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= -0.22 K(o=-0.38,f=-5.4!) USER MOD Set 1.2: B 211 TYR OH : rot 130:sc= -0.159 USER MOD Set 2.1: A 385 ASN : amide:sc= 0.0315! C(o=-3!,f=-15!) USER MOD Set 2.2: A 388 ASN : amide:sc= -3.01! C(o=-3!,f=-14!) USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 378 LYS NZ :NH3+ 161:sc= 1.1 (180deg=0.0945!) USER MOD Single : A 381 THR OG1 : rot 51:sc= 0.155 USER MOD Single : A 382 TYR OH : rot -161:sc= 0.48 USER MOD Single : A 383 TYR OH : rot 180:sc= 0 USER MOD Single : A 387 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 390 THR OG1 : rot 180:sc= 0 USER MOD Single : A 391 THR OG1 : rot 30:sc= -0.511 USER MOD Single : A 392 THR OG1 : rot 180:sc= 0.25 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 -113:sc= -0.68 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 367 -13.231 1.768 -0.294 1.00 15.00 N ATOM 25 CA LEU A 367 -11.993 2.532 -0.213 1.00 15.00 C ATOM 26 C LEU A 367 -12.005 3.352 1.078 1.00 15.00 C ATOM 27 O LEU A 367 -12.885 4.194 1.274 1.00 15.00 O ATOM 28 CB LEU A 367 -11.867 3.450 -1.448 1.00 15.00 C ATOM 29 CG LEU A 367 -10.490 4.100 -1.712 1.00 15.00 C ATOM 30 CD1 LEU A 367 -10.483 4.740 -3.092 1.00 15.00 C ATOM 31 CD2 LEU A 367 -10.157 5.155 -0.668 1.00 15.00 C ATOM 0 HA LEU A 367 -11.134 1.861 -0.200 1.00 15.00 H new ATOM 0 HB2 LEU A 367 -12.140 2.869 -2.329 1.00 15.00 H new ATOM 0 HB3 LEU A 367 -12.603 4.248 -1.351 1.00 15.00 H new ATOM 0 HG LEU A 367 -9.735 3.316 -1.655 1.00 15.00 H new ATOM 0 HD11 LEU A 367 -9.511 5.198 -3.276 1.00 15.00 H new ATOM 0 HD12 LEU A 367 -10.674 3.978 -3.847 1.00 15.00 H new ATOM 0 HD13 LEU A 367 -11.259 5.504 -3.143 1.00 15.00 H new ATOM 0 HD21 LEU A 367 -9.182 5.589 -0.888 1.00 15.00 H new ATOM 0 HD22 LEU A 367 -10.915 5.938 -0.687 1.00 15.00 H new ATOM 0 HD23 LEU A 367 -10.135 4.695 0.320 1.00 15.00 H new ATOM 43 N PRO A 368 -11.055 3.106 1.987 1.00 15.00 N ATOM 44 CA PRO A 368 -10.953 3.857 3.231 1.00 15.00 C ATOM 45 C PRO A 368 -10.071 5.101 3.094 1.00 15.00 C ATOM 46 O PRO A 368 -9.001 5.065 2.479 1.00 15.00 O ATOM 47 CB PRO A 368 -10.327 2.842 4.185 1.00 15.00 C ATOM 48 CG PRO A 368 -9.536 1.906 3.324 1.00 15.00 C ATOM 49 CD PRO A 368 -10.036 2.046 1.906 1.00 15.00 C ATOM 0 HA PRO A 368 -11.916 4.243 3.566 1.00 15.00 H new ATOM 0 HB2 PRO A 368 -9.687 3.336 4.916 1.00 15.00 H new ATOM 0 HB3 PRO A 368 -11.094 2.306 4.743 1.00 15.00 H new ATOM 0 HG2 PRO A 368 -8.473 2.143 3.379 1.00 15.00 H new ATOM 0 HG3 PRO A 368 -9.652 0.879 3.670 1.00 15.00 H new ATOM 0 HD2 PRO A 368 -9.230 2.319 1.224 1.00 15.00 H new ATOM 0 HD3 PRO A 368 -10.461 1.112 1.539 1.00 15.00 H new ATOM 57 N SER A 369 -10.522 6.194 3.692 1.00 15.00 N ATOM 58 CA SER A 369 -9.846 7.476 3.580 1.00 15.00 C ATOM 59 C SER A 369 -8.523 7.461 4.339 1.00 15.00 C ATOM 60 O SER A 369 -8.477 7.168 5.535 1.00 15.00 O ATOM 61 CB SER A 369 -10.757 8.579 4.115 1.00 15.00 C ATOM 62 OG SER A 369 -12.017 8.547 3.463 1.00 15.00 O ATOM 0 H SER A 369 -11.364 6.216 4.267 1.00 15.00 H new ATOM 0 HA SER A 369 -9.626 7.669 2.530 1.00 15.00 H new ATOM 0 HB2 SER A 369 -10.894 8.455 5.189 1.00 15.00 H new ATOM 0 HB3 SER A 369 -10.288 9.551 3.963 1.00 15.00 H new ATOM 0 HG SER A 369 -12.588 9.259 3.820 1.00 15.00 H new ATOM 68 N GLY A 370 -7.452 7.781 3.630 1.00 15.00 N ATOM 69 CA GLY A 370 -6.128 7.731 4.212 1.00 15.00 C ATOM 70 C GLY A 370 -5.272 6.691 3.527 1.00 15.00 C ATOM 71 O GLY A 370 -4.046 6.685 3.664 1.00 15.00 O ATOM 0 H GLY A 370 -7.477 8.077 2.654 1.00 15.00 H new ATOM 0 HA2 GLY A 370 -5.654 8.709 4.129 1.00 15.00 H new ATOM 0 HA3 GLY A 370 -6.203 7.502 5.275 1.00 15.00 H new ATOM 75 N TRP A 371 -5.934 5.809 2.791 1.00 15.00 N ATOM 76 CA TRP A 371 -5.265 4.770 2.026 1.00 15.00 C ATOM 77 C TRP A 371 -5.104 5.193 0.572 1.00 15.00 C ATOM 78 O TRP A 371 -6.052 5.680 -0.042 1.00 15.00 O ATOM 79 CB TRP A 371 -6.077 3.478 2.070 1.00 15.00 C ATOM 80 CG TRP A 371 -6.072 2.769 3.390 1.00 15.00 C ATOM 81 CD1 TRP A 371 -6.636 3.185 4.566 1.00 15.00 C ATOM 82 CD2 TRP A 371 -5.490 1.492 3.653 1.00 15.00 C ATOM 83 NE1 TRP A 371 -6.450 2.230 5.537 1.00 15.00 N ATOM 84 CE2 TRP A 371 -5.746 1.181 4.999 1.00 15.00 C ATOM 85 CE3 TRP A 371 -4.779 0.581 2.873 1.00 15.00 C ATOM 86 CZ2 TRP A 371 -5.316 -0.010 5.581 1.00 15.00 C ATOM 87 CZ3 TRP A 371 -4.349 -0.598 3.449 1.00 15.00 C ATOM 88 CH2 TRP A 371 -4.620 -0.886 4.791 1.00 15.00 C ATOM 0 H TRP A 371 -6.951 5.795 2.708 1.00 15.00 H new ATOM 0 HA TRP A 371 -4.282 4.608 2.469 1.00 15.00 H new ATOM 0 HB2 TRP A 371 -7.109 3.706 1.802 1.00 15.00 H new ATOM 0 HB3 TRP A 371 -5.692 2.799 1.309 1.00 15.00 H new ATOM 0 HD1 TRP A 371 -7.150 4.124 4.709 1.00 15.00 H new ATOM 0 HE1 TRP A 371 -6.781 2.291 6.500 1.00 15.00 H new ATOM 0 HE3 TRP A 371 -4.568 0.794 1.835 1.00 15.00 H new ATOM 0 HZ2 TRP A 371 -5.524 -0.234 6.617 1.00 15.00 H new ATOM 0 HZ3 TRP A 371 -3.795 -1.309 2.854 1.00 15.00 H new ATOM 0 HH2 TRP A 371 -4.273 -1.818 5.213 1.00 15.00 H new ATOM 99 N GLU A 372 -3.917 4.990 0.023 1.00 15.00 N ATOM 100 CA GLU A 372 -3.688 5.227 -1.390 1.00 15.00 C ATOM 101 C GLU A 372 -3.395 3.905 -2.086 1.00 15.00 C ATOM 102 O GLU A 372 -2.482 3.169 -1.699 1.00 15.00 O ATOM 103 CB GLU A 372 -2.536 6.212 -1.617 1.00 15.00 C ATOM 104 CG GLU A 372 -2.578 7.430 -0.708 1.00 15.00 C ATOM 105 CD GLU A 372 -1.348 8.298 -0.846 1.00 15.00 C ATOM 106 OE1 GLU A 372 -0.321 7.985 -0.209 1.00 15.00 O ATOM 107 OE2 GLU A 372 -1.401 9.301 -1.583 1.00 15.00 O1- ATOM 0 H GLU A 372 -3.099 4.662 0.536 1.00 15.00 H new ATOM 0 HA GLU A 372 -4.589 5.673 -1.812 1.00 15.00 H new ATOM 0 HB2 GLU A 372 -1.591 5.691 -1.466 1.00 15.00 H new ATOM 0 HB3 GLU A 372 -2.555 6.545 -2.655 1.00 15.00 H new ATOM 0 HG2 GLU A 372 -3.464 8.021 -0.939 1.00 15.00 H new ATOM 0 HG3 GLU A 372 -2.674 7.103 0.327 1.00 15.00 H new ATOM 114 N GLU A 373 -4.172 3.611 -3.112 1.00 15.00 N ATOM 115 CA GLU A 373 -4.116 2.322 -3.788 1.00 15.00 C ATOM 116 C GLU A 373 -3.215 2.435 -4.981 1.00 15.00 C ATOM 117 O GLU A 373 -3.541 3.132 -5.944 1.00 15.00 O ATOM 118 CB GLU A 373 -5.498 1.958 -4.271 1.00 15.00 C ATOM 119 CG GLU A 373 -6.544 2.551 -3.380 1.00 15.00 C ATOM 120 CD GLU A 373 -7.865 2.719 -4.092 1.00 15.00 C ATOM 121 OE1 GLU A 373 -7.958 3.609 -4.957 1.00 15.00 O1- ATOM 122 OE2 GLU A 373 -8.801 1.940 -3.821 1.00 15.00 O ATOM 0 H GLU A 373 -4.860 4.256 -3.502 1.00 15.00 H new ATOM 0 HA GLU A 373 -3.743 1.563 -3.100 1.00 15.00 H new ATOM 0 HB2 GLU A 373 -5.638 2.315 -5.291 1.00 15.00 H new ATOM 0 HB3 GLU A 373 -5.606 0.874 -4.295 1.00 15.00 H new ATOM 0 HG2 GLU A 373 -6.681 1.912 -2.507 1.00 15.00 H new ATOM 0 HG3 GLU A 373 -6.203 3.520 -3.016 1.00 15.00 H new ATOM 129 N ARG A 374 -2.085 1.783 -4.938 1.00 15.00 N ATOM 130 CA ARG A 374 -1.122 1.981 -5.979 1.00 15.00 C ATOM 131 C ARG A 374 -0.605 0.665 -6.515 1.00 15.00 C ATOM 132 O ARG A 374 0.106 -0.079 -5.836 1.00 15.00 O ATOM 133 CB ARG A 374 -0.014 2.874 -5.453 1.00 15.00 C ATOM 134 CG ARG A 374 -0.514 4.274 -5.109 1.00 15.00 C ATOM 135 CD ARG A 374 0.577 5.085 -4.428 1.00 15.00 C ATOM 136 NE ARG A 374 1.884 4.863 -5.060 1.00 15.00 N ATOM 137 CZ ARG A 374 2.763 5.823 -5.353 1.00 15.00 C ATOM 138 NH1 ARG A 374 2.496 7.097 -5.073 1.00 15.00 N1+ ATOM 139 NH2 ARG A 374 3.919 5.501 -5.923 1.00 15.00 N ATOM 0 H ARG A 374 -1.814 1.124 -4.208 1.00 15.00 H new ATOM 0 HA ARG A 374 -1.594 2.477 -6.828 1.00 15.00 H new ATOM 0 HB2 ARG A 374 0.426 2.419 -4.565 1.00 15.00 H new ATOM 0 HB3 ARG A 374 0.777 2.946 -6.199 1.00 15.00 H new ATOM 0 HG2 ARG A 374 -0.838 4.782 -6.017 1.00 15.00 H new ATOM 0 HG3 ARG A 374 -1.383 4.204 -4.455 1.00 15.00 H new ATOM 0 HD2 ARG A 374 0.325 6.145 -4.472 1.00 15.00 H new ATOM 0 HD3 ARG A 374 0.630 4.813 -3.374 1.00 15.00 H new ATOM 0 HE ARG A 374 2.139 3.903 -5.292 1.00 15.00 H new ATOM 0 HH11 ARG A 374 1.612 7.347 -4.630 1.00 15.00 H new ATOM 0 HH12 ARG A 374 3.175 7.823 -5.301 1.00 15.00 H new ATOM 0 HH21 ARG A 374 4.129 4.525 -6.134 1.00 15.00 H new ATOM 0 HH22 ARG A 374 4.596 6.229 -6.150 1.00 15.00 H new ATOM 153 N LYS A 375 -1.016 0.376 -7.736 1.00 15.00 N ATOM 154 CA LYS A 375 -0.634 -0.840 -8.415 1.00 15.00 C ATOM 155 C LYS A 375 0.473 -0.513 -9.405 1.00 15.00 C ATOM 156 O LYS A 375 0.257 0.204 -10.384 1.00 15.00 O ATOM 157 CB LYS A 375 -1.842 -1.470 -9.125 1.00 15.00 C ATOM 158 CG LYS A 375 -3.010 -1.802 -8.195 1.00 15.00 C ATOM 159 CD LYS A 375 -3.853 -0.584 -7.831 1.00 15.00 C ATOM 160 CE LYS A 375 -4.779 -0.168 -8.966 1.00 15.00 C ATOM 161 NZ LYS A 375 -6.160 0.108 -8.475 1.00 15.00 N1+ ATOM 0 H LYS A 375 -1.626 0.983 -8.283 1.00 15.00 H new ATOM 0 HA LYS A 375 -0.270 -1.569 -7.691 1.00 15.00 H new ATOM 0 HB2 LYS A 375 -2.191 -0.787 -9.900 1.00 15.00 H new ATOM 0 HB3 LYS A 375 -1.520 -2.383 -9.626 1.00 15.00 H new ATOM 0 HG2 LYS A 375 -3.646 -2.547 -8.673 1.00 15.00 H new ATOM 0 HG3 LYS A 375 -2.622 -2.253 -7.282 1.00 15.00 H new ATOM 0 HD2 LYS A 375 -4.445 -0.806 -6.943 1.00 15.00 H new ATOM 0 HD3 LYS A 375 -3.196 0.248 -7.576 1.00 15.00 H new ATOM 0 HE2 LYS A 375 -4.381 0.722 -9.453 1.00 15.00 H new ATOM 0 HE3 LYS A 375 -4.810 -0.956 -9.718 1.00 15.00 H new ATOM 0 HZ1 LYS A 375 -6.763 0.388 -9.274 1.00 15.00 H new ATOM 0 HZ2 LYS A 375 -6.549 -0.749 -8.032 1.00 15.00 H new ATOM 0 HZ3 LYS A 375 -6.133 0.877 -7.776 1.00 15.00 H new ATOM 175 N ASP A 376 1.656 -1.016 -9.123 1.00 15.00 N ATOM 176 CA ASP A 376 2.852 -0.622 -9.853 1.00 15.00 C ATOM 177 C ASP A 376 3.084 -1.520 -11.065 1.00 15.00 C ATOM 178 O ASP A 376 2.759 -2.707 -11.039 1.00 15.00 O ATOM 179 CB ASP A 376 4.056 -0.666 -8.923 1.00 15.00 C ATOM 180 CG ASP A 376 5.094 0.365 -9.292 1.00 15.00 C ATOM 181 OD1 ASP A 376 5.465 0.440 -10.479 1.00 15.00 O1- ATOM 182 OD2 ASP A 376 5.547 1.099 -8.394 1.00 15.00 O ATOM 0 H ASP A 376 1.820 -1.704 -8.388 1.00 15.00 H new ATOM 0 HA ASP A 376 2.713 0.396 -10.218 1.00 15.00 H new ATOM 0 HB2 ASP A 376 3.728 -0.499 -7.897 1.00 15.00 H new ATOM 0 HB3 ASP A 376 4.504 -1.659 -8.957 1.00 15.00 H new ATOM 187 N ALA A 377 3.701 -0.950 -12.097 1.00 15.00 N ATOM 188 CA ALA A 377 3.841 -1.593 -13.405 1.00 15.00 C ATOM 189 C ALA A 377 4.698 -2.863 -13.363 1.00 15.00 C ATOM 190 O ALA A 377 4.582 -3.720 -14.242 1.00 15.00 O ATOM 191 CB ALA A 377 4.423 -0.609 -14.405 1.00 15.00 C ATOM 0 H ALA A 377 4.122 -0.022 -12.051 1.00 15.00 H new ATOM 0 HA ALA A 377 2.841 -1.898 -13.715 1.00 15.00 H new ATOM 0 HB1 ALA A 377 4.524 -1.094 -15.376 1.00 15.00 H new ATOM 0 HB2 ALA A 377 3.760 0.251 -14.497 1.00 15.00 H new ATOM 0 HB3 ALA A 377 5.403 -0.277 -14.061 1.00 15.00 H new ATOM 197 N LYS A 378 5.564 -2.984 -12.359 1.00 15.00 N ATOM 198 CA LYS A 378 6.365 -4.202 -12.184 1.00 15.00 C ATOM 199 C LYS A 378 5.471 -5.339 -11.713 1.00 15.00 C ATOM 200 O LYS A 378 5.859 -6.507 -11.731 1.00 15.00 O ATOM 201 CB LYS A 378 7.507 -4.033 -11.175 1.00 15.00 C ATOM 202 CG LYS A 378 8.259 -2.719 -11.260 1.00 15.00 C ATOM 203 CD LYS A 378 7.602 -1.674 -10.387 1.00 15.00 C ATOM 204 CE LYS A 378 8.591 -0.602 -9.958 1.00 15.00 C ATOM 205 NZ LYS A 378 8.084 0.185 -8.807 1.00 15.00 N1+ ATOM 0 H LYS A 378 5.731 -2.262 -11.658 1.00 15.00 H new ATOM 0 HA LYS A 378 6.809 -4.422 -13.155 1.00 15.00 H new ATOM 0 HB2 LYS A 378 7.099 -4.135 -10.169 1.00 15.00 H new ATOM 0 HB3 LYS A 378 8.217 -4.848 -11.315 1.00 15.00 H new ATOM 0 HG2 LYS A 378 9.293 -2.864 -10.947 1.00 15.00 H new ATOM 0 HG3 LYS A 378 8.284 -2.374 -12.294 1.00 15.00 H new ATOM 0 HD2 LYS A 378 6.777 -1.213 -10.929 1.00 15.00 H new ATOM 0 HD3 LYS A 378 7.176 -2.151 -9.504 1.00 15.00 H new ATOM 0 HE2 LYS A 378 9.539 -1.068 -9.690 1.00 15.00 H new ATOM 0 HE3 LYS A 378 8.790 0.066 -10.796 1.00 15.00 H new ATOM 0 HZ1 LYS A 378 8.878 0.670 -8.342 1.00 15.00 H new ATOM 0 HZ2 LYS A 378 7.397 0.889 -9.144 1.00 15.00 H new ATOM 0 HZ3 LYS A 378 7.621 -0.452 -8.128 1.00 15.00 H new ATOM 219 N GLY A 379 4.282 -4.971 -11.271 1.00 15.00 N ATOM 220 CA GLY A 379 3.409 -5.889 -10.587 1.00 15.00 C ATOM 221 C GLY A 379 3.636 -5.854 -9.098 1.00 15.00 C ATOM 222 O GLY A 379 3.782 -6.883 -8.442 1.00 15.00 O ATOM 0 H GLY A 379 3.902 -4.031 -11.379 1.00 15.00 H new ATOM 0 HA2 GLY A 379 2.371 -5.638 -10.805 1.00 15.00 H new ATOM 0 HA3 GLY A 379 3.577 -6.900 -10.959 1.00 15.00 H new ATOM 226 N ARG A 380 3.668 -4.638 -8.574 1.00 15.00 N ATOM 227 CA ARG A 380 3.808 -4.409 -7.149 1.00 15.00 C ATOM 228 C ARG A 380 2.564 -3.696 -6.646 1.00 15.00 C ATOM 229 O ARG A 380 2.412 -2.491 -6.835 1.00 15.00 O ATOM 230 CB ARG A 380 5.047 -3.557 -6.856 1.00 15.00 C ATOM 231 CG ARG A 380 6.294 -4.012 -7.600 1.00 15.00 C ATOM 232 CD ARG A 380 6.809 -5.343 -7.086 1.00 15.00 C ATOM 233 NE ARG A 380 7.438 -5.219 -5.772 1.00 15.00 N ATOM 234 CZ ARG A 380 7.911 -6.255 -5.079 1.00 15.00 C ATOM 235 NH1 ARG A 380 7.831 -7.481 -5.588 1.00 15.00 N1+ ATOM 236 NH2 ARG A 380 8.478 -6.060 -3.894 1.00 15.00 N ATOM 0 H ARG A 380 3.597 -3.784 -9.127 1.00 15.00 H new ATOM 0 HA ARG A 380 3.925 -5.366 -6.641 1.00 15.00 H new ATOM 0 HB2 ARG A 380 4.835 -2.521 -7.120 1.00 15.00 H new ATOM 0 HB3 ARG A 380 5.246 -3.578 -5.785 1.00 15.00 H new ATOM 0 HG2 ARG A 380 6.071 -4.096 -8.664 1.00 15.00 H new ATOM 0 HG3 ARG A 380 7.074 -3.257 -7.496 1.00 15.00 H new ATOM 0 HD2 ARG A 380 5.983 -6.052 -7.027 1.00 15.00 H new ATOM 0 HD3 ARG A 380 7.529 -5.751 -7.795 1.00 15.00 H new ATOM 0 HE ARG A 380 7.519 -4.288 -5.363 1.00 15.00 H new ATOM 0 HH11 ARG A 380 7.409 -7.626 -6.505 1.00 15.00 H new ATOM 0 HH12 ARG A 380 8.192 -8.276 -5.061 1.00 15.00 H new ATOM 0 HH21 ARG A 380 8.552 -5.117 -3.513 1.00 15.00 H new ATOM 0 HH22 ARG A 380 8.839 -6.854 -3.365 1.00 15.00 H new ATOM 250 N THR A 381 1.645 -4.445 -6.073 1.00 15.00 N ATOM 251 CA THR A 381 0.390 -3.877 -5.618 1.00 15.00 C ATOM 252 C THR A 381 0.423 -3.589 -4.123 1.00 15.00 C ATOM 253 O THR A 381 0.087 -4.445 -3.306 1.00 15.00 O ATOM 254 CB THR A 381 -0.781 -4.817 -5.950 1.00 15.00 C ATOM 255 OG1 THR A 381 -0.442 -6.154 -5.576 1.00 15.00 O ATOM 256 CG2 THR A 381 -1.109 -4.775 -7.437 1.00 15.00 C ATOM 0 H THR A 381 1.742 -5.447 -5.911 1.00 15.00 H new ATOM 0 HA THR A 381 0.245 -2.933 -6.143 1.00 15.00 H new ATOM 0 HB THR A 381 -1.657 -4.485 -5.393 1.00 15.00 H new ATOM 0 HG1 THR A 381 -0.115 -6.162 -4.652 1.00 15.00 H new ATOM 0 HG21 THR A 381 -1.940 -5.448 -7.645 1.00 15.00 H new ATOM 0 HG22 THR A 381 -1.385 -3.759 -7.720 1.00 15.00 H new ATOM 0 HG23 THR A 381 -0.237 -5.087 -8.011 1.00 15.00 H new ATOM 264 N TYR A 382 0.850 -2.384 -3.772 1.00 15.00 N ATOM 265 CA TYR A 382 0.948 -1.999 -2.378 1.00 15.00 C ATOM 266 C TYR A 382 -0.165 -1.033 -1.993 1.00 15.00 C ATOM 267 O TYR A 382 -0.331 0.033 -2.595 1.00 15.00 O ATOM 268 CB TYR A 382 2.332 -1.404 -2.064 1.00 15.00 C ATOM 269 CG TYR A 382 2.869 -0.419 -3.090 1.00 15.00 C ATOM 270 CD1 TYR A 382 2.504 0.923 -3.067 1.00 15.00 C ATOM 271 CD2 TYR A 382 3.763 -0.834 -4.070 1.00 15.00 C ATOM 272 CE1 TYR A 382 3.010 1.818 -3.991 1.00 15.00 C ATOM 273 CE2 TYR A 382 4.276 0.057 -4.994 1.00 15.00 C ATOM 274 CZ TYR A 382 3.896 1.380 -4.952 1.00 15.00 C ATOM 275 OH TYR A 382 4.402 2.274 -5.876 1.00 15.00 O ATOM 0 H TYR A 382 1.132 -1.661 -4.434 1.00 15.00 H new ATOM 0 HA TYR A 382 0.827 -2.900 -1.776 1.00 15.00 H new ATOM 0 HB2 TYR A 382 2.282 -0.903 -1.097 1.00 15.00 H new ATOM 0 HB3 TYR A 382 3.045 -2.222 -1.963 1.00 15.00 H new ATOM 0 HD1 TYR A 382 1.813 1.272 -2.314 1.00 15.00 H new ATOM 0 HD2 TYR A 382 4.062 -1.871 -4.110 1.00 15.00 H new ATOM 0 HE1 TYR A 382 2.713 2.856 -3.960 1.00 15.00 H new ATOM 0 HE2 TYR A 382 4.972 -0.283 -5.746 1.00 15.00 H new ATOM 0 HH TYR A 382 4.761 1.782 -6.644 1.00 15.00 H new ATOM 285 N TYR A 383 -0.945 -1.434 -1.004 1.00 15.00 N ATOM 286 CA TYR A 383 -1.965 -0.576 -0.432 1.00 15.00 C ATOM 287 C TYR A 383 -1.432 0.055 0.839 1.00 15.00 C ATOM 288 O TYR A 383 -1.195 -0.630 1.834 1.00 15.00 O ATOM 289 CB TYR A 383 -3.240 -1.366 -0.139 1.00 15.00 C ATOM 290 CG TYR A 383 -3.893 -1.921 -1.381 1.00 15.00 C ATOM 291 CD1 TYR A 383 -3.516 -3.154 -1.895 1.00 15.00 C ATOM 292 CD2 TYR A 383 -4.884 -1.209 -2.041 1.00 15.00 C ATOM 293 CE1 TYR A 383 -4.108 -3.662 -3.032 1.00 15.00 C ATOM 294 CE2 TYR A 383 -5.483 -1.711 -3.180 1.00 15.00 C ATOM 295 CZ TYR A 383 -5.091 -2.938 -3.672 1.00 15.00 C ATOM 296 OH TYR A 383 -5.687 -3.443 -4.805 1.00 15.00 O ATOM 0 H TYR A 383 -0.889 -2.359 -0.578 1.00 15.00 H new ATOM 0 HA TYR A 383 -2.214 0.205 -1.150 1.00 15.00 H new ATOM 0 HB2 TYR A 383 -3.004 -2.187 0.538 1.00 15.00 H new ATOM 0 HB3 TYR A 383 -3.949 -0.720 0.379 1.00 15.00 H new ATOM 0 HD1 TYR A 383 -2.747 -3.725 -1.396 1.00 15.00 H new ATOM 0 HD2 TYR A 383 -5.192 -0.247 -1.658 1.00 15.00 H new ATOM 0 HE1 TYR A 383 -3.803 -4.623 -3.419 1.00 15.00 H new ATOM 0 HE2 TYR A 383 -6.254 -1.146 -3.682 1.00 15.00 H new ATOM 0 HH TYR A 383 -6.359 -2.809 -5.131 1.00 15.00 H new ATOM 306 N VAL A 384 -1.222 1.356 0.789 1.00 15.00 N ATOM 307 CA VAL A 384 -0.598 2.073 1.884 1.00 15.00 C ATOM 308 C VAL A 384 -1.585 3.009 2.557 1.00 15.00 C ATOM 309 O VAL A 384 -2.505 3.505 1.917 1.00 15.00 O ATOM 310 CB VAL A 384 0.603 2.903 1.391 1.00 15.00 C ATOM 311 CG1 VAL A 384 1.742 2.001 0.955 1.00 15.00 C ATOM 312 CG2 VAL A 384 0.189 3.816 0.255 1.00 15.00 C ATOM 0 H VAL A 384 -1.477 1.942 -0.006 1.00 15.00 H new ATOM 0 HA VAL A 384 -0.257 1.325 2.599 1.00 15.00 H new ATOM 0 HB VAL A 384 0.952 3.517 2.221 1.00 15.00 H new ATOM 0 HG11 VAL A 384 2.578 2.611 0.611 1.00 15.00 H new ATOM 0 HG12 VAL A 384 2.063 1.387 1.797 1.00 15.00 H new ATOM 0 HG13 VAL A 384 1.405 1.356 0.143 1.00 15.00 H new ATOM 0 HG21 VAL A 384 1.050 4.394 -0.080 1.00 15.00 H new ATOM 0 HG22 VAL A 384 -0.190 3.217 -0.573 1.00 15.00 H new ATOM 0 HG23 VAL A 384 -0.591 4.494 0.599 1.00 15.00 H new ATOM 322 N ASN A 385 -1.404 3.248 3.846 1.00 15.00 N ATOM 323 CA ASN A 385 -2.186 4.271 4.519 1.00 15.00 C ATOM 324 C ASN A 385 -1.290 5.182 5.335 1.00 15.00 C ATOM 325 O ASN A 385 -0.286 4.742 5.909 1.00 15.00 O ATOM 326 CB ASN A 385 -3.322 3.671 5.379 1.00 15.00 C ATOM 327 CG ASN A 385 -2.948 3.167 6.773 1.00 15.00 C ATOM 328 OD1 ASN A 385 -2.066 3.681 7.453 1.00 15.00 O ATOM 329 ND2 ASN A 385 -3.665 2.159 7.223 1.00 15.00 N ATOM 0 H ASN A 385 -0.734 2.757 4.438 1.00 15.00 H new ATOM 0 HA ASN A 385 -2.668 4.871 3.747 1.00 15.00 H new ATOM 0 HB2 ASN A 385 -4.098 4.428 5.490 1.00 15.00 H new ATOM 0 HB3 ASN A 385 -3.763 2.841 4.826 1.00 15.00 H new ATOM 0 HD21 ASN A 385 -3.493 1.788 8.157 1.00 15.00 H new ATOM 0 HD22 ASN A 385 -4.393 1.749 6.637 1.00 15.00 H new ATOM 336 N HIS A 386 -1.668 6.451 5.368 1.00 15.00 N ATOM 337 CA HIS A 386 -0.970 7.456 6.163 1.00 15.00 C ATOM 338 C HIS A 386 -1.456 7.414 7.604 1.00 15.00 C ATOM 339 O HIS A 386 -0.845 8.002 8.495 1.00 15.00 O ATOM 340 CB HIS A 386 -1.183 8.867 5.598 1.00 15.00 C ATOM 341 CG HIS A 386 -0.638 9.080 4.217 1.00 15.00 C ATOM 342 ND1 HIS A 386 0.567 9.695 3.967 1.00 15.00 N ATOM 343 CD2 HIS A 386 -1.159 8.781 3.004 1.00 15.00 C ATOM 344 CE1 HIS A 386 0.762 9.768 2.665 1.00 15.00 C ATOM 345 NE2 HIS A 386 -0.269 9.218 2.054 1.00 15.00 N ATOM 0 H HIS A 386 -2.465 6.815 4.846 1.00 15.00 H new ATOM 0 HA HIS A 386 0.095 7.225 6.124 1.00 15.00 H new ATOM 0 HB2 HIS A 386 -2.252 9.082 5.589 1.00 15.00 H new ATOM 0 HB3 HIS A 386 -0.719 9.587 6.272 1.00 15.00 H new ATOM 0 HD2 HIS A 386 -2.102 8.289 2.817 1.00 15.00 H new ATOM 0 HE1 HIS A 386 1.622 10.205 2.180 1.00 15.00 H new ATOM 0 HE2 HIS A 386 -0.386 9.132 1.044 1.00 15.00 H new ATOM 354 N ASN A 387 -2.587 6.739 7.813 1.00 15.00 N ATOM 355 CA ASN A 387 -3.231 6.694 9.122 1.00 15.00 C ATOM 356 C ASN A 387 -2.304 6.085 10.177 1.00 15.00 C ATOM 357 O ASN A 387 -1.848 6.778 11.086 1.00 15.00 O ATOM 358 CB ASN A 387 -4.543 5.904 9.053 1.00 15.00 C ATOM 359 CG ASN A 387 -5.223 5.801 10.407 1.00 15.00 C ATOM 360 OD1 ASN A 387 -5.134 6.711 11.233 1.00 15.00 O ATOM 361 ND2 ASN A 387 -5.897 4.689 10.650 1.00 15.00 N ATOM 0 H ASN A 387 -3.076 6.214 7.088 1.00 15.00 H new ATOM 0 HA ASN A 387 -3.453 7.720 9.416 1.00 15.00 H new ATOM 0 HB2 ASN A 387 -5.218 6.385 8.345 1.00 15.00 H new ATOM 0 HB3 ASN A 387 -4.342 4.903 8.672 1.00 15.00 H new ATOM 0 HD21 ASN A 387 -6.366 4.563 11.547 1.00 15.00 H new ATOM 0 HD22 ASN A 387 -5.948 3.958 9.940 1.00 15.00 H new ATOM 368 N ASN A 388 -2.007 4.799 10.046 1.00 15.00 N ATOM 369 CA ASN A 388 -1.130 4.122 10.997 1.00 15.00 C ATOM 370 C ASN A 388 0.242 3.870 10.380 1.00 15.00 C ATOM 371 O ASN A 388 1.183 3.516 11.090 1.00 15.00 O ATOM 372 CB ASN A 388 -1.750 2.813 11.518 1.00 15.00 C ATOM 373 CG ASN A 388 -1.876 1.733 10.462 1.00 15.00 C ATOM 374 OD1 ASN A 388 -2.853 1.693 9.720 1.00 15.00 O ATOM 375 ND2 ASN A 388 -0.911 0.826 10.409 1.00 15.00 N ATOM 0 H ASN A 388 -2.358 4.204 9.295 1.00 15.00 H new ATOM 0 HA ASN A 388 -1.006 4.782 11.855 1.00 15.00 H new ATOM 0 HB2 ASN A 388 -1.141 2.435 12.340 1.00 15.00 H new ATOM 0 HB3 ASN A 388 -2.738 3.027 11.925 1.00 15.00 H new ATOM 0 HD21 ASN A 388 -0.965 0.062 9.735 1.00 15.00 H new ATOM 0 HD22 ASN A 388 -0.114 0.892 11.042 1.00 15.00 H new ATOM 382 N ARG A 389 0.319 4.017 9.049 1.00 15.00 N ATOM 383 CA ARG A 389 1.550 3.805 8.282 1.00 15.00 C ATOM 384 C ARG A 389 1.750 2.331 7.980 1.00 15.00 C ATOM 385 O ARG A 389 2.606 1.669 8.566 1.00 15.00 O ATOM 386 CB ARG A 389 2.793 4.390 8.961 1.00 15.00 C ATOM 387 CG ARG A 389 2.806 5.909 9.041 1.00 15.00 C ATOM 388 CD ARG A 389 4.079 6.408 9.702 1.00 15.00 C ATOM 389 NE ARG A 389 5.275 5.893 9.032 1.00 15.00 N ATOM 390 CZ ARG A 389 6.523 6.182 9.396 1.00 15.00 C ATOM 391 NH1 ARG A 389 6.761 7.004 10.407 1.00 15.00 N1+ ATOM 392 NH2 ARG A 389 7.542 5.640 8.743 1.00 15.00 N ATOM 0 H ARG A 389 -0.478 4.288 8.473 1.00 15.00 H new ATOM 0 HA ARG A 389 1.424 4.348 7.345 1.00 15.00 H new ATOM 0 HB2 ARG A 389 2.867 3.984 9.970 1.00 15.00 H new ATOM 0 HB3 ARG A 389 3.679 4.059 8.419 1.00 15.00 H new ATOM 0 HG2 ARG A 389 2.723 6.330 8.039 1.00 15.00 H new ATOM 0 HG3 ARG A 389 1.940 6.255 9.605 1.00 15.00 H new ATOM 0 HD2 ARG A 389 4.094 7.498 9.686 1.00 15.00 H new ATOM 0 HD3 ARG A 389 4.089 6.104 10.749 1.00 15.00 H new ATOM 0 HE ARG A 389 5.143 5.272 8.234 1.00 15.00 H new ATOM 0 HH11 ARG A 389 5.984 7.424 10.917 1.00 15.00 H new ATOM 0 HH12 ARG A 389 7.722 7.217 10.676 1.00 15.00 H new ATOM 0 HH21 ARG A 389 7.369 5.004 7.965 1.00 15.00 H new ATOM 0 HH22 ARG A 389 8.499 5.859 9.019 1.00 15.00 H new ATOM 406 N THR A 390 0.908 1.809 7.105 1.00 15.00 N ATOM 407 CA THR A 390 0.941 0.395 6.766 1.00 15.00 C ATOM 408 C THR A 390 0.828 0.197 5.259 1.00 15.00 C ATOM 409 O THR A 390 0.246 1.030 4.560 1.00 15.00 O ATOM 410 CB THR A 390 -0.183 -0.393 7.479 1.00 15.00 C ATOM 411 OG1 THR A 390 0.068 -1.803 7.399 1.00 15.00 O ATOM 412 CG2 THR A 390 -1.541 -0.089 6.861 1.00 15.00 C ATOM 0 H THR A 390 0.191 2.344 6.615 1.00 15.00 H new ATOM 0 HA THR A 390 1.900 0.007 7.109 1.00 15.00 H new ATOM 0 HB THR A 390 -0.194 -0.083 8.524 1.00 15.00 H new ATOM 0 HG1 THR A 390 -0.650 -2.289 7.856 1.00 15.00 H new ATOM 0 HG21 THR A 390 -2.313 -0.656 7.381 1.00 15.00 H new ATOM 0 HG22 THR A 390 -1.751 0.977 6.951 1.00 15.00 H new ATOM 0 HG23 THR A 390 -1.532 -0.370 5.808 1.00 15.00 H new ATOM 420 N THR A 391 1.430 -0.874 4.767 1.00 15.00 N ATOM 421 CA THR A 391 1.337 -1.237 3.367 1.00 15.00 C ATOM 422 C THR A 391 1.161 -2.752 3.227 1.00 15.00 C ATOM 423 O THR A 391 1.826 -3.531 3.914 1.00 15.00 O ATOM 424 CB THR A 391 2.576 -0.756 2.580 1.00 15.00 C ATOM 425 OG1 THR A 391 2.496 -1.174 1.214 1.00 15.00 O ATOM 426 CG2 THR A 391 3.869 -1.266 3.200 1.00 15.00 C ATOM 0 H THR A 391 1.995 -1.513 5.327 1.00 15.00 H new ATOM 0 HA THR A 391 0.464 -0.741 2.943 1.00 15.00 H new ATOM 0 HB THR A 391 2.586 0.333 2.624 1.00 15.00 H new ATOM 0 HG1 THR A 391 1.556 -1.233 0.944 1.00 15.00 H new ATOM 0 HG21 THR A 391 4.718 -0.907 2.618 1.00 15.00 H new ATOM 0 HG22 THR A 391 3.950 -0.901 4.224 1.00 15.00 H new ATOM 0 HG23 THR A 391 3.866 -2.356 3.202 1.00 15.00 H new ATOM 434 N THR A 392 0.247 -3.164 2.356 1.00 15.00 N ATOM 435 CA THR A 392 -0.080 -4.573 2.201 1.00 15.00 C ATOM 436 C THR A 392 -0.470 -4.891 0.759 1.00 15.00 C ATOM 437 O THR A 392 -0.972 -4.027 0.041 1.00 15.00 O ATOM 438 CB THR A 392 -1.222 -4.994 3.154 1.00 15.00 C ATOM 439 OG1 THR A 392 -1.543 -6.381 2.971 1.00 15.00 O ATOM 440 CG2 THR A 392 -2.469 -4.147 2.928 1.00 15.00 C ATOM 0 H THR A 392 -0.281 -2.539 1.746 1.00 15.00 H new ATOM 0 HA THR A 392 0.814 -5.140 2.458 1.00 15.00 H new ATOM 0 HB THR A 392 -0.875 -4.836 4.175 1.00 15.00 H new ATOM 0 HG1 THR A 392 -2.266 -6.633 3.582 1.00 15.00 H new ATOM 0 HG21 THR A 392 -3.255 -4.466 3.613 1.00 15.00 H new ATOM 0 HG22 THR A 392 -2.234 -3.098 3.109 1.00 15.00 H new ATOM 0 HG23 THR A 392 -2.811 -4.270 1.900 1.00 15.00 H new ATOM 448 N TRP A 393 -0.203 -6.122 0.333 1.00 15.00 N ATOM 449 CA TRP A 393 -0.579 -6.571 -1.006 1.00 15.00 C ATOM 450 C TRP A 393 -2.069 -6.900 -1.053 1.00 15.00 C ATOM 451 O TRP A 393 -2.645 -7.093 -2.122 1.00 15.00 O ATOM 452 CB TRP A 393 0.211 -7.821 -1.416 1.00 15.00 C ATOM 453 CG TRP A 393 1.677 -7.760 -1.106 1.00 15.00 C ATOM 454 CD1 TRP A 393 2.321 -8.388 -0.077 1.00 15.00 C ATOM 455 CD2 TRP A 393 2.683 -7.043 -1.831 1.00 15.00 C ATOM 456 NE1 TRP A 393 3.661 -8.104 -0.118 1.00 15.00 N ATOM 457 CE2 TRP A 393 3.908 -7.279 -1.181 1.00 15.00 C ATOM 458 CE3 TRP A 393 2.672 -6.223 -2.962 1.00 15.00 C ATOM 459 CZ2 TRP A 393 5.105 -6.728 -1.622 1.00 15.00 C ATOM 460 CZ3 TRP A 393 3.862 -5.678 -3.400 1.00 15.00 C ATOM 461 CH2 TRP A 393 5.063 -5.931 -2.730 1.00 15.00 C ATOM 0 H TRP A 393 0.273 -6.828 0.895 1.00 15.00 H new ATOM 0 HA TRP A 393 -0.351 -5.761 -1.699 1.00 15.00 H new ATOM 0 HB2 TRP A 393 -0.218 -8.688 -0.913 1.00 15.00 H new ATOM 0 HB3 TRP A 393 0.085 -7.980 -2.487 1.00 15.00 H new ATOM 0 HD1 TRP A 393 1.844 -9.016 0.661 1.00 15.00 H new ATOM 0 HE1 TRP A 393 4.361 -8.451 0.538 1.00 15.00 H new ATOM 0 HE3 TRP A 393 1.749 -6.019 -3.484 1.00 15.00 H new ATOM 0 HZ2 TRP A 393 6.034 -6.923 -1.107 1.00 15.00 H new ATOM 0 HZ3 TRP A 393 3.866 -5.045 -4.275 1.00 15.00 H new ATOM 0 HH2 TRP A 393 5.977 -5.487 -3.097 1.00 15.00 H new ATOM 472 N THR A 394 -2.685 -6.982 0.118 1.00 15.00 N ATOM 473 CA THR A 394 -4.080 -7.374 0.222 1.00 15.00 C ATOM 474 C THR A 394 -4.999 -6.167 0.037 1.00 15.00 C ATOM 475 O THR A 394 -4.732 -5.092 0.569 1.00 15.00 O ATOM 476 CB THR A 394 -4.354 -8.027 1.592 1.00 15.00 C ATOM 477 OG1 THR A 394 -3.366 -9.033 1.854 1.00 15.00 O ATOM 478 CG2 THR A 394 -5.739 -8.657 1.635 1.00 15.00 C ATOM 0 H THR A 394 -2.237 -6.781 1.012 1.00 15.00 H new ATOM 0 HA THR A 394 -4.286 -8.096 -0.568 1.00 15.00 H new ATOM 0 HB THR A 394 -4.305 -7.249 2.354 1.00 15.00 H new ATOM 0 HG1 THR A 394 -3.542 -9.445 2.726 1.00 15.00 H new ATOM 0 HG21 THR A 394 -5.903 -9.109 2.613 1.00 15.00 H new ATOM 0 HG22 THR A 394 -6.493 -7.890 1.459 1.00 15.00 H new ATOM 0 HG23 THR A 394 -5.814 -9.424 0.864 1.00 15.00 H new ATOM 486 N ARG A 395 -6.068 -6.346 -0.734 1.00 15.00 N ATOM 487 CA ARG A 395 -7.050 -5.288 -0.942 1.00 15.00 C ATOM 488 C ARG A 395 -7.884 -5.070 0.319 1.00 15.00 C ATOM 489 O ARG A 395 -8.640 -5.952 0.726 1.00 15.00 O ATOM 490 CB ARG A 395 -7.979 -5.626 -2.115 1.00 15.00 C ATOM 491 CG ARG A 395 -9.107 -4.618 -2.299 1.00 15.00 C ATOM 492 CD ARG A 395 -8.565 -3.247 -2.657 1.00 15.00 C ATOM 493 NE ARG A 395 -9.466 -2.166 -2.260 1.00 15.00 N ATOM 494 CZ ARG A 395 -9.398 -0.934 -2.760 1.00 15.00 C ATOM 495 NH1 ARG A 395 -8.568 -0.667 -3.755 1.00 15.00 N1+ ATOM 496 NH2 ARG A 395 -10.178 0.031 -2.291 1.00 15.00 N ATOM 0 H ARG A 395 -6.276 -7.215 -1.225 1.00 15.00 H new ATOM 0 HA ARG A 395 -6.505 -4.373 -1.174 1.00 15.00 H new ATOM 0 HB2 ARG A 395 -7.392 -5.676 -3.032 1.00 15.00 H new ATOM 0 HB3 ARG A 395 -8.407 -6.616 -1.957 1.00 15.00 H new ATOM 0 HG2 ARG A 395 -9.781 -4.962 -3.084 1.00 15.00 H new ATOM 0 HG3 ARG A 395 -9.693 -4.552 -1.382 1.00 15.00 H new ATOM 0 HD2 ARG A 395 -7.598 -3.105 -2.174 1.00 15.00 H new ATOM 0 HD3 ARG A 395 -8.395 -3.197 -3.732 1.00 15.00 H new ATOM 0 HE ARG A 395 -10.184 -2.366 -1.564 1.00 15.00 H new ATOM 0 HH11 ARG A 395 -7.979 -1.406 -4.140 1.00 15.00 H new ATOM 0 HH12 ARG A 395 -8.517 0.277 -4.137 1.00 15.00 H new ATOM 0 HH21 ARG A 395 -10.839 -0.167 -1.540 1.00 15.00 H new ATOM 0 HH22 ARG A 395 -10.117 0.971 -2.682 1.00 15.00 H new ATOM 510 N PRO A 396 -7.754 -3.898 0.954 1.00 15.00 N ATOM 511 CA PRO A 396 -8.543 -3.550 2.128 1.00 15.00 C ATOM 512 C PRO A 396 -9.931 -3.039 1.755 1.00 15.00 C ATOM 513 O PRO A 396 -10.078 -1.977 1.144 1.00 15.00 O ATOM 514 CB PRO A 396 -7.717 -2.448 2.783 1.00 15.00 C ATOM 515 CG PRO A 396 -7.049 -1.763 1.642 1.00 15.00 C ATOM 516 CD PRO A 396 -6.816 -2.819 0.590 1.00 15.00 C ATOM 0 HA PRO A 396 -8.724 -4.406 2.778 1.00 15.00 H new ATOM 0 HB2 PRO A 396 -8.347 -1.760 3.347 1.00 15.00 H new ATOM 0 HB3 PRO A 396 -6.989 -2.859 3.482 1.00 15.00 H new ATOM 0 HG2 PRO A 396 -7.673 -0.958 1.253 1.00 15.00 H new ATOM 0 HG3 PRO A 396 -6.107 -1.313 1.956 1.00 15.00 H new ATOM 0 HD2 PRO A 396 -7.016 -2.437 -0.411 1.00 15.00 H new ATOM 0 HD3 PRO A 396 -5.784 -3.168 0.597 1.00 15.00 H new ATOM 588 N GLU B 205 4.644 -11.908 -2.313 1.00 15.00 N ATOM 589 CA GLU B 205 5.890 -11.223 -2.020 1.00 15.00 C ATOM 590 C GLU B 205 6.014 -10.953 -0.527 1.00 15.00 C ATOM 591 O GLU B 205 5.009 -10.876 0.184 1.00 15.00 O ATOM 592 CB GLU B 205 5.925 -9.890 -2.768 1.00 15.00 C ATOM 593 CG GLU B 205 5.875 -10.017 -4.281 1.00 15.00 C ATOM 594 CD GLU B 205 7.140 -10.618 -4.847 1.00 15.00 C ATOM 595 OE1 GLU B 205 8.211 -9.990 -4.697 1.00 15.00 O1- ATOM 596 OE2 GLU B 205 7.071 -11.715 -5.434 1.00 15.00 O ATOM 0 HA GLU B 205 6.718 -11.857 -2.338 1.00 15.00 H new ATOM 0 HB2 GLU B 205 5.083 -9.281 -2.439 1.00 15.00 H new ATOM 0 HB3 GLU B 205 6.833 -9.355 -2.490 1.00 15.00 H new ATOM 0 HG2 GLU B 205 5.023 -10.636 -4.564 1.00 15.00 H new ATOM 0 HG3 GLU B 205 5.714 -9.033 -4.721 1.00 15.00 H new ATOM 603 N SER B 206 7.246 -10.792 -0.066 1.00 15.00 N ATOM 604 CA SER B 206 7.504 -10.301 1.277 1.00 15.00 C ATOM 605 C SER B 206 6.880 -8.910 1.425 1.00 15.00 C ATOM 606 O SER B 206 6.685 -8.220 0.425 1.00 15.00 O ATOM 607 CB SER B 206 9.015 -10.239 1.513 1.00 15.00 C ATOM 608 OG SER B 206 9.621 -11.487 1.214 1.00 15.00 O ATOM 0 H SER B 206 8.086 -10.996 -0.607 1.00 15.00 H new ATOM 0 HA SER B 206 7.063 -10.971 2.015 1.00 15.00 H new ATOM 0 HB2 SER B 206 9.453 -9.458 0.892 1.00 15.00 H new ATOM 0 HB3 SER B 206 9.215 -9.971 2.550 1.00 15.00 H new ATOM 0 HG SER B 206 10.587 -11.427 1.369 1.00 15.00 H new ATOM 614 N PRO B 207 6.577 -8.472 2.660 1.00 15.00 N ATOM 615 CA PRO B 207 5.892 -7.193 2.909 1.00 15.00 C ATOM 616 C PRO B 207 6.522 -6.020 2.153 1.00 15.00 C ATOM 617 O PRO B 207 7.748 -5.899 2.098 1.00 15.00 O ATOM 618 CB PRO B 207 6.061 -7.001 4.413 1.00 15.00 C ATOM 619 CG PRO B 207 6.136 -8.382 4.950 1.00 15.00 C ATOM 620 CD PRO B 207 6.862 -9.191 3.914 1.00 15.00 C ATOM 0 HA PRO B 207 4.856 -7.217 2.570 1.00 15.00 H new ATOM 0 HB2 PRO B 207 6.963 -6.435 4.643 1.00 15.00 H new ATOM 0 HB3 PRO B 207 5.222 -6.452 4.841 1.00 15.00 H new ATOM 0 HG2 PRO B 207 6.666 -8.402 5.902 1.00 15.00 H new ATOM 0 HG3 PRO B 207 5.139 -8.785 5.131 1.00 15.00 H new ATOM 0 HD2 PRO B 207 7.932 -9.237 4.117 1.00 15.00 H new ATOM 0 HD3 PRO B 207 6.500 -10.218 3.880 1.00 15.00 H new ATOM 628 N PRO B 208 5.678 -5.147 1.559 1.00 15.00 N ATOM 629 CA PRO B 208 6.130 -4.015 0.731 1.00 15.00 C ATOM 630 C PRO B 208 7.216 -3.156 1.376 1.00 15.00 C ATOM 631 O PRO B 208 7.381 -3.142 2.600 1.00 15.00 O ATOM 632 CB PRO B 208 4.859 -3.189 0.553 1.00 15.00 C ATOM 633 CG PRO B 208 3.761 -4.180 0.625 1.00 15.00 C ATOM 634 CD PRO B 208 4.200 -5.202 1.632 1.00 15.00 C ATOM 0 HA PRO B 208 6.586 -4.372 -0.192 1.00 15.00 H new ATOM 0 HB2 PRO B 208 4.764 -2.434 1.333 1.00 15.00 H new ATOM 0 HB3 PRO B 208 4.857 -2.663 -0.402 1.00 15.00 H new ATOM 0 HG2 PRO B 208 2.827 -3.708 0.929 1.00 15.00 H new ATOM 0 HG3 PRO B 208 3.584 -4.640 -0.347 1.00 15.00 H new ATOM 0 HD2 PRO B 208 3.838 -4.961 2.632 1.00 15.00 H new ATOM 0 HD3 PRO B 208 3.823 -6.195 1.387 1.00 15.00 H new ATOM 642 N PRO B 209 7.942 -2.400 0.529 1.00 15.00 N ATOM 643 CA PRO B 209 9.017 -1.493 0.959 1.00 15.00 C ATOM 644 C PRO B 209 8.588 -0.580 2.112 1.00 15.00 C ATOM 645 O PRO B 209 7.447 -0.114 2.146 1.00 15.00 O ATOM 646 CB PRO B 209 9.280 -0.669 -0.305 1.00 15.00 C ATOM 647 CG PRO B 209 8.939 -1.589 -1.420 1.00 15.00 C ATOM 648 CD PRO B 209 7.759 -2.375 -0.936 1.00 15.00 C ATOM 0 HA PRO B 209 9.887 -2.029 1.337 1.00 15.00 H new ATOM 0 HB2 PRO B 209 8.665 0.230 -0.329 1.00 15.00 H new ATOM 0 HB3 PRO B 209 10.319 -0.345 -0.360 1.00 15.00 H new ATOM 0 HG2 PRO B 209 8.698 -1.035 -2.327 1.00 15.00 H new ATOM 0 HG3 PRO B 209 9.777 -2.244 -1.660 1.00 15.00 H new ATOM 0 HD2 PRO B 209 6.818 -1.901 -1.215 1.00 15.00 H new ATOM 0 HD3 PRO B 209 7.746 -3.381 -1.357 1.00 15.00 H new ATOM 656 N PRO B 210 9.514 -0.302 3.057 1.00 15.00 N ATOM 657 CA PRO B 210 9.232 0.516 4.244 1.00 15.00 C ATOM 658 C PRO B 210 8.530 1.831 3.915 1.00 15.00 C ATOM 659 O PRO B 210 9.023 2.641 3.130 1.00 15.00 O ATOM 660 CB PRO B 210 10.620 0.793 4.822 1.00 15.00 C ATOM 661 CG PRO B 210 11.449 -0.361 4.384 1.00 15.00 C ATOM 662 CD PRO B 210 10.908 -0.784 3.044 1.00 15.00 C ATOM 0 HA PRO B 210 8.555 0.002 4.927 1.00 15.00 H new ATOM 0 HB2 PRO B 210 11.023 1.734 4.449 1.00 15.00 H new ATOM 0 HB3 PRO B 210 10.588 0.868 5.909 1.00 15.00 H new ATOM 0 HG2 PRO B 210 12.499 -0.079 4.308 1.00 15.00 H new ATOM 0 HG3 PRO B 210 11.389 -1.178 5.103 1.00 15.00 H new ATOM 0 HD2 PRO B 210 11.476 -0.342 2.226 1.00 15.00 H new ATOM 0 HD3 PRO B 210 10.956 -1.866 2.917 1.00 15.00 H new ATOM 670 N TYR B 211 7.377 2.031 4.532 1.00 15.00 N ATOM 671 CA TYR B 211 6.562 3.205 4.278 1.00 15.00 C ATOM 672 C TYR B 211 6.878 4.304 5.285 1.00 15.00 C ATOM 673 O TYR B 211 6.563 4.180 6.472 1.00 15.00 O ATOM 674 CB TYR B 211 5.080 2.824 4.353 1.00 15.00 C ATOM 675 CG TYR B 211 4.129 3.923 3.939 1.00 15.00 C ATOM 676 CD1 TYR B 211 3.971 4.251 2.603 1.00 15.00 C ATOM 677 CD2 TYR B 211 3.372 4.613 4.880 1.00 15.00 C ATOM 678 CE1 TYR B 211 3.087 5.232 2.211 1.00 15.00 C ATOM 679 CE2 TYR B 211 2.489 5.602 4.494 1.00 15.00 C ATOM 680 CZ TYR B 211 2.350 5.904 3.157 1.00 15.00 C ATOM 681 OH TYR B 211 1.462 6.870 2.764 1.00 15.00 O ATOM 0 H TYR B 211 6.983 1.388 5.219 1.00 15.00 H new ATOM 0 HA TYR B 211 6.786 3.584 3.281 1.00 15.00 H new ATOM 0 HB2 TYR B 211 4.909 1.954 3.718 1.00 15.00 H new ATOM 0 HB3 TYR B 211 4.846 2.524 5.375 1.00 15.00 H new ATOM 0 HD1 TYR B 211 4.550 3.729 1.856 1.00 15.00 H new ATOM 0 HD2 TYR B 211 3.476 4.372 5.928 1.00 15.00 H new ATOM 0 HE1 TYR B 211 2.973 5.472 1.164 1.00 15.00 H new ATOM 0 HE2 TYR B 211 1.912 6.135 5.235 1.00 15.00 H new ATOM 0 HH TYR B 211 0.593 6.707 3.187 1.00 15.00 H new ATOM 691 N SER B 212 7.533 5.365 4.826 1.00 15.00 N ATOM 692 CA SER B 212 7.844 6.483 5.704 1.00 15.00 C ATOM 693 C SER B 212 6.775 7.565 5.583 1.00 15.00 C ATOM 694 O SER B 212 5.908 7.698 6.446 1.00 15.00 O ATOM 695 CB SER B 212 9.218 7.058 5.344 1.00 15.00 C ATOM 696 OG SER B 212 10.168 6.022 5.156 1.00 15.00 O ATOM 0 H SER B 212 7.854 5.473 3.864 1.00 15.00 H new ATOM 0 HA SER B 212 7.864 6.128 6.734 1.00 15.00 H new ATOM 0 HB2 SER B 212 9.140 7.654 4.435 1.00 15.00 H new ATOM 0 HB3 SER B 212 9.555 7.727 6.136 1.00 15.00 H new ATOM 0 HG SER B 212 11.037 6.413 4.925 1.00 15.00 H new ATOM 702 N ARG B 213 6.819 8.305 4.488 1.00 15.00 N ATOM 703 CA ARG B 213 5.834 9.345 4.227 1.00 15.00 C ATOM 704 C ARG B 213 5.084 9.071 2.928 1.00 15.00 C ATOM 705 O ARG B 213 3.857 9.072 2.897 1.00 15.00 O ATOM 706 CB ARG B 213 6.504 10.718 4.171 1.00 15.00 C ATOM 707 CG ARG B 213 7.199 11.104 5.466 1.00 15.00 C ATOM 708 CD ARG B 213 7.872 12.463 5.359 1.00 15.00 C ATOM 709 NE ARG B 213 8.903 12.493 4.318 1.00 15.00 N ATOM 710 CZ ARG B 213 9.757 13.504 4.146 1.00 15.00 C ATOM 711 NH1 ARG B 213 9.731 14.546 4.969 1.00 15.00 N1+ ATOM 712 NH2 ARG B 213 10.646 13.461 3.159 1.00 15.00 N ATOM 0 H ARG B 213 7.529 8.205 3.762 1.00 15.00 H new ATOM 0 HA ARG B 213 5.115 9.340 5.046 1.00 15.00 H new ATOM 0 HB2 ARG B 213 7.232 10.726 3.360 1.00 15.00 H new ATOM 0 HB3 ARG B 213 5.753 11.471 3.932 1.00 15.00 H new ATOM 0 HG2 ARG B 213 6.472 11.121 6.278 1.00 15.00 H new ATOM 0 HG3 ARG B 213 7.943 10.348 5.719 1.00 15.00 H new ATOM 0 HD2 ARG B 213 7.120 13.222 5.144 1.00 15.00 H new ATOM 0 HD3 ARG B 213 8.320 12.720 6.319 1.00 15.00 H new ATOM 0 HE ARG B 213 8.972 11.694 3.688 1.00 15.00 H new ATOM 0 HH11 ARG B 213 9.057 14.575 5.734 1.00 15.00 H new ATOM 0 HH12 ARG B 213 10.385 15.318 4.836 1.00 15.00 H new ATOM 0 HH21 ARG B 213 10.675 12.656 2.534 1.00 15.00 H new ATOM 0 HH22 ARG B 213 11.299 14.233 3.027 1.00 15.00 H new ATOM 726 N TYR B 214 5.836 8.862 1.853 1.00 15.00 N ATOM 727 CA TYR B 214 5.260 8.597 0.545 1.00 15.00 C ATOM 728 C TYR B 214 5.610 7.178 0.109 1.00 15.00 C ATOM 729 O TYR B 214 6.731 6.715 0.340 1.00 15.00 O ATOM 730 CB TYR B 214 5.797 9.607 -0.476 1.00 15.00 C ATOM 731 CG TYR B 214 5.790 11.035 0.026 1.00 15.00 C ATOM 732 CD1 TYR B 214 4.600 11.731 0.201 1.00 15.00 C ATOM 733 CD2 TYR B 214 6.980 11.679 0.342 1.00 15.00 C ATOM 734 CE1 TYR B 214 4.598 13.032 0.674 1.00 15.00 C ATOM 735 CE2 TYR B 214 6.985 12.976 0.819 1.00 15.00 C ATOM 736 CZ TYR B 214 5.792 13.649 0.982 1.00 15.00 C ATOM 737 OH TYR B 214 5.795 14.939 1.467 1.00 15.00 O ATOM 0 H TYR B 214 6.856 8.872 1.866 1.00 15.00 H new ATOM 0 HA TYR B 214 4.176 8.696 0.603 1.00 15.00 H new ATOM 0 HB2 TYR B 214 6.816 9.331 -0.747 1.00 15.00 H new ATOM 0 HB3 TYR B 214 5.198 9.547 -1.385 1.00 15.00 H new ATOM 0 HD1 TYR B 214 3.663 11.250 -0.036 1.00 15.00 H new ATOM 0 HD2 TYR B 214 7.917 11.157 0.213 1.00 15.00 H new ATOM 0 HE1 TYR B 214 3.665 13.561 0.801 1.00 15.00 H new ATOM 0 HE2 TYR B 214 7.919 13.461 1.063 1.00 15.00 H new ATOM 0 HH TYR B 214 6.718 15.224 1.634 1.00 15.00 H new ATOM 747 N PRO B 215 4.662 6.475 -0.529 1.00 15.00 N ATOM 748 CA PRO B 215 4.871 5.099 -0.988 1.00 15.00 C ATOM 749 C PRO B 215 5.848 5.019 -2.159 1.00 15.00 C ATOM 750 O PRO B 215 5.723 5.751 -3.143 1.00 15.00 O ATOM 751 CB PRO B 215 3.473 4.650 -1.419 1.00 15.00 C ATOM 752 CG PRO B 215 2.748 5.908 -1.749 1.00 15.00 C ATOM 753 CD PRO B 215 3.309 6.967 -0.842 1.00 15.00 C ATOM 0 HA PRO B 215 5.311 4.473 -0.212 1.00 15.00 H new ATOM 0 HB2 PRO B 215 3.521 3.984 -2.281 1.00 15.00 H new ATOM 0 HB3 PRO B 215 2.971 4.103 -0.621 1.00 15.00 H new ATOM 0 HG2 PRO B 215 2.891 6.176 -2.796 1.00 15.00 H new ATOM 0 HG3 PRO B 215 1.675 5.791 -1.594 1.00 15.00 H new ATOM 0 HD2 PRO B 215 3.340 7.940 -1.333 1.00 15.00 H new ATOM 0 HD3 PRO B 215 2.707 7.083 0.059 1.00 15.00 H new ATOM 761 N MET B 216 6.816 4.118 -2.049 1.00 15.00 N ATOM 762 CA MET B 216 7.850 3.978 -3.063 1.00 15.00 C ATOM 763 C MET B 216 8.238 2.510 -3.225 1.00 15.00 C ATOM 764 O MET B 216 8.367 1.785 -2.239 1.00 15.00 O ATOM 765 CB MET B 216 9.077 4.812 -2.675 1.00 15.00 C ATOM 766 CG MET B 216 9.734 4.363 -1.378 1.00 15.00 C ATOM 767 SD MET B 216 10.985 5.517 -0.784 1.00 15.00 S ATOM 768 CE MET B 216 9.975 6.959 -0.463 1.00 15.00 C ATOM 0 H MET B 216 6.906 3.472 -1.265 1.00 15.00 H new ATOM 0 HA MET B 216 7.462 4.340 -4.015 1.00 15.00 H new ATOM 0 HB2 MET B 216 9.810 4.761 -3.480 1.00 15.00 H new ATOM 0 HB3 MET B 216 8.780 5.857 -2.580 1.00 15.00 H new ATOM 0 HG2 MET B 216 8.968 4.241 -0.612 1.00 15.00 H new ATOM 0 HG3 MET B 216 10.192 3.386 -1.529 1.00 15.00 H new ATOM 0 HE1 MET B 216 10.240 7.752 -1.162 1.00 15.00 H new ATOM 0 HE2 MET B 216 8.923 6.702 -0.588 1.00 15.00 H new ATOM 0 HE3 MET B 216 10.146 7.303 0.557 1.00 15.00 H new ATOM 778 N ASP B 217 8.417 2.088 -4.466 1.00 15.00 N ATOM 779 CA ASP B 217 8.841 0.726 -4.773 1.00 15.00 C ATOM 780 C ASP B 217 9.982 0.770 -5.782 1.00 15.00 C ATOM 781 O ASP B 217 9.720 1.088 -6.963 1.00 15.00 O ATOM 782 CB ASP B 217 7.664 -0.093 -5.321 1.00 15.00 C ATOM 783 CG ASP B 217 8.054 -1.500 -5.747 1.00 15.00 C ATOM 784 OD1 ASP B 217 8.054 -2.418 -4.893 1.00 15.00 O1- ATOM 785 OD2 ASP B 217 8.341 -1.703 -6.946 1.00 15.00 O ATOM 786 OXT ASP B 217 11.142 0.544 -5.385 1.00 15.00 O ATOM 0 H ASP B 217 8.274 2.675 -5.288 1.00 15.00 H new ATOM 0 HA ASP B 217 9.189 0.242 -3.860 1.00 15.00 H new ATOM 0 HB2 ASP B 217 6.887 -0.154 -4.559 1.00 15.00 H new ATOM 0 HB3 ASP B 217 7.233 0.431 -6.174 1.00 15.00 H new