USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 261 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 448 TYR OH : rot 150:sc= 0.859 USER MOD Set 1.2: A 450 ASN : amide:sc= 0.948 K(o=1.8,f=1.3) USER MOD Single : A 433 SER OG : rot -36:sc= 0.296 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 174:sc= -1.22 (180deg=-1.55) USER MOD Single : A 440 THR OG1 : rot 172:sc= -2.92! USER MOD Single : A 444 LYS NZ :NH3+ 166:sc= 1.18 (180deg=1.05) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0.0711 USER MOD Single : A 446 TYR OH : rot 110:sc= -1.66! USER MOD Single : A 447 TYR OH : rot -133:sc= 1.21 USER MOD Single : A 449 ASN : amide:sc= -7.03! C(o=-7!,f=-11!) USER MOD Single : A 452 THR OG1 : rot 116:sc= 1.13 USER MOD Single : A 455 SER OG : rot 180:sc= 1.02 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ -138:sc= -1.14 (180deg=-3.24!) USER MOD Single : A 461 GLN :FLIP amide:sc= -1.94! C(o=-3.2!,f=-1.9!) USER MOD Single : A 464 LYS NZ :NH3+ 167:sc= -0.0151 (180deg=-0.209) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 0.540 9.914 -4.020 1.00 15.00 N ATOM 2 CA SER A 433 1.986 9.602 -4.077 1.00 15.00 C ATOM 3 C SER A 433 2.466 9.041 -2.738 1.00 15.00 C ATOM 4 O SER A 433 3.635 8.689 -2.579 1.00 15.00 O ATOM 5 CB SER A 433 2.770 10.872 -4.434 1.00 15.00 C ATOM 6 OG SER A 433 4.158 10.613 -4.613 1.00 15.00 O ATOM 0 HA SER A 433 2.157 8.847 -4.844 1.00 15.00 H new ATOM 0 HB2 SER A 433 2.362 11.304 -5.348 1.00 15.00 H new ATOM 0 HB3 SER A 433 2.639 11.612 -3.645 1.00 15.00 H new ATOM 0 HG SER A 433 4.446 9.921 -3.981 1.00 15.00 H new ATOM 12 N GLU A 434 1.559 8.960 -1.771 1.00 15.00 N ATOM 13 CA GLU A 434 1.912 8.497 -0.437 1.00 15.00 C ATOM 14 C GLU A 434 1.482 7.054 -0.241 1.00 15.00 C ATOM 15 O GLU A 434 1.901 6.394 0.714 1.00 15.00 O ATOM 16 CB GLU A 434 1.258 9.366 0.641 1.00 15.00 C ATOM 17 CG GLU A 434 1.303 10.861 0.357 1.00 15.00 C ATOM 18 CD GLU A 434 0.172 11.319 -0.546 1.00 15.00 C ATOM 19 OE1 GLU A 434 -0.934 11.581 -0.029 1.00 15.00 O ATOM 20 OE2 GLU A 434 0.384 11.422 -1.772 1.00 15.00 O1- ATOM 0 H GLU A 434 0.577 9.209 -1.887 1.00 15.00 H new ATOM 0 HA GLU A 434 2.995 8.571 -0.342 1.00 15.00 H new ATOM 0 HB2 GLU A 434 0.218 9.061 0.754 1.00 15.00 H new ATOM 0 HB3 GLU A 434 1.752 9.175 1.594 1.00 15.00 H new ATOM 0 HG2 GLU A 434 1.255 11.407 1.299 1.00 15.00 H new ATOM 0 HG3 GLU A 434 2.257 11.110 -0.107 1.00 15.00 H new ATOM 27 N TRP A 435 0.618 6.587 -1.130 1.00 15.00 N ATOM 28 CA TRP A 435 0.112 5.228 -1.070 1.00 15.00 C ATOM 29 C TRP A 435 0.537 4.476 -2.321 1.00 15.00 C ATOM 30 O TRP A 435 -0.042 4.659 -3.394 1.00 15.00 O ATOM 31 CB TRP A 435 -1.420 5.218 -0.952 1.00 15.00 C ATOM 32 CG TRP A 435 -1.948 6.112 0.130 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.655 7.270 -0.033 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.800 5.931 1.540 1.00 15.00 C ATOM 35 NE1 TRP A 435 -2.955 7.814 1.192 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.444 7.011 2.172 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.189 4.959 2.331 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.491 7.146 3.557 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.235 5.097 3.702 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.880 6.183 4.305 1.00 15.00 C ATOM 0 H TRP A 435 0.251 7.137 -1.907 1.00 15.00 H new ATOM 0 HA TRP A 435 0.525 4.740 -0.187 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.851 5.523 -1.906 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.754 4.198 -0.763 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.937 7.695 -0.985 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.475 8.678 1.345 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.690 4.115 1.879 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.993 7.982 4.022 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.763 4.351 4.324 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.894 6.260 5.382 1.00 15.00 H new ATOM 51 N THR A 436 1.582 3.675 -2.200 1.00 15.00 N ATOM 52 CA THR A 436 2.077 2.919 -3.333 1.00 15.00 C ATOM 53 C THR A 436 1.409 1.559 -3.409 1.00 15.00 C ATOM 54 O THR A 436 1.764 0.647 -2.664 1.00 15.00 O ATOM 55 CB THR A 436 3.606 2.723 -3.267 1.00 15.00 C ATOM 56 OG1 THR A 436 4.263 3.999 -3.301 1.00 15.00 O ATOM 57 CG2 THR A 436 4.102 1.848 -4.421 1.00 15.00 C ATOM 0 H THR A 436 2.100 3.533 -1.333 1.00 15.00 H new ATOM 0 HA THR A 436 1.836 3.497 -4.225 1.00 15.00 H new ATOM 0 HB THR A 436 3.845 2.217 -2.332 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.233 3.869 -3.257 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.183 1.728 -4.348 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.624 0.870 -4.368 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.853 2.322 -5.370 1.00 15.00 H new ATOM 65 N GLU A 437 0.427 1.432 -4.286 1.00 15.00 N ATOM 66 CA GLU A 437 -0.115 0.130 -4.597 1.00 15.00 C ATOM 67 C GLU A 437 0.665 -0.453 -5.757 1.00 15.00 C ATOM 68 O GLU A 437 0.399 -0.144 -6.919 1.00 15.00 O ATOM 69 CB GLU A 437 -1.596 0.181 -4.967 1.00 15.00 C ATOM 70 CG GLU A 437 -2.177 -1.203 -5.205 1.00 15.00 C ATOM 71 CD GLU A 437 -3.470 -1.178 -5.983 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.519 -0.832 -5.398 1.00 15.00 O ATOM 73 OE2 GLU A 437 -3.446 -1.526 -7.182 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.004 2.208 -4.788 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.026 -0.489 -3.704 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.151 0.674 -4.169 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.724 0.786 -5.865 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -1.448 -1.809 -5.743 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.348 -1.689 -4.244 1.00 15.00 H new ATOM 80 N ARG A 438 1.670 -1.239 -5.439 1.00 15.00 N ATOM 81 CA ARG A 438 2.462 -1.864 -6.470 1.00 15.00 C ATOM 82 C ARG A 438 2.098 -3.329 -6.568 1.00 15.00 C ATOM 83 O ARG A 438 2.247 -4.091 -5.609 1.00 15.00 O ATOM 84 CB ARG A 438 3.955 -1.687 -6.200 1.00 15.00 C ATOM 85 CG ARG A 438 4.832 -2.217 -7.321 1.00 15.00 C ATOM 86 CD ARG A 438 6.299 -1.924 -7.065 1.00 15.00 C ATOM 87 NE ARG A 438 7.163 -2.520 -8.080 1.00 15.00 N ATOM 88 CZ ARG A 438 8.163 -3.354 -7.804 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.431 -3.671 -6.545 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.894 -3.861 -8.788 1.00 15.00 N ATOM 0 H ARG A 438 1.955 -1.458 -4.484 1.00 15.00 H new ATOM 0 HA ARG A 438 2.246 -1.381 -7.423 1.00 15.00 H new ATOM 0 HB2 ARG A 438 4.168 -0.628 -6.050 1.00 15.00 H new ATOM 0 HB3 ARG A 438 4.213 -2.198 -5.273 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.687 -3.293 -7.421 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.529 -1.766 -8.266 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.455 -0.845 -7.045 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.578 -2.305 -6.083 1.00 15.00 H new ATOM 0 HE ARG A 438 6.990 -2.284 -9.057 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.871 -3.276 -5.789 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.197 -4.310 -6.332 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.690 -3.612 -9.756 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.660 -4.500 -8.577 1.00 15.00 H new ATOM 104 N LYS A 439 1.597 -3.714 -7.724 1.00 15.00 N ATOM 105 CA LYS A 439 1.192 -5.082 -7.946 1.00 15.00 C ATOM 106 C LYS A 439 2.363 -5.889 -8.490 1.00 15.00 C ATOM 107 O LYS A 439 2.801 -5.699 -9.625 1.00 15.00 O ATOM 108 CB LYS A 439 -0.029 -5.163 -8.881 1.00 15.00 C ATOM 109 CG LYS A 439 0.083 -4.340 -10.161 1.00 15.00 C ATOM 110 CD LYS A 439 -0.351 -2.889 -9.961 1.00 15.00 C ATOM 111 CE LYS A 439 -1.860 -2.701 -10.126 1.00 15.00 C ATOM 112 NZ LYS A 439 -2.653 -3.367 -9.059 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.461 -3.096 -8.524 1.00 15.00 H new ATOM 0 HA LYS A 439 0.890 -5.512 -6.991 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.192 -6.206 -9.151 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.911 -4.834 -8.331 1.00 15.00 H new ATOM 0 HG2 LYS A 439 1.114 -4.362 -10.515 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.531 -4.796 -10.938 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.054 -2.558 -8.966 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.171 -2.255 -10.677 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.089 -1.635 -10.128 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.165 -3.095 -11.096 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.657 -3.120 -9.167 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -2.540 -4.398 -9.135 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.317 -3.050 -8.127 1.00 15.00 H new ATOM 126 N THR A 440 2.890 -6.761 -7.651 1.00 15.00 N ATOM 127 CA THR A 440 4.002 -7.618 -8.035 1.00 15.00 C ATOM 128 C THR A 440 3.497 -8.928 -8.638 1.00 15.00 C ATOM 129 O THR A 440 2.417 -9.412 -8.278 1.00 15.00 O ATOM 130 CB THR A 440 4.934 -7.911 -6.840 1.00 15.00 C ATOM 131 OG1 THR A 440 4.177 -8.406 -5.734 1.00 15.00 O ATOM 132 CG2 THR A 440 5.687 -6.660 -6.417 1.00 15.00 C ATOM 0 H THR A 440 2.566 -6.897 -6.694 1.00 15.00 H new ATOM 0 HA THR A 440 4.577 -7.081 -8.789 1.00 15.00 H new ATOM 0 HB THR A 440 5.656 -8.665 -7.155 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.787 -8.709 -5.030 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.336 -6.894 -5.573 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.290 -6.299 -7.250 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.975 -5.889 -6.124 1.00 15.00 H new ATOM 140 N ALA A 441 4.294 -9.489 -9.552 1.00 15.00 N ATOM 141 CA ALA A 441 3.876 -10.600 -10.413 1.00 15.00 C ATOM 142 C ALA A 441 3.457 -11.844 -9.636 1.00 15.00 C ATOM 143 O ALA A 441 2.774 -12.713 -10.178 1.00 15.00 O ATOM 144 CB ALA A 441 4.999 -10.952 -11.378 1.00 15.00 C ATOM 0 H ALA A 441 5.253 -9.184 -9.717 1.00 15.00 H new ATOM 0 HA ALA A 441 2.995 -10.260 -10.957 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.685 -11.778 -12.016 1.00 15.00 H new ATOM 0 HB2 ALA A 441 5.233 -10.085 -11.996 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.884 -11.246 -10.814 1.00 15.00 H new ATOM 150 N ASP A 442 3.855 -11.932 -8.375 1.00 15.00 N ATOM 151 CA ASP A 442 3.434 -13.039 -7.522 1.00 15.00 C ATOM 152 C ASP A 442 1.923 -12.998 -7.288 1.00 15.00 C ATOM 153 O ASP A 442 1.321 -13.957 -6.804 1.00 15.00 O ATOM 154 CB ASP A 442 4.180 -12.997 -6.186 1.00 15.00 C ATOM 155 CG ASP A 442 3.703 -14.056 -5.214 1.00 15.00 C ATOM 156 OD1 ASP A 442 4.024 -15.246 -5.416 1.00 15.00 O ATOM 157 OD2 ASP A 442 3.014 -13.700 -4.236 1.00 15.00 O1- ATOM 0 H ASP A 442 4.466 -11.254 -7.919 1.00 15.00 H new ATOM 0 HA ASP A 442 3.678 -13.973 -8.029 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.247 -13.130 -6.366 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.053 -12.013 -5.735 1.00 15.00 H new ATOM 162 N GLY A 443 1.309 -11.885 -7.660 1.00 15.00 N ATOM 163 CA GLY A 443 -0.110 -11.711 -7.446 1.00 15.00 C ATOM 164 C GLY A 443 -0.395 -11.081 -6.105 1.00 15.00 C ATOM 165 O GLY A 443 -1.468 -11.270 -5.529 1.00 15.00 O ATOM 0 H GLY A 443 1.773 -11.095 -8.109 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.524 -11.087 -8.238 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.609 -12.678 -7.508 1.00 15.00 H new ATOM 169 N LYS A 444 0.571 -10.324 -5.607 1.00 15.00 N ATOM 170 CA LYS A 444 0.422 -9.661 -4.323 1.00 15.00 C ATOM 171 C LYS A 444 0.561 -8.151 -4.478 1.00 15.00 C ATOM 172 O LYS A 444 1.580 -7.645 -4.962 1.00 15.00 O ATOM 173 CB LYS A 444 1.433 -10.192 -3.292 1.00 15.00 C ATOM 174 CG LYS A 444 2.878 -10.206 -3.773 1.00 15.00 C ATOM 175 CD LYS A 444 3.862 -10.112 -2.613 1.00 15.00 C ATOM 176 CE LYS A 444 3.793 -11.316 -1.685 1.00 15.00 C ATOM 177 NZ LYS A 444 4.332 -12.544 -2.321 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.463 -10.155 -6.072 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.579 -9.883 -3.952 1.00 15.00 H new ATOM 0 HB2 LYS A 444 1.369 -9.581 -2.392 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.147 -11.206 -3.011 1.00 15.00 H new ATOM 0 HG2 LYS A 444 3.065 -11.121 -4.335 1.00 15.00 H new ATOM 0 HG3 LYS A 444 3.042 -9.373 -4.457 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.874 -10.020 -3.007 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.659 -9.206 -2.042 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.354 -11.104 -0.775 1.00 15.00 H new ATOM 0 HE3 LYS A 444 2.758 -11.486 -1.389 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 4.487 -13.272 -1.594 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 3.653 -12.897 -3.025 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 5.234 -12.325 -2.789 1.00 15.00 H new ATOM 191 N THR A 445 -0.484 -7.444 -4.089 1.00 15.00 N ATOM 192 CA THR A 445 -0.470 -5.995 -4.064 1.00 15.00 C ATOM 193 C THR A 445 0.014 -5.500 -2.715 1.00 15.00 C ATOM 194 O THR A 445 -0.648 -5.719 -1.701 1.00 15.00 O ATOM 195 CB THR A 445 -1.879 -5.429 -4.312 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.864 -6.361 -3.842 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.109 -5.126 -5.780 1.00 15.00 C ATOM 0 H THR A 445 -1.364 -7.858 -3.782 1.00 15.00 H new ATOM 0 HA THR A 445 0.202 -5.656 -4.852 1.00 15.00 H new ATOM 0 HB THR A 445 -1.968 -4.492 -3.762 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.760 -5.997 -4.000 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.115 -4.728 -5.916 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.379 -4.391 -6.119 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.999 -6.041 -6.362 1.00 15.00 H new ATOM 205 N TYR A 446 1.172 -4.861 -2.684 1.00 15.00 N ATOM 206 CA TYR A 446 1.649 -4.300 -1.438 1.00 15.00 C ATOM 207 C TYR A 446 1.497 -2.809 -1.440 1.00 15.00 C ATOM 208 O TYR A 446 1.761 -2.142 -2.444 1.00 15.00 O ATOM 209 CB TYR A 446 3.101 -4.665 -1.137 1.00 15.00 C ATOM 210 CG TYR A 446 4.171 -3.964 -1.950 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.542 -4.416 -3.210 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.843 -2.866 -1.424 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.551 -3.792 -3.922 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.846 -2.233 -2.132 1.00 15.00 C ATOM 215 CZ TYR A 446 6.199 -2.701 -3.378 1.00 15.00 C ATOM 216 OH TYR A 446 7.207 -2.080 -4.085 1.00 15.00 O ATOM 0 H TYR A 446 1.784 -4.721 -3.488 1.00 15.00 H new ATOM 0 HA TYR A 446 1.034 -4.736 -0.651 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.289 -4.462 -0.083 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.217 -5.739 -1.280 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.035 -5.267 -3.640 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.576 -2.501 -0.443 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.831 -4.157 -4.899 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.350 -1.376 -1.711 1.00 15.00 H new ATOM 0 HH TYR A 446 6.902 -1.198 -4.384 1.00 15.00 H new ATOM 226 N TYR A 447 1.080 -2.294 -0.313 1.00 15.00 N ATOM 227 CA TYR A 447 0.988 -0.880 -0.135 1.00 15.00 C ATOM 228 C TYR A 447 2.127 -0.403 0.752 1.00 15.00 C ATOM 229 O TYR A 447 2.135 -0.618 1.963 1.00 15.00 O ATOM 230 CB TYR A 447 -0.372 -0.492 0.451 1.00 15.00 C ATOM 231 CG TYR A 447 -1.555 -0.799 -0.453 1.00 15.00 C ATOM 232 CD1 TYR A 447 -2.010 -2.104 -0.632 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.229 0.221 -1.116 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.097 -2.381 -1.444 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.321 -0.049 -1.925 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.750 -1.352 -2.086 1.00 15.00 C ATOM 237 OH TYR A 447 -4.842 -1.626 -2.880 1.00 15.00 O ATOM 0 H TYR A 447 0.798 -2.844 0.499 1.00 15.00 H new ATOM 0 HA TYR A 447 1.074 -0.392 -1.106 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.509 -1.014 1.398 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.367 0.575 0.673 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.505 -2.915 -0.128 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -1.895 1.241 -0.998 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.431 -3.400 -1.573 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.835 0.757 -2.428 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.754 -1.151 -3.732 1.00 15.00 H new ATOM 247 N TYR A 448 3.112 0.194 0.122 1.00 15.00 N ATOM 248 CA TYR A 448 4.157 0.891 0.839 1.00 15.00 C ATOM 249 C TYR A 448 3.743 2.341 1.064 1.00 15.00 C ATOM 250 O TYR A 448 3.490 3.104 0.126 1.00 15.00 O ATOM 251 CB TYR A 448 5.479 0.816 0.054 1.00 15.00 C ATOM 252 CG TYR A 448 6.391 2.008 0.264 1.00 15.00 C ATOM 253 CD1 TYR A 448 7.179 2.129 1.402 1.00 15.00 C ATOM 254 CD2 TYR A 448 6.440 3.030 -0.679 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.987 3.235 1.591 1.00 15.00 C ATOM 256 CE2 TYR A 448 7.248 4.132 -0.497 1.00 15.00 C ATOM 257 CZ TYR A 448 8.016 4.233 0.642 1.00 15.00 C ATOM 258 OH TYR A 448 8.808 5.341 0.834 1.00 15.00 O ATOM 0 H TYR A 448 3.212 0.211 -0.893 1.00 15.00 H new ATOM 0 HA TYR A 448 4.310 0.416 1.808 1.00 15.00 H new ATOM 0 HB2 TYR A 448 6.011 -0.090 0.344 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.254 0.727 -1.009 1.00 15.00 H new ATOM 0 HD1 TYR A 448 7.160 1.349 2.149 1.00 15.00 H new ATOM 0 HD2 TYR A 448 5.834 2.959 -1.570 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.594 3.316 2.481 1.00 15.00 H new ATOM 0 HE2 TYR A 448 7.279 4.912 -1.243 1.00 15.00 H new ATOM 0 HH TYR A 448 9.095 5.693 -0.035 1.00 15.00 H new ATOM 268 N ASN A 449 3.637 2.677 2.337 1.00 15.00 N ATOM 269 CA ASN A 449 3.194 3.981 2.791 1.00 15.00 C ATOM 270 C ASN A 449 4.370 4.914 3.022 1.00 15.00 C ATOM 271 O ASN A 449 5.333 4.554 3.701 1.00 15.00 O ATOM 272 CB ASN A 449 2.407 3.814 4.093 1.00 15.00 C ATOM 273 CG ASN A 449 2.323 5.092 4.898 1.00 15.00 C ATOM 274 OD1 ASN A 449 3.171 5.371 5.742 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.309 5.885 4.631 1.00 15.00 N ATOM 0 H ASN A 449 3.861 2.037 3.099 1.00 15.00 H new ATOM 0 HA ASN A 449 2.562 4.421 2.020 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.399 3.470 3.861 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.877 3.039 4.699 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.206 6.767 5.132 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.625 5.618 3.923 1.00 15.00 H new ATOM 282 N ASN A 450 4.274 6.120 2.484 1.00 15.00 N ATOM 283 CA ASN A 450 5.310 7.124 2.683 1.00 15.00 C ATOM 284 C ASN A 450 4.865 8.162 3.720 1.00 15.00 C ATOM 285 O ASN A 450 5.619 9.063 4.073 1.00 15.00 O ATOM 286 CB ASN A 450 5.651 7.799 1.350 1.00 15.00 C ATOM 287 CG ASN A 450 6.910 8.651 1.412 1.00 15.00 C ATOM 288 OD1 ASN A 450 6.853 9.857 1.654 1.00 15.00 O ATOM 289 ND2 ASN A 450 8.057 8.027 1.192 1.00 15.00 N ATOM 0 H ASN A 450 3.491 6.428 1.907 1.00 15.00 H new ATOM 0 HA ASN A 450 6.206 6.632 3.062 1.00 15.00 H new ATOM 0 HB2 ASN A 450 5.776 7.033 0.584 1.00 15.00 H new ATOM 0 HB3 ASN A 450 4.813 8.424 1.042 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.934 8.547 1.220 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.063 7.026 0.995 1.00 15.00 H new ATOM 296 N ARG A 451 3.635 8.022 4.223 1.00 15.00 N ATOM 297 CA ARG A 451 3.115 8.951 5.229 1.00 15.00 C ATOM 298 C ARG A 451 3.888 8.834 6.539 1.00 15.00 C ATOM 299 O ARG A 451 4.348 9.830 7.090 1.00 15.00 O ATOM 300 CB ARG A 451 1.623 8.732 5.487 1.00 15.00 C ATOM 301 CG ARG A 451 0.725 9.274 4.386 1.00 15.00 C ATOM 302 CD ARG A 451 0.735 10.794 4.357 1.00 15.00 C ATOM 303 NE ARG A 451 -0.074 11.325 3.259 1.00 15.00 N ATOM 304 CZ ARG A 451 -0.770 12.461 3.315 1.00 15.00 C ATOM 305 NH1 ARG A 451 -0.770 13.197 4.419 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -1.457 12.861 2.253 1.00 15.00 N ATOM 0 H ARG A 451 2.987 7.282 3.953 1.00 15.00 H new ATOM 0 HA ARG A 451 3.249 9.956 4.828 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.436 7.664 5.603 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.353 9.207 6.430 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.056 8.888 3.422 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.294 8.919 4.538 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.357 11.178 5.305 1.00 15.00 H new ATOM 0 HD3 ARG A 451 1.761 11.148 4.256 1.00 15.00 H new ATOM 0 HE ARG A 451 -0.108 10.789 2.392 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.235 12.895 5.233 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.305 14.065 4.453 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.451 12.301 1.401 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.992 13.729 2.289 1.00 15.00 H new ATOM 320 N THR A 452 4.001 7.618 7.042 1.00 15.00 N ATOM 321 CA THR A 452 4.718 7.368 8.280 1.00 15.00 C ATOM 322 C THR A 452 5.883 6.408 8.043 1.00 15.00 C ATOM 323 O THR A 452 6.614 6.065 8.973 1.00 15.00 O ATOM 324 CB THR A 452 3.784 6.759 9.340 1.00 15.00 C ATOM 325 OG1 THR A 452 2.447 7.252 9.165 1.00 15.00 O ATOM 326 CG2 THR A 452 4.264 7.093 10.741 1.00 15.00 C ATOM 0 H THR A 452 3.603 6.784 6.610 1.00 15.00 H new ATOM 0 HA THR A 452 5.098 8.325 8.638 1.00 15.00 H new ATOM 0 HB THR A 452 3.793 5.676 9.214 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.854 6.510 8.922 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.587 6.651 11.472 1.00 15.00 H new ATOM 0 HG22 THR A 452 5.267 6.693 10.887 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.283 8.175 10.871 1.00 15.00 H new ATOM 334 N LEU A 453 6.037 5.981 6.788 1.00 15.00 N ATOM 335 CA LEU A 453 6.939 4.883 6.440 1.00 15.00 C ATOM 336 C LEU A 453 6.411 3.584 7.028 1.00 15.00 C ATOM 337 O LEU A 453 6.888 3.095 8.054 1.00 15.00 O ATOM 338 CB LEU A 453 8.387 5.148 6.883 1.00 15.00 C ATOM 339 CG LEU A 453 9.277 5.861 5.858 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.780 4.860 4.832 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.532 6.994 5.167 1.00 15.00 C ATOM 0 H LEU A 453 5.544 6.383 5.991 1.00 15.00 H new ATOM 0 HA LEU A 453 6.965 4.801 5.353 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.365 5.745 7.795 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.850 4.194 7.137 1.00 15.00 H new ATOM 0 HG LEU A 453 10.125 6.296 6.387 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.412 5.370 4.105 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.358 4.084 5.334 1.00 15.00 H new ATOM 0 HD13 LEU A 453 8.931 4.407 4.320 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.192 7.478 4.447 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.661 6.594 4.648 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.209 7.723 5.910 1.00 15.00 H new ATOM 353 N GLU A 454 5.369 3.070 6.396 1.00 15.00 N ATOM 354 CA GLU A 454 4.669 1.896 6.886 1.00 15.00 C ATOM 355 C GLU A 454 4.452 0.904 5.754 1.00 15.00 C ATOM 356 O GLU A 454 3.891 1.251 4.721 1.00 15.00 O ATOM 357 CB GLU A 454 3.306 2.292 7.465 1.00 15.00 C ATOM 358 CG GLU A 454 3.371 3.386 8.518 1.00 15.00 C ATOM 359 CD GLU A 454 2.005 3.762 9.057 1.00 15.00 C ATOM 360 OE1 GLU A 454 1.498 3.044 9.947 1.00 15.00 O1- ATOM 361 OE2 GLU A 454 1.437 4.776 8.598 1.00 15.00 O ATOM 0 H GLU A 454 4.986 3.454 5.532 1.00 15.00 H new ATOM 0 HA GLU A 454 5.277 1.437 7.665 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.661 2.624 6.652 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.839 1.409 7.902 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.003 3.055 9.342 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.844 4.270 8.089 1.00 15.00 H new ATOM 368 N SER A 455 4.887 -0.322 5.939 1.00 15.00 N ATOM 369 CA SER A 455 4.590 -1.360 4.975 1.00 15.00 C ATOM 370 C SER A 455 3.279 -2.018 5.378 1.00 15.00 C ATOM 371 O SER A 455 3.195 -2.662 6.426 1.00 15.00 O ATOM 372 CB SER A 455 5.724 -2.386 4.922 1.00 15.00 C ATOM 373 OG SER A 455 5.689 -3.135 3.719 1.00 15.00 O ATOM 0 H SER A 455 5.442 -0.624 6.739 1.00 15.00 H new ATOM 0 HA SER A 455 4.496 -0.931 3.978 1.00 15.00 H new ATOM 0 HB2 SER A 455 6.683 -1.875 5.006 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.646 -3.061 5.775 1.00 15.00 H new ATOM 0 HG SER A 455 6.426 -3.781 3.714 1.00 15.00 H new ATOM 379 N THR A 456 2.251 -1.833 4.567 1.00 15.00 N ATOM 380 CA THR A 456 0.926 -2.292 4.928 1.00 15.00 C ATOM 381 C THR A 456 0.333 -3.108 3.792 1.00 15.00 C ATOM 382 O THR A 456 0.296 -2.685 2.638 1.00 15.00 O ATOM 383 CB THR A 456 -0.008 -1.125 5.342 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.324 -1.620 5.611 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.077 -0.040 4.277 1.00 15.00 C ATOM 0 H THR A 456 2.310 -1.371 3.660 1.00 15.00 H new ATOM 0 HA THR A 456 1.019 -2.932 5.806 1.00 15.00 H new ATOM 0 HB THR A 456 0.412 -0.679 6.244 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.906 -0.876 5.873 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.743 0.756 4.611 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.920 0.368 4.108 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.458 -0.465 3.348 1.00 15.00 H new ATOM 393 N TRP A 457 -0.086 -4.309 4.128 1.00 15.00 N ATOM 394 CA TRP A 457 -0.455 -5.290 3.131 1.00 15.00 C ATOM 395 C TRP A 457 -1.938 -5.594 3.243 1.00 15.00 C ATOM 396 O TRP A 457 -2.443 -6.606 2.752 1.00 15.00 O ATOM 397 CB TRP A 457 0.463 -6.516 3.282 1.00 15.00 C ATOM 398 CG TRP A 457 1.884 -6.130 2.962 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.638 -5.210 3.633 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.709 -6.609 1.890 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.841 -5.037 3.013 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.921 -5.888 1.955 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.547 -7.558 0.877 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.950 -6.074 1.048 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.582 -7.756 -0.020 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.769 -7.011 0.065 1.00 15.00 C ATOM 0 H TRP A 457 -0.180 -4.631 5.091 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.308 -4.915 2.118 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.402 -6.905 4.298 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.134 -7.313 2.615 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.326 -4.692 4.528 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.564 -4.376 3.297 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.632 -8.126 0.796 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.863 -5.501 1.113 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.475 -8.496 -0.799 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.554 -7.180 -0.658 1.00 15.00 H new ATOM 417 N GLU A 458 -2.624 -4.654 3.874 1.00 15.00 N ATOM 418 CA GLU A 458 -4.068 -4.604 3.873 1.00 15.00 C ATOM 419 C GLU A 458 -4.493 -3.337 3.139 1.00 15.00 C ATOM 420 O GLU A 458 -3.808 -2.318 3.219 1.00 15.00 O ATOM 421 CB GLU A 458 -4.604 -4.597 5.304 1.00 15.00 C ATOM 422 CG GLU A 458 -6.106 -4.791 5.379 1.00 15.00 C ATOM 423 CD GLU A 458 -6.552 -6.079 4.719 1.00 15.00 C ATOM 424 OE1 GLU A 458 -6.790 -6.075 3.491 1.00 15.00 O ATOM 425 OE2 GLU A 458 -6.655 -7.106 5.423 1.00 15.00 O1- ATOM 0 H GLU A 458 -2.186 -3.901 4.404 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.474 -5.483 3.373 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -4.113 -5.386 5.873 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -4.342 -3.652 5.779 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -6.418 -4.793 6.423 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -6.604 -3.948 4.899 1.00 15.00 H new ATOM 432 N LYS A 459 -5.611 -3.393 2.434 1.00 15.00 N ATOM 433 CA LYS A 459 -6.042 -2.270 1.611 1.00 15.00 C ATOM 434 C LYS A 459 -6.487 -1.084 2.471 1.00 15.00 C ATOM 435 O LYS A 459 -7.402 -1.204 3.288 1.00 15.00 O ATOM 436 CB LYS A 459 -7.159 -2.711 0.662 1.00 15.00 C ATOM 437 CG LYS A 459 -6.734 -3.843 -0.262 1.00 15.00 C ATOM 438 CD LYS A 459 -7.831 -4.253 -1.240 1.00 15.00 C ATOM 439 CE LYS A 459 -7.965 -3.281 -2.407 1.00 15.00 C ATOM 440 NZ LYS A 459 -8.616 -2.000 -2.017 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.236 -4.199 2.413 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.191 -1.937 1.017 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -8.022 -3.030 1.247 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.478 -1.859 0.062 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.851 -3.536 -0.822 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.447 -4.707 0.338 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -7.617 -5.250 -1.625 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.782 -4.313 -0.710 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.976 -3.072 -2.815 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -8.545 -3.751 -3.201 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -9.291 -1.715 -2.755 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -9.121 -2.127 -1.117 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -7.892 -1.262 -1.907 1.00 15.00 H new ATOM 454 N PRO A 460 -5.816 0.073 2.286 1.00 15.00 N ATOM 455 CA PRO A 460 -6.066 1.306 3.053 1.00 15.00 C ATOM 456 C PRO A 460 -7.548 1.644 3.206 1.00 15.00 C ATOM 457 O PRO A 460 -8.311 1.628 2.234 1.00 15.00 O ATOM 458 CB PRO A 460 -5.361 2.365 2.212 1.00 15.00 C ATOM 459 CG PRO A 460 -4.218 1.642 1.602 1.00 15.00 C ATOM 460 CD PRO A 460 -4.731 0.262 1.304 1.00 15.00 C ATOM 0 HA PRO A 460 -5.709 1.223 4.079 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -6.024 2.776 1.451 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -5.023 3.200 2.825 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.878 2.139 0.693 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.367 1.606 2.283 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -5.099 0.184 0.281 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.950 -0.489 1.420 1.00 15.00 H new ATOM 468 N GLN A 461 -7.938 1.975 4.431 1.00 15.00 N ATOM 469 CA GLN A 461 -9.337 2.209 4.759 1.00 15.00 C ATOM 470 C GLN A 461 -9.655 3.702 4.858 1.00 15.00 C ATOM 471 O GLN A 461 -10.820 4.090 4.935 1.00 15.00 O ATOM 472 CB GLN A 461 -9.706 1.511 6.078 1.00 15.00 C ATOM 473 CG GLN A 461 -9.056 2.127 7.313 1.00 15.00 C ATOM 474 CD GLN A 461 -7.557 1.891 7.394 1.00 15.00 C ATOM 475 OE1 GLN A 461 -7.105 0.727 6.953 1.00 15.00 O flip ATOM 476 NE2 GLN A 461 -6.815 2.745 7.874 1.00 15.00 N flip ATOM 0 H GLN A 461 -7.299 2.088 5.218 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.933 1.789 3.949 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.789 1.537 6.200 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -9.418 0.462 6.014 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -9.247 3.200 7.317 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -9.529 1.716 8.205 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -7.201 3.630 8.203 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -5.813 2.569 7.943 1.00 15.00 H new ATOM 485 N GLU A 462 -8.629 4.543 4.861 1.00 15.00 N ATOM 486 CA GLU A 462 -8.845 5.985 4.950 1.00 15.00 C ATOM 487 C GLU A 462 -8.974 6.592 3.554 1.00 15.00 C ATOM 488 O GLU A 462 -9.366 7.749 3.398 1.00 15.00 O ATOM 489 CB GLU A 462 -7.731 6.676 5.763 1.00 15.00 C ATOM 490 CG GLU A 462 -6.322 6.139 5.524 1.00 15.00 C ATOM 491 CD GLU A 462 -5.949 6.091 4.065 1.00 15.00 C ATOM 492 OE1 GLU A 462 -5.599 7.151 3.506 1.00 15.00 O ATOM 493 OE2 GLU A 462 -6.032 4.998 3.477 1.00 15.00 O1- ATOM 0 H GLU A 462 -7.651 4.259 4.804 1.00 15.00 H new ATOM 0 HA GLU A 462 -9.781 6.154 5.483 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -7.741 7.741 5.530 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -7.964 6.579 6.823 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -5.606 6.765 6.056 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -6.245 5.137 5.946 1.00 15.00 H new ATOM 500 N LEU A 463 -8.631 5.801 2.549 1.00 15.00 N ATOM 501 CA LEU A 463 -8.755 6.216 1.161 1.00 15.00 C ATOM 502 C LEU A 463 -10.097 5.753 0.599 1.00 15.00 C ATOM 503 O LEU A 463 -10.411 5.975 -0.570 1.00 15.00 O ATOM 504 CB LEU A 463 -7.598 5.635 0.340 1.00 15.00 C ATOM 505 CG LEU A 463 -7.468 6.165 -1.092 1.00 15.00 C ATOM 506 CD1 LEU A 463 -7.194 7.661 -1.090 1.00 15.00 C ATOM 507 CD2 LEU A 463 -6.366 5.422 -1.831 1.00 15.00 C ATOM 0 H LEU A 463 -8.261 4.858 2.672 1.00 15.00 H new ATOM 0 HA LEU A 463 -8.711 7.304 1.104 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -6.666 5.835 0.868 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -7.714 4.552 0.298 1.00 15.00 H new ATOM 0 HG LEU A 463 -8.412 5.993 -1.610 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -7.105 8.016 -2.117 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -8.015 8.181 -0.596 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -6.265 7.860 -0.556 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -6.285 5.809 -2.847 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -5.419 5.565 -1.311 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -6.604 4.359 -1.865 1.00 15.00 H new ATOM 519 N LYS A 464 -10.887 5.107 1.450 1.00 15.00 N ATOM 520 CA LYS A 464 -12.207 4.626 1.061 1.00 15.00 C ATOM 521 C LYS A 464 -13.183 5.791 0.976 1.00 15.00 C ATOM 522 O LYS A 464 -13.596 6.294 2.040 1.00 15.00 O ATOM 523 CB LYS A 464 -12.725 3.587 2.063 1.00 15.00 C ATOM 524 CG LYS A 464 -11.879 2.325 2.146 1.00 15.00 C ATOM 525 CD LYS A 464 -11.873 1.557 0.835 1.00 15.00 C ATOM 526 CE LYS A 464 -11.094 0.256 0.956 1.00 15.00 C ATOM 527 NZ LYS A 464 -11.742 -0.704 1.889 1.00 15.00 N1+ ATOM 528 OXT LYS A 464 -13.528 6.205 -0.148 1.00 15.00 O ATOM 0 H LYS A 464 -10.634 4.904 2.417 1.00 15.00 H new ATOM 0 HA LYS A 464 -12.124 4.153 0.082 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -12.773 4.044 3.051 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -13.743 3.311 1.789 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -10.857 2.591 2.415 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -12.261 1.684 2.940 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -12.898 1.342 0.533 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -11.433 2.175 0.052 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -11.002 -0.203 -0.028 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -10.083 0.471 1.303 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -11.310 -1.643 1.776 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -11.612 -0.378 2.868 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -12.758 -0.763 1.676 1.00 15.00 H new TER 542 LYS A 464