USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=12 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 449 ASN : amide:sc= -0.595 K(o=0.29,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot 178:sc= 0.885 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 450 ASN : amide:sc= 1.14 K(o=1.1,f=-0.26) USER MOD Single : A 438 TYR OH : rot 180:sc= -0.0194 USER MOD Single : A 439 LYS NZ :NH3+ 166:sc= -0.053 (180deg=-0.258) USER MOD Single : A 440 THR OG1 : rot 97:sc= 1.04 USER MOD Single : A 444 LYS NZ :NH3+ -170:sc= 1.23 (180deg=1.04) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0.027 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= -0.258 USER MOD Single : A 455 SER OG : rot 180:sc= 0.00227 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.0812 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= -0.126 K(o=-0.13,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -8.295 0.545 0.360 1.00 15.00 N ATOM 72 CA GLU A 434 -8.271 -0.909 0.318 1.00 15.00 C ATOM 73 C GLU A 434 -6.862 -1.417 0.557 1.00 15.00 C ATOM 74 O GLU A 434 -6.639 -2.602 0.811 1.00 15.00 O ATOM 75 CB GLU A 434 -8.766 -1.393 -1.040 1.00 15.00 C ATOM 76 CG GLU A 434 -8.935 -2.893 -1.124 1.00 15.00 C ATOM 77 CD GLU A 434 -10.123 -3.386 -0.331 1.00 15.00 C ATOM 78 OE1 GLU A 434 -11.255 -3.311 -0.848 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.935 -3.844 0.810 1.00 15.00 O ATOM 0 HA GLU A 434 -8.924 -1.295 1.101 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -9.721 -0.915 -1.260 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -8.064 -1.071 -1.809 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -9.053 -3.184 -2.168 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.031 -3.379 -0.757 1.00 15.00 H new ATOM 86 N TRP A 435 -5.906 -0.522 0.439 1.00 15.00 N ATOM 87 CA TRP A 435 -4.526 -0.873 0.683 1.00 15.00 C ATOM 88 C TRP A 435 -4.121 -0.556 2.103 1.00 15.00 C ATOM 89 O TRP A 435 -4.616 0.381 2.728 1.00 15.00 O ATOM 90 CB TRP A 435 -3.567 -0.158 -0.246 1.00 15.00 C ATOM 91 CG TRP A 435 -3.821 -0.403 -1.705 1.00 15.00 C ATOM 92 CD1 TRP A 435 -4.903 0.004 -2.429 1.00 15.00 C ATOM 93 CD2 TRP A 435 -2.966 -1.092 -2.622 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.782 -0.401 -3.734 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.599 -1.074 -3.881 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.731 -1.724 -2.500 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -3.031 -1.668 -5.008 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -1.170 -2.312 -3.613 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.818 -2.281 -4.854 1.00 15.00 C ATOM 0 H TRP A 435 -6.059 0.452 0.176 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.464 -1.946 0.500 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.625 0.913 -0.054 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.550 -0.470 -0.009 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.736 0.565 -2.032 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.462 -0.229 -4.474 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.221 -1.753 -1.548 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.530 -1.645 -5.966 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.213 -2.806 -3.527 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.351 -2.751 -5.707 1.00 15.00 H new ATOM 110 N THR A 436 -3.194 -1.344 2.579 1.00 15.00 N ATOM 111 CA THR A 436 -2.643 -1.198 3.897 1.00 15.00 C ATOM 112 C THR A 436 -1.127 -1.070 3.803 1.00 15.00 C ATOM 113 O THR A 436 -0.508 -1.702 2.948 1.00 15.00 O ATOM 114 CB THR A 436 -3.007 -2.436 4.701 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.435 -2.583 4.736 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.455 -2.372 6.117 1.00 15.00 C ATOM 0 H THR A 436 -2.794 -2.119 2.050 1.00 15.00 H new ATOM 0 HA THR A 436 -3.041 -0.306 4.380 1.00 15.00 H new ATOM 0 HB THR A 436 -2.557 -3.300 4.212 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.669 -3.382 5.253 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.737 -3.275 6.659 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.368 -2.295 6.081 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.864 -1.500 6.628 1.00 15.00 H new ATOM 124 N GLU A 437 -0.528 -0.254 4.652 1.00 15.00 N ATOM 125 CA GLU A 437 0.908 -0.057 4.604 1.00 15.00 C ATOM 126 C GLU A 437 1.586 -0.596 5.863 1.00 15.00 C ATOM 127 O GLU A 437 1.167 -0.322 6.989 1.00 15.00 O ATOM 128 CB GLU A 437 1.254 1.426 4.395 1.00 15.00 C ATOM 129 CG GLU A 437 0.988 2.329 5.589 1.00 15.00 C ATOM 130 CD GLU A 437 -0.486 2.568 5.864 1.00 15.00 C ATOM 131 OE1 GLU A 437 -1.151 1.674 6.426 1.00 15.00 O ATOM 132 OE2 GLU A 437 -0.980 3.666 5.537 1.00 15.00 O ATOM 0 H GLU A 437 -1.009 0.278 5.377 1.00 15.00 H new ATOM 0 HA GLU A 437 1.288 -0.620 3.752 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.309 1.502 4.130 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.684 1.799 3.544 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.446 1.888 6.475 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.477 3.289 5.422 1.00 15.00 H new ATOM 139 N TYR A 438 2.639 -1.369 5.655 1.00 15.00 N ATOM 140 CA TYR A 438 3.444 -1.899 6.748 1.00 15.00 C ATOM 141 C TYR A 438 4.899 -1.514 6.534 1.00 15.00 C ATOM 142 O TYR A 438 5.424 -1.676 5.432 1.00 15.00 O ATOM 143 CB TYR A 438 3.345 -3.427 6.816 1.00 15.00 C ATOM 144 CG TYR A 438 1.943 -3.970 6.995 1.00 15.00 C ATOM 145 CD1 TYR A 438 1.336 -3.985 8.245 1.00 15.00 C ATOM 146 CD2 TYR A 438 1.235 -4.484 5.916 1.00 15.00 C ATOM 147 CE1 TYR A 438 0.063 -4.496 8.412 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.038 -4.994 6.076 1.00 15.00 C ATOM 149 CZ TYR A 438 -0.619 -4.999 7.327 1.00 15.00 C ATOM 150 OH TYR A 438 -1.889 -5.505 7.492 1.00 15.00 O ATOM 0 H TYR A 438 2.961 -1.647 4.728 1.00 15.00 H new ATOM 0 HA TYR A 438 3.069 -1.480 7.682 1.00 15.00 H new ATOM 0 HB2 TYR A 438 3.766 -3.844 5.901 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.963 -3.780 7.641 1.00 15.00 H new ATOM 0 HD1 TYR A 438 1.867 -3.591 9.099 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.688 -4.485 4.936 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -0.395 -4.501 9.390 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.576 -5.387 5.226 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.231 -5.819 6.629 1.00 15.00 H new ATOM 160 N LYS A 439 5.551 -1.011 7.575 1.00 15.00 N ATOM 161 CA LYS A 439 6.962 -0.665 7.481 1.00 15.00 C ATOM 162 C LYS A 439 7.791 -1.889 7.871 1.00 15.00 C ATOM 163 O LYS A 439 7.762 -2.339 9.017 1.00 15.00 O ATOM 164 CB LYS A 439 7.300 0.551 8.368 1.00 15.00 C ATOM 165 CG LYS A 439 8.638 1.230 8.041 1.00 15.00 C ATOM 166 CD LYS A 439 8.572 2.129 6.795 1.00 15.00 C ATOM 167 CE LYS A 439 7.763 3.401 7.007 1.00 15.00 C ATOM 168 NZ LYS A 439 8.285 4.237 8.119 1.00 15.00 N ATOM 0 H LYS A 439 5.129 -0.835 8.487 1.00 15.00 H new ATOM 0 HA LYS A 439 7.200 -0.379 6.457 1.00 15.00 H new ATOM 0 HB2 LYS A 439 6.502 1.287 8.272 1.00 15.00 H new ATOM 0 HB3 LYS A 439 7.315 0.231 9.410 1.00 15.00 H new ATOM 0 HG2 LYS A 439 8.953 1.828 8.896 1.00 15.00 H new ATOM 0 HG3 LYS A 439 9.399 0.465 7.889 1.00 15.00 H new ATOM 0 HD2 LYS A 439 9.585 2.398 6.496 1.00 15.00 H new ATOM 0 HD3 LYS A 439 8.136 1.564 5.971 1.00 15.00 H new ATOM 0 HE2 LYS A 439 7.766 3.985 6.087 1.00 15.00 H new ATOM 0 HE3 LYS A 439 6.726 3.136 7.213 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 7.859 5.184 8.071 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 8.044 3.795 9.029 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 9.319 4.318 8.037 1.00 15.00 H new ATOM 182 N THR A 440 8.506 -2.417 6.900 1.00 15.00 N ATOM 183 CA THR A 440 9.267 -3.647 7.036 1.00 15.00 C ATOM 184 C THR A 440 10.677 -3.352 7.524 1.00 15.00 C ATOM 185 O THR A 440 11.171 -2.251 7.323 1.00 15.00 O ATOM 186 CB THR A 440 9.316 -4.406 5.701 1.00 15.00 C ATOM 187 OG1 THR A 440 9.437 -3.477 4.619 1.00 15.00 O ATOM 188 CG2 THR A 440 8.071 -5.253 5.505 1.00 15.00 C ATOM 0 H THR A 440 8.578 -1.996 5.974 1.00 15.00 H new ATOM 0 HA THR A 440 8.767 -4.275 7.773 1.00 15.00 H new ATOM 0 HB THR A 440 10.182 -5.067 5.719 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.379 -3.395 4.362 1.00 15.00 H new ATOM 0 HG21 THR A 440 8.134 -5.778 4.552 1.00 15.00 H new ATOM 0 HG22 THR A 440 7.993 -5.979 6.315 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.190 -4.611 5.508 1.00 15.00 H new ATOM 196 N ALA A 441 11.270 -4.310 8.246 1.00 15.00 N ATOM 197 CA ALA A 441 12.591 -4.154 8.879 1.00 15.00 C ATOM 198 C ALA A 441 13.653 -3.521 7.967 1.00 15.00 C ATOM 199 O ALA A 441 14.641 -2.979 8.461 1.00 15.00 O ATOM 200 CB ALA A 441 13.084 -5.500 9.385 1.00 15.00 C ATOM 0 H ALA A 441 10.846 -5.223 8.410 1.00 15.00 H new ATOM 0 HA ALA A 441 12.449 -3.459 9.707 1.00 15.00 H new ATOM 0 HB1 ALA A 441 14.061 -5.377 9.852 1.00 15.00 H new ATOM 0 HB2 ALA A 441 12.379 -5.894 10.117 1.00 15.00 H new ATOM 0 HB3 ALA A 441 13.166 -6.195 8.549 1.00 15.00 H new ATOM 206 N ASP A 442 13.464 -3.587 6.647 1.00 15.00 N ATOM 207 CA ASP A 442 14.355 -2.889 5.709 1.00 15.00 C ATOM 208 C ASP A 442 14.205 -1.370 5.846 1.00 15.00 C ATOM 209 O ASP A 442 14.897 -0.598 5.182 1.00 15.00 O ATOM 210 CB ASP A 442 14.088 -3.310 4.258 1.00 15.00 C ATOM 211 CG ASP A 442 12.689 -2.973 3.785 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.431 -1.795 3.457 1.00 15.00 O ATOM 213 OD2 ASP A 442 11.846 -3.893 3.735 1.00 15.00 O ATOM 0 H ASP A 442 12.710 -4.111 6.204 1.00 15.00 H new ATOM 0 HA ASP A 442 15.377 -3.171 5.963 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.812 -2.822 3.606 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.247 -4.384 4.163 1.00 15.00 H new ATOM 218 N GLY A 443 13.303 -0.965 6.730 1.00 15.00 N ATOM 219 CA GLY A 443 13.147 0.424 7.096 1.00 15.00 C ATOM 220 C GLY A 443 12.153 1.198 6.251 1.00 15.00 C ATOM 221 O GLY A 443 12.169 2.433 6.278 1.00 15.00 O ATOM 0 H GLY A 443 12.661 -1.596 7.210 1.00 15.00 H new ATOM 0 HA2 GLY A 443 12.835 0.477 8.139 1.00 15.00 H new ATOM 0 HA3 GLY A 443 14.118 0.914 7.029 1.00 15.00 H new ATOM 225 N LYS A 444 11.271 0.522 5.506 1.00 15.00 N ATOM 226 CA LYS A 444 10.242 1.264 4.775 1.00 15.00 C ATOM 227 C LYS A 444 8.939 0.470 4.599 1.00 15.00 C ATOM 228 O LYS A 444 8.860 -0.712 4.901 1.00 15.00 O ATOM 229 CB LYS A 444 10.619 1.574 3.406 1.00 15.00 C ATOM 230 CG LYS A 444 12.109 1.748 3.140 1.00 15.00 C ATOM 231 CD LYS A 444 12.408 1.949 1.661 1.00 15.00 C ATOM 232 CE LYS A 444 12.046 0.723 0.832 1.00 15.00 C ATOM 233 NZ LYS A 444 12.833 -0.479 1.214 1.00 15.00 N ATOM 0 H LYS A 444 11.247 -0.492 5.396 1.00 15.00 H new ATOM 0 HA LYS A 444 10.117 2.156 5.388 1.00 15.00 H new ATOM 0 HB2 LYS A 444 10.247 0.779 2.760 1.00 15.00 H new ATOM 0 HB3 LYS A 444 10.109 2.491 3.110 1.00 15.00 H new ATOM 0 HG2 LYS A 444 12.480 2.604 3.704 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.646 0.871 3.502 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.853 2.812 1.293 1.00 15.00 H new ATOM 0 HD3 LYS A 444 13.467 2.173 1.533 1.00 15.00 H new ATOM 0 HE2 LYS A 444 10.984 0.510 0.951 1.00 15.00 H new ATOM 0 HE3 LYS A 444 12.212 0.941 -0.223 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.674 -1.234 0.516 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.844 -0.238 1.239 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 12.532 -0.807 2.154 1.00 15.00 H new ATOM 247 N THR A 445 7.925 1.178 4.082 1.00 15.00 N ATOM 248 CA THR A 445 6.571 0.661 3.948 1.00 15.00 C ATOM 249 C THR A 445 6.286 0.138 2.555 1.00 15.00 C ATOM 250 O THR A 445 6.722 0.709 1.552 1.00 15.00 O ATOM 251 CB THR A 445 5.517 1.741 4.252 1.00 15.00 C ATOM 252 OG1 THR A 445 6.012 3.035 3.876 1.00 15.00 O ATOM 253 CG2 THR A 445 5.120 1.752 5.715 1.00 15.00 C ATOM 0 H THR A 445 8.031 2.135 3.744 1.00 15.00 H new ATOM 0 HA THR A 445 6.505 -0.154 4.669 1.00 15.00 H new ATOM 0 HB THR A 445 4.629 1.501 3.667 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.333 3.714 4.072 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.375 2.529 5.884 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.701 0.783 5.986 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.998 1.952 6.329 1.00 15.00 H new ATOM 261 N TYR A 446 5.512 -0.924 2.515 1.00 15.00 N ATOM 262 CA TYR A 446 5.038 -1.491 1.270 1.00 15.00 C ATOM 263 C TYR A 446 3.518 -1.570 1.338 1.00 15.00 C ATOM 264 O TYR A 446 2.954 -1.775 2.417 1.00 15.00 O ATOM 265 CB TYR A 446 5.664 -2.872 1.038 1.00 15.00 C ATOM 266 CG TYR A 446 5.073 -3.982 1.883 1.00 15.00 C ATOM 267 CD1 TYR A 446 5.445 -4.148 3.210 1.00 15.00 C ATOM 268 CD2 TYR A 446 4.145 -4.867 1.347 1.00 15.00 C ATOM 269 CE1 TYR A 446 4.908 -5.163 3.979 1.00 15.00 C ATOM 270 CE2 TYR A 446 3.604 -5.883 2.110 1.00 15.00 C ATOM 271 CZ TYR A 446 3.988 -6.026 3.425 1.00 15.00 C ATOM 272 OH TYR A 446 3.453 -7.037 4.187 1.00 15.00 O ATOM 0 H TYR A 446 5.192 -1.421 3.347 1.00 15.00 H new ATOM 0 HA TYR A 446 5.331 -0.864 0.428 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.552 -3.135 -0.014 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.733 -2.810 1.239 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.165 -3.473 3.648 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.842 -4.758 0.316 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.208 -5.279 5.010 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.884 -6.562 1.678 1.00 15.00 H new ATOM 0 HH TYR A 446 2.820 -7.554 3.646 1.00 15.00 H new ATOM 282 N TYR A 447 2.855 -1.410 0.208 1.00 15.00 N ATOM 283 CA TYR A 447 1.406 -1.311 0.198 1.00 15.00 C ATOM 284 C TYR A 447 0.760 -2.610 -0.263 1.00 15.00 C ATOM 285 O TYR A 447 1.058 -3.129 -1.341 1.00 15.00 O ATOM 286 CB TYR A 447 0.974 -0.130 -0.673 1.00 15.00 C ATOM 287 CG TYR A 447 1.528 1.188 -0.177 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.124 1.709 1.045 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.473 1.896 -0.910 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.640 2.898 1.524 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.998 3.088 -0.437 1.00 15.00 C ATOM 292 CZ TYR A 447 2.577 3.583 0.781 1.00 15.00 C ATOM 293 OH TYR A 447 3.099 4.764 1.258 1.00 15.00 O ATOM 0 H TYR A 447 3.293 -1.346 -0.711 1.00 15.00 H new ATOM 0 HA TYR A 447 1.063 -1.135 1.218 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.306 -0.298 -1.698 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.115 -0.078 -0.695 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.392 1.175 1.633 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.803 1.511 -1.863 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.311 3.288 2.476 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.732 3.627 -1.018 1.00 15.00 H new ATOM 0 HH TYR A 447 3.747 5.119 0.614 1.00 15.00 H new ATOM 303 N TYR A 448 -0.121 -3.127 0.581 1.00 15.00 N ATOM 304 CA TYR A 448 -0.821 -4.377 0.330 1.00 15.00 C ATOM 305 C TYR A 448 -2.302 -4.127 0.037 1.00 15.00 C ATOM 306 O TYR A 448 -3.012 -3.532 0.845 1.00 15.00 O ATOM 307 CB TYR A 448 -0.660 -5.300 1.545 1.00 15.00 C ATOM 308 CG TYR A 448 -1.575 -6.506 1.540 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.304 -7.613 0.744 1.00 15.00 C ATOM 310 CD2 TYR A 448 -2.710 -6.537 2.342 1.00 15.00 C ATOM 311 CE1 TYR A 448 -2.142 -8.713 0.747 1.00 15.00 C ATOM 312 CE2 TYR A 448 -3.549 -7.632 2.350 1.00 15.00 C ATOM 313 CZ TYR A 448 -3.262 -8.716 1.552 1.00 15.00 C ATOM 314 OH TYR A 448 -4.102 -9.806 1.560 1.00 15.00 O ATOM 0 H TYR A 448 -0.372 -2.687 1.466 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.387 -4.856 -0.548 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.373 -5.643 1.591 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.844 -4.723 2.451 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.427 -7.614 0.114 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -2.939 -5.689 2.970 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -1.921 -9.566 0.122 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.427 -7.639 2.979 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.842 -9.645 2.182 1.00 15.00 H new ATOM 324 N ASN A 449 -2.750 -4.585 -1.123 1.00 15.00 N ATOM 325 CA ASN A 449 -4.145 -4.446 -1.537 1.00 15.00 C ATOM 326 C ASN A 449 -4.952 -5.657 -1.101 1.00 15.00 C ATOM 327 O ASN A 449 -4.594 -6.785 -1.430 1.00 15.00 O ATOM 328 CB ASN A 449 -4.232 -4.299 -3.057 1.00 15.00 C ATOM 329 CG ASN A 449 -5.661 -4.261 -3.557 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.245 -5.293 -3.869 1.00 15.00 O ATOM 331 ND2 ASN A 449 -6.233 -3.076 -3.643 1.00 15.00 N ATOM 0 H ASN A 449 -2.161 -5.063 -1.805 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.555 -3.554 -1.063 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.720 -3.385 -3.360 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.708 -5.130 -3.529 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -7.193 -2.996 -3.978 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.715 -2.239 -3.374 1.00 15.00 H new ATOM 338 N ASN A 450 -6.055 -5.414 -0.394 1.00 15.00 N ATOM 339 CA ASN A 450 -6.868 -6.495 0.163 1.00 15.00 C ATOM 340 C ASN A 450 -7.793 -7.137 -0.874 1.00 15.00 C ATOM 341 O ASN A 450 -8.318 -8.222 -0.641 1.00 15.00 O ATOM 342 CB ASN A 450 -7.708 -5.996 1.343 1.00 15.00 C ATOM 343 CG ASN A 450 -6.884 -5.691 2.582 1.00 15.00 C ATOM 344 OD1 ASN A 450 -6.603 -6.577 3.391 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.513 -4.431 2.750 1.00 15.00 N ATOM 0 H ASN A 450 -6.406 -4.478 -0.193 1.00 15.00 H new ATOM 0 HA ASN A 450 -6.165 -7.255 0.502 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -8.246 -5.097 1.042 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -8.458 -6.748 1.590 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.974 -4.164 3.573 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.766 -3.728 2.056 1.00 15.00 H new ATOM 352 N ARG A 451 -8.007 -6.473 -2.006 1.00 15.00 N ATOM 353 CA ARG A 451 -8.894 -7.014 -3.039 1.00 15.00 C ATOM 354 C ARG A 451 -8.232 -8.183 -3.752 1.00 15.00 C ATOM 355 O ARG A 451 -8.775 -9.284 -3.809 1.00 15.00 O ATOM 356 CB ARG A 451 -9.280 -5.947 -4.071 1.00 15.00 C ATOM 357 CG ARG A 451 -10.155 -4.837 -3.519 1.00 15.00 C ATOM 358 CD ARG A 451 -10.495 -3.799 -4.581 1.00 15.00 C ATOM 359 NE ARG A 451 -9.301 -3.169 -5.149 1.00 15.00 N ATOM 360 CZ ARG A 451 -8.974 -1.886 -4.972 1.00 15.00 C ATOM 361 NH1 ARG A 451 -9.724 -1.092 -4.220 1.00 15.00 N ATOM 362 NH2 ARG A 451 -7.890 -1.392 -5.548 1.00 15.00 N ATOM 0 H ARG A 451 -7.587 -5.572 -2.233 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.800 -7.354 -2.538 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -8.370 -5.508 -4.481 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.802 -6.429 -4.898 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -11.076 -5.264 -3.121 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -9.644 -4.352 -2.688 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -11.067 -4.273 -5.379 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -11.134 -3.032 -4.144 1.00 15.00 H new ATOM 0 HE ARG A 451 -8.680 -3.747 -5.716 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.562 -1.459 -3.769 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.463 -0.114 -4.093 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -7.303 -1.991 -6.128 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -7.642 -0.412 -5.412 1.00 15.00 H new ATOM 376 N THR A 452 -7.056 -7.931 -4.295 1.00 15.00 N ATOM 377 CA THR A 452 -6.341 -8.929 -5.067 1.00 15.00 C ATOM 378 C THR A 452 -5.212 -9.559 -4.255 1.00 15.00 C ATOM 379 O THR A 452 -4.533 -10.469 -4.728 1.00 15.00 O ATOM 380 CB THR A 452 -5.773 -8.297 -6.346 1.00 15.00 C ATOM 381 OG1 THR A 452 -5.200 -7.022 -6.031 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.860 -8.116 -7.393 1.00 15.00 C ATOM 0 H THR A 452 -6.573 -7.036 -4.214 1.00 15.00 H new ATOM 0 HA THR A 452 -7.047 -9.716 -5.332 1.00 15.00 H new ATOM 0 HB THR A 452 -5.010 -8.962 -6.751 1.00 15.00 H new ATOM 0 HG1 THR A 452 -4.803 -6.633 -6.838 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.431 -7.667 -8.289 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.289 -9.086 -7.644 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.640 -7.465 -6.999 1.00 15.00 H new ATOM 390 N GLU A 453 -5.031 -9.061 -3.029 1.00 15.00 N ATOM 391 CA GLU A 453 -3.990 -9.548 -2.123 1.00 15.00 C ATOM 392 C GLU A 453 -2.602 -9.307 -2.702 1.00 15.00 C ATOM 393 O GLU A 453 -1.688 -10.107 -2.501 1.00 15.00 O ATOM 394 CB GLU A 453 -4.189 -11.032 -1.815 1.00 15.00 C ATOM 395 CG GLU A 453 -5.455 -11.321 -1.031 1.00 15.00 C ATOM 396 CD GLU A 453 -5.499 -12.739 -0.517 1.00 15.00 C ATOM 397 OE1 GLU A 453 -4.820 -13.032 0.488 1.00 15.00 O ATOM 398 OE2 GLU A 453 -6.203 -13.572 -1.117 1.00 15.00 O ATOM 0 H GLU A 453 -5.601 -8.311 -2.638 1.00 15.00 H new ATOM 0 HA GLU A 453 -4.071 -8.988 -1.192 1.00 15.00 H new ATOM 0 HB2 GLU A 453 -4.215 -11.589 -2.751 1.00 15.00 H new ATOM 0 HB3 GLU A 453 -3.330 -11.397 -1.251 1.00 15.00 H new ATOM 0 HG2 GLU A 453 -5.525 -10.630 -0.191 1.00 15.00 H new ATOM 0 HG3 GLU A 453 -6.322 -11.140 -1.666 1.00 15.00 H new ATOM 405 N GLU A 454 -2.430 -8.166 -3.358 1.00 15.00 N ATOM 406 CA GLU A 454 -1.164 -7.856 -4.024 1.00 15.00 C ATOM 407 C GLU A 454 -0.380 -6.811 -3.236 1.00 15.00 C ATOM 408 O GLU A 454 -0.914 -5.767 -2.866 1.00 15.00 O ATOM 409 CB GLU A 454 -1.404 -7.373 -5.463 1.00 15.00 C ATOM 410 CG GLU A 454 -2.216 -6.089 -5.568 1.00 15.00 C ATOM 411 CD GLU A 454 -2.436 -5.657 -7.003 1.00 15.00 C ATOM 412 OE1 GLU A 454 -3.333 -6.222 -7.664 1.00 15.00 O ATOM 413 OE2 GLU A 454 -1.713 -4.755 -7.480 1.00 15.00 O ATOM 0 H GLU A 454 -3.144 -7.442 -3.445 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.574 -8.772 -4.065 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.440 -7.219 -5.947 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -1.917 -8.159 -6.017 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -3.182 -6.233 -5.083 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -1.703 -5.294 -5.027 1.00 15.00 H new ATOM 420 N SER A 455 0.889 -7.094 -2.983 1.00 15.00 N ATOM 421 CA SER A 455 1.738 -6.184 -2.234 1.00 15.00 C ATOM 422 C SER A 455 2.825 -5.584 -3.127 1.00 15.00 C ATOM 423 O SER A 455 3.615 -6.309 -3.731 1.00 15.00 O ATOM 424 CB SER A 455 2.351 -6.923 -1.042 1.00 15.00 C ATOM 425 OG SER A 455 2.728 -8.243 -1.394 1.00 15.00 O ATOM 0 H SER A 455 1.353 -7.950 -3.287 1.00 15.00 H new ATOM 0 HA SER A 455 1.131 -5.358 -1.864 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.223 -6.377 -0.682 1.00 15.00 H new ATOM 0 HB3 SER A 455 1.633 -6.954 -0.222 1.00 15.00 H new ATOM 0 HG SER A 455 3.118 -8.691 -0.614 1.00 15.00 H new ATOM 431 N THR A 456 2.850 -4.262 -3.213 1.00 15.00 N ATOM 432 CA THR A 456 3.834 -3.560 -4.022 1.00 15.00 C ATOM 433 C THR A 456 4.332 -2.315 -3.291 1.00 15.00 C ATOM 434 O THR A 456 3.615 -1.733 -2.475 1.00 15.00 O ATOM 435 CB THR A 456 3.269 -3.166 -5.412 1.00 15.00 C ATOM 436 OG1 THR A 456 4.260 -2.461 -6.174 1.00 15.00 O ATOM 437 CG2 THR A 456 2.021 -2.305 -5.282 1.00 15.00 C ATOM 0 H THR A 456 2.194 -3.650 -2.728 1.00 15.00 H new ATOM 0 HA THR A 456 4.667 -4.244 -4.184 1.00 15.00 H new ATOM 0 HB THR A 456 3.000 -4.087 -5.929 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.890 -2.220 -7.049 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.652 -2.047 -6.275 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.253 -2.857 -4.741 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.263 -1.393 -4.737 1.00 15.00 H new ATOM 445 N TRP A 457 5.574 -1.931 -3.559 1.00 15.00 N ATOM 446 CA TRP A 457 6.157 -0.747 -2.942 1.00 15.00 C ATOM 447 C TRP A 457 5.618 0.527 -3.589 1.00 15.00 C ATOM 448 O TRP A 457 5.887 1.636 -3.128 1.00 15.00 O ATOM 449 CB TRP A 457 7.682 -0.779 -3.056 1.00 15.00 C ATOM 450 CG TRP A 457 8.317 -1.906 -2.300 1.00 15.00 C ATOM 451 CD1 TRP A 457 8.590 -3.165 -2.757 1.00 15.00 C ATOM 452 CD2 TRP A 457 8.720 -1.879 -0.934 1.00 15.00 C ATOM 453 NE1 TRP A 457 9.166 -3.911 -1.755 1.00 15.00 N ATOM 454 CE2 TRP A 457 9.255 -3.142 -0.624 1.00 15.00 C ATOM 455 CE3 TRP A 457 8.692 -0.899 0.055 1.00 15.00 C ATOM 456 CZ2 TRP A 457 9.751 -3.447 0.642 1.00 15.00 C ATOM 457 CZ3 TRP A 457 9.178 -1.204 1.307 1.00 15.00 C ATOM 458 CH2 TRP A 457 9.703 -2.461 1.593 1.00 15.00 C ATOM 0 H TRP A 457 6.197 -2.423 -4.200 1.00 15.00 H new ATOM 0 HA TRP A 457 5.878 -0.748 -1.888 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.958 -0.857 -4.108 1.00 15.00 H new ATOM 0 HB3 TRP A 457 8.085 0.165 -2.690 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.384 -3.521 -3.756 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.476 -4.879 -1.840 1.00 15.00 H new ATOM 0 HE3 TRP A 457 8.296 0.083 -0.156 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 10.157 -4.422 0.865 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.151 -0.453 2.082 1.00 15.00 H new ATOM 0 HH2 TRP A 457 10.080 -2.664 2.584 1.00 15.00 H new ATOM 469 N GLU A 458 4.853 0.351 -4.655 1.00 15.00 N ATOM 470 CA GLU A 458 4.326 1.465 -5.424 1.00 15.00 C ATOM 471 C GLU A 458 2.975 1.906 -4.864 1.00 15.00 C ATOM 472 O GLU A 458 2.047 1.106 -4.765 1.00 15.00 O ATOM 473 CB GLU A 458 4.198 1.029 -6.881 1.00 15.00 C ATOM 474 CG GLU A 458 3.833 2.136 -7.851 1.00 15.00 C ATOM 475 CD GLU A 458 3.875 1.645 -9.280 1.00 15.00 C ATOM 476 OE1 GLU A 458 2.880 1.051 -9.737 1.00 15.00 O ATOM 477 OE2 GLU A 458 4.929 1.806 -9.933 1.00 15.00 O ATOM 0 H GLU A 458 4.581 -0.566 -5.010 1.00 15.00 H new ATOM 0 HA GLU A 458 5.002 2.318 -5.359 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.143 0.587 -7.197 1.00 15.00 H new ATOM 0 HB3 GLU A 458 3.442 0.246 -6.945 1.00 15.00 H new ATOM 0 HG2 GLU A 458 2.835 2.510 -7.621 1.00 15.00 H new ATOM 0 HG3 GLU A 458 4.523 2.971 -7.730 1.00 15.00 H new ATOM 484 N LYS A 459 2.886 3.177 -4.485 1.00 15.00 N ATOM 485 CA LYS A 459 1.662 3.728 -3.910 1.00 15.00 C ATOM 486 C LYS A 459 0.511 3.690 -4.915 1.00 15.00 C ATOM 487 O LYS A 459 0.638 4.167 -6.043 1.00 15.00 O ATOM 488 CB LYS A 459 1.894 5.163 -3.428 1.00 15.00 C ATOM 489 CG LYS A 459 0.723 5.723 -2.634 1.00 15.00 C ATOM 490 CD LYS A 459 1.025 7.094 -2.052 1.00 15.00 C ATOM 491 CE LYS A 459 1.204 8.144 -3.133 1.00 15.00 C ATOM 492 NZ LYS A 459 1.286 9.511 -2.557 1.00 15.00 N ATOM 0 H LYS A 459 3.650 3.848 -4.566 1.00 15.00 H new ATOM 0 HA LYS A 459 1.388 3.108 -3.056 1.00 15.00 H new ATOM 0 HB2 LYS A 459 2.791 5.192 -2.810 1.00 15.00 H new ATOM 0 HB3 LYS A 459 2.080 5.804 -4.290 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -0.153 5.790 -3.280 1.00 15.00 H new ATOM 0 HG3 LYS A 459 0.472 5.035 -1.827 1.00 15.00 H new ATOM 0 HD2 LYS A 459 0.214 7.392 -1.388 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.930 7.039 -1.446 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.110 7.932 -3.701 1.00 15.00 H new ATOM 0 HE3 LYS A 459 0.370 8.093 -3.833 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.408 10.204 -3.323 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 0.411 9.721 -2.036 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.097 9.566 -1.908 1.00 15.00 H new ATOM 506 N PRO A 460 -0.632 3.130 -4.497 1.00 15.00 N ATOM 507 CA PRO A 460 -1.816 2.967 -5.353 1.00 15.00 C ATOM 508 C PRO A 460 -2.487 4.284 -5.726 1.00 15.00 C ATOM 509 O PRO A 460 -2.352 5.295 -5.031 1.00 15.00 O ATOM 510 CB PRO A 460 -2.759 2.142 -4.487 1.00 15.00 C ATOM 511 CG PRO A 460 -2.345 2.436 -3.090 1.00 15.00 C ATOM 512 CD PRO A 460 -0.859 2.599 -3.140 1.00 15.00 C ATOM 0 HA PRO A 460 -1.549 2.511 -6.306 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.799 2.420 -4.658 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.673 1.079 -4.710 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.827 3.341 -2.720 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.629 1.626 -2.418 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -0.502 3.285 -2.372 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -0.343 1.651 -2.985 1.00 15.00 H new ATOM 520 N GLN A 461 -3.267 4.228 -6.800 1.00 15.00 N ATOM 521 CA GLN A 461 -3.986 5.388 -7.323 1.00 15.00 C ATOM 522 C GLN A 461 -4.984 5.921 -6.308 1.00 15.00 C ATOM 523 O GLN A 461 -5.259 7.114 -6.245 1.00 15.00 O ATOM 524 CB GLN A 461 -4.731 4.988 -8.591 1.00 15.00 C ATOM 525 CG GLN A 461 -5.233 6.159 -9.422 1.00 15.00 C ATOM 526 CD GLN A 461 -4.122 7.087 -9.869 1.00 15.00 C ATOM 527 OE1 GLN A 461 -2.977 6.673 -10.051 1.00 15.00 O ATOM 528 NE2 GLN A 461 -4.459 8.350 -10.055 1.00 15.00 N ATOM 0 H GLN A 461 -3.420 3.374 -7.336 1.00 15.00 H new ATOM 0 HA GLN A 461 -3.260 6.172 -7.538 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -4.072 4.377 -9.208 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -5.581 4.363 -8.317 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -5.755 5.777 -10.299 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -5.960 6.725 -8.840 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -5.420 8.651 -9.892 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -3.758 9.025 -10.361 1.00 15.00 H new ATOM 537 N GLU A 462 -5.542 5.011 -5.536 1.00 15.00 N ATOM 538 CA GLU A 462 -6.547 5.361 -4.535 1.00 15.00 C ATOM 539 C GLU A 462 -5.915 5.993 -3.288 1.00 15.00 C ATOM 540 O GLU A 462 -6.615 6.355 -2.342 1.00 15.00 O ATOM 541 CB GLU A 462 -7.369 4.124 -4.153 1.00 15.00 C ATOM 542 CG GLU A 462 -6.545 2.985 -3.581 1.00 15.00 C ATOM 543 CD GLU A 462 -7.356 1.719 -3.401 1.00 15.00 C ATOM 544 OE1 GLU A 462 -7.430 0.920 -4.363 1.00 15.00 O ATOM 545 OE2 GLU A 462 -7.903 1.509 -2.300 1.00 15.00 O ATOM 0 H GLU A 462 -5.320 4.016 -5.578 1.00 15.00 H new ATOM 0 HA GLU A 462 -7.209 6.106 -4.977 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -8.124 4.414 -3.423 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -7.900 3.767 -5.036 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -5.702 2.782 -4.242 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -6.130 3.287 -2.619 1.00 15.00 H new ATOM 552 N LEU A 463 -4.594 6.148 -3.303 1.00 15.00 N ATOM 553 CA LEU A 463 -3.880 6.718 -2.166 1.00 15.00 C ATOM 554 C LEU A 463 -2.876 7.773 -2.641 1.00 15.00 C ATOM 555 O LEU A 463 -1.971 8.160 -1.904 1.00 15.00 O ATOM 556 CB LEU A 463 -3.160 5.599 -1.403 1.00 15.00 C ATOM 557 CG LEU A 463 -2.608 5.984 -0.025 1.00 15.00 C ATOM 558 CD1 LEU A 463 -3.737 6.391 0.909 1.00 15.00 C ATOM 559 CD2 LEU A 463 -1.808 4.834 0.569 1.00 15.00 C ATOM 0 H LEU A 463 -3.998 5.887 -4.089 1.00 15.00 H new ATOM 0 HA LEU A 463 -4.594 7.203 -1.500 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -3.852 4.766 -1.277 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -2.335 5.238 -2.017 1.00 15.00 H new ATOM 0 HG LEU A 463 -1.942 6.838 -0.147 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -3.325 6.661 1.882 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -4.266 7.247 0.489 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -4.430 5.558 1.027 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -1.424 5.125 1.547 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -2.451 3.961 0.677 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -0.975 4.591 -0.091 1.00 15.00 H new