USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 234 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 436 THR OG1 : rot 180:sc= 0.00973 USER MOD Set 1.2: A 450 ASN : amide:sc= 0.813 K(o=0.82,f=-0.08) USER MOD Set 2.1: A 449 ASN : amide:sc= -1.63! C(o=-0.35!,f=-12!) USER MOD Set 2.2: A 452 THR OG1 : rot 162:sc= 1.28 USER MOD Set 3.1: A 439 LYS NZ :NH3+ 172:sc= -4.62! (180deg=-4.92!) USER MOD Set 3.2: A 445 THR OG1 : rot 180:sc= 0.384 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 136:sc= 1.26 USER MOD Single : A 444 LYS NZ :NH3+ -170:sc= 1.23 (180deg=0.931) USER MOD Single : A 446 TYR OH : rot 90:sc= 0.183 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 42:sc= 0.0377 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.258 USER MOD Single : A 459 LYS NZ :NH3+ -110:sc= 0.493 (180deg=-0.273) USER MOD Single : A 461 GLN : amide:sc= 1.12 K(o=1.1,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -8.476 0.257 1.557 1.00 15.00 N ATOM 72 CA GLU A 434 -8.329 -0.864 0.647 1.00 15.00 C ATOM 73 C GLU A 434 -6.900 -1.372 0.664 1.00 15.00 C ATOM 74 O GLU A 434 -6.639 -2.553 0.430 1.00 15.00 O ATOM 75 CB GLU A 434 -8.720 -0.471 -0.773 1.00 15.00 C ATOM 76 CG GLU A 434 -8.738 -1.633 -1.733 1.00 15.00 C ATOM 77 CD GLU A 434 -9.518 -1.327 -2.981 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.755 -1.214 -2.892 1.00 15.00 O ATOM 79 OE2 GLU A 434 -8.906 -1.213 -4.057 1.00 15.00 O ATOM 0 HA GLU A 434 -8.996 -1.658 0.982 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -9.707 -0.009 -0.755 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -8.022 0.282 -1.139 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.715 -1.896 -2.002 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -9.172 -2.503 -1.240 1.00 15.00 H new ATOM 86 N TRP A 435 -5.974 -0.468 0.925 1.00 15.00 N ATOM 87 CA TRP A 435 -4.581 -0.832 1.017 1.00 15.00 C ATOM 88 C TRP A 435 -4.080 -0.648 2.422 1.00 15.00 C ATOM 89 O TRP A 435 -4.533 0.226 3.162 1.00 15.00 O ATOM 90 CB TRP A 435 -3.693 -0.019 0.097 1.00 15.00 C ATOM 91 CG TRP A 435 -4.027 -0.138 -1.363 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.131 0.361 -1.999 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.239 -0.776 -2.374 1.00 15.00 C ATOM 94 NE1 TRP A 435 -5.086 0.050 -3.336 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.932 -0.641 -3.593 1.00 15.00 C ATOM 96 CE3 TRP A 435 -2.017 -1.453 -2.370 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -3.442 -1.158 -4.792 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -1.532 -1.963 -3.559 1.00 15.00 C ATOM 99 CH2 TRP A 435 -2.244 -1.814 -4.755 1.00 15.00 C ATOM 0 H TRP A 435 -6.166 0.522 1.076 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.528 -1.878 0.714 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.757 1.030 0.386 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.658 -0.328 0.246 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.922 0.918 -1.520 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.797 0.294 -4.026 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.461 -1.576 -1.453 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.989 -1.044 -5.716 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.587 -2.486 -3.566 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.838 -2.226 -5.667 1.00 15.00 H new ATOM 110 N THR A 436 -3.124 -1.464 2.755 1.00 15.00 N ATOM 111 CA THR A 436 -2.507 -1.450 4.048 1.00 15.00 C ATOM 112 C THR A 436 -0.995 -1.337 3.896 1.00 15.00 C ATOM 113 O THR A 436 -0.405 -2.021 3.058 1.00 15.00 O ATOM 114 CB THR A 436 -2.850 -2.757 4.743 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.276 -2.919 4.807 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.251 -2.826 6.138 1.00 15.00 C ATOM 0 H THR A 436 -2.745 -2.170 2.124 1.00 15.00 H new ATOM 0 HA THR A 436 -2.865 -0.601 4.630 1.00 15.00 H new ATOM 0 HB THR A 436 -2.419 -3.570 4.158 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.489 -3.764 5.255 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.519 -3.775 6.602 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.166 -2.747 6.072 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.638 -2.005 6.741 1.00 15.00 H new ATOM 124 N GLU A 437 -0.368 -0.474 4.676 1.00 15.00 N ATOM 125 CA GLU A 437 1.073 -0.323 4.596 1.00 15.00 C ATOM 126 C GLU A 437 1.750 -0.811 5.877 1.00 15.00 C ATOM 127 O GLU A 437 1.364 -0.444 6.987 1.00 15.00 O ATOM 128 CB GLU A 437 1.465 1.131 4.289 1.00 15.00 C ATOM 129 CG GLU A 437 1.272 2.114 5.430 1.00 15.00 C ATOM 130 CD GLU A 437 -0.176 2.498 5.682 1.00 15.00 C ATOM 131 OE1 GLU A 437 -0.939 1.669 6.218 1.00 15.00 O ATOM 132 OE2 GLU A 437 -0.545 3.651 5.377 1.00 15.00 O ATOM 0 H GLU A 437 -0.827 0.125 5.363 1.00 15.00 H new ATOM 0 HA GLU A 437 1.424 -0.944 3.772 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.513 1.151 3.988 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.882 1.474 3.434 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.686 1.682 6.341 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.844 3.017 5.218 1.00 15.00 H new ATOM 139 N TYR A 438 2.760 -1.646 5.711 1.00 15.00 N ATOM 140 CA TYR A 438 3.564 -2.121 6.831 1.00 15.00 C ATOM 141 C TYR A 438 5.004 -1.682 6.626 1.00 15.00 C ATOM 142 O TYR A 438 5.552 -1.862 5.539 1.00 15.00 O ATOM 143 CB TYR A 438 3.529 -3.648 6.933 1.00 15.00 C ATOM 144 CG TYR A 438 2.151 -4.251 7.102 1.00 15.00 C ATOM 145 CD1 TYR A 438 1.516 -4.253 8.337 1.00 15.00 C ATOM 146 CD2 TYR A 438 1.501 -4.843 6.029 1.00 15.00 C ATOM 147 CE1 TYR A 438 0.270 -4.831 8.499 1.00 15.00 C ATOM 148 CE2 TYR A 438 0.254 -5.418 6.178 1.00 15.00 C ATOM 149 CZ TYR A 438 -0.358 -5.411 7.415 1.00 15.00 C ATOM 150 OH TYR A 438 -1.599 -5.994 7.568 1.00 15.00 O ATOM 0 H TYR A 438 3.047 -2.014 4.804 1.00 15.00 H new ATOM 0 HA TYR A 438 3.154 -1.701 7.749 1.00 15.00 H new ATOM 0 HB2 TYR A 438 3.984 -4.067 6.035 1.00 15.00 H new ATOM 0 HB3 TYR A 438 4.148 -3.954 7.776 1.00 15.00 H new ATOM 0 HD1 TYR A 438 2.003 -3.795 9.185 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.978 -4.855 5.060 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -0.209 -4.829 9.467 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.240 -5.871 5.331 1.00 15.00 H new ATOM 0 HH TYR A 438 -1.900 -6.354 6.708 1.00 15.00 H new ATOM 160 N LYS A 439 5.617 -1.105 7.650 1.00 15.00 N ATOM 161 CA LYS A 439 7.007 -0.685 7.548 1.00 15.00 C ATOM 162 C LYS A 439 7.898 -1.839 7.995 1.00 15.00 C ATOM 163 O LYS A 439 7.879 -2.248 9.156 1.00 15.00 O ATOM 164 CB LYS A 439 7.276 0.589 8.371 1.00 15.00 C ATOM 165 CG LYS A 439 8.635 1.250 8.105 1.00 15.00 C ATOM 166 CD LYS A 439 8.655 2.173 6.867 1.00 15.00 C ATOM 167 CE LYS A 439 8.052 3.551 7.125 1.00 15.00 C ATOM 168 NZ LYS A 439 6.568 3.535 7.220 1.00 15.00 N ATOM 0 H LYS A 439 5.179 -0.918 8.552 1.00 15.00 H new ATOM 0 HA LYS A 439 7.233 -0.433 6.512 1.00 15.00 H new ATOM 0 HB2 LYS A 439 6.488 1.313 8.162 1.00 15.00 H new ATOM 0 HB3 LYS A 439 7.209 0.342 9.430 1.00 15.00 H new ATOM 0 HG2 LYS A 439 8.923 1.830 8.982 1.00 15.00 H new ATOM 0 HG3 LYS A 439 9.387 0.471 7.977 1.00 15.00 H new ATOM 0 HD2 LYS A 439 9.685 2.293 6.530 1.00 15.00 H new ATOM 0 HD3 LYS A 439 8.108 1.692 6.056 1.00 15.00 H new ATOM 0 HE2 LYS A 439 8.464 3.953 8.051 1.00 15.00 H new ATOM 0 HE3 LYS A 439 8.351 4.227 6.323 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 6.230 4.469 7.529 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 6.163 3.310 6.289 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 6.272 2.815 7.909 1.00 15.00 H new ATOM 182 N THR A 440 8.665 -2.347 7.052 1.00 15.00 N ATOM 183 CA THR A 440 9.479 -3.532 7.231 1.00 15.00 C ATOM 184 C THR A 440 10.858 -3.167 7.749 1.00 15.00 C ATOM 185 O THR A 440 11.313 -2.049 7.543 1.00 15.00 O ATOM 186 CB THR A 440 9.607 -4.309 5.909 1.00 15.00 C ATOM 187 OG1 THR A 440 9.808 -3.390 4.827 1.00 15.00 O ATOM 188 CG2 THR A 440 8.360 -5.137 5.642 1.00 15.00 C ATOM 0 H THR A 440 8.741 -1.939 6.120 1.00 15.00 H new ATOM 0 HA THR A 440 8.986 -4.167 7.967 1.00 15.00 H new ATOM 0 HB THR A 440 10.461 -4.982 5.989 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.519 -3.725 4.241 1.00 15.00 H new ATOM 0 HG21 THR A 440 8.476 -5.676 4.702 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.216 -5.850 6.454 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.493 -4.479 5.578 1.00 15.00 H new ATOM 196 N ALA A 441 11.467 -4.083 8.504 1.00 15.00 N ATOM 197 CA ALA A 441 12.778 -3.869 9.139 1.00 15.00 C ATOM 198 C ALA A 441 13.837 -3.236 8.217 1.00 15.00 C ATOM 199 O ALA A 441 14.834 -2.698 8.706 1.00 15.00 O ATOM 200 CB ALA A 441 13.300 -5.184 9.695 1.00 15.00 C ATOM 0 H ALA A 441 11.066 -5.001 8.696 1.00 15.00 H new ATOM 0 HA ALA A 441 12.609 -3.148 9.938 1.00 15.00 H new ATOM 0 HB1 ALA A 441 14.270 -5.021 10.164 1.00 15.00 H new ATOM 0 HB2 ALA A 441 12.599 -5.570 10.435 1.00 15.00 H new ATOM 0 HB3 ALA A 441 13.405 -5.905 8.885 1.00 15.00 H new ATOM 206 N ASP A 442 13.640 -3.288 6.896 1.00 15.00 N ATOM 207 CA ASP A 442 14.553 -2.612 5.964 1.00 15.00 C ATOM 208 C ASP A 442 14.326 -1.100 5.999 1.00 15.00 C ATOM 209 O ASP A 442 15.017 -0.332 5.330 1.00 15.00 O ATOM 210 CB ASP A 442 14.397 -3.137 4.532 1.00 15.00 C ATOM 211 CG ASP A 442 13.031 -2.864 3.940 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.806 -1.746 3.432 1.00 15.00 O ATOM 213 OD2 ASP A 442 12.187 -3.780 3.961 1.00 15.00 O ATOM 0 H ASP A 442 12.868 -3.784 6.451 1.00 15.00 H new ATOM 0 HA ASP A 442 15.571 -2.829 6.287 1.00 15.00 H new ATOM 0 HB2 ASP A 442 15.158 -2.679 3.900 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.581 -4.211 4.524 1.00 15.00 H new ATOM 218 N GLY A 443 13.351 -0.694 6.800 1.00 15.00 N ATOM 219 CA GLY A 443 13.119 0.702 7.077 1.00 15.00 C ATOM 220 C GLY A 443 12.156 1.387 6.128 1.00 15.00 C ATOM 221 O GLY A 443 12.253 2.602 5.941 1.00 15.00 O ATOM 0 H GLY A 443 12.705 -1.327 7.271 1.00 15.00 H new ATOM 0 HA2 GLY A 443 12.736 0.797 8.093 1.00 15.00 H new ATOM 0 HA3 GLY A 443 14.073 1.228 7.046 1.00 15.00 H new ATOM 225 N LYS A 444 11.220 0.649 5.518 1.00 15.00 N ATOM 226 CA LYS A 444 10.163 1.313 4.748 1.00 15.00 C ATOM 227 C LYS A 444 8.871 0.486 4.660 1.00 15.00 C ATOM 228 O LYS A 444 8.836 -0.687 5.000 1.00 15.00 O ATOM 229 CB LYS A 444 10.484 1.524 3.349 1.00 15.00 C ATOM 230 CG LYS A 444 11.955 1.706 2.995 1.00 15.00 C ATOM 231 CD LYS A 444 12.163 1.846 1.494 1.00 15.00 C ATOM 232 CE LYS A 444 11.835 0.556 0.753 1.00 15.00 C ATOM 233 NZ LYS A 444 12.757 -0.550 1.123 1.00 15.00 N ATOM 0 H LYS A 444 11.172 -0.370 5.540 1.00 15.00 H new ATOM 0 HA LYS A 444 10.051 2.248 5.297 1.00 15.00 H new ATOM 0 HB2 LYS A 444 10.102 0.675 2.782 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.942 2.405 3.007 1.00 15.00 H new ATOM 0 HG2 LYS A 444 12.343 2.591 3.500 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.525 0.853 3.363 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.536 2.653 1.114 1.00 15.00 H new ATOM 0 HD3 LYS A 444 13.198 2.126 1.295 1.00 15.00 H new ATOM 0 HE2 LYS A 444 10.809 0.262 0.974 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.892 0.731 -0.321 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.611 -1.354 0.479 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.741 -0.221 1.048 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 12.565 -0.850 2.100 1.00 15.00 H new ATOM 247 N THR A 445 7.821 1.149 4.165 1.00 15.00 N ATOM 248 CA THR A 445 6.492 0.567 4.047 1.00 15.00 C ATOM 249 C THR A 445 6.209 0.051 2.646 1.00 15.00 C ATOM 250 O THR A 445 6.676 0.611 1.652 1.00 15.00 O ATOM 251 CB THR A 445 5.404 1.601 4.381 1.00 15.00 C ATOM 252 OG1 THR A 445 5.934 2.927 4.263 1.00 15.00 O ATOM 253 CG2 THR A 445 4.842 1.405 5.773 1.00 15.00 C ATOM 0 H THR A 445 7.876 2.112 3.834 1.00 15.00 H new ATOM 0 HA THR A 445 6.470 -0.263 4.753 1.00 15.00 H new ATOM 0 HB THR A 445 4.592 1.459 3.668 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.234 3.579 4.476 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.077 2.157 5.966 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.401 0.411 5.851 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.642 1.505 6.506 1.00 15.00 H new ATOM 261 N TYR A 446 5.409 -0.996 2.589 1.00 15.00 N ATOM 262 CA TYR A 446 4.936 -1.551 1.332 1.00 15.00 C ATOM 263 C TYR A 446 3.415 -1.620 1.378 1.00 15.00 C ATOM 264 O TYR A 446 2.835 -1.806 2.453 1.00 15.00 O ATOM 265 CB TYR A 446 5.550 -2.937 1.087 1.00 15.00 C ATOM 266 CG TYR A 446 5.045 -4.030 2.010 1.00 15.00 C ATOM 267 CD1 TYR A 446 5.648 -4.267 3.239 1.00 15.00 C ATOM 268 CD2 TYR A 446 3.973 -4.830 1.641 1.00 15.00 C ATOM 269 CE1 TYR A 446 5.192 -5.268 4.076 1.00 15.00 C ATOM 270 CE2 TYR A 446 3.510 -5.832 2.472 1.00 15.00 C ATOM 271 CZ TYR A 446 4.124 -6.047 3.688 1.00 15.00 C ATOM 272 OH TYR A 446 3.666 -7.044 4.518 1.00 15.00 O ATOM 0 H TYR A 446 5.067 -1.488 3.414 1.00 15.00 H new ATOM 0 HA TYR A 446 5.244 -0.913 0.503 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.350 -3.230 0.056 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.632 -2.863 1.193 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.487 -3.659 3.545 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.492 -4.667 0.688 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.670 -5.439 5.029 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.672 -6.443 2.171 1.00 15.00 H new ATOM 0 HH TYR A 446 2.979 -6.682 5.116 1.00 15.00 H new ATOM 282 N TYR A 447 2.765 -1.476 0.233 1.00 15.00 N ATOM 283 CA TYR A 447 1.315 -1.369 0.202 1.00 15.00 C ATOM 284 C TYR A 447 0.663 -2.654 -0.292 1.00 15.00 C ATOM 285 O TYR A 447 0.989 -3.162 -1.364 1.00 15.00 O ATOM 286 CB TYR A 447 0.897 -0.188 -0.671 1.00 15.00 C ATOM 287 CG TYR A 447 1.384 1.143 -0.145 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.897 1.657 1.049 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.330 1.886 -0.839 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.339 2.872 1.541 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.775 3.104 -0.357 1.00 15.00 C ATOM 292 CZ TYR A 447 2.277 3.591 0.833 1.00 15.00 C ATOM 293 OH TYR A 447 2.715 4.805 1.308 1.00 15.00 O ATOM 0 H TYR A 447 3.215 -1.431 -0.681 1.00 15.00 H new ATOM 0 HA TYR A 447 0.971 -1.201 1.222 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.283 -0.336 -1.680 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.190 -0.166 -0.745 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.159 1.098 1.605 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.725 1.507 -1.770 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.951 3.254 2.474 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.509 3.671 -0.910 1.00 15.00 H new ATOM 0 HH TYR A 447 3.376 5.179 0.689 1.00 15.00 H new ATOM 303 N TYR A 448 -0.263 -3.164 0.505 1.00 15.00 N ATOM 304 CA TYR A 448 -0.993 -4.381 0.179 1.00 15.00 C ATOM 305 C TYR A 448 -2.477 -4.079 -0.047 1.00 15.00 C ATOM 306 O TYR A 448 -3.134 -3.506 0.820 1.00 15.00 O ATOM 307 CB TYR A 448 -0.824 -5.397 1.316 1.00 15.00 C ATOM 308 CG TYR A 448 -1.721 -6.614 1.209 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.403 -7.670 0.367 1.00 15.00 C ATOM 310 CD2 TYR A 448 -2.885 -6.705 1.963 1.00 15.00 C ATOM 311 CE1 TYR A 448 -2.220 -8.780 0.275 1.00 15.00 C ATOM 312 CE2 TYR A 448 -3.706 -7.811 1.879 1.00 15.00 C ATOM 313 CZ TYR A 448 -3.370 -8.845 1.034 1.00 15.00 C ATOM 314 OH TYR A 448 -4.191 -9.945 0.943 1.00 15.00 O ATOM 0 H TYR A 448 -0.530 -2.746 1.396 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.589 -4.799 -0.743 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.214 -5.728 1.340 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.021 -4.898 2.265 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.502 -7.623 -0.226 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.152 -5.896 2.627 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -1.960 -9.592 -0.387 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.607 -7.865 2.472 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.957 -9.832 1.544 1.00 15.00 H new ATOM 324 N ASN A 449 -2.990 -4.463 -1.211 1.00 15.00 N ATOM 325 CA ASN A 449 -4.411 -4.293 -1.531 1.00 15.00 C ATOM 326 C ASN A 449 -5.189 -5.526 -1.101 1.00 15.00 C ATOM 327 O ASN A 449 -4.779 -6.652 -1.384 1.00 15.00 O ATOM 328 CB ASN A 449 -4.607 -4.061 -3.029 1.00 15.00 C ATOM 329 CG ASN A 449 -6.065 -3.873 -3.418 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.765 -4.836 -3.719 1.00 15.00 O ATOM 331 ND2 ASN A 449 -6.545 -2.639 -3.392 1.00 15.00 N ATOM 0 H ASN A 449 -2.443 -4.897 -1.955 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.781 -3.421 -0.992 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -4.040 -3.181 -3.331 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -4.197 -4.908 -3.579 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -7.523 -2.467 -3.626 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.937 -1.861 -3.138 1.00 15.00 H new ATOM 338 N ASN A 450 -6.325 -5.307 -0.453 1.00 15.00 N ATOM 339 CA ASN A 450 -7.096 -6.394 0.145 1.00 15.00 C ATOM 340 C ASN A 450 -8.137 -6.986 -0.811 1.00 15.00 C ATOM 341 O ASN A 450 -8.841 -7.925 -0.449 1.00 15.00 O ATOM 342 CB ASN A 450 -7.782 -5.912 1.428 1.00 15.00 C ATOM 343 CG ASN A 450 -6.798 -5.629 2.549 1.00 15.00 C ATOM 344 OD1 ASN A 450 -6.467 -6.514 3.337 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.325 -4.392 2.632 1.00 15.00 N ATOM 0 H ASN A 450 -6.737 -4.382 -0.326 1.00 15.00 H new ATOM 0 HA ASN A 450 -6.387 -7.189 0.377 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -8.351 -5.008 1.213 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -8.496 -6.666 1.759 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.663 -4.148 3.368 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.624 -3.686 1.959 1.00 15.00 H new ATOM 352 N ARG A 451 -8.244 -6.456 -2.025 1.00 15.00 N ATOM 353 CA ARG A 451 -9.179 -7.015 -3.002 1.00 15.00 C ATOM 354 C ARG A 451 -8.465 -7.907 -4.007 1.00 15.00 C ATOM 355 O ARG A 451 -8.947 -8.989 -4.336 1.00 15.00 O ATOM 356 CB ARG A 451 -9.959 -5.928 -3.745 1.00 15.00 C ATOM 357 CG ARG A 451 -11.147 -5.382 -2.971 1.00 15.00 C ATOM 358 CD ARG A 451 -12.054 -4.548 -3.865 1.00 15.00 C ATOM 359 NE ARG A 451 -11.377 -3.359 -4.374 1.00 15.00 N ATOM 360 CZ ARG A 451 -11.445 -2.927 -5.629 1.00 15.00 C ATOM 361 NH1 ARG A 451 -12.175 -3.579 -6.522 1.00 15.00 N ATOM 362 NH2 ARG A 451 -10.768 -1.841 -5.990 1.00 15.00 N ATOM 0 H ARG A 451 -7.706 -5.654 -2.355 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.889 -7.616 -2.434 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -9.283 -5.106 -3.980 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -10.311 -6.332 -4.694 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -11.715 -6.208 -2.542 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -10.793 -4.773 -2.139 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -12.397 -5.156 -4.702 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -12.940 -4.249 -3.305 1.00 15.00 H new ATOM 0 HE ARG A 451 -10.810 -2.821 -3.719 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -12.688 -4.417 -6.248 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -12.224 -3.243 -7.484 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -10.200 -1.343 -5.305 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -10.817 -1.506 -6.952 1.00 15.00 H new ATOM 376 N THR A 452 -7.337 -7.441 -4.519 1.00 15.00 N ATOM 377 CA THR A 452 -6.555 -8.220 -5.466 1.00 15.00 C ATOM 378 C THR A 452 -5.518 -9.063 -4.734 1.00 15.00 C ATOM 379 O THR A 452 -4.989 -10.033 -5.284 1.00 15.00 O ATOM 380 CB THR A 452 -5.853 -7.299 -6.480 1.00 15.00 C ATOM 381 OG1 THR A 452 -5.201 -6.229 -5.787 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.851 -6.729 -7.479 1.00 15.00 C ATOM 0 H THR A 452 -6.942 -6.527 -4.295 1.00 15.00 H new ATOM 0 HA THR A 452 -7.236 -8.880 -6.003 1.00 15.00 H new ATOM 0 HB THR A 452 -5.116 -7.887 -7.027 1.00 15.00 H new ATOM 0 HG1 THR A 452 -4.531 -5.820 -6.373 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.330 -6.082 -8.185 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.330 -7.545 -8.020 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.608 -6.152 -6.948 1.00 15.00 H new ATOM 390 N GLU A 453 -5.260 -8.688 -3.479 1.00 15.00 N ATOM 391 CA GLU A 453 -4.274 -9.358 -2.638 1.00 15.00 C ATOM 392 C GLU A 453 -2.887 -9.236 -3.247 1.00 15.00 C ATOM 393 O GLU A 453 -2.277 -10.226 -3.652 1.00 15.00 O ATOM 394 CB GLU A 453 -4.636 -10.830 -2.418 1.00 15.00 C ATOM 395 CG GLU A 453 -6.021 -11.030 -1.831 1.00 15.00 C ATOM 396 CD GLU A 453 -6.353 -12.490 -1.616 1.00 15.00 C ATOM 397 OE1 GLU A 453 -6.624 -13.193 -2.609 1.00 15.00 O ATOM 398 OE2 GLU A 453 -6.350 -12.941 -0.451 1.00 15.00 O ATOM 0 H GLU A 453 -5.732 -7.909 -3.019 1.00 15.00 H new ATOM 0 HA GLU A 453 -4.275 -8.866 -1.665 1.00 15.00 H new ATOM 0 HB2 GLU A 453 -4.573 -11.358 -3.370 1.00 15.00 H new ATOM 0 HB3 GLU A 453 -3.899 -11.282 -1.754 1.00 15.00 H new ATOM 0 HG2 GLU A 453 -6.089 -10.501 -0.880 1.00 15.00 H new ATOM 0 HG3 GLU A 453 -6.762 -10.586 -2.496 1.00 15.00 H new ATOM 405 N GLU A 454 -2.402 -8.010 -3.321 1.00 15.00 N ATOM 406 CA GLU A 454 -1.096 -7.742 -3.903 1.00 15.00 C ATOM 407 C GLU A 454 -0.316 -6.768 -3.032 1.00 15.00 C ATOM 408 O GLU A 454 -0.883 -5.827 -2.476 1.00 15.00 O ATOM 409 CB GLU A 454 -1.248 -7.180 -5.321 1.00 15.00 C ATOM 410 CG GLU A 454 -1.921 -5.817 -5.381 1.00 15.00 C ATOM 411 CD GLU A 454 -2.090 -5.314 -6.799 1.00 15.00 C ATOM 412 OE1 GLU A 454 -1.072 -4.987 -7.449 1.00 15.00 O ATOM 413 OE2 GLU A 454 -3.239 -5.238 -7.270 1.00 15.00 O ATOM 0 H GLU A 454 -2.893 -7.181 -2.985 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.544 -8.680 -3.957 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.261 -7.106 -5.779 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -1.825 -7.885 -5.919 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.898 -5.877 -4.902 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -1.330 -5.099 -4.812 1.00 15.00 H new ATOM 420 N SER A 455 0.979 -6.996 -2.922 1.00 15.00 N ATOM 421 CA SER A 455 1.840 -6.135 -2.134 1.00 15.00 C ATOM 422 C SER A 455 2.912 -5.506 -3.023 1.00 15.00 C ATOM 423 O SER A 455 3.777 -6.202 -3.556 1.00 15.00 O ATOM 424 CB SER A 455 2.469 -6.937 -0.992 1.00 15.00 C ATOM 425 OG SER A 455 2.932 -8.196 -1.448 1.00 15.00 O ATOM 0 H SER A 455 1.460 -7.775 -3.371 1.00 15.00 H new ATOM 0 HA SER A 455 1.248 -5.329 -1.701 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.298 -6.375 -0.562 1.00 15.00 H new ATOM 0 HB3 SER A 455 1.736 -7.081 -0.198 1.00 15.00 H new ATOM 0 HG SER A 455 3.377 -8.087 -2.315 1.00 15.00 H new ATOM 431 N THR A 456 2.834 -4.196 -3.191 1.00 15.00 N ATOM 432 CA THR A 456 3.730 -3.486 -4.088 1.00 15.00 C ATOM 433 C THR A 456 4.302 -2.238 -3.424 1.00 15.00 C ATOM 434 O THR A 456 3.684 -1.650 -2.531 1.00 15.00 O ATOM 435 CB THR A 456 3.018 -3.099 -5.402 1.00 15.00 C ATOM 436 OG1 THR A 456 3.935 -2.447 -6.288 1.00 15.00 O ATOM 437 CG2 THR A 456 1.824 -2.190 -5.144 1.00 15.00 C ATOM 0 H THR A 456 2.156 -3.601 -2.715 1.00 15.00 H new ATOM 0 HA THR A 456 4.551 -4.164 -4.323 1.00 15.00 H new ATOM 0 HB THR A 456 2.654 -4.018 -5.863 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.473 -2.208 -7.119 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.347 -1.938 -6.091 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.108 -2.703 -4.503 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.161 -1.277 -4.653 1.00 15.00 H new ATOM 445 N TRP A 457 5.506 -1.867 -3.835 1.00 15.00 N ATOM 446 CA TRP A 457 6.155 -0.669 -3.329 1.00 15.00 C ATOM 447 C TRP A 457 5.748 0.548 -4.160 1.00 15.00 C ATOM 448 O TRP A 457 6.141 1.680 -3.866 1.00 15.00 O ATOM 449 CB TRP A 457 7.675 -0.844 -3.342 1.00 15.00 C ATOM 450 CG TRP A 457 8.140 -1.994 -2.503 1.00 15.00 C ATOM 451 CD1 TRP A 457 8.286 -3.293 -2.898 1.00 15.00 C ATOM 452 CD2 TRP A 457 8.512 -1.950 -1.123 1.00 15.00 C ATOM 453 NE1 TRP A 457 8.734 -4.057 -1.848 1.00 15.00 N ATOM 454 CE2 TRP A 457 8.882 -3.253 -0.744 1.00 15.00 C ATOM 455 CE3 TRP A 457 8.573 -0.933 -0.171 1.00 15.00 C ATOM 456 CZ2 TRP A 457 9.305 -3.562 0.550 1.00 15.00 C ATOM 457 CZ3 TRP A 457 8.990 -1.243 1.108 1.00 15.00 C ATOM 458 CH2 TRP A 457 9.353 -2.541 1.460 1.00 15.00 C ATOM 0 H TRP A 457 6.055 -2.383 -4.522 1.00 15.00 H new ATOM 0 HA TRP A 457 5.834 -0.506 -2.300 1.00 15.00 H new ATOM 0 HB2 TRP A 457 8.009 -0.992 -4.369 1.00 15.00 H new ATOM 0 HB3 TRP A 457 8.144 0.073 -2.984 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.079 -3.665 -3.891 1.00 15.00 H new ATOM 0 HE1 TRP A 457 8.926 -5.058 -1.882 1.00 15.00 H new ATOM 0 HE3 TRP A 457 8.299 0.079 -0.430 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.584 -4.569 0.823 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.036 -0.462 1.852 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.678 -2.745 2.469 1.00 15.00 H new ATOM 469 N GLU A 458 4.961 0.303 -5.201 1.00 15.00 N ATOM 470 CA GLU A 458 4.420 1.373 -6.017 1.00 15.00 C ATOM 471 C GLU A 458 3.190 1.947 -5.328 1.00 15.00 C ATOM 472 O GLU A 458 2.358 1.198 -4.818 1.00 15.00 O ATOM 473 CB GLU A 458 4.076 0.858 -7.418 1.00 15.00 C ATOM 474 CG GLU A 458 3.692 1.960 -8.390 1.00 15.00 C ATOM 475 CD GLU A 458 4.741 3.051 -8.464 1.00 15.00 C ATOM 476 OE1 GLU A 458 4.657 4.014 -7.675 1.00 15.00 O ATOM 477 OE2 GLU A 458 5.661 2.944 -9.297 1.00 15.00 O ATOM 0 H GLU A 458 4.685 -0.633 -5.497 1.00 15.00 H new ATOM 0 HA GLU A 458 5.165 2.160 -6.131 1.00 15.00 H new ATOM 0 HB2 GLU A 458 4.932 0.314 -7.817 1.00 15.00 H new ATOM 0 HB3 GLU A 458 3.253 0.147 -7.343 1.00 15.00 H new ATOM 0 HG2 GLU A 458 3.545 1.532 -9.382 1.00 15.00 H new ATOM 0 HG3 GLU A 458 2.740 2.394 -8.086 1.00 15.00 H new ATOM 484 N LYS A 459 3.083 3.267 -5.317 1.00 15.00 N ATOM 485 CA LYS A 459 2.046 3.946 -4.552 1.00 15.00 C ATOM 486 C LYS A 459 0.674 3.758 -5.201 1.00 15.00 C ATOM 487 O LYS A 459 0.442 4.199 -6.328 1.00 15.00 O ATOM 488 CB LYS A 459 2.382 5.434 -4.418 1.00 15.00 C ATOM 489 CG LYS A 459 1.782 6.095 -3.185 1.00 15.00 C ATOM 490 CD LYS A 459 2.262 7.529 -3.052 1.00 15.00 C ATOM 491 CE LYS A 459 2.086 8.062 -1.640 1.00 15.00 C ATOM 492 NZ LYS A 459 0.658 8.159 -1.238 1.00 15.00 N ATOM 0 H LYS A 459 3.704 3.892 -5.831 1.00 15.00 H new ATOM 0 HA LYS A 459 2.006 3.504 -3.556 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.465 5.550 -4.389 1.00 15.00 H new ATOM 0 HB3 LYS A 459 2.029 5.957 -5.307 1.00 15.00 H new ATOM 0 HG2 LYS A 459 0.694 6.076 -3.250 1.00 15.00 H new ATOM 0 HG3 LYS A 459 2.058 5.531 -2.294 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.314 7.586 -3.332 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.712 8.161 -3.749 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.612 7.411 -0.942 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.547 9.047 -1.567 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 0.383 9.160 -1.173 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 0.065 7.682 -1.947 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.526 7.703 -0.313 1.00 15.00 H new ATOM 506 N PRO A 460 -0.233 3.065 -4.494 1.00 15.00 N ATOM 507 CA PRO A 460 -1.608 2.819 -4.929 1.00 15.00 C ATOM 508 C PRO A 460 -2.284 4.039 -5.543 1.00 15.00 C ATOM 509 O PRO A 460 -2.225 5.140 -4.996 1.00 15.00 O ATOM 510 CB PRO A 460 -2.339 2.427 -3.639 1.00 15.00 C ATOM 511 CG PRO A 460 -1.307 2.380 -2.554 1.00 15.00 C ATOM 512 CD PRO A 460 0.036 2.416 -3.215 1.00 15.00 C ATOM 0 HA PRO A 460 -1.629 2.060 -5.711 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.118 3.151 -3.401 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.827 1.459 -3.750 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.424 3.225 -1.875 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.418 1.474 -1.957 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.760 2.977 -2.624 1.00 15.00 H new ATOM 0 HD3 PRO A 460 0.444 1.414 -3.351 1.00 15.00 H new ATOM 520 N GLN A 461 -2.940 3.815 -6.671 1.00 15.00 N ATOM 521 CA GLN A 461 -3.714 4.849 -7.351 1.00 15.00 C ATOM 522 C GLN A 461 -4.751 5.457 -6.416 1.00 15.00 C ATOM 523 O GLN A 461 -4.929 6.672 -6.353 1.00 15.00 O ATOM 524 CB GLN A 461 -4.422 4.229 -8.550 1.00 15.00 C ATOM 525 CG GLN A 461 -5.288 5.200 -9.335 1.00 15.00 C ATOM 526 CD GLN A 461 -5.985 4.529 -10.499 1.00 15.00 C ATOM 527 OE1 GLN A 461 -5.482 4.524 -11.624 1.00 15.00 O ATOM 528 NE2 GLN A 461 -7.133 3.926 -10.229 1.00 15.00 N ATOM 0 H GLN A 461 -2.953 2.911 -7.144 1.00 15.00 H new ATOM 0 HA GLN A 461 -3.036 5.639 -7.674 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -3.674 3.805 -9.219 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -5.044 3.404 -8.203 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -6.033 5.639 -8.671 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -4.670 6.018 -9.706 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -7.514 3.955 -9.283 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -7.636 3.433 -10.967 1.00 15.00 H new ATOM 537 N GLU A 462 -5.429 4.582 -5.695 1.00 15.00 N ATOM 538 CA GLU A 462 -6.508 4.975 -4.785 1.00 15.00 C ATOM 539 C GLU A 462 -5.984 5.753 -3.581 1.00 15.00 C ATOM 540 O GLU A 462 -6.764 6.227 -2.750 1.00 15.00 O ATOM 541 CB GLU A 462 -7.233 3.733 -4.271 1.00 15.00 C ATOM 542 CG GLU A 462 -7.501 2.691 -5.339 1.00 15.00 C ATOM 543 CD GLU A 462 -8.326 3.230 -6.492 1.00 15.00 C ATOM 544 OE1 GLU A 462 -9.534 3.486 -6.292 1.00 15.00 O ATOM 545 OE2 GLU A 462 -7.774 3.388 -7.601 1.00 15.00 O ATOM 0 H GLU A 462 -5.253 3.578 -5.719 1.00 15.00 H new ATOM 0 HA GLU A 462 -7.186 5.615 -5.350 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -6.639 3.280 -3.477 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -8.181 4.036 -3.827 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -6.551 2.317 -5.721 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -8.020 1.844 -4.891 1.00 15.00 H new ATOM 552 N LEU A 463 -4.672 5.876 -3.482 1.00 15.00 N ATOM 553 CA LEU A 463 -4.049 6.425 -2.293 1.00 15.00 C ATOM 554 C LEU A 463 -2.797 7.209 -2.674 1.00 15.00 C ATOM 555 O LEU A 463 -1.856 7.319 -1.889 1.00 15.00 O ATOM 556 CB LEU A 463 -3.692 5.269 -1.360 1.00 15.00 C ATOM 557 CG LEU A 463 -3.420 5.656 0.096 1.00 15.00 C ATOM 558 CD1 LEU A 463 -4.669 6.241 0.736 1.00 15.00 C ATOM 559 CD2 LEU A 463 -2.924 4.448 0.877 1.00 15.00 C ATOM 0 H LEU A 463 -4.017 5.602 -4.214 1.00 15.00 H new ATOM 0 HA LEU A 463 -4.734 7.107 -1.789 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -4.507 4.545 -1.379 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -2.809 4.766 -1.755 1.00 15.00 H new ATOM 0 HG LEU A 463 -2.643 6.420 0.115 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -4.456 6.510 1.771 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -4.977 7.130 0.186 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -5.471 5.503 0.711 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -2.734 4.736 1.911 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -3.680 3.663 0.852 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -2.002 4.078 0.428 1.00 15.00 H new