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 500 THR OG1 : rot -62:sc= 1.17 USER MOD Set 1.2: A 502 THR OG1 : rot 99:sc= 1.25 USER MOD Single : A 485 MET CE :methyl -122:sc= -0.781 (180deg=-3.26!) USER MOD Single : A 490 ASN : amide:sc= -2.32! C(o=-2.3!,f=-7.4!) USER MOD Single : A 498 HIS : no HD1:sc= -0.835 K(o=-0.83,f=-3.6!) USER MOD Single : A 499 ASN : amide:sc= -1.33 K(o=-1.3,f=-2.8!) USER MOD Single : A 501 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.016) USER MOD Single : A 503 THR OG1 : rot 176:sc= -0.752 USER MOD Single : A 504 THR OG1 : rot -117:sc= 1.03 USER MOD Single : B 931 TYR OH : rot 163:sc= -0.453 USER MOD Single : B 933 THR OG1 : rot -53:sc= 0.615 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 478 -12.685 9.021 -0.405 1.00 15.00 N ATOM 2 CA PHE A 478 -12.838 7.627 0.074 1.00 15.00 C ATOM 3 C PHE A 478 -11.542 7.119 0.690 1.00 15.00 C ATOM 4 O PHE A 478 -11.558 6.331 1.636 1.00 15.00 O ATOM 5 CB PHE A 478 -13.256 6.709 -1.083 1.00 15.00 C ATOM 6 CG PHE A 478 -13.242 5.244 -0.739 1.00 15.00 C ATOM 7 CD1 PHE A 478 -14.245 4.690 0.039 1.00 15.00 C ATOM 8 CD2 PHE A 478 -12.222 4.421 -1.196 1.00 15.00 C ATOM 9 CE1 PHE A 478 -14.232 3.345 0.356 1.00 15.00 C ATOM 10 CE2 PHE A 478 -12.205 3.076 -0.881 1.00 15.00 C ATOM 11 CZ PHE A 478 -13.210 2.537 -0.105 1.00 15.00 C ATOM 0 HA PHE A 478 -13.614 7.617 0.839 1.00 15.00 H new ATOM 0 HB2 PHE A 478 -14.259 6.986 -1.408 1.00 15.00 H new ATOM 0 HB3 PHE A 478 -12.589 6.880 -1.928 1.00 15.00 H new ATOM 0 HD1 PHE A 478 -15.046 5.316 0.402 1.00 15.00 H new ATOM 0 HD2 PHE A 478 -11.433 4.837 -1.805 1.00 15.00 H new ATOM 0 HE1 PHE A 478 -15.020 2.926 0.964 1.00 15.00 H new ATOM 0 HE2 PHE A 478 -11.405 2.447 -1.242 1.00 15.00 H new ATOM 0 HZ PHE A 478 -13.198 1.486 0.142 1.00 15.00 H new ATOM 21 N LEU A 479 -10.422 7.554 0.143 1.00 15.00 N ATOM 22 CA LEU A 479 -9.131 7.070 0.587 1.00 15.00 C ATOM 23 C LEU A 479 -8.382 8.175 1.320 1.00 15.00 C ATOM 24 O LEU A 479 -8.247 9.284 0.803 1.00 15.00 O ATOM 25 CB LEU A 479 -8.329 6.585 -0.621 1.00 15.00 C ATOM 26 CG LEU A 479 -7.241 5.555 -0.319 1.00 15.00 C ATOM 27 CD1 LEU A 479 -7.860 4.289 0.248 1.00 15.00 C ATOM 28 CD2 LEU A 479 -6.459 5.235 -1.581 1.00 15.00 C ATOM 0 H LEU A 479 -10.382 8.242 -0.609 1.00 15.00 H new ATOM 0 HA LEU A 479 -9.271 6.238 1.277 1.00 15.00 H new ATOM 0 HB2 LEU A 479 -9.021 6.155 -1.345 1.00 15.00 H new ATOM 0 HB3 LEU A 479 -7.865 7.449 -1.097 1.00 15.00 H new ATOM 0 HG LEU A 479 -6.558 5.973 0.421 1.00 15.00 H new ATOM 0 HD11 LEU A 479 -7.075 3.563 0.459 1.00 15.00 H new ATOM 0 HD12 LEU A 479 -8.393 4.525 1.169 1.00 15.00 H new ATOM 0 HD13 LEU A 479 -8.557 3.869 -0.477 1.00 15.00 H new ATOM 0 HD21 LEU A 479 -5.687 4.500 -1.354 1.00 15.00 H new ATOM 0 HD22 LEU A 479 -7.134 4.830 -2.335 1.00 15.00 H new ATOM 0 HD23 LEU A 479 -5.994 6.144 -1.961 1.00 15.00 H new ATOM 40 N PRO A 480 -7.916 7.887 2.546 1.00 15.00 N ATOM 41 CA PRO A 480 -7.112 8.826 3.341 1.00 15.00 C ATOM 42 C PRO A 480 -5.917 9.365 2.555 1.00 15.00 C ATOM 43 O PRO A 480 -5.309 8.638 1.772 1.00 15.00 O ATOM 44 CB PRO A 480 -6.642 7.969 4.516 1.00 15.00 C ATOM 45 CG PRO A 480 -7.691 6.923 4.660 1.00 15.00 C ATOM 46 CD PRO A 480 -8.150 6.619 3.264 1.00 15.00 C ATOM 0 HA PRO A 480 -7.677 9.709 3.639 1.00 15.00 H new ATOM 0 HB2 PRO A 480 -5.665 7.527 4.319 1.00 15.00 H new ATOM 0 HB3 PRO A 480 -6.546 8.562 5.426 1.00 15.00 H new ATOM 0 HG2 PRO A 480 -7.292 6.032 5.145 1.00 15.00 H new ATOM 0 HG3 PRO A 480 -8.517 7.278 5.276 1.00 15.00 H new ATOM 0 HD2 PRO A 480 -7.584 5.798 2.824 1.00 15.00 H new ATOM 0 HD3 PRO A 480 -9.201 6.331 3.240 1.00 15.00 H new ATOM 54 N PRO A 481 -5.544 10.635 2.790 1.00 15.00 N ATOM 55 CA PRO A 481 -4.516 11.334 2.000 1.00 15.00 C ATOM 56 C PRO A 481 -3.177 10.598 1.920 1.00 15.00 C ATOM 57 O PRO A 481 -2.455 10.728 0.934 1.00 15.00 O ATOM 58 CB PRO A 481 -4.349 12.669 2.731 1.00 15.00 C ATOM 59 CG PRO A 481 -5.639 12.870 3.444 1.00 15.00 C ATOM 60 CD PRO A 481 -6.099 11.499 3.848 1.00 15.00 C ATOM 0 HA PRO A 481 -4.826 11.425 0.959 1.00 15.00 H new ATOM 0 HB2 PRO A 481 -3.512 12.637 3.428 1.00 15.00 H new ATOM 0 HB3 PRO A 481 -4.151 13.482 2.032 1.00 15.00 H new ATOM 0 HG2 PRO A 481 -5.509 13.512 4.315 1.00 15.00 H new ATOM 0 HG3 PRO A 481 -6.372 13.354 2.798 1.00 15.00 H new ATOM 0 HD2 PRO A 481 -5.724 11.222 4.833 1.00 15.00 H new ATOM 0 HD3 PRO A 481 -7.186 11.435 3.892 1.00 15.00 H new ATOM 68 N GLY A 482 -2.830 9.851 2.963 1.00 15.00 N ATOM 69 CA GLY A 482 -1.574 9.122 2.948 1.00 15.00 C ATOM 70 C GLY A 482 -1.742 7.655 2.636 1.00 15.00 C ATOM 71 O GLY A 482 -0.751 6.944 2.504 1.00 15.00 O ATOM 0 H GLY A 482 -3.388 9.737 3.809 1.00 15.00 H new ATOM 0 HA2 GLY A 482 -0.910 9.570 2.209 1.00 15.00 H new ATOM 0 HA3 GLY A 482 -1.089 9.227 3.918 1.00 15.00 H new ATOM 75 N TRP A 483 -2.981 7.192 2.533 1.00 15.00 N ATOM 76 CA TRP A 483 -3.233 5.823 2.112 1.00 15.00 C ATOM 77 C TRP A 483 -3.360 5.798 0.614 1.00 15.00 C ATOM 78 O TRP A 483 -4.239 6.433 0.039 1.00 15.00 O ATOM 79 CB TRP A 483 -4.475 5.226 2.780 1.00 15.00 C ATOM 80 CG TRP A 483 -4.226 4.852 4.204 1.00 15.00 C ATOM 81 CD1 TRP A 483 -4.148 5.712 5.256 1.00 15.00 C ATOM 82 CD2 TRP A 483 -4.004 3.533 4.741 1.00 15.00 C ATOM 83 NE1 TRP A 483 -3.885 5.027 6.411 1.00 15.00 N ATOM 84 CE2 TRP A 483 -3.791 3.689 6.126 1.00 15.00 C ATOM 85 CE3 TRP A 483 -3.959 2.233 4.198 1.00 15.00 C ATOM 86 CZ2 TRP A 483 -3.534 2.609 6.969 1.00 15.00 C ATOM 87 CZ3 TRP A 483 -3.707 1.169 5.040 1.00 15.00 C ATOM 88 CH2 TRP A 483 -3.496 1.362 6.409 1.00 15.00 C ATOM 0 H TRP A 483 -3.818 7.739 2.733 1.00 15.00 H new ATOM 0 HA TRP A 483 -2.394 5.202 2.426 1.00 15.00 H new ATOM 0 HB2 TRP A 483 -5.292 5.946 2.733 1.00 15.00 H new ATOM 0 HB3 TRP A 483 -4.795 4.344 2.225 1.00 15.00 H new ATOM 0 HD1 TRP A 483 -4.275 6.782 5.189 1.00 15.00 H new ATOM 0 HE1 TRP A 483 -3.776 5.445 7.335 1.00 15.00 H new ATOM 0 HE3 TRP A 483 -4.119 2.072 3.142 1.00 15.00 H new ATOM 0 HZ2 TRP A 483 -3.371 2.752 8.027 1.00 15.00 H new ATOM 0 HZ3 TRP A 483 -3.672 0.169 4.634 1.00 15.00 H new ATOM 0 HH2 TRP A 483 -3.299 0.507 7.038 1.00 15.00 H new ATOM 99 N GLU A 484 -2.450 5.094 -0.006 1.00 15.00 N ATOM 100 CA GLU A 484 -2.317 5.119 -1.438 1.00 15.00 C ATOM 101 C GLU A 484 -2.447 3.727 -2.033 1.00 15.00 C ATOM 102 O GLU A 484 -1.772 2.789 -1.607 1.00 15.00 O ATOM 103 CB GLU A 484 -0.967 5.728 -1.778 1.00 15.00 C ATOM 104 CG GLU A 484 -1.001 7.236 -1.906 1.00 15.00 C ATOM 105 CD GLU A 484 0.376 7.799 -2.121 1.00 15.00 C ATOM 106 OE1 GLU A 484 1.209 7.104 -2.746 1.00 15.00 O ATOM 107 OE2 GLU A 484 0.650 8.911 -1.631 1.00 15.00 O1- ATOM 0 H GLU A 484 -1.781 4.487 0.468 1.00 15.00 H new ATOM 0 HA GLU A 484 -3.119 5.720 -1.867 1.00 15.00 H new ATOM 0 HB2 GLU A 484 -0.248 5.453 -1.006 1.00 15.00 H new ATOM 0 HB3 GLU A 484 -0.609 5.300 -2.714 1.00 15.00 H new ATOM 0 HG2 GLU A 484 -1.645 7.518 -2.739 1.00 15.00 H new ATOM 0 HG3 GLU A 484 -1.437 7.669 -1.006 1.00 15.00 H new ATOM 114 N MET A 485 -3.324 3.606 -3.016 1.00 15.00 N ATOM 115 CA MET A 485 -3.499 2.356 -3.734 1.00 15.00 C ATOM 116 C MET A 485 -2.568 2.331 -4.930 1.00 15.00 C ATOM 117 O MET A 485 -2.791 3.024 -5.919 1.00 15.00 O ATOM 118 CB MET A 485 -4.952 2.169 -4.182 1.00 15.00 C ATOM 119 CG MET A 485 -5.906 1.948 -3.032 1.00 15.00 C ATOM 120 SD MET A 485 -7.601 1.638 -3.563 1.00 15.00 S ATOM 121 CE MET A 485 -8.001 3.193 -4.355 1.00 15.00 C ATOM 0 H MET A 485 -3.928 4.363 -3.336 1.00 15.00 H new ATOM 0 HA MET A 485 -3.255 1.532 -3.064 1.00 15.00 H new ATOM 0 HB2 MET A 485 -5.268 3.048 -4.744 1.00 15.00 H new ATOM 0 HB3 MET A 485 -5.009 1.319 -4.862 1.00 15.00 H new ATOM 0 HG2 MET A 485 -5.558 1.103 -2.437 1.00 15.00 H new ATOM 0 HG3 MET A 485 -5.890 2.823 -2.382 1.00 15.00 H new ATOM 0 HE1 MET A 485 -8.875 3.632 -3.873 1.00 15.00 H new ATOM 0 HE2 MET A 485 -7.156 3.875 -4.265 1.00 15.00 H new ATOM 0 HE3 MET A 485 -8.217 3.019 -5.409 1.00 15.00 H new ATOM 131 N ARG A 486 -1.508 1.561 -4.816 1.00 15.00 N ATOM 132 CA ARG A 486 -0.482 1.526 -5.846 1.00 15.00 C ATOM 133 C ARG A 486 -0.157 0.079 -6.189 1.00 15.00 C ATOM 134 O ARG A 486 -0.259 -0.809 -5.341 1.00 15.00 O ATOM 135 CB ARG A 486 0.754 2.329 -5.408 1.00 15.00 C ATOM 136 CG ARG A 486 1.771 1.563 -4.582 1.00 15.00 C ATOM 137 CD ARG A 486 2.894 1.017 -5.456 1.00 15.00 C ATOM 138 NE ARG A 486 3.605 2.083 -6.163 1.00 15.00 N ATOM 139 CZ ARG A 486 4.025 1.987 -7.426 1.00 15.00 C ATOM 140 NH1 ARG A 486 3.802 0.880 -8.123 1.00 15.00 N1+ ATOM 141 NH2 ARG A 486 4.676 2.991 -7.994 1.00 15.00 N ATOM 0 H ARG A 486 -1.330 0.948 -4.020 1.00 15.00 H new ATOM 0 HA ARG A 486 -0.851 2.004 -6.754 1.00 15.00 H new ATOM 0 HB2 ARG A 486 1.251 2.713 -6.299 1.00 15.00 H new ATOM 0 HB3 ARG A 486 0.420 3.192 -4.832 1.00 15.00 H new ATOM 0 HG2 ARG A 486 2.188 2.217 -3.816 1.00 15.00 H new ATOM 0 HG3 ARG A 486 1.277 0.741 -4.064 1.00 15.00 H new ATOM 0 HD2 ARG A 486 3.598 0.460 -4.837 1.00 15.00 H new ATOM 0 HD3 ARG A 486 2.481 0.314 -6.180 1.00 15.00 H new ATOM 0 HE ARG A 486 3.791 2.951 -5.660 1.00 15.00 H new ATOM 0 HH11 ARG A 486 3.308 0.098 -7.694 1.00 15.00 H new ATOM 0 HH12 ARG A 486 4.125 0.811 -9.088 1.00 15.00 H new ATOM 0 HH21 ARG A 486 4.859 3.844 -7.466 1.00 15.00 H new ATOM 0 HH22 ARG A 486 4.994 2.911 -8.960 1.00 15.00 H new ATOM 155 N ILE A 487 0.249 -0.157 -7.423 1.00 15.00 N ATOM 156 CA ILE A 487 0.244 -1.499 -7.980 1.00 15.00 C ATOM 157 C ILE A 487 1.554 -2.248 -7.718 1.00 15.00 C ATOM 158 O ILE A 487 2.626 -1.652 -7.589 1.00 15.00 O ATOM 159 CB ILE A 487 -0.023 -1.431 -9.506 1.00 15.00 C ATOM 160 CG1 ILE A 487 -1.341 -0.703 -9.783 1.00 15.00 C ATOM 161 CG2 ILE A 487 -0.057 -2.819 -10.130 1.00 15.00 C ATOM 162 CD1 ILE A 487 -2.558 -1.439 -9.265 1.00 15.00 C ATOM 0 H ILE A 487 0.587 0.564 -8.060 1.00 15.00 H new ATOM 0 HA ILE A 487 -0.552 -2.053 -7.482 1.00 15.00 H new ATOM 0 HB ILE A 487 0.798 -0.876 -9.960 1.00 15.00 H new ATOM 0 HG12 ILE A 487 -1.303 0.286 -9.327 1.00 15.00 H new ATOM 0 HG13 ILE A 487 -1.446 -0.555 -10.858 1.00 15.00 H new ATOM 0 HG21 ILE A 487 -0.246 -2.732 -11.200 1.00 15.00 H new ATOM 0 HG22 ILE A 487 0.901 -3.313 -9.970 1.00 15.00 H new ATOM 0 HG23 ILE A 487 -0.850 -3.406 -9.668 1.00 15.00 H new ATOM 0 HD11 ILE A 487 -3.456 -0.866 -9.496 1.00 15.00 H new ATOM 0 HD12 ILE A 487 -2.620 -2.418 -9.740 1.00 15.00 H new ATOM 0 HD13 ILE A 487 -2.475 -1.564 -8.185 1.00 15.00 H new ATOM 174 N ALA A 488 1.418 -3.564 -7.616 1.00 15.00 N ATOM 175 CA ALA A 488 2.515 -4.492 -7.452 1.00 15.00 C ATOM 176 C ALA A 488 2.995 -4.911 -8.833 1.00 15.00 C ATOM 177 O ALA A 488 2.198 -4.908 -9.770 1.00 15.00 O ATOM 178 CB ALA A 488 2.076 -5.718 -6.666 1.00 15.00 C ATOM 0 H ALA A 488 0.508 -4.024 -7.647 1.00 15.00 H new ATOM 0 HA ALA A 488 3.319 -4.009 -6.897 1.00 15.00 H new ATOM 0 HB1 ALA A 488 2.919 -6.401 -6.556 1.00 15.00 H new ATOM 0 HB2 ALA A 488 1.726 -5.412 -5.680 1.00 15.00 H new ATOM 0 HB3 ALA A 488 1.268 -6.221 -7.198 1.00 15.00 H new ATOM 184 N PRO A 489 4.288 -5.244 -8.998 1.00 15.00 N ATOM 185 CA PRO A 489 4.873 -5.596 -10.313 1.00 15.00 C ATOM 186 C PRO A 489 4.170 -6.763 -11.027 1.00 15.00 C ATOM 187 O PRO A 489 4.592 -7.186 -12.102 1.00 15.00 O ATOM 188 CB PRO A 489 6.313 -5.989 -9.968 1.00 15.00 C ATOM 189 CG PRO A 489 6.598 -5.308 -8.676 1.00 15.00 C ATOM 190 CD PRO A 489 5.298 -5.291 -7.924 1.00 15.00 C ATOM 0 HA PRO A 489 4.779 -4.762 -11.008 1.00 15.00 H new ATOM 0 HB2 PRO A 489 6.416 -7.070 -9.876 1.00 15.00 H new ATOM 0 HB3 PRO A 489 7.007 -5.668 -10.745 1.00 15.00 H new ATOM 0 HG2 PRO A 489 7.367 -5.840 -8.115 1.00 15.00 H new ATOM 0 HG3 PRO A 489 6.967 -4.296 -8.841 1.00 15.00 H new ATOM 0 HD2 PRO A 489 5.182 -6.178 -7.301 1.00 15.00 H new ATOM 0 HD3 PRO A 489 5.225 -4.426 -7.265 1.00 15.00 H new ATOM 198 N ASN A 490 3.111 -7.278 -10.428 1.00 15.00 N ATOM 199 CA ASN A 490 2.345 -8.371 -11.007 1.00 15.00 C ATOM 200 C ASN A 490 0.913 -7.936 -11.341 1.00 15.00 C ATOM 201 O ASN A 490 0.086 -8.757 -11.742 1.00 15.00 O ATOM 202 CB ASN A 490 2.345 -9.573 -10.053 1.00 15.00 C ATOM 203 CG ASN A 490 2.058 -9.190 -8.610 1.00 15.00 C ATOM 204 OD1 ASN A 490 1.280 -8.281 -8.331 1.00 15.00 O ATOM 205 ND2 ASN A 490 2.717 -9.863 -7.678 1.00 15.00 N ATOM 0 H ASN A 490 2.757 -6.952 -9.528 1.00 15.00 H new ATOM 0 HA ASN A 490 2.820 -8.665 -11.943 1.00 15.00 H new ATOM 0 HB2 ASN A 490 1.598 -10.294 -10.387 1.00 15.00 H new ATOM 0 HB3 ASN A 490 3.314 -10.070 -10.105 1.00 15.00 H new ATOM 0 HD21 ASN A 490 2.586 -9.632 -6.693 1.00 15.00 H new ATOM 0 HD22 ASN A 490 3.355 -10.612 -7.945 1.00 15.00 H new ATOM 212 N GLY A 491 0.629 -6.638 -11.197 1.00 15.00 N ATOM 213 CA GLY A 491 -0.685 -6.122 -11.554 1.00 15.00 C ATOM 214 C GLY A 491 -1.655 -6.155 -10.390 1.00 15.00 C ATOM 215 O GLY A 491 -2.846 -6.406 -10.574 1.00 15.00 O ATOM 0 H GLY A 491 1.282 -5.940 -10.842 1.00 15.00 H new ATOM 0 HA2 GLY A 491 -0.585 -5.097 -11.911 1.00 15.00 H new ATOM 0 HA3 GLY A 491 -1.091 -6.708 -12.378 1.00 15.00 H new ATOM 219 N ARG A 492 -1.145 -5.901 -9.195 1.00 15.00 N ATOM 220 CA ARG A 492 -1.921 -6.065 -7.970 1.00 15.00 C ATOM 221 C ARG A 492 -1.735 -4.870 -7.024 1.00 15.00 C ATOM 222 O ARG A 492 -0.627 -4.552 -6.661 1.00 15.00 O ATOM 223 CB ARG A 492 -1.451 -7.347 -7.293 1.00 15.00 C ATOM 224 CG ARG A 492 -1.864 -7.458 -5.865 1.00 15.00 C ATOM 225 CD ARG A 492 -1.991 -8.909 -5.419 1.00 15.00 C ATOM 226 NE ARG A 492 -0.777 -9.685 -5.673 1.00 15.00 N ATOM 227 CZ ARG A 492 -0.752 -11.020 -5.737 1.00 15.00 C ATOM 228 NH1 ARG A 492 -1.873 -11.719 -5.601 1.00 15.00 N1+ ATOM 229 NH2 ARG A 492 0.393 -11.657 -5.947 1.00 15.00 N ATOM 0 H ARG A 492 -0.189 -5.578 -9.044 1.00 15.00 H new ATOM 0 HA ARG A 492 -2.982 -6.120 -8.214 1.00 15.00 H new ATOM 0 HB2 ARG A 492 -1.843 -8.202 -7.843 1.00 15.00 H new ATOM 0 HB3 ARG A 492 -0.364 -7.401 -7.353 1.00 15.00 H new ATOM 0 HG2 ARG A 492 -1.135 -6.948 -5.236 1.00 15.00 H new ATOM 0 HG3 ARG A 492 -2.818 -6.950 -5.723 1.00 15.00 H new ATOM 0 HD2 ARG A 492 -2.220 -8.939 -4.354 1.00 15.00 H new ATOM 0 HD3 ARG A 492 -2.829 -9.373 -5.939 1.00 15.00 H new ATOM 0 HE ARG A 492 0.098 -9.180 -5.809 1.00 15.00 H new ATOM 0 HH11 ARG A 492 -2.759 -11.237 -5.447 1.00 15.00 H new ATOM 0 HH12 ARG A 492 -1.848 -12.737 -5.651 1.00 15.00 H new ATOM 0 HH21 ARG A 492 1.258 -11.128 -6.060 1.00 15.00 H new ATOM 0 HH22 ARG A 492 0.408 -12.676 -5.995 1.00 15.00 H new ATOM 243 N PRO A 493 -2.805 -4.223 -6.557 1.00 15.00 N ATOM 244 CA PRO A 493 -2.677 -2.998 -5.769 1.00 15.00 C ATOM 245 C PRO A 493 -2.561 -3.232 -4.256 1.00 15.00 C ATOM 246 O PRO A 493 -3.399 -3.906 -3.649 1.00 15.00 O ATOM 247 CB PRO A 493 -3.977 -2.264 -6.094 1.00 15.00 C ATOM 248 CG PRO A 493 -4.975 -3.331 -6.437 1.00 15.00 C ATOM 249 CD PRO A 493 -4.209 -4.594 -6.772 1.00 15.00 C ATOM 0 HA PRO A 493 -1.763 -2.458 -6.017 1.00 15.00 H new ATOM 0 HB2 PRO A 493 -4.315 -1.672 -5.243 1.00 15.00 H new ATOM 0 HB3 PRO A 493 -3.839 -1.575 -6.927 1.00 15.00 H new ATOM 0 HG2 PRO A 493 -5.650 -3.505 -5.599 1.00 15.00 H new ATOM 0 HG3 PRO A 493 -5.589 -3.021 -7.283 1.00 15.00 H new ATOM 0 HD2 PRO A 493 -4.506 -5.423 -6.130 1.00 15.00 H new ATOM 0 HD3 PRO A 493 -4.386 -4.908 -7.801 1.00 15.00 H new ATOM 257 N PHE A 494 -1.504 -2.669 -3.658 1.00 15.00 N ATOM 258 CA PHE A 494 -1.328 -2.698 -2.209 1.00 15.00 C ATOM 259 C PHE A 494 -1.507 -1.302 -1.624 1.00 15.00 C ATOM 260 O PHE A 494 -1.192 -0.301 -2.274 1.00 15.00 O ATOM 261 CB PHE A 494 0.036 -3.292 -1.789 1.00 15.00 C ATOM 262 CG PHE A 494 1.272 -2.755 -2.485 1.00 15.00 C ATOM 263 CD1 PHE A 494 1.763 -1.483 -2.222 1.00 15.00 C ATOM 264 CD2 PHE A 494 1.969 -3.559 -3.371 1.00 15.00 C ATOM 265 CE1 PHE A 494 2.926 -1.022 -2.834 1.00 15.00 C ATOM 266 CE2 PHE A 494 3.121 -3.108 -3.986 1.00 15.00 C ATOM 267 CZ PHE A 494 3.600 -1.842 -3.718 1.00 15.00 C ATOM 0 H PHE A 494 -0.758 -2.188 -4.161 1.00 15.00 H new ATOM 0 HA PHE A 494 -2.098 -3.357 -1.807 1.00 15.00 H new ATOM 0 HB2 PHE A 494 0.157 -3.134 -0.717 1.00 15.00 H new ATOM 0 HB3 PHE A 494 -0.001 -4.369 -1.951 1.00 15.00 H new ATOM 0 HD1 PHE A 494 1.235 -0.841 -1.532 1.00 15.00 H new ATOM 0 HD2 PHE A 494 1.607 -4.554 -3.585 1.00 15.00 H new ATOM 0 HE1 PHE A 494 3.298 -0.031 -2.619 1.00 15.00 H new ATOM 0 HE2 PHE A 494 3.648 -3.748 -4.678 1.00 15.00 H new ATOM 0 HZ PHE A 494 4.501 -1.492 -4.199 1.00 15.00 H new ATOM 277 N PHE A 495 -2.005 -1.242 -0.394 1.00 15.00 N ATOM 278 CA PHE A 495 -2.279 0.031 0.258 1.00 15.00 C ATOM 279 C PHE A 495 -1.073 0.485 1.059 1.00 15.00 C ATOM 280 O PHE A 495 -0.629 -0.194 1.986 1.00 15.00 O ATOM 281 CB PHE A 495 -3.507 -0.068 1.171 1.00 15.00 C ATOM 282 CG PHE A 495 -4.695 -0.687 0.496 1.00 15.00 C ATOM 283 CD1 PHE A 495 -4.947 -0.421 -0.836 1.00 15.00 C ATOM 284 CD2 PHE A 495 -5.550 -1.534 1.182 1.00 15.00 C ATOM 285 CE1 PHE A 495 -6.031 -0.980 -1.479 1.00 15.00 C ATOM 286 CE2 PHE A 495 -6.641 -2.100 0.546 1.00 15.00 C ATOM 287 CZ PHE A 495 -6.881 -1.820 -0.788 1.00 15.00 C ATOM 0 H PHE A 495 -2.227 -2.062 0.171 1.00 15.00 H new ATOM 0 HA PHE A 495 -2.488 0.766 -0.519 1.00 15.00 H new ATOM 0 HB2 PHE A 495 -3.250 -0.656 2.052 1.00 15.00 H new ATOM 0 HB3 PHE A 495 -3.774 0.930 1.520 1.00 15.00 H new ATOM 0 HD1 PHE A 495 -4.285 0.235 -1.382 1.00 15.00 H new ATOM 0 HD2 PHE A 495 -5.363 -1.755 2.223 1.00 15.00 H new ATOM 0 HE1 PHE A 495 -6.215 -0.761 -2.521 1.00 15.00 H new ATOM 0 HE2 PHE A 495 -7.303 -2.758 1.089 1.00 15.00 H new ATOM 0 HZ PHE A 495 -7.732 -2.258 -1.288 1.00 15.00 H new ATOM 297 N ILE A 496 -0.539 1.624 0.674 1.00 15.00 N ATOM 298 CA ILE A 496 0.598 2.210 1.357 1.00 15.00 C ATOM 299 C ILE A 496 0.154 3.381 2.191 1.00 15.00 C ATOM 300 O ILE A 496 -0.313 4.376 1.647 1.00 15.00 O ATOM 301 CB ILE A 496 1.652 2.715 0.354 1.00 15.00 C ATOM 302 CG1 ILE A 496 2.084 1.581 -0.559 1.00 15.00 C ATOM 303 CG2 ILE A 496 2.854 3.306 1.085 1.00 15.00 C ATOM 304 CD1 ILE A 496 2.856 0.497 0.157 1.00 15.00 C ATOM 0 H ILE A 496 -0.878 2.170 -0.118 1.00 15.00 H new ATOM 0 HA ILE A 496 1.035 1.434 1.985 1.00 15.00 H new ATOM 0 HB ILE A 496 1.207 3.504 -0.253 1.00 15.00 H new ATOM 0 HG12 ILE A 496 1.201 1.142 -1.024 1.00 15.00 H new ATOM 0 HG13 ILE A 496 2.700 1.985 -1.363 1.00 15.00 H new ATOM 0 HG21 ILE A 496 3.586 3.656 0.357 1.00 15.00 H new ATOM 0 HG22 ILE A 496 2.528 4.142 1.704 1.00 15.00 H new ATOM 0 HG23 ILE A 496 3.307 2.542 1.717 1.00 15.00 H new ATOM 0 HD11 ILE A 496 3.134 -0.282 -0.553 1.00 15.00 H new ATOM 0 HD12 ILE A 496 3.757 0.923 0.599 1.00 15.00 H new ATOM 0 HD13 ILE A 496 2.235 0.067 0.943 1.00 15.00 H new ATOM 316 N ASP A 497 0.283 3.283 3.500 1.00 15.00 N ATOM 317 CA ASP A 497 0.108 4.467 4.306 1.00 15.00 C ATOM 318 C ASP A 497 1.457 5.124 4.440 1.00 15.00 C ATOM 319 O ASP A 497 2.438 4.520 4.870 1.00 15.00 O ATOM 320 CB ASP A 497 -0.508 4.201 5.674 1.00 15.00 C ATOM 321 CG ASP A 497 0.511 3.962 6.758 1.00 15.00 C ATOM 322 OD1 ASP A 497 0.979 2.819 6.896 1.00 15.00 O1- ATOM 323 OD2 ASP A 497 0.865 4.933 7.467 1.00 15.00 O ATOM 0 H ASP A 497 0.500 2.427 4.010 1.00 15.00 H new ATOM 0 HA ASP A 497 -0.607 5.120 3.806 1.00 15.00 H new ATOM 0 HB2 ASP A 497 -1.131 5.050 5.954 1.00 15.00 H new ATOM 0 HB3 ASP A 497 -1.164 3.333 5.605 1.00 15.00 H new ATOM 328 N HIS A 498 1.519 6.339 3.989 1.00 15.00 N ATOM 329 CA HIS A 498 2.785 7.018 3.877 1.00 15.00 C ATOM 330 C HIS A 498 3.278 7.606 5.197 1.00 15.00 C ATOM 331 O HIS A 498 4.453 7.954 5.309 1.00 15.00 O ATOM 332 CB HIS A 498 2.739 8.057 2.759 1.00 15.00 C ATOM 333 CG HIS A 498 2.869 7.422 1.404 1.00 15.00 C ATOM 334 ND1 HIS A 498 4.091 7.102 0.854 1.00 15.00 N ATOM 335 CD2 HIS A 498 1.936 7.000 0.510 1.00 15.00 C ATOM 336 CE1 HIS A 498 3.907 6.512 -0.309 1.00 15.00 C ATOM 337 NE2 HIS A 498 2.610 6.442 -0.552 1.00 15.00 N ATOM 0 H HIS A 498 0.711 6.886 3.691 1.00 15.00 H new ATOM 0 HA HIS A 498 3.527 6.265 3.611 1.00 15.00 H new ATOM 0 HB2 HIS A 498 1.801 8.609 2.814 1.00 15.00 H new ATOM 0 HB3 HIS A 498 3.543 8.780 2.901 1.00 15.00 H new ATOM 0 HD2 HIS A 498 0.865 7.087 0.614 1.00 15.00 H new ATOM 0 HE1 HIS A 498 4.688 6.145 -0.958 1.00 15.00 H new ATOM 0 HE2 HIS A 498 2.181 6.042 -1.386 1.00 15.00 H new ATOM 346 N ASN A 499 2.403 7.749 6.192 1.00 15.00 N ATOM 347 CA ASN A 499 2.847 8.357 7.444 1.00 15.00 C ATOM 348 C ASN A 499 3.588 7.354 8.345 1.00 15.00 C ATOM 349 O ASN A 499 4.689 7.648 8.813 1.00 15.00 O ATOM 350 CB ASN A 499 1.676 9.021 8.196 1.00 15.00 C ATOM 351 CG ASN A 499 0.581 8.055 8.618 1.00 15.00 C ATOM 352 OD1 ASN A 499 0.644 7.460 9.690 1.00 15.00 O ATOM 353 ND2 ASN A 499 -0.447 7.916 7.793 1.00 15.00 N ATOM 0 H ASN A 499 1.424 7.466 6.161 1.00 15.00 H new ATOM 0 HA ASN A 499 3.560 9.138 7.179 1.00 15.00 H new ATOM 0 HB2 ASN A 499 2.065 9.522 9.083 1.00 15.00 H new ATOM 0 HB3 ASN A 499 1.240 9.792 7.560 1.00 15.00 H new ATOM 0 HD21 ASN A 499 -1.220 7.298 8.041 1.00 15.00 H new ATOM 0 HD22 ASN A 499 -0.465 8.427 6.910 1.00 15.00 H new ATOM 360 N THR A 500 3.002 6.182 8.609 1.00 15.00 N ATOM 361 CA THR A 500 3.730 5.115 9.297 1.00 15.00 C ATOM 362 C THR A 500 4.630 4.320 8.347 1.00 15.00 C ATOM 363 O THR A 500 5.422 3.492 8.792 1.00 15.00 O ATOM 364 CB THR A 500 2.829 4.174 10.136 1.00 15.00 C ATOM 365 OG1 THR A 500 1.858 3.512 9.331 1.00 15.00 O ATOM 366 CG2 THR A 500 2.127 4.947 11.244 1.00 15.00 C ATOM 0 H THR A 500 2.040 5.951 8.361 1.00 15.00 H new ATOM 0 HA THR A 500 4.370 5.632 10.012 1.00 15.00 H new ATOM 0 HB THR A 500 3.481 3.419 10.576 1.00 15.00 H new ATOM 0 HG1 THR A 500 1.266 4.176 8.919 1.00 15.00 H new ATOM 0 HG21 THR A 500 1.500 4.267 11.821 1.00 15.00 H new ATOM 0 HG22 THR A 500 2.871 5.399 11.900 1.00 15.00 H new ATOM 0 HG23 THR A 500 1.507 5.729 10.806 1.00 15.00 H new ATOM 374 N LYS A 501 4.459 4.569 7.040 1.00 15.00 N ATOM 375 CA LYS A 501 5.181 3.869 5.958 1.00 15.00 C ATOM 376 C LYS A 501 4.997 2.347 6.044 1.00 15.00 C ATOM 377 O LYS A 501 5.960 1.576 5.993 1.00 15.00 O ATOM 378 CB LYS A 501 6.677 4.271 5.869 1.00 15.00 C ATOM 379 CG LYS A 501 7.580 3.784 6.998 1.00 15.00 C ATOM 380 CD LYS A 501 9.045 4.069 6.698 1.00 15.00 C ATOM 381 CE LYS A 501 9.970 3.508 7.772 1.00 15.00 C ATOM 382 NZ LYS A 501 9.798 4.201 9.076 1.00 15.00 N1+ ATOM 0 H LYS A 501 3.806 5.273 6.696 1.00 15.00 H new ATOM 0 HA LYS A 501 4.727 4.199 5.024 1.00 15.00 H new ATOM 0 HB2 LYS A 501 7.076 3.895 4.927 1.00 15.00 H new ATOM 0 HB3 LYS A 501 6.736 5.359 5.829 1.00 15.00 H new ATOM 0 HG2 LYS A 501 7.296 4.273 7.930 1.00 15.00 H new ATOM 0 HG3 LYS A 501 7.438 2.713 7.143 1.00 15.00 H new ATOM 0 HD2 LYS A 501 9.308 3.637 5.732 1.00 15.00 H new ATOM 0 HD3 LYS A 501 9.195 5.146 6.617 1.00 15.00 H new ATOM 0 HE2 LYS A 501 9.773 2.443 7.899 1.00 15.00 H new ATOM 0 HE3 LYS A 501 11.005 3.604 7.445 1.00 15.00 H new ATOM 0 HZ1 LYS A 501 10.492 3.835 9.758 1.00 15.00 H new ATOM 0 HZ2 LYS A 501 9.944 5.223 8.948 1.00 15.00 H new ATOM 0 HZ3 LYS A 501 8.837 4.031 9.435 1.00 15.00 H new ATOM 396 N THR A 502 3.746 1.920 6.164 1.00 15.00 N ATOM 397 CA THR A 502 3.430 0.506 6.330 1.00 15.00 C ATOM 398 C THR A 502 2.872 -0.107 5.041 1.00 15.00 C ATOM 399 O THR A 502 2.151 0.549 4.283 1.00 15.00 O ATOM 400 CB THR A 502 2.409 0.302 7.470 1.00 15.00 C ATOM 401 OG1 THR A 502 2.780 1.103 8.598 1.00 15.00 O ATOM 402 CG2 THR A 502 2.340 -1.161 7.892 1.00 15.00 C ATOM 0 H THR A 502 2.932 2.534 6.149 1.00 15.00 H new ATOM 0 HA THR A 502 4.363 0.001 6.580 1.00 15.00 H new ATOM 0 HB THR A 502 1.427 0.603 7.104 1.00 15.00 H new ATOM 0 HG1 THR A 502 2.253 1.929 8.600 1.00 15.00 H new ATOM 0 HG21 THR A 502 1.613 -1.274 8.696 1.00 15.00 H new ATOM 0 HG22 THR A 502 2.038 -1.771 7.041 1.00 15.00 H new ATOM 0 HG23 THR A 502 3.320 -1.486 8.241 1.00 15.00 H new ATOM 410 N THR A 503 3.229 -1.366 4.805 1.00 15.00 N ATOM 411 CA THR A 503 2.739 -2.120 3.662 1.00 15.00 C ATOM 412 C THR A 503 1.613 -3.064 4.076 1.00 15.00 C ATOM 413 O THR A 503 1.747 -3.804 5.051 1.00 15.00 O ATOM 414 CB THR A 503 3.874 -2.951 3.034 1.00 15.00 C ATOM 415 OG1 THR A 503 4.673 -3.543 4.069 1.00 15.00 O ATOM 416 CG2 THR A 503 4.757 -2.103 2.143 1.00 15.00 C ATOM 0 H THR A 503 3.867 -1.890 5.403 1.00 15.00 H new ATOM 0 HA THR A 503 2.362 -1.403 2.933 1.00 15.00 H new ATOM 0 HB THR A 503 3.418 -3.729 2.422 1.00 15.00 H new ATOM 0 HG1 THR A 503 5.353 -4.123 3.666 1.00 15.00 H new ATOM 0 HG21 THR A 503 5.546 -2.723 1.717 1.00 15.00 H new ATOM 0 HG22 THR A 503 4.158 -1.675 1.339 1.00 15.00 H new ATOM 0 HG23 THR A 503 5.203 -1.300 2.730 1.00 15.00 H new ATOM 424 N THR A 504 0.500 -3.033 3.353 1.00 15.00 N ATOM 425 CA THR A 504 -0.579 -3.978 3.603 1.00 15.00 C ATOM 426 C THR A 504 -1.358 -4.274 2.322 1.00 15.00 C ATOM 427 O THR A 504 -1.544 -3.398 1.473 1.00 15.00 O ATOM 428 CB THR A 504 -1.548 -3.469 4.704 1.00 15.00 C ATOM 429 OG1 THR A 504 -2.565 -4.453 4.968 1.00 15.00 O ATOM 430 CG2 THR A 504 -2.203 -2.153 4.308 1.00 15.00 C ATOM 0 H THR A 504 0.323 -2.371 2.597 1.00 15.00 H new ATOM 0 HA THR A 504 -0.117 -4.900 3.957 1.00 15.00 H new ATOM 0 HB THR A 504 -0.960 -3.300 5.606 1.00 15.00 H new ATOM 0 HG1 THR A 504 -3.444 -4.086 4.736 1.00 15.00 H new ATOM 0 HG21 THR A 504 -2.874 -1.827 5.102 1.00 15.00 H new ATOM 0 HG22 THR A 504 -1.434 -1.397 4.150 1.00 15.00 H new ATOM 0 HG23 THR A 504 -2.770 -2.291 3.388 1.00 15.00 H new ATOM 438 N TRP A 505 -1.785 -5.520 2.177 1.00 15.00 N ATOM 439 CA TRP A 505 -2.635 -5.916 1.063 1.00 15.00 C ATOM 440 C TRP A 505 -4.093 -5.876 1.484 1.00 15.00 C ATOM 441 O TRP A 505 -5.000 -5.890 0.651 1.00 15.00 O ATOM 442 CB TRP A 505 -2.328 -7.343 0.608 1.00 15.00 C ATOM 443 CG TRP A 505 -1.006 -7.539 -0.064 1.00 15.00 C ATOM 444 CD1 TRP A 505 0.074 -8.203 0.432 1.00 15.00 C ATOM 445 CD2 TRP A 505 -0.642 -7.105 -1.374 1.00 15.00 C ATOM 446 NE1 TRP A 505 1.086 -8.213 -0.495 1.00 15.00 N ATOM 447 CE2 TRP A 505 0.671 -7.545 -1.612 1.00 15.00 C ATOM 448 CE3 TRP A 505 -1.301 -6.389 -2.369 1.00 15.00 C ATOM 449 CZ2 TRP A 505 1.336 -7.295 -2.810 1.00 15.00 C ATOM 450 CZ3 TRP A 505 -0.641 -6.143 -3.553 1.00 15.00 C ATOM 451 CH2 TRP A 505 0.661 -6.595 -3.769 1.00 15.00 C ATOM 0 H TRP A 505 -1.555 -6.278 2.820 1.00 15.00 H new ATOM 0 HA TRP A 505 -2.442 -5.220 0.247 1.00 15.00 H new ATOM 0 HB2 TRP A 505 -2.374 -8.000 1.477 1.00 15.00 H new ATOM 0 HB3 TRP A 505 -3.114 -7.664 -0.076 1.00 15.00 H new ATOM 0 HD1 TRP A 505 0.127 -8.655 1.411 1.00 15.00 H new ATOM 0 HE1 TRP A 505 2.000 -8.649 -0.370 1.00 15.00 H new ATOM 0 HE3 TRP A 505 -2.309 -6.033 -2.216 1.00 15.00 H new ATOM 0 HZ2 TRP A 505 2.346 -7.641 -2.974 1.00 15.00 H new ATOM 0 HZ3 TRP A 505 -1.143 -5.588 -4.332 1.00 15.00 H new ATOM 0 HH2 TRP A 505 1.144 -6.387 -4.712 1.00 15.00 H new ATOM 462 N GLU A 506 -4.303 -5.850 2.785 1.00 15.00 N ATOM 463 CA GLU A 506 -5.618 -6.073 3.347 1.00 15.00 C ATOM 464 C GLU A 506 -6.114 -4.843 4.077 1.00 15.00 C ATOM 465 O GLU A 506 -5.324 -4.021 4.552 1.00 15.00 O ATOM 466 CB GLU A 506 -5.550 -7.290 4.270 1.00 15.00 C ATOM 467 CG GLU A 506 -6.897 -7.891 4.631 1.00 15.00 C ATOM 468 CD GLU A 506 -6.763 -9.303 5.162 1.00 15.00 C ATOM 469 OE1 GLU A 506 -6.357 -9.470 6.333 1.00 15.00 O1- ATOM 470 OE2 GLU A 506 -7.030 -10.255 4.397 1.00 15.00 O ATOM 0 H GLU A 506 -3.574 -5.675 3.476 1.00 15.00 H new ATOM 0 HA GLU A 506 -6.334 -6.268 2.549 1.00 15.00 H new ATOM 0 HB2 GLU A 506 -4.942 -8.058 3.792 1.00 15.00 H new ATOM 0 HB3 GLU A 506 -5.038 -7.004 5.189 1.00 15.00 H new ATOM 0 HG2 GLU A 506 -7.384 -7.266 5.380 1.00 15.00 H new ATOM 0 HG3 GLU A 506 -7.540 -7.894 3.751 1.00 15.00 H new ATOM 477 N ASP A 507 -7.434 -4.748 4.155 1.00 15.00 N ATOM 478 CA ASP A 507 -8.123 -3.597 4.713 1.00 15.00 C ATOM 479 C ASP A 507 -7.595 -3.225 6.100 1.00 15.00 C ATOM 480 O ASP A 507 -7.585 -4.056 7.011 1.00 15.00 O ATOM 481 CB ASP A 507 -9.626 -3.897 4.765 1.00 15.00 C ATOM 482 CG ASP A 507 -10.410 -2.927 5.625 1.00 15.00 C ATOM 483 OD1 ASP A 507 -10.159 -1.710 5.542 1.00 15.00 O ATOM 484 OD2 ASP A 507 -11.296 -3.391 6.377 1.00 15.00 O1- ATOM 0 H ASP A 507 -8.064 -5.480 3.827 1.00 15.00 H new ATOM 0 HA ASP A 507 -7.937 -2.737 4.070 1.00 15.00 H new ATOM 0 HB2 ASP A 507 -10.027 -3.877 3.752 1.00 15.00 H new ATOM 0 HB3 ASP A 507 -9.773 -4.908 5.146 1.00 15.00 H new ATOM 489 N PRO A 508 -7.125 -1.968 6.260 1.00 15.00 N ATOM 490 CA PRO A 508 -6.632 -1.438 7.541 1.00 15.00 C ATOM 491 C PRO A 508 -7.615 -1.595 8.698 1.00 15.00 C ATOM 492 O PRO A 508 -7.213 -1.532 9.862 1.00 15.00 O ATOM 493 CB PRO A 508 -6.406 0.054 7.261 1.00 15.00 C ATOM 494 CG PRO A 508 -7.083 0.322 5.958 1.00 15.00 C ATOM 495 CD PRO A 508 -6.997 -0.960 5.193 1.00 15.00 C ATOM 0 HA PRO A 508 -5.742 -1.983 7.857 1.00 15.00 H new ATOM 0 HB2 PRO A 508 -6.826 0.671 8.056 1.00 15.00 H new ATOM 0 HB3 PRO A 508 -5.342 0.286 7.206 1.00 15.00 H new ATOM 0 HG2 PRO A 508 -8.120 0.620 6.109 1.00 15.00 H new ATOM 0 HG3 PRO A 508 -6.593 1.134 5.420 1.00 15.00 H new ATOM 0 HD2 PRO A 508 -7.793 -1.047 4.453 1.00 15.00 H new ATOM 0 HD3 PRO A 508 -6.052 -1.052 4.657 1.00 15.00 H new ATOM 503 N ARG A 509 -8.894 -1.758 8.373 1.00 15.00 N ATOM 504 CA ARG A 509 -9.940 -1.959 9.372 1.00 15.00 C ATOM 505 C ARG A 509 -10.123 -0.710 10.225 1.00 15.00 C ATOM 506 O ARG A 509 -9.515 -0.630 11.319 1.00 15.00 O ATOM 507 CB ARG A 509 -9.618 -3.168 10.258 1.00 15.00 C ATOM 508 CG ARG A 509 -10.783 -4.119 10.430 1.00 15.00 C ATOM 509 CD ARG A 509 -11.244 -4.654 9.089 1.00 15.00 C ATOM 510 NE ARG A 509 -12.315 -5.631 9.224 1.00 15.00 N ATOM 511 CZ ARG A 509 -13.150 -5.956 8.243 1.00 15.00 C ATOM 512 NH1 ARG A 509 -13.071 -5.345 7.063 1.00 15.00 N1+ ATOM 513 NH2 ARG A 509 -14.069 -6.886 8.450 1.00 15.00 N ATOM 0 H ARG A 509 -9.235 -1.755 7.412 1.00 15.00 H new ATOM 0 HA ARG A 509 -10.874 -2.155 8.846 1.00 15.00 H new ATOM 0 HB2 ARG A 509 -8.777 -3.711 9.826 1.00 15.00 H new ATOM 0 HB3 ARG A 509 -9.300 -2.815 11.239 1.00 15.00 H new ATOM 0 HG2 ARG A 509 -10.490 -4.947 11.076 1.00 15.00 H new ATOM 0 HG3 ARG A 509 -11.607 -3.605 10.925 1.00 15.00 H new ATOM 0 HD2 ARG A 509 -11.586 -3.826 8.468 1.00 15.00 H new ATOM 0 HD3 ARG A 509 -10.400 -5.112 8.573 1.00 15.00 H new ATOM 0 HE ARG A 509 -12.431 -6.094 10.126 1.00 15.00 H new ATOM 0 HH11 ARG A 509 -12.367 -4.623 6.908 1.00 15.00 H new ATOM 0 HH12 ARG A 509 -13.715 -5.598 6.313 1.00 15.00 H new ATOM 0 HH21 ARG A 509 -14.132 -7.347 9.357 1.00 15.00 H new ATOM 0 HH22 ARG A 509 -14.714 -7.141 7.702 1.00 15.00 H new TER 527 ARG A 509 ATOM 528 N ARG B 925 -1.709 -18.088 -0.828 1.00 15.00 N ATOM 529 CA ARG B 925 -1.631 -17.297 0.422 1.00 15.00 C ATOM 530 C ARG B 925 -1.390 -15.833 0.107 1.00 15.00 C ATOM 531 O ARG B 925 -1.080 -15.477 -1.030 1.00 15.00 O ATOM 532 CB ARG B 925 -0.499 -17.807 1.316 1.00 15.00 C ATOM 533 CG ARG B 925 -0.776 -19.155 1.950 1.00 15.00 C ATOM 534 CD ARG B 925 0.414 -19.639 2.757 1.00 15.00 C ATOM 535 NE ARG B 925 1.610 -19.791 1.929 1.00 15.00 N ATOM 536 CZ ARG B 925 2.221 -20.951 1.713 1.00 15.00 C ATOM 537 NH1 ARG B 925 1.754 -22.065 2.263 1.00 15.00 N1+ ATOM 538 NH2 ARG B 925 3.303 -20.990 0.946 1.00 15.00 N ATOM 0 HA ARG B 925 -2.580 -17.407 0.946 1.00 15.00 H new ATOM 0 HB2 ARG B 925 0.414 -17.875 0.725 1.00 15.00 H new ATOM 0 HB3 ARG B 925 -0.315 -17.077 2.104 1.00 15.00 H new ATOM 0 HG2 ARG B 925 -1.651 -19.083 2.596 1.00 15.00 H new ATOM 0 HG3 ARG B 925 -1.012 -19.883 1.174 1.00 15.00 H new ATOM 0 HD2 ARG B 925 0.618 -18.933 3.562 1.00 15.00 H new ATOM 0 HD3 ARG B 925 0.172 -20.594 3.224 1.00 15.00 H new ATOM 0 HE ARG B 925 1.999 -18.956 1.491 1.00 15.00 H new ATOM 0 HH11 ARG B 925 0.923 -22.033 2.854 1.00 15.00 H new ATOM 0 HH12 ARG B 925 2.226 -22.953 2.095 1.00 15.00 H new ATOM 0 HH21 ARG B 925 3.661 -20.132 0.526 1.00 15.00 H new ATOM 0 HH22 ARG B 925 3.776 -21.878 0.777 1.00 15.00 H new ATOM 554 N LEU B 926 -1.525 -14.990 1.115 1.00 15.00 N ATOM 555 CA LEU B 926 -1.203 -13.586 0.967 1.00 15.00 C ATOM 556 C LEU B 926 0.246 -13.373 1.384 1.00 15.00 C ATOM 557 O LEU B 926 0.616 -13.649 2.528 1.00 15.00 O ATOM 558 CB LEU B 926 -2.168 -12.746 1.822 1.00 15.00 C ATOM 559 CG LEU B 926 -2.042 -11.220 1.705 1.00 15.00 C ATOM 560 CD1 LEU B 926 -3.364 -10.559 2.066 1.00 15.00 C ATOM 561 CD2 LEU B 926 -0.942 -10.689 2.617 1.00 15.00 C ATOM 0 H LEU B 926 -1.855 -15.255 2.043 1.00 15.00 H new ATOM 0 HA LEU B 926 -1.317 -13.270 -0.070 1.00 15.00 H new ATOM 0 HB2 LEU B 926 -3.188 -13.025 1.557 1.00 15.00 H new ATOM 0 HB3 LEU B 926 -2.024 -13.020 2.867 1.00 15.00 H new ATOM 0 HG LEU B 926 -1.783 -10.981 0.674 1.00 15.00 H new ATOM 0 HD11 LEU B 926 -3.265 -9.477 1.980 1.00 15.00 H new ATOM 0 HD12 LEU B 926 -4.142 -10.907 1.387 1.00 15.00 H new ATOM 0 HD13 LEU B 926 -3.633 -10.819 3.090 1.00 15.00 H new ATOM 0 HD21 LEU B 926 -0.875 -9.606 2.514 1.00 15.00 H new ATOM 0 HD22 LEU B 926 -1.174 -10.941 3.652 1.00 15.00 H new ATOM 0 HD23 LEU B 926 0.011 -11.140 2.339 1.00 15.00 H new ATOM 573 N ASP B 927 1.061 -12.890 0.457 1.00 15.00 N ATOM 574 CA ASP B 927 2.468 -12.649 0.738 1.00 15.00 C ATOM 575 C ASP B 927 2.741 -11.154 0.795 1.00 15.00 C ATOM 576 O ASP B 927 2.544 -10.439 -0.186 1.00 15.00 O ATOM 577 CB ASP B 927 3.357 -13.313 -0.324 1.00 15.00 C ATOM 578 CG ASP B 927 3.262 -14.831 -0.313 1.00 15.00 C ATOM 579 OD1 ASP B 927 3.812 -15.465 0.616 1.00 15.00 O1- ATOM 580 OD2 ASP B 927 2.641 -15.400 -1.241 1.00 15.00 O ATOM 0 H ASP B 927 0.773 -12.658 -0.494 1.00 15.00 H new ATOM 0 HA ASP B 927 2.707 -13.089 1.706 1.00 15.00 H new ATOM 0 HB2 ASP B 927 3.074 -12.944 -1.310 1.00 15.00 H new ATOM 0 HB3 ASP B 927 4.393 -13.018 -0.159 1.00 15.00 H new ATOM 585 N LEU B 928 3.213 -10.696 1.941 1.00 15.00 N ATOM 586 CA LEU B 928 3.447 -9.276 2.167 1.00 15.00 C ATOM 587 C LEU B 928 4.922 -8.955 1.935 1.00 15.00 C ATOM 588 O LEU B 928 5.794 -9.536 2.582 1.00 15.00 O ATOM 589 CB LEU B 928 3.012 -8.922 3.601 1.00 15.00 C ATOM 590 CG LEU B 928 2.895 -7.426 3.953 1.00 15.00 C ATOM 591 CD1 LEU B 928 4.262 -6.787 4.139 1.00 15.00 C ATOM 592 CD2 LEU B 928 2.099 -6.683 2.892 1.00 15.00 C ATOM 0 H LEU B 928 3.444 -11.290 2.737 1.00 15.00 H new ATOM 0 HA LEU B 928 2.862 -8.678 1.468 1.00 15.00 H new ATOM 0 HB2 LEU B 928 2.045 -9.389 3.785 1.00 15.00 H new ATOM 0 HB3 LEU B 928 3.722 -9.377 4.291 1.00 15.00 H new ATOM 0 HG LEU B 928 2.362 -7.353 4.901 1.00 15.00 H new ATOM 0 HD11 LEU B 928 4.140 -5.732 4.386 1.00 15.00 H new ATOM 0 HD12 LEU B 928 4.792 -7.290 4.948 1.00 15.00 H new ATOM 0 HD13 LEU B 928 4.835 -6.880 3.217 1.00 15.00 H new ATOM 0 HD21 LEU B 928 2.029 -5.629 3.161 1.00 15.00 H new ATOM 0 HD22 LEU B 928 2.599 -6.779 1.928 1.00 15.00 H new ATOM 0 HD23 LEU B 928 1.097 -7.107 2.825 1.00 15.00 H new ATOM 604 N PRO B 929 5.228 -8.042 0.995 1.00 15.00 N ATOM 605 CA PRO B 929 6.593 -7.620 0.735 1.00 15.00 C ATOM 606 C PRO B 929 7.013 -6.451 1.627 1.00 15.00 C ATOM 607 O PRO B 929 6.250 -5.498 1.817 1.00 15.00 O ATOM 608 CB PRO B 929 6.560 -7.186 -0.736 1.00 15.00 C ATOM 609 CG PRO B 929 5.116 -7.001 -1.101 1.00 15.00 C ATOM 610 CD PRO B 929 4.283 -7.348 0.108 1.00 15.00 C ATOM 0 HA PRO B 929 7.312 -8.413 0.941 1.00 15.00 H new ATOM 0 HB2 PRO B 929 7.116 -6.260 -0.878 1.00 15.00 H new ATOM 0 HB3 PRO B 929 7.026 -7.939 -1.372 1.00 15.00 H new ATOM 0 HG2 PRO B 929 4.930 -5.973 -1.410 1.00 15.00 H new ATOM 0 HG3 PRO B 929 4.851 -7.640 -1.943 1.00 15.00 H new ATOM 0 HD2 PRO B 929 3.872 -6.456 0.580 1.00 15.00 H new ATOM 0 HD3 PRO B 929 3.440 -7.986 -0.156 1.00 15.00 H new ATOM 618 N PRO B 930 8.229 -6.521 2.198 1.00 15.00 N ATOM 619 CA PRO B 930 8.801 -5.427 2.990 1.00 15.00 C ATOM 620 C PRO B 930 8.805 -4.128 2.197 1.00 15.00 C ATOM 621 O PRO B 930 9.081 -4.132 0.992 1.00 15.00 O ATOM 622 CB PRO B 930 10.239 -5.889 3.273 1.00 15.00 C ATOM 623 CG PRO B 930 10.482 -7.033 2.343 1.00 15.00 C ATOM 624 CD PRO B 930 9.142 -7.665 2.112 1.00 15.00 C ATOM 0 HA PRO B 930 8.233 -5.227 3.898 1.00 15.00 H new ATOM 0 HB2 PRO B 930 10.952 -5.083 3.098 1.00 15.00 H new ATOM 0 HB3 PRO B 930 10.355 -6.197 4.312 1.00 15.00 H new ATOM 0 HG2 PRO B 930 10.918 -6.689 1.405 1.00 15.00 H new ATOM 0 HG3 PRO B 930 11.182 -7.748 2.777 1.00 15.00 H new ATOM 0 HD2 PRO B 930 9.087 -8.155 1.140 1.00 15.00 H new ATOM 0 HD3 PRO B 930 8.916 -8.421 2.863 1.00 15.00 H new ATOM 632 N TYR B 931 8.503 -3.019 2.868 1.00 15.00 N ATOM 633 CA TYR B 931 8.375 -1.741 2.182 1.00 15.00 C ATOM 634 C TYR B 931 9.692 -1.362 1.509 1.00 15.00 C ATOM 635 O TYR B 931 10.726 -1.190 2.159 1.00 15.00 O ATOM 636 CB TYR B 931 7.952 -0.666 3.203 1.00 15.00 C ATOM 637 CG TYR B 931 7.830 0.756 2.672 1.00 15.00 C ATOM 638 CD1 TYR B 931 6.686 1.195 2.006 1.00 15.00 C ATOM 639 CD2 TYR B 931 8.849 1.677 2.881 1.00 15.00 C ATOM 640 CE1 TYR B 931 6.569 2.497 1.569 1.00 15.00 C ATOM 641 CE2 TYR B 931 8.739 2.981 2.437 1.00 15.00 C ATOM 642 CZ TYR B 931 7.596 3.385 1.782 1.00 15.00 C ATOM 643 OH TYR B 931 7.475 4.687 1.351 1.00 15.00 O ATOM 0 H TYR B 931 8.344 -2.981 3.875 1.00 15.00 H new ATOM 0 HA TYR B 931 7.615 -1.817 1.404 1.00 15.00 H new ATOM 0 HB2 TYR B 931 6.991 -0.956 3.628 1.00 15.00 H new ATOM 0 HB3 TYR B 931 8.674 -0.666 4.019 1.00 15.00 H new ATOM 0 HD1 TYR B 931 5.877 0.502 1.829 1.00 15.00 H new ATOM 0 HD2 TYR B 931 9.744 1.368 3.400 1.00 15.00 H new ATOM 0 HE1 TYR B 931 5.672 2.819 1.060 1.00 15.00 H new ATOM 0 HE2 TYR B 931 9.545 3.680 2.603 1.00 15.00 H new ATOM 0 HH TYR B 931 8.142 5.245 1.803 1.00 15.00 H new ATOM 653 N GLU B 932 9.618 -1.232 0.198 1.00 15.00 N ATOM 654 CA GLU B 932 10.685 -0.676 -0.608 1.00 15.00 C ATOM 655 C GLU B 932 10.218 0.669 -1.095 1.00 15.00 C ATOM 656 O GLU B 932 9.138 0.764 -1.681 1.00 15.00 O ATOM 657 CB GLU B 932 11.002 -1.594 -1.791 1.00 15.00 C ATOM 658 CG GLU B 932 11.802 -2.828 -1.410 1.00 15.00 C ATOM 659 CD GLU B 932 13.266 -2.520 -1.175 1.00 15.00 C ATOM 660 OE1 GLU B 932 13.617 -2.054 -0.074 1.00 15.00 O1- ATOM 661 OE2 GLU B 932 14.075 -2.734 -2.103 1.00 15.00 O ATOM 0 H GLU B 932 8.802 -1.515 -0.344 1.00 15.00 H new ATOM 0 HA GLU B 932 11.598 -0.578 -0.021 1.00 15.00 H new ATOM 0 HB2 GLU B 932 10.068 -1.907 -2.257 1.00 15.00 H new ATOM 0 HB3 GLU B 932 11.557 -1.029 -2.539 1.00 15.00 H new ATOM 0 HG2 GLU B 932 11.377 -3.268 -0.508 1.00 15.00 H new ATOM 0 HG3 GLU B 932 11.713 -3.573 -2.201 1.00 15.00 H new ATOM 668 N THR B 933 10.979 1.717 -0.861 1.00 15.00 N ATOM 669 CA THR B 933 10.453 3.018 -1.183 1.00 15.00 C ATOM 670 C THR B 933 10.447 3.259 -2.682 1.00 15.00 C ATOM 671 O THR B 933 11.471 3.220 -3.362 1.00 15.00 O ATOM 672 CB THR B 933 11.172 4.170 -0.472 1.00 15.00 C ATOM 673 OG1 THR B 933 11.461 3.804 0.887 1.00 15.00 O ATOM 674 CG2 THR B 933 10.273 5.403 -0.492 1.00 15.00 C ATOM 0 H THR B 933 11.920 1.697 -0.468 1.00 15.00 H new ATOM 0 HA THR B 933 9.428 3.010 -0.813 1.00 15.00 H new ATOM 0 HB THR B 933 12.109 4.387 -0.985 1.00 15.00 H new ATOM 0 HG1 THR B 933 10.639 3.498 1.325 1.00 15.00 H new ATOM 0 HG21 THR B 933 10.776 6.228 0.012 1.00 15.00 H new ATOM 0 HG22 THR B 933 10.062 5.683 -1.524 1.00 15.00 H new ATOM 0 HG23 THR B 933 9.338 5.180 0.022 1.00 15.00 H new ATOM 682 N PHE B 934 9.247 3.475 -3.153 1.00 15.00 N ATOM 683 CA PHE B 934 8.950 3.891 -4.500 1.00 15.00 C ATOM 684 C PHE B 934 8.755 5.411 -4.460 1.00 15.00 C ATOM 685 O PHE B 934 8.935 6.014 -3.400 1.00 15.00 O ATOM 686 CB PHE B 934 7.711 3.152 -5.036 1.00 15.00 C ATOM 687 CG PHE B 934 6.458 3.581 -4.359 1.00 15.00 C ATOM 688 CD1 PHE B 934 6.000 2.956 -3.210 1.00 15.00 C ATOM 689 CD2 PHE B 934 5.774 4.671 -4.846 1.00 15.00 C ATOM 690 CE1 PHE B 934 4.888 3.432 -2.571 1.00 15.00 C ATOM 691 CE2 PHE B 934 4.658 5.135 -4.222 1.00 15.00 C ATOM 692 CZ PHE B 934 4.219 4.520 -3.084 1.00 15.00 C ATOM 0 H PHE B 934 8.410 3.360 -2.581 1.00 15.00 H new ATOM 0 HA PHE B 934 9.761 3.642 -5.184 1.00 15.00 H new ATOM 0 HB2 PHE B 934 7.621 3.329 -6.108 1.00 15.00 H new ATOM 0 HB3 PHE B 934 7.845 2.079 -4.901 1.00 15.00 H new ATOM 0 HD1 PHE B 934 6.520 2.094 -2.819 1.00 15.00 H new ATOM 0 HD2 PHE B 934 6.129 5.166 -5.738 1.00 15.00 H new ATOM 0 HE1 PHE B 934 4.536 2.956 -1.668 1.00 15.00 H new ATOM 0 HE2 PHE B 934 4.123 5.983 -4.623 1.00 15.00 H new ATOM 0 HZ PHE B 934 3.338 4.891 -2.582 1.00 15.00 H new ATOM 702 N GLU B 935 8.436 6.024 -5.589 1.00 15.00 N ATOM 703 CA GLU B 935 8.421 7.484 -5.721 1.00 15.00 C ATOM 704 C GLU B 935 7.669 8.186 -4.580 1.00 15.00 C ATOM 705 O GLU B 935 6.638 7.712 -4.099 1.00 15.00 O ATOM 706 CB GLU B 935 7.707 7.848 -7.022 1.00 15.00 C ATOM 707 CG GLU B 935 6.280 7.293 -7.107 1.00 15.00 C ATOM 708 CD GLU B 935 6.202 6.018 -7.925 1.00 15.00 C ATOM 709 OE1 GLU B 935 6.897 5.039 -7.587 1.00 15.00 O1- ATOM 710 OE2 GLU B 935 5.443 5.990 -8.913 1.00 15.00 O ATOM 0 H GLU B 935 8.179 5.529 -6.443 1.00 15.00 H new ATOM 0 HA GLU B 935 9.460 7.814 -5.700 1.00 15.00 H new ATOM 0 HB2 GLU B 935 7.674 8.933 -7.119 1.00 15.00 H new ATOM 0 HB3 GLU B 935 8.287 7.471 -7.864 1.00 15.00 H new ATOM 0 HG2 GLU B 935 5.908 7.099 -6.101 1.00 15.00 H new ATOM 0 HG3 GLU B 935 5.626 8.045 -7.549 1.00 15.00 H new ATOM 717 N ASP B 936 8.203 9.333 -4.169 1.00 15.00 N ATOM 718 CA ASP B 936 7.593 10.152 -3.124 1.00 15.00 C ATOM 719 C ASP B 936 6.415 10.946 -3.679 1.00 15.00 C ATOM 720 O ASP B 936 6.517 11.577 -4.735 1.00 15.00 O ATOM 721 CB ASP B 936 8.629 11.115 -2.531 1.00 15.00 C ATOM 722 CG ASP B 936 8.010 12.147 -1.601 1.00 15.00 C ATOM 723 OD1 ASP B 936 7.709 11.809 -0.434 1.00 15.00 O ATOM 724 OD2 ASP B 936 7.838 13.308 -2.024 1.00 15.00 O1- ATOM 0 H ASP B 936 9.067 9.720 -4.549 1.00 15.00 H new ATOM 0 HA ASP B 936 7.230 9.487 -2.340 1.00 15.00 H new ATOM 0 HB2 ASP B 936 9.379 10.543 -1.984 1.00 15.00 H new ATOM 0 HB3 ASP B 936 9.148 11.627 -3.341 1.00 15.00 H new ATOM 729 N LEU B 937 5.307 10.924 -2.957 1.00 15.00 N ATOM 730 CA LEU B 937 4.111 11.649 -3.363 1.00 15.00 C ATOM 731 C LEU B 937 4.036 12.997 -2.650 1.00 15.00 C ATOM 732 O LEU B 937 4.387 14.030 -3.214 1.00 15.00 O ATOM 733 CB LEU B 937 2.850 10.829 -3.064 1.00 15.00 C ATOM 734 CG LEU B 937 2.571 9.651 -4.005 1.00 15.00 C ATOM 735 CD1 LEU B 937 2.442 10.132 -5.441 1.00 15.00 C ATOM 736 CD2 LEU B 937 3.649 8.587 -3.890 1.00 15.00 C ATOM 0 H LEU B 937 5.209 10.409 -2.082 1.00 15.00 H new ATOM 0 HA LEU B 937 4.168 11.820 -4.438 1.00 15.00 H new ATOM 0 HB2 LEU B 937 2.924 10.445 -2.047 1.00 15.00 H new ATOM 0 HB3 LEU B 937 1.991 11.499 -3.090 1.00 15.00 H new ATOM 0 HG LEU B 937 1.625 9.200 -3.705 1.00 15.00 H new ATOM 0 HD11 LEU B 937 2.244 9.281 -6.093 1.00 15.00 H new ATOM 0 HD12 LEU B 937 1.620 10.844 -5.514 1.00 15.00 H new ATOM 0 HD13 LEU B 937 3.369 10.616 -5.747 1.00 15.00 H new ATOM 0 HD21 LEU B 937 3.423 7.765 -4.569 1.00 15.00 H new ATOM 0 HD22 LEU B 937 4.615 9.018 -4.151 1.00 15.00 H new ATOM 0 HD23 LEU B 937 3.683 8.213 -2.867 1.00 15.00 H new HETATM 748 N NH2 B 938 3.585 12.978 -1.404 1.00 15.00 N TER 751 NH2 B 938