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 Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 438 TYR OH : rot 180:sc=-0.00942 USER MOD Single : A 439 LYS NZ :NH3+ 163:sc= -0.0609 (180deg=-0.352) USER MOD Single : A 440 THR OG1 : rot 120:sc= 1.39 USER MOD Single : A 444 LYS NZ :NH3+ -143:sc= 1.1 (180deg=0.872) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0.00427 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.77 USER MOD Single : A 449 ASN : amide:sc= -4.01! C(o=-4!,f=-13!) USER MOD Single : A 450 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 452 THR OG1 : rot -94:sc= 0.853 USER MOD Single : A 455 SER OG : rot 39:sc= 0.0499 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.0703 USER MOD Single : A 459 LYS NZ :NH3+ -134:sc= 1.21 (180deg=-0.00829) USER MOD Single : A 461 GLN : amide:sc=-0.00525 K(o=-0.0052,f=-1) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -8.430 0.792 0.101 1.00 15.00 N ATOM 72 CA GLU A 434 -8.195 -0.414 -0.679 1.00 15.00 C ATOM 73 C GLU A 434 -6.848 -1.021 -0.308 1.00 15.00 C ATOM 74 O GLU A 434 -6.643 -2.237 -0.419 1.00 15.00 O ATOM 75 CB GLU A 434 -8.244 -0.106 -2.183 1.00 15.00 C ATOM 76 CG GLU A 434 -7.908 -1.276 -3.073 1.00 15.00 C ATOM 77 CD GLU A 434 -8.016 -0.939 -4.551 1.00 15.00 C ATOM 78 OE1 GLU A 434 -7.029 -0.429 -5.121 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.081 -1.197 -5.153 1.00 15.00 O ATOM 0 HA GLU A 434 -8.982 -1.133 -0.451 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -9.242 0.251 -2.435 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.551 0.708 -2.397 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -6.895 -1.614 -2.855 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.577 -2.105 -2.844 1.00 15.00 H new ATOM 86 N TRP A 435 -5.925 -0.170 0.120 1.00 15.00 N ATOM 87 CA TRP A 435 -4.594 -0.624 0.475 1.00 15.00 C ATOM 88 C TRP A 435 -4.240 -0.281 1.902 1.00 15.00 C ATOM 89 O TRP A 435 -4.693 0.715 2.471 1.00 15.00 O ATOM 90 CB TRP A 435 -3.515 -0.034 -0.418 1.00 15.00 C ATOM 91 CG TRP A 435 -3.724 -0.268 -1.886 1.00 15.00 C ATOM 92 CD1 TRP A 435 -4.745 0.214 -2.642 1.00 15.00 C ATOM 93 CD2 TRP A 435 -2.884 -1.009 -2.776 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.613 -0.199 -3.941 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.473 -0.947 -4.054 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.697 -1.723 -2.619 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.914 -1.571 -5.164 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -1.140 -2.343 -3.719 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.747 -2.264 -4.980 1.00 15.00 C ATOM 0 H TRP A 435 -6.076 0.833 0.228 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.625 -1.706 0.344 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.460 1.040 -0.239 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.552 -0.455 -0.129 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.547 0.835 -2.271 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.259 0.016 -4.700 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.221 -1.790 -1.652 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.383 -1.511 -6.135 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.221 -2.899 -3.606 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.286 -2.759 -5.822 1.00 15.00 H new ATOM 110 N THR A 436 -3.410 -1.124 2.457 1.00 15.00 N ATOM 111 CA THR A 436 -2.860 -0.929 3.769 1.00 15.00 C ATOM 112 C THR A 436 -1.334 -0.917 3.676 1.00 15.00 C ATOM 113 O THR A 436 -0.759 -1.671 2.891 1.00 15.00 O ATOM 114 CB THR A 436 -3.323 -2.076 4.656 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.758 -2.121 4.671 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.794 -1.938 6.075 1.00 15.00 C ATOM 0 H THR A 436 -3.093 -1.979 2.001 1.00 15.00 H new ATOM 0 HA THR A 436 -3.194 0.019 4.190 1.00 15.00 H new ATOM 0 HB THR A 436 -2.926 -3.004 4.244 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.056 -2.861 5.241 1.00 15.00 H new ATOM 0 HG21 THR A 436 -3.146 -2.775 6.678 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.704 -1.936 6.058 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.152 -1.004 6.508 1.00 15.00 H new ATOM 124 N GLU A 437 -0.676 -0.063 4.444 1.00 15.00 N ATOM 125 CA GLU A 437 0.772 0.043 4.362 1.00 15.00 C ATOM 126 C GLU A 437 1.444 -0.454 5.645 1.00 15.00 C ATOM 127 O GLU A 437 1.045 -0.103 6.757 1.00 15.00 O ATOM 128 CB GLU A 437 1.186 1.487 4.030 1.00 15.00 C ATOM 129 CG GLU A 437 1.027 2.500 5.157 1.00 15.00 C ATOM 130 CD GLU A 437 -0.397 2.642 5.668 1.00 15.00 C ATOM 131 OE1 GLU A 437 -1.278 3.081 4.898 1.00 15.00 O ATOM 132 OE2 GLU A 437 -0.640 2.309 6.847 1.00 15.00 O ATOM 0 H GLU A 437 -1.114 0.559 5.123 1.00 15.00 H new ATOM 0 HA GLU A 437 1.115 -0.602 3.553 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.230 1.482 3.716 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.598 1.826 3.177 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.672 2.209 5.986 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.375 3.472 4.809 1.00 15.00 H new ATOM 139 N TYR A 438 2.462 -1.285 5.474 1.00 15.00 N ATOM 140 CA TYR A 438 3.225 -1.826 6.596 1.00 15.00 C ATOM 141 C TYR A 438 4.709 -1.560 6.388 1.00 15.00 C ATOM 142 O TYR A 438 5.233 -1.800 5.302 1.00 15.00 O ATOM 143 CB TYR A 438 3.009 -3.338 6.732 1.00 15.00 C ATOM 144 CG TYR A 438 1.579 -3.753 7.006 1.00 15.00 C ATOM 145 CD1 TYR A 438 1.035 -3.630 8.277 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.778 -4.279 5.997 1.00 15.00 C ATOM 147 CE1 TYR A 438 -0.265 -4.017 8.539 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.523 -4.667 6.251 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.039 -4.533 7.524 1.00 15.00 C ATOM 150 OH TYR A 438 -2.336 -4.916 7.781 1.00 15.00 O ATOM 0 H TYR A 438 2.783 -1.604 4.560 1.00 15.00 H new ATOM 0 HA TYR A 438 2.878 -1.335 7.505 1.00 15.00 H new ATOM 0 HB2 TYR A 438 3.344 -3.823 5.815 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.641 -3.710 7.538 1.00 15.00 H new ATOM 0 HD1 TYR A 438 1.639 -3.225 9.075 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.180 -4.385 5.000 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -0.672 -3.915 9.534 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.133 -5.073 5.458 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.745 -5.258 6.959 1.00 15.00 H new ATOM 160 N LYS A 439 5.386 -1.088 7.425 1.00 15.00 N ATOM 161 CA LYS A 439 6.814 -0.810 7.331 1.00 15.00 C ATOM 162 C LYS A 439 7.607 -2.059 7.724 1.00 15.00 C ATOM 163 O LYS A 439 7.469 -2.583 8.831 1.00 15.00 O ATOM 164 CB LYS A 439 7.198 0.398 8.205 1.00 15.00 C ATOM 165 CG LYS A 439 8.571 1.002 7.881 1.00 15.00 C ATOM 166 CD LYS A 439 8.547 1.972 6.682 1.00 15.00 C ATOM 167 CE LYS A 439 7.868 3.295 7.001 1.00 15.00 C ATOM 168 NZ LYS A 439 8.537 4.021 8.111 1.00 15.00 N ATOM 0 H LYS A 439 4.974 -0.890 8.337 1.00 15.00 H new ATOM 0 HA LYS A 439 7.060 -0.553 6.301 1.00 15.00 H new ATOM 0 HB2 LYS A 439 6.438 1.171 8.090 1.00 15.00 H new ATOM 0 HB3 LYS A 439 7.186 0.093 9.251 1.00 15.00 H new ATOM 0 HG2 LYS A 439 8.943 1.530 8.759 1.00 15.00 H new ATOM 0 HG3 LYS A 439 9.274 0.196 7.672 1.00 15.00 H new ATOM 0 HD2 LYS A 439 9.569 2.164 6.357 1.00 15.00 H new ATOM 0 HD3 LYS A 439 8.031 1.497 5.848 1.00 15.00 H new ATOM 0 HE2 LYS A 439 7.864 3.923 6.110 1.00 15.00 H new ATOM 0 HE3 LYS A 439 6.827 3.111 7.266 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 8.237 5.017 8.105 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 8.275 3.585 9.018 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 9.568 3.970 7.987 1.00 15.00 H new ATOM 182 N THR A 440 8.423 -2.521 6.797 1.00 15.00 N ATOM 183 CA THR A 440 9.233 -3.715 6.957 1.00 15.00 C ATOM 184 C THR A 440 10.583 -3.361 7.562 1.00 15.00 C ATOM 185 O THR A 440 11.038 -2.232 7.423 1.00 15.00 O ATOM 186 CB THR A 440 9.426 -4.433 5.610 1.00 15.00 C ATOM 187 OG1 THR A 440 9.624 -3.467 4.571 1.00 15.00 O ATOM 188 CG2 THR A 440 8.222 -5.301 5.279 1.00 15.00 C ATOM 0 H THR A 440 8.545 -2.068 5.891 1.00 15.00 H new ATOM 0 HA THR A 440 8.710 -4.392 7.633 1.00 15.00 H new ATOM 0 HB THR A 440 10.303 -5.075 5.686 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.500 -3.608 4.156 1.00 15.00 H new ATOM 0 HG21 THR A 440 8.383 -5.798 4.322 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.089 -6.051 6.059 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.330 -4.678 5.218 1.00 15.00 H new ATOM 196 N ALA A 441 11.169 -4.304 8.301 1.00 15.00 N ATOM 197 CA ALA A 441 12.417 -4.092 9.053 1.00 15.00 C ATOM 198 C ALA A 441 13.560 -3.471 8.226 1.00 15.00 C ATOM 199 O ALA A 441 14.558 -3.028 8.795 1.00 15.00 O ATOM 200 CB ALA A 441 12.880 -5.406 9.664 1.00 15.00 C ATOM 0 H ALA A 441 10.791 -5.246 8.398 1.00 15.00 H new ATOM 0 HA ALA A 441 12.179 -3.365 9.829 1.00 15.00 H new ATOM 0 HB1 ALA A 441 13.804 -5.244 10.219 1.00 15.00 H new ATOM 0 HB2 ALA A 441 12.112 -5.784 10.339 1.00 15.00 H new ATOM 0 HB3 ALA A 441 13.056 -6.134 8.872 1.00 15.00 H new ATOM 206 N ASP A 442 13.439 -3.454 6.899 1.00 15.00 N ATOM 207 CA ASP A 442 14.410 -2.747 6.051 1.00 15.00 C ATOM 208 C ASP A 442 14.164 -1.242 6.113 1.00 15.00 C ATOM 209 O ASP A 442 14.911 -0.441 5.551 1.00 15.00 O ATOM 210 CB ASP A 442 14.342 -3.229 4.597 1.00 15.00 C ATOM 211 CG ASP A 442 13.012 -2.930 3.940 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.856 -1.832 3.370 1.00 15.00 O ATOM 213 OD2 ASP A 442 12.123 -3.805 3.986 1.00 15.00 O ATOM 0 H ASP A 442 12.687 -3.916 6.387 1.00 15.00 H new ATOM 0 HA ASP A 442 15.407 -2.967 6.432 1.00 15.00 H new ATOM 0 HB2 ASP A 442 15.139 -2.755 4.025 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.523 -4.303 4.567 1.00 15.00 H new ATOM 218 N GLY A 443 13.111 -0.874 6.821 1.00 15.00 N ATOM 219 CA GLY A 443 12.825 0.509 7.092 1.00 15.00 C ATOM 220 C GLY A 443 11.946 1.188 6.061 1.00 15.00 C ATOM 221 O GLY A 443 12.063 2.399 5.870 1.00 15.00 O ATOM 0 H GLY A 443 12.437 -1.528 7.219 1.00 15.00 H new ATOM 0 HA2 GLY A 443 12.341 0.582 8.066 1.00 15.00 H new ATOM 0 HA3 GLY A 443 13.767 1.054 7.162 1.00 15.00 H new ATOM 225 N LYS A 444 11.045 0.452 5.397 1.00 15.00 N ATOM 226 CA LYS A 444 10.050 1.126 4.562 1.00 15.00 C ATOM 227 C LYS A 444 8.735 0.341 4.463 1.00 15.00 C ATOM 228 O LYS A 444 8.658 -0.822 4.824 1.00 15.00 O ATOM 229 CB LYS A 444 10.412 1.246 3.177 1.00 15.00 C ATOM 230 CG LYS A 444 11.890 1.333 2.845 1.00 15.00 C ATOM 231 CD LYS A 444 12.119 1.296 1.344 1.00 15.00 C ATOM 232 CE LYS A 444 13.543 0.883 1.011 1.00 15.00 C ATOM 233 NZ LYS A 444 13.784 -0.560 1.275 1.00 15.00 N ATOM 0 H LYS A 444 10.985 -0.566 5.419 1.00 15.00 H new ATOM 0 HA LYS A 444 9.968 2.092 5.060 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.998 0.389 2.645 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.924 2.135 2.778 1.00 15.00 H new ATOM 0 HG2 LYS A 444 12.304 2.254 3.256 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.421 0.506 3.317 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.419 0.598 0.885 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.915 2.279 0.919 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.746 1.098 -0.038 1.00 15.00 H new ATOM 0 HE3 LYS A 444 14.240 1.480 1.599 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 14.747 -0.689 1.646 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.095 -0.905 1.973 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.679 -1.097 0.391 1.00 15.00 H new ATOM 247 N THR A 445 7.716 1.025 3.933 1.00 15.00 N ATOM 248 CA THR A 445 6.382 0.467 3.801 1.00 15.00 C ATOM 249 C THR A 445 6.147 -0.136 2.438 1.00 15.00 C ATOM 250 O THR A 445 6.550 0.416 1.416 1.00 15.00 O ATOM 251 CB THR A 445 5.293 1.526 4.026 1.00 15.00 C ATOM 252 OG1 THR A 445 5.600 2.707 3.272 1.00 15.00 O ATOM 253 CG2 THR A 445 5.136 1.877 5.496 1.00 15.00 C ATOM 0 H THR A 445 7.801 1.980 3.586 1.00 15.00 H new ATOM 0 HA THR A 445 6.320 -0.307 4.566 1.00 15.00 H new ATOM 0 HB THR A 445 4.347 1.105 3.685 1.00 15.00 H new ATOM 0 HG1 THR A 445 4.902 3.379 3.418 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.355 2.629 5.609 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.862 0.983 6.056 1.00 15.00 H new ATOM 0 HG23 THR A 445 6.078 2.271 5.879 1.00 15.00 H new ATOM 261 N TYR A 446 5.456 -1.251 2.440 1.00 15.00 N ATOM 262 CA TYR A 446 5.003 -1.867 1.218 1.00 15.00 C ATOM 263 C TYR A 446 3.485 -1.824 1.213 1.00 15.00 C ATOM 264 O TYR A 446 2.848 -2.010 2.255 1.00 15.00 O ATOM 265 CB TYR A 446 5.523 -3.302 1.100 1.00 15.00 C ATOM 266 CG TYR A 446 4.851 -4.301 2.021 1.00 15.00 C ATOM 267 CD1 TYR A 446 5.274 -4.465 3.332 1.00 15.00 C ATOM 268 CD2 TYR A 446 3.792 -5.080 1.571 1.00 15.00 C ATOM 269 CE1 TYR A 446 4.664 -5.379 4.169 1.00 15.00 C ATOM 270 CE2 TYR A 446 3.175 -5.994 2.403 1.00 15.00 C ATOM 271 CZ TYR A 446 3.614 -6.140 3.700 1.00 15.00 C ATOM 272 OH TYR A 446 3.004 -7.055 4.529 1.00 15.00 O ATOM 0 H TYR A 446 5.193 -1.755 3.287 1.00 15.00 H new ATOM 0 HA TYR A 446 5.392 -1.326 0.355 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.395 -3.636 0.070 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.594 -3.303 1.305 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.094 -3.868 3.704 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.446 -4.969 0.554 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.008 -5.497 5.186 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.352 -6.591 2.038 1.00 15.00 H new ATOM 0 HH TYR A 446 2.282 -7.506 4.043 1.00 15.00 H new ATOM 282 N TYR A 447 2.909 -1.569 0.062 1.00 15.00 N ATOM 283 CA TYR A 447 1.478 -1.363 -0.024 1.00 15.00 C ATOM 284 C TYR A 447 0.756 -2.658 -0.363 1.00 15.00 C ATOM 285 O TYR A 447 1.045 -3.310 -1.368 1.00 15.00 O ATOM 286 CB TYR A 447 1.171 -0.252 -1.026 1.00 15.00 C ATOM 287 CG TYR A 447 1.778 1.069 -0.609 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.398 1.674 0.582 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.745 1.700 -1.384 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.959 2.868 0.991 1.00 15.00 C ATOM 291 CE2 TYR A 447 3.309 2.899 -0.984 1.00 15.00 C ATOM 292 CZ TYR A 447 2.912 3.476 0.206 1.00 15.00 C ATOM 293 OH TYR A 447 3.475 4.665 0.616 1.00 15.00 O ATOM 0 H TYR A 447 3.405 -1.499 -0.827 1.00 15.00 H new ATOM 0 HA TYR A 447 1.107 -1.046 0.951 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.553 -0.533 -2.007 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.091 -0.140 -1.124 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.649 1.202 1.200 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.061 1.247 -2.312 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.652 3.322 1.922 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.055 3.380 -1.599 1.00 15.00 H new ATOM 0 HH TYR A 447 4.131 4.963 -0.049 1.00 15.00 H new ATOM 303 N TYR A 448 -0.173 -3.019 0.507 1.00 15.00 N ATOM 304 CA TYR A 448 -0.905 -4.271 0.408 1.00 15.00 C ATOM 305 C TYR A 448 -2.350 -4.008 0.018 1.00 15.00 C ATOM 306 O TYR A 448 -3.083 -3.313 0.722 1.00 15.00 O ATOM 307 CB TYR A 448 -0.819 -4.992 1.755 1.00 15.00 C ATOM 308 CG TYR A 448 -1.534 -6.326 1.851 1.00 15.00 C ATOM 309 CD1 TYR A 448 -2.918 -6.398 1.946 1.00 15.00 C ATOM 310 CD2 TYR A 448 -0.811 -7.511 1.898 1.00 15.00 C ATOM 311 CE1 TYR A 448 -3.562 -7.611 2.084 1.00 15.00 C ATOM 312 CE2 TYR A 448 -1.449 -8.730 2.026 1.00 15.00 C ATOM 313 CZ TYR A 448 -2.824 -8.774 2.123 1.00 15.00 C ATOM 314 OH TYR A 448 -3.459 -9.984 2.281 1.00 15.00 O ATOM 0 H TYR A 448 -0.442 -2.447 1.308 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.467 -4.901 -0.366 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.233 -5.150 1.992 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.223 -4.332 2.523 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -3.500 -5.489 1.911 1.00 15.00 H new ATOM 0 HD2 TYR A 448 0.267 -7.479 1.833 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -4.639 -7.648 2.161 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -0.874 -9.644 2.050 1.00 15.00 H new ATOM 0 HH TYR A 448 -2.794 -10.704 2.287 1.00 15.00 H new ATOM 324 N ASN A 449 -2.740 -4.563 -1.107 1.00 15.00 N ATOM 325 CA ASN A 449 -4.093 -4.402 -1.631 1.00 15.00 C ATOM 326 C ASN A 449 -4.981 -5.549 -1.175 1.00 15.00 C ATOM 327 O ASN A 449 -4.674 -6.718 -1.422 1.00 15.00 O ATOM 328 CB ASN A 449 -4.050 -4.347 -3.153 1.00 15.00 C ATOM 329 CG ASN A 449 -5.416 -4.396 -3.798 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.960 -5.474 -4.033 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.969 -3.241 -4.114 1.00 15.00 N ATOM 0 H ASN A 449 -2.134 -5.140 -1.690 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.510 -3.470 -1.249 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.544 -3.432 -3.461 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.453 -5.181 -3.522 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.881 -3.220 -4.571 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.485 -2.369 -3.902 1.00 15.00 H new ATOM 338 N ASN A 450 -6.097 -5.201 -0.547 1.00 15.00 N ATOM 339 CA ASN A 450 -6.976 -6.180 0.091 1.00 15.00 C ATOM 340 C ASN A 450 -7.817 -6.962 -0.914 1.00 15.00 C ATOM 341 O ASN A 450 -8.442 -7.959 -0.555 1.00 15.00 O ATOM 342 CB ASN A 450 -7.906 -5.484 1.082 1.00 15.00 C ATOM 343 CG ASN A 450 -7.153 -4.745 2.164 1.00 15.00 C ATOM 344 OD1 ASN A 450 -6.106 -5.195 2.632 1.00 15.00 O ATOM 345 ND2 ASN A 450 -7.670 -3.594 2.552 1.00 15.00 N ATOM 0 H ASN A 450 -6.420 -4.237 -0.464 1.00 15.00 H new ATOM 0 HA ASN A 450 -6.329 -6.889 0.607 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -8.544 -4.783 0.545 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -8.561 -6.224 1.541 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.200 -3.039 3.267 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.540 -3.260 2.137 1.00 15.00 H new ATOM 352 N ARG A 451 -7.856 -6.502 -2.160 1.00 15.00 N ATOM 353 CA ARG A 451 -8.652 -7.180 -3.187 1.00 15.00 C ATOM 354 C ARG A 451 -8.053 -8.539 -3.513 1.00 15.00 C ATOM 355 O ARG A 451 -8.729 -9.561 -3.435 1.00 15.00 O ATOM 356 CB ARG A 451 -8.722 -6.381 -4.489 1.00 15.00 C ATOM 357 CG ARG A 451 -9.137 -4.930 -4.338 1.00 15.00 C ATOM 358 CD ARG A 451 -8.996 -4.202 -5.665 1.00 15.00 C ATOM 359 NE ARG A 451 -7.674 -4.423 -6.260 1.00 15.00 N ATOM 360 CZ ARG A 451 -7.132 -3.646 -7.196 1.00 15.00 C ATOM 361 NH1 ARG A 451 -7.739 -2.523 -7.565 1.00 15.00 N ATOM 362 NH2 ARG A 451 -5.959 -3.969 -7.729 1.00 15.00 N ATOM 0 H ARG A 451 -7.355 -5.675 -2.484 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.656 -7.283 -2.776 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -7.744 -6.414 -4.969 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.424 -6.874 -5.161 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -10.169 -4.874 -3.992 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -8.520 -4.445 -3.582 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -9.768 -4.545 -6.354 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.155 -3.134 -5.514 1.00 15.00 H new ATOM 0 HE ARG A 451 -7.134 -5.225 -5.935 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -8.622 -2.254 -7.131 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -7.322 -1.930 -8.282 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -5.474 -4.812 -7.421 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -5.543 -3.374 -8.446 1.00 15.00 H new ATOM 376 N THR A 452 -6.785 -8.537 -3.899 1.00 15.00 N ATOM 377 CA THR A 452 -6.138 -9.751 -4.378 1.00 15.00 C ATOM 378 C THR A 452 -4.952 -10.133 -3.498 1.00 15.00 C ATOM 379 O THR A 452 -4.251 -11.106 -3.785 1.00 15.00 O ATOM 380 CB THR A 452 -5.646 -9.569 -5.830 1.00 15.00 C ATOM 381 OG1 THR A 452 -4.592 -8.605 -5.863 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.780 -9.103 -6.735 1.00 15.00 C ATOM 0 H THR A 452 -6.185 -7.712 -3.890 1.00 15.00 H new ATOM 0 HA THR A 452 -6.880 -10.549 -4.338 1.00 15.00 H new ATOM 0 HB THR A 452 -5.283 -10.531 -6.191 1.00 15.00 H new ATOM 0 HG1 THR A 452 -4.965 -7.719 -6.055 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.408 -8.982 -7.752 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.580 -9.844 -6.727 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.165 -8.149 -6.374 1.00 15.00 H new ATOM 390 N GLU A 453 -4.746 -9.366 -2.420 1.00 15.00 N ATOM 391 CA GLU A 453 -3.598 -9.549 -1.528 1.00 15.00 C ATOM 392 C GLU A 453 -2.301 -9.187 -2.250 1.00 15.00 C ATOM 393 O GLU A 453 -1.235 -9.725 -1.944 1.00 15.00 O ATOM 394 CB GLU A 453 -3.528 -10.989 -1.014 1.00 15.00 C ATOM 395 CG GLU A 453 -4.737 -11.405 -0.199 1.00 15.00 C ATOM 396 CD GLU A 453 -4.619 -12.823 0.308 1.00 15.00 C ATOM 397 OE1 GLU A 453 -3.694 -13.100 1.098 1.00 15.00 O ATOM 398 OE2 GLU A 453 -5.445 -13.667 -0.085 1.00 15.00 O ATOM 0 H GLU A 453 -5.367 -8.606 -2.144 1.00 15.00 H new ATOM 0 HA GLU A 453 -3.725 -8.885 -0.673 1.00 15.00 H new ATOM 0 HB2 GLU A 453 -3.424 -11.664 -1.864 1.00 15.00 H new ATOM 0 HB3 GLU A 453 -2.632 -11.104 -0.404 1.00 15.00 H new ATOM 0 HG2 GLU A 453 -4.855 -10.727 0.646 1.00 15.00 H new ATOM 0 HG3 GLU A 453 -5.635 -11.312 -0.810 1.00 15.00 H new ATOM 405 N GLU A 454 -2.387 -8.214 -3.147 1.00 15.00 N ATOM 406 CA GLU A 454 -1.249 -7.852 -3.987 1.00 15.00 C ATOM 407 C GLU A 454 -0.404 -6.780 -3.301 1.00 15.00 C ATOM 408 O GLU A 454 -0.917 -5.748 -2.869 1.00 15.00 O ATOM 409 CB GLU A 454 -1.727 -7.383 -5.372 1.00 15.00 C ATOM 410 CG GLU A 454 -2.655 -6.179 -5.335 1.00 15.00 C ATOM 411 CD GLU A 454 -3.366 -5.927 -6.652 1.00 15.00 C ATOM 412 OE1 GLU A 454 -2.697 -5.544 -7.628 1.00 15.00 O ATOM 413 OE2 GLU A 454 -4.608 -6.107 -6.707 1.00 15.00 O ATOM 0 H GLU A 454 -3.229 -7.662 -3.313 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.625 -8.734 -4.131 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.857 -7.139 -5.981 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -2.240 -8.208 -5.866 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -3.398 -6.326 -4.551 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.079 -5.294 -5.066 1.00 15.00 H new ATOM 420 N SER A 455 0.888 -7.042 -3.182 1.00 15.00 N ATOM 421 CA SER A 455 1.794 -6.139 -2.489 1.00 15.00 C ATOM 422 C SER A 455 2.806 -5.527 -3.454 1.00 15.00 C ATOM 423 O SER A 455 3.511 -6.243 -4.167 1.00 15.00 O ATOM 424 CB SER A 455 2.511 -6.895 -1.369 1.00 15.00 C ATOM 425 OG SER A 455 3.025 -8.133 -1.838 1.00 15.00 O ATOM 0 H SER A 455 1.335 -7.878 -3.559 1.00 15.00 H new ATOM 0 HA SER A 455 1.213 -5.323 -2.059 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.324 -6.285 -0.976 1.00 15.00 H new ATOM 0 HB3 SER A 455 1.820 -7.073 -0.545 1.00 15.00 H new ATOM 0 HG SER A 455 3.373 -8.019 -2.747 1.00 15.00 H new ATOM 431 N THR A 456 2.878 -4.205 -3.464 1.00 15.00 N ATOM 432 CA THR A 456 3.807 -3.493 -4.325 1.00 15.00 C ATOM 433 C THR A 456 4.338 -2.252 -3.613 1.00 15.00 C ATOM 434 O THR A 456 3.671 -1.693 -2.739 1.00 15.00 O ATOM 435 CB THR A 456 3.154 -3.093 -5.672 1.00 15.00 C ATOM 436 OG1 THR A 456 4.129 -2.489 -6.533 1.00 15.00 O ATOM 437 CG2 THR A 456 1.997 -2.130 -5.463 1.00 15.00 C ATOM 0 H THR A 456 2.299 -3.601 -2.881 1.00 15.00 H new ATOM 0 HA THR A 456 4.634 -4.168 -4.545 1.00 15.00 H new ATOM 0 HB THR A 456 2.767 -4.001 -6.135 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.707 -2.241 -7.382 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.561 -1.870 -6.428 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.239 -2.602 -4.838 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.360 -1.226 -4.973 1.00 15.00 H new ATOM 445 N TRP A 457 5.558 -1.857 -3.946 1.00 15.00 N ATOM 446 CA TRP A 457 6.154 -0.658 -3.374 1.00 15.00 C ATOM 447 C TRP A 457 5.646 0.583 -4.108 1.00 15.00 C ATOM 448 O TRP A 457 6.008 1.714 -3.776 1.00 15.00 O ATOM 449 CB TRP A 457 7.682 -0.719 -3.452 1.00 15.00 C ATOM 450 CG TRP A 457 8.278 -1.901 -2.746 1.00 15.00 C ATOM 451 CD1 TRP A 457 8.542 -3.134 -3.272 1.00 15.00 C ATOM 452 CD2 TRP A 457 8.654 -1.964 -1.368 1.00 15.00 C ATOM 453 NE1 TRP A 457 9.084 -3.949 -2.308 1.00 15.00 N ATOM 454 CE2 TRP A 457 9.158 -3.257 -1.128 1.00 15.00 C ATOM 455 CE3 TRP A 457 8.619 -1.049 -0.318 1.00 15.00 C ATOM 456 CZ2 TRP A 457 9.624 -3.650 0.126 1.00 15.00 C ATOM 457 CZ3 TRP A 457 9.077 -1.441 0.922 1.00 15.00 C ATOM 458 CH2 TRP A 457 9.573 -2.728 1.137 1.00 15.00 C ATOM 0 H TRP A 457 6.155 -2.350 -4.610 1.00 15.00 H new ATOM 0 HA TRP A 457 5.863 -0.600 -2.325 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.982 -0.744 -4.500 1.00 15.00 H new ATOM 0 HB3 TRP A 457 8.095 0.194 -3.024 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.353 -3.425 -4.295 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.383 -4.914 -2.448 1.00 15.00 H new ATOM 0 HE3 TRP A 457 8.240 -0.050 -0.473 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 10.011 -4.644 0.294 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.052 -0.739 1.742 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.924 -3.002 2.121 1.00 15.00 H new ATOM 469 N GLU A 458 4.814 0.357 -5.115 1.00 15.00 N ATOM 470 CA GLU A 458 4.249 1.434 -5.912 1.00 15.00 C ATOM 471 C GLU A 458 3.065 2.061 -5.179 1.00 15.00 C ATOM 472 O GLU A 458 2.150 1.359 -4.750 1.00 15.00 O ATOM 473 CB GLU A 458 3.816 0.883 -7.271 1.00 15.00 C ATOM 474 CG GLU A 458 3.534 1.946 -8.318 1.00 15.00 C ATOM 475 CD GLU A 458 3.355 1.347 -9.698 1.00 15.00 C ATOM 476 OE1 GLU A 458 4.290 0.670 -10.178 1.00 15.00 O ATOM 477 OE2 GLU A 458 2.290 1.557 -10.315 1.00 15.00 O ATOM 0 H GLU A 458 4.513 -0.575 -5.401 1.00 15.00 H new ATOM 0 HA GLU A 458 5.000 2.208 -6.068 1.00 15.00 H new ATOM 0 HB2 GLU A 458 4.595 0.219 -7.645 1.00 15.00 H new ATOM 0 HB3 GLU A 458 2.920 0.277 -7.135 1.00 15.00 H new ATOM 0 HG2 GLU A 458 2.635 2.497 -8.042 1.00 15.00 H new ATOM 0 HG3 GLU A 458 4.355 2.663 -8.337 1.00 15.00 H new ATOM 484 N LYS A 459 3.094 3.382 -5.036 1.00 15.00 N ATOM 485 CA LYS A 459 2.064 4.102 -4.298 1.00 15.00 C ATOM 486 C LYS A 459 0.704 3.964 -4.990 1.00 15.00 C ATOM 487 O LYS A 459 0.563 4.295 -6.173 1.00 15.00 O ATOM 488 CB LYS A 459 2.464 5.573 -4.161 1.00 15.00 C ATOM 489 CG LYS A 459 1.681 6.337 -3.104 1.00 15.00 C ATOM 490 CD LYS A 459 2.621 7.048 -2.144 1.00 15.00 C ATOM 491 CE LYS A 459 1.868 7.913 -1.145 1.00 15.00 C ATOM 492 NZ LYS A 459 1.188 9.063 -1.797 1.00 15.00 N ATOM 0 H LYS A 459 3.825 3.978 -5.424 1.00 15.00 H new ATOM 0 HA LYS A 459 1.972 3.670 -3.302 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.526 5.628 -3.921 1.00 15.00 H new ATOM 0 HB3 LYS A 459 2.329 6.066 -5.124 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.027 7.064 -3.585 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.041 5.649 -2.551 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.217 6.310 -1.607 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.316 7.669 -2.710 1.00 15.00 H new ATOM 0 HE2 LYS A 459 1.129 7.304 -0.624 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.563 8.284 -0.392 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.369 9.929 -1.250 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.554 9.180 -2.763 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.164 8.885 -1.834 1.00 15.00 H new ATOM 506 N PRO A 460 -0.317 3.484 -4.252 1.00 15.00 N ATOM 507 CA PRO A 460 -1.642 3.170 -4.811 1.00 15.00 C ATOM 508 C PRO A 460 -2.395 4.394 -5.324 1.00 15.00 C ATOM 509 O PRO A 460 -2.151 5.520 -4.894 1.00 15.00 O ATOM 510 CB PRO A 460 -2.404 2.561 -3.631 1.00 15.00 C ATOM 511 CG PRO A 460 -1.380 2.241 -2.600 1.00 15.00 C ATOM 512 CD PRO A 460 -0.261 3.211 -2.807 1.00 15.00 C ATOM 0 HA PRO A 460 -1.545 2.514 -5.676 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.144 3.261 -3.242 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.943 1.664 -3.936 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.796 2.335 -1.597 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.029 1.214 -2.705 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -0.401 4.119 -2.220 1.00 15.00 H new ATOM 0 HD3 PRO A 460 0.699 2.787 -2.514 1.00 15.00 H new ATOM 520 N GLN A 461 -3.348 4.139 -6.216 1.00 15.00 N ATOM 521 CA GLN A 461 -4.181 5.189 -6.800 1.00 15.00 C ATOM 522 C GLN A 461 -5.021 5.877 -5.735 1.00 15.00 C ATOM 523 O GLN A 461 -5.244 7.082 -5.775 1.00 15.00 O ATOM 524 CB GLN A 461 -5.124 4.591 -7.839 1.00 15.00 C ATOM 525 CG GLN A 461 -5.884 5.637 -8.640 1.00 15.00 C ATOM 526 CD GLN A 461 -7.008 5.048 -9.472 1.00 15.00 C ATOM 527 OE1 GLN A 461 -7.597 4.028 -9.115 1.00 15.00 O ATOM 528 NE2 GLN A 461 -7.332 5.703 -10.576 1.00 15.00 N ATOM 0 H GLN A 461 -3.565 3.202 -6.554 1.00 15.00 H new ATOM 0 HA GLN A 461 -3.516 5.918 -7.263 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -4.549 3.967 -8.524 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -5.839 3.939 -7.337 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -6.296 6.380 -7.957 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -5.188 6.159 -9.297 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -6.820 6.545 -10.838 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -8.094 5.366 -11.164 1.00 15.00 H new ATOM 537 N GLU A 462 -5.522 5.084 -4.811 1.00 15.00 N ATOM 538 CA GLU A 462 -6.379 5.596 -3.748 1.00 15.00 C ATOM 539 C GLU A 462 -5.562 6.242 -2.627 1.00 15.00 C ATOM 540 O GLU A 462 -6.114 6.732 -1.642 1.00 15.00 O ATOM 541 CB GLU A 462 -7.294 4.478 -3.220 1.00 15.00 C ATOM 542 CG GLU A 462 -6.592 3.161 -2.919 1.00 15.00 C ATOM 543 CD GLU A 462 -5.913 3.139 -1.564 1.00 15.00 C ATOM 544 OE1 GLU A 462 -6.584 2.779 -0.570 1.00 15.00 O ATOM 545 OE2 GLU A 462 -4.713 3.462 -1.498 1.00 15.00 O ATOM 0 H GLU A 462 -5.353 4.079 -4.770 1.00 15.00 H new ATOM 0 HA GLU A 462 -7.010 6.382 -4.164 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -7.783 4.828 -2.311 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -8.079 4.295 -3.954 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -7.319 2.351 -2.966 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -5.849 2.968 -3.693 1.00 15.00 H new ATOM 552 N LEU A 463 -4.249 6.282 -2.813 1.00 15.00 N ATOM 553 CA LEU A 463 -3.350 6.859 -1.826 1.00 15.00 C ATOM 554 C LEU A 463 -2.337 7.772 -2.515 1.00 15.00 C ATOM 555 O LEU A 463 -1.303 8.115 -1.944 1.00 15.00 O ATOM 556 CB LEU A 463 -2.628 5.735 -1.075 1.00 15.00 C ATOM 557 CG LEU A 463 -1.982 6.136 0.252 1.00 15.00 C ATOM 558 CD1 LEU A 463 -3.045 6.556 1.253 1.00 15.00 C ATOM 559 CD2 LEU A 463 -1.150 4.988 0.802 1.00 15.00 C ATOM 0 H LEU A 463 -3.782 5.919 -3.644 1.00 15.00 H new ATOM 0 HA LEU A 463 -3.924 7.452 -1.114 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -3.341 4.933 -0.884 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -1.855 5.325 -1.726 1.00 15.00 H new ATOM 0 HG LEU A 463 -1.322 6.986 0.077 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -2.569 6.838 2.192 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -3.601 7.406 0.858 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -3.728 5.725 1.428 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -0.696 5.288 1.747 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -1.790 4.121 0.966 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -0.367 4.732 0.088 1.00 15.00 H new