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 USER MOD Set 1.2: A 450 ASN : amide:sc= 1.16 K(o=1.2,f=-0.15) USER MOD Set 2.1: A 449 ASN : amide:sc= -1.99! C(o=-1.1!,f=-9.9!) USER MOD Set 2.2: A 452 THR OG1 : rot 166:sc= 0.882 USER MOD Set 3.1: A 439 LYS NZ :NH3+ 170:sc= 1.24 (180deg=0) USER MOD Set 3.2: A 445 THR OG1 : rot 180:sc= 1.08 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 88:sc= 1.08 USER MOD Single : A 444 LYS NZ :NH3+ 160:sc= 1.12 (180deg=0.752) USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc=-0.00308 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.81 USER MOD Single : A 455 SER OG : rot 36:sc= 0.151 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 148:sc= 0.651 (180deg=0.367) USER MOD Single : A 461 GLN : amide:sc= -1.32 K(o=-1.3,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -8.413 0.513 1.425 1.00 15.00 N ATOM 72 CA GLU A 434 -8.273 -0.677 0.587 1.00 15.00 C ATOM 73 C GLU A 434 -6.865 -1.248 0.674 1.00 15.00 C ATOM 74 O GLU A 434 -6.654 -2.454 0.530 1.00 15.00 O ATOM 75 CB GLU A 434 -8.586 -0.356 -0.873 1.00 15.00 C ATOM 76 CG GLU A 434 -8.594 -1.578 -1.760 1.00 15.00 C ATOM 77 CD GLU A 434 -9.647 -2.580 -1.351 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.832 -2.361 -1.677 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.294 -3.594 -0.715 1.00 15.00 O ATOM 0 HA GLU A 434 -8.984 -1.416 0.958 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -9.558 0.134 -0.931 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.849 0.354 -1.249 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.768 -1.273 -2.792 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.613 -2.053 -1.729 1.00 15.00 H new ATOM 86 N TRP A 435 -5.898 -0.380 0.903 1.00 15.00 N ATOM 87 CA TRP A 435 -4.534 -0.826 1.048 1.00 15.00 C ATOM 88 C TRP A 435 -4.063 -0.636 2.461 1.00 15.00 C ATOM 89 O TRP A 435 -4.485 0.281 3.170 1.00 15.00 O ATOM 90 CB TRP A 435 -3.570 -0.099 0.128 1.00 15.00 C ATOM 91 CG TRP A 435 -3.925 -0.191 -1.330 1.00 15.00 C ATOM 92 CD1 TRP A 435 -4.986 0.406 -1.947 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.217 -0.903 -2.352 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.996 0.090 -3.281 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.919 -0.705 -3.559 1.00 15.00 C ATOM 96 CE3 TRP A 435 -2.066 -1.695 -2.368 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -3.503 -1.265 -4.765 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -1.654 -2.249 -3.566 1.00 15.00 C ATOM 99 CH2 TRP A 435 -2.371 -2.032 -4.749 1.00 15.00 C ATOM 0 H TRP A 435 -6.033 0.627 0.991 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.538 -1.882 0.777 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.532 0.952 0.416 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.569 -0.506 0.274 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.712 1.036 -1.456 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.695 0.398 -3.957 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.508 -1.871 -1.460 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -4.054 -1.099 -5.679 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.764 -2.860 -3.590 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -2.023 -2.480 -5.668 1.00 15.00 H new ATOM 110 N THR A 436 -3.171 -1.501 2.839 1.00 15.00 N ATOM 111 CA THR A 436 -2.559 -1.467 4.132 1.00 15.00 C ATOM 112 C THR A 436 -1.051 -1.385 3.969 1.00 15.00 C ATOM 113 O THR A 436 -0.459 -2.182 3.242 1.00 15.00 O ATOM 114 CB THR A 436 -2.918 -2.740 4.869 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.345 -2.899 4.888 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.370 -2.741 6.289 1.00 15.00 C ATOM 0 H THR A 436 -2.843 -2.264 2.247 1.00 15.00 H new ATOM 0 HA THR A 436 -2.910 -0.600 4.692 1.00 15.00 H new ATOM 0 HB THR A 436 -2.462 -3.578 4.341 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.576 -3.724 5.364 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.648 -3.671 6.786 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.284 -2.656 6.260 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.785 -1.897 6.840 1.00 15.00 H new ATOM 124 N GLU A 437 -0.438 -0.422 4.616 1.00 15.00 N ATOM 125 CA GLU A 437 0.989 -0.225 4.480 1.00 15.00 C ATOM 126 C GLU A 437 1.732 -0.730 5.715 1.00 15.00 C ATOM 127 O GLU A 437 1.446 -0.338 6.849 1.00 15.00 O ATOM 128 CB GLU A 437 1.315 1.249 4.175 1.00 15.00 C ATOM 129 CG GLU A 437 1.295 2.204 5.359 1.00 15.00 C ATOM 130 CD GLU A 437 -0.082 2.447 5.960 1.00 15.00 C ATOM 131 OE1 GLU A 437 -1.089 1.963 5.403 1.00 15.00 O ATOM 132 OE2 GLU A 437 -0.157 3.134 7.001 1.00 15.00 O ATOM 0 H GLU A 437 -0.902 0.237 5.241 1.00 15.00 H new ATOM 0 HA GLU A 437 1.336 -0.815 3.632 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.303 1.293 3.717 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.603 1.610 3.433 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.951 1.811 6.136 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.712 3.160 5.044 1.00 15.00 H new ATOM 139 N TYR A 438 2.674 -1.626 5.477 1.00 15.00 N ATOM 140 CA TYR A 438 3.497 -2.192 6.538 1.00 15.00 C ATOM 141 C TYR A 438 4.931 -1.719 6.370 1.00 15.00 C ATOM 142 O TYR A 438 5.479 -1.809 5.273 1.00 15.00 O ATOM 143 CB TYR A 438 3.489 -3.724 6.478 1.00 15.00 C ATOM 144 CG TYR A 438 2.117 -4.361 6.447 1.00 15.00 C ATOM 145 CD1 TYR A 438 1.382 -4.539 7.610 1.00 15.00 C ATOM 146 CD2 TYR A 438 1.571 -4.812 5.251 1.00 15.00 C ATOM 147 CE1 TYR A 438 0.140 -5.144 7.584 1.00 15.00 C ATOM 148 CE2 TYR A 438 0.329 -5.414 5.216 1.00 15.00 C ATOM 149 CZ TYR A 438 -0.381 -5.579 6.384 1.00 15.00 C ATOM 150 OH TYR A 438 -1.617 -6.183 6.355 1.00 15.00 O ATOM 0 H TYR A 438 2.892 -1.983 4.546 1.00 15.00 H new ATOM 0 HA TYR A 438 3.090 -1.866 7.495 1.00 15.00 H new ATOM 0 HB2 TYR A 438 4.039 -4.040 5.591 1.00 15.00 H new ATOM 0 HB3 TYR A 438 4.031 -4.108 7.342 1.00 15.00 H new ATOM 0 HD1 TYR A 438 1.787 -4.199 8.552 1.00 15.00 H new ATOM 0 HD2 TYR A 438 2.128 -4.689 4.334 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -0.419 -5.275 8.498 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.083 -5.754 4.277 1.00 15.00 H new ATOM 0 HH TYR A 438 -1.839 -6.430 5.433 1.00 15.00 H new ATOM 160 N LYS A 439 5.545 -1.222 7.435 1.00 15.00 N ATOM 161 CA LYS A 439 6.945 -0.835 7.358 1.00 15.00 C ATOM 162 C LYS A 439 7.815 -2.039 7.731 1.00 15.00 C ATOM 163 O LYS A 439 7.729 -2.572 8.837 1.00 15.00 O ATOM 164 CB LYS A 439 7.251 0.382 8.255 1.00 15.00 C ATOM 165 CG LYS A 439 8.572 1.093 7.923 1.00 15.00 C ATOM 166 CD LYS A 439 8.449 2.088 6.753 1.00 15.00 C ATOM 167 CE LYS A 439 7.683 3.341 7.139 1.00 15.00 C ATOM 168 NZ LYS A 439 7.437 4.230 5.974 1.00 15.00 N ATOM 0 H LYS A 439 5.106 -1.080 8.345 1.00 15.00 H new ATOM 0 HA LYS A 439 7.173 -0.529 6.337 1.00 15.00 H new ATOM 0 HB2 LYS A 439 6.434 1.098 8.168 1.00 15.00 H new ATOM 0 HB3 LYS A 439 7.279 0.055 9.295 1.00 15.00 H new ATOM 0 HG2 LYS A 439 8.923 1.624 8.808 1.00 15.00 H new ATOM 0 HG3 LYS A 439 9.327 0.346 7.678 1.00 15.00 H new ATOM 0 HD2 LYS A 439 9.445 2.366 6.409 1.00 15.00 H new ATOM 0 HD3 LYS A 439 7.947 1.601 5.917 1.00 15.00 H new ATOM 0 HE2 LYS A 439 6.730 3.059 7.586 1.00 15.00 H new ATOM 0 HE3 LYS A 439 8.242 3.887 7.899 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 6.772 4.982 6.245 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 8.335 4.656 5.667 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 7.032 3.675 5.193 1.00 15.00 H new ATOM 182 N THR A 440 8.646 -2.441 6.792 1.00 15.00 N ATOM 183 CA THR A 440 9.471 -3.628 6.898 1.00 15.00 C ATOM 184 C THR A 440 10.809 -3.292 7.534 1.00 15.00 C ATOM 185 O THR A 440 11.238 -2.146 7.487 1.00 15.00 O ATOM 186 CB THR A 440 9.692 -4.263 5.512 1.00 15.00 C ATOM 187 OG1 THR A 440 9.764 -3.239 4.513 1.00 15.00 O ATOM 188 CG2 THR A 440 8.568 -5.224 5.173 1.00 15.00 C ATOM 0 H THR A 440 8.770 -1.940 5.912 1.00 15.00 H new ATOM 0 HA THR A 440 8.951 -4.346 7.532 1.00 15.00 H new ATOM 0 HB THR A 440 10.630 -4.818 5.536 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.690 -2.928 4.430 1.00 15.00 H new ATOM 0 HG21 THR A 440 8.746 -5.660 4.190 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.530 -6.017 5.920 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.620 -4.687 5.165 1.00 15.00 H new ATOM 196 N ALA A 441 11.396 -4.268 8.224 1.00 15.00 N ATOM 197 CA ALA A 441 12.658 -4.104 8.957 1.00 15.00 C ATOM 198 C ALA A 441 13.741 -3.333 8.179 1.00 15.00 C ATOM 199 O ALA A 441 14.655 -2.779 8.791 1.00 15.00 O ATOM 200 CB ALA A 441 13.189 -5.468 9.370 1.00 15.00 C ATOM 0 H ALA A 441 11.007 -5.208 8.293 1.00 15.00 H new ATOM 0 HA ALA A 441 12.427 -3.497 9.832 1.00 15.00 H new ATOM 0 HB1 ALA A 441 14.126 -5.344 9.914 1.00 15.00 H new ATOM 0 HB2 ALA A 441 12.460 -5.963 10.011 1.00 15.00 H new ATOM 0 HB3 ALA A 441 13.363 -6.075 8.482 1.00 15.00 H new ATOM 206 N ASP A 442 13.648 -3.283 6.847 1.00 15.00 N ATOM 207 CA ASP A 442 14.600 -2.507 6.041 1.00 15.00 C ATOM 208 C ASP A 442 14.346 -1.009 6.221 1.00 15.00 C ATOM 209 O ASP A 442 15.136 -0.169 5.795 1.00 15.00 O ATOM 210 CB ASP A 442 14.491 -2.860 4.557 1.00 15.00 C ATOM 211 CG ASP A 442 13.325 -2.161 3.891 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.178 -2.568 4.133 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.556 -1.188 3.138 1.00 15.00 O ATOM 0 H ASP A 442 12.930 -3.766 6.306 1.00 15.00 H new ATOM 0 HA ASP A 442 15.604 -2.756 6.386 1.00 15.00 H new ATOM 0 HB2 ASP A 442 15.416 -2.585 4.050 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.377 -3.939 4.449 1.00 15.00 H new ATOM 218 N GLY A 443 13.249 -0.698 6.891 1.00 15.00 N ATOM 219 CA GLY A 443 12.894 0.667 7.192 1.00 15.00 C ATOM 220 C GLY A 443 12.026 1.361 6.154 1.00 15.00 C ATOM 221 O GLY A 443 12.115 2.580 6.012 1.00 15.00 O ATOM 0 H GLY A 443 12.584 -1.389 7.239 1.00 15.00 H new ATOM 0 HA2 GLY A 443 12.372 0.686 8.148 1.00 15.00 H new ATOM 0 HA3 GLY A 443 13.811 1.243 7.318 1.00 15.00 H new ATOM 225 N LYS A 444 11.169 0.632 5.425 1.00 15.00 N ATOM 226 CA LYS A 444 10.123 1.321 4.660 1.00 15.00 C ATOM 227 C LYS A 444 8.841 0.495 4.546 1.00 15.00 C ATOM 228 O LYS A 444 8.776 -0.651 4.947 1.00 15.00 O ATOM 229 CB LYS A 444 10.413 1.547 3.261 1.00 15.00 C ATOM 230 CG LYS A 444 11.865 1.713 2.854 1.00 15.00 C ATOM 231 CD LYS A 444 11.977 1.969 1.359 1.00 15.00 C ATOM 232 CE LYS A 444 13.335 1.559 0.818 1.00 15.00 C ATOM 233 NZ LYS A 444 13.514 0.081 0.835 1.00 15.00 N ATOM 0 H LYS A 444 11.175 -0.385 5.349 1.00 15.00 H new ATOM 0 HA LYS A 444 10.042 2.249 5.226 1.00 15.00 H new ATOM 0 HB2 LYS A 444 10.001 0.712 2.695 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.874 2.441 2.948 1.00 15.00 H new ATOM 0 HG2 LYS A 444 12.310 2.542 3.405 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.427 0.817 3.118 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.196 1.418 0.836 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.810 3.027 1.158 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.446 1.927 -0.202 1.00 15.00 H new ATOM 0 HE3 LYS A 444 14.120 2.027 1.413 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 14.270 -0.185 0.172 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.771 -0.227 1.795 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 12.626 -0.380 0.550 1.00 15.00 H new ATOM 247 N THR A 445 7.837 1.140 3.953 1.00 15.00 N ATOM 248 CA THR A 445 6.490 0.606 3.856 1.00 15.00 C ATOM 249 C THR A 445 6.183 0.052 2.474 1.00 15.00 C ATOM 250 O THR A 445 6.670 0.554 1.461 1.00 15.00 O ATOM 251 CB THR A 445 5.455 1.696 4.174 1.00 15.00 C ATOM 252 OG1 THR A 445 6.024 2.995 3.925 1.00 15.00 O ATOM 253 CG2 THR A 445 4.976 1.607 5.614 1.00 15.00 C ATOM 0 H THR A 445 7.943 2.059 3.523 1.00 15.00 H new ATOM 0 HA THR A 445 6.431 -0.206 4.580 1.00 15.00 H new ATOM 0 HB THR A 445 4.593 1.543 3.525 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.360 3.687 4.127 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.245 2.393 5.804 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.515 0.634 5.785 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.824 1.730 6.288 1.00 15.00 H new ATOM 261 N TYR A 446 5.348 -0.967 2.449 1.00 15.00 N ATOM 262 CA TYR A 446 4.871 -1.542 1.209 1.00 15.00 C ATOM 263 C TYR A 446 3.358 -1.719 1.304 1.00 15.00 C ATOM 264 O TYR A 446 2.832 -2.025 2.378 1.00 15.00 O ATOM 265 CB TYR A 446 5.588 -2.869 0.924 1.00 15.00 C ATOM 266 CG TYR A 446 5.149 -4.038 1.786 1.00 15.00 C ATOM 267 CD1 TYR A 446 5.717 -4.261 3.033 1.00 15.00 C ATOM 268 CD2 TYR A 446 4.174 -4.924 1.343 1.00 15.00 C ATOM 269 CE1 TYR A 446 5.325 -5.332 3.814 1.00 15.00 C ATOM 270 CE2 TYR A 446 3.775 -5.995 2.119 1.00 15.00 C ATOM 271 CZ TYR A 446 4.355 -6.195 3.354 1.00 15.00 C ATOM 272 OH TYR A 446 3.966 -7.263 4.131 1.00 15.00 O ATOM 0 H TYR A 446 4.982 -1.419 3.287 1.00 15.00 H new ATOM 0 HA TYR A 446 5.093 -0.878 0.374 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.431 -3.131 -0.122 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.659 -2.721 1.059 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.477 -3.587 3.399 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.720 -4.772 0.375 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.778 -5.492 4.781 1.00 15.00 H new ATOM 0 HE2 TYR A 446 3.013 -6.672 1.761 1.00 15.00 H new ATOM 0 HH TYR A 446 3.273 -7.773 3.662 1.00 15.00 H new ATOM 282 N TYR A 447 2.665 -1.531 0.192 1.00 15.00 N ATOM 283 CA TYR A 447 1.208 -1.470 0.202 1.00 15.00 C ATOM 284 C TYR A 447 0.576 -2.804 -0.182 1.00 15.00 C ATOM 285 O TYR A 447 0.894 -3.382 -1.220 1.00 15.00 O ATOM 286 CB TYR A 447 0.732 -0.366 -0.743 1.00 15.00 C ATOM 287 CG TYR A 447 1.244 1.001 -0.358 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.941 1.545 0.879 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.036 1.741 -1.223 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.411 2.791 1.250 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.511 2.988 -0.864 1.00 15.00 C ATOM 292 CZ TYR A 447 2.197 3.510 0.373 1.00 15.00 C ATOM 293 OH TYR A 447 2.667 4.754 0.728 1.00 15.00 O ATOM 0 H TYR A 447 3.086 -1.418 -0.730 1.00 15.00 H new ATOM 0 HA TYR A 447 0.890 -1.244 1.220 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.058 -0.598 -1.757 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.358 -0.350 -0.754 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.325 0.985 1.567 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.286 1.336 -2.193 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.165 3.199 2.219 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.126 3.552 -1.550 1.00 15.00 H new ATOM 0 HH TYR A 447 3.205 5.122 -0.004 1.00 15.00 H new ATOM 303 N TYR A 448 -0.323 -3.273 0.671 1.00 15.00 N ATOM 304 CA TYR A 448 -1.059 -4.508 0.441 1.00 15.00 C ATOM 305 C TYR A 448 -2.533 -4.211 0.156 1.00 15.00 C ATOM 306 O TYR A 448 -3.212 -3.578 0.963 1.00 15.00 O ATOM 307 CB TYR A 448 -0.920 -5.414 1.671 1.00 15.00 C ATOM 308 CG TYR A 448 -1.804 -6.643 1.662 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.466 -7.769 0.920 1.00 15.00 C ATOM 310 CD2 TYR A 448 -2.972 -6.678 2.413 1.00 15.00 C ATOM 311 CE1 TYR A 448 -2.273 -8.891 0.925 1.00 15.00 C ATOM 312 CE2 TYR A 448 -3.781 -7.797 2.424 1.00 15.00 C ATOM 313 CZ TYR A 448 -3.427 -8.900 1.680 1.00 15.00 C ATOM 314 OH TYR A 448 -4.230 -10.017 1.691 1.00 15.00 O ATOM 0 H TYR A 448 -0.564 -2.806 1.545 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.646 -5.017 -0.430 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.119 -5.733 1.754 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.146 -4.829 2.562 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.560 -7.767 0.332 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.252 -5.815 2.999 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.001 -9.757 0.340 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.686 -7.807 3.013 1.00 15.00 H new ATOM 0 HH TYR A 448 -5.002 -9.859 2.274 1.00 15.00 H new ATOM 324 N ASN A 449 -3.015 -4.663 -0.998 1.00 15.00 N ATOM 325 CA ASN A 449 -4.413 -4.470 -1.388 1.00 15.00 C ATOM 326 C ASN A 449 -5.249 -5.669 -0.973 1.00 15.00 C ATOM 327 O ASN A 449 -4.844 -6.817 -1.178 1.00 15.00 O ATOM 328 CB ASN A 449 -4.528 -4.255 -2.899 1.00 15.00 C ATOM 329 CG ASN A 449 -5.963 -4.043 -3.351 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.662 -4.996 -3.678 1.00 15.00 O ATOM 331 ND2 ASN A 449 -6.428 -2.802 -3.345 1.00 15.00 N ATOM 0 H ASN A 449 -2.456 -5.169 -1.685 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.788 -3.582 -0.879 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.929 -3.391 -3.186 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -4.111 -5.118 -3.418 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -7.393 -2.618 -3.618 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.820 -2.031 -3.068 1.00 15.00 H new ATOM 338 N ASN A 450 -6.432 -5.394 -0.434 1.00 15.00 N ATOM 339 CA ASN A 450 -7.269 -6.424 0.173 1.00 15.00 C ATOM 340 C ASN A 450 -8.337 -6.951 -0.788 1.00 15.00 C ATOM 341 O ASN A 450 -9.237 -7.680 -0.375 1.00 15.00 O ATOM 342 CB ASN A 450 -7.938 -5.873 1.439 1.00 15.00 C ATOM 343 CG ASN A 450 -6.942 -5.571 2.544 1.00 15.00 C ATOM 344 OD1 ASN A 450 -6.639 -6.428 3.373 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.423 -4.351 2.560 1.00 15.00 N ATOM 0 H ASN A 450 -6.836 -4.458 -0.405 1.00 15.00 H new ATOM 0 HA ASN A 450 -6.618 -7.261 0.427 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -8.485 -4.964 1.190 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -8.669 -6.595 1.802 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.746 -4.094 3.278 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.701 -3.669 1.854 1.00 15.00 H new ATOM 352 N ARG A 451 -8.249 -6.588 -2.063 1.00 15.00 N ATOM 353 CA ARG A 451 -9.147 -7.156 -3.068 1.00 15.00 C ATOM 354 C ARG A 451 -8.431 -8.220 -3.881 1.00 15.00 C ATOM 355 O ARG A 451 -9.047 -9.169 -4.367 1.00 15.00 O ATOM 356 CB ARG A 451 -9.677 -6.086 -4.027 1.00 15.00 C ATOM 357 CG ARG A 451 -10.551 -5.036 -3.375 1.00 15.00 C ATOM 358 CD ARG A 451 -11.001 -3.989 -4.384 1.00 15.00 C ATOM 359 NE ARG A 451 -9.872 -3.437 -5.141 1.00 15.00 N ATOM 360 CZ ARG A 451 -9.517 -2.152 -5.133 1.00 15.00 C ATOM 361 NH1 ARG A 451 -10.208 -1.268 -4.427 1.00 15.00 N ATOM 362 NH2 ARG A 451 -8.462 -1.747 -5.830 1.00 15.00 N ATOM 0 H ARG A 451 -7.575 -5.912 -2.424 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.987 -7.595 -2.529 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -8.830 -5.591 -4.503 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -10.246 -6.575 -4.818 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -11.424 -5.512 -2.928 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -10.002 -4.553 -2.567 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -11.717 -4.434 -5.074 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -11.518 -3.183 -3.864 1.00 15.00 H new ATOM 0 HE ARG A 451 -9.322 -4.079 -5.711 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -11.018 -1.569 -3.885 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.930 -0.287 -4.426 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -7.921 -2.420 -6.373 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -8.193 -0.763 -5.822 1.00 15.00 H new ATOM 376 N THR A 452 -7.135 -8.030 -4.055 1.00 15.00 N ATOM 377 CA THR A 452 -6.337 -8.895 -4.906 1.00 15.00 C ATOM 378 C THR A 452 -5.248 -9.616 -4.120 1.00 15.00 C ATOM 379 O THR A 452 -4.558 -10.480 -4.664 1.00 15.00 O ATOM 380 CB THR A 452 -5.688 -8.067 -6.025 1.00 15.00 C ATOM 381 OG1 THR A 452 -5.137 -6.869 -5.462 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.702 -7.707 -7.100 1.00 15.00 C ATOM 0 H THR A 452 -6.609 -7.276 -3.613 1.00 15.00 H new ATOM 0 HA THR A 452 -7.004 -9.646 -5.329 1.00 15.00 H new ATOM 0 HB THR A 452 -4.901 -8.662 -6.488 1.00 15.00 H new ATOM 0 HG1 THR A 452 -4.531 -6.452 -6.109 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.214 -7.121 -7.879 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.111 -8.619 -7.535 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.509 -7.122 -6.658 1.00 15.00 H new ATOM 390 N GLU A 453 -5.108 -9.264 -2.839 1.00 15.00 N ATOM 391 CA GLU A 453 -4.053 -9.814 -1.988 1.00 15.00 C ATOM 392 C GLU A 453 -2.678 -9.540 -2.595 1.00 15.00 C ATOM 393 O GLU A 453 -1.831 -10.433 -2.673 1.00 15.00 O ATOM 394 CB GLU A 453 -4.232 -11.327 -1.786 1.00 15.00 C ATOM 395 CG GLU A 453 -5.392 -11.715 -0.879 1.00 15.00 C ATOM 396 CD GLU A 453 -6.752 -11.432 -1.480 1.00 15.00 C ATOM 397 OE1 GLU A 453 -7.240 -12.261 -2.275 1.00 15.00 O ATOM 398 OE2 GLU A 453 -7.351 -10.391 -1.137 1.00 15.00 O ATOM 0 H GLU A 453 -5.717 -8.596 -2.367 1.00 15.00 H new ATOM 0 HA GLU A 453 -4.124 -9.323 -1.018 1.00 15.00 H new ATOM 0 HB2 GLU A 453 -4.378 -11.795 -2.760 1.00 15.00 H new ATOM 0 HB3 GLU A 453 -3.311 -11.736 -1.370 1.00 15.00 H new ATOM 0 HG2 GLU A 453 -5.321 -12.778 -0.646 1.00 15.00 H new ATOM 0 HG3 GLU A 453 -5.301 -11.176 0.064 1.00 15.00 H new ATOM 405 N GLU A 454 -2.445 -8.301 -3.003 1.00 15.00 N ATOM 406 CA GLU A 454 -1.202 -7.961 -3.684 1.00 15.00 C ATOM 407 C GLU A 454 -0.389 -6.960 -2.880 1.00 15.00 C ATOM 408 O GLU A 454 -0.939 -6.087 -2.212 1.00 15.00 O ATOM 409 CB GLU A 454 -1.482 -7.404 -5.084 1.00 15.00 C ATOM 410 CG GLU A 454 -2.119 -6.025 -5.090 1.00 15.00 C ATOM 411 CD GLU A 454 -2.335 -5.498 -6.493 1.00 15.00 C ATOM 412 OE1 GLU A 454 -1.341 -5.128 -7.152 1.00 15.00 O ATOM 413 OE2 GLU A 454 -3.496 -5.468 -6.951 1.00 15.00 O ATOM 0 H GLU A 454 -3.091 -7.522 -2.877 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.620 -8.878 -3.780 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.545 -7.362 -5.640 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -2.136 -8.096 -5.614 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -3.075 -6.067 -4.569 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -1.485 -5.332 -4.537 1.00 15.00 H new ATOM 420 N SER A 455 0.924 -7.092 -2.963 1.00 15.00 N ATOM 421 CA SER A 455 1.830 -6.184 -2.288 1.00 15.00 C ATOM 422 C SER A 455 2.694 -5.446 -3.310 1.00 15.00 C ATOM 423 O SER A 455 3.383 -6.069 -4.117 1.00 15.00 O ATOM 424 CB SER A 455 2.705 -6.962 -1.304 1.00 15.00 C ATOM 425 OG SER A 455 3.351 -8.054 -1.939 1.00 15.00 O ATOM 0 H SER A 455 1.388 -7.827 -3.497 1.00 15.00 H new ATOM 0 HA SER A 455 1.251 -5.446 -1.733 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.452 -6.295 -0.873 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.092 -7.328 -0.480 1.00 15.00 H new ATOM 0 HG SER A 455 3.587 -7.806 -2.857 1.00 15.00 H new ATOM 431 N THR A 456 2.648 -4.125 -3.279 1.00 15.00 N ATOM 432 CA THR A 456 3.419 -3.314 -4.205 1.00 15.00 C ATOM 433 C THR A 456 4.165 -2.220 -3.449 1.00 15.00 C ATOM 434 O THR A 456 3.718 -1.769 -2.391 1.00 15.00 O ATOM 435 CB THR A 456 2.517 -2.686 -5.295 1.00 15.00 C ATOM 436 OG1 THR A 456 3.314 -2.087 -6.327 1.00 15.00 O ATOM 437 CG2 THR A 456 1.588 -1.635 -4.704 1.00 15.00 C ATOM 0 H THR A 456 2.083 -3.590 -2.620 1.00 15.00 H new ATOM 0 HA THR A 456 4.139 -3.966 -4.700 1.00 15.00 H new ATOM 0 HB THR A 456 1.914 -3.488 -5.721 1.00 15.00 H new ATOM 0 HG1 THR A 456 2.728 -1.697 -7.008 1.00 15.00 H new ATOM 0 HG21 THR A 456 0.967 -1.212 -5.494 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.951 -2.096 -3.949 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.180 -0.843 -4.245 1.00 15.00 H new ATOM 445 N TRP A 457 5.313 -1.817 -3.972 1.00 15.00 N ATOM 446 CA TRP A 457 6.097 -0.762 -3.349 1.00 15.00 C ATOM 447 C TRP A 457 5.761 0.594 -3.953 1.00 15.00 C ATOM 448 O TRP A 457 6.228 1.629 -3.480 1.00 15.00 O ATOM 449 CB TRP A 457 7.596 -1.040 -3.484 1.00 15.00 C ATOM 450 CG TRP A 457 8.071 -2.172 -2.625 1.00 15.00 C ATOM 451 CD1 TRP A 457 8.137 -3.496 -2.954 1.00 15.00 C ATOM 452 CD2 TRP A 457 8.510 -2.070 -1.272 1.00 15.00 C ATOM 453 NE1 TRP A 457 8.625 -4.219 -1.889 1.00 15.00 N ATOM 454 CE2 TRP A 457 8.853 -3.364 -0.841 1.00 15.00 C ATOM 455 CE3 TRP A 457 8.651 -1.002 -0.384 1.00 15.00 C ATOM 456 CZ2 TRP A 457 9.333 -3.613 0.446 1.00 15.00 C ATOM 457 CZ3 TRP A 457 9.121 -1.252 0.886 1.00 15.00 C ATOM 458 CH2 TRP A 457 9.457 -2.542 1.294 1.00 15.00 C ATOM 0 H TRP A 457 5.721 -2.203 -4.823 1.00 15.00 H new ATOM 0 HA TRP A 457 5.842 -0.743 -2.289 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.824 -1.264 -4.526 1.00 15.00 H new ATOM 0 HB3 TRP A 457 8.150 -0.138 -3.223 1.00 15.00 H new ATOM 0 HD1 TRP A 457 7.849 -3.913 -3.908 1.00 15.00 H new ATOM 0 HE1 TRP A 457 8.790 -5.226 -1.881 1.00 15.00 H new ATOM 0 HE3 TRP A 457 8.396 0.003 -0.688 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.597 -4.611 0.762 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.232 -0.432 1.580 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.822 -2.701 2.298 1.00 15.00 H new ATOM 469 N GLU A 458 4.946 0.584 -4.998 1.00 15.00 N ATOM 470 CA GLU A 458 4.544 1.812 -5.662 1.00 15.00 C ATOM 471 C GLU A 458 3.282 2.365 -5.012 1.00 15.00 C ATOM 472 O GLU A 458 2.331 1.622 -4.765 1.00 15.00 O ATOM 473 CB GLU A 458 4.297 1.549 -7.149 1.00 15.00 C ATOM 474 CG GLU A 458 3.962 2.804 -7.941 1.00 15.00 C ATOM 475 CD GLU A 458 3.727 2.523 -9.407 1.00 15.00 C ATOM 476 OE1 GLU A 458 4.711 2.494 -10.177 1.00 15.00 O ATOM 477 OE2 GLU A 458 2.560 2.335 -9.801 1.00 15.00 O ATOM 0 H GLU A 458 4.550 -0.264 -5.404 1.00 15.00 H new ATOM 0 HA GLU A 458 5.344 2.546 -5.563 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.184 1.083 -7.579 1.00 15.00 H new ATOM 0 HB3 GLU A 458 3.480 0.835 -7.253 1.00 15.00 H new ATOM 0 HG2 GLU A 458 3.072 3.269 -7.517 1.00 15.00 H new ATOM 0 HG3 GLU A 458 4.776 3.521 -7.839 1.00 15.00 H new ATOM 484 N LYS A 459 3.274 3.664 -4.738 1.00 15.00 N ATOM 485 CA LYS A 459 2.120 4.301 -4.124 1.00 15.00 C ATOM 486 C LYS A 459 0.944 4.295 -5.101 1.00 15.00 C ATOM 487 O LYS A 459 1.041 4.843 -6.201 1.00 15.00 O ATOM 488 CB LYS A 459 2.459 5.731 -3.698 1.00 15.00 C ATOM 489 CG LYS A 459 1.629 6.222 -2.523 1.00 15.00 C ATOM 490 CD LYS A 459 2.088 7.591 -2.047 1.00 15.00 C ATOM 491 CE LYS A 459 1.616 7.877 -0.629 1.00 15.00 C ATOM 492 NZ LYS A 459 0.133 7.880 -0.511 1.00 15.00 N ATOM 0 H LYS A 459 4.053 4.294 -4.931 1.00 15.00 H new ATOM 0 HA LYS A 459 1.840 3.740 -3.232 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.515 5.783 -3.434 1.00 15.00 H new ATOM 0 HB3 LYS A 459 2.308 6.400 -4.545 1.00 15.00 H new ATOM 0 HG2 LYS A 459 0.579 6.270 -2.813 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.701 5.508 -1.703 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.176 7.645 -2.087 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.706 8.358 -2.720 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.029 7.128 0.046 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.005 8.844 -0.308 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.141 7.540 0.433 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -0.224 8.847 -0.648 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -0.274 7.255 -1.235 1.00 15.00 H new ATOM 506 N PRO A 460 -0.171 3.655 -4.720 1.00 15.00 N ATOM 507 CA PRO A 460 -1.342 3.503 -5.589 1.00 15.00 C ATOM 508 C PRO A 460 -2.051 4.825 -5.859 1.00 15.00 C ATOM 509 O PRO A 460 -2.117 5.694 -4.992 1.00 15.00 O ATOM 510 CB PRO A 460 -2.273 2.573 -4.793 1.00 15.00 C ATOM 511 CG PRO A 460 -1.429 1.992 -3.713 1.00 15.00 C ATOM 512 CD PRO A 460 -0.386 3.022 -3.412 1.00 15.00 C ATOM 0 HA PRO A 460 -1.057 3.119 -6.568 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.117 3.124 -4.378 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.686 1.792 -5.431 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.025 1.769 -2.828 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.973 1.056 -4.034 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -0.729 3.739 -2.666 1.00 15.00 H new ATOM 0 HD3 PRO A 460 0.528 2.572 -3.025 1.00 15.00 H new ATOM 520 N GLN A 461 -2.614 4.948 -7.056 1.00 15.00 N ATOM 521 CA GLN A 461 -3.446 6.095 -7.410 1.00 15.00 C ATOM 522 C GLN A 461 -4.658 6.145 -6.490 1.00 15.00 C ATOM 523 O GLN A 461 -5.195 7.208 -6.172 1.00 15.00 O ATOM 524 CB GLN A 461 -3.911 5.954 -8.860 1.00 15.00 C ATOM 525 CG GLN A 461 -4.631 7.171 -9.425 1.00 15.00 C ATOM 526 CD GLN A 461 -3.743 8.396 -9.558 1.00 15.00 C ATOM 527 OE1 GLN A 461 -2.813 8.605 -8.782 1.00 15.00 O ATOM 528 NE2 GLN A 461 -4.023 9.213 -10.561 1.00 15.00 N ATOM 0 H GLN A 461 -2.509 4.262 -7.804 1.00 15.00 H new ATOM 0 HA GLN A 461 -2.869 7.013 -7.300 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -3.044 5.741 -9.485 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -4.575 5.092 -8.931 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -5.038 6.920 -10.404 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -5.476 7.414 -8.781 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -4.803 9.006 -11.185 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -3.459 10.049 -10.710 1.00 15.00 H new ATOM 537 N GLU A 462 -5.079 4.953 -6.099 1.00 15.00 N ATOM 538 CA GLU A 462 -6.190 4.753 -5.180 1.00 15.00 C ATOM 539 C GLU A 462 -5.870 5.292 -3.782 1.00 15.00 C ATOM 540 O GLU A 462 -6.767 5.493 -2.962 1.00 15.00 O ATOM 541 CB GLU A 462 -6.506 3.255 -5.113 1.00 15.00 C ATOM 542 CG GLU A 462 -7.785 2.901 -4.379 1.00 15.00 C ATOM 543 CD GLU A 462 -8.193 1.462 -4.617 1.00 15.00 C ATOM 544 OE1 GLU A 462 -7.355 0.561 -4.422 1.00 15.00 O ATOM 545 OE2 GLU A 462 -9.342 1.227 -5.038 1.00 15.00 O ATOM 0 H GLU A 462 -4.652 4.083 -6.416 1.00 15.00 H new ATOM 0 HA GLU A 462 -7.055 5.305 -5.547 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -6.569 2.867 -6.130 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -5.674 2.745 -4.628 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -7.648 3.068 -3.311 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -8.586 3.564 -4.705 1.00 15.00 H new ATOM 552 N LEU A 463 -4.592 5.518 -3.510 1.00 15.00 N ATOM 553 CA LEU A 463 -4.163 5.971 -2.197 1.00 15.00 C ATOM 554 C LEU A 463 -2.938 6.872 -2.321 1.00 15.00 C ATOM 555 O LEU A 463 -1.817 6.484 -1.978 1.00 15.00 O ATOM 556 CB LEU A 463 -3.872 4.766 -1.298 1.00 15.00 C ATOM 557 CG LEU A 463 -3.559 5.082 0.165 1.00 15.00 C ATOM 558 CD1 LEU A 463 -4.734 5.787 0.831 1.00 15.00 C ATOM 559 CD2 LEU A 463 -3.212 3.801 0.908 1.00 15.00 C ATOM 0 H LEU A 463 -3.835 5.395 -4.182 1.00 15.00 H new ATOM 0 HA LEU A 463 -4.963 6.554 -1.741 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -4.733 4.098 -1.329 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -3.029 4.218 -1.719 1.00 15.00 H new ATOM 0 HG LEU A 463 -2.702 5.754 0.201 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -4.488 6.001 1.871 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -4.943 6.720 0.308 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -5.614 5.144 0.792 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -2.990 4.033 1.950 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -4.056 3.113 0.861 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -2.340 3.337 0.446 1.00 15.00 H new