USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 273 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 439 LYS NZ :NH3+ -179:sc= 0.871 (180deg=0) USER MOD Set 1.2: A 447 TYR OH : rot 112:sc= 1.82 USER MOD Set 2.1: A 440 THR OG1 : rot 110:sc= 0.339 USER MOD Set 2.2: A 444 LYS NZ :NH3+ 155:sc= -0.663! (180deg=-3.1!) USER MOD Single : A 433 SER OG : rot 180:sc= 0 USER MOD Single : A 436 THR OG1 : rot 88:sc= 0.515 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.0922 USER MOD Single : A 449 ASN : amide:sc= -6.09! C(o=-6.1!,f=-7.3!) USER MOD Single : A 450 ASN : amide:sc= -0.434 K(o=-0.43,f=-4.9!) USER MOD Single : A 452 THR OG1 : rot 173:sc= 0.0697 USER MOD Single : A 455 SER OG : rot 36:sc= 0.858 USER MOD Single : A 456 THR OG1 : rot -150:sc= -1.98! USER MOD Single : A 459 LYS NZ :NH3+ -173:sc= 1.2 (180deg=1.17) USER MOD Single : A 461 GLN : amide:sc= -1.48! K(o=-1.5!,f=-0.062) USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 431 -2.356 15.203 4.898 1.00 15.00 N ATOM 2 CA ALA A 431 -3.814 15.390 4.741 1.00 15.00 C ATOM 3 C ALA A 431 -4.419 14.253 3.929 1.00 15.00 C ATOM 4 O ALA A 431 -5.518 13.784 4.227 1.00 15.00 O ATOM 5 CB ALA A 431 -4.099 16.728 4.073 1.00 15.00 C ATOM 0 HA ALA A 431 -4.273 15.384 5.730 1.00 15.00 H new ATOM 0 HB1 ALA A 431 -5.176 16.857 3.961 1.00 15.00 H new ATOM 0 HB2 ALA A 431 -3.699 17.534 4.688 1.00 15.00 H new ATOM 0 HB3 ALA A 431 -3.627 16.752 3.091 1.00 15.00 H new ATOM 11 N VAL A 432 -3.704 13.807 2.904 1.00 15.00 N ATOM 12 CA VAL A 432 -4.159 12.692 2.092 1.00 15.00 C ATOM 13 C VAL A 432 -3.131 11.572 2.092 1.00 15.00 C ATOM 14 O VAL A 432 -1.932 11.817 2.247 1.00 15.00 O ATOM 15 CB VAL A 432 -4.452 13.115 0.634 1.00 15.00 C ATOM 16 CG1 VAL A 432 -5.617 14.089 0.579 1.00 15.00 C ATOM 17 CG2 VAL A 432 -3.214 13.718 -0.018 1.00 15.00 C ATOM 0 H VAL A 432 -2.808 14.201 2.618 1.00 15.00 H new ATOM 0 HA VAL A 432 -5.088 12.338 2.538 1.00 15.00 H new ATOM 0 HB VAL A 432 -4.727 12.222 0.073 1.00 15.00 H new ATOM 0 HG11 VAL A 432 -5.805 14.373 -0.456 1.00 15.00 H new ATOM 0 HG12 VAL A 432 -6.507 13.615 0.993 1.00 15.00 H new ATOM 0 HG13 VAL A 432 -5.375 14.978 1.161 1.00 15.00 H new ATOM 0 HG21 VAL A 432 -3.447 14.007 -1.043 1.00 15.00 H new ATOM 0 HG22 VAL A 432 -2.898 14.597 0.544 1.00 15.00 H new ATOM 0 HG23 VAL A 432 -2.410 12.982 -0.022 1.00 15.00 H new ATOM 27 N SER A 433 -3.609 10.351 1.948 1.00 15.00 N ATOM 28 CA SER A 433 -2.743 9.191 1.836 1.00 15.00 C ATOM 29 C SER A 433 -3.244 8.294 0.713 1.00 15.00 C ATOM 30 O SER A 433 -4.325 7.713 0.818 1.00 15.00 O ATOM 31 CB SER A 433 -2.708 8.412 3.155 1.00 15.00 C ATOM 32 OG SER A 433 -2.264 9.230 4.231 1.00 15.00 O ATOM 0 H SER A 433 -4.605 10.135 1.905 1.00 15.00 H new ATOM 0 HA SER A 433 -1.730 9.526 1.611 1.00 15.00 H new ATOM 0 HB2 SER A 433 -3.703 8.025 3.377 1.00 15.00 H new ATOM 0 HB3 SER A 433 -2.047 7.552 3.053 1.00 15.00 H new ATOM 0 HG SER A 433 -2.254 8.705 5.059 1.00 15.00 H new ATOM 38 N GLU A 434 -2.485 8.230 -0.377 1.00 15.00 N ATOM 39 CA GLU A 434 -2.863 7.424 -1.526 1.00 15.00 C ATOM 40 C GLU A 434 -2.939 5.938 -1.163 1.00 15.00 C ATOM 41 O GLU A 434 -4.022 5.400 -0.945 1.00 15.00 O ATOM 42 CB GLU A 434 -1.894 7.642 -2.707 1.00 15.00 C ATOM 43 CG GLU A 434 -1.879 9.052 -3.262 1.00 15.00 C ATOM 44 CD GLU A 434 -0.828 9.933 -2.610 1.00 15.00 C ATOM 45 OE1 GLU A 434 -0.736 9.950 -1.370 1.00 15.00 O1- ATOM 46 OE2 GLU A 434 -0.069 10.592 -3.351 1.00 15.00 O ATOM 0 H GLU A 434 -1.602 8.730 -0.486 1.00 15.00 H new ATOM 0 HA GLU A 434 -3.856 7.749 -1.837 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -0.886 7.382 -2.385 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -2.160 6.953 -3.509 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -1.697 9.012 -4.336 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -2.861 9.503 -3.122 1.00 15.00 H new ATOM 53 N TRP A 435 -1.792 5.288 -1.038 1.00 15.00 N ATOM 54 CA TRP A 435 -1.755 3.854 -0.868 1.00 15.00 C ATOM 55 C TRP A 435 -1.745 3.559 0.624 1.00 15.00 C ATOM 56 O TRP A 435 -1.041 4.230 1.379 1.00 15.00 O ATOM 57 CB TRP A 435 -0.505 3.275 -1.565 1.00 15.00 C ATOM 58 CG TRP A 435 -0.257 3.859 -2.939 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.437 5.004 -3.221 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.711 3.353 -4.212 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.442 5.239 -4.571 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.254 4.248 -5.203 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.455 2.242 -4.615 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.523 4.070 -6.559 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.728 2.070 -5.964 1.00 15.00 C ATOM 66 CH2 TRP A 435 -1.264 2.984 -6.923 1.00 15.00 C ATOM 0 H TRP A 435 -0.876 5.737 -1.052 1.00 15.00 H new ATOM 0 HA TRP A 435 -2.628 3.386 -1.323 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.368 3.457 -0.938 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.615 2.194 -1.652 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.913 5.633 -2.484 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.894 6.029 -5.031 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.812 1.528 -3.888 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -0.157 4.769 -7.297 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -2.308 1.217 -6.283 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.497 2.825 -7.965 1.00 15.00 H new ATOM 77 N THR A 436 -2.491 2.554 1.052 1.00 15.00 N ATOM 78 CA THR A 436 -2.610 2.264 2.461 1.00 15.00 C ATOM 79 C THR A 436 -1.511 1.308 2.859 1.00 15.00 C ATOM 80 O THR A 436 -1.353 0.249 2.231 1.00 15.00 O ATOM 81 CB THR A 436 -3.985 1.627 2.771 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.034 2.549 2.452 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.101 1.201 4.231 1.00 15.00 C ATOM 0 H THR A 436 -3.020 1.930 0.442 1.00 15.00 H new ATOM 0 HA THR A 436 -2.523 3.193 3.025 1.00 15.00 H new ATOM 0 HB THR A 436 -4.078 0.732 2.155 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.289 2.442 1.512 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.082 0.759 4.404 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.327 0.468 4.459 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.977 2.072 4.875 1.00 15.00 H new ATOM 91 N GLU A 437 -0.794 1.665 3.929 1.00 15.00 N ATOM 92 CA GLU A 437 0.343 0.895 4.379 1.00 15.00 C ATOM 93 C GLU A 437 -0.182 -0.133 5.340 1.00 15.00 C ATOM 94 O GLU A 437 -0.376 0.108 6.530 1.00 15.00 O ATOM 95 CB GLU A 437 1.403 1.757 5.088 1.00 15.00 C ATOM 96 CG GLU A 437 1.559 3.172 4.541 1.00 15.00 C ATOM 97 CD GLU A 437 0.634 4.167 5.213 1.00 15.00 C ATOM 98 OE1 GLU A 437 -0.590 4.111 4.981 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 1.134 5.008 5.990 1.00 15.00 O ATOM 0 H GLU A 437 -0.992 2.490 4.495 1.00 15.00 H new ATOM 0 HA GLU A 437 0.834 0.448 3.515 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.149 1.819 6.146 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.366 1.250 5.020 1.00 15.00 H new ATOM 0 HG2 GLU A 437 2.591 3.496 4.673 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.362 3.166 3.469 1.00 15.00 H new ATOM 106 N TYR A 438 -0.473 -1.263 4.762 1.00 15.00 N ATOM 107 CA TYR A 438 -1.263 -2.280 5.384 1.00 15.00 C ATOM 108 C TYR A 438 -0.347 -3.434 5.719 1.00 15.00 C ATOM 109 O TYR A 438 -0.087 -4.308 4.892 1.00 15.00 O ATOM 110 CB TYR A 438 -2.330 -2.642 4.360 1.00 15.00 C ATOM 111 CG TYR A 438 -3.654 -3.106 4.891 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.805 -3.798 6.086 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.780 -2.829 4.142 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.061 -4.195 6.510 1.00 15.00 C ATOM 115 CE2 TYR A 438 -6.024 -3.209 4.550 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.170 -3.893 5.738 1.00 15.00 C ATOM 117 OH TYR A 438 -7.422 -4.278 6.155 1.00 15.00 O ATOM 0 H TYR A 438 -0.159 -1.506 3.823 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.744 -1.975 6.314 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.505 -1.770 3.730 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.930 -3.425 3.716 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.938 -4.027 6.687 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.673 -2.297 3.208 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.175 -4.737 7.437 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.889 -2.976 3.947 1.00 15.00 H new ATOM 0 HH TYR A 438 -8.089 -3.987 5.499 1.00 15.00 H new ATOM 127 N LYS A 439 0.211 -3.377 6.912 1.00 15.00 N ATOM 128 CA LYS A 439 1.297 -4.256 7.278 1.00 15.00 C ATOM 129 C LYS A 439 1.032 -4.888 8.646 1.00 15.00 C ATOM 130 O LYS A 439 0.764 -4.174 9.611 1.00 15.00 O ATOM 131 CB LYS A 439 2.608 -3.457 7.308 1.00 15.00 C ATOM 132 CG LYS A 439 2.944 -2.812 5.971 1.00 15.00 C ATOM 133 CD LYS A 439 4.126 -1.856 6.070 1.00 15.00 C ATOM 134 CE LYS A 439 4.395 -1.183 4.731 1.00 15.00 C ATOM 135 NZ LYS A 439 5.479 -0.164 4.803 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.073 -2.727 7.645 1.00 15.00 H new ATOM 0 HA LYS A 439 1.377 -5.055 6.541 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.537 -2.682 8.071 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.423 -4.119 7.601 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.169 -3.590 5.241 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.072 -2.271 5.602 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.924 -1.099 6.828 1.00 15.00 H new ATOM 0 HD3 LYS A 439 5.013 -2.401 6.392 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.664 -1.942 3.996 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.480 -0.708 4.378 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 5.607 0.273 3.868 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 5.222 0.568 5.495 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 6.366 -0.621 5.096 1.00 15.00 H new ATOM 149 N THR A 440 1.097 -6.212 8.740 1.00 15.00 N ATOM 150 CA THR A 440 0.923 -6.882 10.013 1.00 15.00 C ATOM 151 C THR A 440 2.092 -7.821 10.244 1.00 15.00 C ATOM 152 O THR A 440 2.684 -8.323 9.282 1.00 15.00 O ATOM 153 CB THR A 440 -0.419 -7.648 10.107 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.628 -8.454 8.942 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.585 -6.686 10.277 1.00 15.00 C ATOM 0 H THR A 440 1.268 -6.835 7.951 1.00 15.00 H new ATOM 0 HA THR A 440 0.895 -6.120 10.792 1.00 15.00 H new ATOM 0 HB THR A 440 -0.367 -8.296 10.982 1.00 15.00 H new ATOM 0 HG1 THR A 440 -0.544 -9.401 9.180 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.516 -7.250 10.340 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.449 -6.107 11.190 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.627 -6.011 9.422 1.00 15.00 H new ATOM 163 N ALA A 441 2.432 -8.038 11.508 1.00 15.00 N ATOM 164 CA ALA A 441 3.632 -8.784 11.868 1.00 15.00 C ATOM 165 C ALA A 441 3.609 -10.208 11.320 1.00 15.00 C ATOM 166 O ALA A 441 4.654 -10.838 11.176 1.00 15.00 O ATOM 167 CB ALA A 441 3.800 -8.807 13.379 1.00 15.00 C ATOM 0 H ALA A 441 1.890 -7.706 12.306 1.00 15.00 H new ATOM 0 HA ALA A 441 4.482 -8.274 11.415 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.699 -9.367 13.637 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.889 -7.786 13.751 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.932 -9.285 13.834 1.00 15.00 H new ATOM 173 N ASP A 442 2.425 -10.715 11.005 1.00 15.00 N ATOM 174 CA ASP A 442 2.313 -12.036 10.407 1.00 15.00 C ATOM 175 C ASP A 442 2.323 -11.935 8.879 1.00 15.00 C ATOM 176 O ASP A 442 1.325 -12.220 8.219 1.00 15.00 O ATOM 177 CB ASP A 442 1.047 -12.749 10.889 1.00 15.00 C ATOM 178 CG ASP A 442 1.070 -14.242 10.612 1.00 15.00 C ATOM 179 OD1 ASP A 442 0.730 -14.655 9.482 1.00 15.00 O ATOM 180 OD2 ASP A 442 1.411 -15.014 11.535 1.00 15.00 O1- ATOM 0 H ASP A 442 1.537 -10.236 11.152 1.00 15.00 H new ATOM 0 HA ASP A 442 3.174 -12.625 10.722 1.00 15.00 H new ATOM 0 HB2 ASP A 442 0.929 -12.585 11.960 1.00 15.00 H new ATOM 0 HB3 ASP A 442 0.178 -12.307 10.401 1.00 15.00 H new ATOM 185 N GLY A 443 3.442 -11.461 8.339 1.00 15.00 N ATOM 186 CA GLY A 443 3.651 -11.438 6.897 1.00 15.00 C ATOM 187 C GLY A 443 2.553 -10.737 6.106 1.00 15.00 C ATOM 188 O GLY A 443 1.785 -11.390 5.398 1.00 15.00 O ATOM 0 H GLY A 443 4.220 -11.087 8.882 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.601 -10.946 6.689 1.00 15.00 H new ATOM 0 HA3 GLY A 443 3.739 -12.464 6.540 1.00 15.00 H new ATOM 192 N LYS A 444 2.463 -9.420 6.227 1.00 15.00 N ATOM 193 CA LYS A 444 1.546 -8.645 5.393 1.00 15.00 C ATOM 194 C LYS A 444 2.206 -7.353 4.929 1.00 15.00 C ATOM 195 O LYS A 444 2.446 -6.454 5.734 1.00 15.00 O ATOM 196 CB LYS A 444 0.247 -8.315 6.140 1.00 15.00 C ATOM 197 CG LYS A 444 -0.775 -7.563 5.288 1.00 15.00 C ATOM 198 CD LYS A 444 -2.015 -7.142 6.078 1.00 15.00 C ATOM 199 CE LYS A 444 -3.009 -8.291 6.277 1.00 15.00 C ATOM 200 NZ LYS A 444 -2.420 -9.462 6.985 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.008 -8.866 6.888 1.00 15.00 H new ATOM 0 HA LYS A 444 1.300 -9.259 4.527 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.202 -9.242 6.497 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.485 -7.716 7.019 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.304 -6.677 4.862 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.079 -8.194 4.453 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -1.708 -6.760 7.052 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -2.512 -6.324 5.557 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -3.867 -7.927 6.843 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.382 -8.613 5.305 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.176 -9.998 7.458 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -1.938 -10.076 6.298 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -1.735 -9.131 7.694 1.00 15.00 H new ATOM 214 N THR A 445 2.529 -7.293 3.643 1.00 15.00 N ATOM 215 CA THR A 445 3.027 -6.075 3.018 1.00 15.00 C ATOM 216 C THR A 445 2.070 -5.650 1.906 1.00 15.00 C ATOM 217 O THR A 445 2.209 -6.068 0.761 1.00 15.00 O ATOM 218 CB THR A 445 4.435 -6.283 2.423 1.00 15.00 C ATOM 219 OG1 THR A 445 5.308 -6.843 3.413 1.00 15.00 O ATOM 220 CG2 THR A 445 5.016 -4.967 1.921 1.00 15.00 C ATOM 0 H THR A 445 2.453 -8.086 3.006 1.00 15.00 H new ATOM 0 HA THR A 445 3.089 -5.301 3.783 1.00 15.00 H new ATOM 0 HB THR A 445 4.348 -6.969 1.580 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.199 -6.974 3.027 1.00 15.00 H new ATOM 0 HG21 THR A 445 6.009 -5.142 1.507 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.368 -4.554 1.148 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.088 -4.262 2.749 1.00 15.00 H new ATOM 228 N LEU A 446 1.090 -4.838 2.257 1.00 15.00 N ATOM 229 CA LEU A 446 0.014 -4.492 1.339 1.00 15.00 C ATOM 230 C LEU A 446 -0.127 -2.985 1.201 1.00 15.00 C ATOM 231 O LEU A 446 -0.107 -2.267 2.189 1.00 15.00 O ATOM 232 CB LEU A 446 -1.284 -5.125 1.868 1.00 15.00 C ATOM 233 CG LEU A 446 -2.613 -4.599 1.307 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.647 -4.566 -0.207 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.798 -5.376 1.864 1.00 15.00 C ATOM 0 H LEU A 446 1.015 -4.402 3.176 1.00 15.00 H new ATOM 0 HA LEU A 446 0.237 -4.877 0.344 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.238 -6.197 1.674 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.303 -4.998 2.950 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.694 -3.565 1.641 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.612 -4.185 -0.541 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.853 -3.916 -0.575 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.500 -5.573 -0.596 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.723 -4.978 1.446 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.702 -6.428 1.595 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.819 -5.279 2.949 1.00 15.00 H new ATOM 247 N TYR A 447 -0.236 -2.509 -0.032 1.00 15.00 N ATOM 248 CA TYR A 447 -0.601 -1.124 -0.276 1.00 15.00 C ATOM 249 C TYR A 447 -1.921 -1.052 -1.026 1.00 15.00 C ATOM 250 O TYR A 447 -1.955 -1.114 -2.250 1.00 15.00 O ATOM 251 CB TYR A 447 0.490 -0.371 -1.044 1.00 15.00 C ATOM 252 CG TYR A 447 1.751 -0.156 -0.235 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.668 -1.184 -0.037 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.014 1.076 0.347 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.809 -0.985 0.715 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.150 1.280 1.104 1.00 15.00 C ATOM 257 CZ TYR A 447 4.042 0.249 1.287 1.00 15.00 C ATOM 258 OH TYR A 447 5.174 0.452 2.044 1.00 15.00 O ATOM 0 H TYR A 447 -0.077 -3.061 -0.875 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.712 -0.638 0.693 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.737 -0.926 -1.949 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.100 0.596 -1.360 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.484 -2.152 -0.478 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.318 1.889 0.205 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.515 -1.790 0.855 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.338 2.245 1.551 1.00 15.00 H new ATOM 0 HH TYR A 447 5.770 1.076 1.580 1.00 15.00 H new ATOM 268 N TYR A 448 -3.011 -0.997 -0.273 1.00 15.00 N ATOM 269 CA TYR A 448 -4.353 -0.881 -0.861 1.00 15.00 C ATOM 270 C TYR A 448 -4.743 0.590 -1.040 1.00 15.00 C ATOM 271 O TYR A 448 -4.751 1.356 -0.081 1.00 15.00 O ATOM 272 CB TYR A 448 -5.382 -1.607 0.018 1.00 15.00 C ATOM 273 CG TYR A 448 -6.832 -1.310 -0.332 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.447 -1.880 -1.446 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.588 -0.455 0.464 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.775 -1.604 -1.750 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.905 -0.176 0.166 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.494 -0.749 -0.938 1.00 15.00 C ATOM 279 OH TYR A 448 -10.809 -0.469 -1.228 1.00 15.00 O ATOM 0 H TYR A 448 -3.000 -1.030 0.746 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.340 -1.350 -1.845 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.215 -2.681 -0.061 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.209 -1.333 1.059 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.883 -2.546 -2.082 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.134 -0.001 1.332 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.241 -2.054 -2.614 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.473 0.491 0.798 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.168 0.148 -0.557 1.00 15.00 H new ATOM 289 N ASN A 449 -5.075 0.976 -2.268 1.00 15.00 N ATOM 290 CA ASN A 449 -5.367 2.378 -2.580 1.00 15.00 C ATOM 291 C ASN A 449 -6.589 2.505 -3.492 1.00 15.00 C ATOM 292 O ASN A 449 -6.821 1.650 -4.340 1.00 15.00 O ATOM 293 CB ASN A 449 -4.127 2.983 -3.227 1.00 15.00 C ATOM 294 CG ASN A 449 -4.321 4.364 -3.821 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.140 5.155 -3.373 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.525 4.675 -4.826 1.00 15.00 N ATOM 0 H ASN A 449 -5.149 0.342 -3.064 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.610 2.918 -1.665 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.335 3.034 -2.480 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.782 2.311 -4.013 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.581 5.599 -5.254 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.853 3.991 -5.175 1.00 15.00 H new ATOM 303 N ASN A 450 -7.314 3.620 -3.360 1.00 15.00 N ATOM 304 CA ASN A 450 -8.607 3.799 -4.020 1.00 15.00 C ATOM 305 C ASN A 450 -8.416 4.226 -5.466 1.00 15.00 C ATOM 306 O ASN A 450 -9.371 4.297 -6.238 1.00 15.00 O ATOM 307 CB ASN A 450 -9.480 4.816 -3.267 1.00 15.00 C ATOM 308 CG ASN A 450 -8.810 6.171 -3.065 1.00 15.00 C ATOM 309 OD1 ASN A 450 -7.966 6.596 -3.853 1.00 15.00 O ATOM 310 ND2 ASN A 450 -9.192 6.860 -2.001 1.00 15.00 N ATOM 0 H ASN A 450 -7.022 4.418 -2.796 1.00 15.00 H new ATOM 0 HA ASN A 450 -9.124 2.839 -4.008 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.410 4.959 -3.816 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.745 4.403 -2.294 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.784 7.775 -1.813 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -9.895 6.475 -1.370 1.00 15.00 H new ATOM 317 N ARG A 451 -7.174 4.545 -5.802 1.00 15.00 N ATOM 318 CA ARG A 451 -6.762 4.725 -7.197 1.00 15.00 C ATOM 319 C ARG A 451 -7.357 3.678 -8.123 1.00 15.00 C ATOM 320 O ARG A 451 -8.232 3.970 -8.933 1.00 15.00 O ATOM 321 CB ARG A 451 -5.261 4.736 -7.291 1.00 15.00 C ATOM 322 CG ARG A 451 -4.660 6.133 -7.168 1.00 15.00 C ATOM 323 CD ARG A 451 -3.190 6.146 -7.569 1.00 15.00 C ATOM 324 NE ARG A 451 -2.709 7.500 -7.846 1.00 15.00 N ATOM 325 CZ ARG A 451 -1.666 8.069 -7.236 1.00 15.00 C ATOM 326 NH1 ARG A 451 -1.015 7.433 -6.270 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -1.265 9.282 -7.590 1.00 15.00 N ATOM 0 H ARG A 451 -6.425 4.687 -5.125 1.00 15.00 H new ATOM 0 HA ARG A 451 -7.151 5.687 -7.531 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.850 4.101 -6.507 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.960 4.301 -8.244 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.216 6.826 -7.799 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.761 6.485 -6.141 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.593 5.705 -6.771 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -3.050 5.524 -8.453 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.203 8.046 -8.552 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.310 6.499 -5.986 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -0.220 7.878 -5.812 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.754 9.785 -8.331 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -0.468 9.713 -7.121 1.00 15.00 H new ATOM 341 N THR A 452 -6.902 2.462 -7.980 1.00 15.00 N ATOM 342 CA THR A 452 -7.348 1.381 -8.830 1.00 15.00 C ATOM 343 C THR A 452 -7.994 0.287 -7.988 1.00 15.00 C ATOM 344 O THR A 452 -8.451 -0.731 -8.509 1.00 15.00 O ATOM 345 CB THR A 452 -6.150 0.795 -9.595 1.00 15.00 C ATOM 346 OG1 THR A 452 -5.053 1.722 -9.565 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.509 0.511 -11.035 1.00 15.00 C ATOM 0 H THR A 452 -6.216 2.190 -7.276 1.00 15.00 H new ATOM 0 HA THR A 452 -8.080 1.768 -9.539 1.00 15.00 H new ATOM 0 HB THR A 452 -5.868 -0.140 -9.111 1.00 15.00 H new ATOM 0 HG1 THR A 452 -4.257 1.299 -9.950 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.643 0.097 -11.551 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.329 -0.206 -11.071 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.815 1.436 -11.523 1.00 15.00 H new ATOM 355 N LEU A 453 -8.032 0.528 -6.676 1.00 15.00 N ATOM 356 CA LEU A 453 -8.106 -0.541 -5.687 1.00 15.00 C ATOM 357 C LEU A 453 -6.918 -1.436 -5.926 1.00 15.00 C ATOM 358 O LEU A 453 -6.972 -2.659 -5.799 1.00 15.00 O ATOM 359 CB LEU A 453 -9.413 -1.339 -5.718 1.00 15.00 C ATOM 360 CG LEU A 453 -10.660 -0.590 -5.247 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.634 -1.573 -4.626 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.308 0.514 -4.259 1.00 15.00 C ATOM 0 H LEU A 453 -8.012 1.465 -6.274 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.090 -0.097 -4.692 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.583 -1.683 -6.738 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.290 -2.227 -5.098 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.126 -0.115 -6.110 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.524 -1.040 -4.290 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.917 -2.321 -5.366 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -11.162 -2.065 -3.775 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -11.218 1.025 -3.945 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.817 0.080 -3.388 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.636 1.228 -4.736 1.00 15.00 H new ATOM 374 N GLU A 454 -5.820 -0.767 -6.218 1.00 15.00 N ATOM 375 CA GLU A 454 -4.599 -1.404 -6.629 1.00 15.00 C ATOM 376 C GLU A 454 -3.793 -1.698 -5.395 1.00 15.00 C ATOM 377 O GLU A 454 -3.518 -0.802 -4.593 1.00 15.00 O ATOM 378 CB GLU A 454 -3.842 -0.468 -7.569 1.00 15.00 C ATOM 379 CG GLU A 454 -2.687 -1.105 -8.320 1.00 15.00 C ATOM 380 CD GLU A 454 -2.200 -0.218 -9.447 1.00 15.00 C ATOM 381 OE1 GLU A 454 -2.904 -0.122 -10.476 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -1.128 0.404 -9.310 1.00 15.00 O ATOM 0 H GLU A 454 -5.757 0.250 -6.174 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.796 -2.335 -7.161 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.546 -0.060 -8.295 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.459 0.372 -6.989 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.867 -1.301 -7.629 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -3.001 -2.068 -8.723 1.00 15.00 H new ATOM 389 N SER A 455 -3.474 -2.955 -5.221 1.00 15.00 N ATOM 390 CA SER A 455 -2.805 -3.395 -4.032 1.00 15.00 C ATOM 391 C SER A 455 -1.437 -3.954 -4.383 1.00 15.00 C ATOM 392 O SER A 455 -1.330 -5.029 -4.975 1.00 15.00 O ATOM 393 CB SER A 455 -3.674 -4.434 -3.320 1.00 15.00 C ATOM 394 OG SER A 455 -3.841 -5.602 -4.113 1.00 15.00 O ATOM 0 H SER A 455 -3.670 -3.694 -5.896 1.00 15.00 H new ATOM 0 HA SER A 455 -2.653 -2.554 -3.356 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.217 -4.702 -2.367 1.00 15.00 H new ATOM 0 HB3 SER A 455 -4.649 -4.002 -3.095 1.00 15.00 H new ATOM 0 HG SER A 455 -3.015 -5.781 -4.610 1.00 15.00 H new ATOM 400 N THR A 456 -0.402 -3.197 -4.075 1.00 15.00 N ATOM 401 CA THR A 456 0.952 -3.644 -4.317 1.00 15.00 C ATOM 402 C THR A 456 1.487 -4.391 -3.103 1.00 15.00 C ATOM 403 O THR A 456 1.414 -3.900 -1.974 1.00 15.00 O ATOM 404 CB THR A 456 1.875 -2.461 -4.665 1.00 15.00 C ATOM 405 OG1 THR A 456 1.627 -1.368 -3.774 1.00 15.00 O ATOM 406 CG2 THR A 456 1.655 -2.007 -6.100 1.00 15.00 C ATOM 0 H THR A 456 -0.475 -2.270 -3.657 1.00 15.00 H new ATOM 0 HA THR A 456 0.935 -4.322 -5.171 1.00 15.00 H new ATOM 0 HB THR A 456 2.908 -2.792 -4.558 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.813 -0.523 -4.234 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.318 -1.171 -6.323 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.870 -2.832 -6.780 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.619 -1.693 -6.227 1.00 15.00 H new ATOM 414 N TRP A 457 1.992 -5.590 -3.341 1.00 15.00 N ATOM 415 CA TRP A 457 2.526 -6.426 -2.277 1.00 15.00 C ATOM 416 C TRP A 457 4.042 -6.434 -2.375 1.00 15.00 C ATOM 417 O TRP A 457 4.755 -7.079 -1.600 1.00 15.00 O ATOM 418 CB TRP A 457 1.878 -7.817 -2.346 1.00 15.00 C ATOM 419 CG TRP A 457 0.407 -7.683 -2.080 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.553 -7.277 -2.964 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.259 -7.875 -0.828 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.764 -7.171 -2.331 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.610 -7.536 -1.020 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.150 -8.294 0.439 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.542 -7.587 0.013 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.786 -8.356 1.452 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.109 -7.992 1.238 1.00 15.00 C ATOM 0 H TRP A 457 2.044 -6.009 -4.269 1.00 15.00 H new ATOM 0 HA TRP A 457 2.281 -6.032 -1.291 1.00 15.00 H new ATOM 0 HB2 TRP A 457 2.044 -8.262 -3.327 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.334 -8.482 -1.613 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.382 -7.070 -4.010 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.637 -6.870 -2.765 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.179 -8.565 0.623 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.574 -7.314 -0.152 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.483 -8.695 2.432 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.808 -8.031 2.060 1.00 15.00 H new ATOM 438 N GLU A 458 4.500 -5.683 -3.360 1.00 15.00 N ATOM 439 CA GLU A 458 5.870 -5.240 -3.461 1.00 15.00 C ATOM 440 C GLU A 458 5.876 -3.724 -3.267 1.00 15.00 C ATOM 441 O GLU A 458 5.037 -3.026 -3.839 1.00 15.00 O ATOM 442 CB GLU A 458 6.463 -5.613 -4.826 1.00 15.00 C ATOM 443 CG GLU A 458 5.645 -5.125 -6.019 1.00 15.00 C ATOM 444 CD GLU A 458 4.448 -6.009 -6.334 1.00 15.00 C ATOM 445 OE1 GLU A 458 4.608 -6.970 -7.119 1.00 15.00 O1- ATOM 446 OE2 GLU A 458 3.345 -5.741 -5.811 1.00 15.00 O ATOM 0 H GLU A 458 3.912 -5.359 -4.128 1.00 15.00 H new ATOM 0 HA GLU A 458 6.483 -5.725 -2.701 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.470 -5.201 -4.897 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.558 -6.697 -4.884 1.00 15.00 H new ATOM 0 HG2 GLU A 458 5.296 -4.111 -5.821 1.00 15.00 H new ATOM 0 HG3 GLU A 458 6.290 -5.074 -6.896 1.00 15.00 H new ATOM 453 N LYS A 459 6.797 -3.215 -2.459 1.00 15.00 N ATOM 454 CA LYS A 459 6.778 -1.797 -2.105 1.00 15.00 C ATOM 455 C LYS A 459 7.090 -0.907 -3.307 1.00 15.00 C ATOM 456 O LYS A 459 8.138 -1.047 -3.943 1.00 15.00 O ATOM 457 CB LYS A 459 7.754 -1.499 -0.967 1.00 15.00 C ATOM 458 CG LYS A 459 7.500 -2.322 0.286 1.00 15.00 C ATOM 459 CD LYS A 459 7.908 -1.564 1.537 1.00 15.00 C ATOM 460 CE LYS A 459 9.348 -1.082 1.472 1.00 15.00 C ATOM 461 NZ LYS A 459 9.626 -0.059 2.512 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.557 -3.751 -2.040 1.00 15.00 H new ATOM 0 HA LYS A 459 5.766 -1.569 -1.769 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.771 -1.685 -1.314 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.692 -0.440 -0.715 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.443 -2.582 0.345 1.00 15.00 H new ATOM 0 HG3 LYS A 459 8.056 -3.258 0.228 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.246 -0.709 1.674 1.00 15.00 H new ATOM 0 HD3 LYS A 459 7.781 -2.208 2.407 1.00 15.00 H new ATOM 0 HE2 LYS A 459 10.022 -1.928 1.603 1.00 15.00 H new ATOM 0 HE3 LYS A 459 9.549 -0.664 0.486 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 10.578 0.334 2.366 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 8.922 0.704 2.446 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 9.573 -0.498 3.453 1.00 15.00 H new ATOM 475 N PRO A 460 6.176 0.032 -3.611 1.00 15.00 N ATOM 476 CA PRO A 460 6.315 0.957 -4.737 1.00 15.00 C ATOM 477 C PRO A 460 7.178 2.172 -4.393 1.00 15.00 C ATOM 478 O PRO A 460 7.851 2.198 -3.361 1.00 15.00 O ATOM 479 CB PRO A 460 4.869 1.384 -4.993 1.00 15.00 C ATOM 480 CG PRO A 460 4.219 1.343 -3.652 1.00 15.00 C ATOM 481 CD PRO A 460 4.922 0.265 -2.866 1.00 15.00 C ATOM 0 HA PRO A 460 6.809 0.499 -5.594 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.822 2.383 -5.425 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.375 0.710 -5.693 1.00 15.00 H new ATOM 0 HG2 PRO A 460 4.305 2.307 -3.150 1.00 15.00 H new ATOM 0 HG3 PRO A 460 3.155 1.125 -3.744 1.00 15.00 H new ATOM 0 HD2 PRO A 460 5.120 0.583 -1.843 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.320 -0.642 -2.807 1.00 15.00 H new ATOM 489 N GLN A 461 7.166 3.170 -5.268 1.00 15.00 N ATOM 490 CA GLN A 461 7.889 4.408 -5.020 1.00 15.00 C ATOM 491 C GLN A 461 7.062 5.332 -4.132 1.00 15.00 C ATOM 492 O GLN A 461 7.603 6.177 -3.417 1.00 15.00 O ATOM 493 CB GLN A 461 8.212 5.109 -6.340 1.00 15.00 C ATOM 494 CG GLN A 461 9.079 6.347 -6.188 1.00 15.00 C ATOM 495 CD GLN A 461 9.156 7.165 -7.464 1.00 15.00 C ATOM 496 OE1 GLN A 461 10.175 7.795 -7.748 1.00 15.00 O ATOM 497 NE2 GLN A 461 8.075 7.181 -8.229 1.00 15.00 N ATOM 0 H GLN A 461 6.663 3.145 -6.155 1.00 15.00 H new ATOM 0 HA GLN A 461 8.822 4.167 -4.511 1.00 15.00 H new ATOM 0 HB2 GLN A 461 8.717 4.403 -7.000 1.00 15.00 H new ATOM 0 HB3 GLN A 461 7.279 5.390 -6.828 1.00 15.00 H new ATOM 0 HG2 GLN A 461 8.681 6.968 -5.386 1.00 15.00 H new ATOM 0 HG3 GLN A 461 10.084 6.048 -5.891 1.00 15.00 H new ATOM 0 HE21 GLN A 461 7.251 6.645 -7.958 1.00 15.00 H new ATOM 0 HE22 GLN A 461 8.067 7.729 -9.089 1.00 15.00 H new ATOM 506 N GLU A 462 5.748 5.179 -4.205 1.00 15.00 N ATOM 507 CA GLU A 462 4.841 6.005 -3.428 1.00 15.00 C ATOM 508 C GLU A 462 4.665 5.413 -2.032 1.00 15.00 C ATOM 509 O GLU A 462 4.208 4.278 -1.889 1.00 15.00 O ATOM 510 CB GLU A 462 3.478 6.143 -4.133 1.00 15.00 C ATOM 511 CG GLU A 462 3.543 6.791 -5.520 1.00 15.00 C ATOM 512 CD GLU A 462 4.281 5.948 -6.547 1.00 15.00 C ATOM 513 OE1 GLU A 462 4.083 4.717 -6.556 1.00 15.00 O ATOM 514 OE2 GLU A 462 5.060 6.512 -7.349 1.00 15.00 O1- ATOM 0 H GLU A 462 5.287 4.488 -4.797 1.00 15.00 H new ATOM 0 HA GLU A 462 5.273 7.002 -3.338 1.00 15.00 H new ATOM 0 HB2 GLU A 462 3.031 5.154 -4.229 1.00 15.00 H new ATOM 0 HB3 GLU A 462 2.814 6.733 -3.501 1.00 15.00 H new ATOM 0 HG2 GLU A 462 2.529 6.976 -5.874 1.00 15.00 H new ATOM 0 HG3 GLU A 462 4.034 7.761 -5.437 1.00 15.00 H new ATOM 521 N LEU A 463 5.063 6.191 -1.019 1.00 15.00 N ATOM 522 CA LEU A 463 5.037 5.775 0.392 1.00 15.00 C ATOM 523 C LEU A 463 6.210 4.854 0.735 1.00 15.00 C ATOM 524 O LEU A 463 6.573 4.722 1.906 1.00 15.00 O ATOM 525 CB LEU A 463 3.700 5.124 0.793 1.00 15.00 C ATOM 526 CG LEU A 463 2.592 6.091 1.236 1.00 15.00 C ATOM 527 CD1 LEU A 463 3.011 6.843 2.490 1.00 15.00 C ATOM 528 CD2 LEU A 463 2.234 7.069 0.122 1.00 15.00 C ATOM 0 H LEU A 463 5.416 7.138 -1.155 1.00 15.00 H new ATOM 0 HA LEU A 463 5.140 6.689 0.977 1.00 15.00 H new ATOM 0 HB2 LEU A 463 3.332 4.543 -0.053 1.00 15.00 H new ATOM 0 HB3 LEU A 463 3.889 4.421 1.605 1.00 15.00 H new ATOM 0 HG LEU A 463 1.704 5.501 1.463 1.00 15.00 H new ATOM 0 HD11 LEU A 463 2.214 7.524 2.790 1.00 15.00 H new ATOM 0 HD12 LEU A 463 3.202 6.132 3.294 1.00 15.00 H new ATOM 0 HD13 LEU A 463 3.917 7.413 2.287 1.00 15.00 H new ATOM 0 HD21 LEU A 463 1.447 7.740 0.466 1.00 15.00 H new ATOM 0 HD22 LEU A 463 3.115 7.651 -0.148 1.00 15.00 H new ATOM 0 HD23 LEU A 463 1.884 6.516 -0.749 1.00 15.00 H new ATOM 540 N LYS A 464 6.788 4.227 -0.289 1.00 15.00 N ATOM 541 CA LYS A 464 8.004 3.417 -0.150 1.00 15.00 C ATOM 542 C LYS A 464 7.815 2.279 0.854 1.00 15.00 C ATOM 543 O LYS A 464 7.036 1.355 0.558 1.00 15.00 O ATOM 544 CB LYS A 464 9.186 4.304 0.258 1.00 15.00 C ATOM 545 CG LYS A 464 9.483 5.411 -0.743 1.00 15.00 C ATOM 546 CD LYS A 464 10.585 6.337 -0.253 1.00 15.00 C ATOM 547 CE LYS A 464 11.911 5.611 -0.107 1.00 15.00 C ATOM 548 NZ LYS A 464 13.001 6.527 0.324 1.00 15.00 N1+ ATOM 549 OXT LYS A 464 8.468 2.297 1.922 1.00 15.00 O ATOM 0 H LYS A 464 6.427 4.265 -1.242 1.00 15.00 H new ATOM 0 HA LYS A 464 8.216 2.965 -1.119 1.00 15.00 H new ATOM 0 HB2 LYS A 464 8.978 4.750 1.231 1.00 15.00 H new ATOM 0 HB3 LYS A 464 10.074 3.683 0.376 1.00 15.00 H new ATOM 0 HG2 LYS A 464 9.776 4.970 -1.696 1.00 15.00 H new ATOM 0 HG3 LYS A 464 8.577 5.989 -0.925 1.00 15.00 H new ATOM 0 HD2 LYS A 464 10.700 7.166 -0.951 1.00 15.00 H new ATOM 0 HD3 LYS A 464 10.298 6.766 0.707 1.00 15.00 H new ATOM 0 HE2 LYS A 464 11.806 4.805 0.619 1.00 15.00 H new ATOM 0 HE3 LYS A 464 12.179 5.150 -1.058 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 13.889 5.993 0.412 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 13.119 7.282 -0.382 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 12.758 6.948 1.243 1.00 15.00 H new TER 563 LYS A 464