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 449 ASN : amide:sc= -3.34! C(o=-2!,f=-8.6!) USER MOD Set 1.2: A 452 THR OG1 : rot 157:sc= 1.29 USER MOD Set 2.1: A 445 THR OG1 : rot 180:sc= 0.0254 USER MOD Set 2.2: A 447 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 436 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 450 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 164:sc= -0.0264 (180deg=-0.316) USER MOD Single : A 440 THR OG1 : rot 139:sc= 0.704 USER MOD Single : A 444 LYS NZ :NH3+ 166:sc= 1.84 (180deg=1.33) USER MOD Single : A 446 TYR OH : rot 76:sc= 0.0888 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.0854 USER MOD Single : A 455 SER OG : rot 180:sc= -0.0484 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 459 LYS NZ :NH3+ 174:sc= 1.21 (180deg=1.02) USER MOD Single : A 461 GLN : amide:sc= -1.2 K(o=-1.2,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -8.212 0.792 0.390 1.00 15.00 N ATOM 72 CA GLU A 434 -8.162 -0.534 -0.204 1.00 15.00 C ATOM 73 C GLU A 434 -6.786 -1.143 -0.020 1.00 15.00 C ATOM 74 O GLU A 434 -6.609 -2.364 -0.087 1.00 15.00 O ATOM 75 CB GLU A 434 -8.523 -0.484 -1.683 1.00 15.00 C ATOM 76 CG GLU A 434 -8.643 -1.855 -2.302 1.00 15.00 C ATOM 77 CD GLU A 434 -9.599 -1.883 -3.461 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.817 -1.985 -3.214 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.142 -1.825 -4.617 1.00 15.00 O ATOM 0 HA GLU A 434 -8.895 -1.160 0.304 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -9.466 0.048 -1.804 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.764 0.086 -2.219 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.660 -2.185 -2.638 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.976 -2.564 -1.544 1.00 15.00 H new ATOM 86 N TRP A 435 -5.805 -0.288 0.192 1.00 15.00 N ATOM 87 CA TRP A 435 -4.465 -0.751 0.453 1.00 15.00 C ATOM 88 C TRP A 435 -4.079 -0.489 1.890 1.00 15.00 C ATOM 89 O TRP A 435 -4.531 0.469 2.523 1.00 15.00 O ATOM 90 CB TRP A 435 -3.437 -0.109 -0.463 1.00 15.00 C ATOM 91 CG TRP A 435 -3.720 -0.297 -1.928 1.00 15.00 C ATOM 92 CD1 TRP A 435 -4.730 0.280 -2.644 1.00 15.00 C ATOM 93 CD2 TRP A 435 -2.985 -1.104 -2.856 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.671 -0.120 -3.954 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.608 -0.966 -4.112 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.862 -1.927 -2.753 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -3.148 -1.620 -5.250 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -1.409 -2.578 -3.884 1.00 15.00 C ATOM 99 CH2 TRP A 435 -2.049 -2.420 -5.118 1.00 15.00 C ATOM 0 H TRP A 435 -5.914 0.726 0.188 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.468 -1.823 0.258 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.389 0.958 -0.247 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.455 -0.524 -0.237 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.469 0.954 -2.237 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.315 0.167 -4.691 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.357 -2.052 -1.807 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.642 -1.500 -6.203 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.544 -3.221 -3.814 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.666 -2.941 -5.983 1.00 15.00 H new ATOM 110 N THR A 436 -3.233 -1.351 2.375 1.00 15.00 N ATOM 111 CA THR A 436 -2.747 -1.304 3.722 1.00 15.00 C ATOM 112 C THR A 436 -1.224 -1.224 3.708 1.00 15.00 C ATOM 113 O THR A 436 -0.570 -1.955 2.960 1.00 15.00 O ATOM 114 CB THR A 436 -3.198 -2.577 4.424 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.628 -2.676 4.359 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.740 -2.617 5.872 1.00 15.00 C ATOM 0 H THR A 436 -2.853 -2.125 1.830 1.00 15.00 H new ATOM 0 HA THR A 436 -3.136 -0.430 4.244 1.00 15.00 H new ATOM 0 HB THR A 436 -2.742 -3.425 3.913 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.920 -3.496 4.809 1.00 15.00 H new ATOM 0 HG21 THR A 436 -3.083 -3.542 6.337 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.652 -2.573 5.911 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.157 -1.765 6.409 1.00 15.00 H new ATOM 124 N GLU A 437 -0.661 -0.334 4.508 1.00 15.00 N ATOM 125 CA GLU A 437 0.776 -0.125 4.504 1.00 15.00 C ATOM 126 C GLU A 437 1.415 -0.598 5.810 1.00 15.00 C ATOM 127 O GLU A 437 0.937 -0.305 6.906 1.00 15.00 O ATOM 128 CB GLU A 437 1.098 1.354 4.225 1.00 15.00 C ATOM 129 CG GLU A 437 0.866 2.316 5.387 1.00 15.00 C ATOM 130 CD GLU A 437 -0.531 2.239 5.981 1.00 15.00 C ATOM 131 OE1 GLU A 437 -1.514 2.303 5.218 1.00 15.00 O ATOM 132 OE2 GLU A 437 -0.650 2.120 7.218 1.00 15.00 O ATOM 0 H GLU A 437 -1.175 0.253 5.165 1.00 15.00 H new ATOM 0 HA GLU A 437 1.206 -0.727 3.703 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.142 1.428 3.920 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.495 1.684 3.379 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.595 2.107 6.170 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.049 3.335 5.045 1.00 15.00 H new ATOM 139 N TYR A 438 2.494 -1.350 5.678 1.00 15.00 N ATOM 140 CA TYR A 438 3.273 -1.803 6.827 1.00 15.00 C ATOM 141 C TYR A 438 4.735 -1.465 6.608 1.00 15.00 C ATOM 142 O TYR A 438 5.268 -1.695 5.524 1.00 15.00 O ATOM 143 CB TYR A 438 3.136 -3.315 7.031 1.00 15.00 C ATOM 144 CG TYR A 438 1.744 -3.780 7.393 1.00 15.00 C ATOM 145 CD1 TYR A 438 1.228 -3.556 8.664 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.954 -4.456 6.473 1.00 15.00 C ATOM 147 CE1 TYR A 438 -0.038 -3.994 9.006 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.313 -4.894 6.807 1.00 15.00 C ATOM 149 CZ TYR A 438 -0.804 -4.661 8.074 1.00 15.00 C ATOM 150 OH TYR A 438 -2.067 -5.097 8.410 1.00 15.00 O ATOM 0 H TYR A 438 2.857 -1.665 4.778 1.00 15.00 H new ATOM 0 HA TYR A 438 2.893 -1.298 7.715 1.00 15.00 H new ATOM 0 HB2 TYR A 438 3.447 -3.821 6.117 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.824 -3.626 7.817 1.00 15.00 H new ATOM 0 HD1 TYR A 438 1.825 -3.032 9.396 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.336 -4.642 5.480 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -0.425 -3.814 9.998 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.916 -5.416 6.079 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.473 -5.547 7.640 1.00 15.00 H new ATOM 160 N LYS A 439 5.386 -0.933 7.631 1.00 15.00 N ATOM 161 CA LYS A 439 6.790 -0.569 7.520 1.00 15.00 C ATOM 162 C LYS A 439 7.647 -1.767 7.924 1.00 15.00 C ATOM 163 O LYS A 439 7.624 -2.215 9.075 1.00 15.00 O ATOM 164 CB LYS A 439 7.115 0.670 8.377 1.00 15.00 C ATOM 165 CG LYS A 439 8.443 1.353 8.023 1.00 15.00 C ATOM 166 CD LYS A 439 8.346 2.237 6.768 1.00 15.00 C ATOM 167 CE LYS A 439 7.584 3.533 7.007 1.00 15.00 C ATOM 168 NZ LYS A 439 8.247 4.398 8.016 1.00 15.00 N ATOM 0 H LYS A 439 4.968 -0.745 8.542 1.00 15.00 H new ATOM 0 HA LYS A 439 7.013 -0.303 6.487 1.00 15.00 H new ATOM 0 HB2 LYS A 439 6.307 1.394 8.269 1.00 15.00 H new ATOM 0 HB3 LYS A 439 7.140 0.375 9.426 1.00 15.00 H new ATOM 0 HG2 LYS A 439 8.768 1.962 8.866 1.00 15.00 H new ATOM 0 HG3 LYS A 439 9.207 0.591 7.867 1.00 15.00 H new ATOM 0 HD2 LYS A 439 9.351 2.473 6.419 1.00 15.00 H new ATOM 0 HD3 LYS A 439 7.856 1.676 5.973 1.00 15.00 H new ATOM 0 HE2 LYS A 439 7.494 4.078 6.067 1.00 15.00 H new ATOM 0 HE3 LYS A 439 6.572 3.301 7.339 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 7.862 5.362 7.953 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 8.073 4.017 8.968 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 9.271 4.421 7.834 1.00 15.00 H new ATOM 182 N THR A 440 8.375 -2.278 6.953 1.00 15.00 N ATOM 183 CA THR A 440 9.175 -3.481 7.087 1.00 15.00 C ATOM 184 C THR A 440 10.581 -3.145 7.561 1.00 15.00 C ATOM 185 O THR A 440 11.050 -2.031 7.353 1.00 15.00 O ATOM 186 CB THR A 440 9.239 -4.238 5.749 1.00 15.00 C ATOM 187 OG1 THR A 440 9.383 -3.306 4.675 1.00 15.00 O ATOM 188 CG2 THR A 440 7.986 -5.065 5.530 1.00 15.00 C ATOM 0 H THR A 440 8.429 -1.859 6.025 1.00 15.00 H new ATOM 0 HA THR A 440 8.700 -4.120 7.832 1.00 15.00 H new ATOM 0 HB THR A 440 10.098 -4.909 5.778 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.028 -3.654 4.024 1.00 15.00 H new ATOM 0 HG21 THR A 440 8.058 -5.589 4.577 1.00 15.00 H new ATOM 0 HG22 THR A 440 7.883 -5.791 6.337 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.115 -4.410 5.519 1.00 15.00 H new ATOM 196 N ALA A 441 11.200 -4.084 8.275 1.00 15.00 N ATOM 197 CA ALA A 441 12.541 -3.910 8.858 1.00 15.00 C ATOM 198 C ALA A 441 13.579 -3.313 7.889 1.00 15.00 C ATOM 199 O ALA A 441 14.627 -2.841 8.329 1.00 15.00 O ATOM 200 CB ALA A 441 13.040 -5.244 9.388 1.00 15.00 C ATOM 0 H ALA A 441 10.787 -4.996 8.470 1.00 15.00 H new ATOM 0 HA ALA A 441 12.432 -3.185 9.664 1.00 15.00 H new ATOM 0 HB1 ALA A 441 14.033 -5.116 9.820 1.00 15.00 H new ATOM 0 HB2 ALA A 441 12.356 -5.610 10.154 1.00 15.00 H new ATOM 0 HB3 ALA A 441 13.090 -5.964 8.571 1.00 15.00 H new ATOM 206 N ASP A 442 13.309 -3.331 6.581 1.00 15.00 N ATOM 207 CA ASP A 442 14.193 -2.671 5.610 1.00 15.00 C ATOM 208 C ASP A 442 14.036 -1.151 5.694 1.00 15.00 C ATOM 209 O ASP A 442 14.727 -0.400 5.003 1.00 15.00 O ATOM 210 CB ASP A 442 13.927 -3.149 4.176 1.00 15.00 C ATOM 211 CG ASP A 442 12.529 -2.833 3.687 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.279 -1.683 3.273 1.00 15.00 O ATOM 213 OD2 ASP A 442 11.682 -3.745 3.703 1.00 15.00 O ATOM 0 H ASP A 442 12.495 -3.789 6.171 1.00 15.00 H new ATOM 0 HA ASP A 442 15.217 -2.943 5.865 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.652 -2.686 3.506 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.087 -4.226 4.124 1.00 15.00 H new ATOM 218 N GLY A 443 13.141 -0.719 6.567 1.00 15.00 N ATOM 219 CA GLY A 443 12.983 0.683 6.869 1.00 15.00 C ATOM 220 C GLY A 443 11.975 1.409 5.999 1.00 15.00 C ATOM 221 O GLY A 443 12.048 2.636 5.884 1.00 15.00 O ATOM 0 H GLY A 443 12.509 -1.332 7.081 1.00 15.00 H new ATOM 0 HA2 GLY A 443 12.682 0.784 7.912 1.00 15.00 H new ATOM 0 HA3 GLY A 443 13.951 1.174 6.767 1.00 15.00 H new ATOM 225 N LYS A 444 11.026 0.695 5.380 1.00 15.00 N ATOM 226 CA LYS A 444 9.942 1.387 4.676 1.00 15.00 C ATOM 227 C LYS A 444 8.662 0.548 4.582 1.00 15.00 C ATOM 228 O LYS A 444 8.635 -0.621 4.934 1.00 15.00 O ATOM 229 CB LYS A 444 10.226 1.671 3.280 1.00 15.00 C ATOM 230 CG LYS A 444 11.686 1.889 2.908 1.00 15.00 C ATOM 231 CD LYS A 444 11.856 2.073 1.415 1.00 15.00 C ATOM 232 CE LYS A 444 12.618 0.912 0.799 1.00 15.00 C ATOM 233 NZ LYS A 444 11.935 -0.392 1.010 1.00 15.00 N ATOM 0 H LYS A 444 10.985 -0.324 5.352 1.00 15.00 H new ATOM 0 HA LYS A 444 9.832 2.293 5.272 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.842 0.846 2.680 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.666 2.561 2.993 1.00 15.00 H new ATOM 0 HG2 LYS A 444 12.069 2.766 3.430 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.279 1.037 3.241 1.00 15.00 H new ATOM 0 HD2 LYS A 444 10.877 2.159 0.943 1.00 15.00 H new ATOM 0 HD3 LYS A 444 12.388 3.004 1.219 1.00 15.00 H new ATOM 0 HE2 LYS A 444 12.738 1.087 -0.270 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.618 0.869 1.230 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.354 -1.109 0.383 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 12.051 -0.688 2.000 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.922 -0.292 0.794 1.00 15.00 H new ATOM 247 N THR A 445 7.607 1.202 4.078 1.00 15.00 N ATOM 248 CA THR A 445 6.281 0.612 3.974 1.00 15.00 C ATOM 249 C THR A 445 6.020 0.023 2.602 1.00 15.00 C ATOM 250 O THR A 445 6.425 0.576 1.579 1.00 15.00 O ATOM 251 CB THR A 445 5.176 1.654 4.245 1.00 15.00 C ATOM 252 OG1 THR A 445 5.545 2.916 3.675 1.00 15.00 O ATOM 253 CG2 THR A 445 4.906 1.829 5.728 1.00 15.00 C ATOM 0 H THR A 445 7.658 2.160 3.731 1.00 15.00 H new ATOM 0 HA THR A 445 6.255 -0.178 4.725 1.00 15.00 H new ATOM 0 HB THR A 445 4.261 1.286 3.781 1.00 15.00 H new ATOM 0 HG1 THR A 445 4.839 3.573 3.849 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.121 2.572 5.870 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.587 0.878 6.154 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.816 2.163 6.227 1.00 15.00 H new ATOM 261 N TYR A 446 5.315 -1.088 2.600 1.00 15.00 N ATOM 262 CA TYR A 446 4.859 -1.707 1.373 1.00 15.00 C ATOM 263 C TYR A 446 3.336 -1.672 1.368 1.00 15.00 C ATOM 264 O TYR A 446 2.711 -1.736 2.432 1.00 15.00 O ATOM 265 CB TYR A 446 5.382 -3.147 1.259 1.00 15.00 C ATOM 266 CG TYR A 446 4.694 -4.141 2.176 1.00 15.00 C ATOM 267 CD1 TYR A 446 5.174 -4.383 3.457 1.00 15.00 C ATOM 268 CD2 TYR A 446 3.567 -4.838 1.757 1.00 15.00 C ATOM 269 CE1 TYR A 446 4.550 -5.288 4.294 1.00 15.00 C ATOM 270 CE2 TYR A 446 2.937 -5.743 2.590 1.00 15.00 C ATOM 271 CZ TYR A 446 3.434 -5.964 3.855 1.00 15.00 C ATOM 272 OH TYR A 446 2.810 -6.866 4.688 1.00 15.00 O ATOM 0 H TYR A 446 5.042 -1.587 3.447 1.00 15.00 H new ATOM 0 HA TYR A 446 5.244 -1.162 0.511 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.265 -3.482 0.228 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.450 -3.150 1.476 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.050 -3.855 3.804 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.177 -4.670 0.764 1.00 15.00 H new ATOM 0 HE1 TYR A 446 4.936 -5.464 5.287 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.060 -6.274 2.251 1.00 15.00 H new ATOM 0 HH TYR A 446 2.290 -6.382 5.363 1.00 15.00 H new ATOM 282 N TYR A 447 2.743 -1.571 0.194 1.00 15.00 N ATOM 283 CA TYR A 447 1.303 -1.395 0.092 1.00 15.00 C ATOM 284 C TYR A 447 0.623 -2.668 -0.387 1.00 15.00 C ATOM 285 O TYR A 447 0.891 -3.159 -1.482 1.00 15.00 O ATOM 286 CB TYR A 447 0.991 -0.225 -0.840 1.00 15.00 C ATOM 287 CG TYR A 447 1.723 1.037 -0.446 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.498 1.635 0.788 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.656 1.619 -1.296 1.00 15.00 C ATOM 290 CE1 TYR A 447 2.178 2.778 1.165 1.00 15.00 C ATOM 291 CE2 TYR A 447 3.341 2.761 -0.927 1.00 15.00 C ATOM 292 CZ TYR A 447 3.099 3.337 0.302 1.00 15.00 C ATOM 293 OH TYR A 447 3.781 4.477 0.669 1.00 15.00 O ATOM 0 H TYR A 447 3.232 -1.607 -0.701 1.00 15.00 H new ATOM 0 HA TYR A 447 0.910 -1.172 1.084 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.262 -0.495 -1.861 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.082 -0.036 -0.834 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.779 1.199 1.465 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.849 1.172 -2.260 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.990 3.230 2.128 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.063 3.201 -1.599 1.00 15.00 H new ATOM 0 HH TYR A 447 4.392 4.739 -0.051 1.00 15.00 H new ATOM 303 N TYR A 448 -0.251 -3.199 0.452 1.00 15.00 N ATOM 304 CA TYR A 448 -0.956 -4.440 0.165 1.00 15.00 C ATOM 305 C TYR A 448 -2.422 -4.163 -0.150 1.00 15.00 C ATOM 306 O TYR A 448 -3.116 -3.527 0.634 1.00 15.00 O ATOM 307 CB TYR A 448 -0.831 -5.372 1.379 1.00 15.00 C ATOM 308 CG TYR A 448 -1.621 -6.662 1.293 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.113 -7.772 0.632 1.00 15.00 C ATOM 310 CD2 TYR A 448 -2.862 -6.778 1.909 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.815 -8.962 0.590 1.00 15.00 C ATOM 312 CE2 TYR A 448 -3.574 -7.961 1.864 1.00 15.00 C ATOM 313 CZ TYR A 448 -3.045 -9.050 1.205 1.00 15.00 C ATOM 314 OH TYR A 448 -3.737 -10.240 1.179 1.00 15.00 O ATOM 0 H TYR A 448 -0.493 -2.783 1.351 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.513 -4.918 -0.709 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.221 -5.619 1.519 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.152 -4.828 2.268 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.153 -7.705 0.142 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.277 -5.929 2.432 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -1.402 -9.818 0.078 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.540 -8.032 2.342 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.585 -10.136 1.658 1.00 15.00 H new ATOM 324 N ASN A 449 -2.892 -4.648 -1.290 1.00 15.00 N ATOM 325 CA ASN A 449 -4.297 -4.482 -1.663 1.00 15.00 C ATOM 326 C ASN A 449 -5.089 -5.656 -1.128 1.00 15.00 C ATOM 327 O ASN A 449 -4.677 -6.802 -1.285 1.00 15.00 O ATOM 328 CB ASN A 449 -4.465 -4.399 -3.183 1.00 15.00 C ATOM 329 CG ASN A 449 -5.912 -4.172 -3.599 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.685 -5.119 -3.748 1.00 15.00 O ATOM 331 ND2 ASN A 449 -6.295 -2.917 -3.788 1.00 15.00 N ATOM 0 H ASN A 449 -2.329 -5.157 -1.971 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.663 -3.549 -1.234 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.848 -3.588 -3.570 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -4.101 -5.321 -3.636 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -7.255 -2.713 -4.065 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.630 -2.155 -3.656 1.00 15.00 H new ATOM 338 N ASN A 450 -6.222 -5.366 -0.507 1.00 15.00 N ATOM 339 CA ASN A 450 -6.988 -6.381 0.208 1.00 15.00 C ATOM 340 C ASN A 450 -7.872 -7.220 -0.711 1.00 15.00 C ATOM 341 O ASN A 450 -8.235 -8.343 -0.362 1.00 15.00 O ATOM 342 CB ASN A 450 -7.841 -5.720 1.288 1.00 15.00 C ATOM 343 CG ASN A 450 -6.999 -5.098 2.379 1.00 15.00 C ATOM 344 OD1 ASN A 450 -5.937 -5.609 2.729 1.00 15.00 O ATOM 345 ND2 ASN A 450 -7.453 -3.978 2.909 1.00 15.00 N ATOM 0 H ASN A 450 -6.634 -4.433 -0.483 1.00 15.00 H new ATOM 0 HA ASN A 450 -6.267 -7.062 0.661 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -8.469 -4.953 0.834 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -8.509 -6.462 1.725 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -6.918 -3.504 3.637 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.339 -3.586 2.591 1.00 15.00 H new ATOM 352 N ARG A 451 -8.241 -6.680 -1.865 1.00 15.00 N ATOM 353 CA ARG A 451 -9.101 -7.416 -2.792 1.00 15.00 C ATOM 354 C ARG A 451 -8.290 -8.345 -3.687 1.00 15.00 C ATOM 355 O ARG A 451 -8.554 -9.545 -3.738 1.00 15.00 O ATOM 356 CB ARG A 451 -9.951 -6.484 -3.655 1.00 15.00 C ATOM 357 CG ARG A 451 -11.156 -5.910 -2.931 1.00 15.00 C ATOM 358 CD ARG A 451 -12.105 -5.223 -3.900 1.00 15.00 C ATOM 359 NE ARG A 451 -11.461 -4.113 -4.595 1.00 15.00 N ATOM 360 CZ ARG A 451 -11.362 -4.008 -5.918 1.00 15.00 C ATOM 361 NH1 ARG A 451 -11.901 -4.928 -6.707 1.00 15.00 N ATOM 362 NH2 ARG A 451 -10.713 -2.982 -6.448 1.00 15.00 N ATOM 0 H ARG A 451 -7.966 -5.750 -2.181 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.772 -8.014 -2.175 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -9.328 -5.664 -4.011 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -10.293 -7.029 -4.535 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -11.682 -6.708 -2.407 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -10.824 -5.197 -2.176 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -12.467 -5.948 -4.630 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -12.976 -4.856 -3.357 1.00 15.00 H new ATOM 0 HE ARG A 451 -11.059 -3.366 -4.028 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -12.395 -5.722 -6.301 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -11.821 -4.841 -7.720 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -10.292 -2.277 -5.843 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -10.634 -2.897 -7.461 1.00 15.00 H new ATOM 376 N THR A 452 -7.316 -7.792 -4.399 1.00 15.00 N ATOM 377 CA THR A 452 -6.470 -8.595 -5.269 1.00 15.00 C ATOM 378 C THR A 452 -5.453 -9.364 -4.445 1.00 15.00 C ATOM 379 O THR A 452 -4.964 -10.419 -4.857 1.00 15.00 O ATOM 380 CB THR A 452 -5.735 -7.723 -6.301 1.00 15.00 C ATOM 381 OG1 THR A 452 -5.109 -6.613 -5.650 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.693 -7.217 -7.366 1.00 15.00 C ATOM 0 H THR A 452 -7.094 -6.796 -4.391 1.00 15.00 H new ATOM 0 HA THR A 452 -7.115 -9.292 -5.804 1.00 15.00 H new ATOM 0 HB THR A 452 -4.974 -8.337 -6.783 1.00 15.00 H new ATOM 0 HG1 THR A 452 -4.372 -6.282 -6.205 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.148 -6.603 -8.083 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.144 -8.065 -7.882 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.475 -6.620 -6.898 1.00 15.00 H new ATOM 390 N GLU A 453 -5.170 -8.823 -3.267 1.00 15.00 N ATOM 391 CA GLU A 453 -4.213 -9.396 -2.334 1.00 15.00 C ATOM 392 C GLU A 453 -2.824 -9.435 -2.949 1.00 15.00 C ATOM 393 O GLU A 453 -2.351 -10.473 -3.412 1.00 15.00 O ATOM 394 CB GLU A 453 -4.666 -10.776 -1.859 1.00 15.00 C ATOM 395 CG GLU A 453 -6.069 -10.753 -1.268 1.00 15.00 C ATOM 396 CD GLU A 453 -6.506 -12.083 -0.699 1.00 15.00 C ATOM 397 OE1 GLU A 453 -6.219 -12.341 0.489 1.00 15.00 O ATOM 398 OE2 GLU A 453 -7.157 -12.860 -1.425 1.00 15.00 O ATOM 0 H GLU A 453 -5.605 -7.964 -2.930 1.00 15.00 H new ATOM 0 HA GLU A 453 -4.165 -8.756 -1.453 1.00 15.00 H new ATOM 0 HB2 GLU A 453 -4.639 -11.473 -2.697 1.00 15.00 H new ATOM 0 HB3 GLU A 453 -3.966 -11.148 -1.111 1.00 15.00 H new ATOM 0 HG2 GLU A 453 -6.111 -9.999 -0.482 1.00 15.00 H new ATOM 0 HG3 GLU A 453 -6.775 -10.448 -2.040 1.00 15.00 H new ATOM 405 N GLU A 454 -2.208 -8.264 -3.002 1.00 15.00 N ATOM 406 CA GLU A 454 -0.881 -8.111 -3.587 1.00 15.00 C ATOM 407 C GLU A 454 -0.086 -7.046 -2.834 1.00 15.00 C ATOM 408 O GLU A 454 -0.655 -6.058 -2.368 1.00 15.00 O ATOM 409 CB GLU A 454 -1.004 -7.727 -5.067 1.00 15.00 C ATOM 410 CG GLU A 454 -1.699 -6.394 -5.298 1.00 15.00 C ATOM 411 CD GLU A 454 -1.886 -6.078 -6.764 1.00 15.00 C ATOM 412 OE1 GLU A 454 -0.905 -5.694 -7.430 1.00 15.00 O ATOM 413 OE2 GLU A 454 -3.025 -6.211 -7.262 1.00 15.00 O ATOM 0 H GLU A 454 -2.609 -7.397 -2.644 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.352 -9.061 -3.507 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.007 -7.688 -5.507 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -1.554 -8.509 -5.591 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.672 -6.407 -4.807 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -1.116 -5.600 -4.831 1.00 15.00 H new ATOM 420 N SER A 455 1.222 -7.240 -2.730 1.00 15.00 N ATOM 421 CA SER A 455 2.081 -6.290 -2.037 1.00 15.00 C ATOM 422 C SER A 455 2.994 -5.573 -3.034 1.00 15.00 C ATOM 423 O SER A 455 3.864 -6.190 -3.648 1.00 15.00 O ATOM 424 CB SER A 455 2.923 -7.005 -0.974 1.00 15.00 C ATOM 425 OG SER A 455 2.134 -7.919 -0.220 1.00 15.00 O ATOM 0 H SER A 455 1.711 -8.047 -3.117 1.00 15.00 H new ATOM 0 HA SER A 455 1.449 -5.551 -1.544 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.743 -7.539 -1.455 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.370 -6.269 -0.305 1.00 15.00 H new ATOM 0 HG SER A 455 2.696 -8.362 0.449 1.00 15.00 H new ATOM 431 N THR A 456 2.785 -4.276 -3.205 1.00 15.00 N ATOM 432 CA THR A 456 3.581 -3.489 -4.134 1.00 15.00 C ATOM 433 C THR A 456 4.293 -2.357 -3.402 1.00 15.00 C ATOM 434 O THR A 456 3.815 -1.865 -2.375 1.00 15.00 O ATOM 435 CB THR A 456 2.718 -2.899 -5.280 1.00 15.00 C ATOM 436 OG1 THR A 456 3.560 -2.308 -6.280 1.00 15.00 O ATOM 437 CG2 THR A 456 1.752 -1.846 -4.757 1.00 15.00 C ATOM 0 H THR A 456 2.068 -3.745 -2.710 1.00 15.00 H new ATOM 0 HA THR A 456 4.317 -4.162 -4.574 1.00 15.00 H new ATOM 0 HB THR A 456 2.144 -3.717 -5.716 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.005 -1.940 -6.999 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.161 -1.451 -5.584 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.088 -2.296 -4.019 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.314 -1.035 -4.293 1.00 15.00 H new ATOM 445 N TRP A 457 5.449 -1.970 -3.912 1.00 15.00 N ATOM 446 CA TRP A 457 6.182 -0.842 -3.361 1.00 15.00 C ATOM 447 C TRP A 457 5.868 0.429 -4.142 1.00 15.00 C ATOM 448 O TRP A 457 6.469 1.482 -3.918 1.00 15.00 O ATOM 449 CB TRP A 457 7.689 -1.109 -3.369 1.00 15.00 C ATOM 450 CG TRP A 457 8.100 -2.214 -2.445 1.00 15.00 C ATOM 451 CD1 TRP A 457 8.201 -3.547 -2.731 1.00 15.00 C ATOM 452 CD2 TRP A 457 8.398 -2.081 -1.055 1.00 15.00 C ATOM 453 NE1 TRP A 457 8.598 -4.239 -1.610 1.00 15.00 N ATOM 454 CE2 TRP A 457 8.715 -3.359 -0.563 1.00 15.00 C ATOM 455 CE3 TRP A 457 8.441 -0.995 -0.182 1.00 15.00 C ATOM 456 CZ2 TRP A 457 9.069 -3.576 0.769 1.00 15.00 C ATOM 457 CZ3 TRP A 457 8.785 -1.214 1.131 1.00 15.00 C ATOM 458 CH2 TRP A 457 9.095 -2.485 1.599 1.00 15.00 C ATOM 0 H TRP A 457 5.901 -2.420 -4.708 1.00 15.00 H new ATOM 0 HA TRP A 457 5.865 -0.707 -2.327 1.00 15.00 H new ATOM 0 HB2 TRP A 457 8.001 -1.358 -4.383 1.00 15.00 H new ATOM 0 HB3 TRP A 457 8.214 -0.196 -3.089 1.00 15.00 H new ATOM 0 HD1 TRP A 457 7.999 -3.991 -3.694 1.00 15.00 H new ATOM 0 HE1 TRP A 457 8.776 -5.242 -1.564 1.00 15.00 H new ATOM 0 HE3 TRP A 457 8.208 0.000 -0.531 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.313 -4.564 1.132 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 8.815 -0.378 1.815 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.362 -2.616 2.637 1.00 15.00 H new ATOM 469 N GLU A 458 4.914 0.328 -5.052 1.00 15.00 N ATOM 470 CA GLU A 458 4.488 1.467 -5.847 1.00 15.00 C ATOM 471 C GLU A 458 3.272 2.122 -5.199 1.00 15.00 C ATOM 472 O GLU A 458 2.345 1.435 -4.777 1.00 15.00 O ATOM 473 CB GLU A 458 4.164 1.010 -7.266 1.00 15.00 C ATOM 474 CG GLU A 458 3.890 2.151 -8.228 1.00 15.00 C ATOM 475 CD GLU A 458 3.659 1.660 -9.638 1.00 15.00 C ATOM 476 OE1 GLU A 458 4.643 1.545 -10.401 1.00 15.00 O ATOM 477 OE2 GLU A 458 2.495 1.390 -9.993 1.00 15.00 O ATOM 0 H GLU A 458 4.417 -0.538 -5.259 1.00 15.00 H new ATOM 0 HA GLU A 458 5.292 2.201 -5.894 1.00 15.00 H new ATOM 0 HB2 GLU A 458 4.997 0.418 -7.646 1.00 15.00 H new ATOM 0 HB3 GLU A 458 3.294 0.354 -7.237 1.00 15.00 H new ATOM 0 HG2 GLU A 458 3.016 2.708 -7.890 1.00 15.00 H new ATOM 0 HG3 GLU A 458 4.732 2.843 -8.219 1.00 15.00 H new ATOM 484 N LYS A 459 3.287 3.449 -5.131 1.00 15.00 N ATOM 485 CA LYS A 459 2.223 4.211 -4.485 1.00 15.00 C ATOM 486 C LYS A 459 0.878 3.954 -5.177 1.00 15.00 C ATOM 487 O LYS A 459 0.732 4.196 -6.377 1.00 15.00 O ATOM 488 CB LYS A 459 2.575 5.703 -4.513 1.00 15.00 C ATOM 489 CG LYS A 459 2.017 6.497 -3.340 1.00 15.00 C ATOM 490 CD LYS A 459 2.625 7.891 -3.292 1.00 15.00 C ATOM 491 CE LYS A 459 2.524 8.513 -1.906 1.00 15.00 C ATOM 492 NZ LYS A 459 1.128 8.860 -1.534 1.00 15.00 N ATOM 0 H LYS A 459 4.033 4.025 -5.520 1.00 15.00 H new ATOM 0 HA LYS A 459 2.130 3.889 -3.448 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.660 5.809 -4.526 1.00 15.00 H new ATOM 0 HB3 LYS A 459 2.201 6.136 -5.441 1.00 15.00 H new ATOM 0 HG2 LYS A 459 0.933 6.571 -3.428 1.00 15.00 H new ATOM 0 HG3 LYS A 459 2.226 5.972 -2.408 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.672 7.840 -3.590 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.119 8.532 -4.014 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.930 7.819 -1.170 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.140 9.412 -1.870 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.102 9.184 -0.546 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 0.781 9.618 -2.156 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.522 8.021 -1.639 1.00 15.00 H new ATOM 506 N PRO A 460 -0.109 3.444 -4.417 1.00 15.00 N ATOM 507 CA PRO A 460 -1.425 3.055 -4.954 1.00 15.00 C ATOM 508 C PRO A 460 -2.207 4.227 -5.534 1.00 15.00 C ATOM 509 O PRO A 460 -2.040 5.374 -5.116 1.00 15.00 O ATOM 510 CB PRO A 460 -2.161 2.492 -3.735 1.00 15.00 C ATOM 511 CG PRO A 460 -1.095 2.172 -2.749 1.00 15.00 C ATOM 512 CD PRO A 460 -0.019 3.190 -2.973 1.00 15.00 C ATOM 0 HA PRO A 460 -1.318 2.351 -5.779 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.866 3.218 -3.331 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.734 1.603 -3.997 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.476 2.223 -1.729 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.715 1.161 -2.897 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -0.191 4.096 -2.391 1.00 15.00 H new ATOM 0 HD3 PRO A 460 0.963 2.811 -2.689 1.00 15.00 H new ATOM 520 N GLN A 461 -3.105 3.913 -6.458 1.00 15.00 N ATOM 521 CA GLN A 461 -3.891 4.921 -7.160 1.00 15.00 C ATOM 522 C GLN A 461 -4.820 5.665 -6.207 1.00 15.00 C ATOM 523 O GLN A 461 -5.107 6.845 -6.393 1.00 15.00 O ATOM 524 CB GLN A 461 -4.723 4.256 -8.251 1.00 15.00 C ATOM 525 CG GLN A 461 -5.230 5.210 -9.325 1.00 15.00 C ATOM 526 CD GLN A 461 -4.124 5.778 -10.196 1.00 15.00 C ATOM 527 OE1 GLN A 461 -2.991 5.971 -9.753 1.00 15.00 O ATOM 528 NE2 GLN A 461 -4.446 6.043 -11.453 1.00 15.00 N ATOM 0 H GLN A 461 -3.310 2.955 -6.742 1.00 15.00 H new ATOM 0 HA GLN A 461 -3.199 5.639 -7.599 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -4.123 3.479 -8.726 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -5.577 3.761 -7.789 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -5.947 4.686 -9.957 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -5.765 6.031 -8.848 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -5.395 5.870 -11.784 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -3.745 6.420 -12.090 1.00 15.00 H new ATOM 537 N GLU A 462 -5.311 4.953 -5.208 1.00 15.00 N ATOM 538 CA GLU A 462 -6.228 5.538 -4.229 1.00 15.00 C ATOM 539 C GLU A 462 -5.476 6.059 -3.006 1.00 15.00 C ATOM 540 O GLU A 462 -6.080 6.560 -2.052 1.00 15.00 O ATOM 541 CB GLU A 462 -7.309 4.516 -3.832 1.00 15.00 C ATOM 542 CG GLU A 462 -6.781 3.161 -3.370 1.00 15.00 C ATOM 543 CD GLU A 462 -6.369 3.135 -1.909 1.00 15.00 C ATOM 544 OE1 GLU A 462 -7.258 2.988 -1.039 1.00 15.00 O ATOM 545 OE2 GLU A 462 -5.162 3.245 -1.632 1.00 15.00 O ATOM 0 H GLU A 462 -5.094 3.969 -5.048 1.00 15.00 H new ATOM 0 HA GLU A 462 -6.722 6.393 -4.690 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -7.915 4.944 -3.033 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -7.970 4.359 -4.685 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -7.549 2.406 -3.536 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -5.925 2.885 -3.985 1.00 15.00 H new ATOM 552 N LEU A 463 -4.155 5.969 -3.061 1.00 15.00 N ATOM 553 CA LEU A 463 -3.302 6.412 -1.965 1.00 15.00 C ATOM 554 C LEU A 463 -2.196 7.319 -2.506 1.00 15.00 C ATOM 555 O LEU A 463 -1.172 7.532 -1.853 1.00 15.00 O ATOM 556 CB LEU A 463 -2.699 5.192 -1.260 1.00 15.00 C ATOM 557 CG LEU A 463 -2.013 5.470 0.081 1.00 15.00 C ATOM 558 CD1 LEU A 463 -3.012 6.008 1.094 1.00 15.00 C ATOM 559 CD2 LEU A 463 -1.349 4.208 0.610 1.00 15.00 C ATOM 0 H LEU A 463 -3.646 5.590 -3.860 1.00 15.00 H new ATOM 0 HA LEU A 463 -3.894 6.977 -1.245 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -3.491 4.461 -1.097 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -1.973 4.731 -1.930 1.00 15.00 H new ATOM 0 HG LEU A 463 -1.244 6.226 -0.078 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -2.504 6.199 2.040 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -3.445 6.936 0.721 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -3.804 5.275 1.249 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -0.866 4.423 1.563 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -2.102 3.433 0.751 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -0.602 3.863 -0.105 1.00 15.00 H new