USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=14 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= -2.02 K(o=-1.3,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot 169:sc= 0.7 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= 0.193 USER MOD Set 2.2: A 450 ASN : amide:sc= 0.21 X(o=0.4,f=0.21) USER MOD Set 3.1: A 447 TYR OH : rot 163:sc= 0.192 USER MOD Set 3.2: A 459 LYS NZ :NH3+ -109:sc= 1.29 (180deg=0.148) USER MOD Set 4.1: A 439 LYS NZ :NH3+ -173:sc= 1 (180deg=0) USER MOD Set 4.2: A 445 THR OG1 : rot 180:sc= 0.902 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 72:sc= 1.17 USER MOD Single : A 444 LYS NZ :NH3+ 179:sc= 1.16 (180deg=1.15) USER MOD Single : A 446 TYR OH : rot 89:sc= 0.00956 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 39:sc= 0.155 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.233 USER MOD Single : A 461 GLN :FLIP amide:sc= 0 F(o=-0.89,f=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -8.835 -0.186 0.829 1.00 15.00 N ATOM 72 CA GLU A 434 -8.414 -1.073 -0.253 1.00 15.00 C ATOM 73 C GLU A 434 -6.920 -1.381 -0.173 1.00 15.00 C ATOM 74 O GLU A 434 -6.479 -2.467 -0.566 1.00 15.00 O ATOM 75 CB GLU A 434 -8.762 -0.449 -1.610 1.00 15.00 C ATOM 76 CG GLU A 434 -8.163 -1.152 -2.798 1.00 15.00 C ATOM 77 CD GLU A 434 -8.591 -0.545 -4.114 1.00 15.00 C ATOM 78 OE1 GLU A 434 -9.742 -0.796 -4.531 1.00 15.00 O ATOM 79 OE2 GLU A 434 -7.774 0.160 -4.746 1.00 15.00 O ATOM 0 HA GLU A 434 -8.951 -2.015 -0.146 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -9.846 -0.436 -1.721 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -8.429 0.589 -1.613 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.076 -1.119 -2.724 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.452 -2.203 -2.777 1.00 15.00 H new ATOM 86 N TRP A 435 -6.147 -0.439 0.352 1.00 15.00 N ATOM 87 CA TRP A 435 -4.730 -0.677 0.571 1.00 15.00 C ATOM 88 C TRP A 435 -4.336 -0.401 1.996 1.00 15.00 C ATOM 89 O TRP A 435 -4.909 0.450 2.677 1.00 15.00 O ATOM 90 CB TRP A 435 -3.827 0.151 -0.318 1.00 15.00 C ATOM 91 CG TRP A 435 -4.079 -0.034 -1.782 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.109 0.492 -2.502 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.284 -0.787 -2.705 1.00 15.00 C ATOM 94 NE1 TRP A 435 -5.022 0.093 -3.812 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.905 -0.690 -3.965 1.00 15.00 C ATOM 96 CE3 TRP A 435 -2.114 -1.539 -2.586 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -3.389 -1.317 -5.100 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -1.603 -2.160 -3.710 1.00 15.00 C ATOM 99 CH2 TRP A 435 -2.240 -2.047 -4.952 1.00 15.00 C ATOM 0 H TRP A 435 -6.474 0.486 0.631 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.593 -1.730 0.324 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.955 1.204 -0.068 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.789 -0.104 -0.103 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.882 1.130 -2.100 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.680 0.338 -4.552 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.617 -1.634 -1.632 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.878 -1.230 -6.059 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.697 -2.742 -3.629 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.816 -2.546 -5.811 1.00 15.00 H new ATOM 110 N THR A 436 -3.334 -1.124 2.412 1.00 15.00 N ATOM 111 CA THR A 436 -2.800 -1.034 3.741 1.00 15.00 C ATOM 112 C THR A 436 -1.275 -1.022 3.670 1.00 15.00 C ATOM 113 O THR A 436 -0.691 -1.790 2.910 1.00 15.00 O ATOM 114 CB THR A 436 -3.270 -2.258 4.507 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.705 -2.302 4.518 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.734 -2.281 5.931 1.00 15.00 C ATOM 0 H THR A 436 -2.856 -1.807 1.824 1.00 15.00 H new ATOM 0 HA THR A 436 -3.136 -0.123 4.236 1.00 15.00 H new ATOM 0 HB THR A 436 -2.879 -3.139 3.998 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.004 -3.094 5.012 1.00 15.00 H new ATOM 0 HG21 THR A 436 -3.095 -3.174 6.441 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.644 -2.291 5.909 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.078 -1.394 6.464 1.00 15.00 H new ATOM 124 N GLU A 437 -0.629 -0.153 4.429 1.00 15.00 N ATOM 125 CA GLU A 437 0.821 -0.057 4.376 1.00 15.00 C ATOM 126 C GLU A 437 1.465 -0.506 5.687 1.00 15.00 C ATOM 127 O GLU A 437 1.006 -0.168 6.781 1.00 15.00 O ATOM 128 CB GLU A 437 1.269 1.366 4.016 1.00 15.00 C ATOM 129 CG GLU A 437 0.908 2.426 5.040 1.00 15.00 C ATOM 130 CD GLU A 437 -0.569 2.779 5.059 1.00 15.00 C ATOM 131 OE1 GLU A 437 -1.343 2.087 5.754 1.00 15.00 O ATOM 132 OE2 GLU A 437 -0.957 3.756 4.386 1.00 15.00 O ATOM 0 H GLU A 437 -1.078 0.489 5.082 1.00 15.00 H new ATOM 0 HA GLU A 437 1.159 -0.733 3.590 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.350 1.367 3.878 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.826 1.640 3.059 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.202 2.077 6.030 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.485 3.328 4.835 1.00 15.00 H new ATOM 139 N TYR A 438 2.549 -1.257 5.550 1.00 15.00 N ATOM 140 CA TYR A 438 3.324 -1.757 6.686 1.00 15.00 C ATOM 141 C TYR A 438 4.798 -1.434 6.474 1.00 15.00 C ATOM 142 O TYR A 438 5.306 -1.590 5.363 1.00 15.00 O ATOM 143 CB TYR A 438 3.182 -3.278 6.820 1.00 15.00 C ATOM 144 CG TYR A 438 1.773 -3.777 7.048 1.00 15.00 C ATOM 145 CD1 TYR A 438 1.200 -3.748 8.314 1.00 15.00 C ATOM 146 CD2 TYR A 438 1.027 -4.302 6.001 1.00 15.00 C ATOM 147 CE1 TYR A 438 -0.078 -4.227 8.528 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.253 -4.779 6.208 1.00 15.00 C ATOM 149 CZ TYR A 438 -0.800 -4.740 7.472 1.00 15.00 C ATOM 150 OH TYR A 438 -2.074 -5.218 7.685 1.00 15.00 O ATOM 0 H TYR A 438 2.921 -1.540 4.643 1.00 15.00 H new ATOM 0 HA TYR A 438 2.947 -1.279 7.590 1.00 15.00 H new ATOM 0 HB2 TYR A 438 3.573 -3.744 5.916 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.807 -3.613 7.648 1.00 15.00 H new ATOM 0 HD1 TYR A 438 1.762 -3.345 9.143 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.454 -4.338 5.010 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -0.509 -4.200 9.518 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.822 -5.181 5.383 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.447 -5.544 6.839 1.00 15.00 H new ATOM 160 N LYS A 439 5.491 -1.001 7.522 1.00 15.00 N ATOM 161 CA LYS A 439 6.921 -0.725 7.410 1.00 15.00 C ATOM 162 C LYS A 439 7.712 -1.987 7.767 1.00 15.00 C ATOM 163 O LYS A 439 7.599 -2.519 8.874 1.00 15.00 O ATOM 164 CB LYS A 439 7.332 0.466 8.303 1.00 15.00 C ATOM 165 CG LYS A 439 8.706 1.070 7.967 1.00 15.00 C ATOM 166 CD LYS A 439 8.674 2.034 6.765 1.00 15.00 C ATOM 167 CE LYS A 439 7.950 3.333 7.076 1.00 15.00 C ATOM 168 NZ LYS A 439 7.837 4.213 5.883 1.00 15.00 N ATOM 0 H LYS A 439 5.094 -0.835 8.447 1.00 15.00 H new ATOM 0 HA LYS A 439 7.148 -0.445 6.381 1.00 15.00 H new ATOM 0 HB2 LYS A 439 6.575 1.246 8.218 1.00 15.00 H new ATOM 0 HB3 LYS A 439 7.337 0.139 9.343 1.00 15.00 H new ATOM 0 HG2 LYS A 439 9.084 1.602 8.840 1.00 15.00 H new ATOM 0 HG3 LYS A 439 9.408 0.263 7.757 1.00 15.00 H new ATOM 0 HD2 LYS A 439 9.695 2.257 6.456 1.00 15.00 H new ATOM 0 HD3 LYS A 439 8.186 1.543 5.923 1.00 15.00 H new ATOM 0 HE2 LYS A 439 6.953 3.109 7.456 1.00 15.00 H new ATOM 0 HE3 LYS A 439 8.481 3.863 7.867 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 7.444 5.133 6.166 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 8.779 4.353 5.464 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 7.209 3.769 5.183 1.00 15.00 H new ATOM 182 N THR A 440 8.512 -2.450 6.821 1.00 15.00 N ATOM 183 CA THR A 440 9.277 -3.678 6.957 1.00 15.00 C ATOM 184 C THR A 440 10.638 -3.391 7.570 1.00 15.00 C ATOM 185 O THR A 440 11.137 -2.279 7.457 1.00 15.00 O ATOM 186 CB THR A 440 9.446 -4.387 5.598 1.00 15.00 C ATOM 187 OG1 THR A 440 9.535 -3.424 4.543 1.00 15.00 O ATOM 188 CG2 THR A 440 8.285 -5.330 5.333 1.00 15.00 C ATOM 0 H THR A 440 8.650 -1.978 5.927 1.00 15.00 H new ATOM 0 HA THR A 440 8.723 -4.343 7.619 1.00 15.00 H new ATOM 0 HB THR A 440 10.368 -4.968 5.632 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.403 -2.971 4.586 1.00 15.00 H new ATOM 0 HG21 THR A 440 8.426 -5.819 4.369 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.242 -6.084 6.119 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.353 -4.765 5.321 1.00 15.00 H new ATOM 196 N ALA A 441 11.176 -4.377 8.291 1.00 15.00 N ATOM 197 CA ALA A 441 12.448 -4.255 9.017 1.00 15.00 C ATOM 198 C ALA A 441 13.577 -3.590 8.211 1.00 15.00 C ATOM 199 O ALA A 441 14.535 -3.089 8.798 1.00 15.00 O ATOM 200 CB ALA A 441 12.895 -5.626 9.498 1.00 15.00 C ATOM 0 H ALA A 441 10.739 -5.293 8.390 1.00 15.00 H new ATOM 0 HA ALA A 441 12.253 -3.591 9.859 1.00 15.00 H new ATOM 0 HB1 ALA A 441 13.838 -5.533 10.036 1.00 15.00 H new ATOM 0 HB2 ALA A 441 12.138 -6.043 10.162 1.00 15.00 H new ATOM 0 HB3 ALA A 441 13.030 -6.286 8.641 1.00 15.00 H new ATOM 206 N ASP A 442 13.468 -3.569 6.881 1.00 15.00 N ATOM 207 CA ASP A 442 14.463 -2.889 6.043 1.00 15.00 C ATOM 208 C ASP A 442 14.297 -1.370 6.158 1.00 15.00 C ATOM 209 O ASP A 442 15.075 -0.592 5.607 1.00 15.00 O ATOM 210 CB ASP A 442 14.329 -3.319 4.581 1.00 15.00 C ATOM 211 CG ASP A 442 13.176 -2.637 3.880 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.018 -3.000 4.147 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.432 -1.729 3.062 1.00 15.00 O ATOM 0 H ASP A 442 12.708 -4.010 6.363 1.00 15.00 H new ATOM 0 HA ASP A 442 15.456 -3.170 6.395 1.00 15.00 H new ATOM 0 HB2 ASP A 442 15.256 -3.093 4.053 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.190 -4.399 4.535 1.00 15.00 H new ATOM 218 N GLY A 443 13.276 -0.972 6.899 1.00 15.00 N ATOM 219 CA GLY A 443 13.047 0.416 7.212 1.00 15.00 C ATOM 220 C GLY A 443 12.168 1.154 6.217 1.00 15.00 C ATOM 221 O GLY A 443 12.295 2.373 6.087 1.00 15.00 O ATOM 0 H GLY A 443 12.586 -1.608 7.298 1.00 15.00 H new ATOM 0 HA2 GLY A 443 12.589 0.481 8.199 1.00 15.00 H new ATOM 0 HA3 GLY A 443 14.009 0.924 7.273 1.00 15.00 H new ATOM 225 N LYS A 444 11.257 0.458 5.517 1.00 15.00 N ATOM 226 CA LYS A 444 10.272 1.183 4.705 1.00 15.00 C ATOM 227 C LYS A 444 8.943 0.423 4.539 1.00 15.00 C ATOM 228 O LYS A 444 8.827 -0.748 4.864 1.00 15.00 O ATOM 229 CB LYS A 444 10.672 1.403 3.334 1.00 15.00 C ATOM 230 CG LYS A 444 12.164 1.529 3.052 1.00 15.00 C ATOM 231 CD LYS A 444 12.435 1.794 1.579 1.00 15.00 C ATOM 232 CE LYS A 444 11.967 0.648 0.693 1.00 15.00 C ATOM 233 NZ LYS A 444 12.811 -0.566 0.846 1.00 15.00 N ATOM 0 H LYS A 444 11.183 -0.559 5.496 1.00 15.00 H new ATOM 0 HA LYS A 444 10.178 2.113 5.266 1.00 15.00 H new ATOM 0 HB2 LYS A 444 10.284 0.580 2.733 1.00 15.00 H new ATOM 0 HB3 LYS A 444 10.184 2.312 2.982 1.00 15.00 H new ATOM 0 HG2 LYS A 444 12.581 2.339 3.651 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.671 0.614 3.357 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.931 2.713 1.278 1.00 15.00 H new ATOM 0 HD3 LYS A 444 13.503 1.953 1.431 1.00 15.00 H new ATOM 0 HE2 LYS A 444 10.934 0.402 0.937 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.981 0.968 -0.349 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.443 -1.324 0.236 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.790 -0.345 0.572 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 12.792 -0.880 1.837 1.00 15.00 H new ATOM 247 N THR A 445 7.956 1.146 3.993 1.00 15.00 N ATOM 248 CA THR A 445 6.584 0.668 3.882 1.00 15.00 C ATOM 249 C THR A 445 6.263 0.142 2.496 1.00 15.00 C ATOM 250 O THR A 445 6.738 0.670 1.491 1.00 15.00 O ATOM 251 CB THR A 445 5.577 1.790 4.199 1.00 15.00 C ATOM 252 OG1 THR A 445 6.143 3.061 3.857 1.00 15.00 O ATOM 253 CG2 THR A 445 5.169 1.789 5.661 1.00 15.00 C ATOM 0 H THR A 445 8.095 2.083 3.616 1.00 15.00 H new ATOM 0 HA THR A 445 6.497 -0.143 4.605 1.00 15.00 H new ATOM 0 HB THR A 445 4.682 1.609 3.604 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.498 3.771 4.059 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.458 2.596 5.841 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.705 0.834 5.909 1.00 15.00 H new ATOM 0 HG23 THR A 445 6.051 1.936 6.285 1.00 15.00 H new ATOM 261 N TYR A 446 5.427 -0.877 2.465 1.00 15.00 N ATOM 262 CA TYR A 446 4.940 -1.448 1.222 1.00 15.00 C ATOM 263 C TYR A 446 3.412 -1.444 1.244 1.00 15.00 C ATOM 264 O TYR A 446 2.804 -1.615 2.305 1.00 15.00 O ATOM 265 CB TYR A 446 5.483 -2.874 1.039 1.00 15.00 C ATOM 266 CG TYR A 446 4.916 -3.897 2.009 1.00 15.00 C ATOM 267 CD1 TYR A 446 5.441 -4.039 3.288 1.00 15.00 C ATOM 268 CD2 TYR A 446 3.857 -4.722 1.642 1.00 15.00 C ATOM 269 CE1 TYR A 446 4.930 -4.972 4.171 1.00 15.00 C ATOM 270 CE2 TYR A 446 3.340 -5.657 2.522 1.00 15.00 C ATOM 271 CZ TYR A 446 3.880 -5.778 3.785 1.00 15.00 C ATOM 272 OH TYR A 446 3.371 -6.708 4.668 1.00 15.00 O ATOM 0 H TYR A 446 5.065 -1.334 3.302 1.00 15.00 H new ATOM 0 HA TYR A 446 5.289 -0.851 0.379 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.271 -3.201 0.021 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.567 -2.852 1.147 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.262 -3.410 3.597 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.431 -4.631 0.654 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.352 -5.069 5.160 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.518 -6.289 2.221 1.00 15.00 H new ATOM 0 HH TYR A 446 2.661 -6.296 5.203 1.00 15.00 H new ATOM 282 N TYR A 447 2.796 -1.255 0.087 1.00 15.00 N ATOM 283 CA TYR A 447 1.346 -1.174 0.004 1.00 15.00 C ATOM 284 C TYR A 447 0.736 -2.512 -0.395 1.00 15.00 C ATOM 285 O TYR A 447 1.096 -3.107 -1.411 1.00 15.00 O ATOM 286 CB TYR A 447 0.919 -0.070 -0.964 1.00 15.00 C ATOM 287 CG TYR A 447 1.134 1.316 -0.404 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.434 1.736 0.718 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.032 2.200 -0.988 1.00 15.00 C ATOM 290 CE1 TYR A 447 0.621 2.997 1.247 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.222 3.468 -0.467 1.00 15.00 C ATOM 292 CZ TYR A 447 1.515 3.860 0.654 1.00 15.00 C ATOM 293 OH TYR A 447 1.689 5.124 1.172 1.00 15.00 O ATOM 0 H TYR A 447 3.277 -1.155 -0.807 1.00 15.00 H new ATOM 0 HA TYR A 447 0.970 -0.923 0.996 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.479 -0.172 -1.894 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.135 -0.197 -1.211 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.270 1.064 1.186 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.590 1.894 -1.861 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.069 3.305 2.122 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.919 4.148 -0.934 1.00 15.00 H new ATOM 0 HH TYR A 447 2.525 5.505 0.830 1.00 15.00 H new ATOM 303 N TYR A 448 -0.193 -2.966 0.427 1.00 15.00 N ATOM 304 CA TYR A 448 -0.858 -4.242 0.244 1.00 15.00 C ATOM 305 C TYR A 448 -2.332 -4.024 -0.072 1.00 15.00 C ATOM 306 O TYR A 448 -3.053 -3.394 0.697 1.00 15.00 O ATOM 307 CB TYR A 448 -0.683 -5.059 1.525 1.00 15.00 C ATOM 308 CG TYR A 448 -1.380 -6.401 1.558 1.00 15.00 C ATOM 309 CD1 TYR A 448 -0.755 -7.537 1.064 1.00 15.00 C ATOM 310 CD2 TYR A 448 -2.644 -6.537 2.120 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.370 -8.771 1.124 1.00 15.00 C ATOM 312 CE2 TYR A 448 -3.262 -7.769 2.191 1.00 15.00 C ATOM 313 CZ TYR A 448 -2.621 -8.881 1.691 1.00 15.00 C ATOM 314 OH TYR A 448 -3.227 -10.113 1.774 1.00 15.00 O ATOM 0 H TYR A 448 -0.510 -2.453 1.249 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.420 -4.784 -0.594 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.383 -5.222 1.685 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.044 -4.464 2.364 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.229 -7.454 0.626 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.150 -5.665 2.507 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -0.874 -9.645 0.729 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.242 -7.861 2.636 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.104 -10.018 2.201 1.00 15.00 H new ATOM 324 N ASN A 449 -2.758 -4.529 -1.213 1.00 15.00 N ATOM 325 CA ASN A 449 -4.146 -4.401 -1.646 1.00 15.00 C ATOM 326 C ASN A 449 -4.959 -5.587 -1.163 1.00 15.00 C ATOM 327 O ASN A 449 -4.608 -6.731 -1.436 1.00 15.00 O ATOM 328 CB ASN A 449 -4.230 -4.300 -3.171 1.00 15.00 C ATOM 329 CG ASN A 449 -5.661 -4.280 -3.671 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.246 -5.323 -3.952 1.00 15.00 O ATOM 331 ND2 ASN A 449 -6.251 -3.100 -3.750 1.00 15.00 N ATOM 0 H ASN A 449 -2.161 -5.037 -1.866 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.555 -3.488 -1.213 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.720 -3.395 -3.501 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.704 -5.143 -3.618 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -7.223 -3.035 -4.052 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.734 -2.254 -3.509 1.00 15.00 H new ATOM 338 N ASN A 450 -6.063 -5.307 -0.483 1.00 15.00 N ATOM 339 CA ASN A 450 -6.847 -6.347 0.180 1.00 15.00 C ATOM 340 C ASN A 450 -7.819 -7.045 -0.774 1.00 15.00 C ATOM 341 O ASN A 450 -8.482 -8.005 -0.389 1.00 15.00 O ATOM 342 CB ASN A 450 -7.618 -5.765 1.371 1.00 15.00 C ATOM 343 CG ASN A 450 -6.701 -5.243 2.462 1.00 15.00 C ATOM 344 OD1 ASN A 450 -6.260 -5.997 3.327 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.426 -3.943 2.442 1.00 15.00 N ATOM 0 H ASN A 450 -6.439 -4.365 -0.374 1.00 15.00 H new ATOM 0 HA ASN A 450 -6.138 -7.095 0.534 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -8.260 -4.956 1.023 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -8.271 -6.533 1.787 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.829 -3.537 3.162 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.812 -3.351 1.706 1.00 15.00 H new ATOM 352 N ARG A 451 -7.909 -6.576 -2.013 1.00 15.00 N ATOM 353 CA ARG A 451 -8.783 -7.220 -2.996 1.00 15.00 C ATOM 354 C ARG A 451 -8.094 -8.456 -3.550 1.00 15.00 C ATOM 355 O ARG A 451 -8.610 -9.572 -3.473 1.00 15.00 O ATOM 356 CB ARG A 451 -9.105 -6.293 -4.174 1.00 15.00 C ATOM 357 CG ARG A 451 -9.525 -4.886 -3.790 1.00 15.00 C ATOM 358 CD ARG A 451 -9.685 -4.019 -5.031 1.00 15.00 C ATOM 359 NE ARG A 451 -8.492 -4.066 -5.885 1.00 15.00 N ATOM 360 CZ ARG A 451 -8.177 -3.134 -6.788 1.00 15.00 C ATOM 361 NH1 ARG A 451 -8.928 -2.052 -6.932 1.00 15.00 N ATOM 362 NH2 ARG A 451 -7.096 -3.282 -7.542 1.00 15.00 N ATOM 0 H ARG A 451 -7.398 -5.765 -2.361 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.712 -7.475 -2.486 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -8.227 -6.231 -4.818 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.902 -6.745 -4.765 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -10.465 -4.919 -3.239 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -8.781 -4.447 -3.126 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.553 -4.354 -5.599 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.878 -2.989 -4.732 1.00 15.00 H new ATOM 0 HE ARG A 451 -7.863 -4.862 -5.782 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -9.756 -1.925 -6.350 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -8.678 -1.346 -7.625 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -6.506 -4.107 -7.432 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -6.854 -2.571 -8.232 1.00 15.00 H new ATOM 376 N THR A 452 -6.918 -8.227 -4.109 1.00 15.00 N ATOM 377 CA THR A 452 -6.149 -9.262 -4.774 1.00 15.00 C ATOM 378 C THR A 452 -5.058 -9.812 -3.861 1.00 15.00 C ATOM 379 O THR A 452 -4.399 -10.801 -4.188 1.00 15.00 O ATOM 380 CB THR A 452 -5.507 -8.677 -6.040 1.00 15.00 C ATOM 381 OG1 THR A 452 -4.908 -7.418 -5.714 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.544 -8.475 -7.133 1.00 15.00 C ATOM 0 H THR A 452 -6.468 -7.312 -4.114 1.00 15.00 H new ATOM 0 HA THR A 452 -6.821 -10.080 -5.033 1.00 15.00 H new ATOM 0 HB THR A 452 -4.754 -9.374 -6.408 1.00 15.00 H new ATOM 0 HG1 THR A 452 -4.350 -7.118 -6.462 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.063 -8.060 -8.019 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.000 -9.433 -7.383 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.313 -7.787 -6.782 1.00 15.00 H new ATOM 390 N GLU A 453 -4.883 -9.149 -2.717 1.00 15.00 N ATOM 391 CA GLU A 453 -3.855 -9.502 -1.741 1.00 15.00 C ATOM 392 C GLU A 453 -2.462 -9.309 -2.336 1.00 15.00 C ATOM 393 O GLU A 453 -1.537 -10.068 -2.052 1.00 15.00 O ATOM 394 CB GLU A 453 -4.048 -10.935 -1.235 1.00 15.00 C ATOM 395 CG GLU A 453 -5.358 -11.131 -0.484 1.00 15.00 C ATOM 396 CD GLU A 453 -5.456 -12.485 0.187 1.00 15.00 C ATOM 397 OE1 GLU A 453 -5.867 -13.456 -0.482 1.00 15.00 O ATOM 398 OE2 GLU A 453 -5.129 -12.583 1.389 1.00 15.00 O ATOM 0 H GLU A 453 -5.453 -8.349 -2.442 1.00 15.00 H new ATOM 0 HA GLU A 453 -3.952 -8.834 -0.885 1.00 15.00 H new ATOM 0 HB2 GLU A 453 -4.015 -11.621 -2.082 1.00 15.00 H new ATOM 0 HB3 GLU A 453 -3.217 -11.198 -0.580 1.00 15.00 H new ATOM 0 HG2 GLU A 453 -5.459 -10.350 0.269 1.00 15.00 H new ATOM 0 HG3 GLU A 453 -6.190 -11.014 -1.178 1.00 15.00 H new ATOM 405 N GLU A 454 -2.310 -8.241 -3.115 1.00 15.00 N ATOM 406 CA GLU A 454 -1.050 -7.962 -3.795 1.00 15.00 C ATOM 407 C GLU A 454 -0.223 -6.953 -3.008 1.00 15.00 C ATOM 408 O GLU A 454 -0.743 -5.954 -2.517 1.00 15.00 O ATOM 409 CB GLU A 454 -1.299 -7.448 -5.219 1.00 15.00 C ATOM 410 CG GLU A 454 -2.110 -6.166 -5.295 1.00 15.00 C ATOM 411 CD GLU A 454 -2.359 -5.733 -6.723 1.00 15.00 C ATOM 412 OE1 GLU A 454 -3.253 -6.305 -7.374 1.00 15.00 O ATOM 413 OE2 GLU A 454 -1.645 -4.833 -7.208 1.00 15.00 O ATOM 0 H GLU A 454 -3.044 -7.555 -3.290 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.490 -8.895 -3.858 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.337 -7.284 -5.705 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -1.815 -8.223 -5.786 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -3.065 -6.311 -4.789 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -1.584 -5.373 -4.763 1.00 15.00 H new ATOM 420 N SER A 455 1.063 -7.226 -2.891 1.00 15.00 N ATOM 421 CA SER A 455 1.976 -6.344 -2.187 1.00 15.00 C ATOM 422 C SER A 455 2.923 -5.658 -3.172 1.00 15.00 C ATOM 423 O SER A 455 3.652 -6.325 -3.911 1.00 15.00 O ATOM 424 CB SER A 455 2.763 -7.154 -1.156 1.00 15.00 C ATOM 425 OG SER A 455 3.344 -8.303 -1.753 1.00 15.00 O ATOM 0 H SER A 455 1.503 -8.061 -3.279 1.00 15.00 H new ATOM 0 HA SER A 455 1.407 -5.568 -1.674 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.544 -6.532 -0.718 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.102 -7.456 -0.343 1.00 15.00 H new ATOM 0 HG SER A 455 3.678 -8.074 -2.646 1.00 15.00 H new ATOM 431 N THR A 456 2.905 -4.336 -3.189 1.00 15.00 N ATOM 432 CA THR A 456 3.738 -3.579 -4.107 1.00 15.00 C ATOM 433 C THR A 456 4.328 -2.355 -3.418 1.00 15.00 C ATOM 434 O THR A 456 3.745 -1.817 -2.479 1.00 15.00 O ATOM 435 CB THR A 456 2.952 -3.136 -5.362 1.00 15.00 C ATOM 436 OG1 THR A 456 3.828 -2.481 -6.288 1.00 15.00 O ATOM 437 CG2 THR A 456 1.809 -2.202 -4.992 1.00 15.00 C ATOM 0 H THR A 456 2.322 -3.765 -2.577 1.00 15.00 H new ATOM 0 HA THR A 456 4.545 -4.240 -4.423 1.00 15.00 H new ATOM 0 HB THR A 456 2.533 -4.028 -5.827 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.320 -2.206 -7.080 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.274 -1.907 -5.894 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.125 -2.714 -4.316 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.209 -1.315 -4.500 1.00 15.00 H new ATOM 445 N TRP A 457 5.506 -1.941 -3.862 1.00 15.00 N ATOM 446 CA TRP A 457 6.139 -0.741 -3.335 1.00 15.00 C ATOM 447 C TRP A 457 5.665 0.490 -4.107 1.00 15.00 C ATOM 448 O TRP A 457 6.051 1.623 -3.801 1.00 15.00 O ATOM 449 CB TRP A 457 7.665 -0.867 -3.401 1.00 15.00 C ATOM 450 CG TRP A 457 8.199 -2.016 -2.599 1.00 15.00 C ATOM 451 CD1 TRP A 457 8.405 -3.298 -3.025 1.00 15.00 C ATOM 452 CD2 TRP A 457 8.575 -1.986 -1.221 1.00 15.00 C ATOM 453 NE1 TRP A 457 8.895 -4.062 -1.993 1.00 15.00 N ATOM 454 CE2 TRP A 457 9.010 -3.278 -0.876 1.00 15.00 C ATOM 455 CE3 TRP A 457 8.592 -0.988 -0.247 1.00 15.00 C ATOM 456 CZ2 TRP A 457 9.456 -3.595 0.404 1.00 15.00 C ATOM 457 CZ3 TRP A 457 9.033 -1.306 1.022 1.00 15.00 C ATOM 458 CH2 TRP A 457 9.460 -2.594 1.337 1.00 15.00 C ATOM 0 H TRP A 457 6.043 -2.419 -4.586 1.00 15.00 H new ATOM 0 HA TRP A 457 5.851 -0.625 -2.290 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.968 -0.986 -4.441 1.00 15.00 H new ATOM 0 HB3 TRP A 457 8.115 0.058 -3.042 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.211 -3.658 -4.025 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.134 -5.052 -2.050 1.00 15.00 H new ATOM 0 HE3 TRP A 457 8.266 0.015 -0.481 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.786 -4.593 0.651 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.047 -0.542 1.785 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.802 -2.807 2.339 1.00 15.00 H new ATOM 469 N GLU A 458 4.821 0.254 -5.106 1.00 15.00 N ATOM 470 CA GLU A 458 4.245 1.324 -5.904 1.00 15.00 C ATOM 471 C GLU A 458 3.072 1.954 -5.156 1.00 15.00 C ATOM 472 O GLU A 458 2.352 1.269 -4.428 1.00 15.00 O ATOM 473 CB GLU A 458 3.788 0.773 -7.257 1.00 15.00 C ATOM 474 CG GLU A 458 3.242 1.833 -8.201 1.00 15.00 C ATOM 475 CD GLU A 458 4.232 2.951 -8.448 1.00 15.00 C ATOM 476 OE1 GLU A 458 5.133 2.775 -9.294 1.00 15.00 O ATOM 477 OE2 GLU A 458 4.112 4.012 -7.796 1.00 15.00 O ATOM 0 H GLU A 458 4.520 -0.681 -5.382 1.00 15.00 H new ATOM 0 HA GLU A 458 4.999 2.092 -6.078 1.00 15.00 H new ATOM 0 HB2 GLU A 458 4.628 0.271 -7.737 1.00 15.00 H new ATOM 0 HB3 GLU A 458 3.019 0.018 -7.090 1.00 15.00 H new ATOM 0 HG2 GLU A 458 2.978 1.368 -9.151 1.00 15.00 H new ATOM 0 HG3 GLU A 458 2.325 2.249 -7.784 1.00 15.00 H new ATOM 484 N LYS A 459 2.872 3.249 -5.350 1.00 15.00 N ATOM 485 CA LYS A 459 1.841 3.978 -4.628 1.00 15.00 C ATOM 486 C LYS A 459 0.510 3.935 -5.379 1.00 15.00 C ATOM 487 O LYS A 459 0.397 4.440 -6.500 1.00 15.00 O ATOM 488 CB LYS A 459 2.291 5.419 -4.393 1.00 15.00 C ATOM 489 CG LYS A 459 1.258 6.288 -3.694 1.00 15.00 C ATOM 490 CD LYS A 459 1.851 7.624 -3.278 1.00 15.00 C ATOM 491 CE LYS A 459 2.355 7.586 -1.843 1.00 15.00 C ATOM 492 NZ LYS A 459 1.230 7.544 -0.864 1.00 15.00 N ATOM 0 H LYS A 459 3.412 3.817 -6.003 1.00 15.00 H new ATOM 0 HA LYS A 459 1.687 3.498 -3.661 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.204 5.410 -3.798 1.00 15.00 H new ATOM 0 HB3 LYS A 459 2.540 5.871 -5.353 1.00 15.00 H new ATOM 0 HG2 LYS A 459 0.410 6.455 -4.359 1.00 15.00 H new ATOM 0 HG3 LYS A 459 0.876 5.768 -2.815 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.672 7.883 -3.947 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.098 8.405 -3.380 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.991 6.712 -1.704 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.972 8.464 -1.651 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.168 8.456 -0.368 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 0.338 7.362 -1.367 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 1.399 6.785 -0.174 1.00 15.00 H new ATOM 506 N PRO A 460 -0.499 3.294 -4.765 1.00 15.00 N ATOM 507 CA PRO A 460 -1.858 3.181 -5.314 1.00 15.00 C ATOM 508 C PRO A 460 -2.476 4.526 -5.676 1.00 15.00 C ATOM 509 O PRO A 460 -2.216 5.542 -5.029 1.00 15.00 O ATOM 510 CB PRO A 460 -2.665 2.554 -4.166 1.00 15.00 C ATOM 511 CG PRO A 460 -1.783 2.618 -2.966 1.00 15.00 C ATOM 512 CD PRO A 460 -0.383 2.596 -3.483 1.00 15.00 C ATOM 0 HA PRO A 460 -1.852 2.603 -6.238 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.594 3.099 -3.998 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.937 1.524 -4.397 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.972 3.524 -2.391 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.967 1.774 -2.301 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.306 3.103 -2.807 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -0.014 1.578 -3.609 1.00 15.00 H new ATOM 520 N GLN A 461 -3.335 4.508 -6.688 1.00 15.00 N ATOM 521 CA GLN A 461 -4.075 5.694 -7.100 1.00 15.00 C ATOM 522 C GLN A 461 -4.993 6.160 -5.979 1.00 15.00 C ATOM 523 O GLN A 461 -5.271 7.351 -5.829 1.00 15.00 O ATOM 524 CB GLN A 461 -4.914 5.379 -8.331 1.00 15.00 C ATOM 525 CG GLN A 461 -5.491 6.606 -9.013 1.00 15.00 C ATOM 526 CD GLN A 461 -6.405 6.260 -10.167 1.00 15.00 C ATOM 527 OE1 GLN A 461 -6.138 5.148 -10.828 1.00 15.00 O flip ATOM 528 NE2 GLN A 461 -7.349 6.990 -10.462 1.00 15.00 N flip ATOM 0 H GLN A 461 -3.537 3.676 -7.243 1.00 15.00 H new ATOM 0 HA GLN A 461 -3.361 6.484 -7.333 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -4.300 4.833 -9.047 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -5.731 4.718 -8.042 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -6.044 7.196 -8.282 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -4.675 7.231 -9.376 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -7.522 7.841 -9.927 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -7.959 6.745 -11.242 1.00 15.00 H new ATOM 537 N GLU A 462 -5.501 5.191 -5.235 1.00 15.00 N ATOM 538 CA GLU A 462 -6.365 5.461 -4.095 1.00 15.00 C ATOM 539 C GLU A 462 -5.649 6.274 -3.018 1.00 15.00 C ATOM 540 O GLU A 462 -6.231 7.191 -2.429 1.00 15.00 O ATOM 541 CB GLU A 462 -6.890 4.150 -3.491 1.00 15.00 C ATOM 542 CG GLU A 462 -7.386 4.305 -2.064 1.00 15.00 C ATOM 543 CD GLU A 462 -8.071 3.070 -1.527 1.00 15.00 C ATOM 544 OE1 GLU A 462 -9.270 2.876 -1.824 1.00 15.00 O ATOM 545 OE2 GLU A 462 -7.427 2.315 -0.770 1.00 15.00 O ATOM 0 H GLU A 462 -5.328 4.200 -5.402 1.00 15.00 H new ATOM 0 HA GLU A 462 -7.204 6.051 -4.462 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -7.702 3.771 -4.112 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -6.096 3.403 -3.514 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -6.543 4.552 -1.419 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -8.080 5.145 -2.018 1.00 15.00 H new ATOM 552 N LEU A 463 -4.391 5.951 -2.768 1.00 15.00 N ATOM 553 CA LEU A 463 -3.680 6.528 -1.644 1.00 15.00 C ATOM 554 C LEU A 463 -2.351 7.110 -2.095 1.00 15.00 C ATOM 555 O LEU A 463 -1.278 6.618 -1.738 1.00 15.00 O ATOM 556 CB LEU A 463 -3.467 5.476 -0.553 1.00 15.00 C ATOM 557 CG LEU A 463 -2.943 6.008 0.777 1.00 15.00 C ATOM 558 CD1 LEU A 463 -3.979 6.903 1.437 1.00 15.00 C ATOM 559 CD2 LEU A 463 -2.569 4.855 1.690 1.00 15.00 C ATOM 0 H LEU A 463 -3.845 5.295 -3.326 1.00 15.00 H new ATOM 0 HA LEU A 463 -4.283 7.337 -1.230 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -4.414 4.967 -0.373 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -2.768 4.727 -0.926 1.00 15.00 H new ATOM 0 HG LEU A 463 -2.050 6.604 0.589 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -3.589 7.274 2.385 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -4.202 7.745 0.782 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -4.890 6.333 1.618 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -2.196 5.247 2.636 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -3.448 4.237 1.874 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -1.794 4.252 1.216 1.00 15.00 H new