.992 1.00 15.00 C ATOM 85 CE3 TRP A 371 -5.112 0.635 2.909 1.00 15.00 C ATOM 86 CZ2 TRP A 371 -5.623 0.340 5.672 1.00 15.00 C ATOM 87 CZ3 TRP A 371 -4.770 -0.522 3.586 1.00 15.00 C ATOM 88 CH2 TRP A 371 -5.028 -0.660 4.955 1.00 15.00 C ATOM 0 H TRP A 371 -6.789 5.977 2.475 1.00 15.00 H new ATOM 0 HA TRP A 371 -4.260 4.546 2.210 1.00 15.00 H new ATOM 0 HB2 TRP A 371 -7.171 3.904 1.618 1.00 15.00 H new ATOM 0 HB3 TRP A 371 -5.859 2.833 1.169 1.00 15.00 H new ATOM 0 HD1 TRP A 371 -7.143 4.513 4.470 1.00 15.00 H new ATOM 0 HE1 TRP A 371 -6.864 2.822 6.409 1.00 15.00 H new ATOM 0 HE3 TRP A 371 -4.911 0.734 1.853 1.00 15.00 H new ATOM 0 HZ2 TRP A 371 -5.819 0.230 6.728 1.00 15.00 H new ATOM 0 HZ3 TRP A 371 -4.297 -1.331 3.050 1.00 15.00 H new ATOM 0 HH2 TRP A 371 -4.751 -1.576 5.455 1.00 15.00 H new ATOM 99 N GLU A 372 -3.834 4.881 -0.205 1.00 15.00 N ATOM 100 CA GLU A 372 -3.560 5.024 -1.620 1.00 15.00 C ATOM 101 C GLU A 372 -3.225 3.671 -2.222 1.00 15.00 C ATOM 102 O GLU A 372 -2.151 3.117 -1.994 1.00 15.00 O ATOM 103 CB GLU A 372 -2.438 6.027 -1.882 1.00 15.00 C ATOM 104 CG GLU A 372 -2.882 7.474 -1.800 1.00 15.00 C ATOM 105 CD GLU A 372 -1.756 8.434 -2.110 1.00 15.00 C ATOM 106 OE1 GLU A 372 -1.305 8.475 -3.273 1.00 15.00 O ATOM 107 OE2 GLU A 372 -1.316 9.156 -1.193 1.00 15.00 O1- ATOM 0 H GLU A 372 -3.035 4.577 0.351 1.00 15.00 H new ATOM 0 HA GLU A 372 -4.458 5.415 -2.099 1.00 15.00 H new ATOM 0 HB2 GLU A 372 -1.638 5.860 -1.161 1.00 15.00 H new ATOM 0 HB3 GLU A 372 -2.019 5.840 -2.871 1.00 15.00 H new ATOM 0 HG2 GLU A 372 -3.702 7.641 -2.498 1.00 15.00 H new ATOM 0 HG3 GLU A 372 -3.267 7.678 -0.801 1.00 15.00 H new ATOM 114 N GLU A 373 -4.175 3.137 -2.964 1.00 15.00 N ATOM 115 CA GLU A 373 -4.036 1.830 -3.582 1.00 15.00 C ATOM 116 C GLU A 373 -3.453 2.013 -4.964 1.00 15.00 C ATOM 117 O GLU A 373 -4.134 2.481 -5.876 1.00 15.00 O ATOM 118 CB GLU A 373 -5.405 1.176 -3.668 1.00 15.00 C ATOM 119 CG GLU A 373 -6.310 1.627 -2.543 1.00 15.00 C ATOM 120 CD GLU A 373 -7.703 1.054 -2.643 1.00 15.00 C ATOM 121 OE1 GLU A 373 -8.099 0.631 -3.748 1.00 15.00 O1- ATOM 122 OE2 GLU A 373 -8.403 0.999 -1.615 1.00 15.00 O ATOM 0 H GLU A 373 -5.066 3.596 -3.156 1.00 15.00 H new ATOM 0 HA GLU A 373 -3.377 1.192 -2.993 1.00 15.00 H new ATOM 0 HB2 GLU A 373 -5.865 1.419 -4.626 1.00 15.00 H new ATOM 0 HB3 GLU A 373 -5.294 0.092 -3.634 1.00 15.00 H new ATOM 0 HG2 GLU A 373 -5.870 1.334 -1.590 1.00 15.00 H new ATOM 0 HG3 GLU A 373 -6.369 2.715 -2.546 1.00 15.00 H new ATOM 129 N ARG A 374 -2.183 1.698 -5.113 1.00 15.00 N ATOM 130 CA ARG A 374 -1.468 2.107 -6.303 1.00 15.00 C ATOM 131 C ARG A 374 -0.611 0.987 -6.873 1.00 15.00 C ATOM 132 O ARG A 374 0.125 0.311 -6.149 1.00 15.00 O ATOM 133 CB ARG A 374 -0.614 3.327 -5.962 1.00 15.00 C ATOM 134 CG ARG A 374 -1.440 4.517 -5.481 1.00 15.00 C ATOM 135 CD ARG A 374 -0.552 5.654 -5.001 1.00 15.00 C ATOM 136 NE ARG A 374 0.356 6.113 -6.050 1.00 15.00 N ATOM 137 CZ ARG A 374 0.659 7.393 -6.275 1.00 15.00 C ATOM 138 NH1 ARG A 374 0.166 8.353 -5.501 1.00 15.00 N1+ ATOM 139 NH2 ARG A 374 1.472 7.709 -7.273 1.00 15.00 N ATOM 0 H ARG A 374 -1.632 1.169 -4.437 1.00 15.00 H new ATOM 0 HA ARG A 374 -2.193 2.361 -7.077 1.00 15.00 H new ATOM 0 HB2 ARG A 374 0.106 3.055 -5.190 1.00 15.00 H new ATOM 0 HB3 ARG A 374 -0.042 3.621 -6.842 1.00 15.00 H new ATOM 0 HG2 ARG A 374 -2.078 4.870 -6.291 1.00 15.00 H new ATOM 0 HG3 ARG A 374 -2.098 4.201 -4.671 1.00 15.00 H new ATOM 0 HD2 ARG A 374 -1.174 6.485 -4.669 1.00 15.00 H new ATOM 0 HD3 ARG A 374 0.027 5.324 -4.138 1.00 15.00 H new ATOM 0 HE ARG A 374 0.786 5.409 -6.649 1.00 15.00 H new ATOM 0 HH11 ARG A 374 -0.451 8.115 -4.725 1.00 15.00 H new ATOM 0 HH12 ARG A 374 0.405 9.328 -5.683 1.00 15.00 H new ATOM 0 HH21 ARG A 374 1.863 6.975 -7.864 1.00 15.00 H new ATOM 0 HH22 ARG A 374 1.707 8.686 -7.450 1.00 15.00 H new ATOM 153 N LYS A 375 -0.726 0.802 -8.180 1.00 15.00 N ATOM 154 CA LYS A 375 0.095 -0.161 -8.895 1.00 15.00 C ATOM 155 C LYS A 375 1.296 0.544 -9.507 1.00 15.00 C ATOM 156 O LYS A 375 1.152 1.527 -10.237 1.00 15.00 O ATOM 157 CB LYS A 375 -0.710 -0.874 -9.993 1.00 15.00 C ATOM 158 CG LYS A 375 -1.810 -1.792 -9.469 1.00 15.00 C ATOM 159 CD LYS A 375 -3.068 -1.026 -9.089 1.00 15.00 C ATOM 160 CE LYS A 375 -3.786 -0.491 -10.317 1.00 15.00 C ATOM 161 NZ LYS A 375 -5.010 0.271 -9.957 1.00 15.00 N1+ ATOM 0 H LYS A 375 -1.385 1.311 -8.769 1.00 15.00 H new ATOM 0 HA LYS A 375 0.435 -0.914 -8.184 1.00 15.00 H new ATOM 0 HB2 LYS A 375 -1.159 -0.123 -10.644 1.00 15.00 H new ATOM 0 HB3 LYS A 375 -0.026 -1.460 -10.607 1.00 15.00 H new ATOM 0 HG2 LYS A 375 -2.054 -2.533 -10.230 1.00 15.00 H new ATOM 0 HG3 LYS A 375 -1.442 -2.337 -8.599 1.00 15.00 H new ATOM 0 HD2 LYS A 375 -3.738 -1.679 -8.530 1.00 15.00 H new ATOM 0 HD3 LYS A 375 -2.806 -0.198 -8.430 1.00 15.00 H new ATOM 0 HE2 LYS A 375 -3.111 0.153 -10.880 1.00 15.00 H new ATOM 0 HE3 LYS A 375 -4.054 -1.321 -10.971 1.00 15.00 H new ATOM 0 HZ1 LYS A 375 -5.470 0.618 -10.823 1.00 15.00 H new ATOM 0 HZ2 LYS A 375 -5.666 -0.350 -9.442 1.00 15.00 H new ATOM 0 HZ3 LYS A 375 -4.752 1.078 -9.354 1.00 15.00 H new ATOM 175 N ASP A 376 2.476 0.033 -9.210 1.00 15.00 N ATOM 176 CA ASP A 376 3.713 0.620 -9.699 1.00 15.00 C ATOM 177 C ASP A 376 4.086 -0.001 -11.041 1.00 15.00 C ATOM 178 O ASP A 376 3.786 -1.168 -11.279 1.00 15.00 O ATOM 179 CB ASP A 376 4.830 0.404 -8.687 1.00 15.00 C ATOM 180 CG ASP A 376 5.843 1.523 -8.726 1.00 15.00 C ATOM 181 OD1 ASP A 376 6.676 1.545 -9.652 1.00 15.00 O ATOM 182 OD2 ASP A 376 5.812 2.383 -7.828 1.00 15.00 O1- ATOM 0 H ASP A 376 2.606 -0.794 -8.628 1.00 15.00 H new ATOM 0 HA ASP A 376 3.570 1.692 -9.835 1.00 15.00 H new ATOM 0 HB2 ASP A 376 4.405 0.333 -7.686 1.00 15.00 H new ATOM 0 HB3 ASP A 376 5.327 -0.544 -8.891 1.00 15.00 H new ATOM 187 N ALA A 377 4.767 0.767 -11.889 1.00 15.00 N ATOM 188 CA ALA A 377 4.993 0.402 -13.295 1.00 15.00 C ATOM 189 C ALA A 377 5.756 -0.919 -13.486 1.00 15.00 C ATOM 190 O ALA A 377 5.663 -1.533 -14.547 1.00 15.00 O ATOM 191 CB ALA A 377 5.728 1.528 -14.004 1.00 15.00 C ATOM 0 H ALA A 377 5.180 1.662 -11.625 1.00 15.00 H new ATOM 0 HA ALA A 377 4.006 0.247 -13.732 1.00 15.00 H new ATOM 0 HB1 ALA A 377 5.894 1.255 -15.046 1.00 15.00 H new ATOM 0 HB2 ALA A 377 5.130 2.438 -13.959 1.00 15.00 H new ATOM 0 HB3 ALA A 377 6.688 1.700 -13.517 1.00 15.00 H new ATOM 197 N LYS A 378 6.502 -1.359 -12.479 1.00 15.00 N ATOM 198 CA LYS A 378 7.190 -2.656 -12.558 1.00 15.00 C ATOM 199 C LYS A 378 6.178 -3.782 -12.413 1.00 15.00 C ATOM 200 O LYS A 378 6.471 -4.946 -12.679 1.00 15.00 O ATOM 201 CB LYS A 378 8.267 -2.837 -11.485 1.00 15.00 C ATOM 202 CG LYS A 378 9.183 -1.647 -11.275 1.00 15.00 C ATOM 203 CD LYS A 378 8.545 -0.653 -10.333 1.00 15.00 C ATOM 204 CE LYS A 378 9.582 0.194 -9.617 1.00 15.00 C ATOM 205 NZ LYS A 378 8.988 0.911 -8.463 1.00 15.00 N1+ ATOM 0 H LYS A 378 6.649 -0.850 -11.607 1.00 15.00 H new ATOM 0 HA LYS A 378 7.682 -2.683 -13.530 1.00 15.00 H new ATOM 0 HB2 LYS A 378 7.778 -3.069 -10.539 1.00 15.00 H new ATOM 0 HB3 LYS A 378 8.877 -3.701 -11.749 1.00 15.00 H new ATOM 0 HG2 LYS A 378 10.138 -1.982 -10.869 1.00 15.00 H new ATOM 0 HG3 LYS A 378 9.393 -1.168 -12.231 1.00 15.00 H new ATOM 0 HD2 LYS A 378 7.870 -0.005 -10.892 1.00 15.00 H new ATOM 0 HD3 LYS A 378 7.941 -1.185 -9.598 1.00 15.00 H new ATOM 0 HE2 LYS A 378 10.398 -0.441 -9.272 1.00 15.00 H new ATOM 0 HE3 LYS A 378 10.011 0.914 -10.314 1.00 15.00 H new ATOM 0 HZ1 LYS A 378 9.728 1.454 -7.974 1.00 15.00 H new ATOM 0 HZ2 LYS A 378 8.248 1.559 -8.801 1.00 15.00 H new ATOM 0 HZ3 LYS A 378 8.571 0.223 -7.804 1.00 15.00 H new ATOM 219 N GLY A 379 4.994 -3.417 -11.955 1.00 15.00 N ATOM 220 CA GLY A 379 3.992 -4.382 -11.573 1.00 15.00 C ATOM 221 C GLY A 379 4.100 -4.753 -10.114 1.00 15.00 C ATOM 222 O GLY A 379 4.184 -5.926 -9.749 1.00 15.00 O ATOM 0 H GLY A 379 4.706 -2.445 -11.840 1.00 15.00 H new ATOM 0 HA2 GLY A 379 3.001 -3.975 -11.772 1.00 15.00 H new ATOM 0 HA3 GLY A 379 4.098 -5.278 -12.185 1.00 15.00 H new ATOM 226 N ARG A 380 4.103 -3.724 -9.276 1.00 15.00 N ATOM 227 CA ARG A 380 4.105 -3.898 -7.833 1.00 15.00 C ATOM 228 C ARG A 380 2.818 -3.312 -7.263 1.00 15.00 C ATOM 229 O ARG A 380 2.558 -2.119 -7.411 1.00 15.00 O ATOM 230 CB ARG A 380 5.317 -3.200 -7.204 1.00 15.00 C ATOM 231 CG ARG A 380 6.643 -3.520 -7.882 1.00 15.00 C ATOM 232 CD ARG A 380 6.962 -5.007 -7.855 1.00 15.00 C ATOM 233 NE ARG A 380 7.168 -5.509 -6.497 1.00 15.00 N ATOM 234 CZ ARG A 380 7.291 -6.804 -6.197 1.00 15.00 C ATOM 235 NH1 ARG A 380 7.275 -7.717 -7.160 1.00 15.00 N1+ ATOM 236 NH2 ARG A 380 7.456 -7.189 -4.938 1.00 15.00 N ATOM 0 H ARG A 380 4.104 -2.750 -9.578 1.00 15.00 H new ATOM 0 HA ARG A 380 4.166 -4.961 -7.602 1.00 15.00 H new ATOM 0 HB2 ARG A 380 5.157 -2.122 -7.234 1.00 15.00 H new ATOM 0 HB3 ARG A 380 5.381 -3.484 -6.154 1.00 15.00 H new ATOM 0 HG2 ARG A 380 6.612 -3.176 -8.916 1.00 15.00 H new ATOM 0 HG3 ARG A 380 7.443 -2.970 -7.387 1.00 15.00 H new ATOM 0 HD2 ARG A 380 6.147 -5.559 -8.324 1.00 15.00 H new ATOM 0 HD3 ARG A 380 7.857 -5.195 -8.448 1.00 15.00 H new ATOM 0 HE ARG A 380 7.221 -4.832 -5.736 1.00 15.00 H new ATOM 0 HH11 ARG A 380 7.168 -7.430 -8.133 1.00 15.00 H new ATOM 0 HH12 ARG A 380 7.369 -8.706 -6.927 1.00 15.00 H new ATOM 0 HH21 ARG A 380 7.489 -6.494 -4.192 1.00 15.00 H new ATOM 0 HH22 ARG A 380 7.549 -8.180 -4.716 1.00 15.00 H new ATOM 250 N THR A 381 2.004 -4.150 -6.642 1.00 15.00 N ATOM 251 CA THR A 381 0.719 -3.713 -6.114 1.00 15.00 C ATOM 252 C THR A 381 0.768 -3.569 -4.596 1.00 15.00 C ATOM 253 O THR A 381 0.709 -4.561 -3.873 1.00 15.00 O ATOM 254 CB THR A 381 -0.390 -4.716 -6.494 1.00 15.00 C ATOM 255 OG1 THR A 381 -0.010 -6.037 -6.082 1.00 15.00 O ATOM 256 CG2 THR A 381 -0.646 -4.708 -7.993 1.00 15.00 C ATOM 0 H THR A 381 2.209 -5.138 -6.490 1.00 15.00 H new ATOM 0 HA THR A 381 0.497 -2.740 -6.553 1.00 15.00 H new ATOM 0 HB THR A 381 -1.307 -4.418 -5.985 1.00 15.00 H new ATOM 0 HG1 THR A 381 0.387 -5.999 -5.187 1.00 15.00 H new ATOM 0 HG21 THR A 381 -1.432 -5.424 -8.232 1.00 15.00 H new ATOM 0 HG22 THR A 381 -0.957 -3.711 -8.304 1.00 15.00 H new ATOM 0 HG23 THR A 381 0.268 -4.983 -8.520 1.00 15.00 H new ATOM 264 N TYR A 382 0.890 -2.343 -4.108 1.00 15.00 N ATOM 265 CA TYR A 382 0.942 -2.119 -2.676 1.00 15.00 C ATOM 266 C TYR A 382 -0.205 -1.229 -2.203 1.00 15.00 C ATOM 267 O TYR A 382 -0.422 -0.131 -2.724 1.00 15.00 O ATOM 268 CB TYR A 382 2.302 -1.532 -2.261 1.00 15.00 C ATOM 269 CG TYR A 382 2.829 -0.413 -3.142 1.00 15.00 C ATOM 270 CD1 TYR A 382 2.353 0.887 -3.022 1.00 15.00 C ATOM 271 CD2 TYR A 382 3.826 -0.658 -4.081 1.00 15.00 C ATOM 272 CE1 TYR A 382 2.848 1.906 -3.812 1.00 15.00 C ATOM 273 CE2 TYR A 382 4.330 0.359 -4.870 1.00 15.00 C ATOM 274 CZ TYR A 382 3.837 1.638 -4.732 1.00 15.00 C ATOM 275 OH TYR A 382 4.339 2.656 -5.512 1.00 15.00 O ATOM 0 H TYR A 382 0.954 -1.499 -4.677 1.00 15.00 H new ATOM 0 HA TYR A 382 0.826 -3.087 -2.189 1.00 15.00 H new ATOM 0 HB2 TYR A 382 2.220 -1.159 -1.240 1.00 15.00 H new ATOM 0 HB3 TYR A 382 3.037 -2.337 -2.248 1.00 15.00 H new ATOM 0 HD1 TYR A 382 1.582 1.104 -2.298 1.00 15.00 H new ATOM 0 HD2 TYR A 382 4.213 -1.660 -4.195 1.00 15.00 H new ATOM 0 HE1 TYR A 382 2.461 2.909 -3.709 1.00 15.00 H new ATOM 0 HE2 TYR A 382 5.107 0.152 -5.591 1.00 15.00 H new ATOM 0 HH TYR A 382 4.823 2.276 -6.274 1.00 15.00 H new ATOM 285 N TYR A 383 -0.951 -1.726 -1.224 1.00 15.00 N ATOM 286 CA TYR A 383 -1.993 -0.943 -0.581 1.00 15.00 C ATOM 287 C TYR A 383 -1.392 -0.206 0.609 1.00 15.00 C ATOM 288 O TYR A 383 -1.158 -0.803 1.658 1.00 15.00 O ATOM 289 CB TYR A 383 -3.147 -1.840 -0.107 1.00 15.00 C ATOM 290 CG TYR A 383 -3.877 -2.575 -1.215 1.00 15.00 C ATOM 291 CD1 TYR A 383 -3.287 -3.644 -1.880 1.00 15.00 C ATOM 292 CD2 TYR A 383 -5.164 -2.204 -1.584 1.00 15.00 C ATOM 293 CE1 TYR A 383 -3.957 -4.319 -2.882 1.00 15.00 C ATOM 294 CE2 TYR A 383 -5.842 -2.877 -2.584 1.00 15.00 C ATOM 295 CZ TYR A 383 -5.233 -3.931 -3.231 1.00 15.00 C ATOM 296 OH TYR A 383 -5.908 -4.601 -4.226 1.00 15.00 O ATOM 0 H TYR A 383 -0.851 -2.673 -0.858 1.00 15.00 H new ATOM 0 HA TYR A 383 -2.395 -0.231 -1.302 1.00 15.00 H new ATOM 0 HB2 TYR A 383 -2.753 -2.572 0.598 1.00 15.00 H new ATOM 0 HB3 TYR A 383 -3.865 -1.227 0.438 1.00 15.00 H new ATOM 0 HD1 TYR A 383 -2.288 -3.952 -1.609 1.00 15.00 H new ATOM 0 HD2 TYR A 383 -5.643 -1.376 -1.082 1.00 15.00 H new ATOM 0 HE1 TYR A 383 -3.484 -5.147 -3.389 1.00 15.00 H new ATOM 0 HE2 TYR A 383 -6.843 -2.578 -2.857 1.00 15.00 H new ATOM 0 HH TYR A 383 -6.795 -4.201 -4.346 1.00 15.00 H new ATOM 306 N VAL A 384 -1.095 1.073 0.425 1.00 15.00 N ATOM 307 CA VAL A 384 -0.410 1.849 1.453 1.00 15.00 C ATOM 308 C VAL A 384 -1.353 2.835 2.128 1.00 15.00 C ATOM 309 O VAL A 384 -2.305 3.313 1.520 1.00 15.00 O ATOM 310 CB VAL A 384 0.807 2.607 0.882 1.00 15.00 C ATOM 311 CG1 VAL A 384 1.879 1.642 0.409 1.00 15.00 C ATOM 312 CG2 VAL A 384 0.400 3.532 -0.246 1.00 15.00 C ATOM 0 H VAL A 384 -1.316 1.595 -0.423 1.00 15.00 H new ATOM 0 HA VAL A 384 -0.056 1.134 2.196 1.00 15.00 H new ATOM 0 HB VAL A 384 1.219 3.213 1.688 1.00 15.00 H new ATOM 0 HG11 VAL A 384 2.724 2.204 0.012 1.00 15.00 H new ATOM 0 HG12 VAL A 384 2.212 1.029 1.247 1.00 15.00 H new ATOM 0 HG13 VAL A 384 1.471 0.999 -0.371 1.00 15.00 H new ATOM 0 HG21 VAL A 384 1.280 4.051 -0.626 1.00 15.00 H new ATOM 0 HG22 VAL A 384 -0.053 2.950 -1.048 1.00 15.00 H new ATOM 0 HG23 VAL A 384 -0.320 4.262 0.124 1.00 15.00 H new ATOM 322 N ASN A 385 -1.086 3.129 3.392 1.00 15.00 N ATOM 323 CA ASN A 385 -1.942 4.016 4.170 1.00 15.00 C ATOM 324 C ASN A 385 -1.123 5.039 4.939 1.00 15.00 C ATOM 325 O ASN A 385 -0.239 4.675 5.718 1.00 15.00 O ATOM 326 CB ASN A 385 -2.787 3.198 5.140 1.00 15.00 C ATOM 327 CG ASN A 385 -3.694 4.052 6.005 1.00 15.00 C ATOM 328 OD1 ASN A 385 -4.085 5.151 5.624 1.00 15.00 O ATOM 329 ND2 ASN A 385 -4.031 3.550 7.180 1.00 15.00 N ATOM 0 H ASN A 385 -0.281 2.766 3.903 1.00 15.00 H new ATOM 0 HA ASN A 385 -2.592 4.552 3.478 1.00 15.00 H new ATOM 0 HB2 ASN A 385 -3.394 2.490 4.576 1.00 15.00 H new ATOM 0 HB3 ASN A 385 -2.128 2.613 5.782 1.00 15.00 H new ATOM 0 HD21 ASN A 385 -4.637 4.080 7.806 1.00 15.00 H new ATOM 0 HD22 ASN A 385 -3.685 2.632 7.461 1.00 15.00 H new ATOM 336 N HIS A 386 -1.448 6.315 4.737 1.00 15.00 N ATOM 337 CA HIS A 386 -0.747 7.411 5.408 1.00 15.00 C ATOM 338 C HIS A 386 -1.189 7.527 6.860 1.00 15.00 C ATOM 339 O HIS A 386 -0.506 8.143 7.675 1.00 15.00 O ATOM 340 CB HIS A 386 -1.013 8.760 4.726 1.00 15.00 C ATOM 341 CG HIS A 386 -0.519 8.878 3.319 1.00 15.00 C ATOM 342 ND1 HIS A 386 0.708 9.412 2.994 1.00 15.00 N ATOM 343 CD2 HIS A 386 -1.119 8.573 2.146 1.00 15.00 C ATOM 344 CE1 HIS A 386 0.840 9.435 1.680 1.00 15.00 C ATOM 345 NE2 HIS A 386 -0.255 8.929 1.140 1.00 15.00 N ATOM 0 H HIS A 386 -2.195 6.617 4.112 1.00 15.00 H new ATOM 0 HA HIS A 386 0.316 7.178 5.350 1.00 15.00 H new ATOM 0 HB2 HIS A 386 -2.087 8.945 4.732 1.00 15.00 H new ATOM 0 HB3 HIS A 386 -0.550 9.546 5.322 1.00 15.00 H new ATOM 0 HD2 HIS A 386 -2.097 8.131 2.023 1.00 15.00 H new ATOM 0 HE1 HIS A 386 1.698 9.805 1.138 1.00 15.00 H new ATOM 0 HE2 HIS A 386 -0.429 8.821 0.141 1.00 15.00 H new ATOM 354 N ASN A 387 -2.354 6.965 7.164 1.00 15.00 N ATOM 355 CA ASN A 387 -2.943 7.080 8.494 1.00 15.00 C ATOM 356 C ASN A 387 -2.084 6.389 9.542 1.00 15.00 C ATOM 357 O ASN A 387 -1.424 7.038 10.353 1.00 15.00 O ATOM 358 CB ASN A 387 -4.352 6.480 8.508 1.00 15.00 C ATOM 359 CG ASN A 387 -5.358 7.328 7.753 1.00 15.00 C ATOM 360 OD1 ASN A 387 -5.206 8.542 7.642 1.00 15.00 O ATOM 361 ND2 ASN A 387 -6.398 6.692 7.237 1.00 15.00 N ATOM 0 H ASN A 387 -2.912 6.423 6.504 1.00 15.00 H new ATOM 0 HA ASN A 387 -2.998 8.141 8.739 1.00 15.00 H new ATOM 0 HB2 ASN A 387 -4.322 5.483 8.069 1.00 15.00 H new ATOM 0 HB3 ASN A 387 -4.683 6.364 9.540 1.00 15.00 H new ATOM 0 HD21 ASN A 387 -7.111 7.212 6.725 1.00 15.00 H new ATOM 0 HD22 ASN A 387 -6.487 5.682 7.352 1.00 15.00 H new ATOM 368 N ASN A 388 -2.079 5.069 9.503 1.00 15.00 N ATOM 369 CA ASN A 388 -1.362 4.274 10.488 1.00 15.00 C ATOM 370 C ASN A 388 0.041 3.934 9.991 1.00 15.00 C ATOM 371 O ASN A 388 0.881 3.471 10.761 1.00 15.00 O ATOM 372 CB ASN A 388 -2.156 3.011 10.846 1.00 15.00 C ATOM 373 CG ASN A 388 -2.183 1.971 9.739 1.00 15.00 C ATOM 374 OD1 ASN A 388 -2.022 2.283 8.560 1.00 15.00 O ATOM 375 ND2 ASN A 388 -2.438 0.731 10.116 1.00 15.00 N ATOM 0 H ASN A 388 -2.567 4.520 8.795 1.00 15.00 H new ATOM 0 HA ASN A 388 -1.254 4.865 11.398 1.00 15.00 H new ATOM 0 HB2 ASN A 388 -1.725 2.564 11.742 1.00 15.00 H new ATOM 0 HB3 ASN A 388 -3.180 3.294 11.092 1.00 15.00 H new ATOM 0 HD21 ASN A 388 -2.508 -0.010 9.418 1.00 15.00 H new ATOM 0 HD22 ASN A 388 -2.565 0.514 11.105 1.00 15.00 H new ATOM 382 N ARG A 389 0.256 4.134 8.687 1.00 15.00 N ATOM 383 CA ARG A 389 1.529 3.844 8.024 1.00 15.00 C ATOM 384 C ARG A 389 1.722 2.353 7.829 1.00 15.00 C ATOM 385 O ARG A 389 2.544 1.724 8.495 1.00 15.00 O ATOM 386 CB ARG A 389 2.734 4.431 8.765 1.00 15.00 C ATOM 387 CG ARG A 389 2.855 5.937 8.665 1.00 15.00 C ATOM 388 CD ARG A 389 4.158 6.406 9.286 1.00 15.00 C ATOM 389 NE ARG A 389 5.308 5.705 8.713 1.00 15.00 N ATOM 390 CZ ARG A 389 6.426 5.428 9.381 1.00 15.00 C ATOM 391 NH1 ARG A 389 6.562 5.806 10.648 1.00 15.00 N1+ ATOM 392 NH2 ARG A 389 7.401 4.755 8.783 1.00 15.00 N ATOM 0 H ARG A 389 -0.456 4.505 8.057 1.00 15.00 H new ATOM 0 HA ARG A 389 1.475 4.329 7.049 1.00 15.00 H new ATOM 0 HB2 ARG A 389 2.669 4.153 9.817 1.00 15.00 H new ATOM 0 HB3 ARG A 389 3.644 3.978 8.371 1.00 15.00 H new ATOM 0 HG2 ARG A 389 2.812 6.243 7.620 1.00 15.00 H new ATOM 0 HG3 ARG A 389 2.013 6.410 9.170 1.00 15.00 H new ATOM 0 HD2 ARG A 389 4.271 7.479 9.131 1.00 15.00 H new ATOM 0 HD3 ARG A 389 4.129 6.241 10.363 1.00 15.00 H new ATOM 0 HE ARG A 389 5.249 5.409 7.739 1.00 15.00 H new ATOM 0 HH11 ARG A 389 5.808 6.311 11.113 1.00 15.00 H new ATOM 0 HH12 ARG A 389 7.421 5.591 11.155 1.00 15.00 H new ATOM 0 HH21 ARG A 389 7.292 4.452 7.815 1.00 15.00 H new ATOM 0 HH22 ARG A 389 8.259 4.541 9.291 1.00 15.00 H new ATOM 406 N THR A 390 0.939 1.782 6.936 1.00 15.00 N ATOM 407 CA THR A 390 1.046 0.363 6.654 1.00 15.00 C ATOM 408 C THR A 390 0.847 0.100 5.167 1.00 15.00 C ATOM 409 O THR A 390 0.178 0.870 4.473 1.00 15.00 O ATOM 410 CB THR A 390 0.031 -0.469 7.480 1.00 15.00 C ATOM 411 OG1 THR A 390 0.455 -1.836 7.562 1.00 15.00 O ATOM 412 CG2 THR A 390 -1.365 -0.422 6.874 1.00 15.00 C ATOM 0 H THR A 390 0.227 2.273 6.396 1.00 15.00 H new ATOM 0 HA THR A 390 2.048 0.049 6.945 1.00 15.00 H new ATOM 0 HB THR A 390 -0.007 -0.029 8.476 1.00 15.00 H new ATOM 0 HG1 THR A 390 -0.194 -2.349 8.087 1.00 15.00 H new ATOM 0 HG21 THR A 390 -2.046 -1.017 7.482 1.00 15.00 H new ATOM 0 HG22 THR A 390 -1.714 0.610 6.843 1.00 15.00 H new ATOM 0 HG23 THR A 390 -1.336 -0.825 5.862 1.00 15.00 H new ATOM 420 N THR A 391 1.482 -0.947 4.677 1.00 15.00 N ATOM 421 CA THR A 391 1.278 -1.401 3.317 1.00 15.00 C ATOM 422 C THR A 391 1.102 -2.913 3.311 1.00 15.00 C ATOM 423 O THR A 391 1.816 -3.633 4.014 1.00 15.00 O ATOM 424 CB THR A 391 2.434 -0.975 2.385 1.00 15.00 C ATOM 425 OG1 THR A 391 2.272 -1.555 1.084 1.00 15.00 O ATOM 426 CG2 THR A 391 3.784 -1.368 2.956 1.00 15.00 C ATOM 0 H THR A 391 2.151 -1.504 5.209 1.00 15.00 H new ATOM 0 HA THR A 391 0.375 -0.929 2.930 1.00 15.00 H new ATOM 0 HB THR A 391 2.401 0.111 2.302 1.00 15.00 H new ATOM 0 HG1 THR A 391 1.361 -1.389 0.763 1.00 15.00 H new ATOM 0 HG21 THR A 391 4.573 -1.053 2.274 1.00 15.00 H new ATOM 0 HG22 THR A 391 3.925 -0.884 3.923 1.00 15.00 H new ATOM 0 HG23 THR A 391 3.825 -2.450 3.082 1.00 15.00 H new ATOM 434 N THR A 392 0.133 -3.390 2.553 1.00 15.00 N ATOM 435 CA THR A 392 -0.230 -4.791 2.589 1.00 15.00 C ATOM 436 C THR A 392 -0.659 -5.292 1.213 1.00 15.00 C ATOM 437 O THR A 392 -1.144 -4.520 0.383 1.00 15.00 O ATOM 438 CB THR A 392 -1.362 -5.041 3.612 1.00 15.00 C ATOM 439 OG1 THR A 392 -1.678 -6.439 3.674 1.00 15.00 O ATOM 440 CG2 THR A 392 -2.612 -4.244 3.254 1.00 15.00 C ATOM 0 H THR A 392 -0.417 -2.826 1.905 1.00 15.00 H new ATOM 0 HA THR A 392 0.656 -5.346 2.897 1.00 15.00 H new ATOM 0 HB THR A 392 -1.010 -4.709 4.589 1.00 15.00 H new ATOM 0 HG1 THR A 392 -2.141 -6.633 4.516 1.00 15.00 H new ATOM 0 HG21 THR A 392 -3.391 -4.439 3.991 1.00 15.00 H new ATOM 0 HG22 THR A 392 -2.376 -3.180 3.249 1.00 15.00 H new ATOM 0 HG23 THR A 392 -2.963 -4.542 2.266 1.00 15.00 H new ATOM 448 N TRP A 393 -0.424 -6.579 0.966 1.00 15.00 N ATOM 449 CA TRP A 393 -0.914 -7.235 -0.240 1.00 15.00 C ATOM 450 C TRP A 393 -2.410 -7.509 -0.098 1.00 15.00 C ATOM 451 O TRP A 393 -3.094 -7.848 -1.062 1.00 15.00 O ATOM 452 CB TRP A 393 -0.186 -8.565 -0.479 1.00 15.00 C ATOM 453 CG TRP A 393 1.308 -8.484 -0.375 1.00 15.00 C ATOM 454 CD1 TRP A 393 2.096 -9.112 0.546 1.00 15.00 C ATOM 455 CD2 TRP A 393 2.193 -7.738 -1.217 1.00 15.00 C ATOM 456 NE1 TRP A 393 3.413 -8.800 0.330 1.00 15.00 N ATOM 457 CE2 TRP A 393 3.498 -7.955 -0.741 1.00 15.00 C ATOM 458 CE3 TRP A 393 2.010 -6.904 -2.323 1.00 15.00 C ATOM 459 CZ2 TRP A 393 4.613 -7.372 -1.330 1.00 15.00 C ATOM 460 CZ3 TRP A 393 3.121 -6.323 -2.908 1.00 15.00 C ATOM 461 CH2 TRP A 393 4.408 -6.559 -2.408 1.00 15.00 C ATOM 0 H TRP A 393 0.105 -7.189 1.589 1.00 15.00 H new ATOM 0 HA TRP A 393 -0.727 -6.575 -1.087 1.00 15.00 H new ATOM 0 HB2 TRP A 393 -0.548 -9.298 0.242 1.00 15.00 H new ATOM 0 HB3 TRP A 393 -0.449 -8.936 -1.470 1.00 15.00 H new ATOM 0 HD1 TRP A 393 1.734 -9.760 1.330 1.00 15.00 H new ATOM 0 HE1 TRP A 393 4.201 -9.143 0.879 1.00 15.00 H new ATOM 0 HE3 TRP A 393 1.021 -6.717 -2.714 1.00 15.00 H new ATOM 0 HZ2 TRP A 393 5.607 -7.555 -0.949 1.00 15.00 H new ATOM 0 HZ3 TRP A 393 2.994 -5.677 -3.764 1.00 15.00 H new ATOM 0 HH2 TRP A 393 5.255 -6.089 -2.885 1.00 15.00 H new ATOM 472 N THR A 394 -2.899 -7.373 1.131 1.00 15.00 N ATOM 473 CA THR A 394 -4.278 -7.683 1.458 1.00 15.00 C ATOM 474 C THR A 394 -5.221 -6.569 1.012 1.00 15.00 C ATOM 475 O THR A 394 -4.921 -5.384 1.161 1.00 15.00 O ATOM 476 CB THR A 394 -4.422 -7.912 2.977 1.00 15.00 C ATOM 477 OG1 THR A 394 -3.577 -8.998 3.378 1.00 15.00 O ATOM 478 CG2 THR A 394 -5.863 -8.215 3.369 1.00 15.00 C ATOM 0 H THR A 394 -2.348 -7.045 1.924 1.00 15.00 H new ATOM 0 HA THR A 394 -4.552 -8.593 0.924 1.00 15.00 H new ATOM 0 HB THR A 394 -4.124 -6.995 3.485 1.00 15.00 H new ATOM 0 HG1 THR A 394 -3.667 -9.143 4.343 1.00 15.00 H new ATOM 0 HG21 THR A 394 -5.922 -8.370 4.446 1.00 15.00 H new ATOM 0 HG22 THR A 394 -6.501 -7.377 3.087 1.00 15.00 H new ATOM 0 HG23 THR A 394 -6.199 -9.115 2.854 1.00 15.00 H new ATOM 486 N ARG A 395 -6.355 -6.963 0.453 1.00 15.00 N ATOM 487 CA ARG A 395 -7.383 -6.021 0.047 1.00 15.00 C ATOM 488 C ARG A 395 -8.266 -5.655 1.239 1.00 15.00 C ATOM 489 O ARG A 395 -8.963 -6.513 1.784 1.00 15.00 O ATOM 490 CB ARG A 395 -8.242 -6.627 -1.071 1.00 15.00 C ATOM 491 CG ARG A 395 -9.432 -5.766 -1.473 1.00 15.00 C ATOM 492 CD ARG A 395 -8.986 -4.429 -2.033 1.00 15.00 C ATOM 493 NE ARG A 395 -9.605 -3.305 -1.331 1.00 15.00 N ATOM 494 CZ ARG A 395 -9.422 -2.038 -1.678 1.00 15.00 C ATOM 495 NH1 ARG A 395 -8.783 -1.752 -2.803 1.00 15.00 N1+ ATOM 496 NH2 ARG A 395 -9.905 -1.058 -0.926 1.00 15.00 N ATOM 0 H ARG A 395 -6.586 -7.939 0.269 1.00 15.00 H new ATOM 0 HA ARG A 395 -6.900 -5.118 -0.325 1.00 15.00 H new ATOM 0 HB2 ARG A 395 -7.615 -6.794 -1.947 1.00 15.00 H new ATOM 0 HB3 ARG A 395 -8.605 -7.603 -0.748 1.00 15.00 H new ATOM 0 HG2 ARG A 395 -10.029 -6.293 -2.218 1.00 15.00 H new ATOM 0 HG3 ARG A 395 -10.074 -5.603 -0.607 1.00 15.00 H new ATOM 0 HD2 ARG A 395 -7.901 -4.349 -1.959 1.00 15.00 H new ATOM 0 HD3 ARG A 395 -9.238 -4.378 -3.092 1.00 15.00 H new ATOM 0 HE ARG A 395 -10.208 -3.506 -0.534 1.00 15.00 H new ATOM 0 HH11 ARG A 395 -8.435 -2.504 -3.397 1.00 15.00 H new ATOM 0 HH12 ARG A 395 -8.639 -0.779 -3.075 1.00 15.00 H new ATOM 0 HH21 ARG A 395 -10.421 -1.276 -0.074 1.00 15.00 H new ATOM 0 HH22 ARG A 395 -9.760 -0.086 -1.200 1.00 15.00 H new ATOM 510 N PRO A 396 -8.229 -4.387 1.680 1.00 15.00 N ATOM 511 CA PRO A 396 -9.114 -3.913 2.734 1.00 15.00 C ATOM 512 C PRO A 396 -10.555 -3.832 2.240 1.00 15.00 C ATOM 513 O PRO A 396 -10.846 -3.179 1.230 1.00 15.00 O ATOM 514 CB PRO A 396 -8.575 -2.527 3.096 1.00 15.00 C ATOM 515 CG PRO A 396 -7.732 -2.095 1.943 1.00 15.00 C ATOM 516 CD PRO A 396 -7.316 -3.336 1.194 1.00 15.00 C ATOM 0 HA PRO A 396 -9.130 -4.583 3.593 1.00 15.00 H new ATOM 0 HB2 PRO A 396 -9.391 -1.824 3.267 1.00 15.00 H new ATOM 0 HB3 PRO A 396 -7.989 -2.565 4.014 1.00 15.00 H new ATOM 0 HG2 PRO A 396 -8.290 -1.423 1.291 1.00 15.00 H new ATOM 0 HG3 PRO A 396 -6.857 -1.547 2.292 1.00 15.00 H new ATOM 0 HD2 PRO A 396 -7.408 -3.198 0.117 1.00 15.00 H new ATOM 0 HD3 PRO A 396 -6.275 -3.591 1.395 1.00 15.00 H new ATOM 588 N GLU B 205 4.275 -12.571 -1.893 1.00 15.00 N ATOM 589 CA GLU B 205 5.487 -11.767 -1.861 1.00 15.00 C ATOM 590 C GLU B 205 5.896 -11.440 -0.432 1.00 15.00 C ATOM 591 O GLU B 205 5.057 -11.389 0.472 1.00 15.00 O ATOM 592 CB GLU B 205 5.261 -10.468 -2.632 1.00 15.00 C ATOM 593 CG GLU B 205 5.311 -10.632 -4.142 1.00 15.00 C ATOM 594 CD GLU B 205 6.721 -10.870 -4.645 1.00 15.00 C ATOM 595 OE1 GLU B 205 7.219 -12.004 -4.525 1.00 15.00 O1- ATOM 596 OE2 GLU B 205 7.343 -9.914 -5.157 1.00 15.00 O ATOM 0 HA GLU B 205 6.288 -12.343 -2.324 1.00 15.00 H new ATOM 0 HB2 GLU B 205 4.291 -10.055 -2.353 1.00 15.00 H new ATOM 0 HB3 GLU B 205 6.016 -9.742 -2.330 1.00 15.00 H new ATOM 0 HG2 GLU B 205 4.676 -11.468 -4.436 1.00 15.00 H new ATOM 0 HG3 GLU B 205 4.903 -9.739 -4.617 1.00 15.00 H new ATOM 603 N SER B 206 7.190 -11.213 -0.244 1.00 15.00 N ATOM 604 CA SER B 206 7.715 -10.703 1.011 1.00 15.00 C ATOM 605 C SER B 206 7.005 -9.388 1.339 1.00 15.00 C ATOM 606 O SER B 206 6.650 -8.644 0.426 1.00 15.00 O ATOM 607 CB SER B 206 9.232 -10.488 0.870 1.00 15.00 C ATOM 608 OG SER B 206 9.835 -10.145 2.108 1.00 15.00 O ATOM 0 H SER B 206 7.901 -11.377 -0.956 1.00 15.00 H new ATOM 0 HA SER B 206 7.540 -11.411 1.821 1.00 15.00 H new ATOM 0 HB2 SER B 206 9.693 -11.396 0.481 1.00 15.00 H new ATOM 0 HB3 SER B 206 9.421 -9.698 0.143 1.00 15.00 H new ATOM 0 HG SER B 206 10.798 -10.018 1.979 1.00 15.00 H new ATOM 614 N PRO B 207 6.801 -9.077 2.633 1.00 15.00 N ATOM 615 CA PRO B 207 6.055 -7.885 3.059 1.00 15.00 C ATOM 616 C PRO B 207 6.519 -6.616 2.343 1.00 15.00 C ATOM 617 O PRO B 207 7.722 -6.367 2.241 1.00 15.00 O ATOM 618 CB PRO B 207 6.374 -7.793 4.546 1.00 15.00 C ATOM 619 CG PRO B 207 6.610 -9.198 4.960 1.00 15.00 C ATOM 620 CD PRO B 207 7.262 -9.873 3.786 1.00 15.00 C ATOM 0 HA PRO B 207 4.992 -7.967 2.832 1.00 15.00 H new ATOM 0 HB2 PRO B 207 7.252 -7.173 4.726 1.00 15.00 H new ATOM 0 HB3 PRO B 207 5.549 -7.348 5.103 1.00 15.00 H new ATOM 0 HG2 PRO B 207 7.251 -9.243 5.841 1.00 15.00 H new ATOM 0 HG3 PRO B 207 5.673 -9.690 5.222 1.00 15.00 H new ATOM 0 HD2 PRO B 207 8.349 -9.865 3.871 1.00 15.00 H new ATOM 0 HD3 PRO B 207 6.957 -10.916 3.702 1.00 15.00 H new ATOM 628 N PRO B 208 5.561 -5.806 1.837 1.00 15.00 N ATOM 629 CA PRO B 208 5.852 -4.624 1.013 1.00 15.00 C ATOM 630 C PRO B 208 6.911 -3.700 1.597 1.00 15.00 C ATOM 631 O PRO B 208 7.096 -3.625 2.815 1.00 15.00 O ATOM 632 CB PRO B 208 4.511 -3.899 0.963 1.00 15.00 C ATOM 633 CG PRO B 208 3.509 -4.977 1.079 1.00 15.00 C ATOM 634 CD PRO B 208 4.104 -5.984 2.019 1.00 15.00 C ATOM 0 HA PRO B 208 6.257 -4.920 0.045 1.00 15.00 H new ATOM 0 HB2 PRO B 208 4.417 -3.180 1.776 1.00 15.00 H new ATOM 0 HB3 PRO B 208 4.393 -3.345 0.032 1.00 15.00 H new ATOM 0 HG2 PRO B 208 2.564 -4.593 1.463 1.00 15.00 H new ATOM 0 HG3 PRO B 208 3.300 -5.424 0.107 1.00 15.00 H new ATOM 0 HD2 PRO B 208 3.802 -5.798 3.050 1.00 15.00 H new ATOM 0 HD3 PRO B 208 3.789 -6.998 1.773 1.00 15.00 H new ATOM 642 N PRO B 209 7.589 -2.963 0.706 1.00 15.00 N ATOM 643 CA PRO B 209 8.648 -2.012 1.066 1.00 15.00 C ATOM 644 C PRO B 209 8.241 -1.064 2.195 1.00 15.00 C ATOM 645 O PRO B 209 7.103 -0.585 2.237 1.00 15.00 O ATOM 646 CB PRO B 209 8.851 -1.243 -0.241 1.00 15.00 C ATOM 647 CG PRO B 209 8.530 -2.235 -1.295 1.00 15.00 C ATOM 648 CD PRO B 209 7.371 -3.011 -0.755 1.00 15.00 C ATOM 0 HA PRO B 209 9.542 -2.508 1.444 1.00 15.00 H new ATOM 0 HB2 PRO B 209 8.196 -0.374 -0.298 1.00 15.00 H new ATOM 0 HB3 PRO B 209 9.874 -0.878 -0.335 1.00 15.00 H new ATOM 0 HG2 PRO B 209 8.274 -1.744 -2.234 1.00 15.00 H new ATOM 0 HG3 PRO B 209 9.381 -2.886 -1.497 1.00 15.00 H new ATOM 0 HD2 PRO B 209 6.419 -2.561 -1.036 1.00 15.00 H new ATOM 0 HD3 PRO B 209 7.362 -4.035 -1.128 1.00 15.00 H new ATOM 656 N PRO B 210 9.183 -0.775 3.115 1.00 15.00 N ATOM 657 CA PRO B 210 8.936 0.060 4.298 1.00 15.00 C ATOM 658 C PRO B 210 8.314 1.410 3.949 1.00 15.00 C ATOM 659 O PRO B 210 8.896 2.209 3.215 1.00 15.00 O ATOM 660 CB PRO B 210 10.332 0.252 4.914 1.00 15.00 C ATOM 661 CG PRO B 210 11.292 -0.178 3.856 1.00 15.00 C ATOM 662 CD PRO B 210 10.579 -1.233 3.065 1.00 15.00 C ATOM 0 HA PRO B 210 8.222 -0.410 4.974 1.00 15.00 H new ATOM 0 HB2 PRO B 210 10.498 1.292 5.196 1.00 15.00 H new ATOM 0 HB3 PRO B 210 10.449 -0.346 5.818 1.00 15.00 H new ATOM 0 HG2 PRO B 210 11.577 0.661 3.222 1.00 15.00 H new ATOM 0 HG3 PRO B 210 12.209 -0.571 4.296 1.00 15.00 H new ATOM 0 HD2 PRO B 210 10.950 -1.294 2.042 1.00 15.00 H new ATOM 0 HD3 PRO B 210 10.698 -2.222 3.507 1.00 15.00 H new ATOM 670 N TYR B 211 7.132 1.655 4.489 1.00 15.00 N ATOM 671 CA TYR B 211 6.375 2.851 4.168 1.00 15.00 C ATOM 672 C TYR B 211 6.669 3.965 5.169 1.00 15.00 C ATOM 673 O TYR B 211 6.348 3.852 6.352 1.00 15.00 O ATOM 674 CB TYR B 211 4.885 2.511 4.165 1.00 15.00 C ATOM 675 CG TYR B 211 3.991 3.615 3.655 1.00 15.00 C ATOM 676 CD1 TYR B 211 3.933 3.917 2.301 1.00 15.00 C ATOM 677 CD2 TYR B 211 3.184 4.335 4.525 1.00 15.00 C ATOM 678 CE1 TYR B 211 3.095 4.903 1.829 1.00 15.00 C ATOM 679 CE2 TYR B 211 2.348 5.329 4.059 1.00 15.00 C ATOM 680 CZ TYR B 211 2.308 5.606 2.711 1.00 15.00 C ATOM 681 OH TYR B 211 1.459 6.571 2.236 1.00 15.00 O ATOM 0 H TYR B 211 6.674 1.035 5.157 1.00 15.00 H new ATOM 0 HA TYR B 211 6.669 3.208 3.181 1.00 15.00 H new ATOM 0 HB2 TYR B 211 4.729 1.623 3.553 1.00 15.00 H new ATOM 0 HB3 TYR B 211 4.582 2.255 5.180 1.00 15.00 H new ATOM 0 HD1 TYR B 211 4.555 3.370 1.607 1.00 15.00 H new ATOM 0 HD2 TYR B 211 3.211 4.114 5.582 1.00 15.00 H new ATOM 0 HE1 TYR B 211 3.056 5.123 0.772 1.00 15.00 H new ATOM 0 HE2 TYR B 211 1.729 5.886 4.747 1.00 15.00 H new ATOM 0 HH TYR B 211 0.563 6.429 2.606 1.00 15.00 H new ATOM 691 N SER B 212 7.297 5.030 4.697 1.00 15.00 N ATOM 692 CA SER B 212 7.621 6.156 5.556 1.00 15.00 C ATOM 693 C SER B 212 6.635 7.304 5.339 1.00 15.00 C ATOM 694 O SER B 212 5.772 7.555 6.182 1.00 15.00 O ATOM 695 CB SER B 212 9.056 6.620 5.298 1.00 15.00 C ATOM 696 OG SER B 212 9.979 5.555 5.476 1.00 15.00 O ATOM 0 H SER B 212 7.592 5.138 3.726 1.00 15.00 H new ATOM 0 HA SER B 212 7.541 5.835 6.594 1.00 15.00 H new ATOM 0 HB2 SER B 212 9.138 7.010 4.284 1.00 15.00 H new ATOM 0 HB3 SER B 212 9.304 7.437 5.975 1.00 15.00 H new ATOM 0 HG SER B 212 10.888 5.878 5.303 1.00 15.00 H new ATOM 702 N ARG B 213 6.746 7.981 4.202 1.00 15.00 N ATOM 703 CA ARG B 213 5.877 9.116 3.908 1.00 15.00 C ATOM 704 C ARG B 213 5.047 8.870 2.654 1.00 15.00 C ATOM 705 O ARG B 213 3.845 8.617 2.741 1.00 15.00 O ATOM 706 CB ARG B 213 6.691 10.407 3.751 1.00 15.00 C ATOM 707 CG ARG B 213 6.819 11.213 5.036 1.00 15.00 C ATOM 708 CD ARG B 213 7.723 10.539 6.054 1.00 15.00 C ATOM 709 NE ARG B 213 7.641 11.183 7.363 1.00 15.00 N ATOM 710 CZ ARG B 213 8.679 11.357 8.179 1.00 15.00 C ATOM 711 NH1 ARG B 213 9.902 11.021 7.799 1.00 15.00 N1+ ATOM 712 NH2 ARG B 213 8.492 11.892 9.376 1.00 15.00 N ATOM 0 H ARG B 213 7.425 7.766 3.472 1.00 15.00 H new ATOM 0 HA ARG B 213 5.198 9.230 4.753 1.00 15.00 H new ATOM 0 HB2 ARG B 213 7.688 10.155 3.390 1.00 15.00 H new ATOM 0 HB3 ARG B 213 6.224 11.029 2.988 1.00 15.00 H new ATOM 0 HG2 ARG B 213 7.212 12.203 4.803 1.00 15.00 H new ATOM 0 HG3 ARG B 213 5.830 11.357 5.471 1.00 15.00 H new ATOM 0 HD2 ARG B 213 7.446 9.489 6.147 1.00 15.00 H new ATOM 0 HD3 ARG B 213 8.753 10.566 5.699 1.00 15.00 H new ATOM 0 HE ARG B 213 6.730 11.521 7.672 1.00 15.00 H new ATOM 0 HH11 ARG B 213 10.057 10.624 6.872 1.00 15.00 H new ATOM 0 HH12 ARG B 213 10.689 11.159 8.433 1.00 15.00 H new ATOM 0 HH21 ARG B 213 7.555 12.169 9.670 1.00 15.00 H new ATOM 0 HH22 ARG B 213 9.285 12.027 10.004 1.00 15.00 H new ATOM 726 N TYR B 214 5.687 8.937 1.496 1.00 15.00 N ATOM 727 CA TYR B 214 4.988 8.770 0.228 1.00 15.00 C ATOM 728 C TYR B 214 5.076 7.321 -0.257 1.00 15.00 C ATOM 729 O TYR B 214 6.002 6.602 0.119 1.00 15.00 O ATOM 730 CB TYR B 214 5.583 9.703 -0.832 1.00 15.00 C ATOM 731 CG TYR B 214 5.337 11.171 -0.568 1.00 15.00 C ATOM 732 CD1 TYR B 214 4.103 11.745 -0.848 1.00 15.00 C ATOM 733 CD2 TYR B 214 6.335 11.982 -0.045 1.00 15.00 C ATOM 734 CE1 TYR B 214 3.871 13.087 -0.613 1.00 15.00 C ATOM 735 CE2 TYR B 214 6.111 13.323 0.191 1.00 15.00 C ATOM 736 CZ TYR B 214 4.879 13.871 -0.094 1.00 15.00 C ATOM 737 OH TYR B 214 4.655 15.209 0.142 1.00 15.00 O ATOM 0 H TYR B 214 6.689 9.106 1.407 1.00 15.00 H new ATOM 0 HA TYR B 214 3.939 9.023 0.385 1.00 15.00 H new ATOM 0 HB2 TYR B 214 6.658 9.530 -0.891 1.00 15.00 H new ATOM 0 HB3 TYR B 214 5.165 9.444 -1.805 1.00 15.00 H new ATOM 0 HD1 TYR B 214 3.312 11.133 -1.256 1.00 15.00 H new ATOM 0 HD2 TYR B 214 7.302 11.557 0.181 1.00 15.00 H new ATOM 0 HE1 TYR B 214 2.906 13.519 -0.835 1.00 15.00 H new ATOM 0 HE2 TYR B 214 6.898 13.941 0.597 1.00 15.00 H new ATOM 0 HH TYR B 214 5.467 15.617 0.509 1.00 15.00 H new ATOM 747 N PRO B 215 4.132 6.870 -1.112 1.00 15.00 N ATOM 748 CA PRO B 215 4.200 5.537 -1.715 1.00 15.00 C ATOM 749 C PRO B 215 5.333 5.445 -2.732 1.00 15.00 C ATOM 750 O PRO B 215 5.383 6.218 -3.696 1.00 15.00 O ATOM 751 CB PRO B 215 2.849 5.365 -2.425 1.00 15.00 C ATOM 752 CG PRO B 215 1.995 6.500 -1.968 1.00 15.00 C ATOM 753 CD PRO B 215 2.930 7.600 -1.550 1.00 15.00 C ATOM 0 HA PRO B 215 4.391 4.768 -0.967 1.00 15.00 H new ATOM 0 HB2 PRO B 215 2.973 5.382 -3.508 1.00 15.00 H new ATOM 0 HB3 PRO B 215 2.394 4.408 -2.171 1.00 15.00 H new ATOM 0 HG2 PRO B 215 1.336 6.835 -2.768 1.00 15.00 H new ATOM 0 HG3 PRO B 215 1.359 6.196 -1.137 1.00 15.00 H new ATOM 0 HD2 PRO B 215 3.149 8.278 -2.375 1.00 15.00 H new ATOM 0 HD3 PRO B 215 2.509 8.203 -0.745 1.00 15.00 H new ATOM 761 N MET B 216 6.244 4.511 -2.510 1.00 15.00 N ATOM 762 CA MET B 216 7.402 4.346 -3.371 1.00 15.00 C ATOM 763 C MET B 216 7.842 2.888 -3.373 1.00 15.00 C ATOM 764 O MET B 216 7.625 2.166 -2.397 1.00 15.00 O ATOM 765 CB MET B 216 8.538 5.267 -2.901 1.00 15.00 C ATOM 766 CG MET B 216 8.963 5.044 -1.457 1.00 15.00 C ATOM 767 SD MET B 216 10.195 3.741 -1.271 1.00 15.00 S ATOM 768 CE MET B 216 10.141 3.495 0.501 1.00 15.00 C ATOM 0 H MET B 216 6.202 3.851 -1.734 1.00 15.00 H new ATOM 0 HA MET B 216 7.139 4.624 -4.392 1.00 15.00 H new ATOM 0 HB2 MET B 216 9.402 5.120 -3.549 1.00 15.00 H new ATOM 0 HB3 MET B 216 8.223 6.304 -3.020 1.00 15.00 H new ATOM 0 HG2 MET B 216 9.365 5.974 -1.056 1.00 15.00 H new ATOM 0 HG3 MET B 216 8.085 4.793 -0.862 1.00 15.00 H new ATOM 0 HE1 MET B 216 10.850 2.716 0.782 1.00 15.00 H new ATOM 0 HE2 MET B 216 10.405 4.424 1.006 1.00 15.00 H new ATOM 0 HE3 MET B 216 9.136 3.195 0.796 1.00 15.00 H new ATOM 778 N ASP B 217 8.459 2.468 -4.466 1.00 15.00 N ATOM 779 CA ASP B 217 8.897 1.092 -4.632 1.00 15.00 C ATOM 780 C ASP B 217 10.228 1.061 -5.368 1.00 15.00 C ATOM 781 O ASP B 217 10.343 1.742 -6.411 1.00 15.00 O ATOM 782 CB ASP B 217 7.837 0.290 -5.397 1.00 15.00 C ATOM 783 CG ASP B 217 8.301 -1.103 -5.778 1.00 15.00 C ATOM 784 OD1 ASP B 217 8.204 -2.023 -4.940 1.00 15.00 O ATOM 785 OD2 ASP B 217 8.746 -1.288 -6.931 1.00 15.00 O1- ATOM 786 OXT ASP B 217 11.162 0.375 -4.902 1.00 15.00 O ATOM 0 H ASP B 217 8.670 3.070 -5.262 1.00 15.00 H new ATOM 0 HA ASP B 217 9.030 0.636 -3.651 1.00 15.00 H new ATOM 0 HB2 ASP B 217 6.938 0.212 -4.785 1.00 15.00 H new ATOM 0 HB3 ASP B 217 7.561 0.834 -6.300 1.00 15.00 H new