USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=15 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= 0.38 K(o=1.1,f=-4.6!) USER MOD Set 1.2: B 211 TYR OH : rot -101:sc= 0.714 USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD Single : A 375 LYS NZ :NH3+ -155:sc= -1.58! (180deg=-2.87!) USER MOD Single : A 378 LYS NZ :NH3+ 165:sc= 2.67 (180deg=1.47!) USER MOD Single : A 381 THR OG1 : rot 47:sc= 0.433 USER MOD Single : A 382 TYR OH : rot 180:sc= 0 USER MOD Single : A 383 TYR OH : rot 180:sc= 0 USER MOD Single : A 385 ASN : amide:sc= 0.408 K(o=0.41,f=-11!) USER MOD Single : A 387 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 388 ASN : amide:sc= -0.589 K(o=-0.59,f=-8.7!) USER MOD Single : A 390 THR OG1 : rot 180:sc= 0 USER MOD Single : A 391 THR OG1 : rot 44:sc= 0.105 USER MOD Single : A 392 THR OG1 : rot 180:sc= 0.381 USER MOD Single : A 394 THR OG1 : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot 180:sc= 0.00418 USER MOD Single : B 212 SER OG : rot 180:sc= 0.268 USER MOD Single : B 214 TYR OH : rot 180:sc= 0 USER MOD Single : B 216 MET CE :methyl -179:sc= 0 (180deg=-0.000415) USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 367 -12.746 1.663 -0.396 1.00 15.00 N ATOM 25 CA LEU A 367 -11.618 2.581 -0.351 1.00 15.00 C ATOM 26 C LEU A 367 -11.805 3.570 0.798 1.00 15.00 C ATOM 27 O LEU A 367 -12.717 4.399 0.772 1.00 15.00 O ATOM 28 CB LEU A 367 -11.478 3.326 -1.690 1.00 15.00 C ATOM 29 CG LEU A 367 -10.069 3.844 -2.026 1.00 15.00 C ATOM 30 CD1 LEU A 367 -10.004 4.304 -3.474 1.00 15.00 C ATOM 31 CD2 LEU A 367 -9.660 4.981 -1.099 1.00 15.00 C ATOM 0 HA LEU A 367 -10.703 2.013 -0.182 1.00 15.00 H new ATOM 0 HB2 LEU A 367 -11.799 2.659 -2.490 1.00 15.00 H new ATOM 0 HB3 LEU A 367 -12.164 4.173 -1.686 1.00 15.00 H new ATOM 0 HG LEU A 367 -9.370 3.020 -1.881 1.00 15.00 H new ATOM 0 HD11 LEU A 367 -9.001 4.668 -3.696 1.00 15.00 H new ATOM 0 HD12 LEU A 367 -10.241 3.468 -4.132 1.00 15.00 H new ATOM 0 HD13 LEU A 367 -10.724 5.107 -3.633 1.00 15.00 H new ATOM 0 HD21 LEU A 367 -8.660 5.324 -1.363 1.00 15.00 H new ATOM 0 HD22 LEU A 367 -10.365 5.806 -1.202 1.00 15.00 H new ATOM 0 HD23 LEU A 367 -9.662 4.628 -0.068 1.00 15.00 H new ATOM 43 N PRO A 368 -10.968 3.471 1.838 1.00 15.00 N ATOM 44 CA PRO A 368 -10.992 4.395 2.959 1.00 15.00 C ATOM 45 C PRO A 368 -10.076 5.597 2.735 1.00 15.00 C ATOM 46 O PRO A 368 -9.001 5.472 2.141 1.00 15.00 O ATOM 47 CB PRO A 368 -10.483 3.536 4.117 1.00 15.00 C ATOM 48 CG PRO A 368 -9.639 2.465 3.498 1.00 15.00 C ATOM 49 CD PRO A 368 -9.946 2.428 2.020 1.00 15.00 C ATOM 0 HA PRO A 368 -11.980 4.823 3.126 1.00 15.00 H new ATOM 0 HB2 PRO A 368 -9.902 4.133 4.819 1.00 15.00 H new ATOM 0 HB3 PRO A 368 -11.313 3.104 4.676 1.00 15.00 H new ATOM 0 HG2 PRO A 368 -8.581 2.670 3.663 1.00 15.00 H new ATOM 0 HG3 PRO A 368 -9.852 1.499 3.956 1.00 15.00 H new ATOM 0 HD2 PRO A 368 -9.057 2.633 1.423 1.00 15.00 H new ATOM 0 HD3 PRO A 368 -10.317 1.450 1.714 1.00 15.00 H new ATOM 57 N SER A 369 -10.488 6.752 3.240 1.00 15.00 N ATOM 58 CA SER A 369 -9.737 7.979 3.041 1.00 15.00 C ATOM 59 C SER A 369 -8.429 7.936 3.825 1.00 15.00 C ATOM 60 O SER A 369 -8.427 7.833 5.053 1.00 15.00 O ATOM 61 CB SER A 369 -10.579 9.175 3.483 1.00 15.00 C ATOM 62 OG SER A 369 -11.878 9.113 2.918 1.00 15.00 O ATOM 0 H SER A 369 -11.339 6.863 3.791 1.00 15.00 H new ATOM 0 HA SER A 369 -9.500 8.081 1.982 1.00 15.00 H new ATOM 0 HB2 SER A 369 -10.651 9.193 4.570 1.00 15.00 H new ATOM 0 HB3 SER A 369 -10.090 10.101 3.181 1.00 15.00 H new ATOM 0 HG SER A 369 -12.401 9.887 3.215 1.00 15.00 H new ATOM 68 N GLY A 370 -7.320 8.010 3.109 1.00 15.00 N ATOM 69 CA GLY A 370 -6.021 7.861 3.729 1.00 15.00 C ATOM 70 C GLY A 370 -5.254 6.693 3.144 1.00 15.00 C ATOM 71 O GLY A 370 -4.073 6.507 3.433 1.00 15.00 O ATOM 0 H GLY A 370 -7.296 8.172 2.102 1.00 15.00 H new ATOM 0 HA2 GLY A 370 -5.446 8.778 3.596 1.00 15.00 H new ATOM 0 HA3 GLY A 370 -6.144 7.715 4.802 1.00 15.00 H new ATOM 75 N TRP A 371 -5.934 5.891 2.337 1.00 15.00 N ATOM 76 CA TRP A 371 -5.298 4.796 1.620 1.00 15.00 C ATOM 77 C TRP A 371 -5.150 5.144 0.147 1.00 15.00 C ATOM 78 O TRP A 371 -6.094 5.631 -0.478 1.00 15.00 O ATOM 79 CB TRP A 371 -6.136 3.524 1.738 1.00 15.00 C ATOM 80 CG TRP A 371 -6.093 2.864 3.080 1.00 15.00 C ATOM 81 CD1 TRP A 371 -6.506 3.383 4.273 1.00 15.00 C ATOM 82 CD2 TRP A 371 -5.631 1.540 3.355 1.00 15.00 C ATOM 83 NE1 TRP A 371 -6.340 2.453 5.269 1.00 15.00 N ATOM 84 CE2 TRP A 371 -5.800 1.316 4.732 1.00 15.00 C ATOM 85 CE3 TRP A 371 -5.090 0.521 2.569 1.00 15.00 C ATOM 86 CZ2 TRP A 371 -5.452 0.113 5.339 1.00 15.00 C ATOM 87 CZ3 TRP A 371 -4.742 -0.671 3.173 1.00 15.00 C ATOM 88 CH2 TRP A 371 -4.925 -0.868 4.547 1.00 15.00 C ATOM 0 H TRP A 371 -6.935 5.980 2.162 1.00 15.00 H new ATOM 0 HA TRP A 371 -4.315 4.631 2.061 1.00 15.00 H new ATOM 0 HB2 TRP A 371 -7.172 3.766 1.501 1.00 15.00 H new ATOM 0 HB3 TRP A 371 -5.795 2.811 0.987 1.00 15.00 H new ATOM 0 HD1 TRP A 371 -6.904 4.377 4.413 1.00 15.00 H new ATOM 0 HE1 TRP A 371 -6.580 2.588 6.251 1.00 15.00 H new ATOM 0 HE3 TRP A 371 -4.946 0.662 1.508 1.00 15.00 H new ATOM 0 HZ2 TRP A 371 -5.593 -0.040 6.399 1.00 15.00 H new ATOM 0 HZ3 TRP A 371 -4.321 -1.466 2.575 1.00 15.00 H new ATOM 0 HH2 TRP A 371 -4.645 -1.813 4.989 1.00 15.00 H new ATOM 99 N GLU A 372 -3.978 4.892 -0.411 1.00 15.00 N ATOM 100 CA GLU A 372 -3.792 5.041 -1.843 1.00 15.00 C ATOM 101 C GLU A 372 -3.528 3.679 -2.468 1.00 15.00 C ATOM 102 O GLU A 372 -2.556 3.003 -2.121 1.00 15.00 O ATOM 103 CB GLU A 372 -2.654 6.008 -2.181 1.00 15.00 C ATOM 104 CG GLU A 372 -2.806 7.394 -1.584 1.00 15.00 C ATOM 105 CD GLU A 372 -1.624 8.278 -1.911 1.00 15.00 C ATOM 106 OE1 GLU A 372 -1.282 8.395 -3.108 1.00 15.00 O1- ATOM 107 OE2 GLU A 372 -1.020 8.846 -0.979 1.00 15.00 O ATOM 0 H GLU A 372 -3.150 4.587 0.100 1.00 15.00 H new ATOM 0 HA GLU A 372 -4.707 5.466 -2.255 1.00 15.00 H new ATOM 0 HB2 GLU A 372 -1.714 5.578 -1.834 1.00 15.00 H new ATOM 0 HB3 GLU A 372 -2.582 6.099 -3.265 1.00 15.00 H new ATOM 0 HG2 GLU A 372 -3.719 7.854 -1.961 1.00 15.00 H new ATOM 0 HG3 GLU A 372 -2.912 7.314 -0.502 1.00 15.00 H new ATOM 114 N GLU A 373 -4.401 3.273 -3.375 1.00 15.00 N ATOM 115 CA GLU A 373 -4.288 1.975 -4.023 1.00 15.00 C ATOM 116 C GLU A 373 -3.526 2.149 -5.314 1.00 15.00 C ATOM 117 O GLU A 373 -4.075 2.623 -6.307 1.00 15.00 O ATOM 118 CB GLU A 373 -5.669 1.420 -4.324 1.00 15.00 C ATOM 119 CG GLU A 373 -6.703 1.888 -3.331 1.00 15.00 C ATOM 120 CD GLU A 373 -8.090 1.376 -3.650 1.00 15.00 C ATOM 121 OE1 GLU A 373 -8.394 1.161 -4.843 1.00 15.00 O1- ATOM 122 OE2 GLU A 373 -8.871 1.145 -2.709 1.00 15.00 O ATOM 0 H GLU A 373 -5.201 3.827 -3.681 1.00 15.00 H new ATOM 0 HA GLU A 373 -3.766 1.280 -3.365 1.00 15.00 H new ATOM 0 HB2 GLU A 373 -5.969 1.723 -5.327 1.00 15.00 H new ATOM 0 HB3 GLU A 373 -5.630 0.331 -4.318 1.00 15.00 H new ATOM 0 HG2 GLU A 373 -6.418 1.557 -2.332 1.00 15.00 H new ATOM 0 HG3 GLU A 373 -6.717 2.978 -3.313 1.00 15.00 H new ATOM 129 N ARG A 374 -2.257 1.817 -5.302 1.00 15.00 N ATOM 130 CA ARG A 374 -1.400 2.212 -6.394 1.00 15.00 C ATOM 131 C ARG A 374 -0.592 1.042 -6.931 1.00 15.00 C ATOM 132 O ARG A 374 0.111 0.351 -6.190 1.00 15.00 O ATOM 133 CB ARG A 374 -0.513 3.359 -5.921 1.00 15.00 C ATOM 134 CG ARG A 374 -1.321 4.590 -5.517 1.00 15.00 C ATOM 135 CD ARG A 374 -0.454 5.634 -4.834 1.00 15.00 C ATOM 136 NE ARG A 374 0.678 6.043 -5.665 1.00 15.00 N ATOM 137 CZ ARG A 374 1.307 7.214 -5.547 1.00 15.00 C ATOM 138 NH1 ARG A 374 0.886 8.125 -4.673 1.00 15.00 N1+ ATOM 139 NH2 ARG A 374 2.350 7.485 -6.325 1.00 15.00 N ATOM 0 H ARG A 374 -1.801 1.284 -4.562 1.00 15.00 H new ATOM 0 HA ARG A 374 -2.009 2.554 -7.231 1.00 15.00 H new ATOM 0 HB2 ARG A 374 0.086 3.026 -5.073 1.00 15.00 H new ATOM 0 HB3 ARG A 374 0.182 3.629 -6.716 1.00 15.00 H new ATOM 0 HG2 ARG A 374 -1.786 5.026 -6.401 1.00 15.00 H new ATOM 0 HG3 ARG A 374 -2.127 4.292 -4.847 1.00 15.00 H new ATOM 0 HD2 ARG A 374 -1.061 6.507 -4.595 1.00 15.00 H new ATOM 0 HD3 ARG A 374 -0.084 5.235 -3.890 1.00 15.00 H new ATOM 0 HE ARG A 374 1.007 5.393 -6.379 1.00 15.00 H new ATOM 0 HH11 ARG A 374 0.075 7.931 -4.085 1.00 15.00 H new ATOM 0 HH12 ARG A 374 1.374 9.017 -4.591 1.00 15.00 H new ATOM 0 HH21 ARG A 374 2.667 6.799 -7.010 1.00 15.00 H new ATOM 0 HH22 ARG A 374 2.833 8.379 -6.237 1.00 15.00 H new ATOM 153 N LYS A 375 -0.721 0.826 -8.231 1.00 15.00 N ATOM 154 CA LYS A 375 -0.026 -0.250 -8.911 1.00 15.00 C ATOM 155 C LYS A 375 1.147 0.313 -9.704 1.00 15.00 C ATOM 156 O LYS A 375 0.968 1.160 -10.580 1.00 15.00 O ATOM 157 CB LYS A 375 -0.976 -1.013 -9.847 1.00 15.00 C ATOM 158 CG LYS A 375 -2.080 -1.793 -9.134 1.00 15.00 C ATOM 159 CD LYS A 375 -3.207 -0.901 -8.614 1.00 15.00 C ATOM 160 CE LYS A 375 -4.210 -0.526 -9.702 1.00 15.00 C ATOM 161 NZ LYS A 375 -3.633 0.363 -10.745 1.00 15.00 N1+ ATOM 0 H LYS A 375 -1.310 1.392 -8.841 1.00 15.00 H new ATOM 0 HA LYS A 375 0.346 -0.948 -8.161 1.00 15.00 H new ATOM 0 HB2 LYS A 375 -1.436 -0.303 -10.534 1.00 15.00 H new ATOM 0 HB3 LYS A 375 -0.391 -1.707 -10.451 1.00 15.00 H new ATOM 0 HG2 LYS A 375 -2.496 -2.531 -9.820 1.00 15.00 H new ATOM 0 HG3 LYS A 375 -1.646 -2.343 -8.299 1.00 15.00 H new ATOM 0 HD2 LYS A 375 -3.728 -1.415 -7.806 1.00 15.00 H new ATOM 0 HD3 LYS A 375 -2.780 0.008 -8.190 1.00 15.00 H new ATOM 0 HE2 LYS A 375 -4.583 -1.435 -10.174 1.00 15.00 H new ATOM 0 HE3 LYS A 375 -5.066 -0.031 -9.244 1.00 15.00 H new ATOM 0 HZ1 LYS A 375 -4.394 0.914 -11.191 1.00 15.00 H new ATOM 0 HZ2 LYS A 375 -2.947 1.011 -10.308 1.00 15.00 H new ATOM 0 HZ3 LYS A 375 -3.154 -0.213 -11.466 1.00 15.00 H new ATOM 175 N ASP A 376 2.337 -0.161 -9.390 1.00 15.00 N ATOM 176 CA ASP A 376 3.558 0.329 -10.022 1.00 15.00 C ATOM 177 C ASP A 376 3.876 -0.489 -11.274 1.00 15.00 C ATOM 178 O ASP A 376 3.577 -1.681 -11.329 1.00 15.00 O ATOM 179 CB ASP A 376 4.722 0.259 -9.038 1.00 15.00 C ATOM 180 CG ASP A 376 5.813 1.259 -9.363 1.00 15.00 C ATOM 181 OD1 ASP A 376 6.203 1.369 -10.539 1.00 15.00 O ATOM 182 OD2 ASP A 376 6.304 1.925 -8.435 1.00 15.00 O1- ATOM 0 H ASP A 376 2.490 -0.892 -8.695 1.00 15.00 H new ATOM 0 HA ASP A 376 3.406 1.368 -10.316 1.00 15.00 H new ATOM 0 HB2 ASP A 376 4.353 0.443 -8.029 1.00 15.00 H new ATOM 0 HB3 ASP A 376 5.141 -0.747 -9.046 1.00 15.00 H new ATOM 187 N ALA A 377 4.522 0.152 -12.247 1.00 15.00 N ATOM 188 CA ALA A 377 4.748 -0.424 -13.578 1.00 15.00 C ATOM 189 C ALA A 377 5.551 -1.728 -13.547 1.00 15.00 C ATOM 190 O ALA A 377 5.442 -2.542 -14.463 1.00 15.00 O ATOM 191 CB ALA A 377 5.450 0.589 -14.470 1.00 15.00 C ATOM 0 H ALA A 377 4.906 1.090 -12.137 1.00 15.00 H new ATOM 0 HA ALA A 377 3.765 -0.669 -13.981 1.00 15.00 H new ATOM 0 HB1 ALA A 377 5.614 0.154 -15.456 1.00 15.00 H new ATOM 0 HB2 ALA A 377 4.830 1.481 -14.566 1.00 15.00 H new ATOM 0 HB3 ALA A 377 6.409 0.859 -14.029 1.00 15.00 H new ATOM 197 N LYS A 378 6.353 -1.935 -12.503 1.00 15.00 N ATOM 198 CA LYS A 378 7.100 -3.192 -12.359 1.00 15.00 C ATOM 199 C LYS A 378 6.134 -4.339 -12.093 1.00 15.00 C ATOM 200 O LYS A 378 6.491 -5.513 -12.183 1.00 15.00 O ATOM 201 CB LYS A 378 8.123 -3.157 -11.220 1.00 15.00 C ATOM 202 CG LYS A 378 8.932 -1.880 -11.111 1.00 15.00 C ATOM 203 CD LYS A 378 8.248 -0.900 -10.181 1.00 15.00 C ATOM 204 CE LYS A 378 9.256 0.014 -9.497 1.00 15.00 C ATOM 205 NZ LYS A 378 8.679 0.682 -8.302 1.00 15.00 N1+ ATOM 0 H LYS A 378 6.504 -1.261 -11.752 1.00 15.00 H new ATOM 0 HA LYS A 378 7.641 -3.335 -13.294 1.00 15.00 H new ATOM 0 HB2 LYS A 378 7.598 -3.316 -10.278 1.00 15.00 H new ATOM 0 HB3 LYS A 378 8.811 -3.993 -11.346 1.00 15.00 H new ATOM 0 HG2 LYS A 378 9.932 -2.106 -10.740 1.00 15.00 H new ATOM 0 HG3 LYS A 378 9.051 -1.432 -12.098 1.00 15.00 H new ATOM 0 HD2 LYS A 378 7.534 -0.299 -10.744 1.00 15.00 H new ATOM 0 HD3 LYS A 378 7.681 -1.447 -9.428 1.00 15.00 H new ATOM 0 HE2 LYS A 378 10.130 -0.567 -9.201 1.00 15.00 H new ATOM 0 HE3 LYS A 378 9.599 0.769 -10.204 1.00 15.00 H new ATOM 0 HZ1 LYS A 378 9.445 1.086 -7.726 1.00 15.00 H new ATOM 0 HZ2 LYS A 378 8.037 1.442 -8.605 1.00 15.00 H new ATOM 0 HZ3 LYS A 378 8.151 -0.013 -7.737 1.00 15.00 H new ATOM 219 N GLY A 379 4.915 -3.976 -11.747 1.00 15.00 N ATOM 220 CA GLY A 379 3.949 -4.924 -11.265 1.00 15.00 C ATOM 221 C GLY A 379 4.015 -5.056 -9.765 1.00 15.00 C ATOM 222 O GLY A 379 4.263 -6.130 -9.222 1.00 15.00 O ATOM 0 H GLY A 379 4.573 -3.016 -11.794 1.00 15.00 H new ATOM 0 HA2 GLY A 379 2.948 -4.610 -11.561 1.00 15.00 H new ATOM 0 HA3 GLY A 379 4.128 -5.895 -11.726 1.00 15.00 H new ATOM 226 N ARG A 380 3.804 -3.932 -9.098 1.00 15.00 N ATOM 227 CA ARG A 380 3.799 -3.881 -7.649 1.00 15.00 C ATOM 228 C ARG A 380 2.455 -3.355 -7.175 1.00 15.00 C ATOM 229 O ARG A 380 2.142 -2.179 -7.362 1.00 15.00 O ATOM 230 CB ARG A 380 4.923 -2.973 -7.142 1.00 15.00 C ATOM 231 CG ARG A 380 6.283 -3.276 -7.754 1.00 15.00 C ATOM 232 CD ARG A 380 6.784 -4.656 -7.369 1.00 15.00 C ATOM 233 NE ARG A 380 7.163 -4.733 -5.960 1.00 15.00 N ATOM 234 CZ ARG A 380 7.323 -5.879 -5.300 1.00 15.00 C ATOM 235 NH1 ARG A 380 7.061 -7.034 -5.898 1.00 15.00 N1+ ATOM 236 NH2 ARG A 380 7.742 -5.871 -4.041 1.00 15.00 N ATOM 0 H ARG A 380 3.632 -3.033 -9.547 1.00 15.00 H new ATOM 0 HA ARG A 380 3.962 -4.884 -7.254 1.00 15.00 H new ATOM 0 HB2 ARG A 380 4.663 -1.936 -7.354 1.00 15.00 H new ATOM 0 HB3 ARG A 380 4.993 -3.069 -6.058 1.00 15.00 H new ATOM 0 HG2 ARG A 380 6.216 -3.204 -8.840 1.00 15.00 H new ATOM 0 HG3 ARG A 380 7.003 -2.525 -7.428 1.00 15.00 H new ATOM 0 HD2 ARG A 380 6.008 -5.393 -7.575 1.00 15.00 H new ATOM 0 HD3 ARG A 380 7.642 -4.915 -7.989 1.00 15.00 H new ATOM 0 HE ARG A 380 7.313 -3.861 -5.453 1.00 15.00 H new ATOM 0 HH11 ARG A 380 6.736 -7.046 -6.865 1.00 15.00 H new ATOM 0 HH12 ARG A 380 7.184 -7.910 -5.391 1.00 15.00 H new ATOM 0 HH21 ARG A 380 7.943 -4.986 -3.576 1.00 15.00 H new ATOM 0 HH22 ARG A 380 7.863 -6.750 -3.538 1.00 15.00 H new ATOM 250 N THR A 381 1.644 -4.233 -6.613 1.00 15.00 N ATOM 251 CA THR A 381 0.324 -3.858 -6.140 1.00 15.00 C ATOM 252 C THR A 381 0.324 -3.669 -4.627 1.00 15.00 C ATOM 253 O THR A 381 0.188 -4.633 -3.876 1.00 15.00 O ATOM 254 CB THR A 381 -0.713 -4.930 -6.523 1.00 15.00 C ATOM 255 OG1 THR A 381 -0.244 -6.223 -6.120 1.00 15.00 O ATOM 256 CG2 THR A 381 -0.969 -4.930 -8.022 1.00 15.00 C ATOM 0 H THR A 381 1.878 -5.216 -6.473 1.00 15.00 H new ATOM 0 HA THR A 381 0.056 -2.914 -6.615 1.00 15.00 H new ATOM 0 HB THR A 381 -1.647 -4.699 -6.011 1.00 15.00 H new ATOM 0 HG1 THR A 381 0.086 -6.179 -5.198 1.00 15.00 H new ATOM 0 HG21 THR A 381 -1.705 -5.696 -8.265 1.00 15.00 H new ATOM 0 HG22 THR A 381 -1.347 -3.954 -8.327 1.00 15.00 H new ATOM 0 HG23 THR A 381 -0.039 -5.140 -8.550 1.00 15.00 H new ATOM 264 N TYR A 382 0.495 -2.437 -4.178 1.00 15.00 N ATOM 265 CA TYR A 382 0.562 -2.178 -2.752 1.00 15.00 C ATOM 266 C TYR A 382 -0.536 -1.226 -2.294 1.00 15.00 C ATOM 267 O TYR A 382 -0.736 -0.149 -2.863 1.00 15.00 O ATOM 268 CB TYR A 382 1.951 -1.653 -2.351 1.00 15.00 C ATOM 269 CG TYR A 382 2.524 -0.565 -3.243 1.00 15.00 C ATOM 270 CD1 TYR A 382 2.128 0.761 -3.110 1.00 15.00 C ATOM 271 CD2 TYR A 382 3.479 -0.866 -4.208 1.00 15.00 C ATOM 272 CE1 TYR A 382 2.663 1.752 -3.914 1.00 15.00 C ATOM 273 CE2 TYR A 382 4.019 0.120 -5.012 1.00 15.00 C ATOM 274 CZ TYR A 382 3.609 1.426 -4.862 1.00 15.00 C ATOM 275 OH TYR A 382 4.146 2.411 -5.662 1.00 15.00 O ATOM 0 H TYR A 382 0.589 -1.612 -4.771 1.00 15.00 H new ATOM 0 HA TYR A 382 0.398 -3.128 -2.244 1.00 15.00 H new ATOM 0 HB2 TYR A 382 1.895 -1.270 -1.332 1.00 15.00 H new ATOM 0 HB3 TYR A 382 2.647 -2.492 -2.339 1.00 15.00 H new ATOM 0 HD1 TYR A 382 1.390 1.022 -2.366 1.00 15.00 H new ATOM 0 HD2 TYR A 382 3.804 -1.888 -4.331 1.00 15.00 H new ATOM 0 HE1 TYR A 382 2.341 2.776 -3.799 1.00 15.00 H new ATOM 0 HE2 TYR A 382 4.760 -0.133 -5.756 1.00 15.00 H new ATOM 0 HH TYR A 382 4.799 2.014 -6.276 1.00 15.00 H new ATOM 285 N TYR A 383 -1.261 -1.651 -1.269 1.00 15.00 N ATOM 286 CA TYR A 383 -2.231 -0.800 -0.606 1.00 15.00 C ATOM 287 C TYR A 383 -1.560 -0.152 0.595 1.00 15.00 C ATOM 288 O TYR A 383 -1.105 -0.849 1.504 1.00 15.00 O ATOM 289 CB TYR A 383 -3.443 -1.613 -0.140 1.00 15.00 C ATOM 290 CG TYR A 383 -4.141 -2.391 -1.236 1.00 15.00 C ATOM 291 CD1 TYR A 383 -3.678 -3.641 -1.623 1.00 15.00 C ATOM 292 CD2 TYR A 383 -5.272 -1.886 -1.865 1.00 15.00 C ATOM 293 CE1 TYR A 383 -4.317 -4.366 -2.609 1.00 15.00 C ATOM 294 CE2 TYR A 383 -5.921 -2.608 -2.850 1.00 15.00 C ATOM 295 CZ TYR A 383 -5.438 -3.845 -3.220 1.00 15.00 C ATOM 296 OH TYR A 383 -6.086 -4.568 -4.197 1.00 15.00 O ATOM 0 H TYR A 383 -1.192 -2.590 -0.877 1.00 15.00 H new ATOM 0 HA TYR A 383 -2.581 -0.041 -1.306 1.00 15.00 H new ATOM 0 HB2 TYR A 383 -3.120 -2.310 0.633 1.00 15.00 H new ATOM 0 HB3 TYR A 383 -4.162 -0.936 0.321 1.00 15.00 H new ATOM 0 HD1 TYR A 383 -2.802 -4.054 -1.144 1.00 15.00 H new ATOM 0 HD2 TYR A 383 -5.650 -0.915 -1.581 1.00 15.00 H new ATOM 0 HE1 TYR A 383 -3.941 -5.336 -2.900 1.00 15.00 H new ATOM 0 HE2 TYR A 383 -6.802 -2.205 -3.327 1.00 15.00 H new ATOM 0 HH TYR A 383 -6.857 -4.059 -4.524 1.00 15.00 H new ATOM 306 N VAL A 384 -1.470 1.166 0.592 1.00 15.00 N ATOM 307 CA VAL A 384 -0.757 1.869 1.647 1.00 15.00 C ATOM 308 C VAL A 384 -1.699 2.676 2.534 1.00 15.00 C ATOM 309 O VAL A 384 -2.616 3.342 2.051 1.00 15.00 O ATOM 310 CB VAL A 384 0.337 2.790 1.078 1.00 15.00 C ATOM 311 CG1 VAL A 384 1.457 1.975 0.452 1.00 15.00 C ATOM 312 CG2 VAL A 384 -0.243 3.750 0.065 1.00 15.00 C ATOM 0 H VAL A 384 -1.878 1.769 -0.123 1.00 15.00 H new ATOM 0 HA VAL A 384 -0.284 1.101 2.259 1.00 15.00 H new ATOM 0 HB VAL A 384 0.752 3.369 1.903 1.00 15.00 H new ATOM 0 HG11 VAL A 384 2.219 2.647 0.057 1.00 15.00 H new ATOM 0 HG12 VAL A 384 1.902 1.327 1.207 1.00 15.00 H new ATOM 0 HG13 VAL A 384 1.055 1.366 -0.358 1.00 15.00 H new ATOM 0 HG21 VAL A 384 0.548 4.391 -0.324 1.00 15.00 H new ATOM 0 HG22 VAL A 384 -0.690 3.188 -0.755 1.00 15.00 H new ATOM 0 HG23 VAL A 384 -1.006 4.365 0.542 1.00 15.00 H new ATOM 322 N ASN A 385 -1.456 2.595 3.834 1.00 15.00 N ATOM 323 CA ASN A 385 -2.253 3.291 4.831 1.00 15.00 C ATOM 324 C ASN A 385 -1.466 4.465 5.402 1.00 15.00 C ATOM 325 O ASN A 385 -0.404 4.265 6.007 1.00 15.00 O ATOM 326 CB ASN A 385 -2.607 2.332 5.973 1.00 15.00 C ATOM 327 CG ASN A 385 -3.655 2.889 6.919 1.00 15.00 C ATOM 328 OD1 ASN A 385 -3.903 4.089 6.957 1.00 15.00 O ATOM 329 ND2 ASN A 385 -4.255 2.018 7.717 1.00 15.00 N ATOM 0 H ASN A 385 -0.696 2.041 4.228 1.00 15.00 H new ATOM 0 HA ASN A 385 -3.164 3.656 4.357 1.00 15.00 H new ATOM 0 HB2 ASN A 385 -2.969 1.394 5.552 1.00 15.00 H new ATOM 0 HB3 ASN A 385 -1.704 2.101 6.537 1.00 15.00 H new ATOM 0 HD21 ASN A 385 -4.949 2.339 8.392 1.00 15.00 H new ATOM 0 HD22 ASN A 385 -4.023 1.027 7.656 1.00 15.00 H new ATOM 336 N HIS A 386 -1.993 5.675 5.219 1.00 15.00 N ATOM 337 CA HIS A 386 -1.368 6.893 5.750 1.00 15.00 C ATOM 338 C HIS A 386 -1.588 7.037 7.257 1.00 15.00 C ATOM 339 O HIS A 386 -0.924 7.842 7.907 1.00 15.00 O ATOM 340 CB HIS A 386 -1.929 8.149 5.067 1.00 15.00 C ATOM 341 CG HIS A 386 -1.320 8.484 3.737 1.00 15.00 C ATOM 342 ND1 HIS A 386 -0.270 9.364 3.600 1.00 15.00 N ATOM 343 CD2 HIS A 386 -1.649 8.098 2.481 1.00 15.00 C ATOM 344 CE1 HIS A 386 0.019 9.509 2.321 1.00 15.00 C ATOM 345 NE2 HIS A 386 -0.803 8.751 1.621 1.00 15.00 N ATOM 0 H HIS A 386 -2.857 5.842 4.704 1.00 15.00 H new ATOM 0 HA HIS A 386 -0.301 6.799 5.546 1.00 15.00 H new ATOM 0 HB2 HIS A 386 -3.003 8.021 4.934 1.00 15.00 H new ATOM 0 HB3 HIS A 386 -1.790 8.999 5.736 1.00 15.00 H new ATOM 0 HD2 HIS A 386 -2.431 7.405 2.208 1.00 15.00 H new ATOM 0 HE1 HIS A 386 0.796 10.141 1.916 1.00 15.00 H new ATOM 0 HE2 HIS A 386 -0.809 8.664 0.605 1.00 15.00 H new ATOM 354 N ASN A 387 -2.539 6.284 7.802 1.00 15.00 N ATOM 355 CA ASN A 387 -2.921 6.427 9.208 1.00 15.00 C ATOM 356 C ASN A 387 -1.782 6.020 10.143 1.00 15.00 C ATOM 357 O ASN A 387 -1.209 6.857 10.841 1.00 15.00 O ATOM 358 CB ASN A 387 -4.180 5.602 9.513 1.00 15.00 C ATOM 359 CG ASN A 387 -4.651 5.743 10.952 1.00 15.00 C ATOM 360 OD1 ASN A 387 -4.464 6.783 11.583 1.00 15.00 O ATOM 361 ND2 ASN A 387 -5.276 4.699 11.479 1.00 15.00 N ATOM 0 H ASN A 387 -3.060 5.569 7.294 1.00 15.00 H new ATOM 0 HA ASN A 387 -3.139 7.480 9.384 1.00 15.00 H new ATOM 0 HB2 ASN A 387 -4.982 5.912 8.843 1.00 15.00 H new ATOM 0 HB3 ASN A 387 -3.978 4.551 9.304 1.00 15.00 H new ATOM 0 HD21 ASN A 387 -5.620 4.741 12.438 1.00 15.00 H new ATOM 0 HD22 ASN A 387 -5.413 3.853 10.925 1.00 15.00 H new ATOM 368 N ASN A 388 -1.441 4.740 10.135 1.00 15.00 N ATOM 369 CA ASN A 388 -0.431 4.208 11.041 1.00 15.00 C ATOM 370 C ASN A 388 0.893 3.991 10.319 1.00 15.00 C ATOM 371 O ASN A 388 1.920 3.767 10.959 1.00 15.00 O ATOM 372 CB ASN A 388 -0.905 2.904 11.697 1.00 15.00 C ATOM 373 CG ASN A 388 -1.102 1.766 10.710 1.00 15.00 C ATOM 374 OD1 ASN A 388 -1.434 1.982 9.542 1.00 15.00 O ATOM 375 ND2 ASN A 388 -0.899 0.544 11.179 1.00 15.00 N ATOM 0 H ASN A 388 -1.850 4.047 9.509 1.00 15.00 H new ATOM 0 HA ASN A 388 -0.275 4.946 11.828 1.00 15.00 H new ATOM 0 HB2 ASN A 388 -0.178 2.600 12.450 1.00 15.00 H new ATOM 0 HB3 ASN A 388 -1.844 3.089 12.218 1.00 15.00 H new ATOM 0 HD21 ASN A 388 -1.017 -0.263 10.567 1.00 15.00 H new ATOM 0 HD22 ASN A 388 -0.625 0.410 12.152 1.00 15.00 H new ATOM 382 N ARG A 389 0.837 4.016 8.981 1.00 15.00 N ATOM 383 CA ARG A 389 2.003 3.797 8.114 1.00 15.00 C ATOM 384 C ARG A 389 2.280 2.312 7.934 1.00 15.00 C ATOM 385 O ARG A 389 3.234 1.771 8.497 1.00 15.00 O ATOM 386 CB ARG A 389 3.268 4.511 8.609 1.00 15.00 C ATOM 387 CG ARG A 389 3.138 6.020 8.710 1.00 15.00 C ATOM 388 CD ARG A 389 4.407 6.636 9.270 1.00 15.00 C ATOM 389 NE ARG A 389 4.769 6.058 10.565 1.00 15.00 N ATOM 390 CZ ARG A 389 6.005 6.048 11.064 1.00 15.00 C ATOM 391 NH1 ARG A 389 7.003 6.624 10.406 1.00 15.00 N1+ ATOM 392 NH2 ARG A 389 6.233 5.472 12.235 1.00 15.00 N ATOM 0 H ARG A 389 -0.026 4.190 8.465 1.00 15.00 H new ATOM 0 HA ARG A 389 1.745 4.236 7.150 1.00 15.00 H new ATOM 0 HB2 ARG A 389 3.534 4.115 9.589 1.00 15.00 H new ATOM 0 HB3 ARG A 389 4.091 4.274 7.935 1.00 15.00 H new ATOM 0 HG2 ARG A 389 2.930 6.438 7.725 1.00 15.00 H new ATOM 0 HG3 ARG A 389 2.293 6.274 9.349 1.00 15.00 H new ATOM 0 HD2 ARG A 389 5.225 6.487 8.565 1.00 15.00 H new ATOM 0 HD3 ARG A 389 4.271 7.712 9.378 1.00 15.00 H new ATOM 0 HE ARG A 389 4.027 5.635 11.122 1.00 15.00 H new ATOM 0 HH11 ARG A 389 6.828 7.080 9.510 1.00 15.00 H new ATOM 0 HH12 ARG A 389 7.945 6.611 10.796 1.00 15.00 H new ATOM 0 HH21 ARG A 389 5.465 5.040 12.749 1.00 15.00 H new ATOM 0 HH22 ARG A 389 7.176 5.461 12.623 1.00 15.00 H new ATOM 406 N THR A 390 1.400 1.647 7.204 1.00 15.00 N ATOM 407 CA THR A 390 1.582 0.236 6.886 1.00 15.00 C ATOM 408 C THR A 390 1.057 -0.040 5.486 1.00 15.00 C ATOM 409 O THR A 390 0.157 0.647 5.010 1.00 15.00 O ATOM 410 CB THR A 390 0.885 -0.705 7.904 1.00 15.00 C ATOM 411 OG1 THR A 390 1.302 -2.062 7.686 1.00 15.00 O ATOM 412 CG2 THR A 390 -0.630 -0.628 7.792 1.00 15.00 C ATOM 0 H THR A 390 0.551 2.060 6.819 1.00 15.00 H new ATOM 0 HA THR A 390 2.650 0.027 6.940 1.00 15.00 H new ATOM 0 HB THR A 390 1.176 -0.379 8.903 1.00 15.00 H new ATOM 0 HG1 THR A 390 0.859 -2.649 8.334 1.00 15.00 H new ATOM 0 HG21 THR A 390 -1.083 -1.300 8.520 1.00 15.00 H new ATOM 0 HG22 THR A 390 -0.958 0.393 7.988 1.00 15.00 H new ATOM 0 HG23 THR A 390 -0.936 -0.921 6.788 1.00 15.00 H new ATOM 420 N THR A 391 1.640 -1.011 4.815 1.00 15.00 N ATOM 421 CA THR A 391 1.213 -1.364 3.477 1.00 15.00 C ATOM 422 C THR A 391 1.062 -2.879 3.350 1.00 15.00 C ATOM 423 O THR A 391 1.863 -3.639 3.893 1.00 15.00 O ATOM 424 CB THR A 391 2.188 -0.805 2.418 1.00 15.00 C ATOM 425 OG1 THR A 391 1.876 -1.326 1.122 1.00 15.00 O ATOM 426 CG2 THR A 391 3.635 -1.114 2.779 1.00 15.00 C ATOM 0 H THR A 391 2.413 -1.571 5.175 1.00 15.00 H new ATOM 0 HA THR A 391 0.239 -0.910 3.295 1.00 15.00 H new ATOM 0 HB THR A 391 2.071 0.278 2.398 1.00 15.00 H new ATOM 0 HG1 THR A 391 0.906 -1.302 0.985 1.00 15.00 H new ATOM 0 HG21 THR A 391 4.296 -0.707 2.014 1.00 15.00 H new ATOM 0 HG22 THR A 391 3.874 -0.663 3.742 1.00 15.00 H new ATOM 0 HG23 THR A 391 3.772 -2.194 2.840 1.00 15.00 H new ATOM 434 N THR A 392 0.019 -3.311 2.651 1.00 15.00 N ATOM 435 CA THR A 392 -0.326 -4.720 2.574 1.00 15.00 C ATOM 436 C THR A 392 -0.672 -5.119 1.142 1.00 15.00 C ATOM 437 O THR A 392 -1.127 -4.288 0.348 1.00 15.00 O ATOM 438 CB THR A 392 -1.512 -5.055 3.511 1.00 15.00 C ATOM 439 OG1 THR A 392 -1.852 -6.444 3.413 1.00 15.00 O ATOM 440 CG2 THR A 392 -2.731 -4.207 3.174 1.00 15.00 C ATOM 0 H THR A 392 -0.605 -2.698 2.127 1.00 15.00 H new ATOM 0 HA THR A 392 0.546 -5.288 2.897 1.00 15.00 H new ATOM 0 HB THR A 392 -1.202 -4.832 4.532 1.00 15.00 H new ATOM 0 HG1 THR A 392 -2.602 -6.640 4.012 1.00 15.00 H new ATOM 0 HG21 THR A 392 -3.549 -4.463 3.847 1.00 15.00 H new ATOM 0 HG22 THR A 392 -2.483 -3.152 3.288 1.00 15.00 H new ATOM 0 HG23 THR A 392 -3.034 -4.399 2.145 1.00 15.00 H new ATOM 448 N TRP A 393 -0.411 -6.379 0.803 1.00 15.00 N ATOM 449 CA TRP A 393 -0.778 -6.913 -0.501 1.00 15.00 C ATOM 450 C TRP A 393 -2.261 -7.283 -0.519 1.00 15.00 C ATOM 451 O TRP A 393 -2.831 -7.567 -1.572 1.00 15.00 O ATOM 452 CB TRP A 393 0.043 -8.165 -0.841 1.00 15.00 C ATOM 453 CG TRP A 393 1.524 -8.012 -0.661 1.00 15.00 C ATOM 454 CD1 TRP A 393 2.285 -8.566 0.327 1.00 15.00 C ATOM 455 CD2 TRP A 393 2.424 -7.266 -1.490 1.00 15.00 C ATOM 456 NE1 TRP A 393 3.598 -8.217 0.160 1.00 15.00 N ATOM 457 CE2 TRP A 393 3.709 -7.416 -0.942 1.00 15.00 C ATOM 458 CE3 TRP A 393 2.270 -6.488 -2.639 1.00 15.00 C ATOM 459 CZ2 TRP A 393 4.833 -6.819 -1.498 1.00 15.00 C ATOM 460 CZ3 TRP A 393 3.388 -5.892 -3.192 1.00 15.00 C ATOM 461 CH2 TRP A 393 4.656 -6.060 -2.621 1.00 15.00 C ATOM 0 H TRP A 393 0.054 -7.048 1.416 1.00 15.00 H new ATOM 0 HA TRP A 393 -0.573 -6.140 -1.242 1.00 15.00 H new ATOM 0 HB2 TRP A 393 -0.302 -8.989 -0.217 1.00 15.00 H new ATOM 0 HB3 TRP A 393 -0.157 -8.444 -1.876 1.00 15.00 H new ATOM 0 HD1 TRP A 393 1.907 -9.189 1.124 1.00 15.00 H new ATOM 0 HE1 TRP A 393 4.369 -8.508 0.761 1.00 15.00 H new ATOM 0 HE3 TRP A 393 1.296 -6.354 -3.087 1.00 15.00 H new ATOM 0 HZ2 TRP A 393 5.811 -6.950 -1.059 1.00 15.00 H new ATOM 0 HZ3 TRP A 393 3.282 -5.286 -4.080 1.00 15.00 H new ATOM 0 HH2 TRP A 393 5.510 -5.581 -3.077 1.00 15.00 H new ATOM 472 N THR A 394 -2.868 -7.304 0.662 1.00 15.00 N ATOM 473 CA THR A 394 -4.248 -7.737 0.816 1.00 15.00 C ATOM 474 C THR A 394 -5.223 -6.582 0.581 1.00 15.00 C ATOM 475 O THR A 394 -4.958 -5.443 0.964 1.00 15.00 O ATOM 476 CB THR A 394 -4.466 -8.334 2.222 1.00 15.00 C ATOM 477 OG1 THR A 394 -3.511 -9.382 2.458 1.00 15.00 O ATOM 478 CG2 THR A 394 -5.871 -8.892 2.377 1.00 15.00 C ATOM 0 H THR A 394 -2.419 -7.023 1.534 1.00 15.00 H new ATOM 0 HA THR A 394 -4.444 -8.503 0.066 1.00 15.00 H new ATOM 0 HB THR A 394 -4.332 -7.534 2.950 1.00 15.00 H new ATOM 0 HG1 THR A 394 -3.652 -9.757 3.352 1.00 15.00 H new ATOM 0 HG21 THR A 394 -5.990 -9.305 3.379 1.00 15.00 H new ATOM 0 HG22 THR A 394 -6.598 -8.095 2.224 1.00 15.00 H new ATOM 0 HG23 THR A 394 -6.034 -9.678 1.639 1.00 15.00 H new ATOM 486 N ARG A 395 -6.344 -6.889 -0.063 1.00 15.00 N ATOM 487 CA ARG A 395 -7.373 -5.899 -0.335 1.00 15.00 C ATOM 488 C ARG A 395 -8.111 -5.513 0.950 1.00 15.00 C ATOM 489 O ARG A 395 -8.728 -6.359 1.601 1.00 15.00 O ATOM 490 CB ARG A 395 -8.370 -6.439 -1.372 1.00 15.00 C ATOM 491 CG ARG A 395 -9.516 -5.482 -1.665 1.00 15.00 C ATOM 492 CD ARG A 395 -8.999 -4.156 -2.190 1.00 15.00 C ATOM 493 NE ARG A 395 -9.702 -3.025 -1.593 1.00 15.00 N ATOM 494 CZ ARG A 395 -9.587 -1.780 -2.031 1.00 15.00 C ATOM 495 NH1 ARG A 395 -8.949 -1.534 -3.164 1.00 15.00 N1+ ATOM 496 NH2 ARG A 395 -10.125 -0.777 -1.358 1.00 15.00 N ATOM 0 H ARG A 395 -6.561 -7.824 -0.408 1.00 15.00 H new ATOM 0 HA ARG A 395 -6.890 -5.008 -0.736 1.00 15.00 H new ATOM 0 HB2 ARG A 395 -7.838 -6.652 -2.299 1.00 15.00 H new ATOM 0 HB3 ARG A 395 -8.778 -7.384 -1.014 1.00 15.00 H new ATOM 0 HG2 ARG A 395 -10.189 -5.929 -2.397 1.00 15.00 H new ATOM 0 HG3 ARG A 395 -10.096 -5.316 -0.757 1.00 15.00 H new ATOM 0 HD2 ARG A 395 -7.933 -4.073 -1.980 1.00 15.00 H new ATOM 0 HD3 ARG A 395 -9.114 -4.124 -3.273 1.00 15.00 H new ATOM 0 HE ARG A 395 -10.314 -3.202 -0.797 1.00 15.00 H new ATOM 0 HH11 ARG A 395 -8.546 -2.303 -3.700 1.00 15.00 H new ATOM 0 HH12 ARG A 395 -8.860 -0.576 -3.502 1.00 15.00 H new ATOM 0 HH21 ARG A 395 -10.634 -0.958 -0.493 1.00 15.00 H new ATOM 0 HH22 ARG A 395 -10.031 0.178 -1.704 1.00 15.00 H new ATOM 510 N PRO A 396 -8.032 -4.234 1.344 1.00 15.00 N ATOM 511 CA PRO A 396 -8.773 -3.715 2.492 1.00 15.00 C ATOM 512 C PRO A 396 -10.236 -3.449 2.154 1.00 15.00 C ATOM 513 O PRO A 396 -10.548 -2.786 1.161 1.00 15.00 O ATOM 514 CB PRO A 396 -8.050 -2.408 2.815 1.00 15.00 C ATOM 515 CG PRO A 396 -7.480 -1.955 1.516 1.00 15.00 C ATOM 516 CD PRO A 396 -7.194 -3.196 0.714 1.00 15.00 C ATOM 0 HA PRO A 396 -8.795 -4.420 3.323 1.00 15.00 H new ATOM 0 HB2 PRO A 396 -8.737 -1.667 3.225 1.00 15.00 H new ATOM 0 HB3 PRO A 396 -7.267 -2.562 3.558 1.00 15.00 H new ATOM 0 HG2 PRO A 396 -8.182 -1.307 0.990 1.00 15.00 H new ATOM 0 HG3 PRO A 396 -6.569 -1.377 1.673 1.00 15.00 H new ATOM 0 HD2 PRO A 396 -7.451 -3.060 -0.336 1.00 15.00 H new ATOM 0 HD3 PRO A 396 -6.137 -3.460 0.752 1.00 15.00 H new ATOM 588 N GLU B 205 4.298 -12.479 -1.931 1.00 15.00 N ATOM 589 CA GLU B 205 5.371 -11.500 -1.955 1.00 15.00 C ATOM 590 C GLU B 205 5.792 -11.101 -0.551 1.00 15.00 C ATOM 591 O GLU B 205 4.960 -10.980 0.352 1.00 15.00 O ATOM 592 CB GLU B 205 4.930 -10.263 -2.733 1.00 15.00 C ATOM 593 CG GLU B 205 5.219 -10.353 -4.218 1.00 15.00 C ATOM 594 CD GLU B 205 6.707 -10.364 -4.504 1.00 15.00 C ATOM 595 OE1 GLU B 205 7.302 -9.270 -4.596 1.00 15.00 O1- ATOM 596 OE2 GLU B 205 7.286 -11.462 -4.630 1.00 15.00 O ATOM 0 HA GLU B 205 6.229 -11.957 -2.448 1.00 15.00 H new ATOM 0 HB2 GLU B 205 3.860 -10.113 -2.587 1.00 15.00 H new ATOM 0 HB3 GLU B 205 5.434 -9.387 -2.325 1.00 15.00 H new ATOM 0 HG2 GLU B 205 4.765 -11.258 -4.622 1.00 15.00 H new ATOM 0 HG3 GLU B 205 4.757 -9.509 -4.730 1.00 15.00 H new ATOM 603 N SER B 206 7.090 -10.890 -0.384 1.00 15.00 N ATOM 604 CA SER B 206 7.643 -10.377 0.860 1.00 15.00 C ATOM 605 C SER B 206 7.002 -9.029 1.192 1.00 15.00 C ATOM 606 O SER B 206 6.650 -8.281 0.284 1.00 15.00 O ATOM 607 CB SER B 206 9.157 -10.223 0.709 1.00 15.00 C ATOM 608 OG SER B 206 9.732 -11.411 0.185 1.00 15.00 O ATOM 0 H SER B 206 7.788 -11.069 -1.106 1.00 15.00 H new ATOM 0 HA SER B 206 7.433 -11.072 1.673 1.00 15.00 H new ATOM 0 HB2 SER B 206 9.378 -9.384 0.049 1.00 15.00 H new ATOM 0 HB3 SER B 206 9.603 -9.993 1.677 1.00 15.00 H new ATOM 0 HG SER B 206 10.701 -11.293 0.094 1.00 15.00 H new ATOM 614 N PRO B 207 6.862 -8.697 2.489 1.00 15.00 N ATOM 615 CA PRO B 207 6.189 -7.465 2.930 1.00 15.00 C ATOM 616 C PRO B 207 6.686 -6.226 2.185 1.00 15.00 C ATOM 617 O PRO B 207 7.897 -6.028 2.054 1.00 15.00 O ATOM 618 CB PRO B 207 6.558 -7.382 4.408 1.00 15.00 C ATOM 619 CG PRO B 207 6.742 -8.798 4.818 1.00 15.00 C ATOM 620 CD PRO B 207 7.338 -9.498 3.631 1.00 15.00 C ATOM 0 HA PRO B 207 5.116 -7.494 2.740 1.00 15.00 H new ATOM 0 HB2 PRO B 207 7.469 -6.802 4.559 1.00 15.00 H new ATOM 0 HB3 PRO B 207 5.772 -6.898 4.988 1.00 15.00 H new ATOM 0 HG2 PRO B 207 7.399 -8.871 5.685 1.00 15.00 H new ATOM 0 HG3 PRO B 207 5.791 -9.249 5.100 1.00 15.00 H new ATOM 0 HD2 PRO B 207 8.427 -9.519 3.681 1.00 15.00 H new ATOM 0 HD3 PRO B 207 7.002 -10.533 3.564 1.00 15.00 H new ATOM 628 N PRO B 208 5.751 -5.385 1.687 1.00 15.00 N ATOM 629 CA PRO B 208 6.077 -4.219 0.848 1.00 15.00 C ATOM 630 C PRO B 208 7.167 -3.323 1.423 1.00 15.00 C ATOM 631 O PRO B 208 7.385 -3.281 2.639 1.00 15.00 O ATOM 632 CB PRO B 208 4.761 -3.452 0.786 1.00 15.00 C ATOM 633 CG PRO B 208 3.719 -4.488 0.944 1.00 15.00 C ATOM 634 CD PRO B 208 4.289 -5.499 1.900 1.00 15.00 C ATOM 0 HA PRO B 208 6.470 -4.538 -0.117 1.00 15.00 H new ATOM 0 HB2 PRO B 208 4.700 -2.704 1.577 1.00 15.00 H new ATOM 0 HB3 PRO B 208 4.654 -2.923 -0.161 1.00 15.00 H new ATOM 0 HG2 PRO B 208 2.796 -4.058 1.334 1.00 15.00 H new ATOM 0 HG3 PRO B 208 3.477 -4.948 -0.014 1.00 15.00 H new ATOM 0 HD2 PRO B 208 4.014 -5.277 2.931 1.00 15.00 H new ATOM 0 HD3 PRO B 208 3.928 -6.505 1.684 1.00 15.00 H new ATOM 642 N PRO B 209 7.831 -2.570 0.534 1.00 15.00 N ATOM 643 CA PRO B 209 8.896 -1.629 0.902 1.00 15.00 C ATOM 644 C PRO B 209 8.465 -0.685 2.021 1.00 15.00 C ATOM 645 O PRO B 209 7.311 -0.254 2.064 1.00 15.00 O ATOM 646 CB PRO B 209 9.127 -0.856 -0.400 1.00 15.00 C ATOM 647 CG PRO B 209 8.739 -1.813 -1.468 1.00 15.00 C ATOM 648 CD PRO B 209 7.573 -2.566 -0.919 1.00 15.00 C ATOM 0 HA PRO B 209 9.786 -2.130 1.284 1.00 15.00 H new ATOM 0 HB2 PRO B 209 8.521 0.050 -0.438 1.00 15.00 H new ATOM 0 HB3 PRO B 209 10.168 -0.548 -0.501 1.00 15.00 H new ATOM 0 HG2 PRO B 209 8.472 -1.290 -2.386 1.00 15.00 H new ATOM 0 HG3 PRO B 209 9.562 -2.485 -1.711 1.00 15.00 H new ATOM 0 HD2 PRO B 209 6.629 -2.078 -1.159 1.00 15.00 H new ATOM 0 HD3 PRO B 209 7.521 -3.577 -1.322 1.00 15.00 H new ATOM 656 N PRO B 210 9.396 -0.349 2.933 1.00 15.00 N ATOM 657 CA PRO B 210 9.109 0.481 4.107 1.00 15.00 C ATOM 658 C PRO B 210 8.381 1.772 3.750 1.00 15.00 C ATOM 659 O PRO B 210 8.885 2.600 2.989 1.00 15.00 O ATOM 660 CB PRO B 210 10.495 0.790 4.696 1.00 15.00 C ATOM 661 CG PRO B 210 11.481 0.350 3.664 1.00 15.00 C ATOM 662 CD PRO B 210 10.808 -0.740 2.883 1.00 15.00 C ATOM 0 HA PRO B 210 8.447 -0.034 4.803 1.00 15.00 H new ATOM 0 HB2 PRO B 210 10.601 1.853 4.910 1.00 15.00 H new ATOM 0 HB3 PRO B 210 10.648 0.259 5.635 1.00 15.00 H new ATOM 0 HG2 PRO B 210 11.761 1.179 3.014 1.00 15.00 H new ATOM 0 HG3 PRO B 210 12.397 -0.013 4.130 1.00 15.00 H new ATOM 0 HD2 PRO B 210 11.178 -0.792 1.859 1.00 15.00 H new ATOM 0 HD3 PRO B 210 10.973 -1.720 3.331 1.00 15.00 H new ATOM 670 N TYR B 211 7.191 1.933 4.308 1.00 15.00 N ATOM 671 CA TYR B 211 6.371 3.099 4.037 1.00 15.00 C ATOM 672 C TYR B 211 6.715 4.222 5.006 1.00 15.00 C ATOM 673 O TYR B 211 6.519 4.089 6.214 1.00 15.00 O ATOM 674 CB TYR B 211 4.887 2.736 4.153 1.00 15.00 C ATOM 675 CG TYR B 211 3.960 3.854 3.750 1.00 15.00 C ATOM 676 CD1 TYR B 211 3.616 4.038 2.422 1.00 15.00 C ATOM 677 CD2 TYR B 211 3.432 4.726 4.695 1.00 15.00 C ATOM 678 CE1 TYR B 211 2.775 5.060 2.042 1.00 15.00 C ATOM 679 CE2 TYR B 211 2.587 5.750 4.321 1.00 15.00 C ATOM 680 CZ TYR B 211 2.263 5.910 2.993 1.00 15.00 C ATOM 681 OH TYR B 211 1.436 6.929 2.614 1.00 15.00 O ATOM 0 H TYR B 211 6.771 1.265 4.955 1.00 15.00 H new ATOM 0 HA TYR B 211 6.572 3.441 3.022 1.00 15.00 H new ATOM 0 HB2 TYR B 211 4.685 1.865 3.530 1.00 15.00 H new ATOM 0 HB3 TYR B 211 4.671 2.449 5.182 1.00 15.00 H new ATOM 0 HD1 TYR B 211 4.013 3.370 1.672 1.00 15.00 H new ATOM 0 HD2 TYR B 211 3.687 4.600 5.737 1.00 15.00 H new ATOM 0 HE1 TYR B 211 2.519 5.193 1.001 1.00 15.00 H new ATOM 0 HE2 TYR B 211 2.183 6.421 5.064 1.00 15.00 H new ATOM 0 HH TYR B 211 1.942 7.767 2.584 1.00 15.00 H new ATOM 691 N SER B 212 7.241 5.320 4.484 1.00 15.00 N ATOM 692 CA SER B 212 7.595 6.441 5.333 1.00 15.00 C ATOM 693 C SER B 212 6.495 7.503 5.323 1.00 15.00 C ATOM 694 O SER B 212 5.713 7.604 6.269 1.00 15.00 O ATOM 695 CB SER B 212 8.922 7.036 4.856 1.00 15.00 C ATOM 696 OG SER B 212 8.899 7.268 3.453 1.00 15.00 O ATOM 0 H SER B 212 7.429 5.456 3.491 1.00 15.00 H new ATOM 0 HA SER B 212 7.705 6.089 6.359 1.00 15.00 H new ATOM 0 HB2 SER B 212 9.115 7.972 5.380 1.00 15.00 H new ATOM 0 HB3 SER B 212 9.739 6.358 5.103 1.00 15.00 H new ATOM 0 HG SER B 212 9.756 7.650 3.170 1.00 15.00 H new ATOM 702 N ARG B 213 6.413 8.269 4.244 1.00 15.00 N ATOM 703 CA ARG B 213 5.339 9.251 4.098 1.00 15.00 C ATOM 704 C ARG B 213 4.483 8.996 2.852 1.00 15.00 C ATOM 705 O ARG B 213 3.257 9.023 2.922 1.00 15.00 O ATOM 706 CB ARG B 213 5.881 10.688 4.134 1.00 15.00 C ATOM 707 CG ARG B 213 6.958 10.993 3.107 1.00 15.00 C ATOM 708 CD ARG B 213 7.561 12.369 3.335 1.00 15.00 C ATOM 709 NE ARG B 213 6.550 13.429 3.324 1.00 15.00 N ATOM 710 CZ ARG B 213 6.835 14.728 3.436 1.00 15.00 C ATOM 711 NH1 ARG B 213 8.092 15.129 3.590 1.00 15.00 N1+ ATOM 712 NH2 ARG B 213 5.859 15.631 3.398 1.00 15.00 N ATOM 0 H ARG B 213 7.068 8.233 3.463 1.00 15.00 H new ATOM 0 HA ARG B 213 4.680 9.129 4.958 1.00 15.00 H new ATOM 0 HB2 ARG B 213 5.050 11.378 3.983 1.00 15.00 H new ATOM 0 HB3 ARG B 213 6.282 10.884 5.128 1.00 15.00 H new ATOM 0 HG2 ARG B 213 7.741 10.236 3.162 1.00 15.00 H new ATOM 0 HG3 ARG B 213 6.533 10.941 2.104 1.00 15.00 H new ATOM 0 HD2 ARG B 213 8.085 12.380 4.291 1.00 15.00 H new ATOM 0 HD3 ARG B 213 8.303 12.570 2.563 1.00 15.00 H new ATOM 0 HE ARG B 213 5.571 13.159 3.225 1.00 15.00 H new ATOM 0 HH11 ARG B 213 8.846 14.443 3.623 1.00 15.00 H new ATOM 0 HH12 ARG B 213 8.303 16.123 3.675 1.00 15.00 H new ATOM 0 HH21 ARG B 213 4.891 15.331 3.283 1.00 15.00 H new ATOM 0 HH22 ARG B 213 6.079 16.623 3.484 1.00 15.00 H new ATOM 726 N TYR B 214 5.135 8.779 1.712 1.00 15.00 N ATOM 727 CA TYR B 214 4.439 8.505 0.458 1.00 15.00 C ATOM 728 C TYR B 214 4.665 7.051 0.063 1.00 15.00 C ATOM 729 O TYR B 214 5.574 6.408 0.590 1.00 15.00 O ATOM 730 CB TYR B 214 4.955 9.429 -0.655 1.00 15.00 C ATOM 731 CG TYR B 214 4.744 10.903 -0.389 1.00 15.00 C ATOM 732 CD1 TYR B 214 3.469 11.456 -0.389 1.00 15.00 C ATOM 733 CD2 TYR B 214 5.821 11.743 -0.138 1.00 15.00 C ATOM 734 CE1 TYR B 214 3.276 12.802 -0.147 1.00 15.00 C ATOM 735 CE2 TYR B 214 5.634 13.089 0.107 1.00 15.00 C ATOM 736 CZ TYR B 214 4.360 13.613 0.101 1.00 15.00 C ATOM 737 OH TYR B 214 4.169 14.950 0.354 1.00 15.00 O ATOM 0 H TYR B 214 6.152 8.788 1.632 1.00 15.00 H new ATOM 0 HA TYR B 214 3.373 8.688 0.597 1.00 15.00 H new ATOM 0 HB2 TYR B 214 6.020 9.246 -0.798 1.00 15.00 H new ATOM 0 HB3 TYR B 214 4.458 9.166 -1.589 1.00 15.00 H new ATOM 0 HD1 TYR B 214 2.615 10.823 -0.581 1.00 15.00 H new ATOM 0 HD2 TYR B 214 6.822 11.337 -0.134 1.00 15.00 H new ATOM 0 HE1 TYR B 214 2.279 13.216 -0.152 1.00 15.00 H new ATOM 0 HE2 TYR B 214 6.483 13.728 0.302 1.00 15.00 H new ATOM 0 HH TYR B 214 5.035 15.380 0.510 1.00 15.00 H new ATOM 747 N PRO B 215 3.861 6.511 -0.869 1.00 15.00 N ATOM 748 CA PRO B 215 4.051 5.147 -1.358 1.00 15.00 C ATOM 749 C PRO B 215 5.315 5.041 -2.202 1.00 15.00 C ATOM 750 O PRO B 215 5.426 5.672 -3.255 1.00 15.00 O ATOM 751 CB PRO B 215 2.807 4.877 -2.219 1.00 15.00 C ATOM 752 CG PRO B 215 1.858 5.990 -1.918 1.00 15.00 C ATOM 753 CD PRO B 215 2.702 7.160 -1.499 1.00 15.00 C ATOM 0 HA PRO B 215 4.166 4.430 -0.545 1.00 15.00 H new ATOM 0 HB2 PRO B 215 3.061 4.855 -3.279 1.00 15.00 H new ATOM 0 HB3 PRO B 215 2.366 3.910 -1.977 1.00 15.00 H new ATOM 0 HG2 PRO B 215 1.258 6.237 -2.794 1.00 15.00 H new ATOM 0 HG3 PRO B 215 1.165 5.707 -1.126 1.00 15.00 H new ATOM 0 HD2 PRO B 215 2.995 7.774 -2.351 1.00 15.00 H new ATOM 0 HD3 PRO B 215 2.174 7.812 -0.803 1.00 15.00 H new ATOM 761 N MET B 216 6.278 4.273 -1.713 1.00 15.00 N ATOM 762 CA MET B 216 7.584 4.184 -2.350 1.00 15.00 C ATOM 763 C MET B 216 7.974 2.725 -2.588 1.00 15.00 C ATOM 764 O MET B 216 8.109 1.954 -1.640 1.00 15.00 O ATOM 765 CB MET B 216 8.641 4.873 -1.474 1.00 15.00 C ATOM 766 CG MET B 216 8.411 6.365 -1.291 1.00 15.00 C ATOM 767 SD MET B 216 9.678 7.145 -0.271 1.00 15.00 S ATOM 768 CE MET B 216 9.100 8.842 -0.253 1.00 15.00 C ATOM 0 H MET B 216 6.179 3.701 -0.874 1.00 15.00 H new ATOM 0 HA MET B 216 7.532 4.688 -3.315 1.00 15.00 H new ATOM 0 HB2 MET B 216 8.655 4.395 -0.495 1.00 15.00 H new ATOM 0 HB3 MET B 216 9.624 4.719 -1.919 1.00 15.00 H new ATOM 0 HG2 MET B 216 8.389 6.848 -2.268 1.00 15.00 H new ATOM 0 HG3 MET B 216 7.434 6.525 -0.835 1.00 15.00 H new ATOM 0 HE1 MET B 216 9.791 9.456 0.325 1.00 15.00 H new ATOM 0 HE2 MET B 216 9.047 9.219 -1.274 1.00 15.00 H new ATOM 0 HE3 MET B 216 8.110 8.884 0.201 1.00 15.00 H new ATOM 778 N ASP B 217 8.139 2.352 -3.853 1.00 15.00 N ATOM 779 CA ASP B 217 8.572 1.004 -4.209 1.00 15.00 C ATOM 780 C ASP B 217 9.861 1.078 -5.017 1.00 15.00 C ATOM 781 O ASP B 217 10.904 0.611 -4.518 1.00 15.00 O ATOM 782 CB ASP B 217 7.486 0.270 -5.004 1.00 15.00 C ATOM 783 CG ASP B 217 7.908 -1.125 -5.443 1.00 15.00 C ATOM 784 OD1 ASP B 217 7.727 -2.092 -4.669 1.00 15.00 O1- ATOM 785 OD2 ASP B 217 8.407 -1.268 -6.579 1.00 15.00 O ATOM 786 OXT ASP B 217 9.835 1.656 -6.130 1.00 15.00 O ATOM 0 H ASP B 217 7.979 2.966 -4.652 1.00 15.00 H new ATOM 0 HA ASP B 217 8.753 0.443 -3.292 1.00 15.00 H new ATOM 0 HB2 ASP B 217 6.585 0.196 -4.395 1.00 15.00 H new ATOM 0 HB3 ASP B 217 7.228 0.859 -5.884 1.00 15.00 H new