USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 364 hydrogens (2 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 498 HIS : no HD1:sc= -0.654 K(o=-0.28,f=-3.5!) USER MOD Set 1.2: B 931 TYR OH : rot 14:sc= 0.377 USER MOD Single : A 485 MET CE :methyl -117:sc= -1.75 (180deg=-4.91!) USER MOD Single : A 490 ASN : amide:sc= -0.932 K(o=-0.93,f=-4.5!) USER MOD Single : A 499 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 500 THR OG1 : rot 117:sc= 0.246 USER MOD Single : A 501 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0776) USER MOD Single : A 502 THR OG1 : rot 9:sc= 0.151 USER MOD Single : A 503 THR OG1 : rot 37:sc= 0.223 USER MOD Single : A 504 THR OG1 : rot -0:sc= 1.11 USER MOD Single : B 933 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 478 -11.223 10.362 -1.441 1.00 15.00 N ATOM 2 CA PHE A 478 -11.924 9.112 -1.074 1.00 15.00 C ATOM 3 C PHE A 478 -11.011 8.196 -0.264 1.00 15.00 C ATOM 4 O PHE A 478 -11.474 7.419 0.575 1.00 15.00 O ATOM 5 CB PHE A 478 -12.410 8.385 -2.334 1.00 15.00 C ATOM 6 CG PHE A 478 -13.453 9.148 -3.102 1.00 15.00 C ATOM 7 CD1 PHE A 478 -14.716 9.358 -2.568 1.00 15.00 C ATOM 8 CD2 PHE A 478 -13.171 9.658 -4.360 1.00 15.00 C ATOM 9 CE1 PHE A 478 -15.675 10.062 -3.273 1.00 15.00 C ATOM 10 CE2 PHE A 478 -14.127 10.362 -5.068 1.00 15.00 C ATOM 11 CZ PHE A 478 -15.380 10.565 -4.523 1.00 15.00 C ATOM 0 HA PHE A 478 -12.785 9.374 -0.459 1.00 15.00 H new ATOM 0 HB2 PHE A 478 -11.557 8.195 -2.986 1.00 15.00 H new ATOM 0 HB3 PHE A 478 -12.817 7.415 -2.050 1.00 15.00 H new ATOM 0 HD1 PHE A 478 -14.953 8.967 -1.590 1.00 15.00 H new ATOM 0 HD2 PHE A 478 -12.193 9.503 -4.792 1.00 15.00 H new ATOM 0 HE1 PHE A 478 -16.654 10.218 -2.845 1.00 15.00 H new ATOM 0 HE2 PHE A 478 -13.894 10.753 -6.047 1.00 15.00 H new ATOM 0 HZ PHE A 478 -16.127 11.116 -5.075 1.00 15.00 H new ATOM 21 N LEU A 479 -9.718 8.283 -0.531 1.00 15.00 N ATOM 22 CA LEU A 479 -8.728 7.464 0.148 1.00 15.00 C ATOM 23 C LEU A 479 -7.869 8.346 1.054 1.00 15.00 C ATOM 24 O LEU A 479 -7.419 9.411 0.624 1.00 15.00 O ATOM 25 CB LEU A 479 -7.859 6.762 -0.901 1.00 15.00 C ATOM 26 CG LEU A 479 -6.936 5.658 -0.385 1.00 15.00 C ATOM 27 CD1 LEU A 479 -7.739 4.490 0.169 1.00 15.00 C ATOM 28 CD2 LEU A 479 -6.017 5.190 -1.500 1.00 15.00 C ATOM 0 H LEU A 479 -9.326 8.922 -1.223 1.00 15.00 H new ATOM 0 HA LEU A 479 -9.221 6.712 0.764 1.00 15.00 H new ATOM 0 HB2 LEU A 479 -8.516 6.333 -1.658 1.00 15.00 H new ATOM 0 HB3 LEU A 479 -7.248 7.515 -1.398 1.00 15.00 H new ATOM 0 HG LEU A 479 -6.332 6.064 0.427 1.00 15.00 H new ATOM 0 HD11 LEU A 479 -7.058 3.719 0.529 1.00 15.00 H new ATOM 0 HD12 LEU A 479 -8.364 4.836 0.992 1.00 15.00 H new ATOM 0 HD13 LEU A 479 -8.371 4.077 -0.617 1.00 15.00 H new ATOM 0 HD21 LEU A 479 -5.362 4.403 -1.126 1.00 15.00 H new ATOM 0 HD22 LEU A 479 -6.614 4.803 -2.325 1.00 15.00 H new ATOM 0 HD23 LEU A 479 -5.414 6.028 -1.850 1.00 15.00 H new ATOM 40 N PRO A 480 -7.648 7.926 2.321 1.00 15.00 N ATOM 41 CA PRO A 480 -6.799 8.665 3.267 1.00 15.00 C ATOM 42 C PRO A 480 -5.449 9.040 2.655 1.00 15.00 C ATOM 43 O PRO A 480 -4.806 8.211 2.017 1.00 15.00 O ATOM 44 CB PRO A 480 -6.611 7.675 4.417 1.00 15.00 C ATOM 45 CG PRO A 480 -7.825 6.817 4.377 1.00 15.00 C ATOM 46 CD PRO A 480 -8.211 6.706 2.928 1.00 15.00 C ATOM 0 HA PRO A 480 -7.247 9.611 3.572 1.00 15.00 H new ATOM 0 HB2 PRO A 480 -5.704 7.085 4.287 1.00 15.00 H new ATOM 0 HB3 PRO A 480 -6.522 8.191 5.373 1.00 15.00 H new ATOM 0 HG2 PRO A 480 -7.622 5.834 4.802 1.00 15.00 H new ATOM 0 HG3 PRO A 480 -8.632 7.257 4.963 1.00 15.00 H new ATOM 0 HD2 PRO A 480 -7.800 5.806 2.472 1.00 15.00 H new ATOM 0 HD3 PRO A 480 -9.293 6.660 2.804 1.00 15.00 H new ATOM 54 N PRO A 481 -4.995 10.287 2.875 1.00 15.00 N ATOM 55 CA PRO A 481 -3.814 10.850 2.198 1.00 15.00 C ATOM 56 C PRO A 481 -2.530 10.045 2.397 1.00 15.00 C ATOM 57 O PRO A 481 -1.584 10.180 1.619 1.00 15.00 O ATOM 58 CB PRO A 481 -3.663 12.241 2.821 1.00 15.00 C ATOM 59 CG PRO A 481 -5.012 12.566 3.366 1.00 15.00 C ATOM 60 CD PRO A 481 -5.609 11.257 3.797 1.00 15.00 C ATOM 0 HA PRO A 481 -3.962 10.851 1.118 1.00 15.00 H new ATOM 0 HB2 PRO A 481 -2.908 12.242 3.608 1.00 15.00 H new ATOM 0 HB3 PRO A 481 -3.350 12.975 2.078 1.00 15.00 H new ATOM 0 HG2 PRO A 481 -4.938 13.257 4.206 1.00 15.00 H new ATOM 0 HG3 PRO A 481 -5.632 13.048 2.611 1.00 15.00 H new ATOM 0 HD2 PRO A 481 -5.373 11.030 4.837 1.00 15.00 H new ATOM 0 HD3 PRO A 481 -6.696 11.262 3.711 1.00 15.00 H new ATOM 68 N GLY A 482 -2.475 9.236 3.446 1.00 15.00 N ATOM 69 CA GLY A 482 -1.291 8.431 3.678 1.00 15.00 C ATOM 70 C GLY A 482 -1.466 7.001 3.240 1.00 15.00 C ATOM 71 O GLY A 482 -0.493 6.261 3.160 1.00 15.00 O ATOM 0 H GLY A 482 -3.220 9.123 4.134 1.00 15.00 H new ATOM 0 HA2 GLY A 482 -0.448 8.870 3.144 1.00 15.00 H new ATOM 0 HA3 GLY A 482 -1.043 8.454 4.739 1.00 15.00 H new ATOM 75 N TRP A 483 -2.697 6.609 2.956 1.00 15.00 N ATOM 76 CA TRP A 483 -2.959 5.278 2.443 1.00 15.00 C ATOM 77 C TRP A 483 -2.893 5.315 0.940 1.00 15.00 C ATOM 78 O TRP A 483 -3.726 5.925 0.283 1.00 15.00 O ATOM 79 CB TRP A 483 -4.319 4.745 2.887 1.00 15.00 C ATOM 80 CG TRP A 483 -4.351 4.318 4.318 1.00 15.00 C ATOM 81 CD1 TRP A 483 -4.420 5.132 5.407 1.00 15.00 C ATOM 82 CD2 TRP A 483 -4.317 2.971 4.817 1.00 15.00 C ATOM 83 NE1 TRP A 483 -4.438 4.382 6.555 1.00 15.00 N ATOM 84 CE2 TRP A 483 -4.379 3.055 6.220 1.00 15.00 C ATOM 85 CE3 TRP A 483 -4.245 1.701 4.223 1.00 15.00 C ATOM 86 CZ2 TRP A 483 -4.375 1.928 7.035 1.00 15.00 C ATOM 87 CZ3 TRP A 483 -4.241 0.586 5.038 1.00 15.00 C ATOM 88 CH2 TRP A 483 -4.308 0.705 6.429 1.00 15.00 C ATOM 0 H TRP A 483 -3.526 7.192 3.072 1.00 15.00 H new ATOM 0 HA TRP A 483 -2.202 4.604 2.845 1.00 15.00 H new ATOM 0 HB2 TRP A 483 -5.072 5.517 2.729 1.00 15.00 H new ATOM 0 HB3 TRP A 483 -4.592 3.899 2.257 1.00 15.00 H new ATOM 0 HD1 TRP A 483 -4.455 6.211 5.372 1.00 15.00 H new ATOM 0 HE1 TRP A 483 -4.487 4.752 7.504 1.00 15.00 H new ATOM 0 HE3 TRP A 483 -4.194 1.598 3.149 1.00 15.00 H new ATOM 0 HZ2 TRP A 483 -4.423 2.016 8.110 1.00 15.00 H new ATOM 0 HZ3 TRP A 483 -4.185 -0.396 4.592 1.00 15.00 H new ATOM 0 HH2 TRP A 483 -4.307 -0.188 7.037 1.00 15.00 H new ATOM 99 N GLU A 484 -1.874 4.698 0.405 1.00 15.00 N ATOM 100 CA GLU A 484 -1.657 4.709 -1.016 1.00 15.00 C ATOM 101 C GLU A 484 -1.904 3.338 -1.629 1.00 15.00 C ATOM 102 O GLU A 484 -1.344 2.336 -1.186 1.00 15.00 O ATOM 103 CB GLU A 484 -0.240 5.170 -1.300 1.00 15.00 C ATOM 104 CG GLU A 484 -0.151 6.609 -1.765 1.00 15.00 C ATOM 105 CD GLU A 484 1.061 6.843 -2.632 1.00 15.00 C ATOM 106 OE1 GLU A 484 2.147 7.073 -2.076 1.00 15.00 O ATOM 107 OE2 GLU A 484 0.935 6.771 -3.872 1.00 15.00 O1- ATOM 0 H GLU A 484 -1.176 4.178 0.937 1.00 15.00 H new ATOM 0 HA GLU A 484 -2.367 5.400 -1.471 1.00 15.00 H new ATOM 0 HB2 GLU A 484 0.359 5.051 -0.397 1.00 15.00 H new ATOM 0 HB3 GLU A 484 0.198 4.524 -2.061 1.00 15.00 H new ATOM 0 HG2 GLU A 484 -1.052 6.868 -2.322 1.00 15.00 H new ATOM 0 HG3 GLU A 484 -0.111 7.269 -0.899 1.00 15.00 H new ATOM 114 N MET A 485 -2.727 3.312 -2.665 1.00 15.00 N ATOM 115 CA MET A 485 -3.042 2.073 -3.376 1.00 15.00 C ATOM 116 C MET A 485 -2.098 1.909 -4.555 1.00 15.00 C ATOM 117 O MET A 485 -2.211 2.614 -5.556 1.00 15.00 O ATOM 118 CB MET A 485 -4.499 2.046 -3.866 1.00 15.00 C ATOM 119 CG MET A 485 -5.515 1.940 -2.754 1.00 15.00 C ATOM 120 SD MET A 485 -7.209 1.733 -3.353 1.00 15.00 S ATOM 121 CE MET A 485 -7.503 3.312 -4.152 1.00 15.00 C ATOM 0 H MET A 485 -3.194 4.138 -3.038 1.00 15.00 H new ATOM 0 HA MET A 485 -2.915 1.246 -2.678 1.00 15.00 H new ATOM 0 HB2 MET A 485 -4.696 2.951 -4.440 1.00 15.00 H new ATOM 0 HB3 MET A 485 -4.628 1.203 -4.545 1.00 15.00 H new ATOM 0 HG2 MET A 485 -5.257 1.096 -2.114 1.00 15.00 H new ATOM 0 HG3 MET A 485 -5.462 2.836 -2.136 1.00 15.00 H new ATOM 0 HE1 MET A 485 -8.313 3.833 -3.641 1.00 15.00 H new ATOM 0 HE2 MET A 485 -6.597 3.917 -4.107 1.00 15.00 H new ATOM 0 HE3 MET A 485 -7.778 3.147 -5.194 1.00 15.00 H new ATOM 131 N ARG A 486 -1.151 0.997 -4.421 1.00 15.00 N ATOM 132 CA ARG A 486 -0.096 0.852 -5.415 1.00 15.00 C ATOM 133 C ARG A 486 -0.217 -0.463 -6.164 1.00 15.00 C ATOM 134 O ARG A 486 -0.450 -1.508 -5.563 1.00 15.00 O ATOM 135 CB ARG A 486 1.270 0.954 -4.742 1.00 15.00 C ATOM 136 CG ARG A 486 1.455 2.228 -3.933 1.00 15.00 C ATOM 137 CD ARG A 486 1.043 3.459 -4.725 1.00 15.00 C ATOM 138 NE ARG A 486 1.575 3.424 -6.081 1.00 15.00 N ATOM 139 CZ ARG A 486 1.915 4.497 -6.783 1.00 15.00 C ATOM 140 NH1 ARG A 486 1.819 5.718 -6.257 1.00 15.00 N1+ ATOM 141 NH2 ARG A 486 2.355 4.336 -8.021 1.00 15.00 N ATOM 0 H ARG A 486 -1.089 0.347 -3.638 1.00 15.00 H new ATOM 0 HA ARG A 486 -0.201 1.658 -6.141 1.00 15.00 H new ATOM 0 HB2 ARG A 486 1.408 0.094 -4.087 1.00 15.00 H new ATOM 0 HB3 ARG A 486 2.047 0.902 -5.505 1.00 15.00 H new ATOM 0 HG2 ARG A 486 0.864 2.168 -3.019 1.00 15.00 H new ATOM 0 HG3 ARG A 486 2.499 2.321 -3.632 1.00 15.00 H new ATOM 0 HD2 ARG A 486 -0.045 3.522 -4.761 1.00 15.00 H new ATOM 0 HD3 ARG A 486 1.398 4.356 -4.217 1.00 15.00 H new ATOM 0 HE ARG A 486 1.694 2.511 -6.521 1.00 15.00 H new ATOM 0 HH11 ARG A 486 1.480 5.837 -5.302 1.00 15.00 H new ATOM 0 HH12 ARG A 486 2.084 6.534 -6.809 1.00 15.00 H new ATOM 0 HH21 ARG A 486 2.428 3.400 -8.419 1.00 15.00 H new ATOM 0 HH22 ARG A 486 2.621 5.148 -8.577 1.00 15.00 H new ATOM 155 N ILE A 487 -0.017 -0.410 -7.474 1.00 15.00 N ATOM 156 CA ILE A 487 -0.208 -1.583 -8.318 1.00 15.00 C ATOM 157 C ILE A 487 1.114 -2.292 -8.602 1.00 15.00 C ATOM 158 O ILE A 487 2.051 -1.694 -9.126 1.00 15.00 O ATOM 159 CB ILE A 487 -0.877 -1.204 -9.663 1.00 15.00 C ATOM 160 CG1 ILE A 487 -2.308 -0.705 -9.435 1.00 15.00 C ATOM 161 CG2 ILE A 487 -0.883 -2.391 -10.623 1.00 15.00 C ATOM 162 CD1 ILE A 487 -3.258 -1.778 -8.938 1.00 15.00 C ATOM 0 H ILE A 487 0.276 0.429 -7.974 1.00 15.00 H new ATOM 0 HA ILE A 487 -0.862 -2.260 -7.768 1.00 15.00 H new ATOM 0 HB ILE A 487 -0.293 -0.400 -10.111 1.00 15.00 H new ATOM 0 HG12 ILE A 487 -2.288 0.112 -8.713 1.00 15.00 H new ATOM 0 HG13 ILE A 487 -2.693 -0.296 -10.369 1.00 15.00 H new ATOM 0 HG21 ILE A 487 -1.358 -2.099 -11.560 1.00 15.00 H new ATOM 0 HG22 ILE A 487 0.142 -2.706 -10.819 1.00 15.00 H new ATOM 0 HG23 ILE A 487 -1.437 -3.217 -10.177 1.00 15.00 H new ATOM 0 HD11 ILE A 487 -4.251 -1.350 -8.800 1.00 15.00 H new ATOM 0 HD12 ILE A 487 -3.309 -2.585 -9.669 1.00 15.00 H new ATOM 0 HD13 ILE A 487 -2.897 -2.171 -7.988 1.00 15.00 H new ATOM 174 N ALA A 488 1.189 -3.563 -8.236 1.00 15.00 N ATOM 175 CA ALA A 488 2.304 -4.404 -8.640 1.00 15.00 C ATOM 176 C ALA A 488 1.933 -5.130 -9.934 1.00 15.00 C ATOM 177 O ALA A 488 0.758 -5.420 -10.154 1.00 15.00 O ATOM 178 CB ALA A 488 2.658 -5.392 -7.534 1.00 15.00 C ATOM 0 H ALA A 488 0.491 -4.034 -7.660 1.00 15.00 H new ATOM 0 HA ALA A 488 3.185 -3.787 -8.818 1.00 15.00 H new ATOM 0 HB1 ALA A 488 3.495 -6.013 -7.855 1.00 15.00 H new ATOM 0 HB2 ALA A 488 2.936 -4.845 -6.633 1.00 15.00 H new ATOM 0 HB3 ALA A 488 1.796 -6.025 -7.322 1.00 15.00 H new ATOM 184 N PRO A 489 2.918 -5.430 -10.804 1.00 15.00 N ATOM 185 CA PRO A 489 2.673 -6.033 -12.129 1.00 15.00 C ATOM 186 C PRO A 489 1.922 -7.370 -12.083 1.00 15.00 C ATOM 187 O PRO A 489 1.467 -7.870 -13.112 1.00 15.00 O ATOM 188 CB PRO A 489 4.078 -6.233 -12.714 1.00 15.00 C ATOM 189 CG PRO A 489 5.011 -6.114 -11.558 1.00 15.00 C ATOM 190 CD PRO A 489 4.353 -5.179 -10.586 1.00 15.00 C ATOM 0 HA PRO A 489 2.028 -5.387 -12.724 1.00 15.00 H new ATOM 0 HB2 PRO A 489 4.169 -7.208 -13.193 1.00 15.00 H new ATOM 0 HB3 PRO A 489 4.297 -5.483 -13.474 1.00 15.00 H new ATOM 0 HG2 PRO A 489 5.192 -7.087 -11.101 1.00 15.00 H new ATOM 0 HG3 PRO A 489 5.979 -5.727 -11.877 1.00 15.00 H new ATOM 0 HD2 PRO A 489 4.648 -5.392 -9.559 1.00 15.00 H new ATOM 0 HD3 PRO A 489 4.616 -4.140 -10.785 1.00 15.00 H new ATOM 198 N ASN A 490 1.814 -7.954 -10.897 1.00 15.00 N ATOM 199 CA ASN A 490 1.030 -9.175 -10.700 1.00 15.00 C ATOM 200 C ASN A 490 -0.468 -8.853 -10.711 1.00 15.00 C ATOM 201 O ASN A 490 -1.313 -9.746 -10.724 1.00 15.00 O ATOM 202 CB ASN A 490 1.432 -9.831 -9.371 1.00 15.00 C ATOM 203 CG ASN A 490 0.684 -11.120 -9.045 1.00 15.00 C ATOM 204 OD1 ASN A 490 0.418 -11.403 -7.878 1.00 15.00 O ATOM 205 ND2 ASN A 490 0.378 -11.928 -10.050 1.00 15.00 N ATOM 0 H ASN A 490 2.261 -7.603 -10.050 1.00 15.00 H new ATOM 0 HA ASN A 490 1.233 -9.870 -11.515 1.00 15.00 H new ATOM 0 HB2 ASN A 490 2.501 -10.043 -9.395 1.00 15.00 H new ATOM 0 HB3 ASN A 490 1.267 -9.117 -8.564 1.00 15.00 H new ATOM 0 HD21 ASN A 490 -0.092 -12.814 -9.867 1.00 15.00 H new ATOM 0 HD22 ASN A 490 0.613 -11.663 -11.007 1.00 15.00 H new ATOM 212 N GLY A 491 -0.786 -7.569 -10.716 1.00 15.00 N ATOM 213 CA GLY A 491 -2.169 -7.145 -10.649 1.00 15.00 C ATOM 214 C GLY A 491 -2.637 -7.046 -9.219 1.00 15.00 C ATOM 215 O GLY A 491 -3.837 -7.017 -8.939 1.00 15.00 O ATOM 0 H GLY A 491 -0.108 -6.809 -10.766 1.00 15.00 H new ATOM 0 HA2 GLY A 491 -2.280 -6.178 -11.139 1.00 15.00 H new ATOM 0 HA3 GLY A 491 -2.796 -7.852 -11.192 1.00 15.00 H new ATOM 219 N ARG A 492 -1.677 -6.999 -8.312 1.00 15.00 N ATOM 220 CA ARG A 492 -1.965 -6.892 -6.895 1.00 15.00 C ATOM 221 C ARG A 492 -1.758 -5.459 -6.417 1.00 15.00 C ATOM 222 O ARG A 492 -0.642 -4.938 -6.470 1.00 15.00 O ATOM 223 CB ARG A 492 -1.084 -7.854 -6.087 1.00 15.00 C ATOM 224 CG ARG A 492 0.394 -7.806 -6.451 1.00 15.00 C ATOM 225 CD ARG A 492 1.179 -8.919 -5.773 1.00 15.00 C ATOM 226 NE ARG A 492 2.610 -8.855 -6.087 1.00 15.00 N ATOM 227 CZ ARG A 492 3.422 -9.915 -6.105 1.00 15.00 C ATOM 228 NH1 ARG A 492 2.940 -11.134 -5.887 1.00 15.00 N1+ ATOM 229 NH2 ARG A 492 4.717 -9.756 -6.357 1.00 15.00 N ATOM 0 H ARG A 492 -0.683 -7.034 -8.536 1.00 15.00 H new ATOM 0 HA ARG A 492 -3.008 -7.166 -6.737 1.00 15.00 H new ATOM 0 HB2 ARG A 492 -1.193 -7.624 -5.027 1.00 15.00 H new ATOM 0 HB3 ARG A 492 -1.449 -8.871 -6.232 1.00 15.00 H new ATOM 0 HG2 ARG A 492 0.505 -7.889 -7.532 1.00 15.00 H new ATOM 0 HG3 ARG A 492 0.809 -6.840 -6.162 1.00 15.00 H new ATOM 0 HD2 ARG A 492 1.042 -8.853 -4.694 1.00 15.00 H new ATOM 0 HD3 ARG A 492 0.782 -9.885 -6.086 1.00 15.00 H new ATOM 0 HE ARG A 492 3.011 -7.943 -6.306 1.00 15.00 H new ATOM 0 HH11 ARG A 492 1.945 -11.264 -5.705 1.00 15.00 H new ATOM 0 HH12 ARG A 492 3.565 -11.940 -5.902 1.00 15.00 H new ATOM 0 HH21 ARG A 492 5.091 -8.824 -6.537 1.00 15.00 H new ATOM 0 HH22 ARG A 492 5.337 -10.566 -6.371 1.00 15.00 H new ATOM 243 N PRO A 493 -2.830 -4.787 -5.976 1.00 15.00 N ATOM 244 CA PRO A 493 -2.731 -3.465 -5.385 1.00 15.00 C ATOM 245 C PRO A 493 -2.530 -3.539 -3.878 1.00 15.00 C ATOM 246 O PRO A 493 -3.374 -4.064 -3.151 1.00 15.00 O ATOM 247 CB PRO A 493 -4.085 -2.817 -5.708 1.00 15.00 C ATOM 248 CG PRO A 493 -4.954 -3.907 -6.267 1.00 15.00 C ATOM 249 CD PRO A 493 -4.227 -5.211 -6.065 1.00 15.00 C ATOM 0 HA PRO A 493 -1.880 -2.906 -5.773 1.00 15.00 H new ATOM 0 HB2 PRO A 493 -4.532 -2.385 -4.813 1.00 15.00 H new ATOM 0 HB3 PRO A 493 -3.966 -2.007 -6.428 1.00 15.00 H new ATOM 0 HG2 PRO A 493 -5.920 -3.924 -5.763 1.00 15.00 H new ATOM 0 HG3 PRO A 493 -5.150 -3.737 -7.326 1.00 15.00 H new ATOM 0 HD2 PRO A 493 -4.554 -5.721 -5.159 1.00 15.00 H new ATOM 0 HD3 PRO A 493 -4.390 -5.899 -6.895 1.00 15.00 H new ATOM 257 N PHE A 494 -1.397 -3.034 -3.419 1.00 15.00 N ATOM 258 CA PHE A 494 -1.075 -3.066 -2.004 1.00 15.00 C ATOM 259 C PHE A 494 -1.236 -1.684 -1.379 1.00 15.00 C ATOM 260 O PHE A 494 -0.891 -0.669 -1.991 1.00 15.00 O ATOM 261 CB PHE A 494 0.339 -3.628 -1.771 1.00 15.00 C ATOM 262 CG PHE A 494 1.471 -2.974 -2.547 1.00 15.00 C ATOM 263 CD1 PHE A 494 1.971 -1.730 -2.186 1.00 15.00 C ATOM 264 CD2 PHE A 494 2.060 -3.634 -3.615 1.00 15.00 C ATOM 265 CE1 PHE A 494 3.030 -1.146 -2.882 1.00 15.00 C ATOM 266 CE2 PHE A 494 3.116 -3.069 -4.307 1.00 15.00 C ATOM 267 CZ PHE A 494 3.599 -1.824 -3.944 1.00 15.00 C ATOM 0 H PHE A 494 -0.686 -2.598 -4.006 1.00 15.00 H new ATOM 0 HA PHE A 494 -1.779 -3.737 -1.511 1.00 15.00 H new ATOM 0 HB2 PHE A 494 0.565 -3.549 -0.708 1.00 15.00 H new ATOM 0 HB3 PHE A 494 0.328 -4.690 -2.016 1.00 15.00 H new ATOM 0 HD1 PHE A 494 1.532 -1.205 -1.351 1.00 15.00 H new ATOM 0 HD2 PHE A 494 1.689 -4.604 -3.911 1.00 15.00 H new ATOM 0 HE1 PHE A 494 3.402 -0.174 -2.594 1.00 15.00 H new ATOM 0 HE2 PHE A 494 3.565 -3.601 -5.133 1.00 15.00 H new ATOM 0 HZ PHE A 494 4.420 -1.382 -4.490 1.00 15.00 H new ATOM 277 N PHE A 495 -1.760 -1.652 -0.158 1.00 15.00 N ATOM 278 CA PHE A 495 -1.981 -0.395 0.536 1.00 15.00 C ATOM 279 C PHE A 495 -0.765 -0.034 1.362 1.00 15.00 C ATOM 280 O PHE A 495 -0.341 -0.782 2.247 1.00 15.00 O ATOM 281 CB PHE A 495 -3.224 -0.453 1.433 1.00 15.00 C ATOM 282 CG PHE A 495 -4.445 -0.943 0.716 1.00 15.00 C ATOM 283 CD1 PHE A 495 -5.099 -0.119 -0.174 1.00 15.00 C ATOM 284 CD2 PHE A 495 -4.926 -2.225 0.920 1.00 15.00 C ATOM 285 CE1 PHE A 495 -6.217 -0.556 -0.856 1.00 15.00 C ATOM 286 CE2 PHE A 495 -6.043 -2.674 0.241 1.00 15.00 C ATOM 287 CZ PHE A 495 -6.689 -1.838 -0.650 1.00 15.00 C ATOM 0 H PHE A 495 -2.038 -2.481 0.367 1.00 15.00 H new ATOM 0 HA PHE A 495 -2.149 0.373 -0.219 1.00 15.00 H new ATOM 0 HB2 PHE A 495 -3.022 -1.106 2.282 1.00 15.00 H new ATOM 0 HB3 PHE A 495 -3.421 0.541 1.835 1.00 15.00 H new ATOM 0 HD1 PHE A 495 -4.732 0.883 -0.340 1.00 15.00 H new ATOM 0 HD2 PHE A 495 -4.424 -2.880 1.616 1.00 15.00 H new ATOM 0 HE1 PHE A 495 -6.721 0.102 -1.548 1.00 15.00 H new ATOM 0 HE2 PHE A 495 -6.410 -3.676 0.406 1.00 15.00 H new ATOM 0 HZ PHE A 495 -7.561 -2.186 -1.184 1.00 15.00 H new ATOM 297 N ILE A 496 -0.193 1.100 1.046 1.00 15.00 N ATOM 298 CA ILE A 496 0.940 1.607 1.784 1.00 15.00 C ATOM 299 C ILE A 496 0.501 2.740 2.665 1.00 15.00 C ATOM 300 O ILE A 496 0.105 3.789 2.159 1.00 15.00 O ATOM 301 CB ILE A 496 2.041 2.119 0.837 1.00 15.00 C ATOM 302 CG1 ILE A 496 2.426 1.015 -0.132 1.00 15.00 C ATOM 303 CG2 ILE A 496 3.256 2.599 1.625 1.00 15.00 C ATOM 304 CD1 ILE A 496 2.992 -0.209 0.548 1.00 15.00 C ATOM 0 H ILE A 496 -0.496 1.696 0.275 1.00 15.00 H new ATOM 0 HA ILE A 496 1.342 0.789 2.382 1.00 15.00 H new ATOM 0 HB ILE A 496 1.658 2.970 0.273 1.00 15.00 H new ATOM 0 HG12 ILE A 496 1.548 0.727 -0.711 1.00 15.00 H new ATOM 0 HG13 ILE A 496 3.161 1.402 -0.838 1.00 15.00 H new ATOM 0 HG21 ILE A 496 4.020 2.956 0.934 1.00 15.00 H new ATOM 0 HG22 ILE A 496 2.961 3.410 2.290 1.00 15.00 H new ATOM 0 HG23 ILE A 496 3.657 1.774 2.214 1.00 15.00 H new ATOM 0 HD11 ILE A 496 3.246 -0.958 -0.203 1.00 15.00 H new ATOM 0 HD12 ILE A 496 3.888 0.066 1.104 1.00 15.00 H new ATOM 0 HD13 ILE A 496 2.251 -0.620 1.234 1.00 15.00 H new ATOM 316 N ASP A 497 0.553 2.550 3.966 1.00 15.00 N ATOM 317 CA ASP A 497 0.307 3.667 4.836 1.00 15.00 C ATOM 318 C ASP A 497 1.611 4.351 5.113 1.00 15.00 C ATOM 319 O ASP A 497 2.588 3.769 5.599 1.00 15.00 O ATOM 320 CB ASP A 497 -0.416 3.310 6.122 1.00 15.00 C ATOM 321 CG ASP A 497 0.447 3.454 7.356 1.00 15.00 C ATOM 322 OD1 ASP A 497 0.502 4.572 7.916 1.00 15.00 O ATOM 323 OD2 ASP A 497 1.081 2.465 7.767 1.00 15.00 O1- ATOM 0 H ASP A 497 0.756 1.663 4.427 1.00 15.00 H new ATOM 0 HA ASP A 497 -0.377 4.340 4.319 1.00 15.00 H new ATOM 0 HB2 ASP A 497 -1.294 3.947 6.225 1.00 15.00 H new ATOM 0 HB3 ASP A 497 -0.774 2.283 6.056 1.00 15.00 H new ATOM 328 N HIS A 498 1.619 5.584 4.725 1.00 15.00 N ATOM 329 CA HIS A 498 2.821 6.377 4.736 1.00 15.00 C ATOM 330 C HIS A 498 3.135 6.925 6.121 1.00 15.00 C ATOM 331 O HIS A 498 4.212 7.473 6.338 1.00 15.00 O ATOM 332 CB HIS A 498 2.726 7.484 3.687 1.00 15.00 C ATOM 333 CG HIS A 498 2.965 6.975 2.292 1.00 15.00 C ATOM 334 ND1 HIS A 498 4.228 6.839 1.765 1.00 15.00 N ATOM 335 CD2 HIS A 498 2.109 6.555 1.314 1.00 15.00 C ATOM 336 CE1 HIS A 498 4.148 6.366 0.542 1.00 15.00 C ATOM 337 NE2 HIS A 498 2.877 6.188 0.234 1.00 15.00 N ATOM 0 H HIS A 498 0.793 6.079 4.389 1.00 15.00 H new ATOM 0 HA HIS A 498 3.658 5.730 4.474 1.00 15.00 H new ATOM 0 HB2 HIS A 498 1.740 7.946 3.738 1.00 15.00 H new ATOM 0 HB3 HIS A 498 3.454 8.262 3.917 1.00 15.00 H new ATOM 0 HD2 HIS A 498 1.031 6.518 1.377 1.00 15.00 H new ATOM 0 HE1 HIS A 498 4.986 6.157 -0.106 1.00 15.00 H new ATOM 0 HE2 HIS A 498 2.524 5.837 -0.656 1.00 15.00 H new ATOM 346 N ASN A 499 2.197 6.791 7.060 1.00 15.00 N ATOM 347 CA ASN A 499 2.410 7.334 8.392 1.00 15.00 C ATOM 348 C ASN A 499 3.273 6.401 9.212 1.00 15.00 C ATOM 349 O ASN A 499 4.251 6.814 9.833 1.00 15.00 O ATOM 350 CB ASN A 499 1.080 7.521 9.124 1.00 15.00 C ATOM 351 CG ASN A 499 0.092 8.377 8.362 1.00 15.00 C ATOM 352 OD1 ASN A 499 0.122 9.605 8.439 1.00 15.00 O ATOM 353 ND2 ASN A 499 -0.808 7.729 7.632 1.00 15.00 N ATOM 0 H ASN A 499 1.302 6.321 6.923 1.00 15.00 H new ATOM 0 HA ASN A 499 2.905 8.298 8.276 1.00 15.00 H new ATOM 0 HB2 ASN A 499 0.635 6.543 9.310 1.00 15.00 H new ATOM 0 HB3 ASN A 499 1.269 7.975 10.097 1.00 15.00 H new ATOM 0 HD21 ASN A 499 -1.510 8.250 7.107 1.00 15.00 H new ATOM 0 HD22 ASN A 499 -0.797 6.710 7.596 1.00 15.00 H new ATOM 360 N THR A 500 2.875 5.142 9.234 1.00 15.00 N ATOM 361 CA THR A 500 3.630 4.115 9.922 1.00 15.00 C ATOM 362 C THR A 500 4.802 3.616 9.082 1.00 15.00 C ATOM 363 O THR A 500 5.740 3.019 9.617 1.00 15.00 O ATOM 364 CB THR A 500 2.726 2.951 10.342 1.00 15.00 C ATOM 365 OG1 THR A 500 1.350 3.346 10.256 1.00 15.00 O ATOM 366 CG2 THR A 500 3.029 2.559 11.769 1.00 15.00 C ATOM 0 H THR A 500 2.026 4.806 8.779 1.00 15.00 H new ATOM 0 HA THR A 500 4.042 4.568 10.824 1.00 15.00 H new ATOM 0 HB THR A 500 2.910 2.107 9.677 1.00 15.00 H new ATOM 0 HG1 THR A 500 0.893 2.795 9.587 1.00 15.00 H new ATOM 0 HG21 THR A 500 2.384 1.731 12.064 1.00 15.00 H new ATOM 0 HG22 THR A 500 4.072 2.253 11.849 1.00 15.00 H new ATOM 0 HG23 THR A 500 2.850 3.410 12.426 1.00 15.00 H new ATOM 374 N LYS A 501 4.719 3.852 7.763 1.00 15.00 N ATOM 375 CA LYS A 501 5.731 3.395 6.805 1.00 15.00 C ATOM 376 C LYS A 501 5.626 1.875 6.624 1.00 15.00 C ATOM 377 O LYS A 501 6.593 1.204 6.260 1.00 15.00 O ATOM 378 CB LYS A 501 7.138 3.794 7.286 1.00 15.00 C ATOM 379 CG LYS A 501 8.225 3.672 6.228 1.00 15.00 C ATOM 380 CD LYS A 501 9.609 3.765 6.852 1.00 15.00 C ATOM 381 CE LYS A 501 10.705 3.751 5.798 1.00 15.00 C ATOM 382 NZ LYS A 501 10.722 5.004 4.999 1.00 15.00 N1+ ATOM 0 H LYS A 501 3.949 4.364 7.334 1.00 15.00 H new ATOM 0 HA LYS A 501 5.554 3.872 5.841 1.00 15.00 H new ATOM 0 HB2 LYS A 501 7.108 4.824 7.641 1.00 15.00 H new ATOM 0 HB3 LYS A 501 7.407 3.171 8.139 1.00 15.00 H new ATOM 0 HG2 LYS A 501 8.122 2.722 5.704 1.00 15.00 H new ATOM 0 HG3 LYS A 501 8.104 4.460 5.485 1.00 15.00 H new ATOM 0 HD2 LYS A 501 9.682 4.680 7.440 1.00 15.00 H new ATOM 0 HD3 LYS A 501 9.755 2.932 7.539 1.00 15.00 H new ATOM 0 HE2 LYS A 501 11.672 3.616 6.282 1.00 15.00 H new ATOM 0 HE3 LYS A 501 10.559 2.899 5.134 1.00 15.00 H new ATOM 0 HZ1 LYS A 501 11.580 5.029 4.411 1.00 15.00 H new ATOM 0 HZ2 LYS A 501 9.882 5.037 4.387 1.00 15.00 H new ATOM 0 HZ3 LYS A 501 10.716 5.824 5.639 1.00 15.00 H new ATOM 396 N THR A 502 4.424 1.344 6.816 1.00 15.00 N ATOM 397 CA THR A 502 4.233 -0.100 6.805 1.00 15.00 C ATOM 398 C THR A 502 3.471 -0.581 5.570 1.00 15.00 C ATOM 399 O THR A 502 2.641 0.139 5.005 1.00 15.00 O ATOM 400 CB THR A 502 3.525 -0.599 8.084 1.00 15.00 C ATOM 401 OG1 THR A 502 2.345 0.170 8.357 1.00 15.00 O ATOM 402 CG2 THR A 502 4.462 -0.532 9.277 1.00 15.00 C ATOM 0 H THR A 502 3.575 1.886 6.980 1.00 15.00 H new ATOM 0 HA THR A 502 5.234 -0.529 6.771 1.00 15.00 H new ATOM 0 HB THR A 502 3.235 -1.636 7.914 1.00 15.00 H new ATOM 0 HG1 THR A 502 2.160 0.765 7.601 1.00 15.00 H new ATOM 0 HG21 THR A 502 3.944 -0.888 10.167 1.00 15.00 H new ATOM 0 HG22 THR A 502 5.334 -1.158 9.090 1.00 15.00 H new ATOM 0 HG23 THR A 502 4.782 0.499 9.431 1.00 15.00 H new ATOM 410 N THR A 503 3.779 -1.808 5.163 1.00 15.00 N ATOM 411 CA THR A 503 3.176 -2.434 3.996 1.00 15.00 C ATOM 412 C THR A 503 1.957 -3.272 4.396 1.00 15.00 C ATOM 413 O THR A 503 2.083 -4.226 5.167 1.00 15.00 O ATOM 414 CB THR A 503 4.213 -3.342 3.302 1.00 15.00 C ATOM 415 OG1 THR A 503 4.856 -4.179 4.275 1.00 15.00 O ATOM 416 CG2 THR A 503 5.267 -2.526 2.572 1.00 15.00 C ATOM 0 H THR A 503 4.460 -2.399 5.639 1.00 15.00 H new ATOM 0 HA THR A 503 2.852 -1.649 3.313 1.00 15.00 H new ATOM 0 HB THR A 503 3.683 -3.954 2.572 1.00 15.00 H new ATOM 0 HG1 THR A 503 4.205 -4.447 4.957 1.00 15.00 H new ATOM 0 HG21 THR A 503 5.981 -3.197 2.095 1.00 15.00 H new ATOM 0 HG22 THR A 503 4.787 -1.908 1.813 1.00 15.00 H new ATOM 0 HG23 THR A 503 5.790 -1.887 3.284 1.00 15.00 H new ATOM 424 N THR A 504 0.779 -2.930 3.879 1.00 15.00 N ATOM 425 CA THR A 504 -0.437 -3.651 4.244 1.00 15.00 C ATOM 426 C THR A 504 -1.193 -4.170 3.018 1.00 15.00 C ATOM 427 O THR A 504 -1.215 -3.529 1.969 1.00 15.00 O ATOM 428 CB THR A 504 -1.395 -2.763 5.073 1.00 15.00 C ATOM 429 OG1 THR A 504 -1.749 -1.587 4.340 1.00 15.00 O ATOM 430 CG2 THR A 504 -0.770 -2.354 6.396 1.00 15.00 C ATOM 0 H THR A 504 0.641 -2.168 3.215 1.00 15.00 H new ATOM 0 HA THR A 504 -0.111 -4.500 4.844 1.00 15.00 H new ATOM 0 HB THR A 504 -2.289 -3.353 5.276 1.00 15.00 H new ATOM 0 HG1 THR A 504 -1.300 -1.597 3.469 1.00 15.00 H new ATOM 0 HG21 THR A 504 -1.471 -1.731 6.952 1.00 15.00 H new ATOM 0 HG22 THR A 504 -0.535 -3.245 6.978 1.00 15.00 H new ATOM 0 HG23 THR A 504 0.145 -1.792 6.208 1.00 15.00 H new ATOM 438 N TRP A 505 -1.788 -5.350 3.156 1.00 15.00 N ATOM 439 CA TRP A 505 -2.760 -5.838 2.179 1.00 15.00 C ATOM 440 C TRP A 505 -4.166 -5.504 2.665 1.00 15.00 C ATOM 441 O TRP A 505 -5.154 -5.679 1.949 1.00 15.00 O ATOM 442 CB TRP A 505 -2.669 -7.356 2.003 1.00 15.00 C ATOM 443 CG TRP A 505 -1.467 -7.866 1.262 1.00 15.00 C ATOM 444 CD1 TRP A 505 -0.409 -8.546 1.792 1.00 15.00 C ATOM 445 CD2 TRP A 505 -1.219 -7.778 -0.148 1.00 15.00 C ATOM 446 NE1 TRP A 505 0.470 -8.900 0.800 1.00 15.00 N ATOM 447 CE2 TRP A 505 0.002 -8.435 -0.397 1.00 15.00 C ATOM 448 CE3 TRP A 505 -1.908 -7.212 -1.224 1.00 15.00 C ATOM 449 CZ2 TRP A 505 0.544 -8.545 -1.674 1.00 15.00 C ATOM 450 CZ3 TRP A 505 -1.367 -7.320 -2.492 1.00 15.00 C ATOM 451 CH2 TRP A 505 -0.152 -7.984 -2.706 1.00 15.00 C ATOM 0 H TRP A 505 -1.616 -5.987 3.934 1.00 15.00 H new ATOM 0 HA TRP A 505 -2.543 -5.358 1.225 1.00 15.00 H new ATOM 0 HB2 TRP A 505 -2.684 -7.817 2.991 1.00 15.00 H new ATOM 0 HB3 TRP A 505 -3.563 -7.695 1.480 1.00 15.00 H new ATOM 0 HD1 TRP A 505 -0.282 -8.773 2.840 1.00 15.00 H new ATOM 0 HE1 TRP A 505 1.334 -9.426 0.934 1.00 15.00 H new ATOM 0 HE3 TRP A 505 -2.846 -6.700 -1.068 1.00 15.00 H new ATOM 0 HZ2 TRP A 505 1.481 -9.055 -1.843 1.00 15.00 H new ATOM 0 HZ3 TRP A 505 -1.890 -6.885 -3.331 1.00 15.00 H new ATOM 0 HH2 TRP A 505 0.243 -8.054 -3.709 1.00 15.00 H new ATOM 462 N GLU A 506 -4.237 -5.036 3.903 1.00 15.00 N ATOM 463 CA GLU A 506 -5.505 -4.838 4.585 1.00 15.00 C ATOM 464 C GLU A 506 -6.153 -3.554 4.164 1.00 15.00 C ATOM 465 O GLU A 506 -5.538 -2.489 4.184 1.00 15.00 O ATOM 466 CB GLU A 506 -5.305 -4.849 6.104 1.00 15.00 C ATOM 467 CG GLU A 506 -4.324 -5.907 6.596 1.00 15.00 C ATOM 468 CD GLU A 506 -4.724 -7.316 6.214 1.00 15.00 C ATOM 469 OE1 GLU A 506 -5.614 -7.887 6.872 1.00 15.00 O ATOM 470 OE2 GLU A 506 -4.128 -7.866 5.269 1.00 15.00 O1- ATOM 0 H GLU A 506 -3.420 -4.784 4.460 1.00 15.00 H new ATOM 0 HA GLU A 506 -6.163 -5.661 4.307 1.00 15.00 H new ATOM 0 HB2 GLU A 506 -4.952 -3.867 6.420 1.00 15.00 H new ATOM 0 HB3 GLU A 506 -6.269 -5.012 6.585 1.00 15.00 H new ATOM 0 HG2 GLU A 506 -3.336 -5.694 6.189 1.00 15.00 H new ATOM 0 HG3 GLU A 506 -4.243 -5.841 7.681 1.00 15.00 H new ATOM 477 N ASP A 507 -7.413 -3.660 3.796 1.00 15.00 N ATOM 478 CA ASP A 507 -8.135 -2.502 3.375 1.00 15.00 C ATOM 479 C ASP A 507 -8.708 -1.791 4.594 1.00 15.00 C ATOM 480 O ASP A 507 -9.358 -2.411 5.441 1.00 15.00 O ATOM 481 CB ASP A 507 -9.234 -2.852 2.357 1.00 15.00 C ATOM 482 CG ASP A 507 -10.356 -3.685 2.944 1.00 15.00 C ATOM 483 OD1 ASP A 507 -10.179 -4.912 3.090 1.00 15.00 O1- ATOM 484 OD2 ASP A 507 -11.430 -3.117 3.249 1.00 15.00 O ATOM 0 H ASP A 507 -7.944 -4.531 3.783 1.00 15.00 H new ATOM 0 HA ASP A 507 -7.446 -1.829 2.865 1.00 15.00 H new ATOM 0 HB2 ASP A 507 -9.650 -1.930 1.952 1.00 15.00 H new ATOM 0 HB3 ASP A 507 -8.787 -3.394 1.523 1.00 15.00 H new ATOM 489 N PRO A 508 -8.476 -0.478 4.702 1.00 15.00 N ATOM 490 CA PRO A 508 -8.866 0.309 5.877 1.00 15.00 C ATOM 491 C PRO A 508 -10.357 0.653 5.903 1.00 15.00 C ATOM 492 O PRO A 508 -10.768 1.595 6.584 1.00 15.00 O ATOM 493 CB PRO A 508 -8.017 1.569 5.730 1.00 15.00 C ATOM 494 CG PRO A 508 -7.836 1.737 4.262 1.00 15.00 C ATOM 495 CD PRO A 508 -7.803 0.349 3.681 1.00 15.00 C ATOM 0 HA PRO A 508 -8.705 -0.234 6.808 1.00 15.00 H new ATOM 0 HB2 PRO A 508 -8.514 2.434 6.169 1.00 15.00 H new ATOM 0 HB3 PRO A 508 -7.058 1.461 6.237 1.00 15.00 H new ATOM 0 HG2 PRO A 508 -8.652 2.319 3.833 1.00 15.00 H new ATOM 0 HG3 PRO A 508 -6.913 2.273 4.043 1.00 15.00 H new ATOM 0 HD2 PRO A 508 -8.323 0.304 2.724 1.00 15.00 H new ATOM 0 HD3 PRO A 508 -6.781 0.014 3.505 1.00 15.00 H new ATOM 503 N ARG A 509 -11.155 -0.149 5.197 1.00 15.00 N ATOM 504 CA ARG A 509 -12.606 0.033 5.121 1.00 15.00 C ATOM 505 C ARG A 509 -12.963 1.343 4.425 1.00 15.00 C ATOM 506 O ARG A 509 -13.091 1.332 3.183 1.00 15.00 O ATOM 507 CB ARG A 509 -13.264 -0.041 6.510 1.00 15.00 C ATOM 508 CG ARG A 509 -13.394 -1.460 7.065 1.00 15.00 C ATOM 509 CD ARG A 509 -12.054 -2.054 7.475 1.00 15.00 C ATOM 510 NE ARG A 509 -11.487 -1.382 8.644 1.00 15.00 N ATOM 511 CZ ARG A 509 -10.197 -1.406 8.969 1.00 15.00 C ATOM 512 NH1 ARG A 509 -9.320 -2.023 8.186 1.00 15.00 N1+ ATOM 513 NH2 ARG A 509 -9.787 -0.799 10.073 1.00 15.00 N ATOM 0 H ARG A 509 -10.813 -0.946 4.660 1.00 15.00 H new ATOM 0 HA ARG A 509 -13.001 -0.789 4.524 1.00 15.00 H new ATOM 0 HB2 ARG A 509 -12.681 0.559 7.209 1.00 15.00 H new ATOM 0 HB3 ARG A 509 -14.256 0.408 6.455 1.00 15.00 H new ATOM 0 HG2 ARG A 509 -14.061 -1.449 7.927 1.00 15.00 H new ATOM 0 HG3 ARG A 509 -13.856 -2.099 6.313 1.00 15.00 H new ATOM 0 HD2 ARG A 509 -12.180 -3.115 7.693 1.00 15.00 H new ATOM 0 HD3 ARG A 509 -11.356 -1.981 6.641 1.00 15.00 H new ATOM 0 HE ARG A 509 -12.122 -0.861 9.249 1.00 15.00 H new ATOM 0 HH11 ARG A 509 -9.634 -2.482 7.331 1.00 15.00 H new ATOM 0 HH12 ARG A 509 -8.332 -2.038 8.440 1.00 15.00 H new ATOM 0 HH21 ARG A 509 -10.459 -0.316 10.669 1.00 15.00 H new ATOM 0 HH22 ARG A 509 -8.799 -0.814 10.327 1.00 15.00 H new TER 527 ARG A 509 ATOM 528 N ARG B 925 -1.440 -16.564 1.276 1.00 15.00 N ATOM 529 CA ARG B 925 -1.113 -15.201 0.808 1.00 15.00 C ATOM 530 C ARG B 925 0.376 -14.919 0.964 1.00 15.00 C ATOM 531 O ARG B 925 0.954 -15.151 2.026 1.00 15.00 O ATOM 532 CB ARG B 925 -1.902 -14.160 1.607 1.00 15.00 C ATOM 533 CG ARG B 925 -1.630 -12.732 1.160 1.00 15.00 C ATOM 534 CD ARG B 925 -2.099 -11.720 2.190 1.00 15.00 C ATOM 535 NE ARG B 925 -3.552 -11.700 2.349 1.00 15.00 N ATOM 536 CZ ARG B 925 -4.191 -10.821 3.119 1.00 15.00 C ATOM 537 NH1 ARG B 925 -3.494 -9.965 3.857 1.00 15.00 N1+ ATOM 538 NH2 ARG B 925 -5.517 -10.814 3.171 1.00 15.00 N ATOM 0 HA ARG B 925 -1.383 -15.137 -0.246 1.00 15.00 H new ATOM 0 HB2 ARG B 925 -2.968 -14.368 1.510 1.00 15.00 H new ATOM 0 HB3 ARG B 925 -1.653 -14.257 2.664 1.00 15.00 H new ATOM 0 HG2 ARG B 925 -0.562 -12.603 0.984 1.00 15.00 H new ATOM 0 HG3 ARG B 925 -2.134 -12.546 0.212 1.00 15.00 H new ATOM 0 HD2 ARG B 925 -1.637 -11.947 3.151 1.00 15.00 H new ATOM 0 HD3 ARG B 925 -1.757 -10.727 1.898 1.00 15.00 H new ATOM 0 HE ARG B 925 -4.104 -12.394 1.845 1.00 15.00 H new ATOM 0 HH11 ARG B 925 -2.474 -9.983 3.832 1.00 15.00 H new ATOM 0 HH12 ARG B 925 -3.978 -9.290 4.449 1.00 15.00 H new ATOM 0 HH21 ARG B 925 -6.053 -11.484 2.619 1.00 15.00 H new ATOM 0 HH22 ARG B 925 -6.001 -10.138 3.763 1.00 15.00 H new ATOM 554 N LEU B 926 0.984 -14.407 -0.097 1.00 15.00 N ATOM 555 CA LEU B 926 2.376 -13.987 -0.064 1.00 15.00 C ATOM 556 C LEU B 926 2.486 -12.650 0.676 1.00 15.00 C ATOM 557 O LEU B 926 1.840 -11.667 0.302 1.00 15.00 O ATOM 558 CB LEU B 926 2.906 -13.882 -1.508 1.00 15.00 C ATOM 559 CG LEU B 926 4.423 -13.703 -1.684 1.00 15.00 C ATOM 560 CD1 LEU B 926 4.832 -12.254 -1.480 1.00 15.00 C ATOM 561 CD2 LEU B 926 5.189 -14.615 -0.737 1.00 15.00 C ATOM 0 H LEU B 926 0.528 -14.272 -1.000 1.00 15.00 H new ATOM 0 HA LEU B 926 2.983 -14.718 0.470 1.00 15.00 H new ATOM 0 HB2 LEU B 926 2.607 -14.782 -2.045 1.00 15.00 H new ATOM 0 HB3 LEU B 926 2.407 -13.042 -1.991 1.00 15.00 H new ATOM 0 HG LEU B 926 4.674 -13.982 -2.707 1.00 15.00 H new ATOM 0 HD11 LEU B 926 5.910 -12.158 -1.611 1.00 15.00 H new ATOM 0 HD12 LEU B 926 4.321 -11.626 -2.209 1.00 15.00 H new ATOM 0 HD13 LEU B 926 4.559 -11.937 -0.473 1.00 15.00 H new ATOM 0 HD21 LEU B 926 6.260 -14.471 -0.880 1.00 15.00 H new ATOM 0 HD22 LEU B 926 4.925 -14.375 0.293 1.00 15.00 H new ATOM 0 HD23 LEU B 926 4.932 -15.654 -0.945 1.00 15.00 H new ATOM 573 N ASP B 927 3.288 -12.629 1.740 1.00 15.00 N ATOM 574 CA ASP B 927 3.461 -11.428 2.555 1.00 15.00 C ATOM 575 C ASP B 927 4.087 -10.318 1.722 1.00 15.00 C ATOM 576 O ASP B 927 5.100 -10.535 1.059 1.00 15.00 O ATOM 577 CB ASP B 927 4.332 -11.731 3.780 1.00 15.00 C ATOM 578 CG ASP B 927 4.366 -10.584 4.776 1.00 15.00 C ATOM 579 OD1 ASP B 927 3.450 -10.497 5.622 1.00 15.00 O1- ATOM 580 OD2 ASP B 927 5.314 -9.772 4.734 1.00 15.00 O ATOM 0 H ASP B 927 3.829 -13.433 2.058 1.00 15.00 H new ATOM 0 HA ASP B 927 2.482 -11.098 2.903 1.00 15.00 H new ATOM 0 HB2 ASP B 927 3.955 -12.626 4.276 1.00 15.00 H new ATOM 0 HB3 ASP B 927 5.348 -11.952 3.452 1.00 15.00 H new ATOM 585 N LEU B 928 3.474 -9.138 1.771 1.00 15.00 N ATOM 586 CA LEU B 928 3.875 -7.998 0.944 1.00 15.00 C ATOM 587 C LEU B 928 5.382 -7.741 1.048 1.00 15.00 C ATOM 588 O LEU B 928 5.918 -7.634 2.151 1.00 15.00 O ATOM 589 CB LEU B 928 3.086 -6.759 1.387 1.00 15.00 C ATOM 590 CG LEU B 928 3.131 -5.563 0.432 1.00 15.00 C ATOM 591 CD1 LEU B 928 2.666 -5.963 -0.957 1.00 15.00 C ATOM 592 CD2 LEU B 928 2.269 -4.430 0.965 1.00 15.00 C ATOM 0 H LEU B 928 2.684 -8.943 2.386 1.00 15.00 H new ATOM 0 HA LEU B 928 3.654 -8.221 -0.100 1.00 15.00 H new ATOM 0 HB2 LEU B 928 2.044 -7.047 1.530 1.00 15.00 H new ATOM 0 HB3 LEU B 928 3.464 -6.439 2.358 1.00 15.00 H new ATOM 0 HG LEU B 928 4.164 -5.221 0.364 1.00 15.00 H new ATOM 0 HD11 LEU B 928 2.707 -5.097 -1.618 1.00 15.00 H new ATOM 0 HD12 LEU B 928 3.315 -6.747 -1.346 1.00 15.00 H new ATOM 0 HD13 LEU B 928 1.642 -6.332 -0.906 1.00 15.00 H new ATOM 0 HD21 LEU B 928 2.310 -3.586 0.276 1.00 15.00 H new ATOM 0 HD22 LEU B 928 1.238 -4.771 1.060 1.00 15.00 H new ATOM 0 HD23 LEU B 928 2.640 -4.119 1.942 1.00 15.00 H new ATOM 604 N PRO B 929 6.074 -7.621 -0.106 1.00 15.00 N ATOM 605 CA PRO B 929 7.540 -7.505 -0.152 1.00 15.00 C ATOM 606 C PRO B 929 8.066 -6.350 0.700 1.00 15.00 C ATOM 607 O PRO B 929 7.371 -5.348 0.892 1.00 15.00 O ATOM 608 CB PRO B 929 7.844 -7.251 -1.639 1.00 15.00 C ATOM 609 CG PRO B 929 6.547 -6.848 -2.250 1.00 15.00 C ATOM 610 CD PRO B 929 5.485 -7.545 -1.455 1.00 15.00 C ATOM 0 HA PRO B 929 8.022 -8.397 0.248 1.00 15.00 H new ATOM 0 HB2 PRO B 929 8.593 -6.468 -1.758 1.00 15.00 H new ATOM 0 HB3 PRO B 929 8.241 -8.147 -2.117 1.00 15.00 H new ATOM 0 HG2 PRO B 929 6.417 -5.766 -2.212 1.00 15.00 H new ATOM 0 HG3 PRO B 929 6.503 -7.138 -3.300 1.00 15.00 H new ATOM 0 HD2 PRO B 929 4.549 -6.986 -1.455 1.00 15.00 H new ATOM 0 HD3 PRO B 929 5.266 -8.535 -1.856 1.00 15.00 H new ATOM 618 N PRO B 930 9.307 -6.481 1.209 1.00 15.00 N ATOM 619 CA PRO B 930 9.963 -5.434 1.997 1.00 15.00 C ATOM 620 C PRO B 930 9.868 -4.084 1.302 1.00 15.00 C ATOM 621 O PRO B 930 10.187 -3.966 0.117 1.00 15.00 O ATOM 622 CB PRO B 930 11.428 -5.895 2.084 1.00 15.00 C ATOM 623 CG PRO B 930 11.546 -7.062 1.155 1.00 15.00 C ATOM 624 CD PRO B 930 10.172 -7.655 1.052 1.00 15.00 C ATOM 0 HA PRO B 930 9.502 -5.302 2.976 1.00 15.00 H new ATOM 0 HB2 PRO B 930 12.108 -5.094 1.793 1.00 15.00 H new ATOM 0 HB3 PRO B 930 11.688 -6.179 3.104 1.00 15.00 H new ATOM 0 HG2 PRO B 930 11.908 -6.746 0.177 1.00 15.00 H new ATOM 0 HG3 PRO B 930 12.258 -7.793 1.537 1.00 15.00 H new ATOM 0 HD2 PRO B 930 10.014 -8.150 0.094 1.00 15.00 H new ATOM 0 HD3 PRO B 930 9.992 -8.399 1.828 1.00 15.00 H new ATOM 632 N TYR B 931 9.421 -3.075 2.038 1.00 15.00 N ATOM 633 CA TYR B 931 9.101 -1.786 1.446 1.00 15.00 C ATOM 634 C TYR B 931 10.320 -1.156 0.778 1.00 15.00 C ATOM 635 O TYR B 931 11.334 -0.877 1.423 1.00 15.00 O ATOM 636 CB TYR B 931 8.546 -0.849 2.529 1.00 15.00 C ATOM 637 CG TYR B 931 7.961 0.456 2.014 1.00 15.00 C ATOM 638 CD1 TYR B 931 7.443 0.563 0.728 1.00 15.00 C ATOM 639 CD2 TYR B 931 7.920 1.583 2.828 1.00 15.00 C ATOM 640 CE1 TYR B 931 6.906 1.751 0.271 1.00 15.00 C ATOM 641 CE2 TYR B 931 7.384 2.773 2.377 1.00 15.00 C ATOM 642 CZ TYR B 931 6.879 2.851 1.096 1.00 15.00 C ATOM 643 OH TYR B 931 6.346 4.033 0.636 1.00 15.00 O ATOM 0 H TYR B 931 9.272 -3.126 3.046 1.00 15.00 H new ATOM 0 HA TYR B 931 8.348 -1.942 0.673 1.00 15.00 H new ATOM 0 HB2 TYR B 931 7.775 -1.380 3.087 1.00 15.00 H new ATOM 0 HB3 TYR B 931 9.346 -0.618 3.233 1.00 15.00 H new ATOM 0 HD1 TYR B 931 7.461 -0.297 0.075 1.00 15.00 H new ATOM 0 HD2 TYR B 931 8.315 1.526 3.832 1.00 15.00 H new ATOM 0 HE1 TYR B 931 6.509 1.816 -0.731 1.00 15.00 H new ATOM 0 HE2 TYR B 931 7.360 3.638 3.024 1.00 15.00 H new ATOM 0 HH TYR B 931 5.842 3.866 -0.188 1.00 15.00 H new ATOM 653 N GLU B 932 10.190 -0.931 -0.518 1.00 15.00 N ATOM 654 CA GLU B 932 11.119 -0.115 -1.278 1.00 15.00 C ATOM 655 C GLU B 932 10.397 1.178 -1.586 1.00 15.00 C ATOM 656 O GLU B 932 9.274 1.134 -2.090 1.00 15.00 O ATOM 657 CB GLU B 932 11.506 -0.796 -2.596 1.00 15.00 C ATOM 658 CG GLU B 932 12.074 -2.196 -2.445 1.00 15.00 C ATOM 659 CD GLU B 932 12.377 -2.833 -3.788 1.00 15.00 C ATOM 660 OE1 GLU B 932 11.465 -3.440 -4.387 1.00 15.00 O1- ATOM 661 OE2 GLU B 932 13.525 -2.711 -4.267 1.00 15.00 O ATOM 0 H GLU B 932 9.428 -1.314 -1.078 1.00 15.00 H new ATOM 0 HA GLU B 932 12.034 0.045 -0.707 1.00 15.00 H new ATOM 0 HB2 GLU B 932 10.626 -0.843 -3.237 1.00 15.00 H new ATOM 0 HB3 GLU B 932 12.240 -0.174 -3.108 1.00 15.00 H new ATOM 0 HG2 GLU B 932 12.986 -2.155 -1.849 1.00 15.00 H new ATOM 0 HG3 GLU B 932 11.364 -2.819 -1.900 1.00 15.00 H new ATOM 668 N THR B 933 10.986 2.321 -1.289 1.00 15.00 N ATOM 669 CA THR B 933 10.238 3.542 -1.459 1.00 15.00 C ATOM 670 C THR B 933 10.049 3.866 -2.934 1.00 15.00 C ATOM 671 O THR B 933 10.998 4.044 -3.700 1.00 15.00 O ATOM 672 CB THR B 933 10.861 4.743 -0.727 1.00 15.00 C ATOM 673 OG1 THR B 933 11.132 4.395 0.640 1.00 15.00 O ATOM 674 CG2 THR B 933 9.901 5.929 -0.767 1.00 15.00 C ATOM 0 H THR B 933 11.940 2.426 -0.943 1.00 15.00 H new ATOM 0 HA THR B 933 9.265 3.363 -1.002 1.00 15.00 H new ATOM 0 HB THR B 933 11.793 5.014 -1.223 1.00 15.00 H new ATOM 0 HG1 THR B 933 11.530 5.163 1.100 1.00 15.00 H new ATOM 0 HG21 THR B 933 10.348 6.776 -0.247 1.00 15.00 H new ATOM 0 HG22 THR B 933 9.703 6.202 -1.803 1.00 15.00 H new ATOM 0 HG23 THR B 933 8.965 5.656 -0.279 1.00 15.00 H new ATOM 682 N PHE B 934 8.789 3.919 -3.286 1.00 15.00 N ATOM 683 CA PHE B 934 8.314 4.326 -4.587 1.00 15.00 C ATOM 684 C PHE B 934 7.927 5.804 -4.471 1.00 15.00 C ATOM 685 O PHE B 934 8.118 6.393 -3.406 1.00 15.00 O ATOM 686 CB PHE B 934 7.128 3.443 -5.014 1.00 15.00 C ATOM 687 CG PHE B 934 5.908 3.724 -4.210 1.00 15.00 C ATOM 688 CD1 PHE B 934 5.681 3.104 -2.991 1.00 15.00 C ATOM 689 CD2 PHE B 934 5.030 4.686 -4.644 1.00 15.00 C ATOM 690 CE1 PHE B 934 4.598 3.459 -2.234 1.00 15.00 C ATOM 691 CE2 PHE B 934 3.942 5.027 -3.901 1.00 15.00 C ATOM 692 CZ PHE B 934 3.730 4.421 -2.695 1.00 15.00 C ATOM 0 H PHE B 934 8.034 3.669 -2.648 1.00 15.00 H new ATOM 0 HA PHE B 934 9.077 4.206 -5.356 1.00 15.00 H new ATOM 0 HB2 PHE B 934 6.913 3.610 -6.070 1.00 15.00 H new ATOM 0 HB3 PHE B 934 7.400 2.393 -4.906 1.00 15.00 H new ATOM 0 HD1 PHE B 934 6.359 2.341 -2.639 1.00 15.00 H new ATOM 0 HD2 PHE B 934 5.205 5.179 -5.589 1.00 15.00 H new ATOM 0 HE1 PHE B 934 4.426 2.986 -1.279 1.00 15.00 H new ATOM 0 HE2 PHE B 934 3.250 5.773 -4.263 1.00 15.00 H new ATOM 0 HZ PHE B 934 2.874 4.700 -2.099 1.00 15.00 H new ATOM 702 N GLU B 935 7.426 6.405 -5.545 1.00 15.00 N ATOM 703 CA GLU B 935 7.164 7.851 -5.581 1.00 15.00 C ATOM 704 C GLU B 935 6.393 8.335 -4.346 1.00 15.00 C ATOM 705 O GLU B 935 5.444 7.699 -3.890 1.00 15.00 O ATOM 706 CB GLU B 935 6.328 8.188 -6.821 1.00 15.00 C ATOM 707 CG GLU B 935 5.025 7.390 -6.930 1.00 15.00 C ATOM 708 CD GLU B 935 5.164 6.189 -7.846 1.00 15.00 C ATOM 709 OE1 GLU B 935 6.006 5.312 -7.567 1.00 15.00 O1- ATOM 710 OE2 GLU B 935 4.450 6.133 -8.872 1.00 15.00 O ATOM 0 H GLU B 935 7.190 5.916 -6.409 1.00 15.00 H new ATOM 0 HA GLU B 935 8.133 8.350 -5.604 1.00 15.00 H new ATOM 0 HB2 GLU B 935 6.091 9.252 -6.808 1.00 15.00 H new ATOM 0 HB3 GLU B 935 6.929 8.006 -7.712 1.00 15.00 H new ATOM 0 HG2 GLU B 935 4.722 7.055 -5.938 1.00 15.00 H new ATOM 0 HG3 GLU B 935 4.233 8.040 -7.303 1.00 15.00 H new ATOM 717 N ASP B 936 6.810 9.486 -3.827 1.00 15.00 N ATOM 718 CA ASP B 936 6.240 10.042 -2.605 1.00 15.00 C ATOM 719 C ASP B 936 4.757 10.356 -2.782 1.00 15.00 C ATOM 720 O ASP B 936 4.322 10.792 -3.852 1.00 15.00 O ATOM 721 CB ASP B 936 7.005 11.303 -2.180 1.00 15.00 C ATOM 722 CG ASP B 936 6.879 12.445 -3.170 1.00 15.00 C ATOM 723 OD1 ASP B 936 7.544 12.402 -4.228 1.00 15.00 O ATOM 724 OD2 ASP B 936 6.138 13.410 -2.886 1.00 15.00 O1- ATOM 0 H ASP B 936 7.548 10.056 -4.239 1.00 15.00 H new ATOM 0 HA ASP B 936 6.336 9.292 -1.820 1.00 15.00 H new ATOM 0 HB2 ASP B 936 6.637 11.632 -1.208 1.00 15.00 H new ATOM 0 HB3 ASP B 936 8.059 11.055 -2.055 1.00 15.00 H new ATOM 729 N LEU B 937 3.999 10.137 -1.713 1.00 15.00 N ATOM 730 CA LEU B 937 2.553 10.318 -1.724 1.00 15.00 C ATOM 731 C LEU B 937 2.171 11.776 -1.989 1.00 15.00 C ATOM 732 O LEU B 937 2.705 12.704 -1.377 1.00 15.00 O ATOM 733 CB LEU B 937 1.912 9.767 -0.419 1.00 15.00 C ATOM 734 CG LEU B 937 2.192 10.477 0.930 1.00 15.00 C ATOM 735 CD1 LEU B 937 3.660 10.836 1.115 1.00 15.00 C ATOM 736 CD2 LEU B 937 1.303 11.703 1.106 1.00 15.00 C ATOM 0 H LEU B 937 4.370 9.829 -0.814 1.00 15.00 H new ATOM 0 HA LEU B 937 2.147 9.736 -2.551 1.00 15.00 H new ATOM 0 HB2 LEU B 937 0.832 9.758 -0.565 1.00 15.00 H new ATOM 0 HB3 LEU B 937 2.228 8.729 -0.313 1.00 15.00 H new ATOM 0 HG LEU B 937 1.945 9.759 1.712 1.00 15.00 H new ATOM 0 HD11 LEU B 937 3.795 11.331 2.077 1.00 15.00 H new ATOM 0 HD12 LEU B 937 4.263 9.928 1.086 1.00 15.00 H new ATOM 0 HD13 LEU B 937 3.974 11.506 0.315 1.00 15.00 H new ATOM 0 HD21 LEU B 937 1.524 12.178 2.062 1.00 15.00 H new ATOM 0 HD22 LEU B 937 1.492 12.409 0.297 1.00 15.00 H new ATOM 0 HD23 LEU B 937 0.256 11.399 1.085 1.00 15.00 H new HETATM 748 N NH2 B 938 1.275 11.977 -2.944 1.00 15.00 N TER 751 NH2 B 938