USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=7 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= -1.82 X(o=-1.8,f=-1.5) USER MOD Set 1.2: B 931 TYR OH : rot 180:sc= 0 USER MOD Single : A 485 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 490 ASN : amide:sc= -1.13 K(o=-1.1,f=-0.18) USER MOD Single : A 499 ASN : amide:sc= -0.422 K(o=-0.42,f=-1.6) USER MOD Single : A 500 THR OG1 : rot 46:sc= 0.392 USER MOD Single : A 501 LYS NZ :NH3+ -170:sc= -0.0147 (180deg=-0.142) USER MOD Single : A 502 THR OG1 : rot 180:sc= 0 USER MOD Single : A 503 THR OG1 : rot 180:sc= -0.836 USER MOD Single : A 504 THR OG1 : rot 112:sc= -0.163 USER MOD Single : B 933 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 478 -8.811 10.043 -2.112 1.00 15.00 N ATOM 2 CA PHE A 478 -9.840 8.979 -2.058 1.00 15.00 C ATOM 3 C PHE A 478 -9.510 7.976 -0.959 1.00 15.00 C ATOM 4 O PHE A 478 -10.380 7.249 -0.481 1.00 15.00 O ATOM 5 CB PHE A 478 -9.945 8.259 -3.406 1.00 15.00 C ATOM 6 CG PHE A 478 -10.213 9.181 -4.565 1.00 15.00 C ATOM 7 CD1 PHE A 478 -11.456 9.771 -4.726 1.00 15.00 C ATOM 8 CD2 PHE A 478 -9.218 9.458 -5.490 1.00 15.00 C ATOM 9 CE1 PHE A 478 -11.701 10.622 -5.789 1.00 15.00 C ATOM 10 CE2 PHE A 478 -9.458 10.307 -6.553 1.00 15.00 C ATOM 11 CZ PHE A 478 -10.702 10.890 -6.702 1.00 15.00 C ATOM 0 HA PHE A 478 -10.800 9.446 -1.836 1.00 15.00 H new ATOM 0 HB2 PHE A 478 -9.018 7.717 -3.591 1.00 15.00 H new ATOM 0 HB3 PHE A 478 -10.742 7.518 -3.351 1.00 15.00 H new ATOM 0 HD1 PHE A 478 -12.242 9.565 -4.014 1.00 15.00 H new ATOM 0 HD2 PHE A 478 -8.244 9.005 -5.378 1.00 15.00 H new ATOM 0 HE1 PHE A 478 -12.674 11.076 -5.904 1.00 15.00 H new ATOM 0 HE2 PHE A 478 -8.674 10.515 -7.267 1.00 15.00 H new ATOM 0 HZ PHE A 478 -10.892 11.554 -7.532 1.00 15.00 H new ATOM 21 N LEU A 479 -8.235 7.914 -0.601 1.00 15.00 N ATOM 22 CA LEU A 479 -7.776 7.096 0.508 1.00 15.00 C ATOM 23 C LEU A 479 -7.327 8.037 1.628 1.00 15.00 C ATOM 24 O LEU A 479 -6.961 9.178 1.338 1.00 15.00 O ATOM 25 CB LEU A 479 -6.617 6.202 0.039 1.00 15.00 C ATOM 26 CG LEU A 479 -6.641 4.754 0.546 1.00 15.00 C ATOM 27 CD1 LEU A 479 -7.791 3.985 -0.083 1.00 15.00 C ATOM 28 CD2 LEU A 479 -5.331 4.052 0.240 1.00 15.00 C ATOM 0 H LEU A 479 -7.492 8.430 -1.072 1.00 15.00 H new ATOM 0 HA LEU A 479 -8.572 6.447 0.874 1.00 15.00 H new ATOM 0 HB2 LEU A 479 -6.615 6.185 -1.051 1.00 15.00 H new ATOM 0 HB3 LEU A 479 -5.679 6.661 0.353 1.00 15.00 H new ATOM 0 HG LEU A 479 -6.781 4.782 1.627 1.00 15.00 H new ATOM 0 HD11 LEU A 479 -7.791 2.961 0.289 1.00 15.00 H new ATOM 0 HD12 LEU A 479 -8.735 4.465 0.176 1.00 15.00 H new ATOM 0 HD13 LEU A 479 -7.674 3.977 -1.167 1.00 15.00 H new ATOM 0 HD21 LEU A 479 -5.372 3.027 0.609 1.00 15.00 H new ATOM 0 HD22 LEU A 479 -5.166 4.043 -0.837 1.00 15.00 H new ATOM 0 HD23 LEU A 479 -4.512 4.581 0.728 1.00 15.00 H new ATOM 40 N PRO A 480 -7.368 7.593 2.903 1.00 15.00 N ATOM 41 CA PRO A 480 -6.949 8.408 4.064 1.00 15.00 C ATOM 42 C PRO A 480 -5.642 9.193 3.833 1.00 15.00 C ATOM 43 O PRO A 480 -4.809 8.797 3.023 1.00 15.00 O ATOM 44 CB PRO A 480 -6.762 7.351 5.150 1.00 15.00 C ATOM 45 CG PRO A 480 -7.771 6.308 4.825 1.00 15.00 C ATOM 46 CD PRO A 480 -7.843 6.259 3.323 1.00 15.00 C ATOM 0 HA PRO A 480 -7.676 9.185 4.301 1.00 15.00 H new ATOM 0 HB2 PRO A 480 -5.751 6.944 5.139 1.00 15.00 H new ATOM 0 HB3 PRO A 480 -6.927 7.768 6.144 1.00 15.00 H new ATOM 0 HG2 PRO A 480 -7.479 5.341 5.234 1.00 15.00 H new ATOM 0 HG3 PRO A 480 -8.742 6.556 5.255 1.00 15.00 H new ATOM 0 HD2 PRO A 480 -7.215 5.465 2.918 1.00 15.00 H new ATOM 0 HD3 PRO A 480 -8.859 6.069 2.977 1.00 15.00 H new ATOM 54 N PRO A 481 -5.429 10.279 4.610 1.00 15.00 N ATOM 55 CA PRO A 481 -4.365 11.282 4.366 1.00 15.00 C ATOM 56 C PRO A 481 -2.934 10.727 4.308 1.00 15.00 C ATOM 57 O PRO A 481 -2.009 11.435 3.903 1.00 15.00 O ATOM 58 CB PRO A 481 -4.502 12.250 5.548 1.00 15.00 C ATOM 59 CG PRO A 481 -5.279 11.503 6.575 1.00 15.00 C ATOM 60 CD PRO A 481 -6.214 10.618 5.809 1.00 15.00 C ATOM 0 HA PRO A 481 -4.502 11.729 3.381 1.00 15.00 H new ATOM 0 HB2 PRO A 481 -3.525 12.545 5.931 1.00 15.00 H new ATOM 0 HB3 PRO A 481 -5.017 13.164 5.251 1.00 15.00 H new ATOM 0 HG2 PRO A 481 -4.620 10.916 7.215 1.00 15.00 H new ATOM 0 HG3 PRO A 481 -5.828 12.185 7.224 1.00 15.00 H new ATOM 0 HD2 PRO A 481 -6.488 9.730 6.378 1.00 15.00 H new ATOM 0 HD3 PRO A 481 -7.141 11.132 5.554 1.00 15.00 H new ATOM 68 N GLY A 482 -2.740 9.495 4.752 1.00 15.00 N ATOM 69 CA GLY A 482 -1.439 8.864 4.615 1.00 15.00 C ATOM 70 C GLY A 482 -1.553 7.469 4.071 1.00 15.00 C ATOM 71 O GLY A 482 -0.586 6.716 4.066 1.00 15.00 O ATOM 0 H GLY A 482 -3.453 8.922 5.202 1.00 15.00 H new ATOM 0 HA2 GLY A 482 -0.812 9.462 3.954 1.00 15.00 H new ATOM 0 HA3 GLY A 482 -0.944 8.837 5.586 1.00 15.00 H new ATOM 75 N TRP A 483 -2.742 7.118 3.629 1.00 15.00 N ATOM 76 CA TRP A 483 -2.961 5.845 2.990 1.00 15.00 C ATOM 77 C TRP A 483 -2.949 6.048 1.493 1.00 15.00 C ATOM 78 O TRP A 483 -3.766 6.782 0.943 1.00 15.00 O ATOM 79 CB TRP A 483 -4.276 5.215 3.439 1.00 15.00 C ATOM 80 CG TRP A 483 -4.214 4.604 4.803 1.00 15.00 C ATOM 81 CD1 TRP A 483 -4.265 5.260 5.996 1.00 15.00 C ATOM 82 CD2 TRP A 483 -4.099 3.210 5.114 1.00 15.00 C ATOM 83 NE1 TRP A 483 -4.189 4.364 7.032 1.00 15.00 N ATOM 84 CE2 TRP A 483 -4.086 3.099 6.517 1.00 15.00 C ATOM 85 CE3 TRP A 483 -4.005 2.042 4.348 1.00 15.00 C ATOM 86 CZ2 TRP A 483 -3.989 1.872 7.166 1.00 15.00 C ATOM 87 CZ3 TRP A 483 -3.909 0.825 4.995 1.00 15.00 C ATOM 88 CH2 TRP A 483 -3.902 0.748 6.391 1.00 15.00 C ATOM 0 H TRP A 483 -3.574 7.703 3.703 1.00 15.00 H new ATOM 0 HA TRP A 483 -2.164 5.159 3.277 1.00 15.00 H new ATOM 0 HB2 TRP A 483 -5.056 5.976 3.426 1.00 15.00 H new ATOM 0 HB3 TRP A 483 -4.566 4.449 2.720 1.00 15.00 H new ATOM 0 HD1 TRP A 483 -4.353 6.330 6.110 1.00 15.00 H new ATOM 0 HE1 TRP A 483 -4.206 4.601 8.024 1.00 15.00 H new ATOM 0 HE3 TRP A 483 -4.007 2.091 3.269 1.00 15.00 H new ATOM 0 HZ2 TRP A 483 -3.983 1.809 8.244 1.00 15.00 H new ATOM 0 HZ3 TRP A 483 -3.838 -0.082 4.413 1.00 15.00 H new ATOM 0 HH2 TRP A 483 -3.826 -0.218 6.867 1.00 15.00 H new ATOM 99 N GLU A 484 -2.007 5.412 0.850 1.00 15.00 N ATOM 100 CA GLU A 484 -1.783 5.603 -0.560 1.00 15.00 C ATOM 101 C GLU A 484 -1.617 4.262 -1.246 1.00 15.00 C ATOM 102 O GLU A 484 -0.716 3.505 -0.931 1.00 15.00 O ATOM 103 CB GLU A 484 -0.565 6.498 -0.733 1.00 15.00 C ATOM 104 CG GLU A 484 -0.901 7.954 -0.478 1.00 15.00 C ATOM 105 CD GLU A 484 0.208 8.747 0.176 1.00 15.00 C ATOM 106 OE1 GLU A 484 1.289 8.890 -0.423 1.00 15.00 O ATOM 107 OE2 GLU A 484 -0.001 9.233 1.306 1.00 15.00 O1- ATOM 0 H GLU A 484 -1.372 4.745 1.289 1.00 15.00 H new ATOM 0 HA GLU A 484 -2.639 6.090 -1.028 1.00 15.00 H new ATOM 0 HB2 GLU A 484 0.221 6.180 -0.048 1.00 15.00 H new ATOM 0 HB3 GLU A 484 -0.171 6.386 -1.743 1.00 15.00 H new ATOM 0 HG2 GLU A 484 -1.158 8.426 -1.426 1.00 15.00 H new ATOM 0 HG3 GLU A 484 -1.788 8.004 0.154 1.00 15.00 H new ATOM 114 N MET A 485 -2.496 3.979 -2.182 1.00 15.00 N ATOM 115 CA MET A 485 -2.604 2.639 -2.752 1.00 15.00 C ATOM 116 C MET A 485 -2.018 2.579 -4.159 1.00 15.00 C ATOM 117 O MET A 485 -2.311 3.422 -5.005 1.00 15.00 O ATOM 118 CB MET A 485 -4.071 2.170 -2.744 1.00 15.00 C ATOM 119 CG MET A 485 -5.033 2.976 -3.615 1.00 15.00 C ATOM 120 SD MET A 485 -5.120 4.731 -3.190 1.00 15.00 S ATOM 121 CE MET A 485 -6.316 5.314 -4.392 1.00 15.00 C ATOM 0 H MET A 485 -3.152 4.656 -2.571 1.00 15.00 H new ATOM 0 HA MET A 485 -2.020 1.961 -2.130 1.00 15.00 H new ATOM 0 HB2 MET A 485 -4.102 1.130 -3.069 1.00 15.00 H new ATOM 0 HB3 MET A 485 -4.434 2.194 -1.717 1.00 15.00 H new ATOM 0 HG2 MET A 485 -4.729 2.880 -4.657 1.00 15.00 H new ATOM 0 HG3 MET A 485 -6.030 2.543 -3.533 1.00 15.00 H new ATOM 0 HE1 MET A 485 -6.476 6.384 -4.256 1.00 15.00 H new ATOM 0 HE2 MET A 485 -5.941 5.128 -5.398 1.00 15.00 H new ATOM 0 HE3 MET A 485 -7.259 4.785 -4.253 1.00 15.00 H new ATOM 131 N ARG A 486 -1.191 1.568 -4.399 1.00 15.00 N ATOM 132 CA ARG A 486 -0.516 1.412 -5.680 1.00 15.00 C ATOM 133 C ARG A 486 -0.269 -0.070 -5.963 1.00 15.00 C ATOM 134 O ARG A 486 -0.093 -0.866 -5.038 1.00 15.00 O ATOM 135 CB ARG A 486 0.792 2.215 -5.694 1.00 15.00 C ATOM 136 CG ARG A 486 1.950 1.565 -4.958 1.00 15.00 C ATOM 137 CD ARG A 486 2.832 0.781 -5.913 1.00 15.00 C ATOM 138 NE ARG A 486 3.172 1.574 -7.088 1.00 15.00 N ATOM 139 CZ ARG A 486 3.834 1.103 -8.138 1.00 15.00 C ATOM 140 NH1 ARG A 486 4.352 -0.115 -8.119 1.00 15.00 N1+ ATOM 141 NH2 ARG A 486 4.013 1.869 -9.196 1.00 15.00 N ATOM 0 H ARG A 486 -0.972 0.841 -3.718 1.00 15.00 H new ATOM 0 HA ARG A 486 -1.153 1.804 -6.473 1.00 15.00 H new ATOM 0 HB2 ARG A 486 1.087 2.382 -6.730 1.00 15.00 H new ATOM 0 HB3 ARG A 486 0.605 3.194 -5.254 1.00 15.00 H new ATOM 0 HG2 ARG A 486 2.542 2.331 -4.456 1.00 15.00 H new ATOM 0 HG3 ARG A 486 1.566 0.901 -4.184 1.00 15.00 H new ATOM 0 HD2 ARG A 486 3.744 0.475 -5.401 1.00 15.00 H new ATOM 0 HD3 ARG A 486 2.319 -0.130 -6.222 1.00 15.00 H new ATOM 0 HE ARG A 486 2.883 2.552 -7.104 1.00 15.00 H new ATOM 0 HH11 ARG A 486 4.244 -0.702 -7.292 1.00 15.00 H new ATOM 0 HH12 ARG A 486 4.859 -0.466 -8.932 1.00 15.00 H new ATOM 0 HH21 ARG A 486 3.643 2.820 -9.206 1.00 15.00 H new ATOM 0 HH22 ARG A 486 4.521 1.511 -10.005 1.00 15.00 H new ATOM 155 N ILE A 487 -0.244 -0.437 -7.237 1.00 15.00 N ATOM 156 CA ILE A 487 -0.204 -1.844 -7.613 1.00 15.00 C ATOM 157 C ILE A 487 1.184 -2.272 -8.079 1.00 15.00 C ATOM 158 O ILE A 487 1.943 -1.477 -8.624 1.00 15.00 O ATOM 159 CB ILE A 487 -1.223 -2.171 -8.729 1.00 15.00 C ATOM 160 CG1 ILE A 487 -0.925 -1.357 -9.994 1.00 15.00 C ATOM 161 CG2 ILE A 487 -2.643 -1.913 -8.246 1.00 15.00 C ATOM 162 CD1 ILE A 487 -1.799 -1.724 -11.176 1.00 15.00 C ATOM 0 H ILE A 487 -0.251 0.214 -8.022 1.00 15.00 H new ATOM 0 HA ILE A 487 -0.466 -2.399 -6.712 1.00 15.00 H new ATOM 0 HB ILE A 487 -1.131 -3.228 -8.977 1.00 15.00 H new ATOM 0 HG12 ILE A 487 -1.055 -0.298 -9.772 1.00 15.00 H new ATOM 0 HG13 ILE A 487 0.120 -1.499 -10.269 1.00 15.00 H new ATOM 0 HG21 ILE A 487 -3.347 -2.148 -9.044 1.00 15.00 H new ATOM 0 HG22 ILE A 487 -2.853 -2.541 -7.380 1.00 15.00 H new ATOM 0 HG23 ILE A 487 -2.748 -0.864 -7.967 1.00 15.00 H new ATOM 0 HD11 ILE A 487 -1.530 -1.107 -12.033 1.00 15.00 H new ATOM 0 HD12 ILE A 487 -1.652 -2.775 -11.425 1.00 15.00 H new ATOM 0 HD13 ILE A 487 -2.845 -1.555 -10.921 1.00 15.00 H new ATOM 174 N ALA A 488 1.497 -3.538 -7.852 1.00 15.00 N ATOM 175 CA ALA A 488 2.725 -4.140 -8.345 1.00 15.00 C ATOM 176 C ALA A 488 2.476 -4.721 -9.726 1.00 15.00 C ATOM 177 O ALA A 488 1.353 -5.127 -10.019 1.00 15.00 O ATOM 178 CB ALA A 488 3.206 -5.223 -7.387 1.00 15.00 C ATOM 0 H ALA A 488 0.906 -4.177 -7.320 1.00 15.00 H new ATOM 0 HA ALA A 488 3.502 -3.378 -8.411 1.00 15.00 H new ATOM 0 HB1 ALA A 488 4.126 -5.665 -7.769 1.00 15.00 H new ATOM 0 HB2 ALA A 488 3.394 -4.785 -6.407 1.00 15.00 H new ATOM 0 HB3 ALA A 488 2.442 -5.996 -7.298 1.00 15.00 H new ATOM 184 N PRO A 489 3.505 -4.761 -10.591 1.00 15.00 N ATOM 185 CA PRO A 489 3.365 -5.215 -11.987 1.00 15.00 C ATOM 186 C PRO A 489 2.794 -6.628 -12.112 1.00 15.00 C ATOM 187 O PRO A 489 2.323 -7.024 -13.176 1.00 15.00 O ATOM 188 CB PRO A 489 4.795 -5.165 -12.533 1.00 15.00 C ATOM 189 CG PRO A 489 5.506 -4.196 -11.651 1.00 15.00 C ATOM 190 CD PRO A 489 4.890 -4.349 -10.290 1.00 15.00 C ATOM 0 HA PRO A 489 2.661 -4.588 -12.533 1.00 15.00 H new ATOM 0 HB2 PRO A 489 5.265 -6.148 -12.501 1.00 15.00 H new ATOM 0 HB3 PRO A 489 4.810 -4.838 -13.573 1.00 15.00 H new ATOM 0 HG2 PRO A 489 6.575 -4.406 -11.622 1.00 15.00 H new ATOM 0 HG3 PRO A 489 5.392 -3.176 -12.019 1.00 15.00 H new ATOM 0 HD2 PRO A 489 5.412 -5.097 -9.694 1.00 15.00 H new ATOM 0 HD3 PRO A 489 4.919 -3.416 -9.728 1.00 15.00 H new ATOM 198 N ASN A 490 2.847 -7.387 -11.028 1.00 15.00 N ATOM 199 CA ASN A 490 2.302 -8.740 -11.016 1.00 15.00 C ATOM 200 C ASN A 490 0.802 -8.704 -10.707 1.00 15.00 C ATOM 201 O ASN A 490 0.149 -9.740 -10.589 1.00 15.00 O ATOM 202 CB ASN A 490 3.043 -9.586 -9.975 1.00 15.00 C ATOM 203 CG ASN A 490 2.699 -11.065 -10.037 1.00 15.00 C ATOM 204 OD1 ASN A 490 2.671 -11.742 -9.010 1.00 15.00 O ATOM 205 ND2 ASN A 490 2.456 -11.582 -11.234 1.00 15.00 N ATOM 0 H ASN A 490 3.261 -7.091 -10.144 1.00 15.00 H new ATOM 0 HA ASN A 490 2.439 -9.190 -11.999 1.00 15.00 H new ATOM 0 HB2 ASN A 490 4.117 -9.465 -10.118 1.00 15.00 H new ATOM 0 HB3 ASN A 490 2.810 -9.209 -8.979 1.00 15.00 H new ATOM 0 HD21 ASN A 490 2.236 -12.574 -11.326 1.00 15.00 H new ATOM 0 HD22 ASN A 490 2.489 -10.988 -12.062 1.00 15.00 H new ATOM 212 N GLY A 491 0.257 -7.499 -10.589 1.00 15.00 N ATOM 213 CA GLY A 491 -1.151 -7.347 -10.280 1.00 15.00 C ATOM 214 C GLY A 491 -1.407 -7.411 -8.790 1.00 15.00 C ATOM 215 O GLY A 491 -2.408 -7.969 -8.340 1.00 15.00 O ATOM 0 H GLY A 491 0.767 -6.623 -10.702 1.00 15.00 H new ATOM 0 HA2 GLY A 491 -1.508 -6.394 -10.670 1.00 15.00 H new ATOM 0 HA3 GLY A 491 -1.720 -8.130 -10.781 1.00 15.00 H new ATOM 219 N ARG A 492 -0.480 -6.863 -8.015 1.00 15.00 N ATOM 220 CA ARG A 492 -0.567 -6.922 -6.560 1.00 15.00 C ATOM 221 C ARG A 492 -0.873 -5.539 -5.993 1.00 15.00 C ATOM 222 O ARG A 492 -0.019 -4.661 -6.013 1.00 15.00 O ATOM 223 CB ARG A 492 0.751 -7.429 -5.965 1.00 15.00 C ATOM 224 CG ARG A 492 1.378 -8.602 -6.713 1.00 15.00 C ATOM 225 CD ARG A 492 0.649 -9.923 -6.471 1.00 15.00 C ATOM 226 NE ARG A 492 -0.692 -9.967 -7.060 1.00 15.00 N ATOM 227 CZ ARG A 492 -1.423 -11.080 -7.166 1.00 15.00 C ATOM 228 NH1 ARG A 492 -0.942 -12.240 -6.728 1.00 15.00 N1+ ATOM 229 NH2 ARG A 492 -2.635 -11.033 -7.705 1.00 15.00 N ATOM 0 H ARG A 492 0.341 -6.372 -8.369 1.00 15.00 H new ATOM 0 HA ARG A 492 -1.370 -7.610 -6.295 1.00 15.00 H new ATOM 0 HB2 ARG A 492 1.465 -6.606 -5.944 1.00 15.00 H new ATOM 0 HB3 ARG A 492 0.577 -7.726 -4.931 1.00 15.00 H new ATOM 0 HG2 ARG A 492 1.380 -8.385 -7.781 1.00 15.00 H new ATOM 0 HG3 ARG A 492 2.419 -8.706 -6.407 1.00 15.00 H new ATOM 0 HD2 ARG A 492 1.245 -10.738 -6.882 1.00 15.00 H new ATOM 0 HD3 ARG A 492 0.571 -10.095 -5.397 1.00 15.00 H new ATOM 0 HE ARG A 492 -1.091 -9.096 -7.410 1.00 15.00 H new ATOM 0 HH11 ARG A 492 -0.013 -12.281 -6.310 1.00 15.00 H new ATOM 0 HH12 ARG A 492 -1.503 -13.088 -6.810 1.00 15.00 H new ATOM 0 HH21 ARG A 492 -3.010 -10.146 -8.040 1.00 15.00 H new ATOM 0 HH22 ARG A 492 -3.191 -11.884 -7.785 1.00 15.00 H new ATOM 243 N PRO A 493 -2.099 -5.311 -5.512 1.00 15.00 N ATOM 244 CA PRO A 493 -2.488 -4.037 -4.934 1.00 15.00 C ATOM 245 C PRO A 493 -2.229 -3.970 -3.432 1.00 15.00 C ATOM 246 O PRO A 493 -2.847 -4.696 -2.653 1.00 15.00 O ATOM 247 CB PRO A 493 -3.990 -3.964 -5.222 1.00 15.00 C ATOM 248 CG PRO A 493 -4.434 -5.368 -5.530 1.00 15.00 C ATOM 249 CD PRO A 493 -3.214 -6.259 -5.509 1.00 15.00 C ATOM 0 HA PRO A 493 -1.916 -3.210 -5.353 1.00 15.00 H new ATOM 0 HB2 PRO A 493 -4.531 -3.566 -4.364 1.00 15.00 H new ATOM 0 HB3 PRO A 493 -4.192 -3.300 -6.062 1.00 15.00 H new ATOM 0 HG2 PRO A 493 -5.165 -5.706 -4.796 1.00 15.00 H new ATOM 0 HG3 PRO A 493 -4.919 -5.409 -6.505 1.00 15.00 H new ATOM 0 HD2 PRO A 493 -3.197 -6.896 -4.625 1.00 15.00 H new ATOM 0 HD3 PRO A 493 -3.183 -6.918 -6.377 1.00 15.00 H new ATOM 257 N PHE A 494 -1.303 -3.110 -3.032 1.00 15.00 N ATOM 258 CA PHE A 494 -0.980 -2.947 -1.623 1.00 15.00 C ATOM 259 C PHE A 494 -1.187 -1.502 -1.185 1.00 15.00 C ATOM 260 O PHE A 494 -0.934 -0.564 -1.947 1.00 15.00 O ATOM 261 CB PHE A 494 0.456 -3.411 -1.327 1.00 15.00 C ATOM 262 CG PHE A 494 1.530 -2.778 -2.181 1.00 15.00 C ATOM 263 CD1 PHE A 494 2.022 -1.513 -1.894 1.00 15.00 C ATOM 264 CD2 PHE A 494 2.062 -3.466 -3.261 1.00 15.00 C ATOM 265 CE1 PHE A 494 3.022 -0.947 -2.670 1.00 15.00 C ATOM 266 CE2 PHE A 494 3.057 -2.903 -4.039 1.00 15.00 C ATOM 267 CZ PHE A 494 3.537 -1.645 -3.742 1.00 15.00 C ATOM 0 H PHE A 494 -0.764 -2.516 -3.662 1.00 15.00 H new ATOM 0 HA PHE A 494 -1.658 -3.577 -1.047 1.00 15.00 H new ATOM 0 HB2 PHE A 494 0.678 -3.204 -0.280 1.00 15.00 H new ATOM 0 HB3 PHE A 494 0.504 -4.492 -1.455 1.00 15.00 H new ATOM 0 HD1 PHE A 494 1.621 -0.962 -1.056 1.00 15.00 H new ATOM 0 HD2 PHE A 494 1.695 -4.454 -3.497 1.00 15.00 H new ATOM 0 HE1 PHE A 494 3.397 0.038 -2.435 1.00 15.00 H new ATOM 0 HE2 PHE A 494 3.458 -3.449 -4.880 1.00 15.00 H new ATOM 0 HZ PHE A 494 4.316 -1.207 -4.348 1.00 15.00 H new ATOM 277 N PHE A 495 -1.654 -1.330 0.044 1.00 15.00 N ATOM 278 CA PHE A 495 -1.883 -0.004 0.593 1.00 15.00 C ATOM 279 C PHE A 495 -0.676 0.456 1.394 1.00 15.00 C ATOM 280 O PHE A 495 -0.259 -0.201 2.352 1.00 15.00 O ATOM 281 CB PHE A 495 -3.138 0.012 1.472 1.00 15.00 C ATOM 282 CG PHE A 495 -4.370 -0.470 0.760 1.00 15.00 C ATOM 283 CD1 PHE A 495 -4.989 0.329 -0.182 1.00 15.00 C ATOM 284 CD2 PHE A 495 -4.898 -1.723 1.026 1.00 15.00 C ATOM 285 CE1 PHE A 495 -6.116 -0.107 -0.849 1.00 15.00 C ATOM 286 CE2 PHE A 495 -6.026 -2.167 0.362 1.00 15.00 C ATOM 287 CZ PHE A 495 -6.635 -1.358 -0.578 1.00 15.00 C ATOM 0 H PHE A 495 -1.882 -2.095 0.679 1.00 15.00 H new ATOM 0 HA PHE A 495 -2.035 0.685 -0.238 1.00 15.00 H new ATOM 0 HB2 PHE A 495 -2.966 -0.612 2.349 1.00 15.00 H new ATOM 0 HB3 PHE A 495 -3.308 1.027 1.831 1.00 15.00 H new ATOM 0 HD1 PHE A 495 -4.586 1.307 -0.399 1.00 15.00 H new ATOM 0 HD2 PHE A 495 -4.424 -2.359 1.759 1.00 15.00 H new ATOM 0 HE1 PHE A 495 -6.591 0.529 -1.581 1.00 15.00 H new ATOM 0 HE2 PHE A 495 -6.431 -3.145 0.578 1.00 15.00 H new ATOM 0 HZ PHE A 495 -7.515 -1.703 -1.100 1.00 15.00 H new ATOM 297 N ILE A 496 -0.108 1.572 0.979 1.00 15.00 N ATOM 298 CA ILE A 496 1.007 2.176 1.678 1.00 15.00 C ATOM 299 C ILE A 496 0.501 3.148 2.717 1.00 15.00 C ATOM 300 O ILE A 496 0.009 4.219 2.369 1.00 15.00 O ATOM 301 CB ILE A 496 1.949 2.976 0.736 1.00 15.00 C ATOM 302 CG1 ILE A 496 2.543 2.103 -0.376 1.00 15.00 C ATOM 303 CG2 ILE A 496 3.075 3.604 1.544 1.00 15.00 C ATOM 304 CD1 ILE A 496 1.596 1.816 -1.516 1.00 15.00 C ATOM 0 H ILE A 496 -0.407 2.084 0.149 1.00 15.00 H new ATOM 0 HA ILE A 496 1.562 1.351 2.124 1.00 15.00 H new ATOM 0 HB ILE A 496 1.348 3.751 0.260 1.00 15.00 H new ATOM 0 HG12 ILE A 496 3.431 2.595 -0.772 1.00 15.00 H new ATOM 0 HG13 ILE A 496 2.869 1.157 0.056 1.00 15.00 H new ATOM 0 HG21 ILE A 496 3.732 4.164 0.878 1.00 15.00 H new ATOM 0 HG22 ILE A 496 2.655 4.278 2.290 1.00 15.00 H new ATOM 0 HG23 ILE A 496 3.646 2.821 2.043 1.00 15.00 H new ATOM 0 HD11 ILE A 496 2.097 1.193 -2.257 1.00 15.00 H new ATOM 0 HD12 ILE A 496 0.718 1.293 -1.137 1.00 15.00 H new ATOM 0 HD13 ILE A 496 1.289 2.754 -1.978 1.00 15.00 H new ATOM 316 N ASP A 497 0.602 2.804 3.985 1.00 15.00 N ATOM 317 CA ASP A 497 0.352 3.800 4.993 1.00 15.00 C ATOM 318 C ASP A 497 1.653 4.480 5.335 1.00 15.00 C ATOM 319 O ASP A 497 2.655 3.858 5.692 1.00 15.00 O ATOM 320 CB ASP A 497 -0.326 3.264 6.241 1.00 15.00 C ATOM 321 CG ASP A 497 0.599 3.176 7.428 1.00 15.00 C ATOM 322 OD1 ASP A 497 1.311 2.166 7.562 1.00 15.00 O ATOM 323 OD2 ASP A 497 0.626 4.133 8.231 1.00 15.00 O1- ATOM 0 H ASP A 497 0.847 1.875 4.329 1.00 15.00 H new ATOM 0 HA ASP A 497 -0.357 4.514 4.574 1.00 15.00 H new ATOM 0 HB2 ASP A 497 -1.170 3.907 6.493 1.00 15.00 H new ATOM 0 HB3 ASP A 497 -0.731 2.274 6.030 1.00 15.00 H new ATOM 328 N HIS A 498 1.640 5.760 5.146 1.00 15.00 N ATOM 329 CA HIS A 498 2.837 6.552 5.279 1.00 15.00 C ATOM 330 C HIS A 498 3.178 6.893 6.726 1.00 15.00 C ATOM 331 O HIS A 498 4.327 7.215 7.027 1.00 15.00 O ATOM 332 CB HIS A 498 2.763 7.793 4.392 1.00 15.00 C ATOM 333 CG HIS A 498 2.973 7.461 2.940 1.00 15.00 C ATOM 334 ND1 HIS A 498 4.225 7.367 2.369 1.00 15.00 N ATOM 335 CD2 HIS A 498 2.094 7.153 1.952 1.00 15.00 C ATOM 336 CE1 HIS A 498 4.107 7.011 1.106 1.00 15.00 C ATOM 337 NE2 HIS A 498 2.824 6.879 0.821 1.00 15.00 N ATOM 0 H HIS A 498 0.806 6.292 4.896 1.00 15.00 H new ATOM 0 HA HIS A 498 3.666 5.936 4.930 1.00 15.00 H new ATOM 0 HB2 HIS A 498 1.792 8.271 4.518 1.00 15.00 H new ATOM 0 HB3 HIS A 498 3.516 8.513 4.712 1.00 15.00 H new ATOM 0 HD2 HIS A 498 1.018 7.128 2.039 1.00 15.00 H new ATOM 0 HE1 HIS A 498 4.924 6.853 0.418 1.00 15.00 H new ATOM 0 HE2 HIS A 498 2.440 6.617 -0.087 1.00 15.00 H new ATOM 346 N ASN A 499 2.196 6.848 7.629 1.00 15.00 N ATOM 347 CA ASN A 499 2.468 7.270 8.999 1.00 15.00 C ATOM 348 C ASN A 499 3.161 6.178 9.820 1.00 15.00 C ATOM 349 O ASN A 499 4.183 6.450 10.455 1.00 15.00 O ATOM 350 CB ASN A 499 1.193 7.762 9.708 1.00 15.00 C ATOM 351 CG ASN A 499 0.081 6.727 9.781 1.00 15.00 C ATOM 352 OD1 ASN A 499 0.026 5.922 10.710 1.00 15.00 O ATOM 353 ND2 ASN A 499 -0.845 6.774 8.831 1.00 15.00 N ATOM 0 H ASN A 499 1.242 6.536 7.446 1.00 15.00 H new ATOM 0 HA ASN A 499 3.160 8.110 8.928 1.00 15.00 H new ATOM 0 HB2 ASN A 499 1.451 8.074 10.720 1.00 15.00 H new ATOM 0 HB3 ASN A 499 0.819 8.644 9.188 1.00 15.00 H new ATOM 0 HD21 ASN A 499 -1.635 6.129 8.856 1.00 15.00 H new ATOM 0 HD22 ASN A 499 -0.767 7.455 8.076 1.00 15.00 H new ATOM 360 N THR A 500 2.629 4.956 9.830 1.00 15.00 N ATOM 361 CA THR A 500 3.339 3.848 10.457 1.00 15.00 C ATOM 362 C THR A 500 4.408 3.271 9.530 1.00 15.00 C ATOM 363 O THR A 500 5.299 2.544 9.974 1.00 15.00 O ATOM 364 CB THR A 500 2.409 2.752 11.038 1.00 15.00 C ATOM 365 OG1 THR A 500 1.430 2.303 10.098 1.00 15.00 O ATOM 366 CG2 THR A 500 1.699 3.280 12.273 1.00 15.00 C ATOM 0 H THR A 500 1.727 4.713 9.419 1.00 15.00 H new ATOM 0 HA THR A 500 3.846 4.273 11.323 1.00 15.00 H new ATOM 0 HB THR A 500 3.043 1.902 11.290 1.00 15.00 H new ATOM 0 HG1 THR A 500 1.857 2.147 9.230 1.00 15.00 H new ATOM 0 HG21 THR A 500 1.047 2.506 12.677 1.00 15.00 H new ATOM 0 HG22 THR A 500 2.437 3.561 13.024 1.00 15.00 H new ATOM 0 HG23 THR A 500 1.103 4.153 12.005 1.00 15.00 H new ATOM 374 N LYS A 501 4.291 3.594 8.236 1.00 15.00 N ATOM 375 CA LYS A 501 5.303 3.249 7.236 1.00 15.00 C ATOM 376 C LYS A 501 5.326 1.739 6.976 1.00 15.00 C ATOM 377 O LYS A 501 6.381 1.099 6.980 1.00 15.00 O ATOM 378 CB LYS A 501 6.678 3.766 7.685 1.00 15.00 C ATOM 379 CG LYS A 501 7.747 3.760 6.603 1.00 15.00 C ATOM 380 CD LYS A 501 9.023 4.403 7.113 1.00 15.00 C ATOM 381 CE LYS A 501 10.112 4.433 6.053 1.00 15.00 C ATOM 382 NZ LYS A 501 10.510 3.070 5.618 1.00 15.00 N1+ ATOM 0 H LYS A 501 3.492 4.101 7.855 1.00 15.00 H new ATOM 0 HA LYS A 501 5.047 3.732 6.293 1.00 15.00 H new ATOM 0 HB2 LYS A 501 6.564 4.784 8.057 1.00 15.00 H new ATOM 0 HB3 LYS A 501 7.024 3.158 8.521 1.00 15.00 H new ATOM 0 HG2 LYS A 501 7.949 2.736 6.289 1.00 15.00 H new ATOM 0 HG3 LYS A 501 7.388 4.297 5.725 1.00 15.00 H new ATOM 0 HD2 LYS A 501 8.810 5.420 7.442 1.00 15.00 H new ATOM 0 HD3 LYS A 501 9.381 3.855 7.985 1.00 15.00 H new ATOM 0 HE2 LYS A 501 9.761 5.000 5.190 1.00 15.00 H new ATOM 0 HE3 LYS A 501 10.984 4.956 6.445 1.00 15.00 H new ATOM 0 HZ1 LYS A 501 11.363 3.130 5.027 1.00 15.00 H new ATOM 0 HZ2 LYS A 501 10.708 2.483 6.453 1.00 15.00 H new ATOM 0 HZ3 LYS A 501 9.738 2.641 5.069 1.00 15.00 H new ATOM 396 N THR A 502 4.152 1.178 6.728 1.00 15.00 N ATOM 397 CA THR A 502 4.027 -0.240 6.440 1.00 15.00 C ATOM 398 C THR A 502 2.933 -0.486 5.404 1.00 15.00 C ATOM 399 O THR A 502 1.975 0.280 5.290 1.00 15.00 O ATOM 400 CB THR A 502 3.750 -1.075 7.716 1.00 15.00 C ATOM 401 OG1 THR A 502 3.667 -2.470 7.391 1.00 15.00 O ATOM 402 CG2 THR A 502 2.468 -0.639 8.408 1.00 15.00 C ATOM 0 H THR A 502 3.269 1.688 6.721 1.00 15.00 H new ATOM 0 HA THR A 502 4.984 -0.567 6.034 1.00 15.00 H new ATOM 0 HB THR A 502 4.581 -0.906 8.401 1.00 15.00 H new ATOM 0 HG1 THR A 502 3.494 -2.986 8.206 1.00 15.00 H new ATOM 0 HG21 THR A 502 2.309 -1.248 9.298 1.00 15.00 H new ATOM 0 HG22 THR A 502 2.548 0.409 8.696 1.00 15.00 H new ATOM 0 HG23 THR A 502 1.626 -0.765 7.727 1.00 15.00 H new ATOM 410 N THR A 503 3.106 -1.537 4.625 1.00 15.00 N ATOM 411 CA THR A 503 2.158 -1.884 3.584 1.00 15.00 C ATOM 412 C THR A 503 1.191 -2.968 4.049 1.00 15.00 C ATOM 413 O THR A 503 1.586 -3.913 4.738 1.00 15.00 O ATOM 414 CB THR A 503 2.903 -2.352 2.325 1.00 15.00 C ATOM 415 OG1 THR A 503 4.056 -3.118 2.702 1.00 15.00 O ATOM 416 CG2 THR A 503 3.331 -1.165 1.480 1.00 15.00 C ATOM 0 H THR A 503 3.902 -2.170 4.695 1.00 15.00 H new ATOM 0 HA THR A 503 1.577 -0.991 3.350 1.00 15.00 H new ATOM 0 HB THR A 503 2.229 -2.972 1.734 1.00 15.00 H new ATOM 0 HG1 THR A 503 4.528 -3.416 1.897 1.00 15.00 H new ATOM 0 HG21 THR A 503 3.857 -1.520 0.594 1.00 15.00 H new ATOM 0 HG22 THR A 503 2.451 -0.598 1.177 1.00 15.00 H new ATOM 0 HG23 THR A 503 3.993 -0.524 2.062 1.00 15.00 H new ATOM 424 N THR A 504 -0.078 -2.816 3.694 1.00 15.00 N ATOM 425 CA THR A 504 -1.091 -3.796 4.053 1.00 15.00 C ATOM 426 C THR A 504 -1.785 -4.343 2.808 1.00 15.00 C ATOM 427 O THR A 504 -2.066 -3.598 1.866 1.00 15.00 O ATOM 428 CB THR A 504 -2.155 -3.190 4.998 1.00 15.00 C ATOM 429 OG1 THR A 504 -2.806 -2.081 4.364 1.00 15.00 O ATOM 430 CG2 THR A 504 -1.528 -2.730 6.307 1.00 15.00 C ATOM 0 H THR A 504 -0.429 -2.023 3.158 1.00 15.00 H new ATOM 0 HA THR A 504 -0.579 -4.607 4.571 1.00 15.00 H new ATOM 0 HB THR A 504 -2.888 -3.966 5.218 1.00 15.00 H new ATOM 0 HG1 THR A 504 -3.740 -2.313 4.178 1.00 15.00 H new ATOM 0 HG21 THR A 504 -2.299 -2.308 6.952 1.00 15.00 H new ATOM 0 HG22 THR A 504 -1.063 -3.580 6.806 1.00 15.00 H new ATOM 0 HG23 THR A 504 -0.772 -1.972 6.102 1.00 15.00 H new ATOM 438 N TRP A 505 -2.033 -5.648 2.792 1.00 15.00 N ATOM 439 CA TRP A 505 -2.839 -6.251 1.735 1.00 15.00 C ATOM 440 C TRP A 505 -4.323 -6.093 2.048 1.00 15.00 C ATOM 441 O TRP A 505 -5.181 -6.281 1.184 1.00 15.00 O ATOM 442 CB TRP A 505 -2.517 -7.739 1.572 1.00 15.00 C ATOM 443 CG TRP A 505 -1.140 -8.021 1.060 1.00 15.00 C ATOM 444 CD1 TRP A 505 -0.126 -8.638 1.732 1.00 15.00 C ATOM 445 CD2 TRP A 505 -0.627 -7.700 -0.238 1.00 15.00 C ATOM 446 NE1 TRP A 505 0.983 -8.732 0.927 1.00 15.00 N ATOM 447 CE2 TRP A 505 0.702 -8.157 -0.284 1.00 15.00 C ATOM 448 CE3 TRP A 505 -1.163 -7.073 -1.365 1.00 15.00 C ATOM 449 CZ2 TRP A 505 1.501 -8.005 -1.415 1.00 15.00 C ATOM 450 CZ3 TRP A 505 -0.368 -6.923 -2.484 1.00 15.00 C ATOM 451 CH2 TRP A 505 0.951 -7.387 -2.501 1.00 15.00 C ATOM 0 H TRP A 505 -1.691 -6.305 3.493 1.00 15.00 H new ATOM 0 HA TRP A 505 -2.601 -5.736 0.804 1.00 15.00 H new ATOM 0 HB2 TRP A 505 -2.641 -8.233 2.536 1.00 15.00 H new ATOM 0 HB3 TRP A 505 -3.243 -8.183 0.891 1.00 15.00 H new ATOM 0 HD1 TRP A 505 -0.186 -9.000 2.748 1.00 15.00 H new ATOM 0 HE1 TRP A 505 1.871 -9.160 1.188 1.00 15.00 H new ATOM 0 HE3 TRP A 505 -2.181 -6.712 -1.361 1.00 15.00 H new ATOM 0 HZ2 TRP A 505 2.520 -8.363 -1.432 1.00 15.00 H new ATOM 0 HZ3 TRP A 505 -0.772 -6.439 -3.361 1.00 15.00 H new ATOM 0 HH2 TRP A 505 1.547 -7.254 -3.392 1.00 15.00 H new ATOM 462 N GLU A 506 -4.614 -5.762 3.296 1.00 15.00 N ATOM 463 CA GLU A 506 -5.984 -5.644 3.762 1.00 15.00 C ATOM 464 C GLU A 506 -6.482 -4.231 3.677 1.00 15.00 C ATOM 465 O GLU A 506 -5.780 -3.276 4.021 1.00 15.00 O ATOM 466 CB GLU A 506 -6.105 -6.166 5.192 1.00 15.00 C ATOM 467 CG GLU A 506 -6.098 -7.682 5.284 1.00 15.00 C ATOM 468 CD GLU A 506 -7.361 -8.295 4.717 1.00 15.00 C ATOM 469 OE1 GLU A 506 -7.426 -8.513 3.489 1.00 15.00 O1- ATOM 470 OE2 GLU A 506 -8.300 -8.553 5.499 1.00 15.00 O ATOM 0 H GLU A 506 -3.911 -5.569 4.010 1.00 15.00 H new ATOM 0 HA GLU A 506 -6.608 -6.252 3.107 1.00 15.00 H new ATOM 0 HB2 GLU A 506 -5.282 -5.770 5.786 1.00 15.00 H new ATOM 0 HB3 GLU A 506 -7.027 -5.787 5.632 1.00 15.00 H new ATOM 0 HG2 GLU A 506 -5.234 -8.073 4.747 1.00 15.00 H new ATOM 0 HG3 GLU A 506 -5.987 -7.981 6.326 1.00 15.00 H new ATOM 477 N ASP A 507 -7.716 -4.127 3.221 1.00 15.00 N ATOM 478 CA ASP A 507 -8.354 -2.852 3.047 1.00 15.00 C ATOM 479 C ASP A 507 -8.714 -2.271 4.414 1.00 15.00 C ATOM 480 O ASP A 507 -9.361 -2.940 5.222 1.00 15.00 O ATOM 481 CB ASP A 507 -9.598 -3.012 2.169 1.00 15.00 C ATOM 482 CG ASP A 507 -10.273 -1.694 1.846 1.00 15.00 C ATOM 483 OD1 ASP A 507 -11.052 -1.205 2.688 1.00 15.00 O1- ATOM 484 OD2 ASP A 507 -10.044 -1.161 0.739 1.00 15.00 O ATOM 0 H ASP A 507 -8.296 -4.926 2.964 1.00 15.00 H new ATOM 0 HA ASP A 507 -7.673 -2.162 2.549 1.00 15.00 H new ATOM 0 HB2 ASP A 507 -9.318 -3.507 1.239 1.00 15.00 H new ATOM 0 HB3 ASP A 507 -10.311 -3.664 2.675 1.00 15.00 H new ATOM 489 N PRO A 508 -8.312 -1.018 4.689 1.00 15.00 N ATOM 490 CA PRO A 508 -8.425 -0.423 6.029 1.00 15.00 C ATOM 491 C PRO A 508 -9.859 -0.089 6.460 1.00 15.00 C ATOM 492 O PRO A 508 -10.073 0.412 7.565 1.00 15.00 O ATOM 493 CB PRO A 508 -7.588 0.853 5.920 1.00 15.00 C ATOM 494 CG PRO A 508 -7.633 1.217 4.476 1.00 15.00 C ATOM 495 CD PRO A 508 -7.710 -0.082 3.718 1.00 15.00 C ATOM 0 HA PRO A 508 -8.088 -1.126 6.791 1.00 15.00 H new ATOM 0 HB2 PRO A 508 -7.998 1.649 6.541 1.00 15.00 H new ATOM 0 HB3 PRO A 508 -6.564 0.684 6.253 1.00 15.00 H new ATOM 0 HG2 PRO A 508 -8.497 1.846 4.260 1.00 15.00 H new ATOM 0 HG3 PRO A 508 -6.747 1.783 4.189 1.00 15.00 H new ATOM 0 HD2 PRO A 508 -8.322 0.013 2.821 1.00 15.00 H new ATOM 0 HD3 PRO A 508 -6.724 -0.417 3.397 1.00 15.00 H new ATOM 503 N ARG A 509 -10.840 -0.353 5.610 1.00 15.00 N ATOM 504 CA ARG A 509 -12.226 -0.122 5.990 1.00 15.00 C ATOM 505 C ARG A 509 -13.027 -1.417 5.880 1.00 15.00 C ATOM 506 O ARG A 509 -13.763 -1.592 4.884 1.00 15.00 O ATOM 507 CB ARG A 509 -12.855 0.975 5.124 1.00 15.00 C ATOM 508 CG ARG A 509 -14.247 1.387 5.585 1.00 15.00 C ATOM 509 CD ARG A 509 -14.205 2.119 6.918 1.00 15.00 C ATOM 510 NE ARG A 509 -13.793 3.516 6.767 1.00 15.00 N ATOM 511 CZ ARG A 509 -12.969 4.153 7.597 1.00 15.00 C ATOM 512 NH1 ARG A 509 -12.399 3.510 8.610 1.00 15.00 N1+ ATOM 513 NH2 ARG A 509 -12.700 5.438 7.398 1.00 15.00 N ATOM 0 H ARG A 509 -10.707 -0.721 4.668 1.00 15.00 H new ATOM 0 HA ARG A 509 -12.246 0.214 7.027 1.00 15.00 H new ATOM 0 HB2 ARG A 509 -12.205 1.850 5.130 1.00 15.00 H new ATOM 0 HB3 ARG A 509 -12.910 0.626 4.093 1.00 15.00 H new ATOM 0 HG2 ARG A 509 -14.705 2.029 4.832 1.00 15.00 H new ATOM 0 HG3 ARG A 509 -14.877 0.502 5.675 1.00 15.00 H new ATOM 0 HD2 ARG A 509 -15.190 2.080 7.383 1.00 15.00 H new ATOM 0 HD3 ARG A 509 -13.515 1.609 7.590 1.00 15.00 H new ATOM 0 HE ARG A 509 -14.162 4.037 5.972 1.00 15.00 H new ATOM 0 HH11 ARG A 509 -12.591 2.519 8.758 1.00 15.00 H new ATOM 0 HH12 ARG A 509 -11.769 4.007 9.240 1.00 15.00 H new ATOM 0 HH21 ARG A 509 -13.124 5.932 6.613 1.00 15.00 H new ATOM 0 HH22 ARG A 509 -12.070 5.931 8.030 1.00 15.00 H new TER 527 ARG A 509 ATOM 528 N ARG B 925 -1.195 -17.697 0.327 1.00 15.00 N ATOM 529 CA ARG B 925 -1.115 -16.618 1.332 1.00 15.00 C ATOM 530 C ARG B 925 -0.381 -15.416 0.748 1.00 15.00 C ATOM 531 O ARG B 925 0.686 -15.559 0.148 1.00 15.00 O ATOM 532 CB ARG B 925 -0.395 -17.118 2.588 1.00 15.00 C ATOM 533 CG ARG B 925 -0.535 -16.182 3.776 1.00 15.00 C ATOM 534 CD ARG B 925 0.109 -16.755 5.023 1.00 15.00 C ATOM 535 NE ARG B 925 -0.236 -15.981 6.214 1.00 15.00 N ATOM 536 CZ ARG B 925 0.374 -16.110 7.393 1.00 15.00 C ATOM 537 NH1 ARG B 925 1.401 -16.937 7.527 1.00 15.00 N1+ ATOM 538 NH2 ARG B 925 -0.032 -15.393 8.435 1.00 15.00 N ATOM 0 HA ARG B 925 -2.126 -16.315 1.606 1.00 15.00 H new ATOM 0 HB2 ARG B 925 -0.789 -18.098 2.858 1.00 15.00 H new ATOM 0 HB3 ARG B 925 0.663 -17.251 2.363 1.00 15.00 H new ATOM 0 HG2 ARG B 925 -0.077 -15.222 3.538 1.00 15.00 H new ATOM 0 HG3 ARG B 925 -1.591 -15.992 3.967 1.00 15.00 H new ATOM 0 HD2 ARG B 925 -0.211 -17.789 5.156 1.00 15.00 H new ATOM 0 HD3 ARG B 925 1.192 -16.770 4.899 1.00 15.00 H new ATOM 0 HE ARG B 925 -0.991 -15.299 6.139 1.00 15.00 H new ATOM 0 HH11 ARG B 925 1.728 -17.478 6.726 1.00 15.00 H new ATOM 0 HH12 ARG B 925 1.864 -17.032 8.431 1.00 15.00 H new ATOM 0 HH21 ARG B 925 -0.811 -14.743 8.334 1.00 15.00 H new ATOM 0 HH22 ARG B 925 0.436 -15.493 9.336 1.00 15.00 H new ATOM 554 N LEU B 926 -0.952 -14.235 0.942 1.00 15.00 N ATOM 555 CA LEU B 926 -0.380 -13.002 0.414 1.00 15.00 C ATOM 556 C LEU B 926 0.980 -12.720 1.041 1.00 15.00 C ATOM 557 O LEU B 926 1.099 -12.587 2.261 1.00 15.00 O ATOM 558 CB LEU B 926 -1.323 -11.816 0.662 1.00 15.00 C ATOM 559 CG LEU B 926 -2.488 -11.663 -0.323 1.00 15.00 C ATOM 560 CD1 LEU B 926 -1.969 -11.542 -1.746 1.00 15.00 C ATOM 561 CD2 LEU B 926 -3.467 -12.823 -0.206 1.00 15.00 C ATOM 0 H LEU B 926 -1.818 -14.104 1.465 1.00 15.00 H new ATOM 0 HA LEU B 926 -0.249 -13.131 -0.660 1.00 15.00 H new ATOM 0 HB2 LEU B 926 -1.734 -11.909 1.667 1.00 15.00 H new ATOM 0 HB3 LEU B 926 -0.734 -10.899 0.642 1.00 15.00 H new ATOM 0 HG LEU B 926 -3.024 -10.748 -0.069 1.00 15.00 H new ATOM 0 HD11 LEU B 926 -2.809 -11.434 -2.432 1.00 15.00 H new ATOM 0 HD12 LEU B 926 -1.322 -10.668 -1.824 1.00 15.00 H new ATOM 0 HD13 LEU B 926 -1.403 -12.437 -2.004 1.00 15.00 H new ATOM 0 HD21 LEU B 926 -4.281 -12.685 -0.917 1.00 15.00 H new ATOM 0 HD22 LEU B 926 -2.951 -13.758 -0.423 1.00 15.00 H new ATOM 0 HD23 LEU B 926 -3.871 -12.858 0.806 1.00 15.00 H new ATOM 573 N ASP B 927 1.997 -12.627 0.198 1.00 15.00 N ATOM 574 CA ASP B 927 3.355 -12.381 0.657 1.00 15.00 C ATOM 575 C ASP B 927 3.647 -10.888 0.590 1.00 15.00 C ATOM 576 O ASP B 927 3.512 -10.274 -0.469 1.00 15.00 O ATOM 577 CB ASP B 927 4.354 -13.159 -0.206 1.00 15.00 C ATOM 578 CG ASP B 927 5.562 -13.625 0.580 1.00 15.00 C ATOM 579 OD1 ASP B 927 5.506 -14.735 1.152 1.00 15.00 O1- ATOM 580 OD2 ASP B 927 6.578 -12.900 0.626 1.00 15.00 O ATOM 0 H ASP B 927 1.906 -12.719 -0.814 1.00 15.00 H new ATOM 0 HA ASP B 927 3.456 -12.720 1.688 1.00 15.00 H new ATOM 0 HB2 ASP B 927 3.855 -14.023 -0.644 1.00 15.00 H new ATOM 0 HB3 ASP B 927 4.683 -12.529 -1.032 1.00 15.00 H new ATOM 585 N LEU B 928 4.032 -10.309 1.715 1.00 15.00 N ATOM 586 CA LEU B 928 4.216 -8.866 1.811 1.00 15.00 C ATOM 587 C LEU B 928 5.658 -8.496 1.459 1.00 15.00 C ATOM 588 O LEU B 928 6.598 -8.955 2.112 1.00 15.00 O ATOM 589 CB LEU B 928 3.850 -8.411 3.239 1.00 15.00 C ATOM 590 CG LEU B 928 3.598 -6.908 3.458 1.00 15.00 C ATOM 591 CD1 LEU B 928 4.894 -6.122 3.500 1.00 15.00 C ATOM 592 CD2 LEU B 928 2.674 -6.349 2.385 1.00 15.00 C ATOM 0 H LEU B 928 4.224 -10.816 2.579 1.00 15.00 H new ATOM 0 HA LEU B 928 3.564 -8.356 1.102 1.00 15.00 H new ATOM 0 HB2 LEU B 928 2.955 -8.951 3.546 1.00 15.00 H new ATOM 0 HB3 LEU B 928 4.654 -8.719 3.908 1.00 15.00 H new ATOM 0 HG LEU B 928 3.111 -6.801 4.427 1.00 15.00 H new ATOM 0 HD11 LEU B 928 4.674 -5.066 3.656 1.00 15.00 H new ATOM 0 HD12 LEU B 928 5.515 -6.488 4.318 1.00 15.00 H new ATOM 0 HD13 LEU B 928 5.426 -6.246 2.557 1.00 15.00 H new ATOM 0 HD21 LEU B 928 2.512 -5.286 2.562 1.00 15.00 H new ATOM 0 HD22 LEU B 928 3.129 -6.488 1.404 1.00 15.00 H new ATOM 0 HD23 LEU B 928 1.718 -6.872 2.419 1.00 15.00 H new ATOM 604 N PRO B 929 5.852 -7.674 0.414 1.00 15.00 N ATOM 605 CA PRO B 929 7.181 -7.219 0.000 1.00 15.00 C ATOM 606 C PRO B 929 7.709 -6.082 0.877 1.00 15.00 C ATOM 607 O PRO B 929 6.968 -5.153 1.210 1.00 15.00 O ATOM 608 CB PRO B 929 6.939 -6.721 -1.426 1.00 15.00 C ATOM 609 CG PRO B 929 5.532 -6.235 -1.417 1.00 15.00 C ATOM 610 CD PRO B 929 4.789 -7.133 -0.462 1.00 15.00 C ATOM 0 HA PRO B 929 7.930 -8.007 0.079 1.00 15.00 H new ATOM 0 HB2 PRO B 929 7.633 -5.923 -1.691 1.00 15.00 H new ATOM 0 HB3 PRO B 929 7.078 -7.520 -2.154 1.00 15.00 H new ATOM 0 HG2 PRO B 929 5.480 -5.195 -1.095 1.00 15.00 H new ATOM 0 HG3 PRO B 929 5.097 -6.282 -2.415 1.00 15.00 H new ATOM 0 HD2 PRO B 929 4.043 -6.580 0.109 1.00 15.00 H new ATOM 0 HD3 PRO B 929 4.262 -7.928 -0.989 1.00 15.00 H new ATOM 618 N PRO B 930 8.996 -6.144 1.260 1.00 15.00 N ATOM 619 CA PRO B 930 9.642 -5.075 2.028 1.00 15.00 C ATOM 620 C PRO B 930 9.515 -3.735 1.315 1.00 15.00 C ATOM 621 O PRO B 930 9.919 -3.601 0.159 1.00 15.00 O ATOM 622 CB PRO B 930 11.105 -5.517 2.105 1.00 15.00 C ATOM 623 CG PRO B 930 11.064 -6.993 1.915 1.00 15.00 C ATOM 624 CD PRO B 930 9.922 -7.254 0.976 1.00 15.00 C ATOM 0 HA PRO B 930 9.191 -4.931 3.010 1.00 15.00 H new ATOM 0 HB2 PRO B 930 11.705 -5.035 1.334 1.00 15.00 H new ATOM 0 HB3 PRO B 930 11.548 -5.253 3.065 1.00 15.00 H new ATOM 0 HG2 PRO B 930 12.003 -7.360 1.500 1.00 15.00 H new ATOM 0 HG3 PRO B 930 10.914 -7.505 2.865 1.00 15.00 H new ATOM 0 HD2 PRO B 930 10.247 -7.252 -0.064 1.00 15.00 H new ATOM 0 HD3 PRO B 930 9.459 -8.223 1.163 1.00 15.00 H new ATOM 632 N TYR B 931 8.944 -2.755 2.001 1.00 15.00 N ATOM 633 CA TYR B 931 8.581 -1.497 1.363 1.00 15.00 C ATOM 634 C TYR B 931 9.814 -0.646 1.056 1.00 15.00 C ATOM 635 O TYR B 931 10.572 -0.258 1.949 1.00 15.00 O ATOM 636 CB TYR B 931 7.605 -0.760 2.303 1.00 15.00 C ATOM 637 CG TYR B 931 7.274 0.679 1.948 1.00 15.00 C ATOM 638 CD1 TYR B 931 6.699 1.017 0.728 1.00 15.00 C ATOM 639 CD2 TYR B 931 7.515 1.701 2.862 1.00 15.00 C ATOM 640 CE1 TYR B 931 6.384 2.332 0.429 1.00 15.00 C ATOM 641 CE2 TYR B 931 7.201 3.012 2.569 1.00 15.00 C ATOM 642 CZ TYR B 931 6.638 3.323 1.354 1.00 15.00 C ATOM 643 OH TYR B 931 6.335 4.633 1.060 1.00 15.00 O ATOM 0 H TYR B 931 8.723 -2.806 2.995 1.00 15.00 H new ATOM 0 HA TYR B 931 8.102 -1.690 0.403 1.00 15.00 H new ATOM 0 HB2 TYR B 931 6.674 -1.325 2.338 1.00 15.00 H new ATOM 0 HB3 TYR B 931 8.024 -0.775 3.309 1.00 15.00 H new ATOM 0 HD1 TYR B 931 6.495 0.243 0.003 1.00 15.00 H new ATOM 0 HD2 TYR B 931 7.956 1.463 3.819 1.00 15.00 H new ATOM 0 HE1 TYR B 931 5.941 2.580 -0.524 1.00 15.00 H new ATOM 0 HE2 TYR B 931 7.397 3.791 3.291 1.00 15.00 H new ATOM 0 HH TYR B 931 6.576 5.203 1.820 1.00 15.00 H new ATOM 653 N GLU B 932 10.003 -0.375 -0.229 1.00 15.00 N ATOM 654 CA GLU B 932 10.926 0.644 -0.695 1.00 15.00 C ATOM 655 C GLU B 932 10.112 1.796 -1.254 1.00 15.00 C ATOM 656 O GLU B 932 8.886 1.738 -1.233 1.00 15.00 O ATOM 657 CB GLU B 932 11.920 0.090 -1.732 1.00 15.00 C ATOM 658 CG GLU B 932 11.511 -1.231 -2.369 1.00 15.00 C ATOM 659 CD GLU B 932 10.338 -1.100 -3.314 1.00 15.00 C ATOM 660 OE1 GLU B 932 10.563 -0.771 -4.493 1.00 15.00 O ATOM 661 OE2 GLU B 932 9.196 -1.345 -2.878 1.00 15.00 O1- ATOM 0 H GLU B 932 9.515 -0.862 -0.981 1.00 15.00 H new ATOM 0 HA GLU B 932 11.535 0.994 0.139 1.00 15.00 H new ATOM 0 HB2 GLU B 932 12.052 0.831 -2.520 1.00 15.00 H new ATOM 0 HB3 GLU B 932 12.890 -0.040 -1.251 1.00 15.00 H new ATOM 0 HG2 GLU B 932 12.362 -1.644 -2.911 1.00 15.00 H new ATOM 0 HG3 GLU B 932 11.258 -1.943 -1.583 1.00 15.00 H new ATOM 668 N THR B 933 10.743 2.846 -1.743 1.00 15.00 N ATOM 669 CA THR B 933 9.956 3.932 -2.279 1.00 15.00 C ATOM 670 C THR B 933 9.778 3.806 -3.788 1.00 15.00 C ATOM 671 O THR B 933 10.737 3.767 -4.562 1.00 15.00 O ATOM 672 CB THR B 933 10.519 5.321 -1.925 1.00 15.00 C ATOM 673 OG1 THR B 933 10.736 5.417 -0.506 1.00 15.00 O ATOM 674 CG2 THR B 933 9.541 6.407 -2.357 1.00 15.00 C ATOM 0 H THR B 933 11.755 2.967 -1.780 1.00 15.00 H new ATOM 0 HA THR B 933 8.980 3.849 -1.801 1.00 15.00 H new ATOM 0 HB THR B 933 11.466 5.457 -2.448 1.00 15.00 H new ATOM 0 HG1 THR B 933 11.096 6.302 -0.289 1.00 15.00 H new ATOM 0 HG21 THR B 933 9.948 7.386 -2.102 1.00 15.00 H new ATOM 0 HG22 THR B 933 9.385 6.348 -3.434 1.00 15.00 H new ATOM 0 HG23 THR B 933 8.590 6.265 -1.844 1.00 15.00 H new ATOM 682 N PHE B 934 8.521 3.707 -4.155 1.00 15.00 N ATOM 683 CA PHE B 934 8.046 3.787 -5.522 1.00 15.00 C ATOM 684 C PHE B 934 7.677 5.246 -5.785 1.00 15.00 C ATOM 685 O PHE B 934 7.876 6.081 -4.906 1.00 15.00 O ATOM 686 CB PHE B 934 6.845 2.862 -5.728 1.00 15.00 C ATOM 687 CG PHE B 934 5.620 3.364 -5.044 1.00 15.00 C ATOM 688 CD1 PHE B 934 5.438 3.172 -3.686 1.00 15.00 C ATOM 689 CD2 PHE B 934 4.677 4.075 -5.754 1.00 15.00 C ATOM 690 CE1 PHE B 934 4.330 3.679 -3.056 1.00 15.00 C ATOM 691 CE2 PHE B 934 3.574 4.594 -5.127 1.00 15.00 C ATOM 692 CZ PHE B 934 3.401 4.394 -3.779 1.00 15.00 C ATOM 0 H PHE B 934 7.768 3.562 -3.482 1.00 15.00 H new ATOM 0 HA PHE B 934 8.815 3.462 -6.223 1.00 15.00 H new ATOM 0 HB2 PHE B 934 6.647 2.760 -6.795 1.00 15.00 H new ATOM 0 HB3 PHE B 934 7.086 1.868 -5.352 1.00 15.00 H new ATOM 0 HD1 PHE B 934 6.173 2.620 -3.119 1.00 15.00 H new ATOM 0 HD2 PHE B 934 4.808 4.225 -6.815 1.00 15.00 H new ATOM 0 HE1 PHE B 934 4.187 3.518 -1.998 1.00 15.00 H new ATOM 0 HE2 PHE B 934 2.845 5.157 -5.690 1.00 15.00 H new ATOM 0 HZ PHE B 934 2.532 4.800 -3.283 1.00 15.00 H new ATOM 702 N GLU B 935 7.185 5.565 -6.977 1.00 15.00 N ATOM 703 CA GLU B 935 6.922 6.956 -7.357 1.00 15.00 C ATOM 704 C GLU B 935 6.145 7.709 -6.267 1.00 15.00 C ATOM 705 O GLU B 935 5.107 7.255 -5.783 1.00 15.00 O ATOM 706 CB GLU B 935 6.098 6.989 -8.646 1.00 15.00 C ATOM 707 CG GLU B 935 4.795 6.189 -8.566 1.00 15.00 C ATOM 708 CD GLU B 935 4.901 4.827 -9.212 1.00 15.00 C ATOM 709 OE1 GLU B 935 5.915 4.130 -8.993 1.00 15.00 O1- ATOM 710 OE2 GLU B 935 3.962 4.444 -9.946 1.00 15.00 O ATOM 0 H GLU B 935 6.959 4.882 -7.700 1.00 15.00 H new ATOM 0 HA GLU B 935 7.887 7.444 -7.498 1.00 15.00 H new ATOM 0 HB2 GLU B 935 5.863 8.025 -8.890 1.00 15.00 H new ATOM 0 HB3 GLU B 935 6.704 6.599 -9.464 1.00 15.00 H new ATOM 0 HG2 GLU B 935 4.512 6.069 -7.520 1.00 15.00 H new ATOM 0 HG3 GLU B 935 3.998 6.754 -9.049 1.00 15.00 H new ATOM 717 N ASP B 936 6.677 8.868 -5.890 1.00 15.00 N ATOM 718 CA ASP B 936 6.120 9.667 -4.801 1.00 15.00 C ATOM 719 C ASP B 936 4.715 10.159 -5.132 1.00 15.00 C ATOM 720 O ASP B 936 4.461 10.664 -6.229 1.00 15.00 O ATOM 721 CB ASP B 936 7.033 10.860 -4.507 1.00 15.00 C ATOM 722 CG ASP B 936 6.540 11.702 -3.344 1.00 15.00 C ATOM 723 OD1 ASP B 936 6.841 11.354 -2.181 1.00 15.00 O ATOM 724 OD2 ASP B 936 5.873 12.728 -3.587 1.00 15.00 O1- ATOM 0 H ASP B 936 7.502 9.279 -6.327 1.00 15.00 H new ATOM 0 HA ASP B 936 6.055 9.031 -3.918 1.00 15.00 H new ATOM 0 HB2 ASP B 936 8.038 10.498 -4.288 1.00 15.00 H new ATOM 0 HB3 ASP B 936 7.106 11.485 -5.397 1.00 15.00 H new ATOM 729 N LEU B 937 3.817 10.033 -4.164 1.00 15.00 N ATOM 730 CA LEU B 937 2.430 10.435 -4.337 1.00 15.00 C ATOM 731 C LEU B 937 2.289 11.946 -4.163 1.00 15.00 C ATOM 732 O LEU B 937 1.824 12.430 -3.127 1.00 15.00 O ATOM 733 CB LEU B 937 1.518 9.712 -3.332 1.00 15.00 C ATOM 734 CG LEU B 937 1.455 8.180 -3.437 1.00 15.00 C ATOM 735 CD1 LEU B 937 1.135 7.741 -4.860 1.00 15.00 C ATOM 736 CD2 LEU B 937 2.747 7.540 -2.948 1.00 15.00 C ATOM 0 H LEU B 937 4.029 9.651 -3.242 1.00 15.00 H new ATOM 0 HA LEU B 937 2.125 10.159 -5.346 1.00 15.00 H new ATOM 0 HB2 LEU B 937 1.847 9.971 -2.326 1.00 15.00 H new ATOM 0 HB3 LEU B 937 0.507 10.103 -3.447 1.00 15.00 H new ATOM 0 HG LEU B 937 0.648 7.838 -2.790 1.00 15.00 H new ATOM 0 HD11 LEU B 937 1.097 6.653 -4.905 1.00 15.00 H new ATOM 0 HD12 LEU B 937 0.170 8.151 -5.159 1.00 15.00 H new ATOM 0 HD13 LEU B 937 1.909 8.105 -5.536 1.00 15.00 H new ATOM 0 HD21 LEU B 937 2.672 6.456 -3.035 1.00 15.00 H new ATOM 0 HD22 LEU B 937 3.581 7.895 -3.553 1.00 15.00 H new ATOM 0 HD23 LEU B 937 2.915 7.810 -1.905 1.00 15.00 H new HETATM 748 N NH2 B 938 2.687 12.690 -5.185 1.00 15.00 N TER 751 NH2 B 938