USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 271 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 514 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 516 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.4) USER MOD Single : A 517 TYR OH : rot 176:sc= -1.14! USER MOD Single : A 519 THR OG1 : rot 180:sc= 0 USER MOD Single : A 520 THR OG1 : rot 180:sc= 0 USER MOD Single : A 521 GLN : amide:sc=-0.00255 X(o=-0.0025,f=0) USER MOD Single : A 534 TYR OH : rot 180:sc= 0 USER MOD Single : A 543 TYR OH : rot 180:sc= 0 USER MOD Single : A 548 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 549 HIS : no HD1:sc= -5.11 K(o=-5.1,f=-6.4!) USER MOD Single : A 550 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.02) USER MOD Single : A 551 GLN : amide:sc= -3.72! C(o=-3.7!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.911 -2.344 4.493 1.00 0.00 N ATOM 105 CA ASN A 514 -3.505 -1.736 5.756 1.00 0.00 C ATOM 106 C ASN A 514 -2.979 -0.327 5.533 1.00 0.00 C ATOM 107 O ASN A 514 -3.626 0.656 5.891 1.00 0.00 O ATOM 108 CB ASN A 514 -2.410 -2.573 6.404 1.00 0.00 C ATOM 109 CG ASN A 514 -2.952 -3.558 7.421 1.00 0.00 C ATOM 110 OD1 ASN A 514 -2.700 -3.433 8.620 1.00 0.00 O ATOM 111 ND2 ASN A 514 -3.703 -4.546 6.948 1.00 0.00 N ATOM 0 HA ASN A 514 -4.378 -1.692 6.407 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.868 -3.117 5.630 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.693 -1.912 6.891 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -4.096 -5.238 7.586 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -3.887 -4.612 5.947 1.00 0.00 H new ATOM 118 N LEU A 515 -1.791 -0.257 4.936 1.00 0.00 N ATOM 119 CA LEU A 515 -1.126 1.006 4.637 1.00 0.00 C ATOM 120 C LEU A 515 -1.367 2.048 5.722 1.00 0.00 C ATOM 121 O LEU A 515 -1.723 3.192 5.438 1.00 0.00 O ATOM 122 CB LEU A 515 -1.585 1.509 3.273 1.00 0.00 C ATOM 123 CG LEU A 515 -3.053 1.932 3.189 1.00 0.00 C ATOM 124 CD1 LEU A 515 -3.178 3.449 3.150 1.00 0.00 C ATOM 125 CD2 LEU A 515 -3.718 1.308 1.970 1.00 0.00 C ATOM 0 H LEU A 515 -1.262 -1.079 4.646 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.050 0.832 4.611 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -0.963 2.358 2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -1.408 0.725 2.537 1.00 0.00 H new ATOM 0 HG LEU A 515 -3.563 1.573 4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -4.231 3.726 3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -2.742 3.873 4.054 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -2.651 3.835 2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -4.762 1.619 1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -3.203 1.636 1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -3.666 0.222 2.043 1.00 0.00 H new ATOM 137 N HIS A 516 -1.164 1.638 6.968 1.00 0.00 N ATOM 138 CA HIS A 516 -1.351 2.525 8.107 1.00 0.00 C ATOM 139 C HIS A 516 -0.011 2.969 8.699 1.00 0.00 C ATOM 140 O HIS A 516 0.025 3.825 9.582 1.00 0.00 O ATOM 141 CB HIS A 516 -2.190 1.833 9.184 1.00 0.00 C ATOM 142 CG HIS A 516 -3.657 2.097 9.060 1.00 0.00 C ATOM 143 ND1 HIS A 516 -4.175 3.324 8.701 1.00 0.00 N ATOM 144 CD2 HIS A 516 -4.724 1.283 9.248 1.00 0.00 C ATOM 145 CE1 HIS A 516 -5.494 3.255 8.675 1.00 0.00 C ATOM 146 NE2 HIS A 516 -5.852 2.027 9.002 1.00 0.00 N ATOM 0 H HIS A 516 -0.869 0.693 7.215 1.00 0.00 H new ATOM 0 HA HIS A 516 -1.875 3.413 7.753 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -2.017 0.758 9.133 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.851 2.164 10.166 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -4.693 0.243 9.537 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -6.165 4.065 8.428 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -6.811 1.686 9.062 1.00 0.00 H new ATOM 155 N TYR A 517 1.092 2.392 8.214 1.00 0.00 N ATOM 156 CA TYR A 517 2.412 2.756 8.718 1.00 0.00 C ATOM 157 C TYR A 517 2.768 4.183 8.311 1.00 0.00 C ATOM 158 O TYR A 517 3.572 4.846 8.969 1.00 0.00 O ATOM 159 CB TYR A 517 3.483 1.763 8.224 1.00 0.00 C ATOM 160 CG TYR A 517 3.981 2.013 6.811 1.00 0.00 C ATOM 161 CD1 TYR A 517 4.668 3.179 6.489 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.764 1.082 5.800 1.00 0.00 C ATOM 163 CE1 TYR A 517 5.117 3.412 5.206 1.00 0.00 C ATOM 164 CE2 TYR A 517 4.211 1.310 4.514 1.00 0.00 C ATOM 165 CZ TYR A 517 4.886 2.476 4.222 1.00 0.00 C ATOM 166 OH TYR A 517 5.332 2.707 2.942 1.00 0.00 O ATOM 0 H TYR A 517 1.095 1.681 7.483 1.00 0.00 H new ATOM 0 HA TYR A 517 2.385 2.707 9.807 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.333 1.799 8.905 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.074 0.754 8.277 1.00 0.00 H new ATOM 0 HD1 TYR A 517 4.853 3.915 7.257 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.237 0.166 6.025 1.00 0.00 H new ATOM 0 HE1 TYR A 517 5.647 4.324 4.974 1.00 0.00 H new ATOM 0 HE2 TYR A 517 4.033 0.578 3.740 1.00 0.00 H new ATOM 0 HH TYR A 517 5.146 1.923 2.384 1.00 0.00 H new ATOM 176 N TRP A 518 2.166 4.650 7.220 1.00 0.00 N ATOM 177 CA TRP A 518 2.414 5.984 6.718 1.00 0.00 C ATOM 178 C TRP A 518 1.215 6.878 6.965 1.00 0.00 C ATOM 179 O TRP A 518 0.072 6.491 6.723 1.00 0.00 O ATOM 180 CB TRP A 518 2.741 5.944 5.228 1.00 0.00 C ATOM 181 CG TRP A 518 3.664 7.042 4.801 1.00 0.00 C ATOM 182 CD1 TRP A 518 3.376 8.060 3.944 1.00 0.00 C ATOM 183 CD2 TRP A 518 5.021 7.235 5.214 1.00 0.00 C ATOM 184 NE1 TRP A 518 4.472 8.875 3.793 1.00 0.00 N ATOM 185 CE2 TRP A 518 5.494 8.390 4.563 1.00 0.00 C ATOM 186 CE3 TRP A 518 5.883 6.543 6.070 1.00 0.00 C ATOM 187 CZ2 TRP A 518 6.791 8.867 4.743 1.00 0.00 C ATOM 188 CZ3 TRP A 518 7.168 7.017 6.248 1.00 0.00 C ATOM 189 CH2 TRP A 518 7.612 8.170 5.587 1.00 0.00 C ATOM 0 H TRP A 518 1.498 4.112 6.667 1.00 0.00 H new ATOM 0 HA TRP A 518 3.271 6.395 7.252 1.00 0.00 H new ATOM 0 HB2 TRP A 518 3.194 4.982 4.987 1.00 0.00 H new ATOM 0 HB3 TRP A 518 1.815 6.013 4.657 1.00 0.00 H new ATOM 0 HD1 TRP A 518 2.425 8.206 3.454 1.00 0.00 H new ATOM 0 HE1 TRP A 518 4.517 9.706 3.203 1.00 0.00 H new ATOM 0 HE3 TRP A 518 5.550 5.653 6.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 7.136 9.755 4.234 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 7.842 6.490 6.908 1.00 0.00 H new ATOM 0 HH2 TRP A 518 8.623 8.516 5.747 1.00 0.00 H new ATOM 200 N THR A 519 1.509 8.073 7.454 1.00 0.00 N ATOM 201 CA THR A 519 0.505 9.093 7.768 1.00 0.00 C ATOM 202 C THR A 519 -0.845 8.818 7.105 1.00 0.00 C ATOM 203 O THR A 519 -1.871 8.742 7.783 1.00 0.00 O ATOM 204 CB THR A 519 1.022 10.464 7.338 1.00 0.00 C ATOM 205 OG1 THR A 519 -0.016 11.427 7.369 1.00 0.00 O ATOM 206 CG2 THR A 519 1.615 10.468 5.945 1.00 0.00 C ATOM 0 H THR A 519 2.465 8.372 7.649 1.00 0.00 H new ATOM 0 HA THR A 519 0.342 9.068 8.845 1.00 0.00 H new ATOM 0 HB THR A 519 1.808 10.713 8.051 1.00 0.00 H new ATOM 0 HG1 THR A 519 0.337 12.298 7.092 1.00 0.00 H new ATOM 0 HG21 THR A 519 1.963 11.472 5.701 1.00 0.00 H new ATOM 0 HG22 THR A 519 2.454 9.773 5.905 1.00 0.00 H new ATOM 0 HG23 THR A 519 0.855 10.163 5.225 1.00 0.00 H new ATOM 214 N THR A 520 -0.842 8.661 5.783 1.00 0.00 N ATOM 215 CA THR A 520 -2.075 8.389 5.046 1.00 0.00 C ATOM 216 C THR A 520 -1.823 8.262 3.545 1.00 0.00 C ATOM 217 O THR A 520 -2.308 7.328 2.904 1.00 0.00 O ATOM 218 CB THR A 520 -3.113 9.491 5.308 1.00 0.00 C ATOM 219 OG1 THR A 520 -4.424 9.004 5.086 1.00 0.00 O ATOM 220 CG2 THR A 520 -2.932 10.722 4.440 1.00 0.00 C ATOM 0 H THR A 520 -0.005 8.717 5.203 1.00 0.00 H new ATOM 0 HA THR A 520 -2.462 7.435 5.404 1.00 0.00 H new ATOM 0 HB THR A 520 -2.962 9.780 6.348 1.00 0.00 H new ATOM 0 HG1 THR A 520 -5.072 9.718 5.259 1.00 0.00 H new ATOM 0 HG21 THR A 520 -3.702 11.455 4.683 1.00 0.00 H new ATOM 0 HG22 THR A 520 -1.948 11.155 4.623 1.00 0.00 H new ATOM 0 HG23 THR A 520 -3.016 10.442 3.390 1.00 0.00 H new ATOM 228 N GLN A 521 -1.082 9.216 2.985 1.00 0.00 N ATOM 229 CA GLN A 521 -0.790 9.221 1.553 1.00 0.00 C ATOM 230 C GLN A 521 -0.388 7.841 1.053 1.00 0.00 C ATOM 231 O GLN A 521 0.149 7.026 1.803 1.00 0.00 O ATOM 232 CB GLN A 521 0.314 10.226 1.225 1.00 0.00 C ATOM 233 CG GLN A 521 1.609 9.982 1.980 1.00 0.00 C ATOM 234 CD GLN A 521 2.694 10.974 1.609 1.00 0.00 C ATOM 235 OE1 GLN A 521 3.119 11.044 0.457 1.00 0.00 O ATOM 236 NE2 GLN A 521 3.151 11.747 2.589 1.00 0.00 N ATOM 0 H GLN A 521 -0.673 9.995 3.501 1.00 0.00 H new ATOM 0 HA GLN A 521 -1.707 9.516 1.044 1.00 0.00 H new ATOM 0 HB2 GLN A 521 0.517 10.193 0.155 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -0.043 11.231 1.451 1.00 0.00 H new ATOM 0 HG2 GLN A 521 1.418 10.042 3.051 1.00 0.00 H new ATOM 0 HG3 GLN A 521 1.960 8.971 1.775 1.00 0.00 H new ATOM 0 HE21 GLN A 521 2.770 11.655 3.531 1.00 0.00 H new ATOM 0 HE22 GLN A 521 3.883 12.432 2.399 1.00 0.00 H new ATOM 245 N ASP A 522 -0.656 7.592 -0.222 1.00 0.00 N ATOM 246 CA ASP A 522 -0.334 6.316 -0.845 1.00 0.00 C ATOM 247 C ASP A 522 1.117 5.920 -0.589 1.00 0.00 C ATOM 248 O ASP A 522 2.015 6.285 -1.348 1.00 0.00 O ATOM 249 CB ASP A 522 -0.597 6.384 -2.350 1.00 0.00 C ATOM 250 CG ASP A 522 -2.074 6.315 -2.682 1.00 0.00 C ATOM 251 OD1 ASP A 522 -2.854 5.842 -1.829 1.00 0.00 O ATOM 252 OD2 ASP A 522 -2.453 6.737 -3.796 1.00 0.00 O ATOM 0 H ASP A 522 -1.099 8.263 -0.849 1.00 0.00 H new ATOM 0 HA ASP A 522 -0.975 5.556 -0.399 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -0.181 7.310 -2.747 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -0.078 5.563 -2.844 1.00 0.00 H new ATOM 257 N GLU A 523 1.335 5.163 0.481 1.00 0.00 N ATOM 258 CA GLU A 523 2.672 4.705 0.834 1.00 0.00 C ATOM 259 C GLU A 523 2.955 3.359 0.187 1.00 0.00 C ATOM 260 O GLU A 523 3.276 2.378 0.859 1.00 0.00 O ATOM 261 CB GLU A 523 2.813 4.598 2.346 1.00 0.00 C ATOM 262 CG GLU A 523 1.846 3.611 2.984 1.00 0.00 C ATOM 263 CD GLU A 523 0.561 4.268 3.447 1.00 0.00 C ATOM 264 OE1 GLU A 523 -0.231 4.697 2.582 1.00 0.00 O ATOM 265 OE2 GLU A 523 0.346 4.353 4.674 1.00 0.00 O ATOM 0 H GLU A 523 0.602 4.854 1.119 1.00 0.00 H new ATOM 0 HA GLU A 523 3.396 5.432 0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 523 3.833 4.300 2.586 1.00 0.00 H new ATOM 0 HB3 GLU A 523 2.656 5.582 2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 523 1.610 2.825 2.267 1.00 0.00 H new ATOM 0 HG3 GLU A 523 2.331 3.131 3.834 1.00 0.00 H new ATOM 272 N GLY A 524 2.804 3.323 -1.124 1.00 0.00 N ATOM 273 CA GLY A 524 3.013 2.102 -1.872 1.00 0.00 C ATOM 274 C GLY A 524 1.718 1.588 -2.459 1.00 0.00 C ATOM 275 O GLY A 524 1.662 0.481 -2.992 1.00 0.00 O ATOM 0 H GLY A 524 2.537 4.127 -1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.731 2.282 -2.672 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.445 1.343 -1.220 1.00 0.00 H new ATOM 279 N ALA A 525 0.669 2.402 -2.346 1.00 0.00 N ATOM 280 CA ALA A 525 -0.651 2.050 -2.853 1.00 0.00 C ATOM 281 C ALA A 525 -0.665 1.970 -4.379 1.00 0.00 C ATOM 282 O ALA A 525 -1.426 2.677 -5.041 1.00 0.00 O ATOM 283 CB ALA A 525 -1.679 3.062 -2.364 1.00 0.00 C ATOM 0 H ALA A 525 0.713 3.319 -1.902 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.908 1.062 -2.471 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.664 2.794 -2.746 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.700 3.062 -1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.410 4.056 -2.721 1.00 0.00 H new ATOM 289 N ALA A 526 0.177 1.104 -4.930 1.00 0.00 N ATOM 290 CA ALA A 526 0.265 0.923 -6.371 1.00 0.00 C ATOM 291 C ALA A 526 0.598 2.228 -7.073 1.00 0.00 C ATOM 292 O ALA A 526 -0.283 2.927 -7.573 1.00 0.00 O ATOM 293 CB ALA A 526 -1.023 0.337 -6.919 1.00 0.00 C ATOM 0 H ALA A 526 0.812 0.513 -4.394 1.00 0.00 H new ATOM 0 HA ALA A 526 1.076 0.221 -6.567 1.00 0.00 H new ATOM 0 HB1 ALA A 526 -0.935 0.210 -7.998 1.00 0.00 H new ATOM 0 HB2 ALA A 526 -1.209 -0.631 -6.454 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -1.851 1.010 -6.699 1.00 0.00 H new ATOM 299 N ILE A 527 1.880 2.548 -7.088 1.00 0.00 N ATOM 300 CA ILE A 527 2.360 3.761 -7.704 1.00 0.00 C ATOM 301 C ILE A 527 3.884 3.775 -7.730 1.00 0.00 C ATOM 302 O ILE A 527 4.495 3.976 -8.779 1.00 0.00 O ATOM 303 CB ILE A 527 1.831 4.975 -6.938 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.415 6.279 -7.488 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.132 4.821 -5.461 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.574 7.497 -7.173 1.00 0.00 C ATOM 0 H ILE A 527 2.612 1.972 -6.673 1.00 0.00 H new ATOM 0 HA ILE A 527 1.998 3.804 -8.731 1.00 0.00 H new ATOM 0 HB ILE A 527 0.750 5.026 -7.072 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.415 6.422 -7.078 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.523 6.192 -8.569 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.753 5.688 -4.920 1.00 0.00 H new ATOM 0 HG22 ILE A 527 1.650 3.919 -5.084 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.210 4.745 -5.315 1.00 0.00 H new ATOM 0 HD11 ILE A 527 2.047 8.385 -7.593 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.581 7.376 -7.607 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.487 7.609 -6.092 1.00 0.00 H new ATOM 318 N GLY A 528 4.492 3.545 -6.569 1.00 0.00 N ATOM 319 CA GLY A 528 5.941 3.518 -6.468 1.00 0.00 C ATOM 320 C GLY A 528 6.613 4.840 -6.822 1.00 0.00 C ATOM 321 O GLY A 528 7.766 5.063 -6.454 1.00 0.00 O ATOM 0 H GLY A 528 4.002 3.376 -5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.219 3.242 -5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.326 2.739 -7.126 1.00 0.00 H new ATOM 325 N ALA A 529 5.903 5.722 -7.531 1.00 0.00 N ATOM 326 CA ALA A 529 6.451 7.019 -7.924 1.00 0.00 C ATOM 327 C ALA A 529 7.894 6.892 -8.411 1.00 0.00 C ATOM 328 O ALA A 529 8.717 7.778 -8.175 1.00 0.00 O ATOM 329 CB ALA A 529 6.366 7.994 -6.760 1.00 0.00 C ATOM 0 H ALA A 529 4.946 5.559 -7.844 1.00 0.00 H new ATOM 0 HA ALA A 529 5.856 7.401 -8.754 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.777 8.958 -7.062 1.00 0.00 H new ATOM 0 HB2 ALA A 529 5.324 8.120 -6.466 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.937 7.605 -5.917 1.00 0.00 H new ATOM 335 N ALA A 530 8.193 5.780 -9.085 1.00 0.00 N ATOM 336 CA ALA A 530 9.531 5.512 -9.602 1.00 0.00 C ATOM 337 C ALA A 530 9.664 4.033 -9.921 1.00 0.00 C ATOM 338 O ALA A 530 10.567 3.363 -9.421 1.00 0.00 O ATOM 339 CB ALA A 530 10.599 5.926 -8.593 1.00 0.00 C ATOM 0 H ALA A 530 7.516 5.044 -9.286 1.00 0.00 H new ATOM 0 HA ALA A 530 9.677 6.097 -10.510 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.587 5.716 -9.002 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.511 6.993 -8.387 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.463 5.365 -7.668 1.00 0.00 H new ATOM 345 N TRP A 531 8.732 3.526 -10.734 1.00 0.00 N ATOM 346 CA TRP A 531 8.702 2.112 -11.113 1.00 0.00 C ATOM 347 C TRP A 531 9.291 1.265 -10.016 1.00 0.00 C ATOM 348 O TRP A 531 10.110 0.376 -10.250 1.00 0.00 O ATOM 349 CB TRP A 531 9.443 1.868 -12.417 1.00 0.00 C ATOM 350 CG TRP A 531 10.615 2.772 -12.633 1.00 0.00 C ATOM 351 CD1 TRP A 531 11.672 2.939 -11.795 1.00 0.00 C ATOM 352 CD2 TRP A 531 10.853 3.623 -13.760 1.00 0.00 C ATOM 353 NE1 TRP A 531 12.557 3.848 -12.323 1.00 0.00 N ATOM 354 CE2 TRP A 531 12.077 4.282 -13.532 1.00 0.00 C ATOM 355 CE3 TRP A 531 10.152 3.894 -14.939 1.00 0.00 C ATOM 356 CZ2 TRP A 531 12.612 5.192 -14.438 1.00 0.00 C ATOM 357 CZ3 TRP A 531 10.685 4.799 -15.837 1.00 0.00 C ATOM 358 CH2 TRP A 531 11.906 5.438 -15.583 1.00 0.00 C ATOM 0 H TRP A 531 7.982 4.081 -11.145 1.00 0.00 H new ATOM 0 HA TRP A 531 7.660 1.831 -11.263 1.00 0.00 H new ATOM 0 HB2 TRP A 531 9.787 0.834 -12.439 1.00 0.00 H new ATOM 0 HB3 TRP A 531 8.746 1.990 -13.246 1.00 0.00 H new ATOM 0 HD1 TRP A 531 11.798 2.431 -10.850 1.00 0.00 H new ATOM 0 HE1 TRP A 531 13.428 4.150 -11.887 1.00 0.00 H new ATOM 0 HE3 TRP A 531 9.211 3.405 -15.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 13.552 5.687 -14.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 10.151 5.018 -16.750 1.00 0.00 H new ATOM 0 HH2 TRP A 531 12.297 6.139 -16.306 1.00 0.00 H new ATOM 369 N ILE A 532 8.878 1.582 -8.813 1.00 0.00 N ATOM 370 CA ILE A 532 9.352 0.909 -7.649 1.00 0.00 C ATOM 371 C ILE A 532 8.196 0.580 -6.707 1.00 0.00 C ATOM 372 O ILE A 532 8.401 0.384 -5.517 1.00 0.00 O ATOM 373 CB ILE A 532 10.367 1.821 -6.957 1.00 0.00 C ATOM 374 CG1 ILE A 532 10.996 1.141 -5.735 1.00 0.00 C ATOM 375 CG2 ILE A 532 9.684 3.123 -6.567 1.00 0.00 C ATOM 376 CD1 ILE A 532 12.483 0.888 -5.860 1.00 0.00 C ATOM 0 H ILE A 532 8.200 2.320 -8.623 1.00 0.00 H new ATOM 0 HA ILE A 532 9.823 -0.033 -7.928 1.00 0.00 H new ATOM 0 HB ILE A 532 11.179 2.033 -7.652 1.00 0.00 H new ATOM 0 HG12 ILE A 532 10.817 1.761 -4.857 1.00 0.00 H new ATOM 0 HG13 ILE A 532 10.491 0.191 -5.562 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.403 3.777 -6.073 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.300 3.615 -7.461 1.00 0.00 H new ATOM 0 HG23 ILE A 532 8.859 2.912 -5.887 1.00 0.00 H new ATOM 0 HD11 ILE A 532 12.847 0.405 -4.953 1.00 0.00 H new ATOM 0 HD12 ILE A 532 12.671 0.241 -6.717 1.00 0.00 H new ATOM 0 HD13 ILE A 532 13.003 1.836 -6.000 1.00 0.00 H new ATOM 388 N PRO A 533 6.950 0.501 -7.221 1.00 0.00 N ATOM 389 CA PRO A 533 5.801 0.181 -6.383 1.00 0.00 C ATOM 390 C PRO A 533 5.864 -1.260 -5.903 1.00 0.00 C ATOM 391 O PRO A 533 5.183 -1.652 -4.955 1.00 0.00 O ATOM 392 CB PRO A 533 4.604 0.386 -7.310 1.00 0.00 C ATOM 393 CG PRO A 533 5.152 0.187 -8.677 1.00 0.00 C ATOM 394 CD PRO A 533 6.561 0.693 -8.632 1.00 0.00 C ATOM 0 HA PRO A 533 5.753 0.797 -5.485 1.00 0.00 H new ATOM 0 HB2 PRO A 533 3.808 -0.327 -7.094 1.00 0.00 H new ATOM 0 HB3 PRO A 533 4.179 1.383 -7.194 1.00 0.00 H new ATOM 0 HG2 PRO A 533 5.124 -0.865 -8.960 1.00 0.00 H new ATOM 0 HG3 PRO A 533 4.565 0.732 -9.416 1.00 0.00 H new ATOM 0 HD2 PRO A 533 7.210 0.135 -9.307 1.00 0.00 H new ATOM 0 HD3 PRO A 533 6.621 1.741 -8.926 1.00 0.00 H new ATOM 402 N TYR A 534 6.701 -2.037 -6.577 1.00 0.00 N ATOM 403 CA TYR A 534 6.895 -3.435 -6.256 1.00 0.00 C ATOM 404 C TYR A 534 7.432 -3.585 -4.838 1.00 0.00 C ATOM 405 O TYR A 534 6.795 -4.204 -3.984 1.00 0.00 O ATOM 406 CB TYR A 534 7.864 -4.057 -7.266 1.00 0.00 C ATOM 407 CG TYR A 534 7.378 -3.977 -8.702 1.00 0.00 C ATOM 408 CD1 TYR A 534 7.569 -2.829 -9.476 1.00 0.00 C ATOM 409 CD2 TYR A 534 6.726 -5.057 -9.286 1.00 0.00 C ATOM 410 CE1 TYR A 534 7.120 -2.770 -10.782 1.00 0.00 C ATOM 411 CE2 TYR A 534 6.277 -5.001 -10.591 1.00 0.00 C ATOM 412 CZ TYR A 534 6.476 -3.856 -11.334 1.00 0.00 C ATOM 413 OH TYR A 534 6.030 -3.800 -12.634 1.00 0.00 O ATOM 0 H TYR A 534 7.263 -1.710 -7.363 1.00 0.00 H new ATOM 0 HA TYR A 534 5.938 -3.954 -6.312 1.00 0.00 H new ATOM 0 HB2 TYR A 534 8.828 -3.555 -7.189 1.00 0.00 H new ATOM 0 HB3 TYR A 534 8.027 -5.102 -7.004 1.00 0.00 H new ATOM 0 HD1 TYR A 534 8.074 -1.976 -9.048 1.00 0.00 H new ATOM 0 HD2 TYR A 534 6.568 -5.956 -8.709 1.00 0.00 H new ATOM 0 HE1 TYR A 534 7.273 -1.876 -11.368 1.00 0.00 H new ATOM 0 HE2 TYR A 534 5.772 -5.850 -11.028 1.00 0.00 H new ATOM 0 HH TYR A 534 5.599 -4.648 -12.869 1.00 0.00 H new ATOM 423 N PHE A 535 8.604 -3.009 -4.590 1.00 0.00 N ATOM 424 CA PHE A 535 9.221 -3.072 -3.270 1.00 0.00 C ATOM 425 C PHE A 535 9.678 -1.690 -2.796 1.00 0.00 C ATOM 426 O PHE A 535 10.397 -1.577 -1.803 1.00 0.00 O ATOM 427 CB PHE A 535 10.406 -4.035 -3.286 1.00 0.00 C ATOM 428 CG PHE A 535 10.112 -5.338 -3.972 1.00 0.00 C ATOM 429 CD1 PHE A 535 9.413 -6.339 -3.317 1.00 0.00 C ATOM 430 CD2 PHE A 535 10.536 -5.563 -5.272 1.00 0.00 C ATOM 431 CE1 PHE A 535 9.141 -7.539 -3.946 1.00 0.00 C ATOM 432 CE2 PHE A 535 10.267 -6.760 -5.906 1.00 0.00 C ATOM 433 CZ PHE A 535 9.569 -7.750 -5.242 1.00 0.00 C ATOM 0 H PHE A 535 9.145 -2.494 -5.285 1.00 0.00 H new ATOM 0 HA PHE A 535 8.469 -3.436 -2.570 1.00 0.00 H new ATOM 0 HB2 PHE A 535 11.248 -3.554 -3.784 1.00 0.00 H new ATOM 0 HB3 PHE A 535 10.714 -4.236 -2.260 1.00 0.00 H new ATOM 0 HD1 PHE A 535 9.077 -6.180 -2.303 1.00 0.00 H new ATOM 0 HD2 PHE A 535 11.083 -4.793 -5.796 1.00 0.00 H new ATOM 0 HE1 PHE A 535 8.594 -8.311 -3.425 1.00 0.00 H new ATOM 0 HE2 PHE A 535 10.602 -6.922 -6.920 1.00 0.00 H new ATOM 0 HZ PHE A 535 9.358 -8.687 -5.735 1.00 0.00 H new ATOM 443 N GLY A 536 9.262 -0.644 -3.508 1.00 0.00 N ATOM 444 CA GLY A 536 9.642 0.711 -3.137 1.00 0.00 C ATOM 445 C GLY A 536 9.210 1.057 -1.731 1.00 0.00 C ATOM 446 O GLY A 536 9.789 0.568 -0.771 1.00 0.00 O ATOM 0 H GLY A 536 8.669 -0.710 -4.335 1.00 0.00 H new ATOM 0 HA2 GLY A 536 10.723 0.820 -3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.195 1.417 -3.837 1.00 0.00 H new ATOM 450 N PRO A 537 8.147 1.857 -1.572 1.00 0.00 N ATOM 451 CA PRO A 537 7.612 2.216 -0.258 1.00 0.00 C ATOM 452 C PRO A 537 6.729 1.095 0.257 1.00 0.00 C ATOM 453 O PRO A 537 5.780 1.310 1.009 1.00 0.00 O ATOM 454 CB PRO A 537 6.773 3.438 -0.583 1.00 0.00 C ATOM 455 CG PRO A 537 6.202 3.078 -1.902 1.00 0.00 C ATOM 456 CD PRO A 537 7.327 2.427 -2.653 1.00 0.00 C ATOM 0 HA PRO A 537 8.371 2.393 0.504 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.998 3.611 0.164 1.00 0.00 H new ATOM 0 HB3 PRO A 537 7.375 4.345 -0.633 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.356 2.399 -1.793 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.837 3.961 -2.427 1.00 0.00 H new ATOM 0 HD2 PRO A 537 6.967 1.658 -3.337 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.887 3.147 -3.250 1.00 0.00 H new ATOM 464 N ALA A 538 7.063 -0.104 -0.183 1.00 0.00 N ATOM 465 CA ALA A 538 6.352 -1.300 0.169 1.00 0.00 C ATOM 466 C ALA A 538 7.339 -2.298 0.737 1.00 0.00 C ATOM 467 O ALA A 538 6.978 -3.193 1.501 1.00 0.00 O ATOM 468 CB ALA A 538 5.665 -1.872 -1.062 1.00 0.00 C ATOM 0 H ALA A 538 7.853 -0.268 -0.807 1.00 0.00 H new ATOM 0 HA ALA A 538 5.588 -1.079 0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 538 5.127 -2.780 -0.789 1.00 0.00 H new ATOM 0 HB2 ALA A 538 4.963 -1.139 -1.460 1.00 0.00 H new ATOM 0 HB3 ALA A 538 6.413 -2.107 -1.820 1.00 0.00 H new ATOM 474 N ALA A 539 8.602 -2.123 0.348 1.00 0.00 N ATOM 475 CA ALA A 539 9.660 -3.001 0.811 1.00 0.00 C ATOM 476 C ALA A 539 11.038 -2.337 0.787 1.00 0.00 C ATOM 477 O ALA A 539 12.054 -3.021 0.904 1.00 0.00 O ATOM 478 CB ALA A 539 9.674 -4.280 -0.003 1.00 0.00 C ATOM 0 H ALA A 539 8.910 -1.383 -0.283 1.00 0.00 H new ATOM 0 HA ALA A 539 9.444 -3.235 1.853 1.00 0.00 H new ATOM 0 HB1 ALA A 539 10.473 -4.930 0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 539 8.716 -4.789 0.103 1.00 0.00 H new ATOM 0 HB3 ALA A 539 9.843 -4.041 -1.053 1.00 0.00 H new ATOM 484 N GLU A 540 11.084 -1.009 0.673 1.00 0.00 N ATOM 485 CA GLU A 540 12.363 -0.295 0.685 1.00 0.00 C ATOM 486 C GLU A 540 12.880 -0.258 2.114 1.00 0.00 C ATOM 487 O GLU A 540 13.111 0.805 2.689 1.00 0.00 O ATOM 488 CB GLU A 540 12.205 1.129 0.169 1.00 0.00 C ATOM 489 CG GLU A 540 11.227 1.967 0.981 1.00 0.00 C ATOM 490 CD GLU A 540 10.936 3.310 0.340 1.00 0.00 C ATOM 491 OE1 GLU A 540 10.133 3.352 -0.616 1.00 0.00 O ATOM 492 OE2 GLU A 540 11.510 4.321 0.795 1.00 0.00 O ATOM 0 H GLU A 540 10.263 -0.412 0.573 1.00 0.00 H new ATOM 0 HA GLU A 540 13.064 -0.815 0.032 1.00 0.00 H new ATOM 0 HB2 GLU A 540 13.179 1.618 0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 540 11.869 1.096 -0.867 1.00 0.00 H new ATOM 0 HG2 GLU A 540 10.294 1.416 1.100 1.00 0.00 H new ATOM 0 HG3 GLU A 540 11.633 2.126 1.980 1.00 0.00 H new ATOM 499 N GLY A 541 12.994 -1.434 2.696 1.00 0.00 N ATOM 500 CA GLY A 541 13.403 -1.549 4.075 1.00 0.00 C ATOM 501 C GLY A 541 12.191 -1.811 4.950 1.00 0.00 C ATOM 502 O GLY A 541 12.314 -2.239 6.098 1.00 0.00 O ATOM 0 H GLY A 541 12.808 -2.323 2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 541 14.124 -2.359 4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.902 -0.634 4.394 1.00 0.00 H new ATOM 506 N ILE A 542 11.009 -1.556 4.378 1.00 0.00 N ATOM 507 CA ILE A 542 9.746 -1.763 5.065 1.00 0.00 C ATOM 508 C ILE A 542 9.589 -3.225 5.477 1.00 0.00 C ATOM 509 O ILE A 542 9.217 -3.520 6.610 1.00 0.00 O ATOM 510 CB ILE A 542 8.556 -1.320 4.171 1.00 0.00 C ATOM 511 CG1 ILE A 542 8.107 0.079 4.576 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.384 -2.293 4.259 1.00 0.00 C ATOM 513 CD1 ILE A 542 7.289 0.772 3.516 1.00 0.00 C ATOM 0 H ILE A 542 10.910 -1.201 3.427 1.00 0.00 H new ATOM 0 HA ILE A 542 9.746 -1.150 5.966 1.00 0.00 H new ATOM 0 HB ILE A 542 8.897 -1.314 3.136 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.521 0.014 5.493 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.985 0.684 4.801 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.574 -1.945 3.618 1.00 0.00 H new ATOM 0 HG22 ILE A 542 7.706 -3.281 3.932 1.00 0.00 H new ATOM 0 HG23 ILE A 542 7.034 -2.348 5.290 1.00 0.00 H new ATOM 0 HD11 ILE A 542 7.002 1.763 3.868 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.880 0.868 2.605 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.393 0.187 3.308 1.00 0.00 H new ATOM 525 N TYR A 543 9.875 -4.135 4.542 1.00 0.00 N ATOM 526 CA TYR A 543 9.766 -5.574 4.794 1.00 0.00 C ATOM 527 C TYR A 543 10.322 -5.950 6.167 1.00 0.00 C ATOM 528 O TYR A 543 9.869 -6.913 6.786 1.00 0.00 O ATOM 529 CB TYR A 543 10.489 -6.364 3.708 1.00 0.00 C ATOM 530 CG TYR A 543 11.969 -6.091 3.655 1.00 0.00 C ATOM 531 CD1 TYR A 543 12.448 -4.898 3.145 1.00 0.00 C ATOM 532 CD2 TYR A 543 12.883 -7.026 4.117 1.00 0.00 C ATOM 533 CE1 TYR A 543 13.804 -4.637 3.093 1.00 0.00 C ATOM 534 CE2 TYR A 543 14.241 -6.776 4.070 1.00 0.00 C ATOM 535 CZ TYR A 543 14.697 -5.580 3.556 1.00 0.00 C ATOM 536 OH TYR A 543 16.049 -5.327 3.507 1.00 0.00 O ATOM 0 H TYR A 543 10.185 -3.899 3.599 1.00 0.00 H new ATOM 0 HA TYR A 543 8.706 -5.828 4.777 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.329 -7.429 3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.048 -6.125 2.740 1.00 0.00 H new ATOM 0 HD1 TYR A 543 11.751 -4.158 2.781 1.00 0.00 H new ATOM 0 HD2 TYR A 543 12.528 -7.963 4.519 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.162 -3.700 2.692 1.00 0.00 H new ATOM 0 HE2 TYR A 543 14.942 -7.513 4.434 1.00 0.00 H new ATOM 0 HH TYR A 543 16.539 -6.093 3.873 1.00 0.00 H new ATOM 546 N ALA A 544 11.295 -5.178 6.641 1.00 0.00 N ATOM 547 CA ALA A 544 11.902 -5.421 7.948 1.00 0.00 C ATOM 548 C ALA A 544 10.844 -5.490 9.047 1.00 0.00 C ATOM 549 O ALA A 544 11.097 -6.000 10.138 1.00 0.00 O ATOM 550 CB ALA A 544 12.903 -4.327 8.266 1.00 0.00 C ATOM 0 H ALA A 544 11.681 -4.378 6.140 1.00 0.00 H new ATOM 0 HA ALA A 544 12.414 -6.383 7.908 1.00 0.00 H new ATOM 0 HB1 ALA A 544 13.351 -4.516 9.242 1.00 0.00 H new ATOM 0 HB2 ALA A 544 13.683 -4.315 7.505 1.00 0.00 H new ATOM 0 HB3 ALA A 544 12.396 -3.362 8.280 1.00 0.00 H new ATOM 556 N GLU A 545 9.655 -4.981 8.741 1.00 0.00 N ATOM 557 CA GLU A 545 8.544 -4.984 9.679 1.00 0.00 C ATOM 558 C GLU A 545 8.298 -6.398 10.176 1.00 0.00 C ATOM 559 O GLU A 545 8.128 -6.638 11.371 1.00 0.00 O ATOM 560 CB GLU A 545 7.288 -4.445 8.986 1.00 0.00 C ATOM 561 CG GLU A 545 7.081 -4.992 7.580 1.00 0.00 C ATOM 562 CD GLU A 545 6.310 -6.293 7.562 1.00 0.00 C ATOM 563 OE1 GLU A 545 5.147 -6.297 8.006 1.00 0.00 O ATOM 564 OE2 GLU A 545 6.868 -7.309 7.100 1.00 0.00 O ATOM 0 H GLU A 545 9.437 -4.557 7.839 1.00 0.00 H new ATOM 0 HA GLU A 545 8.784 -4.346 10.530 1.00 0.00 H new ATOM 0 HB2 GLU A 545 6.416 -4.689 9.593 1.00 0.00 H new ATOM 0 HB3 GLU A 545 7.349 -3.358 8.938 1.00 0.00 H new ATOM 0 HG2 GLU A 545 6.549 -4.252 6.982 1.00 0.00 H new ATOM 0 HG3 GLU A 545 8.052 -5.144 7.108 1.00 0.00 H new ATOM 571 N GLY A 546 8.314 -7.330 9.236 1.00 0.00 N ATOM 572 CA GLY A 546 8.128 -8.726 9.558 1.00 0.00 C ATOM 573 C GLY A 546 6.908 -9.010 10.423 1.00 0.00 C ATOM 574 O GLY A 546 7.028 -9.650 11.468 1.00 0.00 O ATOM 0 H GLY A 546 8.454 -7.139 8.244 1.00 0.00 H new ATOM 0 HA2 GLY A 546 8.042 -9.293 8.631 1.00 0.00 H new ATOM 0 HA3 GLY A 546 9.017 -9.090 10.073 1.00 0.00 H new ATOM 578 N LEU A 547 5.730 -8.552 9.997 1.00 0.00 N ATOM 579 CA LEU A 547 4.510 -8.795 10.766 1.00 0.00 C ATOM 580 C LEU A 547 3.252 -8.406 9.988 1.00 0.00 C ATOM 581 O LEU A 547 2.264 -9.140 9.992 1.00 0.00 O ATOM 582 CB LEU A 547 4.562 -8.058 12.111 1.00 0.00 C ATOM 583 CG LEU A 547 4.186 -6.575 12.075 1.00 0.00 C ATOM 584 CD1 LEU A 547 3.872 -6.075 13.476 1.00 0.00 C ATOM 585 CD2 LEU A 547 5.308 -5.762 11.456 1.00 0.00 C ATOM 0 H LEU A 547 5.596 -8.019 9.138 1.00 0.00 H new ATOM 0 HA LEU A 547 4.456 -9.867 10.954 1.00 0.00 H new ATOM 0 HB2 LEU A 547 3.895 -8.565 12.807 1.00 0.00 H new ATOM 0 HB3 LEU A 547 5.571 -8.148 12.514 1.00 0.00 H new ATOM 0 HG LEU A 547 3.294 -6.455 11.460 1.00 0.00 H new ATOM 0 HD11 LEU A 547 3.606 -5.019 13.434 1.00 0.00 H new ATOM 0 HD12 LEU A 547 3.037 -6.643 13.887 1.00 0.00 H new ATOM 0 HD13 LEU A 547 4.747 -6.204 14.113 1.00 0.00 H new ATOM 0 HD21 LEU A 547 5.027 -4.709 11.437 1.00 0.00 H new ATOM 0 HD22 LEU A 547 6.215 -5.885 12.048 1.00 0.00 H new ATOM 0 HD23 LEU A 547 5.489 -6.108 10.438 1.00 0.00 H new ATOM 597 N MET A 548 3.286 -7.253 9.324 1.00 0.00 N ATOM 598 CA MET A 548 2.135 -6.784 8.550 1.00 0.00 C ATOM 599 C MET A 548 2.404 -5.428 7.894 1.00 0.00 C ATOM 600 O MET A 548 1.794 -5.092 6.879 1.00 0.00 O ATOM 601 CB MET A 548 0.898 -6.692 9.446 1.00 0.00 C ATOM 602 CG MET A 548 -0.113 -7.798 9.196 1.00 0.00 C ATOM 603 SD MET A 548 -1.047 -8.235 10.674 1.00 0.00 S ATOM 604 CE MET A 548 -2.105 -9.531 10.035 1.00 0.00 C ATOM 0 H MET A 548 4.092 -6.628 9.305 1.00 0.00 H new ATOM 0 HA MET A 548 1.957 -7.509 7.756 1.00 0.00 H new ATOM 0 HB2 MET A 548 1.211 -6.726 10.489 1.00 0.00 H new ATOM 0 HB3 MET A 548 0.416 -5.727 9.289 1.00 0.00 H new ATOM 0 HG2 MET A 548 -0.804 -7.483 8.415 1.00 0.00 H new ATOM 0 HG3 MET A 548 0.406 -8.682 8.825 1.00 0.00 H new ATOM 0 HE1 MET A 548 -2.745 -9.905 10.834 1.00 0.00 H new ATOM 0 HE2 MET A 548 -2.723 -9.132 9.231 1.00 0.00 H new ATOM 0 HE3 MET A 548 -1.491 -10.346 9.651 1.00 0.00 H new ATOM 614 N HIS A 549 3.311 -4.650 8.478 1.00 0.00 N ATOM 615 CA HIS A 549 3.651 -3.330 7.950 1.00 0.00 C ATOM 616 C HIS A 549 4.119 -3.393 6.491 1.00 0.00 C ATOM 617 O HIS A 549 4.235 -2.360 5.831 1.00 0.00 O ATOM 618 CB HIS A 549 4.725 -2.674 8.819 1.00 0.00 C ATOM 619 CG HIS A 549 4.221 -1.488 9.577 1.00 0.00 C ATOM 620 ND1 HIS A 549 2.890 -1.304 9.877 1.00 0.00 N ATOM 621 CD2 HIS A 549 4.873 -0.421 10.094 1.00 0.00 C ATOM 622 CE1 HIS A 549 2.742 -0.176 10.543 1.00 0.00 C ATOM 623 NE2 HIS A 549 3.930 0.381 10.689 1.00 0.00 N ATOM 0 H HIS A 549 3.826 -4.911 9.319 1.00 0.00 H new ATOM 0 HA HIS A 549 2.744 -2.727 7.976 1.00 0.00 H new ATOM 0 HB2 HIS A 549 5.114 -3.410 9.523 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.558 -2.367 8.187 1.00 0.00 H new ATOM 0 HD2 HIS A 549 5.936 -0.235 10.048 1.00 0.00 H new ATOM 0 HE1 HIS A 549 1.808 0.224 10.907 1.00 0.00 H new ATOM 0 HE2 HIS A 549 4.117 1.263 11.166 1.00 0.00 H new ATOM 632 N ASN A 550 4.387 -4.599 5.984 1.00 0.00 N ATOM 633 CA ASN A 550 4.839 -4.765 4.602 1.00 0.00 C ATOM 634 C ASN A 550 3.724 -4.454 3.596 1.00 0.00 C ATOM 635 O ASN A 550 3.898 -4.649 2.393 1.00 0.00 O ATOM 636 CB ASN A 550 5.354 -6.191 4.378 1.00 0.00 C ATOM 637 CG ASN A 550 4.243 -7.225 4.425 1.00 0.00 C ATOM 638 OD1 ASN A 550 3.674 -7.588 3.395 1.00 0.00 O ATOM 639 ND2 ASN A 550 3.930 -7.707 5.623 1.00 0.00 N ATOM 0 H ASN A 550 4.299 -5.470 6.507 1.00 0.00 H new ATOM 0 HA ASN A 550 5.649 -4.054 4.437 1.00 0.00 H new ATOM 0 HB2 ASN A 550 5.855 -6.245 3.412 1.00 0.00 H new ATOM 0 HB3 ASN A 550 6.099 -6.428 5.137 1.00 0.00 H new ATOM 0 HD21 ASN A 550 3.193 -8.406 5.715 1.00 0.00 H new ATOM 0 HD22 ASN A 550 4.427 -7.378 6.451 1.00 0.00 H new ATOM 646 N GLN A 551 2.583 -3.977 4.093 1.00 0.00 N ATOM 647 CA GLN A 551 1.439 -3.643 3.246 1.00 0.00 C ATOM 648 C GLN A 551 1.855 -2.830 2.020 1.00 0.00 C ATOM 649 O GLN A 551 3.015 -2.440 1.880 1.00 0.00 O ATOM 650 CB GLN A 551 0.424 -2.847 4.061 1.00 0.00 C ATOM 651 CG GLN A 551 1.050 -1.683 4.812 1.00 0.00 C ATOM 652 CD GLN A 551 0.604 -1.607 6.258 1.00 0.00 C ATOM 653 OE1 GLN A 551 0.220 -0.545 6.746 1.00 0.00 O ATOM 654 NE2 GLN A 551 0.654 -2.738 6.953 1.00 0.00 N ATOM 0 H GLN A 551 2.426 -3.812 5.087 1.00 0.00 H new ATOM 0 HA GLN A 551 0.999 -4.576 2.894 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.352 -2.468 3.396 1.00 0.00 H new ATOM 0 HB3 GLN A 551 -0.064 -3.512 4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 551 2.135 -1.776 4.776 1.00 0.00 H new ATOM 0 HG3 GLN A 551 0.793 -0.751 4.308 1.00 0.00 H new ATOM 0 HE21 GLN A 551 0.979 -3.596 6.508 1.00 0.00 H new ATOM 0 HE22 GLN A 551 0.367 -2.748 7.932 1.00 0.00 H new ATOM 663 N ASP A 552 0.892 -2.574 1.137 1.00 0.00 N ATOM 664 CA ASP A 552 1.146 -1.806 -0.079 1.00 0.00 C ATOM 665 C ASP A 552 -0.001 -0.843 -0.372 1.00 0.00 C ATOM 666 O ASP A 552 0.223 0.335 -0.641 1.00 0.00 O ATOM 667 CB ASP A 552 1.350 -2.746 -1.272 1.00 0.00 C ATOM 668 CG ASP A 552 2.173 -3.970 -0.918 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.168 -3.823 -0.177 1.00 0.00 O ATOM 670 OD2 ASP A 552 1.823 -5.076 -1.381 1.00 0.00 O ATOM 0 H ASP A 552 -0.073 -2.888 1.242 1.00 0.00 H new ATOM 0 HA ASP A 552 2.054 -1.224 0.079 1.00 0.00 H new ATOM 0 HB2 ASP A 552 0.378 -3.063 -1.650 1.00 0.00 H new ATOM 0 HB3 ASP A 552 1.843 -2.202 -2.078 1.00 0.00 H new ATOM 675 N GLY A 553 -1.229 -1.349 -0.319 1.00 0.00 N ATOM 676 CA GLY A 553 -2.382 -0.508 -0.588 1.00 0.00 C ATOM 677 C GLY A 553 -3.148 -0.947 -1.822 1.00 0.00 C ATOM 678 O GLY A 553 -3.540 -0.117 -2.643 1.00 0.00 O ATOM 0 H GLY A 553 -1.446 -2.320 -0.096 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -3.049 -0.525 0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -2.053 0.523 -0.717 1.00 0.00 H new